Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-998.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 999. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 9-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------- amygdalin_10523 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.3196 -5.2024 -0.4327 C 2.7244 -5.2344 -0.3929 C 0.6498 -3.973 -0.5551 C 3.4562 -4.0325 -0.4398 C 1.3901 -2.7797 -0.6381 C -4.8776 2.9095 -0.5544 C -0.4062 1.3455 0.8635 C 4.7522 -1.438 -1.0873 C 2.806 -2.7776 -0.5507 C -3.6073 2.77 -1.4298 C 0.3942 0.3447 1.7235 C -3.8445 2.234 -2.8724 C 0.5958 0.827 3.1902 C -2.4864 2.0068 -3.6008 C 1.5292 -0.1519 3.9535 C -1.5274 1.1148 -2.7608 C 2.8623 -0.3876 3.1826 C -1.3934 1.702 -1.3312 C 2.5495 -0.8237 1.7258 C 3.5282 -1.467 -0.4701 N 5.7773 -1.4197 -1.6087 O -4.5555 3.3876 0.7498 O -4.672 3.131 -3.6098 O -0.6619 0.9582 3.8533 O -2.6889 1.4461 -4.8963 O 1.765 0.3197 5.278 O -0.2476 1.0132 -3.3841 O 3.6347 -1.3856 3.8473 O -2.7052 1.8765 -0.7531 O 1.6762 0.1398 1.0991 O -0.6216 0.8435 -0.4712 O 3.7179 -1.0187 0.8961 H 0.7848 -6.0718 -0.3703 H 3.2116 -6.1305 -0.3185 H -0.3727 -3.9452 -0.5735 H 4.4753 -4.0887 -0.3796 H 0.8699 -1.9027 -0.7281 H -5.3876 1.9498 -0.4481 H -5.5715 3.6234 -1.0024 H 0.1308 2.2978 0.8247 H -1.3682 1.5144 1.3556 H -3.1534 3.7657 -1.4833 H -0.1629 -0.5992 1.7208 H -4.3762 1.2799 -2.8112 H 1.0584 1.8185 3.1775 H -2.0129 2.9807 -3.7618 H 1.004 -1.107 4.0602 H -1.9379 0.1025 -2.7017 H 3.4481 0.5357 3.1715 H -0.8796 2.6674 -1.4088 H 2.0446 -1.7894 1.817 H 2.9762 -0.7002 -1.0218 H -5.4151 3.4914 1.2114 H -4.8559 2.6715 -4.456 H -0.4651 1.4164 4.6973 H -1.8033 1.4569 -5.319 H 2.2084 -0.4248 5.7374 H 0.2718 0.4023 -2.819 H 4.4452 -1.4927 3.3069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4057 estimate D2E/DX2 ! ! R2 R(1,3) 1.4054 estimate D2E/DX2 ! ! R3 R(1,33) 1.0226 estimate D2E/DX2 ! ! R4 R(2,4) 1.4079 estimate D2E/DX2 ! ! R5 R(2,34) 1.0227 estimate D2E/DX2 ! ! R6 R(3,5) 1.4067 estimate D2E/DX2 ! ! R7 R(3,35) 1.023 estimate D2E/DX2 ! ! R8 R(4,9) 1.4177 estimate D2E/DX2 ! ! R9 R(4,36) 1.0224 estimate D2E/DX2 ! ! R10 R(5,9) 1.4186 estimate D2E/DX2 ! ! R11 R(5,37) 1.0236 estimate D2E/DX2 ! ! R12 R(6,10) 1.549 estimate D2E/DX2 ! ! R13 R(6,22) 1.4259 estimate D2E/DX2 ! ! R14 R(6,38) 1.092 estimate D2E/DX2 ! ! R15 R(6,39) 1.0917 estimate D2E/DX2 ! ! R16 R(7,11) 1.5433 estimate D2E/DX2 ! ! R17 R(7,31) 1.4422 estimate D2E/DX2 ! ! R18 R(7,40) 1.094 estimate D2E/DX2 ! ! R19 R(7,41) 1.0937 estimate D2E/DX2 ! ! R20 R(8,20) 1.3711 estimate D2E/DX2 ! ! R21 R(8,21) 1.1502 estimate D2E/DX2 ! ! R22 R(9,20) 1.4986 estimate D2E/DX2 ! ! R23 R(10,12) 1.5571 estimate D2E/DX2 ! ! R24 R(10,29) 1.4388 estimate D2E/DX2 ! ! R25 R(10,42) 1.0956 estimate D2E/DX2 ! ! R26 R(11,13) 1.5571 estimate D2E/DX2 ! ! R27 R(11,30) 1.4406 estimate D2E/DX2 ! ! R28 R(11,43) 1.096 estimate D2E/DX2 ! ! R29 R(12,14) 1.5578 estimate D2E/DX2 ! ! R30 R(12,23) 1.4259 estimate D2E/DX2 ! ! R31 R(12,44) 1.094 estimate D2E/DX2 ! ! R32 R(13,15) 1.5531 estimate D2E/DX2 ! ! R33 R(13,24) 1.4278 estimate D2E/DX2 ! ! R34 R(13,45) 1.0942 estimate D2E/DX2 ! ! R35 R(14,16) 1.5559 estimate D2E/DX2 ! ! R36 R(14,25) 1.4261 estimate D2E/DX2 ! ! R37 R(14,46) 1.0948 estimate D2E/DX2 ! ! R38 R(15,17) 1.5579 estimate D2E/DX2 ! ! R39 R(15,26) 1.4256 estimate D2E/DX2 ! ! R40 R(15,47) 1.0952 estimate D2E/DX2 ! ! R41 R(16,18) 1.5513 estimate D2E/DX2 ! ! R42 R(16,27) 1.4271 estimate D2E/DX2 ! ! R43 R(16,48) 1.094 estimate D2E/DX2 ! ! R44 R(17,19) 1.5525 estimate D2E/DX2 ! ! R45 R(17,28) 1.4263 estimate D2E/DX2 ! ! R46 R(17,49) 1.0935 estimate D2E/DX2 ! ! R47 R(18,29) 1.4441 estimate D2E/DX2 ! ! R48 R(18,31) 1.4395 estimate D2E/DX2 ! ! R49 R(18,50) 1.0964 estimate D2E/DX2 ! ! R50 R(19,30) 1.4435 estimate D2E/DX2 ! ! R51 R(19,32) 1.4462 estimate D2E/DX2 ! ! R52 R(19,51) 1.0935 estimate D2E/DX2 ! ! R53 R(20,32) 1.4503 estimate D2E/DX2 ! ! R54 R(20,52) 1.0941 estimate D2E/DX2 ! ! R55 R(22,53) 0.9812 estimate D2E/DX2 ! ! R56 R(23,54) 0.9803 estimate D2E/DX2 ! ! R57 R(24,55) 0.9803 estimate D2E/DX2 ! ! R58 R(25,56) 0.9814 estimate D2E/DX2 ! ! R59 R(26,57) 0.9808 estimate D2E/DX2 ! ! R60 R(27,58) 0.981 estimate D2E/DX2 ! ! R61 R(28,59) 0.98 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.912 estimate D2E/DX2 ! ! A2 A(2,1,33) 120.1021 estimate D2E/DX2 ! ! A3 A(3,1,33) 119.9858 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.937 estimate D2E/DX2 ! ! A5 A(1,2,34) 119.8732 estimate D2E/DX2 ! ! A6 A(4,2,34) 120.1856 estimate D2E/DX2 ! ! A7 A(1,3,5) 119.7615 estimate D2E/DX2 ! ! A8 A(1,3,35) 120.1118 estimate D2E/DX2 ! ! A9 A(5,3,35) 120.1233 estimate D2E/DX2 ! ! A10 A(2,4,9) 121.3229 estimate D2E/DX2 ! ! A11 A(2,4,36) 117.9819 estimate D2E/DX2 ! ! A12 A(9,4,36) 120.6909 estimate D2E/DX2 ! ! A13 A(3,5,9) 121.5253 estimate D2E/DX2 ! ! A14 A(3,5,37) 117.6786 estimate D2E/DX2 ! ! A15 A(9,5,37) 120.7551 estimate D2E/DX2 ! ! A16 A(10,6,22) 111.2133 estimate D2E/DX2 ! ! A17 A(10,6,38) 111.0309 estimate D2E/DX2 ! ! A18 A(10,6,39) 110.3784 estimate D2E/DX2 ! ! A19 A(22,6,38) 108.1278 estimate D2E/DX2 ! ! A20 A(22,6,39) 107.4367 estimate D2E/DX2 ! ! A21 A(38,6,39) 108.53 estimate D2E/DX2 ! ! A22 A(11,7,31) 111.5586 estimate D2E/DX2 ! ! A23 A(11,7,40) 109.2496 estimate D2E/DX2 ! ! A24 A(11,7,41) 107.794 estimate D2E/DX2 ! ! A25 A(31,7,40) 110.0906 estimate D2E/DX2 ! ! A26 A(31,7,41) 109.8039 estimate D2E/DX2 ! ! A27 A(40,7,41) 108.2582 estimate D2E/DX2 ! ! A28 A(4,9,5) 117.4692 estimate D2E/DX2 ! ! A29 A(4,9,20) 123.292 estimate D2E/DX2 ! ! A30 A(5,9,20) 119.0528 estimate D2E/DX2 ! ! A31 A(6,10,12) 115.445 estimate D2E/DX2 ! ! A32 A(6,10,29) 107.7164 estimate D2E/DX2 ! ! A33 A(6,10,42) 106.589 estimate D2E/DX2 ! ! A34 A(12,10,29) 108.5107 estimate D2E/DX2 ! ! A35 A(12,10,42) 109.3119 estimate D2E/DX2 ! ! A36 A(29,10,42) 109.1234 estimate D2E/DX2 ! ! A37 A(7,11,13) 113.0282 estimate D2E/DX2 ! ! A38 A(7,11,30) 108.1937 estimate D2E/DX2 ! ! A39 A(7,11,43) 107.0662 estimate D2E/DX2 ! ! A40 A(13,11,30) 109.7007 estimate D2E/DX2 ! ! A41 A(13,11,43) 109.5653 estimate D2E/DX2 ! ! A42 A(30,11,43) 109.1937 estimate D2E/DX2 ! ! A43 A(10,12,14) 110.524 estimate D2E/DX2 ! ! A44 A(10,12,23) 110.547 estimate D2E/DX2 ! ! A45 A(10,12,44) 108.8095 estimate D2E/DX2 ! ! A46 A(14,12,23) 110.8483 estimate D2E/DX2 ! ! A47 A(14,12,44) 108.8257 estimate D2E/DX2 ! ! A48 A(23,12,44) 107.1889 estimate D2E/DX2 ! ! A49 A(11,13,15) 110.214 estimate D2E/DX2 ! ! A50 A(11,13,24) 110.6018 estimate D2E/DX2 ! ! A51 A(11,13,45) 108.9345 estimate D2E/DX2 ! ! A52 A(15,13,24) 111.042 estimate D2E/DX2 ! ! A53 A(15,13,45) 108.8297 estimate D2E/DX2 ! ! A54 A(24,13,45) 107.1294 estimate D2E/DX2 ! ! A55 A(12,14,16) 111.6247 estimate D2E/DX2 ! ! A56 A(12,14,25) 110.9974 estimate D2E/DX2 ! ! A57 A(12,14,46) 108.4262 estimate D2E/DX2 ! ! A58 A(16,14,25) 110.6434 estimate D2E/DX2 ! ! A59 A(16,14,46) 108.8322 estimate D2E/DX2 ! ! A60 A(25,14,46) 106.1155 estimate D2E/DX2 ! ! A61 A(13,15,17) 111.4962 estimate D2E/DX2 ! ! A62 A(13,15,26) 110.3357 estimate D2E/DX2 ! ! A63 A(13,15,47) 108.0196 estimate D2E/DX2 ! ! A64 A(17,15,26) 111.6083 estimate D2E/DX2 ! ! A65 A(17,15,47) 109.0642 estimate D2E/DX2 ! ! A66 A(26,15,47) 106.099 estimate D2E/DX2 ! ! A67 A(14,16,18) 109.4968 estimate D2E/DX2 ! ! A68 A(14,16,27) 110.9617 estimate D2E/DX2 ! ! A69 A(14,16,48) 109.1704 estimate D2E/DX2 ! ! A70 A(18,16,27) 110.6081 estimate D2E/DX2 ! ! A71 A(18,16,48) 109.4445 estimate D2E/DX2 ! ! A72 A(27,16,48) 107.1108 estimate D2E/DX2 ! ! A73 A(15,17,19) 109.5374 estimate D2E/DX2 ! ! A74 A(15,17,28) 109.7945 estimate D2E/DX2 ! ! A75 A(15,17,49) 109.6144 estimate D2E/DX2 ! ! A76 A(19,17,28) 110.4783 estimate D2E/DX2 ! ! A77 A(19,17,49) 109.6081 estimate D2E/DX2 ! ! A78 A(28,17,49) 107.7831 estimate D2E/DX2 ! ! A79 A(16,18,29) 109.6446 estimate D2E/DX2 ! ! A80 A(16,18,31) 111.7846 estimate D2E/DX2 ! ! A81 A(16,18,50) 107.9726 estimate D2E/DX2 ! ! A82 A(29,18,31) 108.6586 estimate D2E/DX2 ! ! A83 A(29,18,50) 110.3427 estimate D2E/DX2 ! ! A84 A(31,18,50) 108.4307 estimate D2E/DX2 ! ! A85 A(17,19,30) 109.9856 estimate D2E/DX2 ! ! A86 A(17,19,32) 114.4205 estimate D2E/DX2 ! ! A87 A(17,19,51) 105.2381 estimate D2E/DX2 ! ! A88 A(30,19,32) 109.2498 estimate D2E/DX2 ! ! A89 A(30,19,51) 110.2624 estimate D2E/DX2 ! ! A90 A(32,19,51) 107.5652 estimate D2E/DX2 ! ! A91 A(8,20,9) 115.1191 estimate D2E/DX2 ! ! A92 A(8,20,32) 107.5015 estimate D2E/DX2 ! ! A93 A(8,20,52) 102.0393 estimate D2E/DX2 ! ! A94 A(9,20,32) 112.5834 estimate D2E/DX2 ! ! A95 A(9,20,52) 110.0398 estimate D2E/DX2 ! ! A96 A(32,20,52) 108.9265 estimate D2E/DX2 ! ! A97 A(6,22,53) 105.5369 estimate D2E/DX2 ! ! A98 A(12,23,54) 105.094 estimate D2E/DX2 ! ! A99 A(13,24,55) 105.4234 estimate D2E/DX2 ! ! A100 A(14,25,56) 104.9999 estimate D2E/DX2 ! ! A101 A(15,26,57) 105.0019 estimate D2E/DX2 ! ! A102 A(16,27,58) 105.5187 estimate D2E/DX2 ! ! A103 A(17,28,59) 105.5069 estimate D2E/DX2 ! ! A104 A(10,29,18) 117.1491 estimate D2E/DX2 ! ! A105 A(11,30,19) 116.4319 estimate D2E/DX2 ! ! A106 A(7,31,18) 115.1749 estimate D2E/DX2 ! ! A107 A(19,32,20) 118.4522 estimate D2E/DX2 ! ! A108 L(20,8,21,32,-1) 180.2875 estimate D2E/DX2 ! ! A109 L(20,8,21,32,-2) 179.6402 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 1.692 estimate D2E/DX2 ! ! D2 D(3,1,2,34) -179.0482 estimate D2E/DX2 ! ! D3 D(33,1,2,4) -178.1496 estimate D2E/DX2 ! ! D4 D(33,1,2,34) 1.1103 estimate D2E/DX2 ! ! D5 D(2,1,3,5) 0.0416 estimate D2E/DX2 ! ! D6 D(2,1,3,35) -179.2937 estimate D2E/DX2 ! ! D7 D(33,1,3,5) 179.8833 estimate D2E/DX2 ! ! D8 D(33,1,3,35) 0.5481 estimate D2E/DX2 ! ! D9 D(1,2,4,9) -1.1169 estimate D2E/DX2 ! ! D10 D(1,2,4,36) 178.1314 estimate D2E/DX2 ! ! D11 D(34,2,4,9) 179.6256 estimate D2E/DX2 ! ! D12 D(34,2,4,36) -1.1261 estimate D2E/DX2 ! ! D13 D(1,3,5,9) -2.4132 estimate D2E/DX2 ! ! D14 D(1,3,5,37) 179.8997 estimate D2E/DX2 ! ! D15 D(35,3,5,9) 176.922 estimate D2E/DX2 ! ! D16 D(35,3,5,37) -0.7652 estimate D2E/DX2 ! ! D17 D(2,4,9,5) -1.1588 estimate D2E/DX2 ! ! D18 D(2,4,9,20) 173.8296 estimate D2E/DX2 ! ! D19 D(36,4,9,5) 179.6131 estimate D2E/DX2 ! ! D20 D(36,4,9,20) -5.3985 estimate D2E/DX2 ! ! D21 D(3,5,9,4) 2.9306 estimate D2E/DX2 ! ! D22 D(3,5,9,20) -172.2779 estimate D2E/DX2 ! ! D23 D(37,5,9,4) -179.4529 estimate D2E/DX2 ! ! D24 D(37,5,9,20) 5.3387 estimate D2E/DX2 ! ! D25 D(22,6,10,12) 179.1676 estimate D2E/DX2 ! ! D26 D(22,6,10,29) 57.7624 estimate D2E/DX2 ! ! D27 D(22,6,10,42) -59.2394 estimate D2E/DX2 ! ! D28 D(38,6,10,12) 58.7163 estimate D2E/DX2 ! ! D29 D(38,6,10,29) -62.6889 estimate D2E/DX2 ! ! D30 D(38,6,10,42) -179.6906 estimate D2E/DX2 ! ! D31 D(39,6,10,12) -61.684 estimate D2E/DX2 ! ! D32 D(39,6,10,29) 176.9109 estimate D2E/DX2 ! ! D33 D(39,6,10,42) 59.9091 estimate D2E/DX2 ! ! D34 D(10,6,22,53) 176.9514 estimate D2E/DX2 ! ! D35 D(38,6,22,53) -60.8989 estimate D2E/DX2 ! ! D36 D(39,6,22,53) 56.0588 estimate D2E/DX2 ! ! D37 D(31,7,11,13) -177.6181 estimate D2E/DX2 ! ! D38 D(31,7,11,30) 60.6954 estimate D2E/DX2 ! ! D39 D(31,7,11,43) -56.8791 estimate D2E/DX2 ! ! D40 D(40,7,11,13) 60.4314 estimate D2E/DX2 ! ! D41 D(40,7,11,30) -61.2551 estimate D2E/DX2 ! ! D42 D(40,7,11,43) -178.8296 estimate D2E/DX2 ! ! D43 D(41,7,11,13) -56.9946 estimate D2E/DX2 ! ! D44 D(41,7,11,30) -178.6811 estimate D2E/DX2 ! ! D45 D(41,7,11,43) 63.7444 estimate D2E/DX2 ! ! D46 D(11,7,31,18) 178.4041 estimate D2E/DX2 ! ! D47 D(40,7,31,18) -60.1321 estimate D2E/DX2 ! ! D48 D(41,7,31,18) 58.9642 estimate D2E/DX2 ! ! D49 D(4,9,20,8) 38.9599 estimate D2E/DX2 ! ! D50 D(4,9,20,32) -84.7319 estimate D2E/DX2 ! ! D51 D(4,9,20,52) 153.5566 estimate D2E/DX2 ! ! D52 D(5,9,20,8) -146.1269 estimate D2E/DX2 ! ! D53 D(5,9,20,32) 90.1813 estimate D2E/DX2 ! ! D54 D(5,9,20,52) -31.5302 estimate D2E/DX2 ! ! D55 D(6,10,12,14) -174.4483 estimate D2E/DX2 ! ! D56 D(6,10,12,23) 62.4483 estimate D2E/DX2 ! ! D57 D(6,10,12,44) -55.0082 estimate D2E/DX2 ! ! D58 D(29,10,12,14) -53.4723 estimate D2E/DX2 ! ! D59 D(29,10,12,23) -176.5757 estimate D2E/DX2 ! ! D60 D(29,10,12,44) 65.9678 estimate D2E/DX2 ! ! D61 D(42,10,12,14) 65.4354 estimate D2E/DX2 ! ! D62 D(42,10,12,23) -57.668 estimate D2E/DX2 ! ! D63 D(42,10,12,44) -175.1245 estimate D2E/DX2 ! ! D64 D(6,10,29,18) -174.1368 estimate D2E/DX2 ! ! D65 D(12,10,29,18) 60.2298 estimate D2E/DX2 ! ! D66 D(42,10,29,18) -58.7966 estimate D2E/DX2 ! ! D67 D(7,11,13,15) -174.1389 estimate D2E/DX2 ! ! D68 D(7,11,13,24) 62.6879 estimate D2E/DX2 ! ! D69 D(7,11,13,45) -54.803 estimate D2E/DX2 ! ! D70 D(30,11,13,15) -53.3047 estimate D2E/DX2 ! ! D71 D(30,11,13,24) -176.4779 estimate D2E/DX2 ! ! D72 D(30,11,13,45) 66.0312 estimate D2E/DX2 ! ! D73 D(43,11,13,15) 66.5537 estimate D2E/DX2 ! ! D74 D(43,11,13,24) -56.6195 estimate D2E/DX2 ! ! D75 D(43,11,13,45) -174.1104 estimate D2E/DX2 ! ! D76 D(7,11,30,19) -176.9998 estimate D2E/DX2 ! ! D77 D(13,11,30,19) 59.2859 estimate D2E/DX2 ! ! D78 D(43,11,30,19) -60.7992 estimate D2E/DX2 ! ! D79 D(10,12,14,16) 52.8377 estimate D2E/DX2 ! ! D80 D(10,12,14,25) 176.7808 estimate D2E/DX2 ! ! D81 D(10,12,14,46) -67.0351 estimate D2E/DX2 ! ! D82 D(23,12,14,16) 175.766 estimate D2E/DX2 ! ! D83 D(23,12,14,25) -60.2909 estimate D2E/DX2 ! ! D84 D(23,12,14,46) 55.8931 estimate D2E/DX2 ! ! D85 D(44,12,14,16) -66.5926 estimate D2E/DX2 ! ! D86 D(44,12,14,25) 57.3505 estimate D2E/DX2 ! ! D87 D(44,12,14,46) 173.5346 estimate D2E/DX2 ! ! D88 D(10,12,23,54) -173.48 estimate D2E/DX2 ! ! D89 D(14,12,23,54) 63.6051 estimate D2E/DX2 ! ! D90 D(44,12,23,54) -55.0312 estimate D2E/DX2 ! ! D91 D(11,13,15,17) 52.7251 estimate D2E/DX2 ! ! D92 D(11,13,15,26) 177.3402 estimate D2E/DX2 ! ! D93 D(11,13,15,47) -67.094 estimate D2E/DX2 ! ! D94 D(24,13,15,17) 175.641 estimate D2E/DX2 ! ! D95 D(24,13,15,26) -59.7439 estimate D2E/DX2 ! ! D96 D(24,13,15,47) 55.8218 estimate D2E/DX2 ! ! D97 D(45,13,15,17) -66.6744 estimate D2E/DX2 ! ! D98 D(45,13,15,26) 57.9407 estimate D2E/DX2 ! ! D99 D(45,13,15,47) 173.5064 estimate D2E/DX2 ! ! D100 D(11,13,24,55) -169.8335 estimate D2E/DX2 ! ! D101 D(15,13,24,55) 67.4745 estimate D2E/DX2 ! ! D102 D(45,13,24,55) -51.2393 estimate D2E/DX2 ! ! D103 D(12,14,16,18) -52.4718 estimate D2E/DX2 ! ! D104 D(12,14,16,27) -174.8484 estimate D2E/DX2 ! ! D105 D(12,14,16,48) 67.3277 estimate D2E/DX2 ! ! D106 D(25,14,16,18) -176.6141 estimate D2E/DX2 ! ! D107 D(25,14,16,27) 61.0092 estimate D2E/DX2 ! ! D108 D(25,14,16,48) -56.8147 estimate D2E/DX2 ! ! D109 D(46,14,16,18) 67.1616 estimate D2E/DX2 ! ! D110 D(46,14,16,27) -55.2151 estimate D2E/DX2 ! ! D111 D(46,14,16,48) -173.039 estimate D2E/DX2 ! ! D112 D(12,14,25,56) 172.374 estimate D2E/DX2 ! ! D113 D(16,14,25,56) -63.1252 estimate D2E/DX2 ! ! D114 D(46,14,25,56) 54.7734 estimate D2E/DX2 ! ! D115 D(13,15,17,19) -52.9965 estimate D2E/DX2 ! ! D116 D(13,15,17,28) -174.4802 estimate D2E/DX2 ! ! D117 D(13,15,17,49) 67.3003 estimate D2E/DX2 ! ! D118 D(26,15,17,19) -176.8954 estimate D2E/DX2 ! ! D119 D(26,15,17,28) 61.621 estimate D2E/DX2 ! ! D120 D(26,15,17,49) -56.5986 estimate D2E/DX2 ! ! D121 D(47,15,17,19) 66.2036 estimate D2E/DX2 ! ! D122 D(47,15,17,28) -55.28 estimate D2E/DX2 ! ! D123 D(47,15,17,49) -173.4996 estimate D2E/DX2 ! ! D124 D(13,15,26,57) 169.4478 estimate D2E/DX2 ! ! D125 D(17,15,26,57) -66.0013 estimate D2E/DX2 ! ! D126 D(47,15,26,57) 52.6825 estimate D2E/DX2 ! ! D127 D(14,16,18,29) 53.728 estimate D2E/DX2 ! ! D128 D(14,16,18,31) 174.2912 estimate D2E/DX2 ! ! D129 D(14,16,18,50) -66.527 estimate D2E/DX2 ! ! D130 D(27,16,18,29) 176.3155 estimate D2E/DX2 ! ! D131 D(27,16,18,31) -63.1213 estimate D2E/DX2 ! ! D132 D(27,16,18,50) 56.0605 estimate D2E/DX2 ! ! D133 D(48,16,18,29) -65.9032 estimate D2E/DX2 ! ! D134 D(48,16,18,31) 54.66 estimate D2E/DX2 ! ! D135 D(48,16,18,50) 173.8419 estimate D2E/DX2 ! ! D136 D(14,16,27,58) -177.1121 estimate D2E/DX2 ! ! D137 D(18,16,27,58) 61.1591 estimate D2E/DX2 ! ! D138 D(48,16,27,58) -58.0425 estimate D2E/DX2 ! ! D139 D(15,17,19,30) 54.195 estimate D2E/DX2 ! ! D140 D(15,17,19,32) 177.5904 estimate D2E/DX2 ! ! D141 D(15,17,19,51) -64.5564 estimate D2E/DX2 ! ! D142 D(28,17,19,30) 175.266 estimate D2E/DX2 ! ! D143 D(28,17,19,32) -61.3386 estimate D2E/DX2 ! ! D144 D(28,17,19,51) 56.5145 estimate D2E/DX2 ! ! D145 D(49,17,19,30) -66.1056 estimate D2E/DX2 ! ! D146 D(49,17,19,32) 57.2898 estimate D2E/DX2 ! ! D147 D(49,17,19,51) 175.1429 estimate D2E/DX2 ! ! D148 D(15,17,28,59) 179.1667 estimate D2E/DX2 ! ! D149 D(19,17,28,59) 58.2488 estimate D2E/DX2 ! ! D150 D(49,17,28,59) -61.4855 estimate D2E/DX2 ! ! D151 D(16,18,29,10) -61.0277 estimate D2E/DX2 ! ! D152 D(31,18,29,10) 176.53 estimate D2E/DX2 ! ! D153 D(50,18,29,10) 57.7734 estimate D2E/DX2 ! ! D154 D(16,18,31,7) 177.6549 estimate D2E/DX2 ! ! D155 D(29,18,31,7) -61.2087 estimate D2E/DX2 ! ! D156 D(50,18,31,7) 58.7443 estimate D2E/DX2 ! ! D157 D(17,19,30,11) -60.0997 estimate D2E/DX2 ! ! D158 D(32,19,30,11) 173.5317 estimate D2E/DX2 ! ! D159 D(51,19,30,11) 55.5191 estimate D2E/DX2 ! ! D160 D(17,19,32,20) 178.1273 estimate D2E/DX2 ! ! D161 D(30,19,32,20) -58.0825 estimate D2E/DX2 ! ! D162 D(51,19,32,20) 61.6078 estimate D2E/DX2 ! ! D163 D(8,20,32,19) 173.6245 estimate D2E/DX2 ! ! D164 D(9,20,32,19) -58.5527 estimate D2E/DX2 ! ! D165 D(52,20,32,19) 63.7884 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 345 maximum allowed number of steps= 354. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.377006 -2.776973 3.070673 2 6 0 4.472626 -3.004213 2.219761 3 6 0 2.184338 -2.245584 2.550858 4 6 0 4.385051 -2.665883 0.855886 5 6 0 2.093267 -1.944468 1.179751 6 6 0 -5.564595 1.653563 0.916344 7 6 0 -0.805225 1.456944 -0.410189 8 6 0 3.763621 -2.370385 -2.034929 9 6 0 3.198587 -2.116940 0.307434 10 6 0 -4.879745 0.591780 0.020216 11 6 0 0.661748 1.654417 0.026656 12 6 0 -5.356375 -0.874664 0.237055 13 6 0 1.148862 3.125802 -0.122377 14 6 0 -4.501062 -1.858650 -0.615490 15 6 0 2.666614 3.223107 0.192372 16 6 0 -2.978397 -1.660913 -0.363819 17 6 0 3.490476 2.202203 -0.647868 18 6 0 -2.611578 -0.166008 -0.556741 19 6 0 2.899212 0.778914 -0.460923 20 6 0 3.098230 -1.617576 -1.101930 21 7 0 4.322197 -3.007393 -2.812898 22 8 0 -5.048859 2.957489 0.657389 23 8 0 -6.741226 -1.002471 -0.077553 24 8 0 0.393253 3.993286 0.723348 25 8 0 -4.880019 -3.211080 -0.368433 26 8 0 3.128494 4.557603 -0.002809 27 8 0 -2.205540 -2.484415 -1.236316 28 8 0 4.856988 2.232379 -0.240232 29 8 0 -3.464435 0.653940 0.271384 30 8 0 1.489354 0.785741 -0.770748 31 8 0 -1.239979 0.096881 -0.207598 32 8 0 3.553908 -0.247755 -1.241248 33 1 0 3.447576 -2.995452 4.067190 34 1 0 5.335282 -3.404518 2.595892 35 1 0 1.388754 -2.068887 3.169276 36 1 0 5.209432 -2.816898 0.270278 37 1 0 1.209316 -1.560268 0.834994 38 1 0 -5.410977 1.431382 1.974389 39 1 0 -6.638151 1.681443 0.719990 40 1 0 -0.907679 1.731149 -1.464260 41 1 0 -1.424712 2.136134 0.182323 42 1 0 -5.073434 0.886065 -1.017178 43 1 0 0.728102 1.350482 1.077625 44 1 0 -5.240052 -1.130678 1.294260 45 1 0 0.980190 3.452998 -1.152778 46 1 0 -4.711457 -1.672556 -1.673652 47 1 0 2.806505 3.005926 1.256656 48 1 0 -2.741030 -1.964957 0.659884 49 1 0 3.451018 2.480059 -1.704753 50 1 0 -2.753838 0.083406 -1.614835 51 1 0 3.053782 0.539874 0.594911 52 1 0 2.063338 -1.684512 -1.450607 53 1 0 -5.569272 3.563833 1.226845 54 1 0 -6.979509 -1.916254 0.185573 55 1 0 0.641097 4.902278 0.452568 56 1 0 -4.383805 -3.738885 -1.030455 57 1 0 4.032863 4.571274 0.376481 58 1 0 -1.270756 -2.333686 -0.979856 59 1 0 5.310551 1.563357 -0.794400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1651176 0.0741998 0.0586191 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3434.0612040159 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.41772912 A.U. after 14 cycles Convg = 0.7866D-08 -V/T = 2.0090 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18501 -19.17174 -19.17048 -19.16322 -19.16159 Alpha occ. eigenvalues -- -19.15982 -19.15928 -19.15736 -19.15718 -19.15351 Alpha occ. eigenvalues -- -19.14296 -14.34067 -10.30390 -10.29643 -10.28717 Alpha occ. eigenvalues -- -10.26103 -10.25607 -10.25425 -10.25406 -10.25339 Alpha occ. eigenvalues -- -10.25122 -10.24972 -10.24764 -10.24170 -10.23628 Alpha occ. eigenvalues -- -10.22723 -10.22072 -10.20402 -10.20291 -10.20124 Alpha occ. eigenvalues -- -10.20047 -10.20021 -1.07880 -1.06632 -1.04456 Alpha occ. eigenvalues -- -1.03955 -1.03301 -1.02868 -1.02465 -1.01680 Alpha occ. eigenvalues -- -1.01586 -1.01314 -1.00378 -0.91688 -0.86801 Alpha occ. eigenvalues -- -0.81538 -0.79120 -0.77949 -0.77876 -0.76383 Alpha occ. eigenvalues -- -0.76226 -0.73949 -0.70159 -0.67710 -0.64740 Alpha occ. eigenvalues -- -0.63841 -0.63065 -0.62154 -0.61480 -0.61369 Alpha occ. eigenvalues -- -0.59335 -0.58724 -0.55737 -0.55275 -0.54556 Alpha occ. eigenvalues -- -0.53803 -0.52698 -0.52571 -0.52266 -0.51982 Alpha occ. eigenvalues -- -0.51327 -0.50603 -0.50461 -0.50325 -0.49295 Alpha occ. eigenvalues -- -0.48679 -0.46569 -0.46295 -0.45503 -0.45352 Alpha occ. eigenvalues -- -0.44828 -0.44601 -0.44020 -0.43912 -0.43650 Alpha occ. eigenvalues -- -0.43522 -0.42398 -0.41473 -0.41321 -0.40630 Alpha occ. eigenvalues -- -0.39826 -0.38213 -0.37790 -0.37506 -0.37282 Alpha occ. eigenvalues -- -0.36813 -0.36406 -0.36021 -0.35745 -0.35610 Alpha occ. eigenvalues -- -0.34864 -0.34685 -0.34331 -0.34031 -0.33791 Alpha occ. eigenvalues -- -0.33489 -0.32754 -0.32221 -0.29849 -0.29639 Alpha occ. eigenvalues -- -0.29100 -0.28684 -0.28170 -0.28046 -0.27617 Alpha occ. eigenvalues -- -0.27406 -0.26710 -0.26421 -0.26362 -0.26133 Alpha occ. eigenvalues -- -0.25778 Alpha virt. eigenvalues -- -0.03782 -0.01966 0.01694 0.02655 0.04509 Alpha virt. eigenvalues -- 0.04917 0.06027 0.07190 0.07378 0.08091 Alpha virt. eigenvalues -- 0.08650 0.09696 0.09927 0.10328 0.10944 Alpha virt. eigenvalues -- 0.11768 0.12260 0.12397 0.13049 0.13283 Alpha virt. eigenvalues -- 0.13637 0.13830 0.14293 0.14718 0.14785 Alpha virt. eigenvalues -- 0.15899 0.16511 0.16620 0.16847 0.17123 Alpha virt. eigenvalues -- 0.17499 0.17744 0.17890 0.18250 0.18761 Alpha virt. eigenvalues -- 0.19088 0.19368 0.20150 0.20862 0.20889 Alpha virt. eigenvalues -- 0.21142 0.21798 0.22430 0.22566 0.22824 Alpha virt. eigenvalues -- 0.23153 0.23904 0.24166 0.25331 0.25458 Alpha virt. eigenvalues -- 0.25923 0.27180 0.27734 0.28292 0.28966 Alpha virt. eigenvalues -- 0.29245 0.29726 0.30901 0.31303 0.31883 Alpha virt. eigenvalues -- 0.33273 0.33529 0.34583 0.38502 0.47645 Alpha virt. eigenvalues -- 0.48871 0.49753 0.51290 0.51787 0.52136 Alpha virt. eigenvalues -- 0.52599 0.52850 0.53110 0.53300 0.54025 Alpha virt. eigenvalues -- 0.54349 0.54740 0.55810 0.56617 0.56741 Alpha virt. eigenvalues -- 0.57194 0.57576 0.57867 0.58400 0.58547 Alpha virt. eigenvalues -- 0.58733 0.59335 0.60034 0.60153 0.60560 Alpha virt. eigenvalues -- 0.60750 0.60981 0.62153 0.62570 0.63228 Alpha virt. eigenvalues -- 0.63903 0.64261 0.64430 0.64602 0.65382 Alpha virt. eigenvalues -- 0.66323 0.66784 0.67029 0.68186 0.68981 Alpha virt. eigenvalues -- 0.69383 0.69850 0.71292 0.71815 0.72508 Alpha virt. eigenvalues -- 0.72936 0.74217 0.75294 0.75742 0.75820 Alpha virt. eigenvalues -- 0.77044 0.78503 0.78515 0.79317 0.79616 Alpha virt. eigenvalues -- 0.79768 0.80525 0.80721 0.81020 0.81713 Alpha virt. eigenvalues -- 0.81898 0.83236 0.83947 0.84134 0.85043 Alpha virt. eigenvalues -- 0.85315 0.85661 0.85952 0.86912 0.87455 Alpha virt. eigenvalues -- 0.87953 0.88359 0.88814 0.89627 0.89846 Alpha virt. eigenvalues -- 0.89988 0.90522 0.90685 0.91247 0.91654 Alpha virt. eigenvalues -- 0.92386 0.92759 0.93325 0.93762 0.94058 Alpha virt. eigenvalues -- 0.94589 0.95157 0.95862 0.96506 0.97033 Alpha virt. eigenvalues -- 0.98209 0.98763 0.99187 0.99800 1.00639 Alpha virt. eigenvalues -- 1.01451 1.01950 1.03359 1.03856 1.04271 Alpha virt. eigenvalues -- 1.04999 1.06025 1.06950 1.07912 1.08860 Alpha virt. eigenvalues -- 1.09917 1.10290 1.11277 1.11407 1.12956 Alpha virt. eigenvalues -- 1.13950 1.14583 1.15350 1.16360 1.16908 Alpha virt. eigenvalues -- 1.17441 1.18660 1.19059 1.19345 1.20198 Alpha virt. eigenvalues -- 1.22276 1.22695 1.23379 1.23723 1.24732 Alpha virt. eigenvalues -- 1.25337 1.26939 1.28512 1.30003 1.30316 Alpha virt. eigenvalues -- 1.30903 1.31527 1.32070 1.33251 1.34897 Alpha virt. eigenvalues -- 1.36761 1.38246 1.38952 1.40164 1.40444 Alpha virt. eigenvalues -- 1.42355 1.42596 1.42872 1.43266 1.43964 Alpha virt. eigenvalues -- 1.45152 1.45588 1.46430 1.47770 1.48660 Alpha virt. eigenvalues -- 1.49184 1.50258 1.51237 1.52884 1.53825 Alpha virt. eigenvalues -- 1.55791 1.56654 1.58498 1.59600 1.59834 Alpha virt. eigenvalues -- 1.61360 1.61858 1.62469 1.62872 1.63620 Alpha virt. eigenvalues -- 1.63766 1.65399 1.65792 1.67658 1.68164 Alpha virt. eigenvalues -- 1.68710 1.70189 1.71096 1.71305 1.71939 Alpha virt. eigenvalues -- 1.73541 1.74814 1.74997 1.75631 1.75983 Alpha virt. eigenvalues -- 1.77198 1.78389 1.78857 1.79225 1.79533 Alpha virt. eigenvalues -- 1.80130 1.81103 1.81719 1.81876 1.82490 Alpha virt. eigenvalues -- 1.84544 1.85258 1.86471 1.87881 1.88632 Alpha virt. eigenvalues -- 1.89191 1.89528 1.89974 1.90187 1.90600 Alpha virt. eigenvalues -- 1.91179 1.91429 1.92437 1.93576 1.93916 Alpha virt. eigenvalues -- 1.94237 1.94955 1.97186 1.97646 1.98344 Alpha virt. eigenvalues -- 1.99392 2.00275 2.01327 2.01861 2.02651 Alpha virt. eigenvalues -- 2.03248 2.03431 2.03820 2.04339 2.05353 Alpha virt. eigenvalues -- 2.05546 2.06786 2.07237 2.07532 2.08122 Alpha virt. eigenvalues -- 2.08911 2.09789 2.10209 2.10329 2.11305 Alpha virt. eigenvalues -- 2.12318 2.13146 2.13599 2.13893 2.14528 Alpha virt. eigenvalues -- 2.14952 2.15895 2.16311 2.18351 2.21099 Alpha virt. eigenvalues -- 2.22788 2.23119 2.23993 2.24294 2.25130 Alpha virt. eigenvalues -- 2.25769 2.26183 2.26384 2.27755 2.28281 Alpha virt. eigenvalues -- 2.28490 2.29526 2.31876 2.34255 2.35153 Alpha virt. eigenvalues -- 2.35771 2.36637 2.38621 2.39351 2.41387 Alpha virt. eigenvalues -- 2.41461 2.42161 2.42667 2.44205 2.45199 Alpha virt. eigenvalues -- 2.45569 2.45972 2.48529 2.50601 2.50722 Alpha virt. eigenvalues -- 2.51625 2.52053 2.53602 2.56459 2.57240 Alpha virt. eigenvalues -- 2.59263 2.59619 2.59961 2.60723 2.61625 Alpha virt. eigenvalues -- 2.62314 2.62534 2.64100 2.64912 2.66673 Alpha virt. eigenvalues -- 2.67208 2.68489 2.70131 2.72922 2.73922 Alpha virt. eigenvalues -- 2.74944 2.76195 2.77674 2.78824 2.80851 Alpha virt. eigenvalues -- 2.81812 2.85331 2.85477 2.88194 2.89416 Alpha virt. eigenvalues -- 2.90937 2.91804 2.93689 2.95008 2.97133 Alpha virt. eigenvalues -- 2.98274 2.99679 3.00178 3.01776 3.01967 Alpha virt. eigenvalues -- 3.03006 3.07452 3.12360 3.16220 3.35464 Alpha virt. eigenvalues -- 3.40741 3.72134 3.72786 3.76182 3.82296 Alpha virt. eigenvalues -- 3.84467 3.86785 3.87927 4.01238 4.05095 Alpha virt. eigenvalues -- 4.08135 4.09219 4.12147 4.12238 4.17225 Alpha virt. eigenvalues -- 4.19024 4.22917 4.25822 4.30151 4.31870 Alpha virt. eigenvalues -- 4.34704 4.35977 4.36974 4.39082 4.39541 Alpha virt. eigenvalues -- 4.50849 4.52832 4.61412 4.62112 4.64274 Alpha virt. eigenvalues -- 4.65812 4.68133 4.77226 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.119774 2 C -0.120699 3 C -0.120225 4 C -0.161687 5 C -0.191819 6 C -0.038356 7 C -0.027087 8 C 0.324056 9 C 0.114431 10 C 0.122586 11 C 0.101977 12 C 0.113026 13 C 0.109048 14 C 0.095872 15 C 0.100979 16 C 0.086270 17 C 0.089270 18 C 0.381779 19 C 0.373148 20 C 0.076390 21 N -0.472373 22 O -0.618988 23 O -0.637509 24 O -0.632458 25 O -0.648868 26 O -0.645073 27 O -0.649944 28 O -0.647227 29 O -0.510172 30 O -0.520745 31 O -0.535335 32 O -0.536007 33 H 0.136016 34 H 0.139063 35 H 0.139030 36 H 0.147878 37 H 0.152908 38 H 0.128223 39 H 0.147573 40 H 0.134694 41 H 0.197577 42 H 0.141376 43 H 0.145412 44 H 0.131254 45 H 0.136024 46 H 0.133368 47 H 0.134616 48 H 0.137636 49 H 0.143227 50 H 0.119793 51 H 0.135096 52 H 0.198379 53 H 0.393445 54 H 0.409962 55 H 0.412058 56 H 0.414465 57 H 0.414873 58 H 0.409396 59 H 0.412173 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016242 2 C 0.018363 3 C 0.018805 4 C -0.013809 5 C -0.038911 6 C 0.237440 7 C 0.305184 8 C 0.324056 9 C 0.114431 10 C 0.263962 11 C 0.247389 12 C 0.244280 13 C 0.245072 14 C 0.229241 15 C 0.235595 16 C 0.223905 17 C 0.232497 18 C 0.501571 19 C 0.508244 20 C 0.274769 21 N -0.472373 22 O -0.225543 23 O -0.227547 24 O -0.220400 25 O -0.234403 26 O -0.230201 27 O -0.240547 28 O -0.235054 29 O -0.510172 30 O -0.520745 31 O -0.535335 32 O -0.536007 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 18078.9029 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0383 Y= 1.3571 Z= 3.9988 Tot= 4.3486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.081808585 RMS 0.010203650 Step number 1 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00485 0.00488 0.00511 Eigenvalues --- 0.00512 0.00785 0.01026 0.01080 0.01134 Eigenvalues --- 0.01169 0.01246 0.01267 0.01324 0.01333 Eigenvalues --- 0.01343 0.01347 0.01349 0.01349 0.01353 Eigenvalues --- 0.01432 0.01869 0.01913 0.01926 0.01969 Eigenvalues --- 0.01998 0.02008 0.02010 0.02016 0.02712 Eigenvalues --- 0.02738 0.02877 0.02894 0.04076 0.04227 Eigenvalues --- 0.04384 0.04457 0.04577 0.04621 0.04730 Eigenvalues --- 0.04756 0.04856 0.04863 0.04885 0.05091 Eigenvalues --- 0.05122 0.05131 0.05579 0.05642 0.05643 Eigenvalues --- 0.05915 0.06102 0.06107 0.06617 0.06628 Eigenvalues --- 0.06790 0.06918 0.06932 0.07179 0.07203 Eigenvalues --- 0.07291 0.07783 0.08055 0.09131 0.09136 Eigenvalues --- 0.11325 0.11362 0.11434 0.11560 0.11576 Eigenvalues --- 0.11626 0.12694 0.13845 0.13867 0.14550 Eigenvalues --- 0.14654 0.15987 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16737 0.16772 Eigenvalues --- 0.17399 0.17409 0.18895 0.19010 0.19344 Eigenvalues --- 0.19434 0.20274 0.20282 0.20573 0.21993 Eigenvalues --- 0.22000 0.22043 0.22071 0.23416 0.23445 Eigenvalues --- 0.24897 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25795 0.25821 0.26430 0.26432 0.26566 Eigenvalues --- 0.26790 0.27272 0.27335 0.27735 0.28227 Eigenvalues --- 0.32527 0.34088 0.34123 0.34175 0.34220 Eigenvalues --- 0.34263 0.34334 0.34343 0.34359 0.34359 Eigenvalues --- 0.34359 0.34391 0.34407 0.34410 0.34585 Eigenvalues --- 0.34615 0.37598 0.37674 0.38182 0.38202 Eigenvalues --- 0.38385 0.38743 0.39291 0.39648 0.39970 Eigenvalues --- 0.40112 0.41301 0.41404 0.41520 0.41557 Eigenvalues --- 0.41580 0.41588 0.41629 0.43165 0.43763 Eigenvalues --- 0.43856 0.43912 0.43922 0.43931 0.43954 Eigenvalues --- 0.44420 0.44668 0.50763 0.51120 0.51152 Eigenvalues --- 0.51196 0.51233 0.51324 0.51324 0.51384 Eigenvalues --- 1.344081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.430D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.764D-01. Angle between NR and scaled steps= 56.04 degrees. Angle between quadratic step and forces= 15.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06766996 RMS(Int)= 0.00038054 Iteration 2 RMS(Cart)= 0.00069807 RMS(Int)= 0.00007542 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65644 -0.00750 0.00000 -0.01024 -0.01025 2.64619 R2 2.65575 -0.00753 0.00000 -0.01021 -0.01023 2.64552 R3 1.93248 0.05289 0.00000 0.07390 0.07390 2.00638 R4 2.66062 -0.01164 0.00000 -0.01623 -0.01623 2.64439 R5 1.93260 0.05225 0.00000 0.07302 0.07302 2.00562 R6 2.65834 -0.00996 0.00000 -0.01374 -0.01374 2.64460 R7 1.93327 0.05196 0.00000 0.07267 0.07267 2.00594 R8 2.67904 -0.01566 0.00000 -0.02243 -0.02241 2.65663 R9 1.93210 0.05352 0.00000 0.07476 0.07476 2.00686 R10 2.68076 -0.01403 0.00000 -0.02009 -0.02007 2.66069 R11 1.93440 0.05284 0.00000 0.07401 0.07401 2.00840 R12 2.92721 -0.02011 0.00000 -0.03631 -0.03631 2.89091 R13 2.69461 0.00268 0.00000 0.00387 0.00387 2.69848 R14 2.06355 0.00603 0.00000 0.00970 0.00970 2.07324 R15 2.06305 0.00443 0.00000 0.00711 0.00711 2.07017 R16 2.91645 -0.01618 0.00000 -0.02897 -0.02897 2.88749 R17 2.72529 -0.01306 0.00000 -0.01951 -0.01951 2.70577 R18 2.06729 0.00419 0.00000 0.00676 0.00676 2.07404 R19 2.06675 0.00005 0.00000 0.00008 0.00008 2.06683 R20 2.59103 0.08181 0.00000 0.10434 0.10434 2.69537 R21 2.17361 0.02538 0.00000 0.01566 0.01566 2.18927 R22 2.83191 0.01028 0.00000 0.01708 0.01708 2.84899 R23 2.94255 -0.01450 0.00000 -0.02654 -0.02654 2.91601 R24 2.71887 -0.00891 0.00000 -0.01370 -0.01369 2.70518 R25 2.07036 0.00428 0.00000 0.00693 0.00693 2.07728 R26 2.94243 -0.01304 0.00000 -0.02403 -0.02409 2.91835 R27 2.72238 -0.00921 0.00000 -0.01396 -0.01396 2.70842 R28 2.07123 0.00354 0.00000 0.00573 0.00573 2.07695 R29 2.94374 -0.01914 0.00000 -0.03410 -0.03411 2.90963 R30 2.69452 -0.00223 0.00000 -0.00322 -0.00322 2.69130 R31 2.06729 0.00491 0.00000 0.00791 0.00791 2.07520 R32 2.93493 -0.01608 0.00000 -0.02805 -0.02807 2.90685 R33 2.69822 -0.00505 0.00000 -0.00733 -0.00733 2.69090 R34 2.06770 0.00461 0.00000 0.00744 0.00744 2.07514 R35 2.94030 -0.01901 0.00000 -0.03413 -0.03413 2.90617 R36 2.69491 -0.00131 0.00000 -0.00189 -0.00189 2.69301 R37 2.06889 0.00473 0.00000 0.00763 0.00763 2.07652 R38 2.94397 -0.01959 0.00000 -0.03557 -0.03556 2.90841 R39 2.69398 -0.00243 0.00000 -0.00350 -0.00350 2.69047 R40 2.06960 0.00419 0.00000 0.00677 0.00677 2.07638 R41 2.93152 -0.01582 0.00000 -0.02872 -0.02871 2.90281 R42 2.69689 -0.00168 0.00000 -0.00243 -0.00243 2.69446 R43 2.06729 0.00390 0.00000 0.00629 0.00629 2.07358 R44 2.93382 -0.01632 0.00000 -0.02950 -0.02944 2.90438 R45 2.69538 -0.00117 0.00000 -0.00170 -0.00170 2.69369 R46 2.06644 0.00440 0.00000 0.00708 0.00708 2.07352 R47 2.72898 -0.01909 0.00000 -0.02942 -0.02940 2.69958 R48 2.72035 -0.03318 0.00000 -0.04931 -0.04931 2.67104 R49 2.07182 0.00508 0.00000 0.00824 0.00824 2.08006 R50 2.72785 -0.01866 0.00000 -0.02896 -0.02894 2.69891 R51 2.73298 -0.03601 0.00000 -0.05424 -0.05424 2.67874 R52 2.06648 0.00521 0.00000 0.00840 0.00840 2.07488 R53 2.74073 -0.00328 0.00000 -0.00498 -0.00498 2.73575 R54 2.06755 0.00590 0.00000 0.00952 0.00952 2.07708 R55 1.85421 -0.01193 0.00000 -0.01515 -0.01515 1.83906 R56 1.85252 -0.00877 0.00000 -0.01111 -0.01111 1.84142 R57 1.85252 -0.00935 0.00000 -0.01184 -0.01184 1.84068 R58 1.85451 -0.01010 0.00000 -0.01283 -0.01283 1.84168 R59 1.85341 -0.00968 0.00000 -0.01227 -0.01227 1.84114 R60 1.85378 -0.01018 0.00000 -0.01292 -0.01292 1.84086 R61 1.85194 -0.00841 0.00000 -0.01064 -0.01064 1.84130 A1 2.09286 -0.00112 0.00000 -0.00162 -0.00165 2.09121 A2 2.09618 0.00034 0.00000 0.00030 0.00031 2.09649 A3 2.09415 0.00078 0.00000 0.00132 0.00134 2.09548 A4 2.09330 0.00088 0.00000 0.00203 0.00201 2.09531 A5 2.09218 0.00103 0.00000 0.00236 0.00236 2.09454 A6 2.09763 -0.00190 0.00000 -0.00436 -0.00435 2.09328 A7 2.09023 0.00050 0.00000 0.00154 0.00153 2.09176 A8 2.09635 0.00077 0.00000 0.00158 0.00158 2.09793 A9 2.09655 -0.00127 0.00000 -0.00311 -0.00310 2.09344 A10 2.11748 -0.00391 0.00000 -0.00811 -0.00810 2.10939 A11 2.05917 0.00514 0.00000 0.01136 0.01136 2.07053 A12 2.10645 -0.00122 0.00000 -0.00322 -0.00323 2.10322 A13 2.12102 -0.00460 0.00000 -0.00919 -0.00918 2.11184 A14 2.05388 0.00635 0.00000 0.01391 0.01391 2.06778 A15 2.10757 -0.00172 0.00000 -0.00459 -0.00460 2.10297 A16 1.94104 -0.01664 0.00000 -0.03336 -0.03337 1.90767 A17 1.93786 -0.00177 0.00000 -0.00712 -0.00702 1.93084 A18 1.92647 -0.00506 0.00000 -0.01506 -0.01495 1.91152 A19 1.88719 0.01098 0.00000 0.02537 0.02509 1.91228 A20 1.87512 0.01283 0.00000 0.02989 0.02951 1.90463 A21 1.89421 0.00077 0.00000 0.00294 0.00249 1.89670 A22 1.94707 -0.01575 0.00000 -0.03226 -0.03225 1.91482 A23 1.90676 0.00453 0.00000 0.00908 0.00905 1.91581 A24 1.88136 0.00382 0.00000 0.00763 0.00762 1.88898 A25 1.92144 0.00405 0.00000 0.00715 0.00715 1.92859 A26 1.91644 0.00478 0.00000 0.00932 0.00931 1.92575 A27 1.88946 -0.00106 0.00000 -0.00006 -0.00015 1.88931 A28 2.05022 0.00832 0.00000 0.01555 0.01558 2.06580 A29 2.15185 -0.00822 0.00000 -0.01546 -0.01548 2.13637 A30 2.07786 -0.00004 0.00000 0.00012 0.00010 2.07797 A31 2.01489 -0.00817 0.00000 -0.01884 -0.01884 1.99606 A32 1.88001 -0.00027 0.00000 -0.00145 -0.00146 1.87855 A33 1.86033 0.00408 0.00000 0.00982 0.00981 1.87014 A34 1.89387 0.00334 0.00000 0.00686 0.00679 1.90066 A35 1.90785 0.00066 0.00000 0.00107 0.00109 1.90894 A36 1.90456 0.00065 0.00000 0.00336 0.00333 1.90790 A37 1.97271 -0.00305 0.00000 -0.00749 -0.00747 1.96525 A38 1.88834 -0.00020 0.00000 -0.00117 -0.00119 1.88714 A39 1.86866 0.00262 0.00000 0.00721 0.00720 1.87586 A40 1.91464 -0.00010 0.00000 -0.00065 -0.00070 1.91394 A41 1.91228 -0.00017 0.00000 -0.00086 -0.00086 1.91142 A42 1.90579 0.00107 0.00000 0.00344 0.00345 1.90924 A43 1.92901 -0.00278 0.00000 -0.00532 -0.00536 1.92365 A44 1.92941 -0.00178 0.00000 -0.00641 -0.00642 1.92299 A45 1.89908 0.00012 0.00000 -0.00021 -0.00019 1.89889 A46 1.93467 0.00028 0.00000 -0.00039 -0.00043 1.93423 A47 1.89937 0.00037 0.00000 -0.00014 -0.00015 1.89922 A48 1.87080 0.00404 0.00000 0.01311 0.01312 1.88392 A49 1.92360 -0.00106 0.00000 -0.00135 -0.00144 1.92215 A50 1.93037 -0.00344 0.00000 -0.00984 -0.00981 1.92055 A51 1.90127 0.00010 0.00000 -0.00065 -0.00062 1.90065 A52 1.93805 0.00024 0.00000 -0.00088 -0.00091 1.93714 A53 1.89944 -0.00032 0.00000 -0.00126 -0.00125 1.89819 A54 1.86976 0.00468 0.00000 0.01452 0.01451 1.88427 A55 1.94822 0.00152 0.00000 0.00190 0.00190 1.95012 A56 1.93727 -0.00843 0.00000 -0.02050 -0.02046 1.91680 A57 1.89239 -0.00042 0.00000 -0.00154 -0.00150 1.89090 A58 1.93109 0.00451 0.00000 0.00930 0.00925 1.94034 A59 1.89948 -0.00290 0.00000 -0.00556 -0.00561 1.89387 A60 1.85207 0.00591 0.00000 0.01715 0.01712 1.86919 A61 1.94598 0.00280 0.00000 0.00449 0.00449 1.95046 A62 1.92572 -0.00577 0.00000 -0.01477 -0.01476 1.91096 A63 1.88530 -0.00098 0.00000 -0.00156 -0.00152 1.88378 A64 1.94793 0.00064 0.00000 0.00089 0.00088 1.94881 A65 1.90353 -0.00296 0.00000 -0.00664 -0.00667 1.89686 A66 1.85178 0.00639 0.00000 0.01822 0.01823 1.87001 A67 1.91108 -0.00196 0.00000 -0.00410 -0.00408 1.90699 A68 1.93665 -0.00967 0.00000 -0.02286 -0.02280 1.91385 A69 1.90538 0.00296 0.00000 0.00470 0.00475 1.91013 A70 1.93047 0.00681 0.00000 0.01311 0.01298 1.94346 A71 1.91017 -0.00287 0.00000 -0.00575 -0.00583 1.90434 A72 1.86944 0.00489 0.00000 0.01532 0.01532 1.88475 A73 1.91179 -0.00630 0.00000 -0.01341 -0.01332 1.89847 A74 1.91628 -0.00604 0.00000 -0.01447 -0.01443 1.90185 A75 1.91313 0.00314 0.00000 0.00441 0.00441 1.91754 A76 1.92821 0.00702 0.00000 0.01314 0.01294 1.94115 A77 1.91302 -0.00065 0.00000 -0.00030 -0.00039 1.91263 A78 1.88117 0.00301 0.00000 0.01103 0.01100 1.89217 A79 1.91366 0.00383 0.00000 0.00699 0.00691 1.92057 A80 1.95101 -0.01247 0.00000 -0.02829 -0.02827 1.92274 A81 1.88448 0.00409 0.00000 0.01079 0.01082 1.89530 A82 1.89645 0.00131 0.00000 0.00155 0.00150 1.89795 A83 1.92584 -0.00140 0.00000 -0.00206 -0.00214 1.92371 A84 1.89247 0.00463 0.00000 0.01104 0.01111 1.90359 A85 1.91961 0.00721 0.00000 0.01320 0.01298 1.93259 A86 1.99701 -0.01991 0.00000 -0.04468 -0.04464 1.95237 A87 1.83675 0.00799 0.00000 0.02148 0.02158 1.85833 A88 1.90677 0.00135 0.00000 0.00017 0.00002 1.90678 A89 1.92444 -0.00296 0.00000 -0.00496 -0.00523 1.91921 A90 1.87737 0.00665 0.00000 0.01599 0.01629 1.89365 A91 2.00921 -0.00468 0.00000 -0.00985 -0.00983 1.99938 A92 1.87626 -0.00546 0.00000 -0.01194 -0.01192 1.86434 A93 1.78092 0.01128 0.00000 0.02954 0.02955 1.81048 A94 1.96495 0.00772 0.00000 0.01285 0.01288 1.97783 A95 1.92056 -0.00571 0.00000 -0.01270 -0.01267 1.90789 A96 1.90113 -0.00304 0.00000 -0.00686 -0.00683 1.89430 A97 1.84197 0.00307 0.00000 0.00703 0.00703 1.84899 A98 1.83424 0.00271 0.00000 0.00620 0.00620 1.84044 A99 1.83998 0.00162 0.00000 0.00372 0.00372 1.84370 A100 1.83259 0.00309 0.00000 0.00708 0.00708 1.83968 A101 1.83263 0.00400 0.00000 0.00916 0.00916 1.84178 A102 1.84165 0.00137 0.00000 0.00314 0.00314 1.84479 A103 1.84144 0.00319 0.00000 0.00732 0.00732 1.84876 A104 2.04464 -0.01083 0.00000 -0.02516 -0.02512 2.01952 A105 2.03212 -0.01025 0.00000 -0.02393 -0.02386 2.00826 A106 2.01018 -0.01285 0.00000 -0.02441 -0.02441 1.98578 A107 2.06738 -0.01905 0.00000 -0.03618 -0.03618 2.03120 A108 3.14661 0.00280 0.00000 0.00533 0.00533 3.15194 A109 3.13531 0.00144 0.00000 0.00273 0.00273 3.13805 D1 0.02953 -0.00064 0.00000 -0.00206 -0.00206 0.02747 D2 -3.12498 -0.00008 0.00000 -0.00009 -0.00007 -3.12505 D3 -3.10930 -0.00069 0.00000 -0.00240 -0.00241 -3.11171 D4 0.01938 -0.00012 0.00000 -0.00043 -0.00043 0.01895 D5 0.00073 0.00001 0.00000 -0.00013 -0.00015 0.00058 D6 -3.12926 -0.00019 0.00000 -0.00094 -0.00097 -3.13023 D7 3.13956 0.00006 0.00000 0.00021 0.00021 3.13976 D8 0.00957 -0.00014 0.00000 -0.00060 -0.00061 0.00895 D9 -0.01949 0.00027 0.00000 0.00106 0.00108 -0.01842 D10 3.10898 0.00105 0.00000 0.00363 0.00364 3.11262 D11 3.13506 -0.00032 0.00000 -0.00096 -0.00096 3.13410 D12 -0.01965 0.00047 0.00000 0.00160 0.00161 -0.01804 D13 -0.04212 0.00122 0.00000 0.00384 0.00381 -0.03830 D14 3.13984 0.00018 0.00000 0.00023 0.00020 3.14004 D15 3.08787 0.00144 0.00000 0.00468 0.00466 3.09254 D16 -0.01335 0.00039 0.00000 0.00108 0.00105 -0.01230 D17 -0.02023 0.00058 0.00000 0.00186 0.00186 -0.01836 D18 3.03390 0.00144 0.00000 0.00478 0.00477 3.03867 D19 3.13484 -0.00027 0.00000 -0.00088 -0.00086 3.13398 D20 -0.09422 0.00059 0.00000 0.00204 0.00205 -0.09218 D21 0.05115 -0.00134 0.00000 -0.00436 -0.00435 0.04680 D22 -3.00682 -0.00171 0.00000 -0.00629 -0.00631 -3.01313 D23 -3.13204 -0.00008 0.00000 -0.00023 -0.00024 -3.13229 D24 0.09318 -0.00045 0.00000 -0.00216 -0.00220 0.09097 D25 3.12706 0.00048 0.00000 0.00145 0.00145 3.12852 D26 1.00814 0.00180 0.00000 0.00621 0.00615 1.01430 D27 -1.03392 -0.00090 0.00000 -0.00199 -0.00205 -1.03597 D28 1.02479 -0.00102 0.00000 -0.00339 -0.00339 1.02140 D29 -1.09413 0.00031 0.00000 0.00137 0.00131 -1.09282 D30 -3.13619 -0.00240 0.00000 -0.00683 -0.00689 3.14010 D31 -1.07659 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-0.01245 -0.01243 0.66755 D50 -1.47885 0.00049 0.00000 0.00112 0.00113 -1.47772 D51 2.68007 0.00318 0.00000 0.01017 0.01019 2.69026 D52 -2.55039 -0.00306 0.00000 -0.00876 -0.00878 -2.55917 D53 1.57396 0.00175 0.00000 0.00480 0.00478 1.57874 D54 -0.55031 0.00443 0.00000 0.01385 0.01385 -0.53646 D55 -3.04470 -0.00022 0.00000 -0.00061 -0.00058 -3.04528 D56 1.08993 0.00258 0.00000 0.00799 0.00800 1.09792 D57 -0.96007 -0.00137 0.00000 -0.00411 -0.00409 -0.96416 D58 -0.93327 -0.00357 0.00000 -0.01004 -0.01004 -0.94331 D59 -3.08183 -0.00077 0.00000 -0.00144 -0.00146 -3.08329 D60 1.15136 -0.00472 0.00000 -0.01354 -0.01355 1.13781 D61 1.14206 -0.00045 0.00000 -0.00136 -0.00136 1.14071 D62 -1.00650 0.00235 0.00000 0.00724 0.00722 -0.99928 D63 -3.05650 -0.00160 0.00000 -0.00486 -0.00487 -3.06137 D64 -3.03926 -0.00433 0.00000 -0.01013 -0.01014 -3.04940 D65 1.05121 0.00378 0.00000 0.00963 0.00966 1.06087 D66 -1.02619 0.00067 0.00000 0.00241 0.00240 -1.02380 D67 -3.03930 0.00009 0.00000 0.00018 0.00018 -3.03912 D68 1.09411 0.00288 0.00000 0.00897 0.00896 1.10307 D69 -0.95649 -0.00087 0.00000 -0.00257 -0.00258 -0.95908 D70 -0.93034 -0.00228 0.00000 -0.00680 -0.00679 -0.93713 D71 -3.08012 0.00051 0.00000 0.00200 0.00199 -3.07813 D72 1.15246 -0.00324 0.00000 -0.00955 -0.00955 1.14291 D73 1.16158 -0.00112 0.00000 -0.00350 -0.00351 1.15807 D74 -0.98820 0.00166 0.00000 0.00529 0.00527 -0.98292 D75 -3.03880 -0.00208 0.00000 -0.00625 -0.00627 -3.04507 D76 -3.08923 -0.00128 0.00000 -0.00246 -0.00249 -3.09172 D77 1.03473 0.00268 0.00000 0.00798 0.00793 1.04267 D78 -1.06115 0.00229 0.00000 0.00731 0.00728 -1.05387 D79 0.92219 -0.00114 0.00000 -0.00115 -0.00117 0.92102 D80 3.08541 -0.00038 0.00000 -0.00278 -0.00277 3.08263 D81 -1.16998 0.00179 0.00000 0.00556 0.00558 -1.16440 D82 3.06769 -0.00516 0.00000 -0.01329 -0.01331 3.05439 D83 -1.05228 -0.00439 0.00000 -0.01491 -0.01491 -1.06719 D84 0.97552 -0.00222 0.00000 -0.00658 -0.00656 0.96896 D85 -1.16226 0.00016 0.00000 0.00239 0.00237 -1.15989 D86 1.00095 0.00092 0.00000 0.00076 0.00077 1.00172 D87 3.02875 0.00309 0.00000 0.00910 0.00912 3.03787 D88 -3.02780 -0.00360 0.00000 -0.01052 -0.01052 -3.03831 D89 1.11012 0.00099 0.00000 0.00099 0.00101 1.11112 D90 -0.96048 -0.00204 0.00000 -0.00654 -0.00656 -0.96703 D91 0.92023 0.00043 0.00000 0.00186 0.00185 0.92207 D92 3.09517 -0.00095 0.00000 -0.00459 -0.00460 3.09057 D93 -1.17101 0.00303 0.00000 0.00834 0.00834 -1.16267 D94 3.06551 -0.00452 0.00000 -0.01221 -0.01222 3.05329 D95 -1.04273 -0.00591 0.00000 -0.01866 -0.01867 -1.06139 D96 0.97427 -0.00193 0.00000 -0.00573 -0.00573 0.96855 D97 -1.16369 0.00114 0.00000 0.00424 0.00423 -1.15946 D98 1.01126 -0.00025 0.00000 -0.00221 -0.00222 1.00904 D99 3.02826 0.00373 0.00000 0.01072 0.01072 3.03898 D100 -2.96415 -0.00315 0.00000 -0.00947 -0.00946 -2.97362 D101 1.17765 0.00044 0.00000 -0.00026 -0.00023 1.17742 D102 -0.89430 -0.00216 0.00000 -0.00706 -0.00710 -0.90139 D103 -0.91581 0.00037 0.00000 -0.00092 -0.00087 -0.91668 D104 -3.05168 -0.00047 0.00000 0.00050 0.00044 -3.05124 D105 1.17509 -0.00252 0.00000 -0.00756 -0.00758 1.16751 D106 -3.08250 0.00688 0.00000 0.01746 0.01752 -3.06498 D107 1.06481 0.00605 0.00000 0.01888 0.01884 1.08365 D108 -0.99160 0.00400 0.00000 0.01082 0.01081 -0.98079 D109 1.17219 -0.00111 0.00000 -0.00527 -0.00520 1.16699 D110 -0.96368 -0.00194 0.00000 -0.00385 -0.00388 -0.96757 D111 -3.02010 -0.00399 0.00000 -0.01191 -0.01191 -3.03200 D112 3.00849 0.00076 0.00000 0.00434 0.00430 3.01279 D113 -1.10174 -0.00009 0.00000 -0.00126 -0.00135 -1.10309 D114 0.95598 0.00225 0.00000 0.00695 0.00708 0.96306 D115 -0.92496 0.00115 0.00000 0.00020 0.00024 -0.92473 D116 -3.04525 0.00033 0.00000 0.00170 0.00162 -3.04363 D117 1.17461 -0.00161 0.00000 -0.00575 -0.00576 1.16885 D118 -3.08741 0.00613 0.00000 0.01549 0.01554 -3.07187 D119 1.07549 0.00531 0.00000 0.01699 0.01692 1.09241 D120 -0.98783 0.00337 0.00000 0.00954 0.00954 -0.97829 D121 1.15547 -0.00025 0.00000 -0.00325 -0.00319 1.15228 D122 -0.96482 -0.00107 0.00000 -0.00175 -0.00181 -0.96663 D123 -3.02814 -0.00301 0.00000 -0.00920 -0.00919 -3.03733 D124 2.95742 0.00101 0.00000 0.00564 0.00558 2.96301 D125 -1.15194 0.00085 0.00000 0.00123 0.00123 -1.15071 D126 0.91948 0.00153 0.00000 0.00481 0.00487 0.92436 D127 0.93773 0.00635 0.00000 0.01590 0.01596 0.95369 D128 3.04195 0.00247 0.00000 0.00416 0.00423 3.04618 D129 -1.16111 0.00336 0.00000 0.00781 0.00781 -1.15331 D130 3.07729 -0.00262 0.00000 -0.00691 -0.00691 3.07038 D131 -1.10168 -0.00650 0.00000 -0.01865 -0.01864 -1.12032 D132 0.97844 -0.00562 0.00000 -0.01500 -0.01506 0.96338 D133 -1.15023 0.00567 0.00000 0.01615 0.01615 -1.13408 D134 0.95400 0.00179 0.00000 0.00441 0.00442 0.95841 D135 3.03411 0.00267 0.00000 0.00806 0.00800 3.04211 D136 -3.09119 -0.00235 0.00000 -0.00640 -0.00639 -3.09758 D137 1.06743 0.00206 0.00000 0.00537 0.00549 1.07292 D138 -1.01303 -0.00125 0.00000 -0.00429 -0.00442 -1.01746 D139 0.94588 0.00732 0.00000 0.01923 0.01935 0.96524 D140 3.09954 0.00011 0.00000 -0.00304 -0.00291 3.09663 D141 -1.12672 0.00262 0.00000 0.00622 0.00611 -1.12062 D142 3.05897 0.00019 0.00000 0.00092 0.00096 3.05993 D143 -1.07056 -0.00701 0.00000 -0.02135 -0.02130 -1.09186 D144 0.98636 -0.00451 0.00000 -0.01209 -0.01229 0.97408 D145 -1.15376 0.00777 0.00000 0.02230 0.02237 -1.13139 D146 0.99990 0.00056 0.00000 0.00003 0.00011 1.00001 D147 3.05682 0.00307 0.00000 0.00930 0.00912 3.06595 D148 3.12705 -0.00305 0.00000 -0.00680 -0.00678 3.12027 D149 1.01663 0.00422 0.00000 0.01087 0.01094 1.02757 D150 -1.07312 -0.00092 0.00000 -0.00319 -0.00327 -1.07640 D151 -1.06513 -0.00464 0.00000 -0.01172 -0.01173 -1.07687 D152 3.08103 0.00750 0.00000 0.01780 0.01782 3.09885 D153 1.00834 0.00189 0.00000 0.00462 0.00461 1.01295 D154 3.10066 -0.00020 0.00000 -0.00003 -0.00010 3.10056 D155 -1.06829 -0.00246 0.00000 -0.00824 -0.00820 -1.07649 D156 1.02528 -0.00070 0.00000 -0.00340 -0.00337 1.02191 D157 -1.04894 -0.00816 0.00000 -0.02057 -0.02067 -1.06961 D158 3.02870 0.01120 0.00000 0.02700 0.02703 3.05573 D159 0.96899 0.00403 0.00000 0.01033 0.01027 0.97926 D160 3.10891 0.00379 0.00000 0.01418 0.01396 3.12287 D161 -1.01373 -0.00009 0.00000 -0.00067 -0.00047 -1.01420 D162 1.07526 0.00099 0.00000 0.00279 0.00282 1.07807 D163 3.03032 0.00492 0.00000 0.01384 0.01385 3.04417 D164 -1.02194 0.00019 0.00000 0.00109 0.00109 -1.02085 D165 1.11332 -0.00408 0.00000 -0.01134 -0.01134 1.10198 Item Value Threshold Converged? Maximum Force 0.081809 0.002500 NO RMS Force 0.010204 0.001667 NO Maximum Displacement 0.241223 0.010000 NO RMS Displacement 0.068022 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.219698 -2.833010 3.034224 2 6 0 4.321611 -3.049735 2.197762 3 6 0 2.049132 -2.270305 2.511731 4 6 0 4.263663 -2.674246 0.850978 5 6 0 1.985719 -1.927890 1.156287 6 6 0 -5.513286 1.613602 0.888691 7 6 0 -0.798374 1.476100 -0.409924 8 6 0 3.756269 -2.337359 -2.055275 9 6 0 3.100002 -2.097768 0.312542 10 6 0 -4.804101 0.589795 0.000340 11 6 0 0.653601 1.645065 0.035031 12 6 0 -5.261284 -0.867722 0.218826 13 6 0 1.151004 3.100584 -0.102753 14 6 0 -4.395948 -1.827893 -0.617816 15 6 0 2.653170 3.179410 0.218907 16 6 0 -2.894996 -1.610224 -0.363202 17 6 0 3.467727 2.170507 -0.610147 18 6 0 -2.558327 -0.124118 -0.557492 19 6 0 2.856461 0.772249 -0.427412 20 6 0 3.040832 -1.561970 -1.095412 21 7 0 4.333064 -2.977386 -2.829761 22 8 0 -4.998409 2.916299 0.611206 23 8 0 -6.638732 -1.005904 -0.115555 24 8 0 0.400489 3.955823 0.753375 25 8 0 -4.773207 -3.175875 -0.350461 26 8 0 3.111734 4.512851 0.022225 27 8 0 -2.134673 -2.434243 -1.244079 28 8 0 4.824641 2.201342 -0.174594 29 8 0 -3.400938 0.680824 0.268855 30 8 0 1.468727 0.779151 -0.764916 31 8 0 -1.211024 0.120143 -0.206825 32 8 0 3.523388 -0.202040 -1.211859 33 1 0 3.272091 -3.092527 4.062417 34 1 0 5.205265 -3.489993 2.587309 35 1 0 1.213795 -2.093819 3.142478 36 1 0 5.121610 -2.824544 0.243405 37 1 0 1.085923 -1.503460 0.782424 38 1 0 -5.361065 1.376562 1.949021 39 1 0 -6.588035 1.599814 0.676999 40 1 0 -0.897333 1.753738 -1.467142 41 1 0 -1.418844 2.154972 0.181999 42 1 0 -4.994137 0.879079 -1.042998 43 1 0 0.714644 1.334257 1.087476 44 1 0 -5.144152 -1.119852 1.281203 45 1 0 0.993394 3.433912 -1.137119 46 1 0 -4.600273 -1.640065 -1.681037 47 1 0 2.783652 2.945920 1.284626 48 1 0 -2.653203 -1.901688 0.666665 49 1 0 3.437811 2.449249 -1.670990 50 1 0 -2.706455 0.133637 -1.617306 51 1 0 2.983316 0.512987 0.631951 52 1 0 2.002411 -1.596164 -1.454051 53 1 0 -5.515203 3.530683 1.161254 54 1 0 -6.876902 -1.916597 0.136319 55 1 0 0.653429 4.863170 0.505369 56 1 0 -4.277101 -3.715765 -0.992489 57 1 0 4.011505 4.536892 0.395147 58 1 0 -1.201946 -2.282659 -1.007453 59 1 0 5.292938 1.536577 -0.711431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1676656 0.0765716 0.0602974 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3467.8457030048 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.45623030 A.U. after 12 cycles Convg = 0.8947D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.031761743 RMS 0.004317263 Step number 2 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.74D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00484 0.00487 0.00515 Eigenvalues --- 0.00516 0.00785 0.01026 0.01081 0.01134 Eigenvalues --- 0.01168 0.01251 0.01270 0.01323 0.01333 Eigenvalues --- 0.01343 0.01347 0.01349 0.01349 0.01353 Eigenvalues --- 0.01436 0.01868 0.01914 0.01927 0.01969 Eigenvalues --- 0.01998 0.02008 0.02010 0.02016 0.02753 Eigenvalues --- 0.02772 0.02939 0.02951 0.04175 0.04292 Eigenvalues --- 0.04472 0.04537 0.04621 0.04663 0.04754 Eigenvalues --- 0.04784 0.05041 0.05067 0.05105 0.05115 Eigenvalues --- 0.05143 0.05265 0.05664 0.05682 0.05743 Eigenvalues --- 0.05906 0.06151 0.06167 0.06577 0.06597 Eigenvalues --- 0.06816 0.06853 0.06883 0.07153 0.07164 Eigenvalues --- 0.07364 0.07754 0.07961 0.09073 0.09083 Eigenvalues --- 0.11133 0.11233 0.11332 0.11359 0.11487 Eigenvalues --- 0.11531 0.12741 0.13712 0.13720 0.14358 Eigenvalues --- 0.14446 0.15928 0.15992 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16556 0.16680 Eigenvalues --- 0.17303 0.17336 0.18712 0.18802 0.19285 Eigenvalues --- 0.19336 0.20182 0.20305 0.20589 0.21992 Eigenvalues --- 0.22000 0.22029 0.22220 0.23296 0.23451 Eigenvalues --- 0.24879 0.24990 0.25000 0.25000 0.25238 Eigenvalues --- 0.25746 0.25769 0.26415 0.26458 0.26555 Eigenvalues --- 0.26766 0.27292 0.27495 0.27907 0.28345 Eigenvalues --- 0.32469 0.34037 0.34121 0.34170 0.34212 Eigenvalues --- 0.34254 0.34311 0.34342 0.34359 0.34359 Eigenvalues --- 0.34378 0.34391 0.34402 0.34414 0.34587 Eigenvalues --- 0.34616 0.37457 0.37647 0.38116 0.38190 Eigenvalues --- 0.38325 0.38569 0.39331 0.39570 0.39934 Eigenvalues --- 0.40110 0.41287 0.41403 0.41511 0.41558 Eigenvalues --- 0.41567 0.41588 0.41631 0.43154 0.43789 Eigenvalues --- 0.43874 0.43912 0.43918 0.43942 0.44411 Eigenvalues --- 0.44668 0.45826 0.49457 0.51115 0.51151 Eigenvalues --- 0.51191 0.51229 0.51315 0.51324 0.51380 Eigenvalues --- 1.344311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.76080 -0.76080 Cosine: 0.990 > 0.970 Length: 1.010 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.08570552 RMS(Int)= 0.00193070 Iteration 2 RMS(Cart)= 0.00325022 RMS(Int)= 0.00006219 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00006205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006205 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64619 -0.00303 -0.00254 0.00023 -0.00232 2.64387 R2 2.64552 -0.00296 -0.00253 0.00033 -0.00222 2.64330 R3 2.00638 0.01831 0.01831 -0.00566 0.01265 2.01904 R4 2.64439 -0.00417 -0.00402 0.00106 -0.00296 2.64143 R5 2.00562 0.01828 0.01809 -0.00535 0.01274 2.01836 R6 2.64460 -0.00350 -0.00340 0.00099 -0.00242 2.64218 R7 2.00594 0.01816 0.01800 -0.00534 0.01266 2.01860 R8 2.65663 -0.00558 -0.00555 0.00151 -0.00402 2.65260 R9 2.00686 0.01848 0.01852 -0.00579 0.01273 2.01959 R10 2.66069 -0.00543 -0.00497 0.00078 -0.00418 2.65651 R11 2.00840 0.01829 0.01833 -0.00568 0.01265 2.02105 R12 2.89091 -0.00842 -0.00899 0.00042 -0.00858 2.88233 R13 2.69848 -0.00032 0.00096 -0.00203 -0.00107 2.69741 R14 2.07324 0.00266 0.00240 0.00012 0.00253 2.07577 R15 2.07017 0.00190 0.00176 -0.00000 0.00176 2.07193 R16 2.88749 -0.00694 -0.00717 -0.00000 -0.00718 2.88031 R17 2.70577 -0.00378 -0.00483 0.00265 -0.00218 2.70359 R18 2.07404 0.00211 0.00167 0.00052 0.00220 2.07624 R19 2.06683 -0.00015 0.00002 -0.00028 -0.00027 2.06657 R20 2.69537 0.03176 0.02585 -0.00367 0.02218 2.71755 R21 2.18927 0.00369 0.00388 -0.00305 0.00083 2.19011 R22 2.84899 0.00586 0.00423 0.00256 0.00679 2.85578 R23 2.91601 -0.00630 -0.00657 -0.00048 -0.00706 2.90895 R24 2.70518 -0.00307 -0.00339 -0.00028 -0.00370 2.70149 R25 2.07728 0.00212 0.00172 0.00048 0.00219 2.07948 R26 2.91835 -0.00552 -0.00597 -0.00030 -0.00631 2.91203 R27 2.70842 -0.00291 -0.00346 0.00031 -0.00319 2.70523 R28 2.07695 0.00180 0.00142 0.00048 0.00190 2.07885 R29 2.90963 -0.00957 -0.00845 -0.00129 -0.00972 2.89990 R30 2.69130 -0.00131 -0.00080 -0.00048 -0.00128 2.69001 R31 2.07520 0.00249 0.00196 0.00065 0.00261 2.07781 R32 2.90685 -0.00793 -0.00695 -0.00021 -0.00718 2.89967 R33 2.69090 -0.00254 -0.00182 -0.00052 -0.00233 2.68857 R34 2.07514 0.00238 0.00184 0.00067 0.00252 2.07766 R35 2.90617 -0.00962 -0.00845 -0.00116 -0.00959 2.89658 R36 2.69301 -0.00022 -0.00047 0.00047 -0.00000 2.69301 R37 2.07652 0.00239 0.00189 0.00062 0.00251 2.07903 R38 2.90841 -0.00972 -0.00881 -0.00108 -0.00984 2.89857 R39 2.69047 -0.00054 -0.00087 0.00069 -0.00018 2.69029 R40 2.07638 0.00221 0.00168 0.00069 0.00237 2.07875 R41 2.90281 -0.00641 -0.00711 0.00093 -0.00619 2.89662 R42 2.69446 -0.00071 -0.00060 0.00001 -0.00059 2.69387 R43 2.07358 0.00192 0.00156 0.00041 0.00197 2.07554 R44 2.90438 -0.00728 -0.00729 -0.00032 -0.00757 2.89682 R45 2.69369 -0.00111 -0.00042 -0.00084 -0.00126 2.69243 R46 2.07352 0.00198 0.00175 0.00016 0.00192 2.07544 R47 2.69958 -0.00891 -0.00728 -0.00221 -0.00951 2.69007 R48 2.67104 -0.01423 -0.01221 -0.00002 -0.01224 2.65881 R49 2.08006 0.00341 0.00204 0.00208 0.00412 2.08418 R50 2.69891 -0.00845 -0.00717 -0.00209 -0.00924 2.68967 R51 2.67874 -0.01598 -0.01344 -0.00082 -0.01425 2.66449 R52 2.07488 0.00296 0.00208 0.00121 0.00329 2.07817 R53 2.73575 -0.00190 -0.00123 -0.00075 -0.00198 2.73377 R54 2.07708 0.00067 0.00236 -0.00310 -0.00074 2.07633 R55 1.83906 -0.00430 -0.00375 0.00090 -0.00285 1.83621 R56 1.84142 -0.00349 -0.00275 0.00029 -0.00246 1.83896 R57 1.84068 -0.00361 -0.00293 0.00043 -0.00250 1.83818 R58 1.84168 -0.00392 -0.00318 0.00046 -0.00272 1.83896 R59 1.84114 -0.00384 -0.00304 0.00034 -0.00270 1.83844 R60 1.84086 -0.00389 -0.00320 0.00052 -0.00268 1.83818 R61 1.84130 -0.00327 -0.00264 0.00037 -0.00227 1.83904 A1 2.09121 -0.00027 -0.00041 0.00055 0.00012 2.09133 A2 2.09649 -0.00001 0.00008 -0.00044 -0.00035 2.09614 A3 2.09548 0.00028 0.00033 -0.00010 0.00024 2.09572 A4 2.09531 0.00035 0.00050 -0.00003 0.00044 2.09575 A5 2.09454 0.00051 0.00059 0.00026 0.00083 2.09538 A6 2.09328 -0.00086 -0.00108 -0.00014 -0.00123 2.09206 A7 2.09176 0.00060 0.00038 0.00102 0.00137 2.09313 A8 2.09793 0.00020 0.00039 -0.00029 0.00011 2.09804 A9 2.09344 -0.00080 -0.00077 -0.00069 -0.00145 2.09199 A10 2.10939 -0.00212 -0.00201 -0.00106 -0.00307 2.10632 A11 2.07053 0.00338 0.00281 0.00401 0.00679 2.07732 A12 2.10322 -0.00126 -0.00080 -0.00284 -0.00367 2.09955 A13 2.11184 -0.00270 -0.00227 -0.00175 -0.00406 2.10778 A14 2.06778 0.00408 0.00344 0.00466 0.00805 2.07584 A15 2.10297 -0.00135 -0.00114 -0.00238 -0.00357 2.09940 A16 1.90767 -0.00728 -0.00827 0.00074 -0.00751 1.90016 A17 1.93084 -0.00175 -0.00174 -0.00595 -0.00767 1.92317 A18 1.91152 -0.00342 -0.00370 -0.00693 -0.01061 1.90091 A19 1.91228 0.00563 0.00621 0.00657 0.01267 1.92494 A20 1.90463 0.00662 0.00731 0.00785 0.01501 1.91965 A21 1.89670 0.00039 0.00062 -0.00211 -0.00178 1.89492 A22 1.91482 -0.00677 -0.00799 -0.00089 -0.00888 1.90594 A23 1.91581 0.00207 0.00224 -0.00003 0.00217 1.91798 A24 1.88898 0.00216 0.00189 0.00398 0.00586 1.89484 A25 1.92859 0.00109 0.00177 -0.00574 -0.00398 1.92461 A26 1.92575 0.00182 0.00231 -0.00054 0.00178 1.92753 A27 1.88931 -0.00023 -0.00004 0.00347 0.00338 1.89269 A28 2.06580 0.00418 0.00386 0.00200 0.00582 2.07162 A29 2.13637 -0.00476 -0.00383 -0.00237 -0.00630 2.13007 A30 2.07797 0.00064 0.00003 0.00197 0.00191 2.07987 A31 1.99606 -0.00499 -0.00467 -0.00629 -0.01094 1.98512 A32 1.87855 0.00048 -0.00036 0.00231 0.00192 1.88047 A33 1.87014 0.00246 0.00243 0.00389 0.00628 1.87642 A34 1.90066 0.00140 0.00168 -0.00128 0.00034 1.90100 A35 1.90894 0.00023 0.00027 -0.00297 -0.00269 1.90626 A36 1.90790 0.00060 0.00083 0.00498 0.00579 1.91369 A37 1.96525 -0.00119 -0.00185 0.00022 -0.00161 1.96364 A38 1.88714 0.00004 -0.00030 0.00056 0.00029 1.88743 A39 1.87586 0.00147 0.00178 0.00405 0.00581 1.88167 A40 1.91394 -0.00071 -0.00017 -0.00217 -0.00242 1.91152 A41 1.91142 -0.00037 -0.00021 -0.00413 -0.00431 1.90711 A42 1.90924 0.00086 0.00086 0.00172 0.00257 1.91181 A43 1.92365 -0.00089 -0.00133 0.00057 -0.00082 1.92283 A44 1.92299 -0.00209 -0.00159 -0.00950 -0.01111 1.91189 A45 1.89889 -0.00010 -0.00005 -0.00065 -0.00067 1.89822 A46 1.93423 0.00016 -0.00011 -0.00236 -0.00254 1.93170 A47 1.89922 -0.00036 -0.00004 -0.00359 -0.00363 1.89559 A48 1.88392 0.00339 0.00325 0.01594 0.01921 1.90312 A49 1.92215 0.00019 -0.00036 0.00149 0.00103 1.92319 A50 1.92055 -0.00289 -0.00243 -0.01013 -0.01256 1.90800 A51 1.90065 -0.00026 -0.00015 -0.00103 -0.00114 1.89951 A52 1.93714 -0.00005 -0.00023 -0.00392 -0.00419 1.93295 A53 1.89819 -0.00074 -0.00031 -0.00268 -0.00299 1.89520 A54 1.88427 0.00383 0.00359 0.01668 0.02029 1.90457 A55 1.95012 0.00038 0.00047 -0.00147 -0.00100 1.94912 A56 1.91680 -0.00561 -0.00507 -0.01328 -0.01835 1.89845 A57 1.89090 -0.00015 -0.00037 -0.00121 -0.00153 1.88937 A58 1.94034 0.00328 0.00229 -0.00114 0.00101 1.94135 A59 1.89387 -0.00191 -0.00139 0.00082 -0.00064 1.89323 A60 1.86919 0.00416 0.00424 0.01733 0.02157 1.89076 A61 1.95046 0.00091 0.00111 -0.00113 -0.00005 1.95041 A62 1.91096 -0.00431 -0.00366 -0.01318 -0.01687 1.89408 A63 1.88378 -0.00016 -0.00038 0.00118 0.00086 1.88464 A64 1.94881 0.00138 0.00022 -0.00275 -0.00264 1.94617 A65 1.89686 -0.00211 -0.00165 -0.00082 -0.00251 1.89436 A66 1.87001 0.00443 0.00452 0.01783 0.02239 1.89239 A67 1.90699 -0.00033 -0.00101 0.00261 0.00158 1.90857 A68 1.91385 -0.00662 -0.00565 -0.01203 -0.01766 1.89619 A69 1.91013 0.00163 0.00118 -0.00217 -0.00093 1.90920 A70 1.94346 0.00384 0.00322 -0.00093 0.00220 1.94566 A71 1.90434 -0.00242 -0.00144 -0.00460 -0.00611 1.89823 A72 1.88475 0.00397 0.00379 0.01721 0.02101 1.90576 A73 1.89847 -0.00252 -0.00330 0.00316 -0.00009 1.89838 A74 1.90185 -0.00424 -0.00357 -0.00833 -0.01192 1.88993 A75 1.91754 0.00148 0.00109 -0.00441 -0.00329 1.91426 A76 1.94115 0.00347 0.00321 -0.00209 0.00101 1.94217 A77 1.91263 -0.00109 -0.00010 -0.00382 -0.00398 1.90865 A78 1.89217 0.00291 0.00273 0.01534 0.01807 1.91025 A79 1.92057 0.00132 0.00171 -0.00188 -0.00024 1.92033 A80 1.92274 -0.00718 -0.00700 -0.00697 -0.01394 1.90880 A81 1.89530 0.00255 0.00268 0.00398 0.00669 1.90199 A82 1.89795 0.00139 0.00037 0.00084 0.00116 1.89911 A83 1.92371 -0.00094 -0.00053 -0.00170 -0.00224 1.92147 A84 1.90359 0.00282 0.00275 0.00572 0.00851 1.91210 A85 1.93259 0.00281 0.00322 -0.00664 -0.00374 1.92885 A86 1.95237 -0.01292 -0.01106 -0.01901 -0.03015 1.92222 A87 1.85833 0.00542 0.00534 0.01426 0.01973 1.87805 A88 1.90678 0.00165 0.00000 -0.00484 -0.00529 1.90149 A89 1.91921 -0.00174 -0.00130 0.00252 0.00114 1.92035 A90 1.89365 0.00495 0.00403 0.01488 0.01920 1.91285 A91 1.99938 -0.00485 -0.00243 -0.01150 -0.01397 1.98542 A92 1.86434 -0.00434 -0.00295 -0.01109 -0.01410 1.85024 A93 1.81048 0.00744 0.00732 0.01439 0.02175 1.83223 A94 1.97783 0.00631 0.00319 0.00341 0.00656 1.98438 A95 1.90789 -0.00240 -0.00314 0.00491 0.00178 1.90967 A96 1.89430 -0.00205 -0.00169 0.00114 -0.00056 1.89375 A97 1.84899 0.00319 0.00174 0.00671 0.00845 1.85745 A98 1.84044 0.00166 0.00154 0.00176 0.00330 1.84374 A99 1.84370 0.00151 0.00092 0.00290 0.00382 1.84752 A100 1.83968 0.00263 0.00175 0.00468 0.00643 1.84611 A101 1.84178 0.00299 0.00227 0.00455 0.00681 1.84860 A102 1.84479 0.00205 0.00078 0.00525 0.00603 1.85082 A103 1.84876 0.00239 0.00181 0.00364 0.00545 1.85422 A104 2.01952 -0.00582 -0.00622 -0.00840 -0.01465 2.00487 A105 2.00826 -0.00548 -0.00591 -0.00774 -0.01365 1.99461 A106 1.98578 -0.00189 -0.00605 0.00830 0.00225 1.98803 A107 2.03120 -0.00497 -0.00896 0.00734 -0.00162 2.02958 A108 3.15194 0.00168 0.00132 0.00110 0.00242 3.15436 A109 3.13805 0.00092 0.00068 0.00070 0.00138 3.13942 D1 0.02747 -0.00055 -0.00051 -0.00755 -0.00805 0.01943 D2 -3.12505 -0.00001 -0.00002 0.00139 0.00141 -3.12365 D3 -3.11171 -0.00067 -0.00060 -0.01086 -0.01148 -3.12319 D4 0.01895 -0.00012 -0.00011 -0.00192 -0.00202 0.01693 D5 0.00058 -0.00006 -0.00004 -0.00244 -0.00252 -0.00194 D6 -3.13023 -0.00028 -0.00024 -0.00663 -0.00694 -3.13717 D7 3.13976 0.00005 0.00005 0.00086 0.00091 3.14067 D8 0.00895 -0.00017 -0.00015 -0.00333 -0.00351 0.00544 D9 -0.01842 0.00029 0.00027 0.00563 0.00592 -0.01250 D10 3.11262 0.00101 0.00090 0.01675 0.01769 3.13031 D11 3.13410 -0.00026 -0.00024 -0.00330 -0.00353 3.13057 D12 -0.01804 0.00045 0.00040 0.00781 0.00824 -0.00980 D13 -0.03830 0.00106 0.00094 0.01465 0.01555 -0.02275 D14 3.14004 0.00006 0.00005 -0.00183 -0.00187 3.13817 D15 3.09254 0.00129 0.00116 0.01884 0.01997 3.11250 D16 -0.01230 0.00029 0.00026 0.00236 0.00255 -0.00976 D17 -0.01836 0.00053 0.00046 0.00617 0.00662 -0.01175 D18 3.03867 0.00147 0.00118 0.02843 0.02956 3.06823 D19 3.13398 -0.00023 -0.00021 -0.00520 -0.00536 3.12861 D20 -0.09218 0.00071 0.00051 0.01706 0.01758 -0.07459 D21 0.04680 -0.00122 -0.00108 -0.01637 -0.01740 0.02940 D22 -3.01313 -0.00185 -0.00156 -0.03765 -0.03926 -3.05239 D23 -3.13229 -0.00008 -0.00006 0.00059 0.00050 -3.13179 D24 0.09097 -0.00072 -0.00055 -0.02069 -0.02136 0.06962 D25 3.12852 0.00055 0.00036 0.09910 0.09946 -3.05521 D26 1.01430 0.00164 0.00152 0.10313 0.10466 1.11895 D27 -1.03597 -0.00058 -0.00051 0.09411 0.09357 -0.94240 D28 1.02140 -0.00063 -0.00084 0.09423 0.09340 1.11480 D29 -1.09282 0.00046 0.00032 0.09825 0.09860 -0.99422 D30 3.14010 -0.00176 -0.00171 0.08923 0.08751 -3.05557 D31 -1.06888 0.00215 0.00191 0.10495 0.10688 -0.96200 D32 3.10009 0.00324 0.00307 0.10898 0.11208 -3.07102 D33 1.04982 0.00102 0.00104 0.09996 0.10099 1.15081 D34 3.08617 -0.00046 -0.00055 -0.00018 -0.00075 3.08542 D35 -1.07862 -0.00367 -0.00390 -0.00293 -0.00706 -1.08568 D36 0.99613 0.00409 0.00439 0.00309 0.00773 1.00386 D37 -3.10152 -0.00051 -0.00037 0.04466 0.04427 -3.05725 D38 1.06434 0.00110 0.00124 0.04686 0.04814 1.11247 D39 -0.99501 -0.00072 -0.00056 0.04237 0.04180 -0.95321 D40 1.05926 0.00116 0.00112 0.05237 0.05348 1.11273 D41 -1.05807 0.00277 0.00273 0.05457 0.05735 -1.00072 D42 -3.11741 0.00095 0.00093 0.05008 0.05101 -3.06640 D43 -0.99938 -0.00099 -0.00115 0.04590 0.04471 -0.95467 D44 -3.11671 0.00063 0.00046 0.04810 0.04858 -3.06813 D45 1.10713 -0.00120 -0.00134 0.04361 0.04224 1.14938 D46 3.11295 0.00005 -0.00019 -0.00105 -0.00126 3.11169 D47 -1.05551 -0.00109 -0.00149 -0.00536 -0.00683 -1.06234 D48 1.03328 0.00049 0.00103 -0.00506 -0.00403 1.02925 D49 0.66755 -0.00306 -0.00308 0.01011 0.00710 0.67465 D50 -1.47772 0.00159 0.00028 0.03176 0.03206 -1.44566 D51 2.69026 0.00171 0.00253 0.02450 0.02705 2.71731 D52 -2.55917 -0.00195 -0.00217 0.03251 0.03033 -2.52884 D53 1.57874 0.00270 0.00118 0.05416 0.05529 1.63403 D54 -0.53646 0.00282 0.00343 0.04691 0.05028 -0.48618 D55 -3.04528 -0.00029 -0.00014 -0.00499 -0.00512 -3.05040 D56 1.09792 0.00151 0.00198 0.00399 0.00597 1.10389 D57 -0.96416 -0.00132 -0.00101 -0.00944 -0.01045 -0.97461 D58 -0.94331 -0.00197 -0.00249 -0.00714 -0.00961 -0.95292 D59 -3.08329 -0.00016 -0.00036 0.00185 0.00148 -3.08181 D60 1.13781 -0.00300 -0.00336 -0.01158 -0.01494 1.12287 D61 1.14071 -0.00028 -0.00034 -0.00362 -0.00397 1.13674 D62 -0.99928 0.00153 0.00179 0.00537 0.00712 -0.99216 D63 -3.06137 -0.00131 -0.00121 -0.00807 -0.00929 -3.07066 D64 -3.04940 -0.00268 -0.00251 0.00664 0.00411 -3.04529 D65 1.06087 0.00227 0.00239 0.01368 0.01608 1.07694 D66 -1.02380 0.00081 0.00059 0.01512 0.01570 -1.00810 D67 -3.03912 0.00009 0.00005 -0.00198 -0.00191 -3.04102 D68 1.10307 0.00196 0.00222 0.00874 0.01095 1.11402 D69 -0.95908 -0.00086 -0.00064 -0.00499 -0.00564 -0.96472 D70 -0.93713 -0.00113 -0.00168 -0.00263 -0.00428 -0.94141 D71 -3.07813 0.00074 0.00049 0.00809 0.00858 -3.06955 D72 1.14291 -0.00207 -0.00237 -0.00564 -0.00801 1.13490 D73 1.15807 -0.00075 -0.00087 -0.00441 -0.00526 1.15281 D74 -0.98292 0.00112 0.00131 0.00630 0.00760 -0.97533 D75 -3.04507 -0.00169 -0.00155 -0.00742 -0.00899 -3.05406 D76 -3.09172 -0.00011 -0.00062 0.01616 0.01556 -3.07616 D77 1.04267 0.00176 0.00196 0.01688 0.01886 1.06153 D78 -1.05387 0.00213 0.00180 0.02222 0.02406 -1.02981 D79 0.92102 -0.00080 -0.00029 -0.00555 -0.00587 0.91515 D80 3.08263 -0.00037 -0.00069 -0.01763 -0.01828 3.06435 D81 -1.16440 0.00142 0.00138 -0.00489 -0.00349 -1.16790 D82 3.05439 -0.00395 -0.00330 -0.01878 -0.02211 3.03227 D83 -1.06719 -0.00352 -0.00369 -0.03086 -0.03453 -1.10171 D84 0.96896 -0.00173 -0.00162 -0.01812 -0.01973 0.94923 D85 -1.15989 0.00007 0.00059 -0.00289 -0.00235 -1.16224 D86 1.00172 0.00050 0.00019 -0.01497 -0.01476 0.98696 D87 3.03787 0.00229 0.00226 -0.00223 0.00003 3.03790 D88 -3.03831 -0.00266 -0.00261 -0.04362 -0.04619 -3.08450 D89 1.11112 -0.00022 0.00025 -0.03627 -0.03601 1.07511 D90 -0.96703 -0.00196 -0.00162 -0.04032 -0.04199 -1.00902 D91 0.92207 -0.00009 0.00046 -0.01037 -0.00995 0.91212 D92 3.09057 -0.00080 -0.00114 -0.02423 -0.02535 3.06522 D93 -1.16267 0.00207 0.00207 -0.00944 -0.00738 -1.17005 D94 3.05329 -0.00365 -0.00303 -0.02481 -0.02787 3.02542 D95 -1.06139 -0.00436 -0.00462 -0.03867 -0.04327 -1.10466 D96 0.96855 -0.00150 -0.00142 -0.02388 -0.02530 0.94324 D97 -1.15946 0.00056 0.00105 -0.00837 -0.00735 -1.16682 D98 1.00904 -0.00014 -0.00055 -0.02222 -0.02275 0.98629 D99 3.03898 0.00272 0.00266 -0.00744 -0.00479 3.03419 D100 -2.97362 -0.00238 -0.00234 -0.04624 -0.04852 -3.02214 D101 1.17742 -0.00061 -0.00006 -0.03857 -0.03863 1.13879 D102 -0.90139 -0.00206 -0.00176 -0.04334 -0.04515 -0.94654 D103 -0.91668 0.00027 -0.00022 0.00685 0.00666 -0.91002 D104 -3.05124 -0.00005 0.00011 0.01401 0.01410 -3.03714 D105 1.16751 -0.00191 -0.00188 0.00151 -0.00039 1.16712 D106 -3.06498 0.00488 0.00434 0.02596 0.03034 -3.03464 D107 1.08365 0.00457 0.00467 0.03312 0.03777 1.12142 D108 -0.98079 0.00270 0.00268 0.02062 0.02329 -0.95750 D109 1.16699 -0.00092 -0.00129 0.00499 0.00375 1.17074 D110 -0.96757 -0.00123 -0.00096 0.01215 0.01118 -0.95638 D111 -3.03200 -0.00310 -0.00295 -0.00035 -0.00330 -3.03530 D112 3.01279 0.00110 0.00106 0.02785 0.02880 3.04159 D113 -1.10309 -0.00012 -0.00033 0.01570 0.01534 -1.08775 D114 0.96306 0.00193 0.00175 0.02657 0.02847 0.99153 D115 -0.92473 0.00049 0.00006 0.00577 0.00583 -0.91890 D116 -3.04363 0.00037 0.00040 0.01146 0.01183 -3.03180 D117 1.16885 -0.00150 -0.00143 0.00040 -0.00104 1.16781 D118 -3.07187 0.00442 0.00385 0.02579 0.02964 -3.04223 D119 1.09241 0.00430 0.00419 0.03147 0.03564 1.12805 D120 -0.97829 0.00243 0.00236 0.02041 0.02277 -0.95552 D121 1.15228 -0.00052 -0.00079 0.00601 0.00525 1.15753 D122 -0.96663 -0.00063 -0.00045 0.01170 0.01125 -0.95538 D123 -3.03733 -0.00251 -0.00228 0.00064 -0.00163 -3.03895 D124 2.96301 0.00146 0.00138 0.03304 0.03430 2.99730 D125 -1.15071 0.00048 0.00030 0.02014 0.02048 -1.13023 D126 0.92436 0.00146 0.00121 0.02870 0.03000 0.95436 D127 0.95369 0.00370 0.00395 0.00356 0.00755 0.96123 D128 3.04618 0.00173 0.00105 -0.00099 0.00012 3.04630 D129 -1.15331 0.00247 0.00193 0.00429 0.00625 -1.14706 D130 3.07038 -0.00234 -0.00171 -0.01037 -0.01208 3.05830 D131 -1.12032 -0.00431 -0.00462 -0.01491 -0.01951 -1.13982 D132 0.96338 -0.00357 -0.00373 -0.00963 -0.01337 0.95001 D133 -1.13408 0.00338 0.00400 0.00740 0.01138 -1.12269 D134 0.95841 0.00140 0.00109 0.00286 0.00396 0.96237 D135 3.04211 0.00214 0.00198 0.00813 0.01009 3.05220 D136 -3.09758 -0.00141 -0.00158 -0.01188 -0.01339 -3.11097 D137 1.07292 0.00095 0.00136 -0.00648 -0.00505 1.06787 D138 -1.01746 -0.00089 -0.00110 -0.01121 -0.01244 -1.02990 D139 0.96524 0.00471 0.00479 0.00926 0.01406 0.97930 D140 3.09663 -0.00020 -0.00072 -0.01497 -0.01548 3.08115 D141 -1.12062 0.00198 0.00151 0.00132 0.00279 -1.11783 D142 3.05993 -0.00002 0.00024 -0.00029 -0.00010 3.05983 D143 -1.09186 -0.00493 -0.00528 -0.02452 -0.02964 -1.12151 D144 0.97408 -0.00275 -0.00304 -0.00823 -0.01138 0.96270 D145 -1.13139 0.00509 0.00554 0.01501 0.02049 -1.11090 D146 1.00001 0.00018 0.00003 -0.00922 -0.00905 0.99095 D147 3.06595 0.00237 0.00226 0.00707 0.00922 3.07516 D148 3.12027 -0.00152 -0.00168 0.00052 -0.00111 3.11915 D149 1.02757 0.00219 0.00271 0.00327 0.00601 1.03359 D150 -1.07640 -0.00048 -0.00081 -0.00064 -0.00154 -1.07794 D151 -1.07687 -0.00264 -0.00291 -0.01101 -0.01389 -1.09076 D152 3.09885 0.00450 0.00441 -0.00184 0.00261 3.10146 D153 1.01295 0.00076 0.00114 -0.00834 -0.00718 1.00577 D154 3.10056 -0.00045 -0.00003 -0.03501 -0.03506 3.06550 D155 -1.07649 -0.00235 -0.00203 -0.04105 -0.04308 -1.11958 D156 1.02191 -0.00099 -0.00083 -0.03921 -0.04001 0.98190 D157 -1.06961 -0.00507 -0.00512 -0.01859 -0.02368 -1.09329 D158 3.05573 0.00822 0.00670 0.01320 0.01996 3.07569 D159 0.97926 0.00222 0.00254 -0.00355 -0.00097 0.97828 D160 3.12287 0.00311 0.00346 0.03323 0.03644 -3.12388 D161 -1.01420 -0.00089 -0.00012 0.00851 0.00858 -1.00562 D162 1.07807 0.00092 0.00070 0.01757 0.01833 1.09640 D163 3.04417 0.00343 0.00343 -0.00571 -0.00230 3.04187 D164 -1.02085 -0.00175 0.00027 -0.02676 -0.02648 -1.04732 D165 1.10198 -0.00212 -0.00281 -0.01745 -0.02025 1.08173 Item Value Threshold Converged? Maximum Force 0.031762 0.002500 NO RMS Force 0.004317 0.001667 NO Maximum Displacement 0.549283 0.010000 NO RMS Displacement 0.085891 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.147431 -3.077170 2.899425 2 6 0 4.287786 -3.169191 2.094110 3 6 0 1.975610 -2.513272 2.384234 4 6 0 4.262999 -2.677715 0.785815 5 6 0 1.948421 -2.041763 1.068234 6 6 0 -5.547866 1.565280 0.854476 7 6 0 -0.791471 1.503548 -0.408985 8 6 0 3.828645 -2.194944 -2.098498 9 6 0 3.096330 -2.101778 0.258992 10 6 0 -4.796554 0.564392 -0.017408 11 6 0 0.648162 1.670728 0.062902 12 6 0 -5.229228 -0.896422 0.202613 13 6 0 1.139357 3.127244 -0.046250 14 6 0 -4.337554 -1.841133 -0.614286 15 6 0 2.630896 3.210820 0.304232 16 6 0 -2.849706 -1.588171 -0.346327 17 6 0 3.462725 2.211041 -0.508922 18 6 0 -2.544897 -0.098422 -0.539463 19 6 0 2.850102 0.814927 -0.349453 20 6 0 3.061118 -1.477296 -1.116706 21 7 0 4.440743 -2.785978 -2.885386 22 8 0 -5.151579 2.886423 0.487002 23 8 0 -6.595267 -1.049328 -0.167379 24 8 0 0.370367 3.949749 0.823401 25 8 0 -4.695220 -3.186662 -0.310175 26 8 0 3.070628 4.548427 0.093988 27 8 0 -2.082673 -2.397319 -1.234631 28 8 0 4.802329 2.246203 -0.024979 29 8 0 -3.403867 0.685375 0.281663 30 8 0 1.480533 0.823976 -0.736778 31 8 0 -1.210526 0.156116 -0.173053 32 8 0 3.545938 -0.114695 -1.149253 33 1 0 3.171098 -3.437457 3.904995 34 1 0 5.179565 -3.613994 2.478370 35 1 0 1.102600 -2.436273 2.994945 36 1 0 5.146804 -2.747314 0.188982 37 1 0 1.043144 -1.616465 0.689531 38 1 0 -5.328981 1.383141 1.915375 39 1 0 -6.624971 1.438649 0.693422 40 1 0 -0.864431 1.743117 -1.478763 41 1 0 -1.423228 2.202689 0.145994 42 1 0 -4.974830 0.840768 -1.067522 43 1 0 0.697393 1.348783 1.113664 44 1 0 -5.116638 -1.141859 1.268469 45 1 0 1.002837 3.471212 -1.081544 46 1 0 -4.534594 -1.663580 -1.682010 47 1 0 2.742706 2.971853 1.372152 48 1 0 -2.613496 -1.865630 0.689794 49 1 0 3.449522 2.495388 -1.569666 50 1 0 -2.692664 0.163238 -1.600634 51 1 0 2.940246 0.531093 0.709177 52 1 0 2.030459 -1.489884 -1.497270 53 1 0 -5.686624 3.493398 1.025027 54 1 0 -6.822221 -1.972033 0.042617 55 1 0 0.643479 4.864111 0.634875 56 1 0 -4.172869 -3.742318 -0.914652 57 1 0 3.974756 4.591212 0.450607 58 1 0 -1.150313 -2.229342 -1.013994 59 1 0 5.296920 1.588989 -0.545097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1672261 0.0770771 0.0601215 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3471.3485398846 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.46548033 A.U. after 12 cycles Convg = 0.9077D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023442076 RMS 0.002944752 Step number 3 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.77D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00241 0.00480 0.00484 0.00517 Eigenvalues --- 0.00519 0.00800 0.01029 0.01079 0.01134 Eigenvalues --- 0.01159 0.01257 0.01277 0.01291 0.01332 Eigenvalues --- 0.01337 0.01344 0.01347 0.01349 0.01352 Eigenvalues --- 0.01445 0.01856 0.01912 0.01938 0.01971 Eigenvalues --- 0.01998 0.02008 0.02010 0.02015 0.02784 Eigenvalues --- 0.02805 0.03003 0.03008 0.04250 0.04332 Eigenvalues --- 0.04560 0.04649 0.04660 0.04700 0.04783 Eigenvalues --- 0.04813 0.05095 0.05138 0.05153 0.05158 Eigenvalues --- 0.05300 0.05406 0.05679 0.05794 0.05858 Eigenvalues --- 0.05878 0.06172 0.06248 0.06572 0.06599 Eigenvalues --- 0.06821 0.06845 0.06875 0.07116 0.07126 Eigenvalues --- 0.07510 0.07755 0.07912 0.09005 0.09048 Eigenvalues --- 0.11101 0.11159 0.11172 0.11224 0.11441 Eigenvalues --- 0.11572 0.12773 0.13672 0.13689 0.14200 Eigenvalues --- 0.14236 0.15668 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16288 0.16579 Eigenvalues --- 0.17221 0.17254 0.18573 0.18654 0.19242 Eigenvalues --- 0.19265 0.20089 0.20218 0.20501 0.21998 Eigenvalues --- 0.22001 0.22020 0.22285 0.23358 0.23775 Eigenvalues --- 0.24817 0.24987 0.25000 0.25035 0.25508 Eigenvalues --- 0.25715 0.25754 0.26405 0.26482 0.26636 Eigenvalues --- 0.26809 0.27296 0.27668 0.28081 0.28348 Eigenvalues --- 0.32445 0.34010 0.34122 0.34173 0.34214 Eigenvalues --- 0.34250 0.34286 0.34340 0.34359 0.34359 Eigenvalues --- 0.34384 0.34391 0.34400 0.34440 0.34591 Eigenvalues --- 0.34613 0.37481 0.37673 0.37978 0.38111 Eigenvalues --- 0.38258 0.38771 0.39286 0.39609 0.39912 Eigenvalues --- 0.40129 0.41130 0.41387 0.41437 0.41537 Eigenvalues --- 0.41560 0.41588 0.41632 0.43076 0.43491 Eigenvalues --- 0.43795 0.43879 0.43921 0.43938 0.43968 Eigenvalues --- 0.44416 0.44679 0.48908 0.51130 0.51158 Eigenvalues --- 0.51202 0.51249 0.51324 0.51368 0.51408 Eigenvalues --- 1.344261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.954 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.75812 -1.75812 Cosine: 0.954 > 0.500 Length: 1.048 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.13754180 RMS(Int)= 0.00302244 Iteration 2 RMS(Cart)= 0.00522919 RMS(Int)= 0.00018969 Iteration 3 RMS(Cart)= 0.00000993 RMS(Int)= 0.00018956 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018956 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64387 -0.00185 -0.00338 -0.00042 -0.00378 2.64009 R2 2.64330 -0.00213 -0.00324 -0.00209 -0.00533 2.63797 R3 2.01904 0.01310 0.01844 0.01160 0.03004 2.04908 R4 2.64143 -0.00294 -0.00431 -0.00243 -0.00672 2.63471 R5 2.01836 0.01310 0.01857 0.01175 0.03032 2.04868 R6 2.64218 -0.00237 -0.00353 -0.00153 -0.00508 2.63710 R7 2.01860 0.01302 0.01845 0.01170 0.03015 2.04875 R8 2.65260 -0.00362 -0.00587 -0.00154 -0.00741 2.64519 R9 2.01959 0.01318 0.01856 0.01146 0.03002 2.04961 R10 2.65651 -0.00393 -0.00609 -0.00386 -0.00998 2.64653 R11 2.02105 0.01322 0.01844 0.01231 0.03075 2.05180 R12 2.88233 -0.00594 -0.01250 -0.00713 -0.01963 2.86270 R13 2.69741 -0.00106 -0.00156 -0.00523 -0.00679 2.69063 R14 2.07577 0.00172 0.00368 0.00096 0.00465 2.08042 R15 2.07193 0.00136 0.00256 0.00156 0.00412 2.07605 R16 2.88031 -0.00498 -0.01046 -0.00657 -0.01703 2.86328 R17 2.70359 -0.00193 -0.00318 0.00226 -0.00092 2.70267 R18 2.07624 0.00131 0.00320 0.00049 0.00370 2.07994 R19 2.06657 -0.00004 -0.00039 0.00028 -0.00010 2.06646 R20 2.71755 0.02344 0.03233 0.02239 0.05471 2.77226 R21 2.19011 0.00239 0.00121 0.00049 0.00170 2.19181 R22 2.85578 0.00386 0.00990 0.00319 0.01309 2.86886 R23 2.90895 -0.00324 -0.01029 0.00551 -0.00476 2.90419 R24 2.70149 -0.00108 -0.00539 0.00531 -0.00017 2.70132 R25 2.07948 0.00124 0.00320 -0.00002 0.00318 2.08266 R26 2.91203 -0.00304 -0.00920 0.00378 -0.00549 2.90654 R27 2.70523 -0.00135 -0.00465 0.00335 -0.00145 2.70378 R28 2.07885 0.00110 0.00276 0.00030 0.00306 2.08191 R29 2.89990 -0.00581 -0.01417 -0.00124 -0.01536 2.88455 R30 2.69001 -0.00140 -0.00187 -0.00361 -0.00547 2.68454 R31 2.07781 0.00165 0.00380 0.00126 0.00506 2.08287 R32 2.89967 -0.00477 -0.01046 -0.00033 -0.01080 2.88888 R33 2.68857 -0.00222 -0.00340 -0.00419 -0.00759 2.68097 R34 2.07766 0.00152 0.00367 0.00088 0.00454 2.08220 R35 2.89658 -0.00598 -0.01398 -0.00344 -0.01733 2.87925 R36 2.69301 -0.00039 -0.00000 -0.00137 -0.00137 2.69164 R37 2.07903 0.00134 0.00366 -0.00048 0.00318 2.08221 R38 2.89857 -0.00584 -0.01434 -0.00175 -0.01594 2.88263 R39 2.69029 -0.00057 -0.00026 -0.00131 -0.00157 2.68872 R40 2.07875 0.00126 0.00346 -0.00026 0.00320 2.08195 R41 2.89662 -0.00378 -0.00902 0.00033 -0.00871 2.88792 R42 2.69387 -0.00082 -0.00087 -0.00227 -0.00313 2.69073 R43 2.07554 0.00114 0.00287 0.00012 0.00299 2.07853 R44 2.89682 -0.00434 -0.01103 -0.00077 -0.01174 2.88508 R45 2.69243 -0.00102 -0.00183 -0.00223 -0.00406 2.68837 R46 2.07544 0.00106 0.00279 -0.00080 0.00199 2.07743 R47 2.69007 -0.00538 -0.01387 -0.00073 -0.01464 2.67543 R48 2.65881 -0.00955 -0.01784 -0.00681 -0.02465 2.63415 R49 2.08418 0.00221 0.00600 0.00168 0.00768 2.09186 R50 2.68967 -0.00489 -0.01347 0.00045 -0.01301 2.67667 R51 2.66449 -0.00994 -0.02077 -0.00320 -0.02398 2.64051 R52 2.07817 0.00208 0.00480 0.00239 0.00718 2.08535 R53 2.73377 -0.00198 -0.00289 -0.00536 -0.00825 2.72552 R54 2.07633 0.00002 -0.00108 -0.00323 -0.00432 2.07202 R55 1.83621 -0.00287 -0.00415 -0.00154 -0.00570 1.83051 R56 1.83896 -0.00196 -0.00358 0.00036 -0.00323 1.83573 R57 1.83818 -0.00199 -0.00364 0.00054 -0.00310 1.83508 R58 1.83896 -0.00231 -0.00397 -0.00009 -0.00406 1.83490 R59 1.83844 -0.00222 -0.00393 0.00010 -0.00383 1.83461 R60 1.83818 -0.00242 -0.00390 -0.00066 -0.00456 1.83362 R61 1.83904 -0.00206 -0.00330 -0.00068 -0.00398 1.83505 A1 2.09133 -0.00005 0.00017 0.00135 0.00140 2.09273 A2 2.09614 -0.00004 -0.00051 -0.00041 -0.00089 2.09525 A3 2.09572 0.00009 0.00035 -0.00092 -0.00054 2.09518 A4 2.09575 0.00025 0.00065 0.00059 0.00114 2.09689 A5 2.09538 0.00035 0.00121 0.00041 0.00164 2.09702 A6 2.09206 -0.00059 -0.00179 -0.00102 -0.00278 2.08928 A7 2.09313 0.00029 0.00200 -0.00051 0.00134 2.09447 A8 2.09804 0.00017 0.00017 0.00029 0.00053 2.09857 A9 2.09199 -0.00045 -0.00212 0.00019 -0.00186 2.09013 A10 2.10632 -0.00172 -0.00448 -0.00425 -0.00892 2.09739 A11 2.07732 0.00252 0.00990 0.00637 0.01622 2.09354 A12 2.09955 -0.00080 -0.00535 -0.00212 -0.00751 2.09204 A13 2.10778 -0.00187 -0.00591 -0.00261 -0.00881 2.09897 A14 2.07584 0.00292 0.01174 0.00634 0.01805 2.09388 A15 2.09940 -0.00105 -0.00520 -0.00448 -0.00972 2.08968 A16 1.90016 -0.00482 -0.01094 -0.00460 -0.01548 1.88467 A17 1.92317 -0.00170 -0.01118 -0.01659 -0.02790 1.89527 A18 1.90091 -0.00206 -0.01547 0.00197 -0.01350 1.88741 A19 1.92494 0.00374 0.01846 0.00064 0.01857 1.94352 A20 1.91965 0.00444 0.02189 0.01349 0.03515 1.95479 A21 1.89492 0.00040 -0.00259 0.00519 0.00160 1.89652 A22 1.90594 -0.00400 -0.01294 0.00052 -0.01248 1.89346 A23 1.91798 0.00095 0.00316 -0.00600 -0.00302 1.91496 A24 1.89484 0.00141 0.00855 0.00409 0.01263 1.90747 A25 1.92461 0.00063 -0.00580 -0.00372 -0.00965 1.91496 A26 1.92753 0.00102 0.00259 -0.00046 0.00222 1.92974 A27 1.89269 0.00005 0.00493 0.00564 0.01052 1.90321 A28 2.07162 0.00313 0.00848 0.00584 0.01407 2.08570 A29 2.13007 -0.00294 -0.00919 -0.00200 -0.01123 2.11884 A30 2.07987 -0.00017 0.00278 -0.00565 -0.00291 2.07696 A31 1.98512 -0.00313 -0.01594 -0.00071 -0.01659 1.96854 A32 1.88047 0.00035 0.00281 0.00335 0.00616 1.88663 A33 1.87642 0.00139 0.00915 -0.00412 0.00483 1.88125 A34 1.90100 0.00089 0.00049 0.00337 0.00371 1.90471 A35 1.90626 0.00024 -0.00392 -0.00065 -0.00455 1.90171 A36 1.91369 0.00035 0.00845 -0.00134 0.00710 1.92079 A37 1.96364 -0.00064 -0.00235 0.00040 -0.00187 1.96177 A38 1.88743 -0.00007 0.00042 -0.00250 -0.00199 1.88544 A39 1.88167 0.00091 0.00847 0.00219 0.01059 1.89226 A40 1.91152 -0.00058 -0.00353 -0.00273 -0.00655 1.90497 A41 1.90711 -0.00021 -0.00629 0.00039 -0.00583 1.90128 A42 1.91181 0.00064 0.00375 0.00239 0.00613 1.91794 A43 1.92283 -0.00069 -0.00120 -0.00297 -0.00440 1.91843 A44 1.91189 -0.00110 -0.01619 0.00333 -0.01290 1.89899 A45 1.89822 0.00007 -0.00098 0.00421 0.00327 1.90149 A46 1.93170 0.00002 -0.00370 -0.00019 -0.00406 1.92764 A47 1.89559 -0.00028 -0.00530 -0.00446 -0.00974 1.88585 A48 1.90312 0.00202 0.02800 0.00014 0.02820 1.93133 A49 1.92319 0.00020 0.00151 0.00176 0.00297 1.92616 A50 1.90800 -0.00188 -0.01830 0.00018 -0.01808 1.88991 A51 1.89951 -0.00002 -0.00166 0.00239 0.00087 1.90038 A52 1.93295 0.00008 -0.00611 0.00329 -0.00287 1.93007 A53 1.89520 -0.00067 -0.00436 -0.00719 -0.01154 1.88365 A54 1.90457 0.00233 0.02958 -0.00050 0.02913 1.93370 A55 1.94912 0.00042 -0.00146 -0.00114 -0.00256 1.94656 A56 1.89845 -0.00375 -0.02675 -0.00113 -0.02782 1.87064 A57 1.88937 -0.00003 -0.00223 -0.00133 -0.00345 1.88592 A58 1.94135 0.00237 0.00147 0.01099 0.01205 1.95340 A59 1.89323 -0.00140 -0.00094 -0.00440 -0.00561 1.88761 A60 1.89076 0.00245 0.03144 -0.00338 0.02799 1.91875 A61 1.95041 0.00065 -0.00008 -0.00225 -0.00240 1.94801 A62 1.89408 -0.00303 -0.02459 -0.00345 -0.02804 1.86604 A63 1.88464 0.00001 0.00125 -0.00031 0.00108 1.88572 A64 1.94617 0.00129 -0.00385 0.01117 0.00690 1.95307 A65 1.89436 -0.00147 -0.00365 -0.00241 -0.00623 1.88813 A66 1.89239 0.00261 0.03264 -0.00311 0.02958 1.92198 A67 1.90857 -0.00013 0.00230 -0.00226 -0.00010 1.90848 A68 1.89619 -0.00446 -0.02574 -0.00301 -0.02866 1.86752 A69 1.90920 0.00118 -0.00136 0.00003 -0.00112 1.90808 A70 1.94566 0.00274 0.00321 0.01019 0.01327 1.95893 A71 1.89823 -0.00177 -0.00890 -0.00747 -0.01661 1.88163 A72 1.90576 0.00245 0.03062 0.00245 0.03310 1.93886 A73 1.89838 -0.00156 -0.00014 -0.00429 -0.00445 1.89392 A74 1.88993 -0.00297 -0.01738 0.00062 -0.01674 1.87318 A75 1.91426 0.00117 -0.00479 0.00052 -0.00430 1.90995 A76 1.94217 0.00268 0.00148 0.01367 0.01507 1.95724 A77 1.90865 -0.00115 -0.00580 -0.01482 -0.02091 1.88774 A78 1.91025 0.00181 0.02634 0.00434 0.03077 1.94102 A79 1.92033 0.00093 -0.00036 -0.00191 -0.00257 1.91776 A80 1.90880 -0.00478 -0.02031 -0.00494 -0.02508 1.88372 A81 1.90199 0.00177 0.00975 0.00448 0.01432 1.91630 A82 1.89911 0.00095 0.00169 0.00402 0.00549 1.90460 A83 1.92147 -0.00072 -0.00326 -0.00371 -0.00690 1.91457 A84 1.91210 0.00181 0.01241 0.00203 0.01454 1.92664 A85 1.92885 0.00178 -0.00546 0.00011 -0.00635 1.92250 A86 1.92222 -0.00805 -0.04395 -0.00170 -0.04578 1.87644 A87 1.87805 0.00389 0.02875 0.01195 0.04108 1.91913 A88 1.90149 0.00109 -0.00772 0.00690 -0.00215 1.89934 A89 1.92035 -0.00144 0.00166 -0.00897 -0.00736 1.91299 A90 1.91285 0.00273 0.02799 -0.00852 0.02027 1.93312 A91 1.98542 -0.00263 -0.02036 0.00599 -0.01453 1.97089 A92 1.85024 -0.00138 -0.02055 0.01610 -0.00473 1.84550 A93 1.83223 0.00503 0.03171 0.02154 0.05337 1.88560 A94 1.98438 0.00206 0.00956 -0.01830 -0.00904 1.97534 A95 1.90967 -0.00159 0.00260 -0.00988 -0.00741 1.90226 A96 1.89375 -0.00121 -0.00081 -0.01273 -0.01371 1.88003 A97 1.85745 0.00238 0.01232 0.00785 0.02018 1.87762 A98 1.84374 0.00100 0.00481 0.00016 0.00497 1.84871 A99 1.84752 0.00081 0.00557 -0.00091 0.00466 1.85218 A100 1.84611 0.00187 0.00937 0.00482 0.01420 1.86031 A101 1.84860 0.00208 0.00993 0.00467 0.01460 1.86319 A102 1.85082 0.00156 0.00879 0.00578 0.01457 1.86539 A103 1.85422 0.00169 0.00795 0.00408 0.01203 1.86625 A104 2.00487 -0.00400 -0.02135 -0.00701 -0.02850 1.97638 A105 1.99461 -0.00355 -0.01989 -0.00472 -0.02480 1.96981 A106 1.98803 -0.00186 0.00328 -0.00444 -0.00117 1.98686 A107 2.02958 -0.00748 -0.00236 -0.03974 -0.04210 1.98747 A108 3.15436 0.00104 0.00353 0.00044 0.00397 3.15833 A109 3.13942 0.00055 0.00201 0.00013 0.00214 3.14156 D1 0.01943 -0.00041 -0.01173 -0.01065 -0.02230 -0.00287 D2 -3.12365 -0.00016 0.00205 -0.02103 -0.01877 3.14077 D3 -3.12319 -0.00039 -0.01673 0.00287 -0.01394 -3.13713 D4 0.01693 -0.00014 -0.00295 -0.00751 -0.01041 0.00651 D5 -0.00194 0.00008 -0.00367 0.01572 0.01190 0.00996 D6 -3.13717 -0.00003 -0.01012 0.02111 0.01079 -3.12639 D7 3.14067 0.00006 0.00133 0.00221 0.00355 -3.13897 D8 0.00544 -0.00005 -0.00512 0.00759 0.00243 0.00787 D9 -0.01250 0.00011 0.00863 -0.01006 -0.00127 -0.01376 D10 3.13031 0.00057 0.02578 -0.00640 0.01968 -3.13319 D11 3.13057 -0.00014 -0.00514 0.00030 -0.00479 3.12579 D12 -0.00980 0.00032 0.01201 0.00395 0.01616 0.00636 D13 -0.02275 0.00060 0.02267 -0.00011 0.02231 -0.00044 D14 3.13817 0.00036 -0.00273 0.04449 0.04169 -3.10332 D15 3.11250 0.00071 0.02911 -0.00548 0.02342 3.13593 D16 -0.00976 0.00047 0.00371 0.03912 0.04280 0.03305 D17 -0.01175 0.00049 0.00964 0.02518 0.03489 0.02314 D18 3.06823 0.00081 0.04309 -0.00952 0.03353 3.10175 D19 3.12861 0.00003 -0.00782 0.02148 0.01397 -3.14060 D20 -0.07459 0.00035 0.02563 -0.01322 0.01261 -0.06199 D21 0.02940 -0.00085 -0.02537 -0.02010 -0.04545 -0.01605 D22 -3.05239 -0.00105 -0.05723 0.01346 -0.04380 -3.09619 D23 -3.13179 -0.00056 0.00073 -0.06518 -0.06448 3.08692 D24 0.06962 -0.00077 -0.03113 -0.03162 -0.06283 0.00679 D25 -3.05521 0.00010 0.14497 -0.06807 0.07694 -2.97828 D26 1.11895 0.00073 0.15255 -0.07423 0.07849 1.19744 D27 -0.94240 -0.00060 0.13639 -0.07224 0.06418 -0.87822 D28 1.11480 -0.00039 0.13614 -0.05563 0.08050 1.19530 D29 -0.99422 0.00024 0.14372 -0.06179 0.08205 -0.91217 D30 -3.05557 -0.00110 0.12756 -0.05980 0.06774 -2.98782 D31 -0.96200 0.00140 0.15578 -0.05328 0.10234 -0.85966 D32 -3.07102 0.00202 0.16336 -0.05944 0.10390 -2.96713 D33 1.15081 0.00069 0.14720 -0.05745 0.08959 1.24040 D34 3.08542 0.00007 -0.00109 0.02134 0.02027 3.10569 D35 -1.08568 -0.00278 -0.01029 -0.00167 -0.01258 -1.09826 D36 1.00386 0.00288 0.01127 0.01370 0.02557 1.02944 D37 -3.05725 -0.00051 0.06452 -0.06698 -0.00250 -3.05975 D38 1.11247 0.00067 0.07016 -0.06210 0.00820 1.12068 D39 -0.95321 -0.00055 0.06093 -0.06478 -0.00382 -0.95702 D40 1.11273 0.00065 0.07795 -0.05898 0.01888 1.13161 D41 -1.00072 0.00182 0.08359 -0.05410 0.02958 -0.97114 D42 -3.06640 0.00060 0.07435 -0.05678 0.01756 -3.04884 D43 -0.95467 -0.00080 0.06517 -0.06477 0.00027 -0.95440 D44 -3.06813 0.00037 0.07081 -0.05989 0.01097 -3.05716 D45 1.14938 -0.00085 0.06157 -0.06257 -0.00105 1.14833 D46 3.11169 0.00014 -0.00184 -0.00092 -0.00284 3.10885 D47 -1.06234 -0.00085 -0.00995 -0.01033 -0.02018 -1.08251 D48 1.02925 0.00028 -0.00587 -0.00600 -0.01189 1.01736 D49 0.67465 -0.00201 0.01035 -0.04291 -0.03234 0.64231 D50 -1.44566 0.00029 0.04673 -0.05488 -0.00811 -1.45377 D51 2.71731 0.00161 0.03943 -0.01879 0.02063 2.73794 D52 -2.52884 -0.00158 0.04421 -0.07737 -0.03311 -2.56196 D53 1.63403 0.00072 0.08059 -0.08934 -0.00888 1.62515 D54 -0.48618 0.00204 0.07329 -0.05326 0.01986 -0.46632 D55 -3.05040 -0.00025 -0.00746 -0.00429 -0.01169 -3.06209 D56 1.10389 0.00089 0.00870 -0.00430 0.00439 1.10828 D57 -0.97461 -0.00095 -0.01523 -0.00893 -0.02414 -0.99876 D58 -0.95292 -0.00122 -0.01401 0.00189 -0.01206 -0.96498 D59 -3.08181 -0.00008 0.00215 0.00188 0.00402 -3.07780 D60 1.12287 -0.00192 -0.02178 -0.00275 -0.02451 1.09835 D61 1.13674 -0.00013 -0.00578 0.00189 -0.00393 1.13281 D62 -0.99216 0.00102 0.01038 0.00188 0.01215 -0.98001 D63 -3.07066 -0.00083 -0.01355 -0.00275 -0.01639 -3.08705 D64 -3.04529 -0.00157 0.00599 0.00275 0.00869 -3.03660 D65 1.07694 0.00150 0.02343 -0.00055 0.02285 1.09979 D66 -1.00810 0.00046 0.02288 -0.00099 0.02188 -0.98622 D67 -3.04102 0.00021 -0.00278 0.00492 0.00219 -3.03883 D68 1.11402 0.00120 0.01596 -0.00043 0.01550 1.12952 D69 -0.96472 -0.00051 -0.00822 -0.00135 -0.00959 -0.97431 D70 -0.94141 -0.00070 -0.00623 0.00014 -0.00598 -0.94739 D71 -3.06955 0.00030 0.01251 -0.00520 0.00733 -3.06222 D72 1.13490 -0.00141 -0.01167 -0.00612 -0.01777 1.11714 D73 1.15281 -0.00039 -0.00767 0.00165 -0.00598 1.14684 D74 -0.97533 0.00061 0.01107 -0.00370 0.00734 -0.96799 D75 -3.05406 -0.00110 -0.01310 -0.00462 -0.01776 -3.07182 D76 -3.07616 -0.00007 0.02267 -0.00266 0.02004 -3.05613 D77 1.06153 0.00112 0.02750 0.00013 0.02759 1.08912 D78 -1.02981 0.00133 0.03506 -0.00014 0.03500 -0.99481 D79 0.91515 -0.00067 -0.00856 0.00157 -0.00712 0.90803 D80 3.06435 -0.00002 -0.02665 0.01392 -0.01265 3.05170 D81 -1.16790 0.00083 -0.00509 0.00853 0.00350 -1.16440 D82 3.03227 -0.00250 -0.03223 0.00364 -0.02872 3.00356 D83 -1.10171 -0.00185 -0.05033 0.01599 -0.03425 -1.13596 D84 0.94923 -0.00101 -0.02876 0.01060 -0.01810 0.93112 D85 -1.16224 -0.00019 -0.00343 0.00090 -0.00269 -1.16493 D86 0.98696 0.00047 -0.02152 0.01325 -0.00822 0.97873 D87 3.03790 0.00131 0.00004 0.00786 0.00792 3.04582 D88 -3.08450 -0.00213 -0.06732 -0.07636 -0.14360 3.05509 D89 1.07511 -0.00055 -0.05249 -0.07472 -0.12719 0.94792 D90 -1.00902 -0.00149 -0.06121 -0.06919 -0.13050 -1.13952 D91 0.91212 -0.00018 -0.01450 0.00327 -0.01135 0.90077 D92 3.06522 -0.00023 -0.03695 0.01349 -0.02337 3.04186 D93 -1.17005 0.00124 -0.01076 0.00777 -0.00297 -1.17302 D94 3.02542 -0.00235 -0.04062 0.00684 -0.03390 2.99152 D95 -1.10466 -0.00240 -0.06307 0.01705 -0.04592 -1.15058 D96 0.94324 -0.00093 -0.03688 0.01134 -0.02552 0.91773 D97 -1.16682 0.00014 -0.01072 0.00369 -0.00716 -1.17397 D98 0.98629 0.00009 -0.03316 0.01391 -0.01917 0.96712 D99 3.03419 0.00156 -0.00698 0.00819 0.00123 3.03542 D100 -3.02214 -0.00187 -0.07073 -0.08139 -0.15199 3.10905 D101 1.13879 -0.00093 -0.05631 -0.08584 -0.14214 0.99665 D102 -0.94654 -0.00162 -0.06581 -0.07868 -0.14463 -1.09117 D103 -0.91002 0.00027 0.00971 -0.01112 -0.00132 -0.91134 D104 -3.03714 -0.00023 0.02055 -0.02034 0.00017 -3.03697 D105 1.16712 -0.00125 -0.00056 -0.02155 -0.02218 1.14495 D106 -3.03464 0.00313 0.04422 -0.01664 0.02772 -3.00693 D107 1.12142 0.00262 0.05506 -0.02586 0.02921 1.15063 D108 -0.95750 0.00160 0.03395 -0.02706 0.00686 -0.95064 D109 1.17074 -0.00042 0.00546 -0.01628 -0.01066 1.16008 D110 -0.95638 -0.00092 0.01630 -0.02550 -0.00917 -0.96555 D111 -3.03530 -0.00194 -0.00481 -0.02671 -0.03152 -3.06682 D112 3.04159 0.00068 0.04197 0.02817 0.06984 3.11143 D113 -1.08775 0.00018 0.02236 0.03323 0.05541 -1.03233 D114 0.99153 0.00142 0.04150 0.03226 0.07423 1.06576 D115 -0.91890 0.00050 0.00850 -0.00687 0.00166 -0.91723 D116 -3.03180 -0.00005 0.01724 -0.02125 -0.00403 -3.03583 D117 1.16781 -0.00115 -0.00152 -0.02718 -0.02873 1.13908 D118 -3.04223 0.00302 0.04321 -0.00876 0.03450 -3.00772 D119 1.12805 0.00248 0.05195 -0.02315 0.02881 1.15686 D120 -0.95552 0.00138 0.03319 -0.02908 0.00411 -0.95141 D121 1.15753 -0.00004 0.00765 -0.01015 -0.00240 1.15512 D122 -0.95538 -0.00059 0.01639 -0.02454 -0.00810 -0.96348 D123 -3.03895 -0.00169 -0.00237 -0.03046 -0.03280 -3.07175 D124 2.99730 0.00102 0.04999 0.04477 0.09444 3.09175 D125 -1.13023 0.00059 0.02985 0.04694 0.07672 -1.05351 D126 0.95436 0.00123 0.04373 0.04873 0.09284 1.04721 D127 0.96123 0.00246 0.01100 0.01527 0.02636 0.98760 D128 3.04630 0.00125 0.00017 0.01598 0.01637 3.06267 D129 -1.14706 0.00166 0.00911 0.01819 0.02743 -1.11962 D130 3.05830 -0.00144 -0.01761 0.01649 -0.00112 3.05718 D131 -1.13982 -0.00266 -0.02843 0.01720 -0.01111 -1.15094 D132 0.95001 -0.00224 -0.01949 0.01941 -0.00005 0.94996 D133 -1.12269 0.00216 0.01659 0.02100 0.03749 -1.08520 D134 0.96237 0.00095 0.00577 0.02172 0.02750 0.98987 D135 3.05220 0.00136 0.01471 0.02393 0.03856 3.09077 D136 -3.11097 -0.00091 -0.01952 -0.01727 -0.03664 3.13557 D137 1.06787 0.00046 -0.00736 -0.01885 -0.02588 1.04199 D138 -1.02990 -0.00068 -0.01813 -0.01758 -0.03621 -1.06611 D139 0.97930 0.00294 0.02050 0.01246 0.03290 1.01219 D140 3.08115 0.00021 -0.02256 0.02004 -0.00184 3.07931 D141 -1.11783 0.00125 0.00406 0.01594 0.01993 -1.09790 D142 3.05983 -0.00010 -0.00015 0.01880 0.01848 3.07831 D143 -1.12151 -0.00283 -0.04321 0.02638 -0.01626 -1.13776 D144 0.96270 -0.00179 -0.01658 0.02228 0.00552 0.96822 D145 -1.11090 0.00313 0.02987 0.02317 0.05269 -1.05821 D146 0.99095 0.00040 -0.01319 0.03075 0.01795 1.00891 D147 3.07516 0.00144 0.01343 0.02665 0.03973 3.11489 D148 3.11915 -0.00083 -0.00162 0.01724 0.01573 3.13488 D149 1.03359 0.00137 0.00877 0.01392 0.02294 1.05653 D150 -1.07794 -0.00013 -0.00224 0.02076 0.01816 -1.05978 D151 -1.09076 -0.00174 -0.02025 -0.00652 -0.02659 -1.11735 D152 3.10146 0.00295 0.00380 -0.00180 0.00218 3.10364 D153 1.00577 0.00058 -0.01046 -0.00453 -0.01486 0.99091 D154 3.06550 -0.00039 -0.05110 -0.02660 -0.07770 2.98780 D155 -1.11958 -0.00155 -0.06280 -0.02945 -0.09237 -1.21195 D156 0.98190 -0.00075 -0.05832 -0.03030 -0.08850 0.89340 D157 -1.09329 -0.00329 -0.03452 -0.00935 -0.04367 -1.13696 D158 3.07569 0.00487 0.02909 -0.01177 0.01754 3.09323 D159 0.97828 0.00172 -0.00142 -0.00014 -0.00148 0.97680 D160 -3.12388 0.00198 0.05311 0.01811 0.07074 -3.05313 D161 -1.00562 -0.00017 0.01251 0.02160 0.03448 -0.97114 D162 1.09640 0.00040 0.02672 0.00969 0.03651 1.13292 D163 3.04187 0.00257 -0.00335 0.03029 0.02686 3.06873 D164 -1.04732 -0.00045 -0.03859 0.03774 -0.00088 -1.04821 D165 1.08173 -0.00199 -0.02951 0.00360 -0.02580 1.05593 Item Value Threshold Converged? Maximum Force 0.023442 0.002500 NO RMS Force 0.002945 0.001667 NO Maximum Displacement 0.521195 0.010000 NO RMS Displacement 0.136701 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724196 -3.167326 2.890759 2 6 0 3.897089 -3.322939 2.147845 3 6 0 1.639611 -2.479883 2.343230 4 6 0 3.985173 -2.796184 0.859963 5 6 0 1.723536 -1.959554 1.051091 6 6 0 -5.505579 1.548781 0.917352 7 6 0 -0.703505 1.570430 -0.425135 8 6 0 3.774287 -2.286290 -2.022632 9 6 0 2.893449 -2.123358 0.298876 10 6 0 -4.723073 0.621058 0.010786 11 6 0 0.727814 1.686054 0.058322 12 6 0 -5.146640 -0.849188 0.155046 13 6 0 1.275633 3.117619 -0.068930 14 6 0 -4.244882 -1.736366 -0.699211 15 6 0 2.760673 3.152898 0.292211 16 6 0 -2.771162 -1.475025 -0.414069 17 6 0 3.552348 2.104015 -0.482386 18 6 0 -2.489739 0.022148 -0.535424 19 6 0 2.878866 0.747630 -0.288726 20 6 0 2.975691 -1.494610 -1.080491 21 7 0 4.394299 -2.927547 -2.764008 22 8 0 -5.193669 2.888589 0.550081 23 8 0 -6.500910 -0.977837 -0.254221 24 8 0 0.531205 3.957811 0.798620 25 8 0 -4.607113 -3.087377 -0.430251 26 8 0 3.221187 4.471768 0.022205 27 8 0 -2.023244 -2.241710 -1.352276 28 8 0 4.882401 2.119157 0.022182 29 8 0 -3.337303 0.743782 0.339388 30 8 0 1.533593 0.803572 -0.728485 31 8 0 -1.162692 0.240421 -0.168879 32 8 0 3.570667 -0.180801 -1.070951 33 1 0 2.658824 -3.574017 3.893800 34 1 0 4.742081 -3.855433 2.569450 35 1 0 0.731899 -2.343719 2.920210 36 1 0 4.894437 -2.925579 0.283018 37 1 0 0.893131 -1.394326 0.638977 38 1 0 -5.220961 1.342474 1.960630 39 1 0 -6.574336 1.326396 0.793982 40 1 0 -0.748507 1.777199 -1.505258 41 1 0 -1.323504 2.299492 0.103889 42 1 0 -4.894768 0.942767 -1.029231 43 1 0 0.763304 1.382457 1.116767 44 1 0 -5.027853 -1.154233 1.207517 45 1 0 1.173195 3.446946 -1.115415 46 1 0 -4.436905 -1.499570 -1.758051 47 1 0 2.855833 2.930863 1.367120 48 1 0 -2.540771 -1.778068 0.617863 49 1 0 3.530743 2.347354 -1.554227 50 1 0 -2.661218 0.352554 -1.577918 51 1 0 2.908609 0.460985 0.776502 52 1 0 1.963108 -1.399390 -1.490174 53 1 0 -5.721500 3.476117 1.110900 54 1 0 -6.699613 -1.928215 -0.223046 55 1 0 0.920874 4.843458 0.716238 56 1 0 -4.048132 -3.642502 -0.997876 57 1 0 4.152279 4.504436 0.295179 58 1 0 -1.085334 -2.069709 -1.172723 59 1 0 5.379298 1.445656 -0.470226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1688041 0.0794527 0.0616914 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3499.6692193063 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.47276253 A.U. after 13 cycles Convg = 0.3442D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013642059 RMS 0.001083861 Step number 4 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.91D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00238 0.00476 0.00481 0.00524 Eigenvalues --- 0.00529 0.00795 0.01014 0.01086 0.01122 Eigenvalues --- 0.01156 0.01194 0.01307 0.01310 0.01332 Eigenvalues --- 0.01336 0.01344 0.01347 0.01349 0.01352 Eigenvalues --- 0.01456 0.01885 0.01923 0.01962 0.01969 Eigenvalues --- 0.01998 0.02007 0.02011 0.02015 0.02820 Eigenvalues --- 0.02834 0.03089 0.03093 0.04359 0.04374 Eigenvalues --- 0.04651 0.04703 0.04723 0.04788 0.04821 Eigenvalues --- 0.04842 0.05176 0.05180 0.05210 0.05318 Eigenvalues --- 0.05458 0.05582 0.05743 0.05830 0.05871 Eigenvalues --- 0.06054 0.06206 0.06309 0.06528 0.06584 Eigenvalues --- 0.06747 0.06768 0.07047 0.07061 0.07209 Eigenvalues --- 0.07710 0.07769 0.07800 0.08988 0.08997 Eigenvalues --- 0.10920 0.11028 0.11055 0.11058 0.11351 Eigenvalues --- 0.11493 0.12656 0.13593 0.13613 0.13849 Eigenvalues --- 0.13939 0.15586 0.15991 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16017 0.16137 0.16453 Eigenvalues --- 0.17120 0.17191 0.18267 0.18459 0.19203 Eigenvalues --- 0.19211 0.19987 0.20090 0.20332 0.21998 Eigenvalues --- 0.22001 0.22033 0.22291 0.23322 0.23697 Eigenvalues --- 0.24930 0.25000 0.25000 0.25109 0.25646 Eigenvalues --- 0.25699 0.26357 0.26409 0.26500 0.26726 Eigenvalues --- 0.27229 0.27344 0.27701 0.28119 0.29316 Eigenvalues --- 0.32230 0.34073 0.34127 0.34176 0.34210 Eigenvalues --- 0.34252 0.34300 0.34342 0.34359 0.34360 Eigenvalues --- 0.34385 0.34391 0.34427 0.34446 0.34586 Eigenvalues --- 0.34619 0.37522 0.37760 0.37989 0.38148 Eigenvalues --- 0.38413 0.39152 0.39291 0.39827 0.40132 Eigenvalues --- 0.40654 0.40909 0.41354 0.41431 0.41548 Eigenvalues --- 0.41564 0.41588 0.41634 0.43151 0.43787 Eigenvalues --- 0.43871 0.43908 0.43928 0.43949 0.44346 Eigenvalues --- 0.44664 0.45414 0.48827 0.51131 0.51163 Eigenvalues --- 0.51207 0.51255 0.51324 0.51377 0.51536 Eigenvalues --- 1.344411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.485 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.02829 -0.02829 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.18616487 RMS(Int)= 0.00590311 Iteration 2 RMS(Cart)= 0.01905156 RMS(Int)= 0.00007058 Iteration 3 RMS(Cart)= 0.00014702 RMS(Int)= 0.00005685 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005685 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64009 -0.00033 -0.00011 -0.00136 -0.00151 2.63858 R2 2.63797 -0.00009 -0.00015 -0.00126 -0.00143 2.63654 R3 2.04908 0.00156 0.00085 0.00981 0.01066 2.05974 R4 2.63471 0.00024 -0.00019 -0.00080 -0.00102 2.63369 R5 2.04868 0.00158 0.00086 0.00989 0.01075 2.05944 R6 2.63710 0.00030 -0.00014 -0.00028 -0.00041 2.63670 R7 2.04875 0.00157 0.00085 0.00984 0.01069 2.05944 R8 2.64519 0.00039 -0.00021 -0.00040 -0.00060 2.64460 R9 2.04961 0.00146 0.00085 0.00956 0.01041 2.06001 R10 2.64653 0.00087 -0.00028 0.00014 -0.00010 2.64643 R11 2.05180 0.00103 0.00087 0.00878 0.00965 2.06146 R12 2.86270 0.00164 -0.00056 0.00239 0.00183 2.86453 R13 2.69063 -0.00113 -0.00019 -0.00435 -0.00454 2.68609 R14 2.08042 0.00045 0.00013 0.00210 0.00223 2.08265 R15 2.07605 -0.00007 0.00012 0.00059 0.00070 2.07675 R16 2.86328 0.00030 -0.00048 -0.00214 -0.00262 2.86066 R17 2.70267 0.00055 -0.00003 0.00146 0.00144 2.70410 R18 2.07994 -0.00008 0.00010 0.00030 0.00040 2.08034 R19 2.06646 -0.00001 -0.00000 0.00002 0.00002 2.06648 R20 2.77226 0.00322 0.00155 0.01755 0.01910 2.79136 R21 2.19181 -0.00010 0.00005 0.00046 0.00051 2.19231 R22 2.86886 0.00319 0.00037 0.01215 0.01252 2.88139 R23 2.90419 -0.00019 -0.00013 -0.00094 -0.00108 2.90310 R24 2.70132 0.00028 -0.00000 0.00181 0.00181 2.70313 R25 2.08266 0.00002 0.00009 0.00045 0.00054 2.08319 R26 2.90654 -0.00068 -0.00016 -0.00493 -0.00513 2.90142 R27 2.70378 0.00125 -0.00004 0.00356 0.00350 2.70727 R28 2.08191 -0.00018 0.00009 -0.00010 -0.00001 2.08189 R29 2.88455 0.00065 -0.00043 -0.00048 -0.00092 2.88363 R30 2.68454 -0.00061 -0.00015 -0.00275 -0.00291 2.68163 R31 2.08287 0.00016 0.00014 0.00131 0.00145 2.08432 R32 2.88888 0.00021 -0.00031 -0.00251 -0.00285 2.88603 R33 2.68097 -0.00058 -0.00021 -0.00305 -0.00327 2.67771 R34 2.08220 0.00020 0.00013 0.00129 0.00142 2.08362 R35 2.87925 0.00017 -0.00049 -0.00255 -0.00304 2.87620 R36 2.69164 -0.00051 -0.00004 -0.00167 -0.00171 2.68993 R37 2.08221 0.00026 0.00009 0.00110 0.00119 2.08339 R38 2.88263 -0.00009 -0.00045 -0.00254 -0.00297 2.87966 R39 2.68872 -0.00049 -0.00004 -0.00167 -0.00171 2.68701 R40 2.08195 0.00027 0.00009 0.00118 0.00127 2.08321 R41 2.88792 0.00043 -0.00025 0.00094 0.00070 2.88861 R42 2.69073 -0.00102 -0.00009 -0.00328 -0.00336 2.68737 R43 2.07853 0.00025 0.00008 0.00115 0.00124 2.07977 R44 2.88508 0.00120 -0.00033 0.00510 0.00480 2.88988 R45 2.68837 -0.00135 -0.00011 -0.00416 -0.00428 2.68409 R46 2.07743 0.00027 0.00006 0.00095 0.00100 2.07843 R47 2.67543 0.00048 -0.00041 -0.00021 -0.00061 2.67481 R48 2.63415 0.00055 -0.00070 -0.00292 -0.00362 2.63054 R49 2.09186 -0.00013 0.00022 0.00077 0.00098 2.09284 R50 2.67667 0.00127 -0.00037 0.00292 0.00258 2.67925 R51 2.64051 0.00414 -0.00068 0.00728 0.00660 2.64712 R52 2.08535 -0.00080 0.00020 -0.00113 -0.00093 2.08443 R53 2.72552 0.00533 -0.00023 0.01250 0.01227 2.73779 R54 2.07202 -0.00042 -0.00012 -0.00213 -0.00226 2.06976 R55 1.83051 0.00004 -0.00016 -0.00100 -0.00116 1.82935 R56 1.83573 0.00036 -0.00009 0.00030 0.00021 1.83594 R57 1.83508 0.00050 -0.00009 0.00062 0.00053 1.83561 R58 1.83490 0.00012 -0.00011 -0.00037 -0.00049 1.83442 R59 1.83461 0.00018 -0.00011 -0.00019 -0.00030 1.83431 R60 1.83362 0.00015 -0.00013 -0.00046 -0.00059 1.83303 R61 1.83505 -0.00003 -0.00011 -0.00073 -0.00084 1.83421 A1 2.09273 -0.00005 0.00004 -0.00005 -0.00009 2.09264 A2 2.09525 -0.00005 -0.00003 -0.00038 -0.00043 2.09482 A3 2.09518 0.00010 -0.00002 0.00054 0.00050 2.09569 A4 2.09689 0.00005 0.00003 0.00023 0.00022 2.09711 A5 2.09702 -0.00008 0.00005 -0.00009 -0.00003 2.09698 A6 2.08928 0.00003 -0.00008 -0.00014 -0.00021 2.08907 A7 2.09447 0.00037 0.00004 0.00160 0.00165 2.09612 A8 2.09857 -0.00017 0.00001 -0.00056 -0.00059 2.09799 A9 2.09013 -0.00019 -0.00005 -0.00098 -0.00107 2.08906 A10 2.09739 0.00028 -0.00025 -0.00057 -0.00081 2.09658 A11 2.09354 0.00001 0.00046 0.00331 0.00375 2.09728 A12 2.09204 -0.00029 -0.00021 -0.00258 -0.00281 2.08923 A13 2.09897 -0.00022 -0.00025 -0.00242 -0.00267 2.09630 A14 2.09388 0.00010 0.00051 0.00390 0.00427 2.09815 A15 2.08968 0.00015 -0.00027 -0.00060 -0.00102 2.08867 A16 1.88467 0.00023 -0.00044 -0.00096 -0.00140 1.88328 A17 1.89527 0.00014 -0.00079 -0.00284 -0.00364 1.89163 A18 1.88741 -0.00028 -0.00038 -0.00497 -0.00536 1.88205 A19 1.94352 0.00023 0.00053 0.00745 0.00796 1.95148 A20 1.95479 -0.00018 0.00099 0.00263 0.00361 1.95840 A21 1.89652 -0.00013 0.00005 -0.00184 -0.00185 1.89467 A22 1.89346 -0.00067 -0.00035 -0.00512 -0.00548 1.88798 A23 1.91496 0.00054 -0.00009 0.00473 0.00464 1.91960 A24 1.90747 0.00010 0.00036 0.00050 0.00083 1.90830 A25 1.91496 0.00030 -0.00027 0.00253 0.00227 1.91722 A26 1.92974 -0.00018 0.00006 -0.00583 -0.00578 1.92396 A27 1.90321 -0.00008 0.00030 0.00322 0.00351 1.90672 A28 2.08570 -0.00041 0.00040 0.00177 0.00191 2.08761 A29 2.11884 -0.00102 -0.00032 -0.00488 -0.00557 2.11327 A30 2.07696 0.00147 -0.00008 0.00570 0.00525 2.08221 A31 1.96854 -0.00037 -0.00047 -0.00416 -0.00462 1.96392 A32 1.88663 -0.00005 0.00017 0.00045 0.00061 1.88724 A33 1.88125 0.00059 0.00014 0.00828 0.00840 1.88966 A34 1.90471 0.00006 0.00010 -0.00316 -0.00309 1.90162 A35 1.90171 -0.00022 -0.00013 -0.00248 -0.00260 1.89911 A36 1.92079 -0.00002 0.00020 0.00132 0.00151 1.92230 A37 1.96177 -0.00049 -0.00005 -0.00020 -0.00019 1.96158 A38 1.88544 0.00005 -0.00006 0.00208 0.00207 1.88751 A39 1.89226 0.00032 0.00030 0.00559 0.00586 1.89811 A40 1.90497 0.00021 -0.00019 -0.00370 -0.00402 1.90095 A41 1.90128 -0.00007 -0.00016 -0.00462 -0.00478 1.89651 A42 1.91794 -0.00002 0.00017 0.00102 0.00119 1.91913 A43 1.91843 -0.00001 -0.00012 -0.00450 -0.00468 1.91375 A44 1.89899 -0.00015 -0.00036 -0.00017 -0.00051 1.89848 A45 1.90149 -0.00014 0.00009 -0.00228 -0.00219 1.89930 A46 1.92764 0.00015 -0.00011 0.00241 0.00231 1.92994 A47 1.88585 0.00008 -0.00028 -0.00055 -0.00083 1.88502 A48 1.93133 0.00007 0.00080 0.00497 0.00576 1.93709 A49 1.92616 -0.00014 0.00008 -0.00991 -0.00998 1.91617 A50 1.88991 -0.00002 -0.00051 -0.00055 -0.00098 1.88893 A51 1.90038 -0.00016 0.00002 -0.00045 -0.00042 1.89996 A52 1.93007 0.00011 -0.00008 0.00385 0.00380 1.93387 A53 1.88365 0.00014 -0.00033 0.00018 -0.00014 1.88351 A54 1.93370 0.00007 0.00082 0.00673 0.00752 1.94122 A55 1.94656 0.00006 -0.00007 -0.00427 -0.00438 1.94218 A56 1.87064 -0.00034 -0.00079 -0.00471 -0.00546 1.86517 A57 1.88592 0.00003 -0.00010 -0.00016 -0.00025 1.88567 A58 1.95340 0.00019 0.00034 0.00556 0.00589 1.95929 A59 1.88761 -0.00005 -0.00016 -0.00125 -0.00143 1.88618 A60 1.91875 0.00011 0.00079 0.00481 0.00559 1.92434 A61 1.94801 0.00016 -0.00007 -0.00528 -0.00540 1.94261 A62 1.86604 -0.00054 -0.00079 -0.00541 -0.00616 1.85988 A63 1.88572 0.00017 0.00003 0.00149 0.00153 1.88724 A64 1.95307 0.00034 0.00020 0.00545 0.00564 1.95871 A65 1.88813 -0.00023 -0.00018 -0.00104 -0.00124 1.88689 A66 1.92198 0.00011 0.00084 0.00482 0.00564 1.92762 A67 1.90848 -0.00022 -0.00000 -0.00404 -0.00408 1.90440 A68 1.86752 -0.00006 -0.00081 -0.00286 -0.00364 1.86388 A69 1.90808 0.00014 -0.00003 0.00058 0.00054 1.90862 A70 1.95893 0.00023 0.00038 0.00525 0.00563 1.96455 A71 1.88163 -0.00013 -0.00047 -0.00486 -0.00535 1.87628 A72 1.93886 0.00004 0.00094 0.00581 0.00675 1.94561 A73 1.89392 0.00065 -0.00013 0.00493 0.00474 1.89867 A74 1.87318 -0.00068 -0.00047 -0.00531 -0.00580 1.86739 A75 1.90995 0.00007 -0.00012 -0.00076 -0.00084 1.90911 A76 1.95724 0.00007 0.00043 0.00511 0.00557 1.96281 A77 1.88774 -0.00035 -0.00059 -0.00877 -0.00936 1.87838 A78 1.94102 0.00026 0.00087 0.00489 0.00576 1.94678 A79 1.91776 0.00005 -0.00007 -0.00016 -0.00026 1.91750 A80 1.88372 -0.00004 -0.00071 -0.00395 -0.00465 1.87907 A81 1.91630 0.00031 0.00040 0.00580 0.00621 1.92252 A82 1.90460 -0.00019 0.00016 -0.00085 -0.00070 1.90389 A83 1.91457 -0.00007 -0.00020 -0.00223 -0.00242 1.91215 A84 1.92664 -0.00005 0.00041 0.00134 0.00176 1.92840 A85 1.92250 -0.00124 -0.00018 -0.00672 -0.00693 1.91557 A86 1.87644 -0.00147 -0.00129 -0.01624 -0.01747 1.85897 A87 1.91913 0.00048 0.00116 0.00777 0.00893 1.92806 A88 1.89934 0.00189 -0.00006 0.01138 0.01118 1.91051 A89 1.91299 0.00009 -0.00021 -0.00000 -0.00020 1.91279 A90 1.93312 0.00022 0.00057 0.00355 0.00414 1.93726 A91 1.97089 -0.00263 -0.00041 -0.02003 -0.02035 1.95053 A92 1.84550 -0.00323 -0.00013 -0.01901 -0.01901 1.82649 A93 1.88560 0.00024 0.00151 -0.00183 -0.00030 1.88530 A94 1.97534 0.00627 -0.00026 0.02441 0.02400 1.99934 A95 1.90226 -0.00045 -0.00021 0.00487 0.00433 1.90659 A96 1.88003 -0.00036 -0.00039 0.01156 0.01085 1.89088 A97 1.87762 0.00012 0.00057 0.00421 0.00478 1.88241 A98 1.84871 -0.00030 0.00014 -0.00136 -0.00122 1.84749 A99 1.85218 -0.00012 0.00013 -0.00046 -0.00033 1.85185 A100 1.86031 -0.00002 0.00040 0.00217 0.00257 1.86287 A101 1.86319 -0.00011 0.00041 0.00164 0.00205 1.86525 A102 1.86539 -0.00010 0.00041 0.00181 0.00222 1.86762 A103 1.86625 0.00031 0.00034 0.00394 0.00428 1.87053 A104 1.97638 -0.00018 -0.00081 -0.00508 -0.00591 1.97047 A105 1.96981 -0.00001 -0.00070 -0.00395 -0.00469 1.96512 A106 1.98686 0.00079 -0.00003 0.00202 0.00198 1.98885 A107 1.98747 0.01364 -0.00119 0.04432 0.04313 2.03060 A108 3.15833 -0.00005 0.00011 0.00031 0.00042 3.15875 A109 3.14156 -0.00002 0.00006 0.00018 0.00025 3.14181 D1 -0.00287 0.00009 -0.00063 0.00225 0.00162 -0.00125 D2 3.14077 0.00022 -0.00053 0.00783 0.00728 -3.13513 D3 -3.13713 -0.00027 -0.00039 -0.01489 -0.01527 3.13078 D4 0.00651 -0.00014 -0.00029 -0.00930 -0.00962 -0.00310 D5 0.00996 -0.00026 0.00034 -0.01081 -0.01047 -0.00051 D6 -3.12639 -0.00048 0.00031 -0.02252 -0.02225 3.13455 D7 -3.13897 0.00010 0.00010 0.00632 0.00643 -3.13253 D8 0.00787 -0.00012 0.00007 -0.00540 -0.00535 0.00253 D9 -0.01376 0.00033 -0.00004 0.01820 0.01813 0.00437 D10 -3.13319 0.00016 0.00056 0.01000 0.01049 -3.12270 D11 3.12579 0.00021 -0.00014 0.01264 0.01250 3.13829 D12 0.00636 0.00004 0.00046 0.00444 0.00486 0.01122 D13 -0.00044 0.00001 0.00063 -0.00102 -0.00041 -0.00086 D14 -3.10332 -0.00070 0.00118 -0.02749 -0.02639 -3.12972 D15 3.13593 0.00022 0.00066 0.01064 0.01131 -3.13595 D16 0.03305 -0.00048 0.00121 -0.01583 -0.01467 0.01837 D17 0.02314 -0.00059 0.00099 -0.02981 -0.02884 -0.00570 D18 3.10175 0.00024 0.00095 0.01873 0.01955 3.12130 D19 -3.14060 -0.00041 0.00040 -0.02155 -0.02115 3.12144 D20 -0.06199 0.00041 0.00036 0.02699 0.02723 -0.03475 D21 -0.01605 0.00042 -0.00129 0.02126 0.02000 0.00395 D22 -3.09619 -0.00030 -0.00124 -0.02574 -0.02713 -3.12331 D23 3.08692 0.00112 -0.00182 0.04776 0.04596 3.13288 D24 0.00679 0.00040 -0.00178 0.00077 -0.00117 0.00562 D25 -2.97828 0.00031 0.00218 0.03553 0.03771 -2.94057 D26 1.19744 0.00049 0.00222 0.04182 0.04406 1.24150 D27 -0.87822 0.00021 0.00182 0.03545 0.03726 -0.84096 D28 1.19530 -0.00018 0.00228 0.02877 0.03105 1.22635 D29 -0.91217 0.00000 0.00232 0.03506 0.03740 -0.87477 D30 -2.98782 -0.00028 0.00192 0.02869 0.03060 -2.95722 D31 -0.85966 0.00006 0.00289 0.03525 0.03814 -0.82153 D32 -2.96713 0.00024 0.00294 0.04154 0.04448 -2.92264 D33 1.24040 -0.00004 0.00253 0.03517 0.03768 1.27808 D34 3.10569 -0.00015 0.00057 0.00889 0.00946 3.11516 D35 -1.09826 0.00030 -0.00036 0.00921 0.00882 -1.08943 D36 1.02944 0.00016 0.00072 0.01407 0.01482 1.04426 D37 -3.05975 0.00049 -0.00007 0.06475 0.06464 -2.99512 D38 1.12068 0.00051 0.00023 0.06810 0.06838 1.18906 D39 -0.95702 0.00032 -0.00011 0.06261 0.06249 -0.89453 D40 1.13161 0.00022 0.00053 0.06197 0.06247 1.19408 D41 -0.97114 0.00023 0.00084 0.06532 0.06621 -0.90493 D42 -3.04884 0.00005 0.00050 0.05983 0.06032 -2.98852 D43 -0.95440 -0.00007 0.00001 0.05487 0.05483 -0.89957 D44 -3.05716 -0.00006 0.00031 0.05821 0.05857 -2.99859 D45 1.14833 -0.00024 -0.00003 0.05272 0.05268 1.20101 D46 3.10885 -0.00050 -0.00008 -0.02584 -0.02591 3.08294 D47 -1.08251 -0.00008 -0.00057 -0.02169 -0.02225 -1.10477 D48 1.01736 -0.00009 -0.00034 -0.01976 -0.02011 0.99724 D49 0.64231 0.00047 -0.00091 0.06718 0.06624 0.70855 D50 -1.45377 0.00204 -0.00023 0.08899 0.08890 -1.36487 D51 2.73794 -0.00122 0.00058 0.05535 0.05587 2.79381 D52 -2.56196 0.00123 -0.00094 0.11535 0.11436 -2.44759 D53 1.62515 0.00280 -0.00025 0.13717 0.13702 1.76217 D54 -0.46632 -0.00046 0.00056 0.10352 0.10399 -0.36233 D55 -3.06209 0.00018 -0.00033 -0.00947 -0.00980 -3.07188 D56 1.10828 0.00010 0.00012 -0.00956 -0.00943 1.09884 D57 -0.99876 0.00018 -0.00068 -0.01413 -0.01481 -1.01357 D58 -0.96498 -0.00008 -0.00034 -0.01377 -0.01409 -0.97907 D59 -3.07780 -0.00016 0.00011 -0.01386 -0.01373 -3.09153 D60 1.09835 -0.00007 -0.00069 -0.01843 -0.01911 1.07924 D61 1.13281 -0.00019 -0.00011 -0.01555 -0.01566 1.11715 D62 -0.98001 -0.00027 0.00034 -0.01563 -0.01529 -0.99530 D63 -3.08705 -0.00018 -0.00046 -0.02020 -0.02067 -3.10772 D64 -3.03660 -0.00032 0.00025 -0.00036 -0.00012 -3.03672 D65 1.09979 0.00012 0.00065 0.00640 0.00703 1.10683 D66 -0.98622 0.00036 0.00062 0.01059 0.01120 -0.97501 D67 -3.03883 -0.00007 0.00006 -0.02825 -0.02818 -3.06701 D68 1.12952 -0.00010 0.00044 -0.02659 -0.02616 1.10336 D69 -0.97431 -0.00008 -0.00027 -0.03413 -0.03442 -1.00873 D70 -0.94739 -0.00018 -0.00017 -0.02827 -0.02840 -0.97579 D71 -3.06222 -0.00021 0.00021 -0.02661 -0.02639 -3.08860 D72 1.11714 -0.00018 -0.00050 -0.03415 -0.03465 1.08249 D73 1.14684 -0.00012 -0.00017 -0.03201 -0.03217 1.11467 D74 -0.96799 -0.00015 0.00021 -0.03035 -0.03016 -0.99815 D75 -3.07182 -0.00013 -0.00050 -0.03789 -0.03841 -3.11024 D76 -3.05613 0.00036 0.00057 0.01835 0.01890 -3.03723 D77 1.08912 0.00080 0.00078 0.01955 0.02029 1.10941 D78 -0.99481 0.00077 0.00099 0.02685 0.02785 -0.96696 D79 0.90803 0.00008 -0.00020 0.01611 0.01589 0.92392 D80 3.05170 0.00012 -0.00036 0.01720 0.01685 3.06855 D81 -1.16440 0.00009 0.00010 0.02025 0.02035 -1.14404 D82 3.00356 -0.00002 -0.00081 0.01454 0.01371 3.01727 D83 -1.13596 0.00002 -0.00097 0.01564 0.01467 -1.12129 D84 0.93112 -0.00001 -0.00051 0.01869 0.01818 0.94930 D85 -1.16493 0.00020 -0.00008 0.02176 0.02167 -1.14327 D86 0.97873 0.00025 -0.00023 0.02285 0.02263 1.00136 D87 3.04582 0.00021 0.00022 0.02590 0.02613 3.07195 D88 3.05509 -0.00056 -0.00406 -0.07475 -0.07883 2.97626 D89 0.94792 -0.00054 -0.00360 -0.07058 -0.07415 0.87377 D90 -1.13952 -0.00078 -0.00369 -0.07465 -0.07835 -1.21787 D91 0.90077 -0.00010 -0.00032 0.02126 0.02088 0.92165 D92 3.04186 0.00006 -0.00066 0.02117 0.02050 3.06235 D93 -1.17302 -0.00001 -0.00008 0.02471 0.02461 -1.14841 D94 2.99152 -0.00015 -0.00096 0.01667 0.01565 3.00717 D95 -1.15058 0.00001 -0.00130 0.01657 0.01527 -1.13531 D96 0.91773 -0.00007 -0.00072 0.02011 0.01938 0.93711 D97 -1.17397 0.00009 -0.00020 0.02739 0.02715 -1.14682 D98 0.96712 0.00024 -0.00054 0.02729 0.02677 0.99388 D99 3.03542 0.00017 0.00003 0.03083 0.03088 3.06631 D100 3.10905 -0.00068 -0.00430 -0.08707 -0.09143 3.01763 D101 0.99665 -0.00056 -0.00402 -0.07688 -0.08083 0.91582 D102 -1.09117 -0.00085 -0.00409 -0.08398 -0.08808 -1.17925 D103 -0.91134 -0.00001 -0.00004 -0.01172 -0.01174 -0.92308 D104 -3.03697 -0.00013 0.00000 -0.01400 -0.01399 -3.05096 D105 1.14495 -0.00022 -0.00063 -0.01961 -0.02024 1.12470 D106 -3.00693 0.00025 0.00078 -0.00656 -0.00576 -3.01268 D107 1.15063 0.00013 0.00083 -0.00884 -0.00801 1.14262 D108 -0.95064 0.00004 0.00019 -0.01445 -0.01426 -0.96490 D109 1.16008 0.00003 -0.00030 -0.01522 -0.01550 1.14457 D110 -0.96555 -0.00009 -0.00026 -0.01749 -0.01776 -0.98330 D111 -3.06682 -0.00018 -0.00089 -0.02311 -0.02401 -3.09082 D112 3.11143 0.00031 0.00198 0.03845 0.04044 -3.13132 D113 -1.03233 0.00027 0.00157 0.03342 0.03495 -0.99739 D114 1.06576 0.00040 0.00210 0.03873 0.04086 1.10662 D115 -0.91723 -0.00023 0.00005 -0.00914 -0.00907 -0.92630 D116 -3.03583 -0.00029 -0.00011 -0.01498 -0.01506 -3.05090 D117 1.13908 -0.00024 -0.00081 -0.01727 -0.01807 1.12101 D118 -3.00772 0.00012 0.00098 -0.00233 -0.00133 -3.00906 D119 1.15686 0.00006 0.00081 -0.00816 -0.00733 1.14953 D120 -0.95141 0.00011 0.00012 -0.01045 -0.01034 -0.96175 D121 1.15512 -0.00008 -0.00007 -0.01109 -0.01115 1.14397 D122 -0.96348 -0.00014 -0.00023 -0.01692 -0.01715 -0.98063 D123 -3.07175 -0.00008 -0.00093 -0.01922 -0.02015 -3.09191 D124 3.09175 0.00042 0.00267 0.05330 0.05598 -3.13546 D125 -1.05351 0.00046 0.00217 0.04647 0.04861 -1.00490 D126 1.04721 0.00047 0.00263 0.05204 0.05469 1.10190 D127 0.98760 0.00016 0.00075 0.00715 0.00790 0.99550 D128 3.06267 -0.00007 0.00046 0.00370 0.00418 3.06684 D129 -1.11962 0.00002 0.00078 0.00633 0.00711 -1.11251 D130 3.05718 0.00009 -0.00003 0.00420 0.00417 3.06134 D131 -1.15094 -0.00014 -0.00031 0.00075 0.00044 -1.15050 D132 0.94996 -0.00005 -0.00000 0.00338 0.00337 0.95334 D133 -1.08520 0.00020 0.00106 0.01152 0.01257 -1.07263 D134 0.98987 -0.00003 0.00078 0.00807 0.00884 0.99871 D135 3.09077 0.00006 0.00109 0.01070 0.01178 3.10254 D136 3.13557 -0.00017 -0.00104 -0.01289 -0.01394 3.12163 D137 1.04199 0.00000 -0.00073 -0.00915 -0.00985 1.03214 D138 -1.06611 -0.00002 -0.00102 -0.01065 -0.01170 -1.07781 D139 1.01219 -0.00013 0.00093 -0.00523 -0.00432 1.00787 D140 3.07931 0.00059 -0.00005 -0.00485 -0.00484 3.07447 D141 -1.09790 0.00024 0.00056 -0.00592 -0.00534 -1.10323 D142 3.07831 -0.00051 0.00052 -0.00555 -0.00505 3.07326 D143 -1.13776 0.00021 -0.00046 -0.00518 -0.00557 -1.14333 D144 0.96822 -0.00014 0.00016 -0.00624 -0.00607 0.96215 D145 -1.05821 -0.00038 0.00149 -0.00215 -0.00069 -1.05890 D146 1.00891 0.00034 0.00051 -0.00177 -0.00121 1.00770 D147 3.11489 -0.00001 0.00112 -0.00284 -0.00171 3.11318 D148 3.13488 0.00030 0.00044 0.01479 0.01520 -3.13310 D149 1.05653 -0.00011 0.00065 0.00915 0.00985 1.06638 D150 -1.05978 0.00011 0.00051 0.01338 0.01388 -1.04590 D151 -1.11735 -0.00017 -0.00075 -0.00334 -0.00408 -1.12143 D152 3.10364 -0.00003 0.00006 0.00206 0.00212 3.10576 D153 0.99091 0.00020 -0.00042 0.00232 0.00190 0.99281 D154 2.98780 0.00021 -0.00220 -0.00348 -0.00568 2.98212 D155 -1.21195 0.00013 -0.00261 -0.00645 -0.00907 -1.22102 D156 0.89340 -0.00011 -0.00250 -0.00891 -0.01141 0.88199 D157 -1.13696 0.00020 -0.00124 0.00399 0.00281 -1.13415 D158 3.09323 0.00157 0.00050 0.02079 0.02138 3.11461 D159 0.97680 0.00006 -0.00004 0.00934 0.00934 0.98615 D160 -3.05313 -0.00002 0.00200 -0.02464 -0.02260 -3.07573 D161 -0.97114 -0.00128 0.00098 -0.03558 -0.03467 -1.00582 D162 1.13292 0.00018 0.00103 -0.02609 -0.02503 1.10789 D163 3.06873 -0.00064 0.00076 -0.05984 -0.05908 3.00966 D164 -1.04821 -0.00228 -0.00003 -0.08310 -0.08331 -1.13152 D165 1.05593 0.00083 -0.00073 -0.05384 -0.05439 1.00155 Item Value Threshold Converged? Maximum Force 0.013642 0.002500 NO RMS Force 0.001084 0.001667 YES Maximum Displacement 1.092965 0.010000 NO RMS Displacement 0.198348 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.201826 -3.480125 2.637687 2 6 0 4.387510 -3.289716 1.925308 3 6 0 2.000116 -2.981315 2.134040 4 6 0 4.372914 -2.604055 0.712038 5 6 0 1.982123 -2.292568 0.920734 6 6 0 -5.639929 1.407684 0.872047 7 6 0 -0.823479 1.554699 -0.453338 8 6 0 4.018291 -1.925116 -2.124451 9 6 0 3.170258 -2.098882 0.205177 10 6 0 -4.814264 0.482236 0.000490 11 6 0 0.585803 1.733944 0.069509 12 6 0 -5.181430 -0.996231 0.199009 13 6 0 1.061894 3.190884 -0.019948 14 6 0 -4.248119 -1.872675 -0.631230 15 6 0 2.520792 3.286135 0.421579 16 6 0 -2.788268 -1.553013 -0.342785 17 6 0 3.395900 2.299768 -0.342218 18 6 0 -2.561354 -0.051146 -0.514507 19 6 0 2.788009 0.902178 -0.216365 20 6 0 3.133193 -1.322774 -1.106766 21 7 0 4.703849 -2.415502 -2.921581 22 8 0 -5.420500 2.739325 0.425942 23 8 0 -6.530357 -1.189009 -0.197173 24 8 0 0.231328 3.980539 0.813382 25 8 0 -4.573883 -3.224977 -0.328964 26 8 0 2.920647 4.634409 0.211605 27 8 0 -2.011438 -2.329021 -1.246500 28 8 0 4.697792 2.377927 0.220271 29 8 0 -3.435944 0.667670 0.335136 30 8 0 1.459792 0.910902 -0.712262 31 8 0 -1.246007 0.221712 -0.149635 32 8 0 3.575120 0.053192 -1.004971 33 1 0 3.214123 -4.025438 3.581354 34 1 0 5.327517 -3.682850 2.311974 35 1 0 1.070739 -3.132769 2.682681 36 1 0 5.295625 -2.470616 0.147111 37 1 0 1.045387 -1.892133 0.530617 38 1 0 -5.326610 1.269912 1.919642 39 1 0 -6.692838 1.106778 0.779452 40 1 0 -0.843893 1.714304 -1.542384 41 1 0 -1.483934 2.280129 0.029742 42 1 0 -4.988701 0.753360 -1.053693 43 1 0 0.615126 1.417639 1.124409 44 1 0 -5.040300 -1.258439 1.261026 45 1 0 1.003103 3.521211 -1.070266 46 1 0 -4.440180 -1.662694 -1.696356 47 1 0 2.572287 3.031621 1.492949 48 1 0 -2.559659 -1.804759 0.703927 49 1 0 3.400360 2.566091 -1.409337 50 1 0 -2.740947 0.244010 -1.566718 51 1 0 2.787412 0.575216 0.837092 52 1 0 2.111192 -1.328258 -1.500593 53 1 0 -5.966563 3.327458 0.967272 54 1 0 -6.670960 -2.150312 -0.201313 55 1 0 0.626249 4.867931 0.824234 56 1 0 -3.972872 -3.780630 -0.850841 57 1 0 3.849600 4.698687 0.485693 58 1 0 -1.080785 -2.113877 -1.077696 59 1 0 5.259456 1.756117 -0.269620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1655723 0.0770530 0.0591885 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3468.7438290819 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.47307814 A.U. after 14 cycles Convg = 0.8878D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011736993 RMS 0.000990911 Step number 5 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.04D-01 RLast= 4.67D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00232 0.00244 0.00483 0.00487 0.00529 Eigenvalues --- 0.00533 0.00757 0.01025 0.01074 0.01111 Eigenvalues --- 0.01150 0.01185 0.01313 0.01318 0.01333 Eigenvalues --- 0.01339 0.01344 0.01347 0.01349 0.01352 Eigenvalues --- 0.01493 0.01885 0.01923 0.01961 0.01972 Eigenvalues --- 0.01998 0.02009 0.02012 0.02017 0.02827 Eigenvalues --- 0.02840 0.03109 0.03120 0.04380 0.04382 Eigenvalues --- 0.04680 0.04733 0.04749 0.04821 0.04836 Eigenvalues --- 0.04843 0.05186 0.05193 0.05254 0.05324 Eigenvalues --- 0.05496 0.05623 0.05784 0.05813 0.05911 Eigenvalues --- 0.06097 0.06218 0.06343 0.06494 0.06576 Eigenvalues --- 0.06719 0.06725 0.07006 0.07019 0.07143 Eigenvalues --- 0.07789 0.07798 0.07848 0.08953 0.09006 Eigenvalues --- 0.10896 0.10951 0.10982 0.11043 0.11298 Eigenvalues --- 0.11492 0.12857 0.13580 0.13593 0.13826 Eigenvalues --- 0.13906 0.15905 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16017 0.16281 0.16400 Eigenvalues --- 0.17070 0.17158 0.18359 0.18425 0.19160 Eigenvalues --- 0.19186 0.19992 0.20148 0.20410 0.22000 Eigenvalues --- 0.22004 0.22028 0.22315 0.23450 0.23772 Eigenvalues --- 0.24984 0.25000 0.25002 0.25116 0.25658 Eigenvalues --- 0.25697 0.26380 0.26454 0.26595 0.26790 Eigenvalues --- 0.27297 0.27629 0.28093 0.28645 0.31891 Eigenvalues --- 0.34057 0.34094 0.34146 0.34198 0.34247 Eigenvalues --- 0.34261 0.34300 0.34342 0.34358 0.34363 Eigenvalues --- 0.34390 0.34391 0.34440 0.34551 0.34611 Eigenvalues --- 0.34642 0.37582 0.37781 0.37949 0.38200 Eigenvalues --- 0.38910 0.39188 0.39815 0.39959 0.40170 Eigenvalues --- 0.40827 0.41342 0.41430 0.41543 0.41559 Eigenvalues --- 0.41587 0.41626 0.43097 0.43760 0.43869 Eigenvalues --- 0.43907 0.43920 0.43941 0.44304 0.44614 Eigenvalues --- 0.45018 0.46725 0.48879 0.51131 0.51165 Eigenvalues --- 0.51206 0.51258 0.51324 0.51375 0.51505 Eigenvalues --- 1.344451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.959 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.62941 0.37059 Cosine: 0.959 > 0.500 Length: 1.042 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.11543844 RMS(Int)= 0.00139478 Iteration 2 RMS(Cart)= 0.00422112 RMS(Int)= 0.00001416 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00001411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63858 0.00077 0.00056 0.00055 0.00112 2.63970 R2 2.63654 0.00025 0.00053 0.00007 0.00060 2.63715 R3 2.05974 -0.00237 -0.00395 -0.00044 -0.00439 2.05535 R4 2.63369 0.00014 0.00038 0.00018 0.00057 2.63426 R5 2.05944 -0.00231 -0.00398 -0.00035 -0.00433 2.05510 R6 2.63670 0.00015 0.00015 0.00027 0.00042 2.63711 R7 2.05944 -0.00229 -0.00396 -0.00034 -0.00430 2.05514 R8 2.64460 0.00062 0.00022 0.00094 0.00116 2.64575 R9 2.06001 -0.00237 -0.00386 -0.00053 -0.00439 2.05563 R10 2.64643 -0.00039 0.00004 0.00002 0.00005 2.64648 R11 2.06146 -0.00200 -0.00358 -0.00048 -0.00406 2.05740 R12 2.86453 0.00142 -0.00068 0.00508 0.00440 2.86893 R13 2.68609 -0.00015 0.00168 -0.00144 0.00024 2.68633 R14 2.08265 -0.00032 -0.00083 0.00024 -0.00059 2.08206 R15 2.07675 -0.00017 -0.00026 -0.00025 -0.00051 2.07625 R16 2.86066 0.00077 0.00097 0.00150 0.00247 2.86313 R17 2.70410 0.00091 -0.00053 0.00174 0.00120 2.70531 R18 2.08034 -0.00043 -0.00015 -0.00075 -0.00090 2.07945 R19 2.06648 -0.00002 -0.00001 -0.00004 -0.00005 2.06643 R20 2.79136 -0.00195 -0.00708 0.00224 -0.00484 2.78652 R21 2.19231 -0.00068 -0.00019 -0.00022 -0.00041 2.19190 R22 2.88139 -0.00269 -0.00464 -0.00020 -0.00484 2.87655 R23 2.90310 0.00078 0.00040 0.00022 0.00062 2.90373 R24 2.70313 0.00057 -0.00067 0.00134 0.00066 2.70379 R25 2.08319 -0.00038 -0.00020 -0.00052 -0.00072 2.08248 R26 2.90142 0.00158 0.00190 0.00164 0.00356 2.90497 R27 2.70727 0.00054 -0.00130 0.00215 0.00086 2.70813 R28 2.08189 -0.00036 0.00000 -0.00077 -0.00077 2.08113 R29 2.88363 0.00122 0.00034 0.00216 0.00250 2.88613 R30 2.68163 -0.00003 0.00108 -0.00079 0.00029 2.68192 R31 2.08432 -0.00020 -0.00054 0.00003 -0.00051 2.08381 R32 2.88603 0.00145 0.00106 0.00255 0.00362 2.88964 R33 2.67771 -0.00002 0.00121 -0.00082 0.00039 2.67809 R34 2.08362 -0.00016 -0.00053 0.00014 -0.00038 2.08324 R35 2.87620 0.00110 0.00113 0.00144 0.00257 2.87877 R36 2.68993 -0.00010 0.00063 -0.00075 -0.00011 2.68982 R37 2.08339 0.00003 -0.00044 0.00058 0.00014 2.08354 R38 2.87966 0.00077 0.00110 0.00059 0.00169 2.88135 R39 2.68701 -0.00029 0.00063 -0.00105 -0.00041 2.68660 R40 2.08321 0.00008 -0.00047 0.00068 0.00021 2.08342 R41 2.88861 0.00040 -0.00026 0.00151 0.00125 2.88986 R42 2.68737 -0.00013 0.00125 -0.00139 -0.00015 2.68722 R43 2.07977 -0.00011 -0.00046 0.00028 -0.00018 2.07959 R44 2.88988 0.00042 -0.00178 0.00247 0.00068 2.89056 R45 2.68409 -0.00023 0.00158 -0.00190 -0.00032 2.68377 R46 2.07843 -0.00005 -0.00037 0.00043 0.00006 2.07849 R47 2.67481 0.00132 0.00023 0.00267 0.00290 2.67771 R48 2.63054 0.00182 0.00134 0.00258 0.00392 2.63446 R49 2.09284 -0.00035 -0.00036 -0.00062 -0.00099 2.09185 R50 2.67925 -0.00051 -0.00096 0.00038 -0.00059 2.67866 R51 2.64712 -0.00149 -0.00245 0.00148 -0.00096 2.64615 R52 2.08443 0.00001 0.00034 -0.00088 -0.00053 2.08389 R53 2.73779 -0.00553 -0.00455 -0.00265 -0.00719 2.73059 R54 2.06976 0.00020 0.00084 -0.00003 0.00081 2.07057 R55 1.82935 0.00061 0.00043 0.00055 0.00098 1.83033 R56 1.83594 0.00060 -0.00008 0.00087 0.00080 1.83674 R57 1.83561 0.00061 -0.00020 0.00100 0.00081 1.83642 R58 1.83442 0.00048 0.00018 0.00049 0.00067 1.83509 R59 1.83431 0.00060 0.00011 0.00069 0.00080 1.83511 R60 1.83303 0.00045 0.00022 0.00048 0.00070 1.83373 R61 1.83421 0.00036 0.00031 0.00024 0.00055 1.83476 A1 2.09264 0.00022 0.00003 0.00044 0.00049 2.09313 A2 2.09482 -0.00003 0.00016 -0.00014 0.00003 2.09484 A3 2.09569 -0.00019 -0.00019 -0.00030 -0.00048 2.09520 A4 2.09711 -0.00016 -0.00008 -0.00026 -0.00033 2.09678 A5 2.09698 -0.00000 0.00001 -0.00021 -0.00020 2.09678 A6 2.08907 0.00016 0.00008 0.00047 0.00054 2.08961 A7 2.09612 -0.00047 -0.00061 -0.00057 -0.00119 2.09493 A8 2.09799 0.00010 0.00022 -0.00012 0.00011 2.09809 A9 2.08906 0.00037 0.00040 0.00069 0.00110 2.09016 A10 2.09658 -0.00008 0.00030 0.00019 0.00049 2.09707 A11 2.09728 -0.00012 -0.00139 0.00003 -0.00136 2.09593 A12 2.08923 0.00020 0.00104 -0.00021 0.00084 2.09007 A13 2.09630 0.00056 0.00099 0.00076 0.00177 2.09806 A14 2.09815 -0.00040 -0.00158 -0.00047 -0.00200 2.09615 A15 2.08867 -0.00017 0.00038 -0.00020 0.00023 2.08890 A16 1.88328 0.00099 0.00052 0.00274 0.00326 1.88653 A17 1.89163 0.00009 0.00135 0.00217 0.00352 1.89515 A18 1.88205 0.00038 0.00199 -0.00013 0.00186 1.88391 A19 1.95148 -0.00055 -0.00295 0.00128 -0.00169 1.94979 A20 1.95840 -0.00077 -0.00134 -0.00379 -0.00513 1.95327 A21 1.89467 -0.00007 0.00069 -0.00207 -0.00138 1.89329 A22 1.88798 0.00091 0.00203 0.00014 0.00218 1.89015 A23 1.91960 -0.00033 -0.00172 0.00075 -0.00097 1.91863 A24 1.90830 -0.00030 -0.00031 -0.00049 -0.00080 1.90751 A25 1.91722 -0.00048 -0.00084 -0.00099 -0.00184 1.91539 A26 1.92396 0.00012 0.00214 0.00054 0.00268 1.92664 A27 1.90672 0.00008 -0.00130 0.00007 -0.00123 1.90549 A28 2.08761 -0.00007 -0.00071 -0.00056 -0.00122 2.08639 A29 2.11327 0.00121 0.00206 0.00065 0.00279 2.11607 A30 2.08221 -0.00115 -0.00195 -0.00012 -0.00199 2.08022 A31 1.96392 0.00050 0.00171 0.00033 0.00204 1.96596 A32 1.88724 -0.00002 -0.00023 -0.00083 -0.00105 1.88619 A33 1.88966 -0.00023 -0.00311 0.00363 0.00052 1.89017 A34 1.90162 -0.00022 0.00114 -0.00274 -0.00159 1.90003 A35 1.89911 0.00004 0.00096 -0.00004 0.00092 1.90003 A36 1.92230 -0.00007 -0.00056 -0.00033 -0.00088 1.92141 A37 1.96158 0.00055 0.00007 0.00181 0.00186 1.96344 A38 1.88751 -0.00018 -0.00077 0.00026 -0.00052 1.88698 A39 1.89811 -0.00037 -0.00217 -0.00013 -0.00229 1.89582 A40 1.90095 0.00004 0.00149 -0.00079 0.00075 1.90170 A41 1.89651 0.00012 0.00177 0.00097 0.00274 1.89924 A42 1.91913 -0.00018 -0.00044 -0.00223 -0.00267 1.91646 A43 1.91375 0.00003 0.00174 -0.00253 -0.00079 1.91296 A44 1.89848 0.00046 0.00019 0.00264 0.00283 1.90131 A45 1.89930 -0.00018 0.00081 -0.00274 -0.00193 1.89737 A46 1.92994 -0.00022 -0.00085 0.00090 0.00005 1.92999 A47 1.88502 0.00020 0.00031 0.00202 0.00234 1.88735 A48 1.93709 -0.00030 -0.00213 -0.00043 -0.00256 1.93452 A49 1.91617 -0.00009 0.00370 -0.00278 0.00096 1.91714 A50 1.88893 0.00075 0.00036 0.00389 0.00423 1.89316 A51 1.89996 -0.00021 0.00016 -0.00251 -0.00235 1.89761 A52 1.93387 -0.00037 -0.00141 0.00046 -0.00096 1.93291 A53 1.88351 0.00027 0.00005 0.00146 0.00151 1.88502 A54 1.94122 -0.00037 -0.00279 -0.00067 -0.00345 1.93777 A55 1.94218 -0.00010 0.00162 -0.00185 -0.00021 1.94196 A56 1.86517 0.00067 0.00202 0.00158 0.00360 1.86877 A57 1.88567 -0.00006 0.00009 0.00007 0.00016 1.88584 A58 1.95929 -0.00044 -0.00218 0.00053 -0.00165 1.95764 A59 1.88618 0.00031 0.00053 0.00055 0.00109 1.88727 A60 1.92434 -0.00039 -0.00207 -0.00093 -0.00300 1.92134 A61 1.94261 -0.00020 0.00200 -0.00145 0.00058 1.94319 A62 1.85988 0.00106 0.00228 0.00329 0.00556 1.86544 A63 1.88724 -0.00012 -0.00057 0.00060 0.00004 1.88728 A64 1.95871 -0.00070 -0.00209 -0.00078 -0.00288 1.95583 A65 1.88689 0.00041 0.00046 -0.00008 0.00038 1.88728 A66 1.92762 -0.00044 -0.00209 -0.00156 -0.00365 1.92397 A67 1.90440 0.00030 0.00151 -0.00047 0.00105 1.90544 A68 1.86388 0.00077 0.00135 0.00239 0.00374 1.86762 A69 1.90862 -0.00014 -0.00020 0.00207 0.00188 1.91050 A70 1.96455 -0.00086 -0.00208 -0.00235 -0.00444 1.96012 A71 1.87628 0.00012 0.00198 -0.00132 0.00066 1.87693 A72 1.94561 -0.00018 -0.00250 -0.00019 -0.00269 1.94291 A73 1.89867 -0.00032 -0.00176 -0.00148 -0.00322 1.89545 A74 1.86739 0.00054 0.00215 0.00020 0.00234 1.86973 A75 1.90911 0.00008 0.00031 0.00162 0.00192 1.91103 A76 1.96281 -0.00008 -0.00207 0.00101 -0.00107 1.96175 A77 1.87838 0.00008 0.00347 -0.00155 0.00192 1.88029 A78 1.94678 -0.00031 -0.00213 0.00023 -0.00190 1.94488 A79 1.91750 -0.00033 0.00010 0.00016 0.00025 1.91775 A80 1.87907 0.00019 0.00172 -0.00102 0.00071 1.87978 A81 1.92252 -0.00030 -0.00230 -0.00015 -0.00245 1.92007 A82 1.90389 0.00034 0.00026 0.00023 0.00049 1.90438 A83 1.91215 0.00014 0.00090 0.00050 0.00140 1.91355 A84 1.92840 -0.00004 -0.00065 0.00026 -0.00040 1.92800 A85 1.91557 0.00105 0.00257 0.00049 0.00307 1.91864 A86 1.85897 0.00246 0.00647 0.00335 0.00982 1.86879 A87 1.92806 -0.00032 -0.00331 0.00331 0.00000 1.92807 A88 1.91051 -0.00230 -0.00414 -0.00390 -0.00802 1.90249 A89 1.91279 0.00001 0.00007 -0.00017 -0.00012 1.91267 A90 1.93726 -0.00084 -0.00154 -0.00305 -0.00461 1.93265 A91 1.95053 0.00251 0.00754 0.00091 0.00843 1.95896 A92 1.82649 0.00222 0.00705 -0.00158 0.00544 1.83193 A93 1.88530 -0.00074 0.00011 -0.00126 -0.00116 1.88414 A94 1.99934 -0.00526 -0.00889 -0.00113 -0.00998 1.98936 A95 1.90659 0.00074 -0.00161 0.00140 -0.00012 1.90646 A96 1.89088 0.00069 -0.00402 0.00154 -0.00240 1.88848 A97 1.88241 -0.00031 -0.00177 -0.00052 -0.00229 1.88011 A98 1.84749 -0.00005 0.00045 -0.00082 -0.00037 1.84712 A99 1.85185 -0.00013 0.00012 -0.00069 -0.00057 1.85128 A100 1.86287 -0.00032 -0.00095 -0.00100 -0.00195 1.86093 A101 1.86525 -0.00031 -0.00076 -0.00114 -0.00190 1.86335 A102 1.86762 -0.00044 -0.00082 -0.00186 -0.00269 1.86493 A103 1.87053 -0.00032 -0.00159 -0.00002 -0.00161 1.86893 A104 1.97047 0.00070 0.00219 0.00273 0.00492 1.97539 A105 1.96512 -0.00019 0.00174 -0.00182 -0.00007 1.96505 A106 1.98885 0.00018 -0.00074 0.00137 0.00063 1.98948 A107 2.03060 -0.01174 -0.01598 -0.00473 -0.02072 2.00988 A108 3.15875 -0.00015 -0.00016 -0.00031 -0.00046 3.15829 A109 3.14181 -0.00025 -0.00009 -0.00059 -0.00068 3.14112 D1 -0.00125 -0.00004 -0.00060 0.00028 -0.00032 -0.00157 D2 -3.13513 -0.00014 -0.00270 0.00072 -0.00197 -3.13711 D3 3.13078 0.00021 0.00566 -0.00054 0.00512 3.13591 D4 -0.00310 0.00011 0.00356 -0.00009 0.00347 0.00037 D5 -0.00051 0.00015 0.00388 -0.00155 0.00233 0.00182 D6 3.13455 0.00031 0.00824 -0.00197 0.00629 3.14084 D7 -3.13253 -0.00010 -0.00238 -0.00074 -0.00312 -3.13566 D8 0.00253 0.00006 0.00198 -0.00115 0.00083 0.00336 D9 0.00437 -0.00025 -0.00672 0.00020 -0.00652 -0.00215 D10 -3.12270 -0.00016 -0.00389 -0.00031 -0.00418 -3.12688 D11 3.13829 -0.00015 -0.00463 -0.00024 -0.00488 3.13341 D12 0.01122 -0.00006 -0.00180 -0.00075 -0.00254 0.00868 D13 -0.00086 0.00003 0.00015 0.00235 0.00250 0.00164 D14 -3.12972 0.00034 0.00978 -0.00654 0.00326 -3.12646 D15 -3.13595 -0.00013 -0.00419 0.00276 -0.00143 -3.13738 D16 0.01837 0.00017 0.00544 -0.00613 -0.00067 0.01770 D17 -0.00570 0.00043 0.01069 0.00059 0.01128 0.00558 D18 3.12130 -0.00024 -0.00724 -0.00157 -0.00878 3.11252 D19 3.12144 0.00034 0.00784 0.00110 0.00893 3.13037 D20 -0.03475 -0.00033 -0.01009 -0.00106 -0.01113 -0.04588 D21 0.00395 -0.00032 -0.00741 -0.00186 -0.00928 -0.00533 D22 -3.12331 0.00031 0.01005 0.00025 0.01033 -3.11298 D23 3.13288 -0.00062 -0.01703 0.00698 -0.01005 3.12283 D24 0.00562 0.00001 0.00043 0.00909 0.00956 0.01518 D25 -2.94057 -0.00008 -0.01397 0.01074 -0.00323 -2.94380 D26 1.24150 -0.00010 -0.01633 0.01451 -0.00181 1.23969 D27 -0.84096 0.00013 -0.01381 0.01334 -0.00046 -0.84142 D28 1.22635 -0.00005 -0.01151 0.00634 -0.00517 1.22118 D29 -0.87477 -0.00007 -0.01386 0.01012 -0.00375 -0.87852 D30 -2.95722 0.00016 -0.01134 0.00895 -0.00239 -2.95962 D31 -0.82153 -0.00022 -0.01413 0.00770 -0.00644 -0.82796 D32 -2.92264 -0.00024 -0.01648 0.01147 -0.00502 -2.92766 D33 1.27808 -0.00001 -0.01396 0.01030 -0.00366 1.27442 D34 3.11516 0.00020 -0.00351 0.00703 0.00352 3.11868 D35 -1.08943 0.00061 -0.00327 0.01220 0.00893 -1.08051 D36 1.04426 -0.00045 -0.00549 0.00767 0.00218 1.04643 D37 -2.99512 -0.00047 -0.02395 -0.02687 -0.05080 -3.04592 D38 1.18906 -0.00074 -0.02534 -0.02718 -0.05254 1.13652 D39 -0.89453 -0.00021 -0.02316 -0.02459 -0.04774 -0.94228 D40 1.19408 -0.00025 -0.02315 -0.02618 -0.04932 1.14476 D41 -0.90493 -0.00052 -0.02454 -0.02650 -0.05105 -0.95598 D42 -2.98852 0.00001 -0.02235 -0.02391 -0.04626 -3.03478 D43 -0.89957 0.00004 -0.02032 -0.02642 -0.04673 -0.94630 D44 -2.99859 -0.00023 -0.02171 -0.02674 -0.04846 -3.04704 D45 1.20101 0.00030 -0.01952 -0.02414 -0.04367 1.15734 D46 3.08294 -0.00008 0.00960 -0.02166 -0.01207 3.07088 D47 -1.10477 -0.00021 0.00825 -0.02125 -0.01301 -1.11777 D48 0.99724 -0.00034 0.00745 -0.02146 -0.01401 0.98324 D49 0.70855 0.00007 -0.02455 0.03272 0.00818 0.71673 D50 -1.36487 -0.00097 -0.03294 0.03490 0.00193 -1.36294 D51 2.79381 0.00122 -0.02070 0.03264 0.01196 2.80577 D52 -2.44759 -0.00058 -0.04238 0.03057 -0.01181 -2.45940 D53 1.76217 -0.00162 -0.05078 0.03275 -0.01806 1.74411 D54 -0.36233 0.00056 -0.03854 0.03048 -0.00803 -0.37036 D55 -3.07188 0.00001 0.00363 -0.00471 -0.00108 -3.07297 D56 1.09884 -0.00003 0.00350 -0.00592 -0.00242 1.09643 D57 -1.01357 0.00017 0.00549 -0.00533 0.00016 -1.01341 D58 -0.97907 0.00015 0.00522 -0.00740 -0.00218 -0.98125 D59 -3.09153 0.00011 0.00509 -0.00860 -0.00352 -3.09504 D60 1.07924 0.00031 0.00708 -0.00802 -0.00094 1.07830 D61 1.11715 -0.00005 0.00580 -0.00945 -0.00365 1.11350 D62 -0.99530 -0.00008 0.00567 -0.01065 -0.00499 -1.00029 D63 -3.10772 0.00011 0.00766 -0.01007 -0.00241 -3.11013 D64 -3.03672 0.00033 0.00004 -0.00086 -0.00082 -3.03754 D65 1.10683 -0.00013 -0.00261 0.00091 -0.00170 1.10513 D66 -0.97501 0.00000 -0.00415 0.00284 -0.00132 -0.97633 D67 -3.06701 -0.00006 0.01044 -0.00680 0.00364 -3.06337 D68 1.10336 -0.00002 0.00969 -0.00810 0.00160 1.10496 D69 -1.00873 0.00010 0.01275 -0.00812 0.00464 -1.00409 D70 -0.97579 0.00009 0.01053 -0.00586 0.00466 -0.97113 D71 -3.08860 0.00013 0.00978 -0.00716 0.00262 -3.08599 D72 1.08249 0.00025 0.01284 -0.00718 0.00566 1.08815 D73 1.11467 -0.00003 0.01192 -0.00844 0.00348 1.11815 D74 -0.99815 0.00001 0.01118 -0.00974 0.00144 -0.99671 D75 -3.11024 0.00013 0.01424 -0.00976 0.00448 -3.10576 D76 -3.03723 0.00006 -0.00701 0.00466 -0.00234 -3.03957 D77 1.10941 -0.00052 -0.00752 0.00277 -0.00474 1.10468 D78 -0.96696 -0.00059 -0.01032 0.00339 -0.00694 -0.97389 D79 0.92392 0.00008 -0.00589 0.01047 0.00459 0.92851 D80 3.06855 -0.00009 -0.00624 0.01103 0.00479 3.07334 D81 -1.14404 -0.00021 -0.00754 0.01082 0.00328 -1.14076 D82 3.01727 0.00053 -0.00508 0.01269 0.00762 3.02489 D83 -1.12129 0.00037 -0.00544 0.01326 0.00782 -1.11347 D84 0.94930 0.00024 -0.00674 0.01305 0.00631 0.95562 D85 -1.14327 0.00016 -0.00803 0.01402 0.00599 -1.13728 D86 1.00136 -0.00001 -0.00839 0.01458 0.00619 1.00755 D87 3.07195 -0.00013 -0.00968 0.01437 0.00469 3.07664 D88 2.97626 -0.00012 0.02921 -0.03386 -0.00464 2.97161 D89 0.87377 -0.00031 0.02748 -0.03298 -0.00550 0.86826 D90 -1.21787 -0.00022 0.02903 -0.03583 -0.00679 -1.22466 D91 0.92165 0.00002 -0.00774 0.00654 -0.00118 0.92047 D92 3.06235 -0.00027 -0.00760 0.00686 -0.00073 3.06162 D93 -1.14841 -0.00028 -0.00912 0.00710 -0.00201 -1.15042 D94 3.00717 0.00067 -0.00580 0.00987 0.00409 3.01126 D95 -1.13531 0.00038 -0.00566 0.01019 0.00454 -1.13077 D96 0.93711 0.00037 -0.00718 0.01044 0.00326 0.94037 D97 -1.14682 0.00016 -0.01006 0.01027 0.00022 -1.14660 D98 0.99388 -0.00014 -0.00992 0.01059 0.00067 0.99455 D99 3.06631 -0.00015 -0.01144 0.01084 -0.00061 3.06569 D100 3.01763 -0.00023 0.03388 -0.04029 -0.00639 3.01124 D101 0.91582 -0.00038 0.02995 -0.03961 -0.00968 0.90614 D102 -1.17925 -0.00023 0.03264 -0.04131 -0.00867 -1.18792 D103 -0.92308 -0.00012 0.00435 -0.00486 -0.00051 -0.92360 D104 -3.05096 0.00029 0.00519 -0.00319 0.00200 -3.04897 D105 1.12470 0.00012 0.00750 -0.00554 0.00196 1.12667 D106 -3.01268 -0.00061 0.00213 -0.00596 -0.00383 -3.01652 D107 1.14262 -0.00020 0.00297 -0.00429 -0.00132 1.14130 D108 -0.96490 -0.00036 0.00528 -0.00664 -0.00136 -0.96625 D109 1.14457 -0.00005 0.00575 -0.00551 0.00024 1.14481 D110 -0.98330 0.00036 0.00658 -0.00384 0.00274 -0.98056 D111 -3.09082 0.00019 0.00890 -0.00619 0.00271 -3.08811 D112 -3.13132 0.00012 -0.01498 0.01821 0.00321 -3.12811 D113 -0.99739 0.00018 -0.01295 0.01730 0.00436 -0.99303 D114 1.10662 0.00001 -0.01514 0.01771 0.00257 1.10919 D115 -0.92630 0.00023 0.00336 -0.00418 -0.00082 -0.92712 D116 -3.05090 0.00019 0.00558 -0.00466 0.00092 -3.04998 D117 1.12101 0.00020 0.00670 -0.00597 0.00072 1.12173 D118 -3.00906 -0.00050 0.00049 -0.00684 -0.00635 -3.01541 D119 1.14953 -0.00054 0.00272 -0.00733 -0.00461 1.14492 D120 -0.96175 -0.00054 0.00383 -0.00864 -0.00481 -0.96656 D121 1.14397 0.00022 0.00413 -0.00433 -0.00019 1.14377 D122 -0.98063 0.00018 0.00635 -0.00481 0.00154 -0.97908 D123 -3.09191 0.00018 0.00747 -0.00613 0.00134 -3.09056 D124 -3.13546 0.00026 -0.02074 0.02712 0.00636 -3.12910 D125 -1.00490 0.00030 -0.01801 0.02705 0.00904 -0.99586 D126 1.10190 0.00003 -0.02027 0.02534 0.00507 1.10697 D127 0.99550 -0.00046 -0.00293 -0.00375 -0.00668 0.98882 D128 3.06684 -0.00012 -0.00155 -0.00398 -0.00553 3.06131 D129 -1.11251 -0.00022 -0.00264 -0.00438 -0.00702 -1.11953 D130 3.06134 0.00016 -0.00154 -0.00253 -0.00408 3.05727 D131 -1.15050 0.00050 -0.00016 -0.00276 -0.00293 -1.15343 D132 0.95334 0.00040 -0.00125 -0.00316 -0.00441 0.94892 D133 -1.07263 -0.00053 -0.00466 -0.00522 -0.00987 -1.08250 D134 0.99871 -0.00019 -0.00328 -0.00545 -0.00872 0.98999 D135 3.10254 -0.00030 -0.00436 -0.00585 -0.01021 3.09234 D136 3.12163 -0.00032 0.00516 -0.02173 -0.01656 3.10507 D137 1.03214 -0.00068 0.00365 -0.02133 -0.01768 1.01447 D138 -1.07781 -0.00011 0.00434 -0.01782 -0.01349 -1.09130 D139 1.00787 0.00022 0.00160 0.00176 0.00336 1.01124 D140 3.07447 -0.00057 0.00179 -0.00070 0.00108 3.07555 D141 -1.10323 -0.00026 0.00198 -0.00047 0.00151 -1.10172 D142 3.07326 0.00063 0.00187 0.00165 0.00352 3.07678 D143 -1.14333 -0.00015 0.00206 -0.00081 0.00124 -1.14210 D144 0.96215 0.00015 0.00225 -0.00058 0.00167 0.96382 D145 -1.05890 0.00025 0.00026 0.00151 0.00177 -1.05713 D146 1.00770 -0.00053 0.00045 -0.00095 -0.00052 1.00718 D147 3.11318 -0.00023 0.00063 -0.00072 -0.00008 3.11310 D148 -3.13310 -0.00005 -0.00563 0.00564 0.00001 -3.13309 D149 1.06638 0.00004 -0.00365 0.00674 0.00308 1.06946 D150 -1.04590 0.00021 -0.00514 0.00787 0.00272 -1.04318 D151 -1.12143 0.00033 0.00151 0.00469 0.00621 -1.11523 D152 3.10576 0.00008 -0.00079 0.00570 0.00491 3.11068 D153 0.99281 -0.00017 -0.00070 0.00493 0.00423 0.99704 D154 2.98212 -0.00021 0.00210 -0.00745 -0.00535 2.97677 D155 -1.22102 -0.00030 0.00336 -0.00772 -0.00436 -1.22538 D156 0.88199 0.00006 0.00423 -0.00679 -0.00257 0.87943 D157 -1.13415 0.00001 -0.00104 -0.00034 -0.00140 -1.13555 D158 3.11461 -0.00222 -0.00792 -0.00242 -0.01036 3.10425 D159 0.98615 0.00028 -0.00346 0.00396 0.00049 0.98663 D160 -3.07573 0.00001 0.00838 0.00327 0.01164 -3.06409 D161 -1.00582 0.00142 0.01285 0.00367 0.01651 -0.98931 D162 1.10789 -0.00064 0.00927 -0.00109 0.00820 1.11609 D163 3.00966 0.00031 0.02189 0.00736 0.02925 3.03891 D164 -1.13152 0.00185 0.03087 0.00670 0.03762 -1.09390 D165 1.00155 -0.00024 0.02015 0.00889 0.02900 1.03055 Item Value Threshold Converged? Maximum Force 0.011737 0.002500 NO RMS Force 0.000991 0.001667 YES Maximum Displacement 0.530593 0.010000 NO RMS Displacement 0.117710 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.882929 -3.361123 2.781127 2 6 0 4.093856 -3.302595 2.087245 3 6 0 1.732354 -2.803600 2.221827 4 6 0 4.154895 -2.690110 0.836507 5 6 0 1.791139 -2.190239 0.969726 6 6 0 -5.542855 1.471975 0.970094 7 6 0 -0.750869 1.584498 -0.473311 8 6 0 3.903168 -2.131478 -2.050171 9 6 0 3.002421 -2.133240 0.269142 10 6 0 -4.758507 0.565074 0.038868 11 6 0 0.667384 1.725331 0.040754 12 6 0 -5.144326 -0.914536 0.190510 13 6 0 1.193784 3.165199 -0.072408 14 6 0 -4.249754 -1.771525 -0.702729 15 6 0 2.660503 3.216904 0.356906 16 6 0 -2.775632 -1.489710 -0.441516 17 6 0 3.496247 2.189519 -0.398644 18 6 0 -2.523821 0.014307 -0.556077 19 6 0 2.839378 0.816879 -0.243372 20 6 0 3.048328 -1.425677 -1.077838 21 7 0 4.565312 -2.702821 -2.812084 22 8 0 -5.311834 2.817512 0.573925 23 8 0 -6.507933 -1.074120 -0.169035 24 8 0 0.399430 3.999797 0.752738 25 8 0 -4.589086 -3.131074 -0.452696 26 8 0 3.111446 4.545402 0.126826 27 8 0 -2.033692 -2.235598 -1.398235 28 8 0 4.804889 2.228607 0.151697 29 8 0 -3.368042 0.713929 0.341508 30 8 0 1.509187 0.859815 -0.731238 31 8 0 -1.194166 0.249154 -0.209144 32 8 0 3.580495 -0.083589 -1.018420 33 1 0 2.836235 -3.844114 3.754527 34 1 0 4.991681 -3.739639 2.518048 35 1 0 0.787008 -2.847168 2.757694 36 1 0 5.095312 -2.657063 0.290786 37 1 0 0.897309 -1.742479 0.538554 38 1 0 -5.208101 1.288114 2.003559 39 1 0 -6.604285 1.198608 0.894045 40 1 0 -0.778248 1.777872 -1.556236 41 1 0 -1.393548 2.307218 0.036980 42 1 0 -4.955956 0.880257 -0.998472 43 1 0 0.689732 1.421055 1.098935 44 1 0 -4.976431 -1.218421 1.237136 45 1 0 1.136082 3.481252 -1.126956 46 1 0 -4.467637 -1.513769 -1.752362 47 1 0 2.712027 2.977508 1.431868 48 1 0 -2.521067 -1.791307 0.585750 49 1 0 3.503190 2.438322 -1.470000 50 1 0 -2.719339 0.353340 -1.591544 51 1 0 2.835039 0.508982 0.815512 52 1 0 2.035723 -1.374267 -1.493216 53 1 0 -5.830807 3.390044 1.157875 54 1 0 -6.660902 -2.033096 -0.209952 55 1 0 0.831600 4.870198 0.750439 56 1 0 -4.008467 -3.670114 -1.014237 57 1 0 4.046008 4.573326 0.389209 58 1 0 -1.097109 -2.028470 -1.251533 59 1 0 5.338481 1.579761 -0.335080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1664464 0.0784345 0.0605553 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3482.9631899247 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.47373185 A.U. after 12 cycles Convg = 0.5835D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003532052 RMS 0.000297674 Step number 6 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 1.78D-01 DXMaxT set to 5.34D-01 Eigenvalues --- 0.00237 0.00251 0.00463 0.00488 0.00526 Eigenvalues --- 0.00533 0.00723 0.00935 0.01048 0.01124 Eigenvalues --- 0.01164 0.01183 0.01308 0.01313 0.01328 Eigenvalues --- 0.01337 0.01344 0.01348 0.01348 0.01352 Eigenvalues --- 0.01478 0.01884 0.01923 0.01968 0.01973 Eigenvalues --- 0.01999 0.02007 0.02011 0.02016 0.02822 Eigenvalues --- 0.02829 0.03099 0.03109 0.04367 0.04369 Eigenvalues --- 0.04672 0.04733 0.04747 0.04814 0.04835 Eigenvalues --- 0.04850 0.05184 0.05190 0.05254 0.05330 Eigenvalues --- 0.05488 0.05612 0.05774 0.05817 0.05879 Eigenvalues --- 0.06069 0.06214 0.06303 0.06493 0.06563 Eigenvalues --- 0.06708 0.06740 0.07011 0.07024 0.07167 Eigenvalues --- 0.07779 0.07805 0.07829 0.08981 0.09071 Eigenvalues --- 0.10956 0.10972 0.10988 0.11051 0.11310 Eigenvalues --- 0.11488 0.12793 0.13578 0.13607 0.13840 Eigenvalues --- 0.13904 0.15783 0.15987 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16010 0.16031 0.16211 0.16397 Eigenvalues --- 0.17078 0.17170 0.18320 0.18615 0.19158 Eigenvalues --- 0.19222 0.20000 0.20153 0.20510 0.21999 Eigenvalues --- 0.22005 0.22110 0.22242 0.23409 0.23695 Eigenvalues --- 0.24960 0.24995 0.25000 0.25124 0.25645 Eigenvalues --- 0.25709 0.26393 0.26444 0.26584 0.26794 Eigenvalues --- 0.27315 0.27672 0.28121 0.29121 0.30414 Eigenvalues --- 0.32320 0.34069 0.34124 0.34173 0.34203 Eigenvalues --- 0.34251 0.34306 0.34342 0.34359 0.34361 Eigenvalues --- 0.34386 0.34391 0.34427 0.34450 0.34586 Eigenvalues --- 0.34623 0.37650 0.37776 0.38009 0.38209 Eigenvalues --- 0.38440 0.39190 0.39761 0.39865 0.40217 Eigenvalues --- 0.40808 0.41356 0.41429 0.41532 0.41549 Eigenvalues --- 0.41577 0.41617 0.42063 0.43185 0.43785 Eigenvalues --- 0.43876 0.43909 0.43927 0.43956 0.44298 Eigenvalues --- 0.44664 0.45146 0.48747 0.51129 0.51169 Eigenvalues --- 0.51202 0.51244 0.51324 0.51350 0.51402 Eigenvalues --- 1.344351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.652 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.12265 -0.20471 0.09407 -0.01201 Cosine: 0.997 > 0.710 Length: 0.894 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04259137 RMS(Int)= 0.00025984 Iteration 2 RMS(Cart)= 0.00065172 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63970 0.00027 0.00022 0.00046 0.00067 2.64037 R2 2.63715 0.00006 0.00013 0.00006 0.00019 2.63733 R3 2.05535 -0.00076 -0.00105 -0.00074 -0.00179 2.05356 R4 2.63426 -0.00014 0.00007 -0.00041 -0.00034 2.63392 R5 2.05510 -0.00077 -0.00105 -0.00077 -0.00182 2.05329 R6 2.63711 0.00013 0.00002 0.00039 0.00042 2.63753 R7 2.05514 -0.00078 -0.00104 -0.00082 -0.00186 2.05328 R8 2.64575 0.00009 0.00010 0.00022 0.00032 2.64608 R9 2.05563 -0.00074 -0.00103 -0.00071 -0.00175 2.05388 R10 2.64648 -0.00005 -0.00011 0.00015 0.00005 2.64652 R11 2.05740 -0.00067 -0.00092 -0.00076 -0.00168 2.05572 R12 2.86893 -0.00030 0.00015 -0.00044 -0.00028 2.86865 R13 2.68633 -0.00006 0.00032 -0.00063 -0.00031 2.68602 R14 2.08206 -0.00017 -0.00020 -0.00021 -0.00041 2.08165 R15 2.07625 0.00006 -0.00007 0.00024 0.00017 2.07641 R16 2.86313 0.00013 0.00031 0.00048 0.00079 2.86392 R17 2.70531 0.00022 0.00002 0.00071 0.00073 2.70604 R18 2.07945 -0.00007 -0.00010 -0.00022 -0.00032 2.07913 R19 2.06643 0.00002 -0.00001 0.00004 0.00003 2.06646 R20 2.78652 -0.00053 -0.00150 0.00078 -0.00072 2.78580 R21 2.19190 -0.00015 -0.00007 -0.00007 -0.00015 2.19176 R22 2.87655 -0.00093 -0.00146 -0.00117 -0.00264 2.87391 R23 2.90373 0.00038 0.00011 0.00072 0.00083 2.90455 R24 2.70379 0.00030 -0.00007 0.00104 0.00097 2.70476 R25 2.08248 -0.00017 -0.00009 -0.00050 -0.00059 2.08188 R26 2.90497 0.00009 0.00079 -0.00082 -0.00002 2.90495 R27 2.70813 0.00003 -0.00020 0.00076 0.00056 2.70869 R28 2.08113 -0.00010 -0.00006 -0.00040 -0.00045 2.08067 R29 2.88613 0.00020 0.00020 0.00049 0.00069 2.88682 R30 2.68192 -0.00022 0.00021 -0.00093 -0.00072 2.68120 R31 2.08381 -0.00005 -0.00012 0.00002 -0.00010 2.08371 R32 2.88964 0.00016 0.00055 -0.00037 0.00017 2.88982 R33 2.67809 -0.00021 0.00022 -0.00092 -0.00070 2.67740 R34 2.08324 -0.00002 -0.00011 0.00013 0.00002 2.08326 R35 2.87877 0.00012 0.00036 -0.00013 0.00023 2.87900 R36 2.68982 -0.00007 0.00011 -0.00047 -0.00036 2.68946 R37 2.08354 -0.00003 -0.00004 0.00015 0.00011 2.08365 R38 2.88135 0.00026 0.00026 0.00030 0.00056 2.88190 R39 2.68660 -0.00019 0.00007 -0.00082 -0.00075 2.68585 R40 2.08342 0.00003 -0.00004 0.00037 0.00033 2.08375 R41 2.88986 0.00005 -0.00001 0.00047 0.00046 2.89032 R42 2.68722 0.00001 0.00022 -0.00050 -0.00027 2.68695 R43 2.07959 -0.00002 -0.00009 0.00017 0.00008 2.07967 R44 2.89056 -0.00014 -0.00045 0.00017 -0.00028 2.89028 R45 2.68377 -0.00003 0.00026 -0.00079 -0.00052 2.68325 R46 2.07849 -0.00006 -0.00005 0.00005 -0.00000 2.07849 R47 2.67771 -0.00003 0.00023 0.00010 0.00032 2.67803 R48 2.63446 0.00033 0.00048 0.00083 0.00131 2.63577 R49 2.09185 -0.00019 -0.00011 -0.00067 -0.00078 2.09107 R50 2.67866 0.00017 -0.00044 0.00145 0.00101 2.67967 R51 2.64615 0.00028 -0.00095 0.00255 0.00160 2.64776 R52 2.08389 -0.00006 0.00010 -0.00062 -0.00053 2.08337 R53 2.73059 -0.00139 -0.00199 -0.00139 -0.00338 2.72721 R54 2.07057 -0.00010 0.00023 -0.00046 -0.00023 2.07034 R55 1.83033 0.00009 0.00015 0.00011 0.00026 1.83058 R56 1.83674 0.00021 0.00004 0.00052 0.00057 1.83731 R57 1.83642 0.00021 0.00002 0.00058 0.00060 1.83701 R58 1.83509 0.00018 0.00007 0.00035 0.00043 1.83552 R59 1.83511 0.00020 0.00008 0.00041 0.00049 1.83560 R60 1.83373 0.00019 0.00008 0.00039 0.00047 1.83420 R61 1.83476 0.00007 0.00009 0.00007 0.00016 1.83492 A1 2.09313 0.00005 0.00008 0.00019 0.00027 2.09340 A2 2.09484 -0.00002 0.00003 -0.00020 -0.00018 2.09467 A3 2.09520 -0.00003 -0.00011 0.00003 -0.00008 2.09512 A4 2.09678 -0.00002 -0.00004 -0.00011 -0.00015 2.09662 A5 2.09678 -0.00002 -0.00000 -0.00017 -0.00017 2.09662 A6 2.08961 0.00004 0.00005 0.00027 0.00032 2.08993 A7 2.09493 -0.00011 -0.00027 -0.00012 -0.00039 2.09454 A8 2.09809 0.00003 0.00007 -0.00005 0.00001 2.09811 A9 2.09016 0.00008 0.00020 0.00018 0.00038 2.09054 A10 2.09707 -0.00003 0.00002 0.00002 0.00004 2.09711 A11 2.09593 -0.00002 -0.00028 0.00006 -0.00022 2.09571 A12 2.09007 0.00004 0.00024 -0.00012 0.00013 2.09020 A13 2.09806 0.00002 0.00033 -0.00020 0.00012 2.09818 A14 2.09615 -0.00014 -0.00038 -0.00080 -0.00119 2.09496 A15 2.08890 0.00011 -0.00001 0.00090 0.00088 2.08978 A16 1.88653 0.00005 0.00033 -0.00001 0.00032 1.88686 A17 1.89515 -0.00017 0.00039 -0.00161 -0.00121 1.89394 A18 1.88391 0.00013 0.00051 0.00049 0.00100 1.88491 A19 1.94979 -0.00004 -0.00064 0.00030 -0.00034 1.94945 A20 1.95327 -0.00001 -0.00050 0.00082 0.00031 1.95358 A21 1.89329 0.00004 0.00000 -0.00007 -0.00008 1.89321 A22 1.89015 0.00071 0.00057 0.00284 0.00340 1.89355 A23 1.91863 -0.00004 -0.00054 0.00236 0.00182 1.92045 A24 1.90751 -0.00031 -0.00001 -0.00299 -0.00300 1.90451 A25 1.91539 -0.00021 -0.00053 0.00105 0.00052 1.91590 A26 1.92664 -0.00021 0.00083 -0.00280 -0.00196 1.92468 A27 1.90549 0.00007 -0.00031 -0.00045 -0.00076 1.90473 A28 2.08639 0.00009 -0.00014 0.00020 0.00005 2.08644 A29 2.11607 -0.00016 0.00066 -0.00191 -0.00126 2.11480 A30 2.08022 0.00006 -0.00071 0.00162 0.00090 2.08112 A31 1.96596 0.00015 0.00043 0.00053 0.00096 1.96692 A32 1.88619 -0.00006 -0.00011 -0.00065 -0.00076 1.88543 A33 1.89017 -0.00019 -0.00057 -0.00055 -0.00112 1.88905 A34 1.90003 0.00001 0.00010 -0.00068 -0.00058 1.89945 A35 1.90003 0.00009 0.00027 0.00137 0.00164 1.90167 A36 1.92141 -0.00001 -0.00015 -0.00004 -0.00019 1.92123 A37 1.96344 -0.00030 0.00022 -0.00284 -0.00262 1.96082 A38 1.88698 0.00021 -0.00026 0.00124 0.00098 1.88796 A39 1.89582 0.00002 -0.00063 0.00170 0.00106 1.89688 A40 1.90170 -0.00005 0.00034 -0.00281 -0.00247 1.89923 A41 1.89924 0.00020 0.00066 0.00216 0.00282 1.90206 A42 1.91646 -0.00007 -0.00035 0.00060 0.00025 1.91671 A43 1.91296 -0.00009 0.00024 -0.00206 -0.00183 1.91114 A44 1.90131 0.00028 0.00023 0.00259 0.00283 1.90413 A45 1.89737 -0.00005 -0.00002 -0.00125 -0.00127 1.89610 A46 1.92999 -0.00016 -0.00023 -0.00043 -0.00066 1.92933 A47 1.88735 0.00014 0.00024 0.00157 0.00181 1.88917 A48 1.93452 -0.00012 -0.00045 -0.00050 -0.00095 1.93358 A49 1.91714 -0.00004 0.00097 -0.00305 -0.00209 1.91505 A50 1.89316 0.00016 0.00038 0.00217 0.00255 1.89571 A51 1.89761 -0.00005 -0.00024 -0.00137 -0.00161 1.89601 A52 1.93291 -0.00004 -0.00046 0.00132 0.00085 1.93377 A53 1.88502 0.00010 0.00006 0.00138 0.00144 1.88646 A54 1.93777 -0.00013 -0.00069 -0.00057 -0.00126 1.93651 A55 1.94196 -0.00002 0.00030 -0.00113 -0.00082 1.94114 A56 1.86877 0.00020 0.00056 0.00136 0.00192 1.87068 A57 1.88584 -0.00003 -0.00000 -0.00001 -0.00001 1.88583 A58 1.95764 -0.00009 -0.00054 0.00094 0.00039 1.95803 A59 1.88727 0.00008 0.00018 0.00004 0.00022 1.88749 A60 1.92134 -0.00015 -0.00049 -0.00126 -0.00175 1.91959 A61 1.94319 0.00001 0.00048 -0.00166 -0.00118 1.94201 A62 1.86544 0.00010 0.00085 0.00126 0.00211 1.86755 A63 1.88728 -0.00001 -0.00011 -0.00006 -0.00017 1.88711 A64 1.95583 -0.00005 -0.00073 0.00130 0.00056 1.95639 A65 1.88728 0.00008 0.00007 0.00024 0.00031 1.88759 A66 1.92397 -0.00014 -0.00056 -0.00115 -0.00170 1.92227 A67 1.90544 0.00010 0.00046 -0.00020 0.00025 1.90570 A68 1.86762 0.00018 0.00041 0.00166 0.00208 1.86970 A69 1.91050 -0.00009 0.00017 -0.00041 -0.00023 1.91027 A70 1.96012 -0.00017 -0.00085 -0.00039 -0.00124 1.95888 A71 1.87693 0.00003 0.00032 -0.00032 -0.00001 1.87693 A72 1.94291 -0.00006 -0.00049 -0.00036 -0.00084 1.94207 A73 1.89545 -0.00000 -0.00084 -0.00100 -0.00184 1.89361 A74 1.86973 0.00010 0.00056 0.00007 0.00063 1.87036 A75 1.91103 -0.00001 0.00025 0.00081 0.00106 1.91209 A76 1.96175 0.00000 -0.00041 0.00129 0.00089 1.96263 A77 1.88029 0.00000 0.00075 -0.00080 -0.00005 1.88024 A78 1.94488 -0.00009 -0.00034 -0.00037 -0.00071 1.94417 A79 1.91775 0.00009 0.00002 0.00115 0.00116 1.91892 A80 1.87978 0.00012 0.00017 -0.00006 0.00012 1.87989 A81 1.92007 -0.00010 -0.00064 0.00027 -0.00036 1.91970 A82 1.90438 -0.00013 0.00018 -0.00145 -0.00127 1.90311 A83 1.91355 0.00004 0.00029 0.00033 0.00062 1.91417 A84 1.92800 -0.00002 -0.00002 -0.00026 -0.00028 1.92772 A85 1.91864 -0.00000 0.00087 -0.00081 0.00005 1.91869 A86 1.86879 0.00059 0.00209 0.00177 0.00386 1.87265 A87 1.92807 -0.00013 -0.00024 -0.00066 -0.00090 1.92717 A88 1.90249 -0.00029 -0.00193 0.00029 -0.00165 1.90084 A89 1.91267 0.00005 -0.00009 0.00029 0.00019 1.91286 A90 1.93265 -0.00022 -0.00066 -0.00085 -0.00151 1.93114 A91 1.95896 0.00037 0.00253 -0.00078 0.00176 1.96072 A92 1.83193 0.00108 0.00217 0.00267 0.00484 1.83678 A93 1.88414 -0.00021 0.00052 -0.00088 -0.00036 1.88378 A94 1.98936 -0.00166 -0.00330 -0.00209 -0.00539 1.98397 A95 1.90646 0.00027 -0.00046 0.00046 -0.00001 1.90646 A96 1.88848 0.00022 -0.00135 0.00073 -0.00062 1.88787 A97 1.88011 -0.00006 -0.00043 -0.00023 -0.00067 1.87945 A98 1.84712 -0.00003 0.00011 -0.00052 -0.00040 1.84672 A99 1.85128 -0.00009 0.00001 -0.00074 -0.00072 1.85056 A100 1.86093 0.00005 -0.00028 0.00044 0.00016 1.86109 A101 1.86335 -0.00019 -0.00023 -0.00146 -0.00169 1.86166 A102 1.86493 0.00004 -0.00034 0.00017 -0.00017 1.86476 A103 1.86893 0.00011 -0.00040 0.00136 0.00095 1.86988 A104 1.97539 -0.00004 0.00075 -0.00035 0.00039 1.97578 A105 1.96505 0.00011 0.00008 0.00086 0.00094 1.96599 A106 1.98948 -0.00057 -0.00010 -0.00232 -0.00242 1.98705 A107 2.00988 -0.00353 -0.00659 -0.00526 -0.01184 1.99804 A108 3.15829 -0.00009 -0.00004 -0.00038 -0.00042 3.15787 A109 3.14112 -0.00014 -0.00008 -0.00065 -0.00073 3.14039 D1 -0.00157 -0.00004 -0.00044 -0.00138 -0.00182 -0.00339 D2 -3.13711 -0.00007 -0.00106 -0.00166 -0.00272 -3.13983 D3 3.13591 0.00008 0.00171 0.00136 0.00307 3.13898 D4 0.00037 0.00004 0.00109 0.00108 0.00217 0.00254 D5 0.00182 0.00009 0.00129 0.00252 0.00380 0.00562 D6 3.14084 0.00017 0.00273 0.00505 0.00777 -3.13458 D7 -3.13566 -0.00002 -0.00087 -0.00022 -0.00109 -3.13675 D8 0.00336 0.00006 0.00057 0.00231 0.00288 0.00624 D9 -0.00215 -0.00009 -0.00230 -0.00164 -0.00395 -0.00609 D10 -3.12688 -0.00003 -0.00114 0.00022 -0.00091 -3.12779 D11 3.13341 -0.00005 -0.00168 -0.00137 -0.00305 3.13037 D12 0.00868 0.00000 -0.00052 0.00050 -0.00001 0.00867 D13 0.00164 -0.00002 0.00061 -0.00063 -0.00003 0.00162 D14 -3.12646 0.00027 0.00307 0.00824 0.01130 -3.11515 D15 -3.13738 -0.00011 -0.00082 -0.00316 -0.00398 -3.14136 D16 0.01770 0.00018 0.00164 0.00572 0.00735 0.02505 D17 0.00558 0.00015 0.00417 0.00351 0.00768 0.01325 D18 3.11252 -0.00003 -0.00228 0.00064 -0.00164 3.11088 D19 3.13037 0.00010 0.00300 0.00165 0.00465 3.13502 D20 -0.04588 -0.00009 -0.00345 -0.00122 -0.00467 -0.05055 D21 -0.00533 -0.00010 -0.00332 -0.00237 -0.00569 -0.01102 D22 -3.11298 0.00009 0.00297 0.00051 0.00348 -3.10950 D23 3.12283 -0.00039 -0.00578 -0.01122 -0.01701 3.10582 D24 0.01518 -0.00020 0.00051 -0.00834 -0.00783 0.00735 D25 -2.94380 -0.00012 -0.00257 -0.01029 -0.01286 -2.95666 D26 1.23969 -0.00018 -0.00290 -0.00934 -0.01223 1.22746 D27 -0.84142 -0.00003 -0.00234 -0.00861 -0.01095 -0.85237 D28 1.22118 0.00000 -0.00222 -0.00971 -0.01192 1.20926 D29 -0.87852 -0.00006 -0.00254 -0.00875 -0.01129 -0.88981 D30 -2.95962 0.00009 -0.00199 -0.00803 -0.01002 -2.96964 D31 -0.82796 -0.00003 -0.00269 -0.00903 -0.01172 -0.83968 D32 -2.92766 -0.00009 -0.00302 -0.00807 -0.01109 -2.93875 D33 1.27442 0.00006 -0.00247 -0.00735 -0.00982 1.26461 D34 3.11868 0.00023 -0.00010 0.01148 0.01137 3.13005 D35 -1.08051 0.00003 0.00022 0.00967 0.00988 -1.07063 D36 1.04643 0.00004 -0.00064 0.01039 0.00975 1.05619 D37 -3.04592 -0.00001 -0.01157 0.01605 0.00449 -3.04143 D38 1.13652 0.00010 -0.01196 0.02048 0.00853 1.14505 D39 -0.94228 0.00006 -0.01103 0.01811 0.00708 -0.93520 D40 1.14476 -0.00016 -0.01095 0.01165 0.00070 1.14546 D41 -0.95598 -0.00005 -0.01134 0.01608 0.00474 -0.95124 D42 -3.03478 -0.00009 -0.01041 0.01371 0.00329 -3.03149 D43 -0.94630 -0.00002 -0.01023 0.01260 0.00238 -0.94392 D44 -3.04704 0.00009 -0.01062 0.01704 0.00642 -3.04062 D45 1.15734 0.00004 -0.00969 0.01466 0.00497 1.16231 D46 3.07088 -0.00037 0.00061 -0.03495 -0.03434 3.03654 D47 -1.11777 -0.00011 -0.00001 -0.02974 -0.02975 -1.14752 D48 0.98324 -0.00030 -0.00021 -0.03139 -0.03160 0.95163 D49 0.71673 0.00007 -0.00482 0.00540 0.00058 0.71731 D50 -1.36294 -0.00042 -0.00716 0.00398 -0.00318 -1.36612 D51 2.80577 0.00023 -0.00287 0.00411 0.00125 2.80701 D52 -2.45940 -0.00011 -0.01123 0.00251 -0.00872 -2.46813 D53 1.74411 -0.00061 -0.01357 0.00109 -0.01248 1.73163 D54 -0.37036 0.00004 -0.00928 0.00122 -0.00806 -0.37842 D55 -3.07297 -0.00008 0.00053 -0.00404 -0.00351 -3.07647 D56 1.09643 0.00000 0.00053 -0.00386 -0.00333 1.09310 D57 -1.01341 0.00001 0.00095 -0.00405 -0.00311 -1.01652 D58 -0.98125 -0.00005 0.00074 -0.00498 -0.00424 -0.98549 D59 -3.09504 0.00003 0.00074 -0.00480 -0.00406 -3.09910 D60 1.07830 0.00004 0.00116 -0.00500 -0.00384 1.07447 D61 1.11350 -0.00001 0.00079 -0.00462 -0.00383 1.10967 D62 -1.00029 0.00008 0.00079 -0.00444 -0.00366 -1.00395 D63 -3.11013 0.00008 0.00120 -0.00464 -0.00343 -3.11356 D64 -3.03754 0.00016 0.00001 0.00055 0.00057 -3.03697 D65 1.10513 0.00000 -0.00051 0.00072 0.00021 1.10534 D66 -0.97633 -0.00011 -0.00082 -0.00052 -0.00134 -0.97767 D67 -3.06337 -0.00005 0.00278 -0.00614 -0.00335 -3.06672 D68 1.10496 -0.00007 0.00253 -0.00724 -0.00472 1.10024 D69 -1.00409 0.00002 0.00328 -0.00703 -0.00376 -1.00785 D70 -0.97113 -0.00001 0.00283 -0.00827 -0.00544 -0.97657 D71 -3.08599 -0.00003 0.00257 -0.00938 -0.00680 -3.09279 D72 1.08815 0.00006 0.00332 -0.00917 -0.00584 1.08231 D73 1.11815 -0.00001 0.00300 -0.00793 -0.00493 1.11322 D74 -0.99671 -0.00004 0.00274 -0.00903 -0.00630 -1.00300 D75 -3.10576 0.00006 0.00349 -0.00882 -0.00534 -3.11110 D76 -3.03957 -0.00026 -0.00160 -0.00111 -0.00271 -3.04228 D77 1.10468 0.00001 -0.00191 0.00329 0.00137 1.10605 D78 -0.97389 -0.00015 -0.00272 0.00200 -0.00072 -0.97461 D79 0.92851 -0.00001 -0.00083 0.00564 0.00481 0.93331 D80 3.07334 0.00001 -0.00095 0.00700 0.00605 3.07939 D81 -1.14076 -0.00008 -0.00123 0.00624 0.00502 -1.13575 D82 3.02489 0.00018 -0.00054 0.00726 0.00673 3.03161 D83 -1.11347 0.00019 -0.00066 0.00863 0.00797 -1.10550 D84 0.95562 0.00011 -0.00093 0.00787 0.00693 0.96255 D85 -1.13728 0.00002 -0.00108 0.00739 0.00631 -1.13096 D86 1.00755 0.00003 -0.00120 0.00876 0.00756 1.01511 D87 3.07664 -0.00005 -0.00147 0.00800 0.00652 3.08316 D88 2.97161 -0.00024 0.00418 -0.02910 -0.02492 2.94669 D89 0.86826 -0.00020 0.00388 -0.02794 -0.02406 0.84420 D90 -1.22466 -0.00019 0.00403 -0.02931 -0.02528 -1.24994 D91 0.92047 0.00002 -0.00199 0.01029 0.00830 0.92877 D92 3.06162 0.00004 -0.00205 0.01171 0.00966 3.07128 D93 -1.15042 -0.00008 -0.00230 0.01101 0.00871 -1.14171 D94 3.01126 0.00017 -0.00119 0.01186 0.01067 3.02193 D95 -1.13077 0.00019 -0.00125 0.01328 0.01203 -1.11874 D96 0.94037 0.00007 -0.00150 0.01258 0.01108 0.95145 D97 -1.14660 0.00004 -0.00229 0.01286 0.01057 -1.13603 D98 0.99455 0.00006 -0.00235 0.01428 0.01194 1.00649 D99 3.06569 -0.00006 -0.00259 0.01358 0.01098 3.07668 D100 3.01124 -0.00022 0.00489 -0.03343 -0.02853 2.98270 D101 0.90614 -0.00024 0.00374 -0.03186 -0.02812 0.87802 D102 -1.18792 -0.00025 0.00443 -0.03409 -0.02966 -1.21757 D103 -0.92360 0.00003 0.00089 -0.00247 -0.00159 -0.92518 D104 -3.04897 0.00007 0.00140 -0.00289 -0.00149 -3.05046 D105 1.12667 0.00008 0.00164 -0.00322 -0.00158 1.12509 D106 -3.01652 -0.00015 0.00034 -0.00407 -0.00373 -3.02025 D107 1.14130 -0.00012 0.00085 -0.00448 -0.00364 1.13766 D108 -0.96625 -0.00010 0.00109 -0.00481 -0.00373 -0.96998 D109 1.14481 0.00004 0.00117 -0.00311 -0.00194 1.14288 D110 -0.98056 0.00007 0.00168 -0.00352 -0.00184 -0.98240 D111 -3.08811 0.00008 0.00192 -0.00385 -0.00193 -3.09004 D112 -3.12811 0.00006 -0.00209 0.01326 0.01117 -3.11694 D113 -0.99303 0.00013 -0.00167 0.01335 0.01168 -0.98135 D114 1.10919 0.00007 -0.00215 0.01316 0.01102 1.12021 D115 -0.92712 -0.00001 0.00066 -0.00570 -0.00503 -0.93215 D116 -3.04998 -0.00007 0.00130 -0.00672 -0.00542 -3.05540 D117 1.12173 -0.00001 0.00123 -0.00678 -0.00555 1.11618 D118 -3.01541 -0.00011 -0.00025 -0.00704 -0.00730 -3.02270 D119 1.14492 -0.00017 0.00038 -0.00807 -0.00768 1.13724 D120 -0.96656 -0.00012 0.00031 -0.00812 -0.00781 -0.97437 D121 1.14377 0.00004 0.00086 -0.00660 -0.00573 1.13804 D122 -0.97908 -0.00002 0.00150 -0.00762 -0.00612 -0.98521 D123 -3.09056 0.00004 0.00142 -0.00768 -0.00625 -3.09681 D124 -3.12910 0.00014 -0.00268 0.02210 0.01942 -3.10968 D125 -0.99586 0.00019 -0.00196 0.02168 0.01972 -0.97614 D126 1.10697 0.00016 -0.00275 0.02207 0.01932 1.12629 D127 0.98882 -0.00004 -0.00115 -0.00136 -0.00251 0.98631 D128 3.06131 -0.00008 -0.00082 -0.00249 -0.00331 3.05799 D129 -1.11953 -0.00009 -0.00111 -0.00268 -0.00379 -1.12332 D130 3.05727 0.00015 -0.00086 0.00034 -0.00051 3.05675 D131 -1.15343 0.00011 -0.00053 -0.00079 -0.00132 -1.15475 D132 0.94892 0.00010 -0.00082 -0.00098 -0.00180 0.94713 D133 -1.08250 -0.00001 -0.00179 -0.00058 -0.00237 -1.08487 D134 0.98999 -0.00005 -0.00147 -0.00171 -0.00317 0.98681 D135 3.09234 -0.00006 -0.00176 -0.00190 -0.00365 3.08869 D136 3.10507 -0.00015 -0.00133 -0.02041 -0.02174 3.08333 D137 1.01447 -0.00030 -0.00167 -0.02101 -0.02267 0.99179 D138 -1.09130 -0.00018 -0.00113 -0.02007 -0.02121 -1.11251 D139 1.01124 -0.00009 0.00116 -0.00137 -0.00021 1.01103 D140 3.07555 -0.00010 0.00051 -0.00043 0.00008 3.07563 D141 -1.10172 -0.00007 0.00086 -0.00076 0.00010 -1.10163 D142 3.07678 0.00003 0.00107 -0.00115 -0.00008 3.07670 D143 -1.14210 0.00003 0.00041 -0.00021 0.00021 -1.14189 D144 0.96382 0.00006 0.00077 -0.00054 0.00023 0.96404 D145 -1.05713 -0.00008 0.00091 -0.00133 -0.00043 -1.05756 D146 1.00718 -0.00009 0.00025 -0.00040 -0.00015 1.00704 D147 3.11310 -0.00006 0.00061 -0.00073 -0.00013 3.11297 D148 -3.13309 0.00008 -0.00106 0.00634 0.00528 -3.12781 D149 1.06946 0.00002 -0.00015 0.00677 0.00662 1.07608 D150 -1.04318 0.00008 -0.00059 0.00715 0.00656 -1.03661 D151 -1.11523 0.00008 0.00078 0.00267 0.00345 -1.11178 D152 3.11068 -0.00003 0.00045 0.00293 0.00338 3.11406 D153 0.99704 0.00004 0.00018 0.00394 0.00413 1.00117 D154 2.97677 -0.00008 -0.00112 -0.00253 -0.00365 2.97313 D155 -1.22538 0.00002 -0.00090 -0.00200 -0.00290 -1.22828 D156 0.87943 -0.00003 -0.00044 -0.00267 -0.00311 0.87631 D157 -1.13555 0.00000 -0.00093 0.00173 0.00080 -1.13475 D158 3.10425 -0.00054 -0.00281 -0.00012 -0.00293 3.10133 D159 0.98663 -0.00013 -0.00072 0.00057 -0.00015 0.98648 D160 -3.06409 -0.00013 0.00413 -0.01810 -0.01397 -3.07806 D161 -0.98931 0.00004 0.00528 -0.01791 -0.01263 -1.00194 D162 1.11609 -0.00022 0.00350 -0.01790 -0.01439 1.10170 D163 3.03891 0.00010 0.00876 -0.00956 -0.00080 3.03812 D164 -1.09390 0.00031 0.01144 -0.00992 0.00152 -1.09238 D165 1.03055 -0.00029 0.00771 -0.01019 -0.00248 1.02807 Item Value Threshold Converged? Maximum Force 0.003532 0.002500 NO RMS Force 0.000298 0.001667 YES Maximum Displacement 0.207435 0.010000 NO RMS Displacement 0.042595 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924930 -3.284682 2.830412 2 6 0 4.129916 -3.245877 2.124199 3 6 0 1.771735 -2.732135 2.271328 4 6 0 4.181673 -2.659962 0.860578 5 6 0 1.821085 -2.147388 1.004965 6 6 0 -5.510707 1.471886 1.022605 7 6 0 -0.752065 1.555163 -0.525572 8 6 0 3.910734 -2.158396 -2.034337 9 6 0 3.025059 -2.114301 0.290336 10 6 0 -4.756445 0.565399 0.066692 11 6 0 0.660694 1.701279 0.003170 12 6 0 -5.150022 -0.912843 0.216153 13 6 0 1.180111 3.143819 -0.108054 14 6 0 -4.285378 -1.766851 -0.709452 15 6 0 2.640825 3.202444 0.340733 16 6 0 -2.802902 -1.501240 -0.479739 17 6 0 3.491554 2.183508 -0.410111 18 6 0 -2.539498 0.001818 -0.583556 19 6 0 2.842248 0.806574 -0.262702 20 6 0 3.063332 -1.434392 -1.069488 21 7 0 4.567714 -2.743826 -2.789883 22 8 0 -5.264399 2.818820 0.641258 23 8 0 -6.523432 -1.062545 -0.106983 24 8 0 0.371292 3.979429 0.701231 25 8 0 -4.630920 -3.126784 -0.471388 26 8 0 3.088387 4.534265 0.126231 27 8 0 -2.087939 -2.241805 -1.460613 28 8 0 4.795044 2.231217 0.150955 29 8 0 -3.357737 0.700834 0.338501 30 8 0 1.515457 0.841816 -0.761866 31 8 0 -1.200394 0.221187 -0.260887 32 8 0 3.592980 -0.092450 -1.031681 33 1 0 2.886118 -3.744113 3.814446 34 1 0 5.029181 -3.676606 2.555926 35 1 0 0.833800 -2.754084 2.819405 36 1 0 5.116558 -2.641674 0.306559 37 1 0 0.928264 -1.694688 0.579140 38 1 0 -5.160967 1.268279 2.047138 39 1 0 -6.577725 1.216706 0.961804 40 1 0 -0.770651 1.745992 -1.608964 41 1 0 -1.399306 2.279213 -0.022951 42 1 0 -4.975033 0.891661 -0.962621 43 1 0 0.674697 1.396187 1.061009 44 1 0 -4.956219 -1.225768 1.255556 45 1 0 1.134045 3.454275 -1.164846 46 1 0 -4.525967 -1.493547 -1.750218 47 1 0 2.679666 2.957300 1.415109 48 1 0 -2.527478 -1.816711 0.537981 49 1 0 3.506311 2.433962 -1.481004 50 1 0 -2.752140 0.353056 -1.611107 51 1 0 2.831124 0.497885 0.795612 52 1 0 2.048256 -1.389563 -1.479241 53 1 0 -5.756628 3.391220 1.248264 54 1 0 -6.676957 -2.020280 -0.173804 55 1 0 0.814657 4.844307 0.721264 56 1 0 -4.061222 -3.663226 -1.046821 57 1 0 4.024287 4.558731 0.385129 58 1 0 -1.148279 -2.027974 -1.344814 59 1 0 5.339624 1.591407 -0.335781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671619 0.0780134 0.0606305 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3482.7886238989 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.47384493 A.U. after 11 cycles Convg = 0.8751D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001428586 RMS 0.000131323 Step number 7 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.47D-01 RLast= 1.29D-01 DXMaxT set to 5.34D-01 Eigenvalues --- 0.00237 0.00246 0.00358 0.00492 0.00527 Eigenvalues --- 0.00535 0.00599 0.00889 0.01041 0.01146 Eigenvalues --- 0.01177 0.01226 0.01311 0.01317 0.01323 Eigenvalues --- 0.01336 0.01344 0.01348 0.01348 0.01352 Eigenvalues --- 0.01481 0.01890 0.01926 0.01968 0.01998 Eigenvalues --- 0.02005 0.02010 0.02016 0.02121 0.02823 Eigenvalues --- 0.02840 0.03098 0.03103 0.04366 0.04380 Eigenvalues --- 0.04671 0.04732 0.04748 0.04813 0.04836 Eigenvalues --- 0.04857 0.05187 0.05190 0.05269 0.05348 Eigenvalues --- 0.05488 0.05604 0.05777 0.05829 0.05881 Eigenvalues --- 0.06069 0.06213 0.06279 0.06486 0.06551 Eigenvalues --- 0.06701 0.06744 0.07007 0.07027 0.07191 Eigenvalues --- 0.07704 0.07804 0.07855 0.08988 0.09085 Eigenvalues --- 0.10943 0.10975 0.10996 0.11091 0.11288 Eigenvalues --- 0.11454 0.12763 0.13601 0.13623 0.13882 Eigenvalues --- 0.13975 0.15811 0.15975 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16023 0.16049 0.16190 0.16395 Eigenvalues --- 0.17068 0.17170 0.18371 0.18597 0.19157 Eigenvalues --- 0.19320 0.20010 0.20163 0.20502 0.21999 Eigenvalues --- 0.22007 0.22161 0.22427 0.23463 0.23775 Eigenvalues --- 0.24978 0.24995 0.25007 0.25313 0.25680 Eigenvalues --- 0.25840 0.26394 0.26441 0.26570 0.26808 Eigenvalues --- 0.27356 0.27676 0.28205 0.29521 0.32048 Eigenvalues --- 0.32907 0.34073 0.34125 0.34176 0.34206 Eigenvalues --- 0.34257 0.34312 0.34345 0.34360 0.34363 Eigenvalues --- 0.34389 0.34395 0.34438 0.34480 0.34588 Eigenvalues --- 0.34626 0.37650 0.37811 0.38056 0.38223 Eigenvalues --- 0.39002 0.39218 0.39741 0.39985 0.40283 Eigenvalues --- 0.40755 0.41361 0.41414 0.41549 0.41553 Eigenvalues --- 0.41593 0.41618 0.43069 0.43239 0.43799 Eigenvalues --- 0.43881 0.43922 0.43949 0.43985 0.44319 Eigenvalues --- 0.44659 0.46192 0.49405 0.51130 0.51187 Eigenvalues --- 0.51198 0.51248 0.51325 0.51348 0.51491 Eigenvalues --- 1.344521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.86168 0.50700 -0.18723 -0.10645 -0.20437 DIIS coeff's: 0.11718 0.01220 Cosine: 0.664 > 0.500 Length: 1.299 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.05135814 RMS(Int)= 0.00034219 Iteration 2 RMS(Cart)= 0.00078481 RMS(Int)= 0.00002118 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64037 -0.00000 0.00019 0.00010 0.00028 2.64065 R2 2.63733 -0.00002 -0.00005 0.00001 -0.00004 2.63729 R3 2.05356 -0.00010 0.00028 -0.00065 -0.00037 2.05318 R4 2.63392 0.00003 0.00015 -0.00029 -0.00015 2.63378 R5 2.05329 -0.00011 0.00034 -0.00073 -0.00039 2.05290 R6 2.63753 0.00010 0.00012 0.00022 0.00035 2.63788 R7 2.05328 -0.00012 0.00035 -0.00078 -0.00043 2.05285 R8 2.64608 0.00002 0.00051 -0.00028 0.00022 2.64630 R9 2.05388 -0.00009 0.00020 -0.00057 -0.00037 2.05351 R10 2.64652 -0.00006 0.00003 -0.00023 -0.00020 2.64632 R11 2.05572 -0.00001 0.00025 -0.00043 -0.00017 2.05554 R12 2.86865 -0.00025 0.00207 -0.00236 -0.00029 2.86837 R13 2.68602 -0.00001 -0.00111 0.00054 -0.00057 2.68545 R14 2.08165 -0.00001 0.00015 -0.00021 -0.00006 2.08159 R15 2.07641 0.00004 -0.00009 0.00028 0.00019 2.07661 R16 2.86392 -0.00040 0.00033 -0.00125 -0.00091 2.86301 R17 2.70604 0.00013 0.00105 -0.00018 0.00088 2.70692 R18 2.07913 -0.00003 -0.00030 0.00001 -0.00029 2.07884 R19 2.06646 0.00005 0.00001 0.00012 0.00013 2.06659 R20 2.78580 -0.00039 0.00174 -0.00131 0.00043 2.78623 R21 2.19176 0.00004 -0.00021 0.00019 -0.00003 2.19173 R22 2.87391 0.00006 0.00075 -0.00125 -0.00050 2.87341 R23 2.90455 0.00006 0.00080 -0.00011 0.00068 2.90524 R24 2.70476 0.00002 0.00107 -0.00020 0.00089 2.70564 R25 2.08188 0.00003 -0.00021 -0.00000 -0.00022 2.08167 R26 2.90495 0.00022 0.00108 -0.00056 0.00053 2.90548 R27 2.70869 0.00008 0.00135 -0.00058 0.00078 2.70948 R28 2.08067 -0.00005 -0.00031 -0.00011 -0.00041 2.08026 R29 2.88682 -0.00007 0.00118 -0.00085 0.00032 2.88714 R30 2.68120 -0.00005 -0.00053 -0.00012 -0.00065 2.68055 R31 2.08371 -0.00002 0.00004 -0.00004 -0.00001 2.08370 R32 2.88982 -0.00010 0.00125 -0.00128 -0.00003 2.88979 R33 2.67740 -0.00008 -0.00053 -0.00020 -0.00073 2.67667 R34 2.08326 0.00001 0.00004 0.00008 0.00012 2.08338 R35 2.87900 -0.00009 0.00072 -0.00110 -0.00039 2.87861 R36 2.68946 -0.00001 -0.00038 0.00003 -0.00035 2.68911 R37 2.08365 -0.00002 0.00007 0.00005 0.00012 2.08377 R38 2.88190 -0.00000 0.00052 -0.00025 0.00025 2.88215 R39 2.68585 -0.00001 -0.00041 -0.00013 -0.00054 2.68531 R40 2.08375 0.00001 0.00011 0.00018 0.00030 2.08405 R41 2.89032 -0.00016 0.00102 -0.00126 -0.00024 2.89008 R42 2.68695 -0.00008 -0.00075 0.00015 -0.00061 2.68634 R43 2.07967 0.00001 0.00004 0.00011 0.00015 2.07983 R44 2.89028 -0.00013 0.00162 -0.00147 0.00015 2.89042 R45 2.68325 0.00010 -0.00094 0.00051 -0.00043 2.68282 R46 2.07849 -0.00004 0.00002 -0.00003 -0.00001 2.07848 R47 2.67803 -0.00026 0.00140 -0.00158 -0.00017 2.67787 R48 2.63577 0.00010 0.00094 -0.00012 0.00082 2.63659 R49 2.09107 -0.00000 -0.00013 -0.00021 -0.00034 2.09073 R50 2.67967 0.00000 0.00068 -0.00018 0.00051 2.68018 R51 2.64776 0.00022 0.00133 0.00008 0.00141 2.64917 R52 2.08337 -0.00009 -0.00028 -0.00025 -0.00054 2.08283 R53 2.72721 0.00083 -0.00026 0.00061 0.00035 2.72756 R54 2.07034 -0.00000 -0.00042 0.00022 -0.00020 2.07014 R55 1.83058 -0.00005 0.00024 -0.00022 0.00002 1.83061 R56 1.83731 -0.00000 0.00047 -0.00012 0.00035 1.83766 R57 1.83701 0.00002 0.00055 -0.00011 0.00043 1.83744 R58 1.83552 -0.00001 0.00030 -0.00011 0.00019 1.83571 R59 1.83560 0.00004 0.00038 -0.00004 0.00035 1.83595 R60 1.83420 0.00009 0.00025 0.00011 0.00036 1.83455 R61 1.83492 -0.00005 0.00015 -0.00019 -0.00004 1.83488 A1 2.09340 -0.00002 0.00024 -0.00012 0.00012 2.09352 A2 2.09467 -0.00001 -0.00007 -0.00008 -0.00016 2.09451 A3 2.09512 0.00002 -0.00016 0.00020 0.00003 2.09516 A4 2.09662 -0.00000 -0.00006 -0.00002 -0.00008 2.09654 A5 2.09662 -0.00002 -0.00007 -0.00013 -0.00019 2.09642 A6 2.08993 0.00002 0.00012 0.00015 0.00027 2.09021 A7 2.09454 0.00005 -0.00018 0.00017 -0.00000 2.09454 A8 2.09811 -0.00001 -0.00006 0.00004 -0.00003 2.09808 A9 2.09054 -0.00004 0.00025 -0.00021 0.00003 2.09057 A10 2.09711 -0.00001 -0.00015 0.00003 -0.00011 2.09699 A11 2.09571 0.00000 0.00041 -0.00023 0.00019 2.09590 A12 2.09020 0.00001 -0.00027 0.00021 -0.00005 2.09015 A13 2.09818 -0.00007 0.00013 -0.00038 -0.00024 2.09794 A14 2.09496 0.00010 0.00034 -0.00013 0.00021 2.09517 A15 2.08978 -0.00002 -0.00043 0.00050 0.00007 2.08984 A16 1.88686 -0.00012 0.00112 -0.00131 -0.00020 1.88665 A17 1.89394 0.00005 -0.00021 -0.00023 -0.00044 1.89350 A18 1.88491 0.00003 0.00012 0.00026 0.00038 1.88529 A19 1.94945 0.00001 0.00032 -0.00018 0.00017 1.94961 A20 1.95358 0.00004 -0.00095 0.00104 0.00013 1.95371 A21 1.89321 -0.00000 -0.00051 0.00039 -0.00004 1.89317 A22 1.89355 -0.00035 -0.00006 -0.00037 -0.00043 1.89313 A23 1.92045 -0.00009 -0.00038 0.00006 -0.00030 1.92015 A24 1.90451 0.00009 0.00037 -0.00089 -0.00052 1.90399 A25 1.91590 0.00012 -0.00063 0.00045 -0.00018 1.91572 A26 1.92468 0.00016 0.00003 0.00026 0.00028 1.92496 A27 1.90473 0.00007 0.00064 0.00048 0.00113 1.90586 A28 2.08644 0.00005 0.00000 0.00034 0.00034 2.08678 A29 2.11480 0.00009 0.00036 -0.00063 -0.00028 2.11453 A30 2.08112 -0.00014 -0.00037 0.00034 -0.00003 2.08109 A31 1.96692 0.00002 0.00018 0.00032 0.00050 1.96742 A32 1.88543 -0.00001 0.00006 -0.00034 -0.00026 1.88517 A33 1.88905 -0.00004 0.00130 -0.00151 -0.00019 1.88886 A34 1.89945 0.00001 -0.00091 0.00061 -0.00030 1.89916 A35 1.90167 0.00002 -0.00037 0.00102 0.00064 1.90231 A36 1.92123 -0.00001 -0.00028 -0.00013 -0.00042 1.92081 A37 1.96082 0.00025 0.00117 -0.00027 0.00091 1.96173 A38 1.88796 -0.00013 -0.00012 0.00028 0.00016 1.88812 A39 1.89688 -0.00018 0.00002 -0.00094 -0.00091 1.89597 A40 1.89923 -0.00001 -0.00028 -0.00119 -0.00146 1.89776 A41 1.90206 0.00002 -0.00012 0.00164 0.00152 1.90358 A42 1.91671 0.00005 -0.00072 0.00048 -0.00023 1.91648 A43 1.91114 -0.00009 -0.00104 -0.00059 -0.00163 1.90950 A44 1.90413 0.00007 0.00111 0.00091 0.00203 1.90616 A45 1.89610 0.00001 -0.00060 -0.00040 -0.00100 1.89510 A46 1.92933 0.00001 0.00056 -0.00046 0.00014 1.92947 A47 1.88917 0.00005 0.00020 0.00095 0.00115 1.89031 A48 1.93358 -0.00006 -0.00030 -0.00043 -0.00074 1.93283 A49 1.91505 -0.00008 -0.00106 -0.00153 -0.00260 1.91245 A50 1.89571 0.00017 0.00142 0.00122 0.00265 1.89837 A51 1.89601 -0.00003 -0.00050 -0.00050 -0.00101 1.89499 A52 1.93377 -0.00009 0.00056 -0.00040 0.00019 1.93396 A53 1.88646 0.00007 -0.00013 0.00130 0.00117 1.88762 A54 1.93651 -0.00004 -0.00035 -0.00014 -0.00050 1.93601 A55 1.94114 0.00004 -0.00085 -0.00038 -0.00126 1.93989 A56 1.87068 -0.00001 0.00061 0.00034 0.00096 1.87165 A57 1.88583 -0.00004 -0.00003 -0.00012 -0.00016 1.88567 A58 1.95803 0.00002 0.00107 0.00006 0.00118 1.95921 A59 1.88749 0.00001 -0.00016 0.00046 0.00033 1.88782 A60 1.91959 -0.00003 -0.00075 -0.00037 -0.00113 1.91846 A61 1.94201 0.00004 -0.00083 0.00035 -0.00049 1.94151 A62 1.86755 0.00002 0.00090 0.00057 0.00150 1.86906 A63 1.88711 -0.00002 0.00030 -0.00052 -0.00024 1.88687 A64 1.95639 0.00000 0.00073 0.00007 0.00085 1.95724 A65 1.88759 -0.00000 -0.00019 -0.00005 -0.00022 1.88737 A66 1.92227 -0.00004 -0.00099 -0.00046 -0.00146 1.92080 A67 1.90570 -0.00001 -0.00055 -0.00013 -0.00069 1.90501 A68 1.86970 0.00006 0.00084 0.00111 0.00196 1.87166 A69 1.91027 -0.00000 0.00080 -0.00096 -0.00018 1.91009 A70 1.95888 -0.00001 0.00011 -0.00032 -0.00018 1.95870 A71 1.87693 0.00003 -0.00111 0.00092 -0.00018 1.87675 A72 1.94207 -0.00006 -0.00008 -0.00067 -0.00075 1.94132 A73 1.89361 0.00011 -0.00023 0.00026 0.00000 1.89361 A74 1.87036 -0.00008 0.00019 -0.00052 -0.00033 1.87004 A75 1.91209 -0.00003 0.00046 -0.00026 0.00018 1.91228 A76 1.96263 0.00002 0.00134 -0.00021 0.00117 1.96380 A77 1.88024 -0.00001 -0.00203 0.00147 -0.00054 1.87970 A78 1.94417 -0.00000 0.00028 -0.00075 -0.00047 1.94369 A79 1.91892 0.00009 -0.00036 0.00080 0.00046 1.91938 A80 1.87989 -0.00019 -0.00033 -0.00071 -0.00105 1.87884 A81 1.91970 -0.00001 0.00035 -0.00057 -0.00023 1.91947 A82 1.90311 0.00011 0.00047 0.00033 0.00083 1.90394 A83 1.91417 -0.00001 -0.00021 0.00040 0.00019 1.91436 A84 1.92772 0.00001 0.00006 -0.00026 -0.00021 1.92751 A85 1.91869 -0.00002 -0.00028 -0.00008 -0.00026 1.91843 A86 1.87265 -0.00018 0.00093 -0.00019 0.00078 1.87342 A87 1.92717 -0.00003 0.00201 -0.00196 0.00001 1.92718 A88 1.90084 0.00021 -0.00018 0.00066 0.00064 1.90148 A89 1.91286 -0.00006 -0.00074 0.00013 -0.00059 1.91227 A90 1.93114 0.00006 -0.00190 0.00146 -0.00054 1.93059 A91 1.96072 -0.00016 0.00001 -0.00026 -0.00024 1.96048 A92 1.83678 -0.00015 -0.00050 0.00182 0.00135 1.83813 A93 1.88378 -0.00003 0.00039 -0.00165 -0.00127 1.88251 A94 1.98397 0.00059 -0.00026 0.00080 0.00054 1.98451 A95 1.90646 -0.00023 0.00011 -0.00114 -0.00106 1.90539 A96 1.88787 -0.00003 0.00030 0.00042 0.00069 1.88856 A97 1.87945 0.00005 0.00045 -0.00027 0.00018 1.87963 A98 1.84672 0.00000 -0.00043 0.00014 -0.00029 1.84643 A99 1.85056 0.00004 -0.00036 0.00014 -0.00022 1.85034 A100 1.86109 0.00003 -0.00013 0.00041 0.00028 1.86137 A101 1.86166 0.00003 0.00001 -0.00055 -0.00054 1.86112 A102 1.86476 -0.00019 -0.00029 -0.00087 -0.00116 1.86360 A103 1.86988 0.00004 0.00016 0.00067 0.00083 1.87071 A104 1.97578 -0.00006 0.00075 -0.00139 -0.00064 1.97514 A105 1.96599 -0.00002 -0.00081 0.00024 -0.00058 1.96541 A106 1.98705 0.00023 0.00085 -0.00093 -0.00009 1.98697 A107 1.99804 0.00143 -0.00068 0.00048 -0.00020 1.99784 A108 3.15787 -0.00003 -0.00012 -0.00016 -0.00028 3.15760 A109 3.14039 -0.00008 -0.00016 -0.00049 -0.00064 3.13975 D1 -0.00339 0.00002 -0.00018 0.00017 -0.00002 -0.00341 D2 -3.13983 0.00002 -0.00062 0.00062 -0.00002 -3.13985 D3 3.13898 -0.00004 -0.00084 -0.00034 -0.00116 3.13781 D4 0.00254 -0.00004 -0.00128 0.00011 -0.00117 0.00137 D5 0.00562 -0.00003 -0.00035 0.00011 -0.00022 0.00541 D6 -3.13458 -0.00009 -0.00107 -0.00024 -0.00129 -3.13587 D7 -3.13675 0.00003 0.00031 0.00062 0.00093 -3.13582 D8 0.00624 -0.00002 -0.00042 0.00026 -0.00014 0.00610 D9 -0.00609 0.00005 0.00056 0.00092 0.00146 -0.00463 D10 -3.12779 -0.00001 -0.00037 -0.00001 -0.00040 -3.12819 D11 3.13037 0.00005 0.00100 0.00047 0.00147 3.13183 D12 0.00867 -0.00001 0.00007 -0.00046 -0.00040 0.00827 D13 0.00162 -0.00003 0.00047 -0.00148 -0.00099 0.00062 D14 -3.11515 -0.00014 -0.00178 -0.00067 -0.00242 -3.11758 D15 -3.14136 0.00003 0.00119 -0.00113 0.00007 -3.14129 D16 0.02505 -0.00008 -0.00106 -0.00032 -0.00135 0.02370 D17 0.01325 -0.00011 -0.00040 -0.00226 -0.00266 0.01060 D18 3.11088 -0.00004 -0.00083 -0.00083 -0.00165 3.10922 D19 3.13502 -0.00005 0.00057 -0.00134 -0.00079 3.13422 D20 -0.05055 0.00002 0.00013 0.00009 0.00021 -0.05034 D21 -0.01102 0.00010 -0.00011 0.00255 0.00242 -0.00860 D22 -3.10950 0.00002 0.00028 0.00116 0.00145 -3.10805 D23 3.10582 0.00021 0.00209 0.00174 0.00385 3.10967 D24 0.00735 0.00013 0.00247 0.00035 0.00287 0.01022 D25 -2.95666 -0.00001 0.00031 -0.00418 -0.00387 -2.96053 D26 1.22746 -0.00003 0.00129 -0.00492 -0.00363 1.22383 D27 -0.85237 0.00001 0.00084 -0.00373 -0.00288 -0.85525 D28 1.20926 0.00002 -0.00063 -0.00305 -0.00369 1.20557 D29 -0.88981 0.00001 0.00035 -0.00379 -0.00345 -0.89326 D30 -2.96964 0.00004 -0.00010 -0.00260 -0.00270 -2.97234 D31 -0.83968 -0.00002 -0.00008 -0.00354 -0.00362 -0.84330 D32 -2.93875 -0.00004 0.00090 -0.00427 -0.00338 -2.94213 D33 1.26461 -0.00000 0.00045 -0.00309 -0.00263 1.26198 D34 3.13005 0.00008 0.00309 0.00821 0.01130 3.14135 D35 -1.07063 0.00006 0.00369 0.00698 0.01072 -1.05990 D36 1.05619 0.00010 0.00284 0.00810 0.01088 1.06707 D37 -3.04143 -0.00009 -0.01352 0.00008 -0.01343 -3.05487 D38 1.14505 -0.00014 -0.01382 0.00155 -0.01228 1.13278 D39 -0.93520 -0.00003 -0.01291 0.00134 -0.01158 -0.94677 D40 1.14546 0.00004 -0.01250 -0.00027 -0.01277 1.13269 D41 -0.95124 -0.00002 -0.01280 0.00119 -0.01161 -0.96285 D42 -3.03149 0.00010 -0.01189 0.00098 -0.01091 -3.04240 D43 -0.94392 -0.00005 -0.01331 -0.00035 -0.01365 -0.95758 D44 -3.04062 -0.00010 -0.01361 0.00111 -0.01250 -3.05312 D45 1.16231 0.00001 -0.01271 0.00090 -0.01180 1.15052 D46 3.03654 -0.00008 -0.00444 -0.02430 -0.02873 3.00781 D47 -1.14752 -0.00033 -0.00527 -0.02418 -0.02947 -1.17699 D48 0.95163 -0.00007 -0.00486 -0.02314 -0.02800 0.92363 D49 0.71731 0.00020 0.01176 0.00468 0.01641 0.73372 D50 -1.36612 0.00009 0.01251 0.00193 0.01444 -1.35168 D51 2.80701 -0.00009 0.01230 0.00168 0.01396 2.82097 D52 -2.46813 0.00028 0.01130 0.00611 0.01742 -2.45071 D53 1.73163 0.00017 0.01205 0.00336 0.01544 1.74708 D54 -0.37842 -0.00002 0.01184 0.00311 0.01497 -0.36345 D55 -3.07647 -0.00002 -0.00190 -0.00091 -0.00281 -3.07928 D56 1.09310 -0.00002 -0.00268 -0.00055 -0.00323 1.08987 D57 -1.01652 0.00000 -0.00261 -0.00033 -0.00294 -1.01945 D58 -0.98549 -0.00001 -0.00231 -0.00071 -0.00302 -0.98851 D59 -3.09910 -0.00001 -0.00310 -0.00035 -0.00344 -3.10255 D60 1.07447 0.00001 -0.00302 -0.00013 -0.00315 1.07132 D61 1.10967 -0.00000 -0.00342 0.00009 -0.00333 1.10634 D62 -1.00395 -0.00000 -0.00421 0.00045 -0.00374 -1.00769 D63 -3.11356 0.00002 -0.00413 0.00067 -0.00345 -3.11701 D64 -3.03697 0.00005 -0.00016 0.00048 0.00033 -3.03664 D65 1.10534 0.00002 0.00014 -0.00007 0.00006 1.10540 D66 -0.97767 -0.00001 0.00131 -0.00161 -0.00029 -0.97795 D67 -3.06672 -0.00004 -0.00290 -0.00273 -0.00563 -3.07235 D68 1.10024 0.00002 -0.00387 -0.00207 -0.00593 1.09431 D69 -1.00785 -0.00001 -0.00397 -0.00233 -0.00630 -1.01415 D70 -0.97657 -0.00005 -0.00250 -0.00334 -0.00584 -0.98241 D71 -3.09279 0.00001 -0.00347 -0.00268 -0.00614 -3.09893 D72 1.08231 -0.00002 -0.00357 -0.00294 -0.00651 1.07579 D73 1.11322 0.00001 -0.00360 -0.00249 -0.00610 1.10712 D74 -1.00300 0.00007 -0.00457 -0.00183 -0.00639 -1.00940 D75 -3.11110 0.00004 -0.00467 -0.00209 -0.00676 -3.11786 D76 -3.04228 0.00028 0.00246 0.00158 0.00404 -3.03824 D77 1.10605 0.00006 0.00128 0.00246 0.00372 1.10977 D78 -0.97461 0.00002 0.00202 0.00089 0.00290 -0.97171 D79 0.93331 -0.00001 0.00415 0.00037 0.00453 0.93784 D80 3.07939 0.00004 0.00544 0.00043 0.00585 3.08524 D81 -1.13575 -0.00003 0.00486 0.00011 0.00496 -1.13079 D82 3.03161 0.00002 0.00524 0.00084 0.00608 3.03770 D83 -1.10550 0.00007 0.00652 0.00090 0.00741 -1.09809 D84 0.96255 0.00001 0.00594 0.00058 0.00652 0.96907 D85 -1.13096 -0.00001 0.00534 0.00063 0.00599 -1.12498 D86 1.01511 0.00004 0.00663 0.00069 0.00731 1.02242 D87 3.08316 -0.00002 0.00605 0.00037 0.00642 3.08958 D88 2.94669 -0.00011 -0.01723 -0.00633 -0.02359 2.92310 D89 0.84420 -0.00005 -0.01705 -0.00591 -0.02295 0.82125 D90 -1.24994 -0.00009 -0.01750 -0.00651 -0.02399 -1.27394 D91 0.92877 -0.00004 0.00262 0.00241 0.00503 0.93380 D92 3.07128 -0.00000 0.00370 0.00309 0.00677 3.07806 D93 -1.14171 -0.00005 0.00315 0.00258 0.00573 -1.13598 D94 3.02193 0.00005 0.00408 0.00269 0.00678 3.02870 D95 -1.11874 0.00009 0.00516 0.00337 0.00851 -1.11023 D96 0.95145 0.00005 0.00461 0.00286 0.00748 0.95893 D97 -1.13603 -0.00001 0.00391 0.00312 0.00704 -1.12899 D98 1.00649 0.00003 0.00498 0.00380 0.00878 1.01526 D99 3.07668 -0.00001 0.00444 0.00329 0.00774 3.08441 D100 2.98270 -0.00014 -0.02000 -0.00850 -0.02853 2.95417 D101 0.87802 -0.00008 -0.02001 -0.00715 -0.02714 0.85088 D102 -1.21757 -0.00009 -0.01999 -0.00843 -0.02841 -1.24598 D103 -0.92518 0.00002 -0.00305 -0.00059 -0.00364 -0.92882 D104 -3.05046 0.00000 -0.00341 -0.00079 -0.00420 -3.05465 D105 1.12509 0.00004 -0.00425 -0.00011 -0.00435 1.12073 D106 -3.02025 -0.00002 -0.00400 -0.00080 -0.00480 -3.02505 D107 1.13766 -0.00003 -0.00436 -0.00100 -0.00536 1.13230 D108 -0.96998 0.00001 -0.00520 -0.00032 -0.00552 -0.97550 D109 1.14288 0.00000 -0.00368 -0.00067 -0.00437 1.13851 D110 -0.98240 -0.00001 -0.00404 -0.00088 -0.00492 -0.98733 D111 -3.09004 0.00003 -0.00488 -0.00020 -0.00508 -3.09512 D112 -3.11694 -0.00002 0.00844 0.00178 0.01026 -3.10668 D113 -0.98135 0.00004 0.00852 0.00157 0.01009 -0.97126 D114 1.12021 0.00005 0.00863 0.00193 0.01051 1.13072 D115 -0.93215 0.00002 -0.00188 -0.00003 -0.00190 -0.93405 D116 -3.05540 -0.00002 -0.00350 0.00038 -0.00311 -3.05851 D117 1.11618 0.00006 -0.00419 0.00174 -0.00245 1.11373 D118 -3.02270 -0.00003 -0.00301 -0.00105 -0.00405 -3.02676 D119 1.13724 -0.00007 -0.00462 -0.00065 -0.00526 1.13197 D120 -0.97437 0.00001 -0.00532 0.00072 -0.00460 -0.97897 D121 1.13804 0.00002 -0.00212 -0.00049 -0.00261 1.13543 D122 -0.98521 -0.00002 -0.00374 -0.00008 -0.00382 -0.98903 D123 -3.09681 0.00005 -0.00443 0.00128 -0.00316 -3.09997 D124 -3.10968 0.00005 0.01239 0.00629 0.01873 -3.09095 D125 -0.97614 0.00011 0.01252 0.00715 0.01965 -0.95649 D126 1.12629 0.00008 0.01214 0.00683 0.01894 1.14523 D127 0.98631 0.00002 0.00012 0.00115 0.00126 0.98757 D128 3.05799 0.00009 0.00034 0.00158 0.00190 3.05989 D129 -1.12332 -0.00001 0.00038 0.00050 0.00087 -1.12244 D130 3.05675 0.00007 0.00089 0.00225 0.00313 3.05989 D131 -1.15475 0.00015 0.00110 0.00268 0.00377 -1.15098 D132 0.94713 0.00004 0.00114 0.00160 0.00275 0.94987 D133 -1.08487 0.00001 0.00011 0.00184 0.00195 -1.08292 D134 0.98681 0.00009 0.00032 0.00227 0.00259 0.98940 D135 3.08869 -0.00002 0.00037 0.00119 0.00157 3.09025 D136 3.08333 -0.00007 -0.00657 -0.01108 -0.01767 3.06566 D137 0.99179 -0.00009 -0.00652 -0.01145 -0.01799 0.97381 D138 -1.11251 -0.00008 -0.00521 -0.01194 -0.01711 -1.12961 D139 1.01103 -0.00007 0.00090 -0.00237 -0.00147 1.00956 D140 3.07563 0.00008 0.00141 -0.00173 -0.00039 3.07524 D141 -1.10163 0.00003 0.00063 -0.00121 -0.00056 -1.10219 D142 3.07670 -0.00009 0.00178 -0.00297 -0.00117 3.07553 D143 -1.14189 0.00006 0.00229 -0.00233 -0.00009 -1.14198 D144 0.96404 0.00001 0.00152 -0.00181 -0.00026 0.96378 D145 -1.05756 -0.00009 0.00162 -0.00302 -0.00139 -1.05895 D146 1.00704 0.00006 0.00213 -0.00238 -0.00031 1.00673 D147 3.11297 0.00001 0.00135 -0.00187 -0.00048 3.11249 D148 -3.12781 0.00009 0.00344 0.00245 0.00587 -3.12194 D149 1.07608 -0.00001 0.00282 0.00259 0.00540 1.08148 D150 -1.03661 -0.00001 0.00422 0.00137 0.00561 -1.03100 D151 -1.11178 -0.00002 0.00102 -0.00005 0.00096 -1.11082 D152 3.11406 0.00009 0.00134 0.00015 0.00147 3.11553 D153 1.00117 0.00001 0.00109 0.00001 0.00109 1.00227 D154 2.97313 -0.00007 -0.00379 -0.00048 -0.00425 2.96887 D155 -1.22828 -0.00001 -0.00411 0.00026 -0.00384 -1.23212 D156 0.87631 0.00006 -0.00401 0.00081 -0.00321 0.87310 D157 -1.13475 0.00003 -0.00008 0.00054 0.00045 -1.13429 D158 3.10133 0.00013 -0.00113 0.00043 -0.00071 3.10061 D159 0.98648 -0.00005 0.00179 -0.00186 -0.00008 0.98640 D160 -3.07806 0.00019 0.00254 0.00921 0.01184 -3.06623 D161 -1.00194 0.00019 0.00302 0.00937 0.01232 -0.98961 D162 1.10170 0.00029 0.00081 0.01086 0.01166 1.11336 D163 3.03812 0.00007 0.00232 0.00760 0.00993 3.04805 D164 -1.09238 0.00013 0.00189 0.00904 0.01092 -1.08146 D165 1.02807 0.00020 0.00199 0.00841 0.01041 1.03848 Item Value Threshold Converged? Maximum Force 0.001429 0.002500 YES RMS Force 0.000131 0.001667 YES Maximum Displacement 0.246940 0.010000 NO RMS Displacement 0.051538 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761933 -3.293394 2.844593 2 6 0 3.994049 -3.262664 2.186109 3 6 0 1.633698 -2.739579 2.237913 4 6 0 4.097638 -2.683522 0.922638 5 6 0 1.735008 -2.161241 0.971495 6 6 0 -5.459899 1.491421 1.067350 7 6 0 -0.723569 1.564658 -0.563388 8 6 0 3.925656 -2.204138 -1.989031 9 6 0 2.966578 -2.135057 0.305464 10 6 0 -4.728109 0.595111 0.084978 11 6 0 0.683856 1.702653 -0.019833 12 6 0 -5.128480 -0.883258 0.217940 13 6 0 1.218755 3.139381 -0.136625 14 6 0 -4.286556 -1.725267 -0.739343 15 6 0 2.672035 3.185121 0.337051 16 6 0 -2.798885 -1.474780 -0.528350 17 6 0 3.524501 2.153818 -0.394974 18 6 0 -2.526406 0.027818 -0.611530 19 6 0 2.859580 0.783971 -0.250365 20 6 0 3.061518 -1.460596 -1.053998 21 7 0 4.595734 -2.804507 -2.720961 22 8 0 -5.206874 2.842162 0.705487 23 8 0 -6.508541 -1.021731 -0.079327 24 8 0 0.406395 3.993376 0.648895 25 8 0 -4.639500 -3.087045 -0.524967 26 8 0 3.138001 4.511096 0.127468 27 8 0 -2.102632 -2.203802 -1.530631 28 8 0 4.819582 2.193519 0.185283 29 8 0 -3.323737 0.717470 0.335422 30 8 0 1.540264 0.830123 -0.768846 31 8 0 -1.179750 0.230962 -0.308372 32 8 0 3.612872 -0.127658 -1.003193 33 1 0 2.682614 -3.748483 3.827994 34 1 0 4.873679 -3.694398 2.655155 35 1 0 0.674860 -2.756394 2.748254 36 1 0 5.053449 -2.671064 0.405795 37 1 0 0.860986 -1.709503 0.507586 38 1 0 -5.096588 1.266789 2.082689 39 1 0 -6.530118 1.246857 1.018489 40 1 0 -0.729838 1.759284 -1.646089 41 1 0 -1.372541 2.289474 -0.063962 42 1 0 -4.961299 0.939364 -0.935106 43 1 0 0.682407 1.404498 1.039845 44 1 0 -4.915856 -1.213562 1.248242 45 1 0 1.193700 3.438295 -1.197508 46 1 0 -4.542282 -1.428677 -1.770146 47 1 0 2.689661 2.943721 1.412991 48 1 0 -2.510610 -1.808646 0.479987 49 1 0 3.558060 2.397732 -1.466945 50 1 0 -2.753291 0.397345 -1.629381 51 1 0 2.829463 0.481051 0.808950 52 1 0 2.061173 -1.400575 -1.496444 53 1 0 -5.676425 3.408683 1.335554 54 1 0 -6.663099 -1.976534 -0.179895 55 1 0 0.872601 4.845752 0.688117 56 1 0 -4.077064 -3.616387 -1.114125 57 1 0 4.074281 4.521086 0.386645 58 1 0 -1.161850 -1.984617 -1.433954 59 1 0 5.367766 1.549951 -0.292327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671034 0.0786422 0.0610539 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3487.1151262174 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.47388862 A.U. after 11 cycles Convg = 0.6886D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000943664 RMS 0.000093899 Step number 8 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.76D-01 RLast= 1.22D-01 DXMaxT set to 5.34D-01 Eigenvalues --- 0.00226 0.00239 0.00361 0.00495 0.00529 Eigenvalues --- 0.00537 0.00570 0.00888 0.01048 0.01161 Eigenvalues --- 0.01208 0.01309 0.01312 0.01328 0.01338 Eigenvalues --- 0.01344 0.01348 0.01352 0.01355 0.01475 Eigenvalues --- 0.01578 0.01899 0.01930 0.01969 0.01998 Eigenvalues --- 0.02006 0.02012 0.02016 0.02247 0.02819 Eigenvalues --- 0.02837 0.03098 0.03101 0.04364 0.04377 Eigenvalues --- 0.04670 0.04736 0.04746 0.04811 0.04836 Eigenvalues --- 0.04857 0.05189 0.05195 0.05303 0.05360 Eigenvalues --- 0.05494 0.05643 0.05782 0.05833 0.05883 Eigenvalues --- 0.06072 0.06229 0.06252 0.06478 0.06557 Eigenvalues --- 0.06699 0.06739 0.07001 0.07025 0.07238 Eigenvalues --- 0.07810 0.07853 0.07882 0.08991 0.09097 Eigenvalues --- 0.10930 0.10973 0.10998 0.11114 0.11290 Eigenvalues --- 0.11452 0.12801 0.13606 0.13626 0.13892 Eigenvalues --- 0.13945 0.15758 0.15984 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16013 0.16030 0.16061 0.16172 0.16414 Eigenvalues --- 0.17059 0.17162 0.18382 0.18614 0.19158 Eigenvalues --- 0.19376 0.20018 0.20170 0.20532 0.22000 Eigenvalues --- 0.22008 0.22193 0.22509 0.23451 0.23784 Eigenvalues --- 0.24976 0.25003 0.25094 0.25372 0.25697 Eigenvalues --- 0.25982 0.26411 0.26434 0.26565 0.26795 Eigenvalues --- 0.27379 0.27690 0.28352 0.29539 0.31894 Eigenvalues --- 0.33172 0.34077 0.34124 0.34176 0.34218 Eigenvalues --- 0.34263 0.34325 0.34346 0.34361 0.34363 Eigenvalues --- 0.34392 0.34394 0.34441 0.34475 0.34590 Eigenvalues --- 0.34632 0.37651 0.37811 0.38088 0.38226 Eigenvalues --- 0.38999 0.39442 0.39646 0.39941 0.40232 Eigenvalues --- 0.41113 0.41408 0.41415 0.41548 0.41580 Eigenvalues --- 0.41598 0.41651 0.42750 0.43146 0.43829 Eigenvalues --- 0.43883 0.43921 0.43952 0.43984 0.44271 Eigenvalues --- 0.44665 0.45612 0.49418 0.51135 0.51177 Eigenvalues --- 0.51202 0.51251 0.51325 0.51364 0.51608 Eigenvalues --- 1.344651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.87959 0.15031 -0.00960 0.00670 -0.02850 DIIS coeff's: 0.00588 -0.00773 0.00335 Cosine: 0.991 > 0.500 Length: 0.946 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01789660 RMS(Int)= 0.00004656 Iteration 2 RMS(Cart)= 0.00014472 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64065 -0.00010 -0.00000 -0.00010 -0.00010 2.64055 R2 2.63729 -0.00005 0.00002 -0.00012 -0.00011 2.63719 R3 2.05318 0.00004 -0.00005 0.00003 -0.00002 2.05316 R4 2.63378 0.00005 0.00004 0.00004 0.00009 2.63386 R5 2.05290 0.00003 -0.00004 0.00001 -0.00003 2.05286 R6 2.63788 -0.00002 0.00001 -0.00002 -0.00001 2.63787 R7 2.05285 0.00003 -0.00004 -0.00000 -0.00004 2.05282 R8 2.64630 0.00001 0.00006 0.00001 0.00007 2.64637 R9 2.05351 0.00005 -0.00006 0.00006 0.00000 2.05351 R10 2.64632 -0.00014 0.00009 -0.00044 -0.00035 2.64597 R11 2.05554 -0.00010 -0.00009 -0.00015 -0.00024 2.05530 R12 2.86837 -0.00018 0.00028 -0.00071 -0.00043 2.86793 R13 2.68545 0.00013 -0.00007 0.00022 0.00016 2.68561 R14 2.08159 0.00001 0.00002 -0.00001 0.00001 2.08160 R15 2.07661 0.00001 -0.00003 0.00008 0.00005 2.07666 R16 2.86301 0.00001 0.00020 -0.00025 -0.00005 2.86296 R17 2.70692 0.00001 0.00004 0.00016 0.00020 2.70711 R18 2.07884 0.00003 -0.00000 -0.00001 -0.00001 2.07883 R19 2.06659 -0.00001 -0.00002 0.00002 0.00000 2.06659 R20 2.78623 -0.00052 0.00001 -0.00076 -0.00075 2.78548 R21 2.19173 0.00011 -0.00005 0.00011 0.00007 2.19180 R22 2.87341 0.00031 0.00017 0.00036 0.00053 2.87394 R23 2.90524 -0.00006 -0.00001 0.00005 0.00004 2.90528 R24 2.70564 -0.00010 0.00001 -0.00006 -0.00005 2.70560 R25 2.08167 0.00008 -0.00001 0.00015 0.00014 2.08181 R26 2.90548 -0.00005 -0.00007 0.00030 0.00023 2.90571 R27 2.70948 -0.00014 0.00007 -0.00022 -0.00015 2.70932 R28 2.08026 0.00003 0.00000 -0.00002 -0.00002 2.08024 R29 2.88714 -0.00015 0.00010 -0.00023 -0.00013 2.88701 R30 2.68055 0.00007 -0.00000 0.00004 0.00004 2.68059 R31 2.08370 -0.00001 0.00000 -0.00005 -0.00004 2.08366 R32 2.88979 -0.00013 0.00008 -0.00017 -0.00008 2.88970 R33 2.67667 0.00008 0.00001 0.00003 0.00004 2.67671 R34 2.08338 -0.00000 -0.00000 -0.00000 -0.00000 2.08337 R35 2.87861 -0.00012 0.00012 -0.00040 -0.00028 2.87833 R36 2.68911 0.00005 -0.00001 0.00005 0.00004 2.68914 R37 2.08377 -0.00001 0.00000 0.00000 0.00001 2.08378 R38 2.88215 -0.00008 0.00004 -0.00018 -0.00014 2.88202 R39 2.68531 0.00008 0.00000 0.00006 0.00006 2.68538 R40 2.08405 -0.00001 -0.00000 0.00002 0.00001 2.08406 R41 2.89008 -0.00011 0.00017 -0.00056 -0.00039 2.88970 R42 2.68634 0.00007 -0.00002 0.00005 0.00003 2.68638 R43 2.07983 0.00002 -0.00000 0.00006 0.00006 2.07989 R44 2.89042 -0.00013 0.00020 -0.00066 -0.00046 2.88997 R45 2.68282 0.00024 -0.00008 0.00048 0.00040 2.68322 R46 2.07848 -0.00002 0.00001 -0.00006 -0.00005 2.07843 R47 2.67787 -0.00037 0.00015 -0.00097 -0.00082 2.67704 R48 2.63659 -0.00002 0.00007 0.00010 0.00017 2.63676 R49 2.09073 0.00007 0.00000 0.00010 0.00011 2.09084 R50 2.68018 -0.00009 0.00010 -0.00040 -0.00029 2.67989 R51 2.64917 -0.00028 0.00019 -0.00075 -0.00056 2.64861 R52 2.08283 0.00007 -0.00001 0.00013 0.00012 2.08295 R53 2.72756 0.00042 0.00006 0.00050 0.00056 2.72812 R54 2.07014 0.00005 -0.00006 0.00017 0.00011 2.07025 R55 1.83061 -0.00007 0.00004 -0.00013 -0.00008 1.83052 R56 1.83766 -0.00011 0.00003 -0.00013 -0.00010 1.83755 R57 1.83744 -0.00011 0.00003 -0.00013 -0.00010 1.83735 R58 1.83571 -0.00009 0.00003 -0.00013 -0.00010 1.83561 R59 1.83595 -0.00006 0.00002 -0.00004 -0.00002 1.83593 R60 1.83455 -0.00001 0.00001 0.00004 0.00004 1.83460 R61 1.83488 -0.00006 0.00003 -0.00012 -0.00009 1.83479 A1 2.09352 -0.00005 0.00000 -0.00014 -0.00013 2.09339 A2 2.09451 0.00001 0.00000 -0.00001 -0.00001 2.09450 A3 2.09516 0.00004 -0.00001 0.00015 0.00014 2.09530 A4 2.09654 -0.00001 -0.00000 -0.00004 -0.00004 2.09650 A5 2.09642 0.00001 0.00001 -0.00001 -0.00001 2.09642 A6 2.09021 0.00000 -0.00000 0.00005 0.00005 2.09026 A7 2.09454 0.00008 0.00001 0.00021 0.00022 2.09476 A8 2.09808 -0.00001 -0.00002 0.00002 -0.00000 2.09808 A9 2.09057 -0.00007 0.00001 -0.00022 -0.00022 2.09035 A10 2.09699 0.00002 0.00003 0.00001 0.00004 2.09703 A11 2.09590 -0.00001 0.00001 -0.00002 -0.00001 2.09589 A12 2.09015 -0.00001 -0.00004 0.00002 -0.00003 2.09012 A13 2.09794 -0.00002 0.00002 -0.00010 -0.00008 2.09786 A14 2.09517 0.00001 -0.00002 0.00008 0.00005 2.09522 A15 2.08984 0.00001 0.00001 0.00002 0.00003 2.08987 A16 1.88665 -0.00012 0.00016 -0.00057 -0.00041 1.88624 A17 1.89350 0.00011 0.00002 0.00068 0.00070 1.89420 A18 1.88529 -0.00001 -0.00010 0.00003 -0.00007 1.88523 A19 1.94961 0.00001 0.00009 -0.00012 -0.00002 1.94959 A20 1.95371 0.00004 -0.00010 -0.00012 -0.00021 1.95350 A21 1.89317 -0.00002 -0.00009 0.00013 0.00004 1.89321 A22 1.89313 -0.00001 0.00014 -0.00029 -0.00015 1.89298 A23 1.92015 -0.00002 0.00018 -0.00058 -0.00039 1.91975 A24 1.90399 0.00001 -0.00004 0.00020 0.00016 1.90415 A25 1.91572 -0.00002 0.00003 -0.00060 -0.00057 1.91515 A26 1.92496 0.00000 -0.00022 0.00050 0.00027 1.92523 A27 1.90586 0.00004 -0.00009 0.00076 0.00067 1.90653 A28 2.08678 -0.00002 -0.00006 0.00006 -0.00000 2.08678 A29 2.11453 -0.00008 -0.00006 -0.00009 -0.00015 2.11437 A30 2.08109 0.00010 0.00014 0.00003 0.00017 2.08126 A31 1.96742 -0.00002 -0.00007 0.00014 0.00006 1.96749 A32 1.88517 0.00001 0.00001 0.00004 0.00005 1.88522 A33 1.88886 0.00001 0.00021 -0.00024 -0.00002 1.88884 A34 1.89916 0.00001 -0.00012 0.00023 0.00010 1.89926 A35 1.90231 -0.00001 -0.00009 -0.00001 -0.00009 1.90221 A36 1.92081 0.00000 0.00007 -0.00018 -0.00010 1.92071 A37 1.96173 0.00003 -0.00013 0.00065 0.00052 1.96224 A38 1.88812 0.00001 0.00006 -0.00019 -0.00012 1.88800 A39 1.89597 -0.00002 0.00024 -0.00072 -0.00048 1.89549 A40 1.89776 -0.00002 0.00001 0.00015 0.00016 1.89792 A41 1.90358 0.00002 -0.00018 0.00044 0.00026 1.90384 A42 1.91648 -0.00001 0.00000 -0.00037 -0.00037 1.91611 A43 1.90950 -0.00004 0.00002 -0.00002 -0.00001 1.90949 A44 1.90616 -0.00006 -0.00012 0.00003 -0.00009 1.90607 A45 1.89510 0.00003 -0.00002 -0.00009 -0.00011 1.89499 A46 1.92947 0.00007 0.00002 0.00024 0.00026 1.92973 A47 1.89031 -0.00000 -0.00006 0.00026 0.00020 1.89052 A48 1.93283 -0.00000 0.00016 -0.00042 -0.00026 1.93257 A49 1.91245 -0.00002 0.00001 -0.00004 -0.00004 1.91241 A50 1.89837 0.00001 -0.00018 0.00056 0.00039 1.89875 A51 1.89499 -0.00002 0.00001 -0.00035 -0.00034 1.89466 A52 1.93396 0.00001 0.00007 -0.00019 -0.00012 1.93384 A53 1.88762 0.00001 -0.00006 0.00040 0.00034 1.88796 A54 1.93601 0.00000 0.00015 -0.00039 -0.00024 1.93577 A55 1.93989 0.00000 -0.00000 -0.00013 -0.00013 1.93975 A56 1.87165 -0.00005 -0.00010 -0.00012 -0.00022 1.87143 A57 1.88567 -0.00002 0.00002 -0.00020 -0.00018 1.88549 A58 1.95921 0.00004 -0.00005 0.00032 0.00027 1.95948 A59 1.88782 -0.00000 -0.00002 0.00026 0.00023 1.88806 A60 1.91846 0.00002 0.00017 -0.00016 0.00001 1.91847 A61 1.94151 -0.00000 -0.00012 0.00045 0.00032 1.94183 A62 1.86906 0.00000 -0.00015 0.00050 0.00035 1.86940 A63 1.88687 -0.00000 0.00007 -0.00027 -0.00019 1.88668 A64 1.95724 -0.00002 -0.00002 -0.00024 -0.00026 1.95698 A65 1.88737 -0.00000 0.00003 -0.00006 -0.00003 1.88735 A66 1.92080 0.00002 0.00020 -0.00039 -0.00019 1.92061 A67 1.90501 -0.00004 0.00002 -0.00025 -0.00023 1.90478 A68 1.87166 -0.00002 -0.00015 0.00049 0.00033 1.87199 A69 1.91009 -0.00001 0.00005 -0.00044 -0.00039 1.90970 A70 1.95870 0.00005 -0.00001 0.00010 0.00009 1.95880 A71 1.87675 0.00003 -0.00009 0.00046 0.00037 1.87712 A72 1.94132 -0.00001 0.00018 -0.00039 -0.00021 1.94111 A73 1.89361 0.00004 0.00006 0.00009 0.00015 1.89376 A74 1.87004 -0.00004 -0.00003 -0.00039 -0.00042 1.86962 A75 1.91228 -0.00004 0.00000 -0.00018 -0.00017 1.91210 A76 1.96380 -0.00003 -0.00005 0.00010 0.00006 1.96386 A77 1.87970 0.00006 -0.00013 0.00076 0.00063 1.88033 A78 1.94369 0.00001 0.00015 -0.00040 -0.00025 1.94344 A79 1.91938 0.00007 -0.00004 0.00018 0.00014 1.91952 A80 1.87884 -0.00011 0.00009 -0.00065 -0.00056 1.87828 A81 1.91947 -0.00001 0.00011 -0.00041 -0.00030 1.91917 A82 1.90394 0.00003 -0.00015 0.00084 0.00069 1.90463 A83 1.91436 -0.00001 -0.00003 0.00006 0.00003 1.91439 A84 1.92751 0.00003 0.00003 -0.00002 0.00001 1.92753 A85 1.91843 -0.00009 -0.00014 -0.00075 -0.00089 1.91754 A86 1.87342 -0.00022 -0.00016 -0.00063 -0.00079 1.87263 A87 1.92718 0.00000 0.00017 -0.00017 -0.00001 1.92717 A88 1.90148 0.00017 -0.00001 0.00043 0.00042 1.90190 A89 1.91227 0.00006 0.00010 0.00085 0.00095 1.91322 A90 1.93059 0.00008 0.00004 0.00025 0.00028 1.93087 A91 1.96048 -0.00017 -0.00030 -0.00019 -0.00049 1.95999 A92 1.83813 -0.00020 -0.00044 -0.00012 -0.00056 1.83757 A93 1.88251 0.00005 0.00003 -0.00012 -0.00009 1.88242 A94 1.98451 0.00038 0.00022 0.00049 0.00071 1.98522 A95 1.90539 0.00002 0.00030 0.00011 0.00041 1.90581 A96 1.88856 -0.00010 0.00018 -0.00021 -0.00003 1.88853 A97 1.87963 0.00005 0.00002 0.00025 0.00027 1.87990 A98 1.84643 0.00005 -0.00003 0.00025 0.00022 1.84665 A99 1.85034 0.00009 -0.00002 0.00045 0.00044 1.85078 A100 1.86137 0.00004 -0.00002 0.00021 0.00019 1.86156 A101 1.86112 0.00004 0.00001 0.00009 0.00010 1.86121 A102 1.86360 -0.00002 0.00013 -0.00048 -0.00035 1.86325 A103 1.87071 -0.00003 -0.00001 -0.00008 -0.00009 1.87062 A104 1.97514 -0.00002 0.00009 -0.00066 -0.00057 1.97457 A105 1.96541 0.00006 0.00003 0.00000 0.00002 1.96543 A106 1.98697 0.00029 0.00010 0.00087 0.00097 1.98794 A107 1.99784 0.00094 0.00059 0.00111 0.00170 1.99954 A108 3.15760 0.00005 0.00001 0.00011 0.00012 3.15771 A109 3.13975 -0.00004 0.00004 -0.00027 -0.00023 3.13952 D1 -0.00341 0.00001 -0.00001 0.00044 0.00043 -0.00298 D2 -3.13985 0.00001 0.00011 0.00008 0.00019 -3.13966 D3 3.13781 0.00000 -0.00010 0.00023 0.00013 3.13794 D4 0.00137 -0.00000 0.00002 -0.00013 -0.00011 0.00126 D5 0.00541 -0.00002 -0.00012 -0.00032 -0.00044 0.00496 D6 -3.13587 -0.00002 -0.00013 -0.00028 -0.00041 -3.13628 D7 -3.13582 -0.00000 -0.00004 -0.00011 -0.00014 -3.13596 D8 0.00610 -0.00000 -0.00004 -0.00007 -0.00011 0.00599 D9 -0.00463 -0.00000 0.00009 -0.00035 -0.00026 -0.00489 D10 -3.12819 0.00000 0.00026 -0.00059 -0.00034 -3.12853 D11 3.13183 -0.00000 -0.00003 0.00001 -0.00003 3.13181 D12 0.00827 0.00000 0.00013 -0.00023 -0.00010 0.00817 D13 0.00062 0.00001 0.00018 0.00011 0.00029 0.00091 D14 -3.11758 0.00000 -0.00009 0.00034 0.00025 -3.11732 D15 -3.14129 0.00001 0.00019 0.00007 0.00026 -3.14103 D16 0.02370 0.00000 -0.00008 0.00030 0.00022 0.02392 D17 0.01060 -0.00000 -0.00003 0.00014 0.00011 0.01071 D18 3.10922 0.00003 0.00056 -0.00002 0.00054 3.10976 D19 3.13422 -0.00001 -0.00020 0.00038 0.00019 3.13441 D20 -0.05034 0.00003 0.00040 0.00022 0.00062 -0.04972 D21 -0.00860 -0.00000 -0.00010 -0.00002 -0.00012 -0.00872 D22 -3.10805 -0.00003 -0.00068 0.00014 -0.00054 -3.10859 D23 3.10967 0.00001 0.00016 -0.00025 -0.00009 3.10958 D24 0.01022 -0.00002 -0.00041 -0.00009 -0.00050 0.00972 D25 -2.96053 0.00003 0.00135 0.00136 0.00271 -2.95782 D26 1.22383 0.00002 0.00155 0.00096 0.00251 1.22634 D27 -0.85525 0.00001 0.00134 0.00128 0.00262 -0.85263 D28 1.20557 0.00003 0.00112 0.00145 0.00257 1.20814 D29 -0.89326 0.00002 0.00132 0.00105 0.00237 -0.89089 D30 -2.97234 0.00001 0.00111 0.00137 0.00248 -2.96986 D31 -0.84330 -0.00000 0.00127 0.00091 0.00219 -0.84111 D32 -2.94213 -0.00001 0.00147 0.00051 0.00198 -2.94014 D33 1.26198 -0.00002 0.00126 0.00083 0.00209 1.26407 D34 3.14135 0.00002 -0.00072 0.00570 0.00499 -3.13685 D35 -1.05990 0.00008 -0.00054 0.00610 0.00557 -1.05433 D36 1.06707 0.00008 -0.00064 0.00610 0.00546 1.07253 D37 -3.05487 -0.00003 0.00267 -0.00952 -0.00685 -3.06172 D38 1.13278 -0.00002 0.00270 -0.00999 -0.00729 1.12548 D39 -0.94677 -0.00001 0.00252 -0.00904 -0.00652 -0.95329 D40 1.13269 0.00002 0.00244 -0.00827 -0.00583 1.12685 D41 -0.96285 0.00002 0.00246 -0.00874 -0.00627 -0.96913 D42 -3.04240 0.00004 0.00229 -0.00778 -0.00550 -3.04790 D43 -0.95758 -0.00002 0.00246 -0.00897 -0.00652 -0.96409 D44 -3.05312 -0.00002 0.00248 -0.00944 -0.00695 -3.06007 D45 1.15052 -0.00000 0.00231 -0.00849 -0.00618 1.14434 D46 3.00781 -0.00012 0.00149 -0.01544 -0.01395 2.99386 D47 -1.17699 -0.00017 0.00181 -0.01667 -0.01486 -1.19185 D48 0.92363 -0.00013 0.00159 -0.01580 -0.01422 0.90941 D49 0.73372 -0.00007 0.00012 -0.00249 -0.00237 0.73135 D50 -1.35168 0.00004 0.00076 -0.00255 -0.00179 -1.35347 D51 2.82097 -0.00010 0.00016 -0.00268 -0.00252 2.81845 D52 -2.45071 -0.00005 0.00070 -0.00265 -0.00195 -2.45265 D53 1.74708 0.00007 0.00134 -0.00270 -0.00136 1.74571 D54 -0.36345 -0.00007 0.00075 -0.00284 -0.00210 -0.36555 D55 -3.07928 0.00001 -0.00006 0.00004 -0.00001 -3.07930 D56 1.08987 -0.00002 -0.00002 -0.00025 -0.00028 1.08959 D57 -1.01945 -0.00000 -0.00013 0.00029 0.00016 -1.01929 D58 -0.98851 0.00001 -0.00018 0.00034 0.00016 -0.98835 D59 -3.10255 -0.00002 -0.00014 0.00004 -0.00010 -3.10265 D60 1.07132 -0.00000 -0.00025 0.00059 0.00034 1.07165 D61 1.10634 0.00001 -0.00022 0.00026 0.00004 1.10638 D62 -1.00769 -0.00002 -0.00018 -0.00004 -0.00022 -1.00791 D63 -3.11701 0.00000 -0.00029 0.00051 0.00022 -3.11680 D64 -3.03664 -0.00000 -0.00000 0.00034 0.00034 -3.03631 D65 1.10540 0.00001 0.00016 0.00001 0.00017 1.10557 D66 -0.97795 0.00001 0.00030 -0.00002 0.00028 -0.97767 D67 -3.07235 0.00002 -0.00012 0.00108 0.00096 -3.07139 D68 1.09431 0.00001 -0.00011 0.00100 0.00089 1.09520 D69 -1.01415 0.00001 -0.00019 0.00134 0.00115 -1.01300 D70 -0.98241 0.00003 -0.00012 0.00136 0.00124 -0.98117 D71 -3.09893 0.00002 -0.00010 0.00127 0.00117 -3.09776 D72 1.07579 0.00002 -0.00019 0.00162 0.00143 1.07722 D73 1.10712 0.00002 -0.00021 0.00126 0.00105 1.10817 D74 -1.00940 0.00001 -0.00020 0.00118 0.00098 -1.00842 D75 -3.11786 0.00001 -0.00028 0.00152 0.00124 -3.11662 D76 -3.03824 0.00007 -0.00006 0.00118 0.00113 -3.03711 D77 1.10977 0.00004 0.00006 0.00042 0.00047 1.11024 D78 -0.97171 0.00004 0.00027 0.00000 0.00027 -0.97144 D79 0.93784 -0.00000 0.00011 -0.00040 -0.00029 0.93755 D80 3.08524 0.00002 -0.00002 -0.00016 -0.00018 3.08506 D81 -1.13079 0.00001 0.00013 -0.00051 -0.00038 -1.13117 D82 3.03770 -0.00005 -0.00002 -0.00023 -0.00024 3.03745 D83 -1.09809 -0.00003 -0.00015 0.00001 -0.00013 -1.09822 D84 0.96907 -0.00003 0.00000 -0.00034 -0.00034 0.96873 D85 -1.12498 -0.00001 0.00016 -0.00043 -0.00027 -1.12525 D86 1.02242 0.00001 0.00003 -0.00019 -0.00016 1.02226 D87 3.08958 0.00000 0.00018 -0.00055 -0.00037 3.08922 D88 2.92310 0.00003 -0.00008 -0.00073 -0.00082 2.92229 D89 0.82125 0.00007 -0.00004 -0.00087 -0.00091 0.82034 D90 -1.27394 0.00003 -0.00009 -0.00108 -0.00117 -1.27510 D91 0.93380 -0.00003 0.00015 -0.00151 -0.00136 0.93244 D92 3.07806 -0.00005 -0.00005 -0.00121 -0.00126 3.07680 D93 -1.13598 -0.00002 0.00014 -0.00154 -0.00140 -1.13738 D94 3.02870 -0.00002 -0.00002 -0.00096 -0.00099 3.02772 D95 -1.11023 -0.00003 -0.00022 -0.00066 -0.00088 -1.11110 D96 0.95893 -0.00001 -0.00003 -0.00099 -0.00102 0.95791 D97 -1.12899 0.00000 0.00017 -0.00130 -0.00113 -1.13013 D98 1.01526 -0.00002 -0.00003 -0.00100 -0.00103 1.01424 D99 3.08441 0.00001 0.00016 -0.00133 -0.00117 3.08325 D100 2.95417 0.00004 0.00003 -0.00227 -0.00224 2.95193 D101 0.85088 0.00004 0.00009 -0.00245 -0.00236 0.84852 D102 -1.24598 0.00002 0.00002 -0.00257 -0.00255 -1.24853 D103 -0.92882 0.00002 0.00010 -0.00025 -0.00015 -0.92897 D104 -3.05465 -0.00000 0.00018 -0.00052 -0.00033 -3.05499 D105 1.12073 0.00003 0.00003 -0.00009 -0.00006 1.12067 D106 -3.02505 0.00005 0.00027 -0.00023 0.00004 -3.02501 D107 1.13230 0.00003 0.00035 -0.00050 -0.00015 1.13215 D108 -0.97550 0.00006 0.00020 -0.00007 0.00013 -0.97537 D109 1.13851 -0.00001 0.00010 -0.00041 -0.00031 1.13820 D110 -0.98733 -0.00003 0.00019 -0.00068 -0.00049 -0.98781 D111 -3.09512 0.00000 0.00003 -0.00025 -0.00022 -3.09534 D112 -3.10668 -0.00004 0.00026 -0.00059 -0.00033 -3.10701 D113 -0.97126 -0.00004 0.00016 -0.00063 -0.00048 -0.97174 D114 1.13072 -0.00001 0.00021 -0.00020 0.00000 1.13073 D115 -0.93405 -0.00004 -0.00016 0.00007 -0.00009 -0.93414 D116 -3.05851 -0.00001 -0.00012 0.00012 0.00000 -3.05851 D117 1.11373 0.00003 -0.00029 0.00094 0.00065 1.11439 D118 -3.02676 -0.00003 0.00013 -0.00071 -0.00058 -3.02734 D119 1.13197 0.00000 0.00017 -0.00066 -0.00049 1.13148 D120 -0.97897 0.00004 0.00001 0.00015 0.00016 -0.97881 D121 1.13543 -0.00005 -0.00012 -0.00003 -0.00016 1.13527 D122 -0.98903 -0.00002 -0.00009 0.00002 -0.00007 -0.98909 D123 -3.09997 0.00002 -0.00025 0.00084 0.00059 -3.09939 D124 -3.09095 -0.00001 -0.00004 0.00201 0.00197 -3.08899 D125 -0.95649 -0.00002 -0.00031 0.00275 0.00244 -0.95405 D126 1.14523 -0.00002 -0.00015 0.00225 0.00210 1.14733 D127 0.98757 0.00003 -0.00021 0.00121 0.00100 0.98857 D128 3.05989 0.00005 -0.00037 0.00194 0.00157 3.06147 D129 -1.12244 0.00001 -0.00021 0.00128 0.00107 -1.12137 D130 3.05989 0.00001 -0.00039 0.00172 0.00133 3.06121 D131 -1.15098 0.00002 -0.00055 0.00245 0.00190 -1.14908 D132 0.94987 -0.00002 -0.00039 0.00179 0.00140 0.95127 D133 -1.08292 0.00004 -0.00023 0.00161 0.00138 -1.08153 D134 0.98940 0.00006 -0.00038 0.00234 0.00196 0.99136 D135 3.09025 0.00002 -0.00023 0.00168 0.00146 3.09171 D136 3.06566 -0.00003 0.00078 -0.00534 -0.00455 3.06111 D137 0.97381 0.00001 0.00086 -0.00540 -0.00454 0.96926 D138 -1.12961 -0.00006 0.00085 -0.00579 -0.00494 -1.13455 D139 1.00956 0.00001 0.00007 0.00094 0.00100 1.01057 D140 3.07524 0.00004 -0.00012 0.00067 0.00056 3.07579 D141 -1.10219 -0.00000 -0.00008 0.00048 0.00040 -1.10179 D142 3.07553 -0.00003 0.00004 0.00058 0.00062 3.07615 D143 -1.14198 0.00000 -0.00014 0.00031 0.00017 -1.14181 D144 0.96378 -0.00004 -0.00011 0.00012 0.00001 0.96379 D145 -1.05895 0.00000 0.00011 0.00067 0.00078 -1.05817 D146 1.00673 0.00003 -0.00008 0.00041 0.00033 1.00706 D147 3.11249 -0.00001 -0.00004 0.00022 0.00018 3.11267 D148 -3.12194 0.00003 -0.00014 0.00173 0.00159 -3.12035 D149 1.08148 0.00003 -0.00017 0.00181 0.00164 1.08312 D150 -1.03100 -0.00004 -0.00007 0.00104 0.00097 -1.03003 D151 -1.11082 -0.00003 0.00002 -0.00084 -0.00082 -1.11163 D152 3.11553 0.00004 0.00003 -0.00065 -0.00062 3.11491 D153 1.00227 -0.00001 0.00010 -0.00119 -0.00109 1.00118 D154 2.96887 -0.00005 0.00010 -0.00224 -0.00213 2.96674 D155 -1.23212 -0.00001 0.00002 -0.00193 -0.00191 -1.23403 D156 0.87310 0.00002 -0.00010 -0.00133 -0.00143 0.87167 D157 -1.13429 -0.00004 0.00005 -0.00136 -0.00131 -1.13560 D158 3.10061 0.00018 0.00034 -0.00042 -0.00009 3.10053 D159 0.98640 -0.00006 0.00023 -0.00151 -0.00128 0.98512 D160 -3.06623 -0.00010 -0.00221 -0.00384 -0.00605 -3.07228 D161 -0.98961 -0.00024 -0.00247 -0.00486 -0.00733 -0.99695 D162 1.11336 -0.00001 -0.00233 -0.00339 -0.00571 1.10765 D163 3.04805 -0.00008 -0.00232 -0.00190 -0.00422 3.04382 D164 -1.08146 -0.00020 -0.00287 -0.00192 -0.00480 -1.08626 D165 1.03848 0.00000 -0.00222 -0.00161 -0.00383 1.03465 Item Value Threshold Converged? Maximum Force 0.000944 0.002500 YES RMS Force 0.000094 0.001667 YES Maximum Displacement 0.094316 0.010000 NO RMS Displacement 0.017887 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.787749 -3.292322 2.855605 2 6 0 4.016120 -3.258598 2.190423 3 6 0 1.654695 -2.742622 2.254317 4 6 0 4.111125 -2.680113 0.925927 5 6 0 1.747351 -2.164943 0.986943 6 6 0 -5.451042 1.472048 1.103203 7 6 0 -0.729666 1.569620 -0.577672 8 6 0 3.924379 -2.203389 -1.983695 9 6 0 2.975070 -2.135613 0.314358 10 6 0 -4.727893 0.588214 0.103634 11 6 0 0.676165 1.707518 -0.030055 12 6 0 -5.125194 -0.892141 0.223280 13 6 0 1.212720 3.143812 -0.146179 14 6 0 -4.291630 -1.721831 -0.751800 15 6 0 2.664955 3.188276 0.330666 16 6 0 -2.802484 -1.471447 -0.552477 17 6 0 3.517954 2.154774 -0.397475 18 6 0 -2.533388 0.032276 -0.621322 19 6 0 2.851394 0.786062 -0.252216 20 6 0 3.060791 -1.462480 -1.046689 21 7 0 4.594334 -2.802053 -2.717187 22 8 0 -5.205733 2.827094 0.751946 23 8 0 -6.508013 -1.028781 -0.061871 24 8 0 0.399690 3.999304 0.637053 25 8 0 -4.640874 -3.086425 -0.549467 26 8 0 3.133671 4.513192 0.120286 27 8 0 -2.114532 -2.188046 -1.569367 28 8 0 4.811663 2.194365 0.186358 29 8 0 -3.321299 0.709607 0.341621 30 8 0 1.534155 0.833546 -0.775413 31 8 0 -1.183533 0.233464 -0.330947 32 8 0 3.606532 -0.126720 -1.001235 33 1 0 2.715115 -3.746764 3.839811 34 1 0 4.899545 -3.687263 2.655093 35 1 0 0.698578 -2.762041 2.769603 36 1 0 5.064123 -2.665041 0.403985 37 1 0 0.869578 -1.716259 0.527472 38 1 0 -5.076205 1.238553 2.112338 39 1 0 -6.521111 1.225073 1.063450 40 1 0 -0.733190 1.769224 -1.659475 41 1 0 -1.381372 2.290525 -0.076152 42 1 0 -4.971475 0.943923 -0.910151 43 1 0 0.670989 1.409862 1.029742 44 1 0 -4.902318 -1.233941 1.247622 45 1 0 1.189954 3.442120 -1.207282 46 1 0 -4.558125 -1.413772 -1.776496 47 1 0 2.679613 2.948618 1.407047 48 1 0 -2.504294 -1.816464 0.449236 49 1 0 3.554874 2.397352 -1.469614 50 1 0 -2.771966 0.412766 -1.632500 51 1 0 2.818036 0.485118 0.807629 52 1 0 2.058383 -1.407911 -1.485304 53 1 0 -5.665804 3.386230 1.395393 54 1 0 -6.662585 -1.982373 -0.172852 55 1 0 0.867533 4.850607 0.678750 56 1 0 -4.083962 -3.608430 -1.150218 57 1 0 4.069836 4.521612 0.379893 58 1 0 -1.173804 -1.964851 -1.481506 59 1 0 5.360882 1.550496 -0.289558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1667608 0.0785153 0.0610470 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3485.6876456990 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.47389828 A.U. after 10 cycles Convg = 0.6814D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000283797 RMS 0.000045619 Step number 9 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.95D-01 RLast= 3.91D-02 DXMaxT set to 5.34D-01 Eigenvalues --- 0.00238 0.00264 0.00313 0.00493 0.00501 Eigenvalues --- 0.00532 0.00579 0.00818 0.01049 0.01094 Eigenvalues --- 0.01178 0.01293 0.01311 0.01314 0.01334 Eigenvalues --- 0.01341 0.01344 0.01348 0.01353 0.01478 Eigenvalues --- 0.01705 0.01898 0.01929 0.01969 0.01998 Eigenvalues --- 0.02007 0.02015 0.02017 0.02509 0.02822 Eigenvalues --- 0.02849 0.03093 0.03100 0.04363 0.04378 Eigenvalues --- 0.04672 0.04735 0.04765 0.04819 0.04838 Eigenvalues --- 0.04889 0.05188 0.05195 0.05327 0.05439 Eigenvalues --- 0.05518 0.05714 0.05784 0.05831 0.05879 Eigenvalues --- 0.06066 0.06226 0.06407 0.06478 0.06550 Eigenvalues --- 0.06708 0.06748 0.06990 0.07046 0.07339 Eigenvalues --- 0.07842 0.07861 0.07912 0.09005 0.09148 Eigenvalues --- 0.10932 0.10989 0.11010 0.11127 0.11279 Eigenvalues --- 0.11468 0.12852 0.13611 0.13621 0.13902 Eigenvalues --- 0.13955 0.15807 0.15963 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16014 0.16037 0.16076 0.16227 0.16475 Eigenvalues --- 0.17120 0.17182 0.18349 0.18644 0.19142 Eigenvalues --- 0.19403 0.20025 0.20166 0.20632 0.21999 Eigenvalues --- 0.22006 0.22201 0.22607 0.23505 0.23784 Eigenvalues --- 0.24960 0.24993 0.25167 0.25454 0.25692 Eigenvalues --- 0.25992 0.26430 0.26446 0.26571 0.26809 Eigenvalues --- 0.27400 0.27695 0.28337 0.29825 0.31753 Eigenvalues --- 0.32754 0.34082 0.34144 0.34179 0.34195 Eigenvalues --- 0.34244 0.34299 0.34342 0.34355 0.34364 Eigenvalues --- 0.34386 0.34395 0.34440 0.34490 0.34596 Eigenvalues --- 0.34633 0.37633 0.37721 0.37941 0.38225 Eigenvalues --- 0.38507 0.39112 0.39797 0.39966 0.40382 Eigenvalues --- 0.40596 0.41352 0.41425 0.41547 0.41552 Eigenvalues --- 0.41600 0.41620 0.42916 0.43248 0.43856 Eigenvalues --- 0.43882 0.43923 0.43956 0.44013 0.44329 Eigenvalues --- 0.44666 0.46426 0.48381 0.51125 0.51170 Eigenvalues --- 0.51205 0.51244 0.51324 0.51356 0.51399 Eigenvalues --- 1.344511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.26002 0.03458 -0.25191 -0.21085 0.08416 DIIS coeff's: 0.04065 0.12589 -0.08044 -0.00210 Cosine: 0.594 > 0.500 Length: 1.801 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02157268 RMS(Int)= 0.00006879 Iteration 2 RMS(Cart)= 0.00018665 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64055 -0.00001 -0.00003 -0.00001 -0.00003 2.64052 R2 2.63719 -0.00001 0.00001 -0.00010 -0.00008 2.63710 R3 2.05316 0.00005 -0.00045 0.00027 -0.00018 2.05298 R4 2.63386 -0.00000 -0.00003 0.00013 0.00010 2.63396 R5 2.05286 0.00004 -0.00048 0.00029 -0.00020 2.05267 R6 2.63787 -0.00001 0.00007 -0.00005 0.00002 2.63788 R7 2.05282 0.00005 -0.00050 0.00031 -0.00019 2.05263 R8 2.64637 -0.00003 -0.00010 0.00017 0.00007 2.64644 R9 2.05351 0.00005 -0.00041 0.00024 -0.00017 2.05334 R10 2.64597 0.00002 -0.00010 -0.00012 -0.00022 2.64575 R11 2.05530 0.00004 -0.00045 0.00008 -0.00037 2.05493 R12 2.86793 -0.00006 -0.00104 0.00056 -0.00048 2.86745 R13 2.68561 0.00012 0.00041 0.00003 0.00044 2.68605 R14 2.08160 -0.00001 -0.00009 -0.00000 -0.00010 2.08150 R15 2.07666 0.00001 0.00008 -0.00004 0.00005 2.07670 R16 2.86296 0.00002 -0.00036 0.00050 0.00014 2.86310 R17 2.70711 -0.00009 -0.00016 0.00017 0.00001 2.70713 R18 2.07883 0.00002 0.00005 -0.00002 0.00003 2.07886 R19 2.06659 -0.00001 0.00003 -0.00005 -0.00002 2.06657 R20 2.78548 -0.00027 -0.00121 -0.00038 -0.00159 2.78389 R21 2.19180 0.00003 0.00006 -0.00002 0.00004 2.19184 R22 2.87394 0.00005 -0.00033 0.00071 0.00037 2.87431 R23 2.90528 -0.00001 -0.00020 0.00037 0.00017 2.90545 R24 2.70560 -0.00001 -0.00030 0.00029 -0.00001 2.70558 R25 2.08181 0.00003 0.00008 0.00008 0.00016 2.08196 R26 2.90571 -0.00011 -0.00029 -0.00004 -0.00033 2.90538 R27 2.70932 -0.00011 -0.00045 -0.00006 -0.00053 2.70880 R28 2.08024 0.00005 0.00002 0.00008 0.00010 2.08034 R29 2.88701 -0.00007 -0.00046 0.00038 -0.00007 2.88694 R30 2.68059 0.00004 0.00011 0.00001 0.00012 2.68072 R31 2.08366 -0.00001 -0.00004 -0.00005 -0.00010 2.08356 R32 2.88970 -0.00009 -0.00058 0.00027 -0.00030 2.88940 R33 2.67671 0.00006 0.00010 0.00010 0.00020 2.67690 R34 2.08337 -0.00000 0.00001 -0.00005 -0.00005 2.08333 R35 2.87833 -0.00004 -0.00047 0.00025 -0.00021 2.87812 R36 2.68914 0.00005 0.00011 0.00006 0.00017 2.68931 R37 2.08378 -0.00001 0.00000 -0.00005 -0.00004 2.08374 R38 2.88202 -0.00005 -0.00017 0.00023 0.00007 2.88209 R39 2.68538 0.00005 0.00009 0.00008 0.00017 2.68554 R40 2.08406 -0.00001 0.00003 -0.00007 -0.00004 2.08402 R41 2.88970 -0.00004 -0.00061 0.00020 -0.00041 2.88928 R42 2.68638 0.00001 0.00021 -0.00017 0.00004 2.68641 R43 2.07989 0.00002 0.00004 0.00005 0.00008 2.07997 R44 2.88997 -0.00003 -0.00078 0.00061 -0.00017 2.88980 R45 2.68322 0.00016 0.00044 0.00035 0.00078 2.68400 R46 2.07843 -0.00002 -0.00002 -0.00012 -0.00014 2.07829 R47 2.67704 -0.00018 -0.00090 -0.00028 -0.00118 2.67586 R48 2.63676 -0.00008 -0.00006 0.00018 0.00012 2.63689 R49 2.09084 0.00005 0.00000 0.00020 0.00020 2.09104 R50 2.67989 -0.00010 -0.00026 -0.00019 -0.00045 2.67944 R51 2.64861 -0.00024 -0.00031 -0.00079 -0.00110 2.64751 R52 2.08295 0.00005 -0.00000 0.00023 0.00023 2.08317 R53 2.72812 0.00016 0.00047 0.00023 0.00070 2.72882 R54 2.07025 0.00004 0.00016 0.00007 0.00023 2.07048 R55 1.83052 -0.00003 -0.00009 0.00002 -0.00007 1.83045 R56 1.83755 -0.00006 -0.00014 -0.00003 -0.00017 1.83739 R57 1.83735 -0.00008 -0.00015 -0.00004 -0.00019 1.83715 R58 1.83561 -0.00005 -0.00010 -0.00003 -0.00013 1.83547 R59 1.83593 -0.00004 -0.00007 0.00002 -0.00005 1.83588 R60 1.83460 0.00002 0.00002 0.00011 0.00013 1.83473 R61 1.83479 -0.00002 -0.00009 0.00000 -0.00008 1.83471 A1 2.09339 -0.00000 -0.00012 0.00002 -0.00010 2.09329 A2 2.09450 -0.00000 -0.00001 -0.00001 -0.00002 2.09448 A3 2.09530 0.00000 0.00013 -0.00001 0.00012 2.09541 A4 2.09650 0.00001 -0.00001 0.00001 -0.00000 2.09650 A5 2.09642 0.00001 -0.00003 0.00008 0.00005 2.09646 A6 2.09026 -0.00002 0.00004 -0.00008 -0.00004 2.09022 A7 2.09476 0.00002 0.00016 0.00007 0.00022 2.09498 A8 2.09808 0.00001 0.00001 0.00006 0.00007 2.09815 A9 2.09035 -0.00002 -0.00017 -0.00013 -0.00030 2.09006 A10 2.09703 -0.00002 0.00008 -0.00016 -0.00008 2.09696 A11 2.09589 0.00000 -0.00016 0.00012 -0.00005 2.09584 A12 2.09012 0.00002 0.00010 0.00004 0.00013 2.09025 A13 2.09786 -0.00004 -0.00013 -0.00005 -0.00019 2.09766 A14 2.09522 0.00003 -0.00009 0.00027 0.00019 2.09541 A15 2.08987 0.00001 0.00023 -0.00018 0.00004 2.08992 A16 1.88624 -0.00005 -0.00060 0.00011 -0.00049 1.88575 A17 1.89420 0.00002 0.00028 0.00048 0.00076 1.89496 A18 1.88523 0.00001 -0.00005 0.00024 0.00019 1.88542 A19 1.94959 0.00001 -0.00006 -0.00020 -0.00027 1.94932 A20 1.95350 0.00002 0.00033 -0.00056 -0.00024 1.95326 A21 1.89321 -0.00001 0.00017 -0.00003 0.00010 1.89331 A22 1.89298 -0.00009 -0.00018 -0.00032 -0.00051 1.89247 A23 1.91975 0.00005 -0.00001 0.00017 0.00015 1.91990 A24 1.90415 -0.00001 -0.00022 -0.00007 -0.00030 1.90386 A25 1.91515 0.00004 0.00004 -0.00004 0.00000 1.91516 A26 1.92523 0.00000 0.00017 -0.00043 -0.00025 1.92498 A27 1.90653 0.00001 0.00021 0.00069 0.00089 1.90743 A28 2.08678 0.00004 0.00005 0.00011 0.00016 2.08694 A29 2.11437 0.00003 -0.00024 0.00044 0.00019 2.11456 A30 2.08126 -0.00007 0.00025 -0.00055 -0.00030 2.08095 A31 1.96749 0.00001 0.00003 0.00028 0.00031 1.96779 A32 1.88522 0.00001 -0.00008 0.00037 0.00028 1.88550 A33 1.88884 -0.00001 -0.00057 0.00023 -0.00036 1.88848 A34 1.89926 -0.00002 0.00032 -0.00019 0.00012 1.89938 A35 1.90221 -0.00001 0.00028 -0.00056 -0.00028 1.90194 A36 1.92071 0.00001 0.00004 -0.00011 -0.00007 1.92063 A37 1.96224 0.00001 -0.00007 0.00069 0.00062 1.96286 A38 1.88800 -0.00004 0.00008 -0.00023 -0.00015 1.88785 A39 1.89549 0.00001 -0.00042 0.00008 -0.00034 1.89515 A40 1.89792 0.00001 -0.00020 -0.00016 -0.00037 1.89755 A41 1.90384 -0.00004 0.00047 -0.00063 -0.00015 1.90369 A42 1.91611 0.00004 0.00015 0.00026 0.00040 1.91651 A43 1.90949 0.00000 0.00008 0.00025 0.00032 1.90982 A44 1.90607 -0.00005 -0.00011 -0.00038 -0.00050 1.90557 A45 1.89499 0.00002 -0.00007 0.00015 0.00009 1.89508 A46 1.92973 0.00002 -0.00016 0.00035 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-1.13455 -0.00003 -0.00344 -0.00371 -0.00718 -1.14173 D139 1.01057 -0.00003 -0.00061 -0.00128 -0.00189 1.00868 D140 3.07579 -0.00002 -0.00094 -0.00115 -0.00205 3.07374 D141 -1.10179 0.00002 -0.00048 -0.00120 -0.00169 -1.10348 D142 3.07615 -0.00004 -0.00116 -0.00086 -0.00203 3.07412 D143 -1.14181 -0.00003 -0.00150 -0.00073 -0.00219 -1.14400 D144 0.96379 0.00001 -0.00104 -0.00078 -0.00183 0.96196 D145 -1.05817 -0.00001 -0.00101 -0.00116 -0.00218 -1.06035 D146 1.00706 -0.00000 -0.00135 -0.00103 -0.00234 1.00472 D147 3.11267 0.00003 -0.00089 -0.00108 -0.00198 3.11068 D148 -3.12035 -0.00000 0.00030 0.00128 0.00159 -3.11876 D149 1.08312 0.00001 0.00048 0.00043 0.00091 1.08403 D150 -1.03003 -0.00002 -0.00036 0.00091 0.00054 -1.02949 D151 -1.11163 -0.00002 -0.00050 -0.00072 -0.00122 -1.11285 D152 3.11491 0.00003 -0.00043 -0.00056 -0.00098 3.11392 D153 1.00118 0.00001 -0.00059 -0.00092 -0.00151 0.99967 D154 2.96674 -0.00001 -0.00011 -0.00174 -0.00186 2.96488 D155 -1.23403 0.00001 0.00017 -0.00157 -0.00140 -1.23542 D156 0.87167 0.00002 0.00047 -0.00131 -0.00084 0.87084 D157 -1.13560 0.00001 -0.00028 0.00005 -0.00022 -1.13583 D158 3.10053 0.00005 0.00053 -0.00020 0.00034 3.10087 D159 0.98512 0.00000 -0.00122 0.00078 -0.00043 0.98469 D160 -3.07228 0.00006 0.00123 0.00035 0.00153 -3.07075 D161 -0.99695 0.00005 0.00053 0.00054 0.00112 -0.99583 D162 1.10765 0.00004 0.00199 -0.00045 0.00155 1.10920 D163 3.04382 0.00001 0.00051 0.00109 0.00159 3.04542 D164 -1.08626 0.00005 0.00056 0.00137 0.00194 -1.08432 D165 1.03465 0.00003 0.00108 0.00066 0.00173 1.03639 Item Value Threshold Converged? Maximum Force 0.000284 0.002500 YES RMS Force 0.000046 0.001667 YES Maximum Displacement 0.079370 0.010000 NO RMS Displacement 0.021584 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741890 -3.307705 2.847498 2 6 0 3.979965 -3.273748 2.200609 3 6 0 1.619022 -2.753152 2.231833 4 6 0 4.094797 -2.689850 0.940196 5 6 0 1.731397 -2.169957 0.968578 6 6 0 -5.429504 1.475289 1.120435 7 6 0 -0.722871 1.565709 -0.609791 8 6 0 3.954333 -2.197562 -1.968178 9 6 0 2.968954 -2.140068 0.314545 10 6 0 -4.718054 0.593031 0.111509 11 6 0 0.676756 1.705700 -0.046818 12 6 0 -5.118208 -0.886799 0.229314 13 6 0 1.213053 3.142419 -0.156395 14 6 0 -4.295928 -1.715451 -0.756117 15 6 0 2.659048 3.187726 0.338486 16 6 0 -2.804510 -1.468805 -0.570431 17 6 0 3.522047 2.154358 -0.378048 18 6 0 -2.533328 0.034430 -0.636815 19 6 0 2.854233 0.785262 -0.243500 20 6 0 3.075581 -1.461733 -1.042657 21 7 0 4.636619 -2.792863 -2.693023 22 8 0 -5.184649 2.830856 0.769934 23 8 0 -6.504040 -1.018056 -0.043811 24 8 0 0.389352 3.997006 0.616798 25 8 0 -4.646564 -3.079820 -0.554054 26 8 0 3.130126 4.512746 0.133514 27 8 0 -2.127066 -2.182931 -1.596105 28 8 0 4.807597 2.194180 0.224496 29 8 0 -3.308938 0.709937 0.336422 30 8 0 1.543899 0.833504 -0.783070 31 8 0 -1.179612 0.230868 -0.361225 32 8 0 3.618978 -0.125108 -0.984578 33 1 0 2.653819 -3.766402 3.828356 34 1 0 4.855474 -3.706401 2.676191 35 1 0 0.655209 -2.773486 2.732323 36 1 0 5.055356 -2.674532 0.432500 37 1 0 0.861171 -1.719176 0.497415 38 1 0 -5.045589 1.238982 2.125438 39 1 0 -6.500512 1.230923 1.090361 40 1 0 -0.714051 1.759620 -1.692613 41 1 0 -1.379797 2.288995 -0.118640 42 1 0 -4.970342 0.952984 -0.898733 43 1 0 0.660112 1.407763 1.012838 44 1 0 -4.887429 -1.232925 1.250394 45 1 0 1.202750 3.440692 -1.217677 46 1 0 -4.571909 -1.403755 -1.777171 47 1 0 2.659856 2.948635 1.415070 48 1 0 -2.497901 -1.818172 0.427274 49 1 0 3.574611 2.398235 -1.449165 50 1 0 -2.782269 0.418599 -1.644214 51 1 0 2.807529 0.482599 0.815475 52 1 0 2.079967 -1.406508 -1.496694 53 1 0 -5.630115 3.389678 1.423789 54 1 0 -6.663273 -1.970867 -0.154122 55 1 0 0.854520 4.849421 0.663061 56 1 0 -4.098730 -3.601534 -1.163233 57 1 0 4.062891 4.521240 0.404989 58 1 0 -1.186164 -1.956109 -1.519324 59 1 0 5.363807 1.551522 -0.244800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1667254 0.0786509 0.0611144 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3486.3281470076 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.47391063 A.U. after 10 cycles Convg = 0.7850D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000274254 RMS 0.000033510 Step number 10 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 5.23D-02 DXMaxT set to 5.34D-01 Eigenvalues --- 0.00212 0.00239 0.00363 0.00438 0.00497 Eigenvalues --- 0.00532 0.00574 0.00716 0.00988 0.01054 Eigenvalues --- 0.01178 0.01289 0.01312 0.01317 0.01335 Eigenvalues --- 0.01343 0.01345 0.01348 0.01356 0.01481 Eigenvalues --- 0.01707 0.01903 0.01929 0.01969 0.01998 Eigenvalues --- 0.02007 0.02016 0.02020 0.02532 0.02820 Eigenvalues --- 0.02845 0.03099 0.03108 0.04364 0.04383 Eigenvalues --- 0.04673 0.04740 0.04765 0.04818 0.04833 Eigenvalues --- 0.04883 0.05185 0.05195 0.05334 0.05460 Eigenvalues --- 0.05525 0.05727 0.05796 0.05829 0.05867 Eigenvalues --- 0.06071 0.06267 0.06387 0.06479 0.06592 Eigenvalues --- 0.06726 0.06757 0.07021 0.07050 0.07341 Eigenvalues --- 0.07836 0.07849 0.07922 0.09007 0.09164 Eigenvalues --- 0.10934 0.10996 0.11044 0.11136 0.11272 Eigenvalues --- 0.11453 0.12880 0.13612 0.13643 0.13907 Eigenvalues --- 0.14024 0.15829 0.15986 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16025 0.16073 0.16097 0.16221 0.16491 Eigenvalues --- 0.17130 0.17177 0.18382 0.18690 0.19132 Eigenvalues --- 0.19417 0.20025 0.20233 0.20625 0.21999 Eigenvalues --- 0.22014 0.22191 0.22619 0.23483 0.23785 Eigenvalues --- 0.24962 0.24991 0.25261 0.25382 0.25731 Eigenvalues --- 0.26063 0.26436 0.26445 0.26584 0.26812 Eigenvalues --- 0.27415 0.27689 0.28381 0.29740 0.32237 Eigenvalues --- 0.33557 0.34108 0.34145 0.34188 0.34215 Eigenvalues --- 0.34267 0.34337 0.34354 0.34359 0.34374 Eigenvalues --- 0.34393 0.34409 0.34443 0.34578 0.34630 Eigenvalues --- 0.34732 0.37613 0.37853 0.38108 0.38213 Eigenvalues --- 0.38733 0.39497 0.39802 0.40069 0.40374 Eigenvalues --- 0.41205 0.41393 0.41435 0.41546 0.41580 Eigenvalues --- 0.41607 0.41665 0.43083 0.43592 0.43874 Eigenvalues --- 0.43884 0.43926 0.43973 0.44127 0.44395 Eigenvalues --- 0.44670 0.47941 0.50977 0.51134 0.51182 Eigenvalues --- 0.51230 0.51256 0.51316 0.51333 0.52900 Eigenvalues --- 1.344751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.20360 0.00080 -0.16971 -0.04541 -0.02321 DIIS coeff's: 0.00713 0.02212 0.00837 -0.00012 -0.00358 Cosine: 0.944 > 0.500 Length: 0.978 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01602236 RMS(Int)= 0.00003950 Iteration 2 RMS(Cart)= 0.00012236 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64052 0.00001 -0.00005 0.00004 -0.00001 2.64051 R2 2.63710 0.00001 -0.00004 0.00005 0.00000 2.63710 R3 2.05298 0.00011 -0.00000 0.00012 0.00011 2.05309 R4 2.63396 -0.00004 0.00001 -0.00003 -0.00002 2.63394 R5 2.05267 0.00012 -0.00001 0.00013 0.00012 2.05279 R6 2.63788 -0.00002 -0.00003 0.00001 -0.00002 2.63786 R7 2.05263 0.00012 -0.00002 0.00015 0.00014 2.05276 R8 2.64644 -0.00004 -0.00005 -0.00001 -0.00006 2.64638 R9 2.05334 0.00010 0.00002 0.00008 0.00010 2.05344 R10 2.64575 0.00011 -0.00016 0.00035 0.00019 2.64594 R11 2.05493 0.00014 -0.00007 0.00014 0.00007 2.05501 R12 2.86745 0.00005 -0.00046 0.00044 -0.00003 2.86743 R13 2.68605 0.00001 0.00026 -0.00005 0.00021 2.68626 R14 2.08150 -0.00001 -0.00003 -0.00004 -0.00007 2.08143 R15 2.07670 -0.00001 0.00004 -0.00004 -0.00001 2.07669 R16 2.86310 0.00001 -0.00009 0.00016 0.00008 2.86318 R17 2.70713 0.00002 -0.00009 0.00021 0.00012 2.70724 R18 2.07886 -0.00003 0.00003 -0.00012 -0.00008 2.07877 R19 2.06657 -0.00001 0.00000 -0.00003 -0.00003 2.06655 R20 2.78389 0.00020 -0.00060 0.00018 -0.00042 2.78348 R21 2.19184 -0.00002 0.00007 -0.00008 -0.00000 2.19183 R22 2.87431 -0.00003 0.00005 0.00011 0.00016 2.87447 R23 2.90545 -0.00001 -0.00003 0.00002 -0.00001 2.90544 R24 2.70558 0.00002 -0.00012 0.00010 -0.00003 2.70556 R25 2.08196 -0.00002 0.00009 -0.00007 0.00002 2.08198 R26 2.90538 -0.00004 -0.00007 -0.00017 -0.00024 2.90514 R27 2.70880 0.00001 -0.00030 0.00013 -0.00017 2.70863 R28 2.08034 -0.00000 0.00005 -0.00003 0.00002 2.08036 R29 2.88694 0.00002 -0.00018 0.00023 0.00005 2.88699 R30 2.68072 -0.00000 0.00010 -0.00004 0.00005 2.68077 R31 2.08356 0.00002 -0.00004 0.00005 0.00002 2.08358 R32 2.88940 0.00001 -0.00020 0.00010 -0.00010 2.88930 R33 2.67690 -0.00001 0.00010 -0.00005 0.00006 2.67696 R34 2.08333 0.00001 -0.00002 0.00003 0.00001 2.08334 R35 2.87812 0.00002 -0.00020 0.00026 0.00006 2.87818 R36 2.68931 0.00002 0.00008 0.00003 0.00012 2.68943 R37 2.08374 0.00000 -0.00002 0.00001 -0.00001 2.08372 R38 2.88209 -0.00001 -0.00008 0.00007 -0.00001 2.88208 R39 2.68554 0.00001 0.00009 0.00002 0.00011 2.68565 R40 2.08402 -0.00001 -0.00002 -0.00002 -0.00004 2.08398 R41 2.88928 0.00006 -0.00032 0.00040 0.00007 2.88935 R42 2.68641 -0.00002 0.00009 -0.00012 -0.00003 2.68639 R43 2.07997 0.00001 0.00002 0.00004 0.00007 2.08004 R44 2.88980 0.00005 -0.00035 0.00043 0.00008 2.88988 R45 2.68400 -0.00002 0.00037 -0.00006 0.00031 2.68431 R46 2.07829 0.00001 -0.00004 0.00001 -0.00003 2.07826 R47 2.67586 0.00006 -0.00057 0.00016 -0.00041 2.67545 R48 2.63689 -0.00003 -0.00007 0.00012 0.00005 2.63693 R49 2.09104 0.00000 0.00008 0.00001 0.00009 2.09113 R50 2.67944 0.00011 -0.00027 0.00043 0.00016 2.67960 R51 2.64751 0.00002 -0.00059 0.00029 -0.00029 2.64722 R52 2.08317 0.00001 0.00011 -0.00002 0.00009 2.08326 R53 2.72882 -0.00003 0.00023 0.00021 0.00044 2.72926 R54 2.07048 -0.00002 0.00015 -0.00014 0.00001 2.07049 R55 1.83045 0.00000 -0.00007 0.00005 -0.00002 1.83043 R56 1.83739 0.00001 -0.00012 0.00007 -0.00005 1.83734 R57 1.83715 0.00000 -0.00013 0.00006 -0.00007 1.83708 R58 1.83547 0.00000 -0.00009 0.00004 -0.00005 1.83543 R59 1.83588 -0.00001 -0.00006 0.00002 -0.00004 1.83584 R60 1.83473 0.00000 0.00000 0.00007 0.00007 1.83480 R61 1.83471 0.00003 -0.00006 0.00010 0.00003 1.83474 A1 2.09329 0.00002 -0.00007 0.00009 0.00002 2.09331 A2 2.09448 -0.00000 0.00001 -0.00002 -0.00001 2.09447 A3 2.09541 -0.00002 0.00007 -0.00007 -0.00001 2.09541 A4 2.09650 0.00002 -0.00000 0.00004 0.00004 2.09654 A5 2.09646 0.00000 0.00001 0.00004 0.00005 2.09651 A6 2.09022 -0.00002 -0.00001 -0.00008 -0.00009 2.09012 A7 2.09498 -0.00003 0.00009 -0.00007 0.00002 2.09500 A8 2.09815 0.00001 0.00003 -0.00000 0.00003 2.09818 A9 2.09006 0.00002 -0.00012 0.00007 -0.00005 2.09001 A10 2.09696 -0.00001 -0.00001 -0.00006 -0.00007 2.09689 A11 2.09584 0.00001 -0.00007 0.00005 -0.00002 2.09582 A12 2.09025 0.00001 0.00007 0.00001 0.00008 2.09034 A13 2.09766 -0.00001 -0.00006 -0.00004 -0.00010 2.09756 A14 2.09541 -0.00000 0.00002 -0.00001 0.00001 2.09542 A15 2.08992 0.00001 0.00004 0.00005 0.00010 2.09002 A16 1.88575 -0.00002 -0.00034 0.00006 -0.00028 1.88547 A17 1.89496 -0.00005 0.00035 -0.00036 -0.00001 1.89495 A18 1.88542 0.00000 0.00008 0.00001 0.00009 1.88551 A19 1.94932 0.00003 -0.00016 0.00027 0.00011 1.94943 A20 1.95326 0.00002 -0.00002 0.00008 0.00006 1.95331 A21 1.89331 0.00000 0.00012 -0.00009 0.00003 1.89333 A22 1.89247 0.00001 -0.00020 0.00001 -0.00019 1.89228 A23 1.91990 -0.00001 -0.00012 -0.00004 -0.00016 1.91974 A24 1.90386 -0.00001 -0.00002 -0.00017 -0.00019 1.90367 A25 1.91516 0.00000 -0.00007 0.00003 -0.00004 1.91512 A26 1.92498 0.00000 0.00013 -0.00010 0.00003 1.92501 A27 1.90743 0.00001 0.00028 0.00027 0.00054 1.90797 A28 2.08694 0.00002 0.00004 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-0.00127 -0.00299 0.95943 D138 -1.14173 0.00001 -0.00196 -0.00092 -0.00289 -1.14462 D139 1.00868 -0.00003 -0.00026 -0.00049 -0.00075 1.00793 D140 3.07374 -0.00000 -0.00028 0.00008 -0.00020 3.07354 D141 -1.10348 0.00002 -0.00025 0.00039 0.00013 -1.10335 D142 3.07412 -0.00001 -0.00040 -0.00019 -0.00058 3.07353 D143 -1.14400 0.00001 -0.00042 0.00038 -0.00004 -1.14404 D144 0.96196 0.00003 -0.00039 0.00069 0.00030 0.96226 D145 -1.06035 -0.00002 -0.00046 -0.00029 -0.00075 -1.06109 D146 1.00472 0.00000 -0.00049 0.00029 -0.00020 1.00452 D147 3.11068 0.00002 -0.00045 0.00059 0.00014 3.11082 D148 -3.11876 -0.00001 0.00029 0.00019 0.00048 -3.11828 D149 1.08403 -0.00001 0.00022 -0.00013 0.00009 1.08413 D150 -1.02949 0.00001 -0.00013 0.00045 0.00031 -1.02917 D151 -1.11285 -0.00000 -0.00049 -0.00010 -0.00059 -1.11345 D152 3.11392 -0.00002 -0.00047 0.00003 -0.00044 3.11348 D153 0.99967 0.00000 -0.00067 0.00018 -0.00049 0.99918 D154 2.96488 0.00002 -0.00036 0.00023 -0.00013 2.96475 D155 -1.23542 0.00001 -0.00014 0.00007 -0.00007 -1.23549 D156 0.87084 -0.00002 0.00010 -0.00020 -0.00009 0.87074 D157 -1.13583 0.00003 -0.00029 0.00050 0.00021 -1.13562 D158 3.10087 -0.00003 -0.00007 -0.00010 -0.00018 3.10069 D159 0.98469 0.00001 -0.00058 0.00009 -0.00049 0.98420 D160 -3.07075 0.00001 -0.00030 -0.00006 -0.00036 -3.07111 D161 -0.99583 0.00003 -0.00047 0.00021 -0.00025 -0.99608 D162 1.10920 -0.00002 0.00001 -0.00041 -0.00040 1.10880 D163 3.04542 0.00002 0.00032 0.00081 0.00113 3.04654 D164 -1.08432 0.00006 0.00064 0.00071 0.00135 -1.08297 D165 1.03639 -0.00003 0.00044 0.00044 0.00087 1.03726 Item Value Threshold Converged? Maximum Force 0.000274 0.002500 YES RMS Force 0.000034 0.001667 YES Maximum Displacement 0.091513 0.010000 NO RMS Displacement 0.016048 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712409 -3.308572 2.852007 2 6 0 3.954664 -3.280974 2.212886 3 6 0 1.596110 -2.748943 2.229030 4 6 0 4.080273 -2.698416 0.952893 5 6 0 1.719149 -2.167119 0.966149 6 6 0 -5.409635 1.474175 1.142650 7 6 0 -0.718767 1.566316 -0.629248 8 6 0 3.964265 -2.203707 -1.954951 9 6 0 2.961113 -2.143316 0.320057 10 6 0 -4.709068 0.596944 0.121815 11 6 0 0.677831 1.705677 -0.058540 12 6 0 -5.111386 -0.882778 0.233383 13 6 0 1.216579 3.141472 -0.166391 14 6 0 -4.299724 -1.707199 -0.764361 15 6 0 2.659272 3.185277 0.338002 16 6 0 -2.806161 -1.464461 -0.590912 17 6 0 3.525557 2.149978 -0.371736 18 6 0 -2.532839 0.038738 -0.649807 19 6 0 2.855088 0.781765 -0.240975 20 6 0 3.079112 -1.466463 -1.037038 21 7 0 4.651692 -2.800342 -2.673814 22 8 0 -5.165610 2.831444 0.797755 23 8 0 -6.499804 -1.008721 -0.029034 24 8 0 0.388825 3.997588 0.600817 25 8 0 -4.651257 -3.072008 -0.566433 26 8 0 3.133593 4.509409 0.134380 27 8 0 -2.139210 -2.172708 -1.627462 28 8 0 4.807161 2.188369 0.239626 29 8 0 -3.297764 0.709258 0.334948 30 8 0 1.548193 0.831858 -0.788876 31 8 0 -1.176252 0.230802 -0.385347 32 8 0 3.623415 -0.130078 -0.976223 33 1 0 2.615961 -3.766368 3.832566 34 1 0 4.825102 -3.717804 2.694071 35 1 0 0.629007 -2.764389 2.723466 36 1 0 5.044063 -2.688362 0.451112 37 1 0 0.853892 -1.712969 0.489017 38 1 0 -5.016739 1.231194 2.142537 39 1 0 -6.481293 1.231785 1.121129 40 1 0 -0.703992 1.761903 -1.711659 41 1 0 -1.378382 2.288486 -0.140092 42 1 0 -4.969529 0.963953 -0.883814 43 1 0 0.654572 1.408846 1.001312 44 1 0 -4.872659 -1.236230 1.250127 45 1 0 1.213741 3.438765 -1.228002 46 1 0 -4.584511 -1.389146 -1.781021 47 1 0 2.652429 2.947289 1.414788 48 1 0 -2.491210 -1.820902 0.401717 49 1 0 3.585813 2.393015 -1.442621 50 1 0 -2.790423 0.430023 -1.652333 51 1 0 2.800623 0.480062 0.817954 52 1 0 2.086942 -1.410634 -1.498496 53 1 0 -5.598550 3.387083 1.462626 54 1 0 -6.662947 -1.960707 -0.140525 55 1 0 0.853079 4.850496 0.646371 56 1 0 -4.112133 -3.591413 -1.185239 57 1 0 4.063988 4.517236 0.413820 58 1 0 -1.197680 -1.945631 -1.559132 59 1 0 5.365631 1.544738 -0.225671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1666358 0.0787593 0.0612190 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3486.9459067913 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.47391567 A.U. after 10 cycles Convg = 0.4308D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000325317 RMS 0.000034862 Step number 11 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.70D+00 RLast= 3.56D-02 DXMaxT set to 5.34D-01 Eigenvalues --- 0.00191 0.00240 0.00347 0.00397 0.00501 Eigenvalues --- 0.00532 0.00573 0.00650 0.00961 0.01055 Eigenvalues --- 0.01182 0.01293 0.01313 0.01317 0.01336 Eigenvalues --- 0.01344 0.01348 0.01352 0.01375 0.01488 Eigenvalues --- 0.01723 0.01905 0.01931 0.01969 0.01999 Eigenvalues --- 0.02007 0.02016 0.02021 0.02546 0.02822 Eigenvalues --- 0.02845 0.03100 0.03106 0.04363 0.04381 Eigenvalues --- 0.04674 0.04739 0.04764 0.04821 0.04849 Eigenvalues --- 0.04893 0.05195 0.05204 0.05340 0.05509 Eigenvalues --- 0.05526 0.05742 0.05802 0.05839 0.05884 Eigenvalues --- 0.06069 0.06254 0.06370 0.06485 0.06589 Eigenvalues --- 0.06725 0.06754 0.07019 0.07061 0.07317 Eigenvalues --- 0.07843 0.07863 0.07929 0.09016 0.09203 Eigenvalues --- 0.10937 0.11016 0.11041 0.11140 0.11349 Eigenvalues --- 0.11471 0.12889 0.13626 0.13647 0.13952 Eigenvalues --- 0.14042 0.15829 0.15985 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16030 0.16079 0.16108 0.16230 0.16503 Eigenvalues --- 0.17142 0.17185 0.18392 0.18724 0.19153 Eigenvalues --- 0.19430 0.20039 0.20256 0.20615 0.22000 Eigenvalues --- 0.22016 0.22190 0.22679 0.23502 0.23823 Eigenvalues --- 0.24963 0.24998 0.25302 0.25390 0.25718 Eigenvalues --- 0.26073 0.26434 0.26438 0.26580 0.26862 Eigenvalues --- 0.27421 0.27702 0.28404 0.29766 0.32173 Eigenvalues --- 0.33640 0.34110 0.34140 0.34184 0.34216 Eigenvalues --- 0.34266 0.34338 0.34354 0.34368 0.34375 Eigenvalues --- 0.34395 0.34433 0.34453 0.34579 0.34623 Eigenvalues --- 0.34700 0.37700 0.37848 0.38116 0.38266 Eigenvalues --- 0.38797 0.39589 0.39801 0.40041 0.40414 Eigenvalues --- 0.41300 0.41416 0.41533 0.41551 0.41595 Eigenvalues --- 0.41620 0.42349 0.42982 0.43316 0.43867 Eigenvalues --- 0.43883 0.43923 0.43961 0.44095 0.44414 Eigenvalues --- 0.44714 0.47275 0.50889 0.51139 0.51180 Eigenvalues --- 0.51216 0.51262 0.51327 0.51379 0.54382 Eigenvalues --- 1.344751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.43382 -0.31118 -0.22348 0.04604 0.05306 DIIS coeff's: 0.03028 -0.02079 -0.00106 -0.02093 0.01609 DIIS coeff's: -0.00186 Cosine: 0.913 > 0.500 Length: 1.161 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01280755 RMS(Int)= 0.00002343 Iteration 2 RMS(Cart)= 0.00006762 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64051 -0.00001 -0.00001 -0.00007 -0.00007 2.64043 R2 2.63710 0.00002 -0.00001 0.00007 0.00005 2.63716 R3 2.05309 0.00007 0.00017 0.00002 0.00019 2.05328 R4 2.63394 -0.00000 -0.00002 0.00005 0.00003 2.63396 R5 2.05279 0.00008 0.00017 0.00002 0.00019 2.05298 R6 2.63786 -0.00002 -0.00004 -0.00001 -0.00005 2.63781 R7 2.05276 0.00008 0.00018 0.00001 0.00019 2.05296 R8 2.64638 -0.00002 -0.00004 -0.00002 -0.00006 2.64632 R9 2.05344 0.00007 0.00016 -0.00000 0.00016 2.05360 R10 2.64594 0.00004 0.00006 0.00010 0.00015 2.64609 R11 2.05501 0.00010 0.00015 0.00005 0.00020 2.05521 R12 2.86743 0.00006 0.00005 0.00010 0.00016 2.86758 R13 2.68626 -0.00005 0.00011 -0.00015 -0.00004 2.68621 R14 2.08143 -0.00000 -0.00003 -0.00001 -0.00003 2.08140 R15 2.07669 -0.00000 -0.00001 -0.00001 -0.00001 2.07668 R16 2.86318 0.00003 0.00009 0.00006 0.00015 2.86333 R17 2.70724 0.00003 0.00002 0.00016 0.00018 2.70742 R18 2.07877 -0.00002 -0.00003 -0.00006 -0.00009 2.07868 R19 2.06655 -0.00002 -0.00002 -0.00005 -0.00007 2.06648 R20 2.78348 0.00030 -0.00007 0.00038 0.00031 2.78378 R21 2.19183 -0.00002 0.00002 -0.00003 -0.00001 2.19182 R22 2.87447 -0.00005 0.00008 -0.00006 0.00002 2.87449 R23 2.90544 -0.00000 0.00000 -0.00002 -0.00002 2.90542 R24 2.70556 0.00003 -0.00000 0.00006 0.00006 2.70562 R25 2.08198 -0.00003 0.00001 -0.00007 -0.00005 2.08193 R26 2.90514 -0.00002 -0.00013 -0.00003 -0.00016 2.90497 R27 2.70863 0.00002 -0.00010 0.00002 -0.00009 2.70854 R28 2.08036 -0.00001 0.00003 -0.00004 -0.00001 2.08035 R29 2.88699 0.00005 0.00004 0.00015 0.00019 2.88718 R30 2.68077 -0.00001 0.00003 -0.00001 0.00002 2.68079 R31 2.08358 0.00001 0.00001 0.00002 0.00003 2.08361 R32 2.88930 0.00007 -0.00001 0.00030 0.00029 2.88959 R33 2.67696 -0.00000 0.00004 0.00000 0.00004 2.67700 R34 2.08334 -0.00000 0.00000 -0.00001 -0.00001 2.08333 R35 2.87818 0.00004 0.00006 0.00007 0.00013 2.87831 R36 2.68943 -0.00000 0.00006 -0.00001 0.00005 2.68948 R37 2.08372 -0.00001 -0.00000 -0.00004 -0.00004 2.08368 R38 2.88208 0.00001 -0.00000 0.00006 0.00005 2.88213 R39 2.68565 -0.00001 0.00005 -0.00002 0.00003 2.68568 R40 2.08398 -0.00001 -0.00002 -0.00004 -0.00006 2.08391 R41 2.88935 0.00003 0.00005 0.00003 0.00008 2.88943 R42 2.68639 -0.00005 -0.00002 -0.00011 -0.00013 2.68625 R43 2.08004 -0.00000 0.00003 -0.00000 0.00003 2.08007 R44 2.88988 0.00004 0.00008 0.00003 0.00012 2.89000 R45 2.68431 -0.00010 0.00016 -0.00027 -0.00011 2.68420 R46 2.07826 0.00002 -0.00002 0.00007 0.00005 2.07832 R47 2.67545 0.00015 -0.00017 0.00035 0.00018 2.67563 R48 2.63693 0.00002 -0.00003 0.00017 0.00014 2.63707 R49 2.09113 -0.00003 0.00006 -0.00012 -0.00006 2.09107 R50 2.67960 0.00009 0.00001 0.00026 0.00027 2.67987 R51 2.64722 0.00000 -0.00032 0.00017 -0.00015 2.64707 R52 2.08326 -0.00002 0.00008 -0.00010 -0.00002 2.08324 R53 2.72926 -0.00008 0.00006 0.00014 0.00020 2.72946 R54 2.07049 -0.00003 0.00004 -0.00011 -0.00008 2.07041 R55 1.83043 0.00002 -0.00002 0.00004 0.00002 1.83045 R56 1.83734 0.00003 -0.00003 0.00007 0.00004 1.83737 R57 1.83708 0.00004 -0.00005 0.00009 0.00004 1.83712 R58 1.83543 0.00002 -0.00004 0.00003 -0.00000 1.83542 R59 1.83584 0.00001 -0.00003 0.00002 -0.00001 1.83583 R60 1.83480 0.00000 0.00002 0.00002 0.00004 1.83484 R61 1.83474 0.00002 0.00001 0.00002 0.00003 1.83477 A1 2.09331 0.00001 0.00002 0.00000 0.00002 2.09333 A2 2.09447 -0.00000 -0.00000 -0.00001 -0.00001 2.09446 A3 2.09541 -0.00001 -0.00002 0.00001 -0.00001 2.09539 A4 2.09654 0.00000 0.00002 -0.00002 0.00000 2.09654 A5 2.09651 0.00000 0.00004 -0.00002 0.00002 2.09653 A6 2.09012 -0.00000 -0.00006 0.00004 -0.00002 2.09010 A7 2.09500 -0.00001 -0.00001 0.00003 0.00002 2.09502 A8 2.09818 -0.00000 0.00003 -0.00007 -0.00005 2.09813 A9 2.09001 0.00002 -0.00001 0.00005 0.00003 2.09004 A10 2.09689 -0.00000 -0.00006 0.00005 -0.00001 2.09688 A11 2.09582 0.00000 0.00000 -0.00002 -0.00002 2.09581 A12 2.09034 0.00000 0.00006 -0.00003 0.00003 2.09036 A13 2.09756 -0.00000 -0.00004 -0.00003 -0.00006 2.09750 A14 2.09542 0.00001 0.00002 0.00002 0.00005 2.09546 A15 2.09002 -0.00000 0.00002 0.00000 0.00002 2.09003 A16 1.88547 0.00002 -0.00011 0.00003 -0.00008 1.88539 A17 1.89495 -0.00005 0.00003 -0.00032 -0.00030 1.89465 A18 1.88551 0.00001 0.00009 0.00006 0.00015 1.88566 A19 1.94943 0.00002 0.00001 0.00011 0.00012 1.94955 A20 1.95331 -0.00000 -0.00003 0.00008 0.00005 1.95336 A21 1.89333 0.00001 0.00001 0.00003 0.00004 1.89338 A22 1.89228 0.00005 -0.00011 0.00030 0.00019 1.89247 A23 1.91974 0.00001 -0.00002 0.00019 0.00017 1.91990 A24 1.90367 -0.00003 -0.00010 -0.00032 -0.00042 1.90325 A25 1.91512 -0.00002 0.00002 -0.00007 -0.00005 1.91507 A26 1.92501 -0.00001 -0.00002 -0.00012 -0.00014 1.92487 A27 1.90797 0.00000 0.00023 0.00002 0.00025 1.90822 A28 2.08703 0.00001 0.00006 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0.00137 0.00004 0.95947 D138 -1.14462 0.00003 -0.00121 0.00141 0.00020 -1.14442 D139 1.00793 0.00002 -0.00046 0.00057 0.00012 1.00804 D140 3.07354 -0.00002 -0.00018 0.00012 -0.00006 3.07348 D141 -1.10335 -0.00000 -0.00005 0.00024 0.00019 -1.10316 D142 3.07353 0.00003 -0.00031 0.00057 0.00026 3.07379 D143 -1.14404 -0.00001 -0.00003 0.00012 0.00008 -1.14396 D144 0.96226 0.00001 0.00009 0.00024 0.00033 0.96259 D145 -1.06109 0.00002 -0.00044 0.00061 0.00017 -1.06093 D146 1.00452 -0.00001 -0.00016 0.00016 -0.00001 1.00451 D147 3.11082 0.00000 -0.00004 0.00028 0.00024 3.11106 D148 -3.11828 -0.00002 0.00014 -0.00041 -0.00027 -3.11855 D149 1.08413 -0.00000 -0.00007 -0.00032 -0.00039 1.08374 D150 -1.02917 0.00001 0.00011 -0.00023 -0.00012 -1.02929 D151 -1.11345 0.00001 -0.00024 -0.00009 -0.00033 -1.11378 D152 3.11348 -0.00001 -0.00017 -0.00012 -0.00029 3.11319 D153 0.99918 -0.00001 -0.00021 -0.00024 -0.00045 0.99873 D154 2.96475 0.00001 -0.00005 -0.00066 -0.00070 2.96405 D155 -1.23549 -0.00001 -0.00001 -0.00082 -0.00083 -1.23632 D156 0.87074 -0.00001 -0.00001 -0.00075 -0.00076 0.86998 D157 -1.13562 -0.00001 0.00016 -0.00082 -0.00067 -1.13629 D158 3.10069 -0.00004 -0.00023 -0.00045 -0.00068 3.10001 D159 0.98420 0.00003 -0.00002 -0.00049 -0.00052 0.98368 D160 -3.07111 0.00002 0.00016 0.00071 0.00087 -3.07024 D161 -0.99608 0.00004 0.00042 0.00031 0.00073 -0.99535 D162 1.10880 -0.00002 0.00001 0.00047 0.00047 1.10927 D163 3.04654 0.00002 0.00118 0.00044 0.00162 3.04817 D164 -1.08297 0.00005 0.00151 0.00036 0.00187 -1.08110 D165 1.03726 -0.00001 0.00091 0.00062 0.00153 1.03879 Item Value Threshold Converged? Maximum Force 0.000325 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.076848 0.010000 NO RMS Displacement 0.012824 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.683437 -3.306440 2.856436 2 6 0 3.929610 -3.285795 2.224809 3 6 0 1.573616 -2.742275 2.225959 4 6 0 4.065698 -2.705475 0.964856 5 6 0 1.707050 -2.162847 0.963064 6 6 0 -5.393220 1.476377 1.158227 7 6 0 -0.713613 1.564757 -0.644430 8 6 0 3.972231 -2.211028 -1.943646 9 6 0 2.953117 -2.145845 0.324527 10 6 0 -4.701592 0.602150 0.128634 11 6 0 0.680650 1.703597 -0.067700 12 6 0 -5.107162 -0.877020 0.235519 13 6 0 1.220930 3.138848 -0.173892 14 6 0 -4.303655 -1.699202 -0.770791 15 6 0 2.661556 3.182151 0.336875 16 6 0 -2.808361 -1.461051 -0.605485 17 6 0 3.530245 2.145278 -0.367666 18 6 0 -2.531652 0.041757 -0.659400 19 6 0 2.857753 0.777784 -0.239059 20 6 0 3.082050 -1.471012 -1.032590 21 7 0 4.663562 -2.809783 -2.656970 22 8 0 -5.147211 2.834570 0.818517 23 8 0 -6.497416 -0.998041 -0.019453 24 8 0 0.390295 3.995844 0.589250 25 8 0 -4.657518 -3.063917 -0.576207 26 8 0 3.137749 4.505618 0.133187 27 8 0 -2.149401 -2.166282 -1.649082 28 8 0 4.808852 2.182682 0.249864 29 8 0 -3.288639 0.709668 0.333366 30 8 0 1.553582 0.828800 -0.793694 31 8 0 -1.172886 0.229370 -0.402656 32 8 0 3.628592 -0.135522 -0.969694 33 1 0 2.578843 -3.762425 3.837113 34 1 0 4.795063 -3.726280 2.711843 35 1 0 0.603436 -2.752298 2.714701 36 1 0 5.032626 -2.700799 0.468883 37 1 0 0.846820 -1.705168 0.480010 38 1 0 -4.994616 1.227058 2.154267 39 1 0 -6.465717 1.237319 1.142350 40 1 0 -0.694332 1.760498 -1.726694 41 1 0 -1.374755 2.287058 -0.157622 42 1 0 -4.967408 0.974692 -0.873521 43 1 0 0.652572 1.407357 0.992193 44 1 0 -4.863285 -1.236070 1.249093 45 1 0 1.223220 3.435734 -1.235614 46 1 0 -4.593790 -1.376205 -1.784352 47 1 0 2.649852 2.945805 1.413947 48 1 0 -2.488341 -1.822456 0.383740 49 1 0 3.595903 2.387185 -1.438519 50 1 0 -2.794779 0.438127 -1.658449 51 1 0 2.797455 0.476900 0.819776 52 1 0 2.093173 -1.413731 -1.500793 53 1 0 -5.569571 3.388129 1.491890 54 1 0 -6.664200 -1.949338 -0.131594 55 1 0 0.853709 4.849260 0.634243 56 1 0 -4.125181 -3.582141 -1.201839 57 1 0 4.066345 4.513789 0.418525 58 1 0 -1.206875 -1.941898 -1.585439 59 1 0 5.368772 1.537821 -0.212013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1666428 0.0788491 0.0613118 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3487.6484100652 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.47391887 A.U. after 10 cycles Convg = 0.3755D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000188790 RMS 0.000017064 Step number 12 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.41D+00 RLast= 2.57D-02 DXMaxT set to 5.34D-01 Eigenvalues --- 0.00176 0.00241 0.00362 0.00397 0.00506 Eigenvalues --- 0.00535 0.00566 0.00643 0.00937 0.01054 Eigenvalues --- 0.01183 0.01292 0.01308 0.01317 0.01336 Eigenvalues --- 0.01344 0.01349 0.01353 0.01408 0.01484 Eigenvalues --- 0.01711 0.01904 0.01931 0.01969 0.01999 Eigenvalues --- 0.02007 0.02016 0.02021 0.02545 0.02826 Eigenvalues --- 0.02852 0.03102 0.03107 0.04360 0.04376 Eigenvalues --- 0.04676 0.04735 0.04764 0.04824 0.04856 Eigenvalues --- 0.04901 0.05196 0.05201 0.05343 0.05501 Eigenvalues --- 0.05525 0.05739 0.05807 0.05840 0.05896 Eigenvalues --- 0.06067 0.06234 0.06374 0.06489 0.06584 Eigenvalues --- 0.06723 0.06757 0.06995 0.07067 0.07339 Eigenvalues --- 0.07827 0.07856 0.07928 0.09020 0.09144 Eigenvalues --- 0.10974 0.11013 0.11048 0.11141 0.11319 Eigenvalues --- 0.11491 0.12912 0.13600 0.13650 0.13907 Eigenvalues --- 0.14031 0.15816 0.15982 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16036 0.16068 0.16092 0.16249 0.16517 Eigenvalues --- 0.17158 0.17209 0.18355 0.18761 0.19160 Eigenvalues --- 0.19503 0.20019 0.20278 0.20667 0.22000 Eigenvalues --- 0.22017 0.22189 0.22636 0.23518 0.23795 Eigenvalues --- 0.24963 0.25007 0.25163 0.25319 0.25722 Eigenvalues --- 0.26059 0.26405 0.26445 0.26581 0.26876 Eigenvalues --- 0.27429 0.27696 0.28396 0.29763 0.32064 Eigenvalues --- 0.32917 0.34114 0.34138 0.34185 0.34211 Eigenvalues --- 0.34251 0.34310 0.34341 0.34358 0.34368 Eigenvalues --- 0.34388 0.34404 0.34444 0.34525 0.34611 Eigenvalues --- 0.34636 0.37620 0.37722 0.38009 0.38247 Eigenvalues --- 0.38733 0.39266 0.39828 0.39969 0.40451 Eigenvalues --- 0.40749 0.41327 0.41425 0.41546 0.41572 Eigenvalues --- 0.41598 0.41647 0.43070 0.43417 0.43882 Eigenvalues --- 0.43890 0.43926 0.43971 0.44070 0.44377 Eigenvalues --- 0.44710 0.46174 0.49064 0.51129 0.51172 Eigenvalues --- 0.51209 0.51245 0.51325 0.51384 0.51409 Eigenvalues --- 1.344491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.42263 -0.37954 -0.18046 0.12357 0.02397 DIIS coeff's: -0.00903 -0.00137 0.00242 -0.00300 0.00272 DIIS coeff's: -0.00201 0.00011 Cosine: 0.987 > 0.500 Length: 1.176 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00538413 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64043 -0.00001 -0.00003 -0.00002 -0.00005 2.64039 R2 2.63716 0.00001 0.00003 0.00001 0.00004 2.63720 R3 2.05328 0.00001 0.00012 -0.00004 0.00008 2.05336 R4 2.63396 0.00001 -0.00001 0.00005 0.00004 2.63400 R5 2.05298 0.00001 0.00012 -0.00005 0.00007 2.05305 R6 2.63781 -0.00001 -0.00002 -0.00003 -0.00005 2.63776 R7 2.05296 0.00001 0.00012 -0.00005 0.00007 2.05303 R8 2.64632 -0.00001 -0.00004 -0.00001 -0.00005 2.64627 R9 2.05360 0.00001 0.00010 -0.00003 0.00007 2.05368 R10 2.64609 0.00001 0.00011 -0.00004 0.00007 2.64616 R11 2.05521 0.00002 0.00015 -0.00006 0.00009 2.05530 R12 2.86758 0.00002 0.00014 -0.00005 0.00009 2.86767 R13 2.68621 -0.00006 -0.00009 -0.00009 -0.00017 2.68604 R14 2.08140 0.00000 0.00000 0.00000 0.00000 2.08140 R15 2.07668 0.00000 -0.00001 0.00003 0.00002 2.07670 R16 2.86333 -0.00001 0.00004 -0.00005 -0.00001 2.86332 R17 2.70742 0.00003 0.00009 0.00004 0.00013 2.70755 R18 2.07868 -0.00001 -0.00005 -0.00001 -0.00005 2.07863 R19 2.06648 0.00001 -0.00003 0.00003 0.00000 2.06648 R20 2.78378 0.00019 0.00037 0.00016 0.00053 2.78432 R21 2.19182 -0.00001 -0.00001 0.00001 -0.00001 2.19181 R22 2.87449 -0.00004 -0.00002 -0.00009 -0.00011 2.87438 R23 2.90542 -0.00001 -0.00003 -0.00006 -0.00010 2.90533 R24 2.70562 0.00000 0.00004 -0.00006 -0.00002 2.70559 R25 2.08193 -0.00001 -0.00005 0.00001 -0.00003 2.08189 R26 2.90497 -0.00001 -0.00005 -0.00006 -0.00011 2.90487 R27 2.70854 0.00003 0.00004 0.00004 0.00008 2.70862 R28 2.08035 -0.00001 -0.00002 0.00000 -0.00002 2.08033 R29 2.88718 0.00002 0.00009 0.00002 0.00011 2.88729 R30 2.68079 -0.00003 -0.00002 -0.00006 -0.00008 2.68071 R31 2.08361 0.00000 0.00003 -0.00001 0.00002 2.08363 R32 2.88959 0.00002 0.00015 -0.00002 0.00013 2.88972 R33 2.67700 -0.00001 -0.00002 0.00001 -0.00001 2.67699 R34 2.08333 -0.00000 0.00001 -0.00001 -0.00000 2.08333 R35 2.87831 0.00002 0.00008 0.00004 0.00012 2.87843 R36 2.68948 -0.00002 -0.00000 -0.00004 -0.00004 2.68944 R37 2.08368 -0.00000 -0.00001 -0.00001 -0.00002 2.08367 R38 2.88213 0.00002 0.00001 0.00007 0.00007 2.88220 R39 2.68568 -0.00000 -0.00002 0.00003 0.00001 2.68569 R40 2.08391 -0.00001 -0.00002 -0.00003 -0.00004 2.08387 R41 2.88943 0.00001 0.00010 -0.00005 0.00005 2.88948 R42 2.68625 -0.00004 -0.00007 -0.00009 -0.00016 2.68609 R43 2.08007 -0.00000 0.00001 -0.00001 -0.00000 2.08006 R44 2.89000 0.00002 0.00009 -0.00000 0.00009 2.89009 R45 2.68420 -0.00008 -0.00016 -0.00009 -0.00025 2.68395 R46 2.07832 0.00000 0.00004 -0.00002 0.00003 2.07834 R47 2.67563 0.00008 0.00023 0.00005 0.00027 2.67590 R48 2.63707 -0.00000 0.00005 -0.00005 -0.00000 2.63707 R49 2.09107 -0.00003 -0.00005 -0.00007 -0.00012 2.09095 R50 2.67987 0.00004 0.00020 -0.00001 0.00019 2.68006 R51 2.64707 0.00007 0.00011 0.00007 0.00018 2.64725 R52 2.08324 -0.00002 -0.00005 -0.00003 -0.00008 2.08316 R53 2.72946 -0.00004 0.00003 -0.00008 -0.00005 2.72941 R54 2.07041 -0.00002 -0.00007 -0.00000 -0.00007 2.07034 R55 1.83045 0.00000 0.00002 -0.00001 0.00001 1.83046 R56 1.83737 0.00001 0.00004 -0.00001 0.00003 1.83740 R57 1.83712 0.00001 0.00005 -0.00002 0.00003 1.83715 R58 1.83542 0.00001 0.00002 -0.00001 0.00000 1.83543 R59 1.83583 -0.00000 0.00001 -0.00002 -0.00001 1.83582 R60 1.83484 -0.00001 0.00000 -0.00003 -0.00003 1.83481 R61 1.83477 0.00000 0.00003 -0.00002 0.00001 1.83478 A1 2.09333 0.00000 0.00003 -0.00000 0.00002 2.09336 A2 2.09446 0.00000 -0.00001 0.00001 0.00001 2.09447 A3 2.09539 -0.00001 -0.00002 -0.00001 -0.00003 2.09536 A4 2.09654 -0.00000 0.00000 -0.00002 -0.00002 2.09653 A5 2.09653 0.00000 0.00000 0.00001 0.00001 2.09654 A6 2.09010 0.00000 -0.00000 0.00001 0.00000 2.09011 A7 2.09502 -0.00000 -0.00002 0.00001 -0.00001 2.09501 A8 2.09813 -0.00000 -0.00003 -0.00002 -0.00006 2.09807 A9 2.09004 0.00001 0.00005 0.00001 0.00006 2.09010 A10 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A11 2.09581 0.00000 0.00001 0.00000 0.00001 2.09582 A12 2.09036 -0.00000 -0.00001 -0.00000 -0.00001 2.09035 A13 2.09750 0.00000 -0.00001 -0.00000 -0.00001 2.09748 A14 2.09546 -0.00000 0.00000 0.00002 0.00002 2.09548 A15 2.09003 -0.00000 0.00001 -0.00001 -0.00001 2.09003 A16 1.88539 0.00001 0.00002 0.00003 0.00005 1.88544 A17 1.89465 -0.00002 -0.00025 0.00005 -0.00019 1.89446 A18 1.88566 -0.00000 0.00003 -0.00002 0.00001 1.88567 A19 1.94955 0.00000 0.00012 0.00000 0.00012 1.94967 A20 1.95336 -0.00001 0.00007 -0.00006 0.00000 1.95336 A21 1.89338 0.00000 -0.00000 0.00000 -0.00000 1.89338 A22 1.89247 0.00002 0.00013 0.00003 0.00016 1.89263 A23 1.91990 -0.00000 0.00006 -0.00002 0.00004 1.91995 A24 1.90325 -0.00001 -0.00015 -0.00003 -0.00019 1.90306 A25 1.91507 -0.00001 -0.00001 -0.00012 -0.00013 1.91494 A26 1.92487 -0.00000 -0.00004 0.00005 0.00001 1.92488 A27 1.90822 0.00001 0.00001 0.00009 0.00011 1.90832 A28 2.08706 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0.00234 3.05375 D137 0.95947 0.00003 0.00068 0.00170 0.00238 0.96185 D138 -1.14442 0.00002 0.00080 0.00153 0.00234 -1.14209 D139 1.00804 0.00000 0.00024 -0.00000 0.00023 1.00828 D140 3.07348 -0.00000 0.00020 0.00008 0.00028 3.07376 D141 -1.10316 -0.00000 0.00028 0.00001 0.00030 -1.10286 D142 3.07379 0.00001 0.00032 0.00006 0.00037 3.07417 D143 -1.14396 0.00000 0.00028 0.00014 0.00042 -1.14354 D144 0.96259 0.00000 0.00036 0.00007 0.00044 0.96303 D145 -1.06093 0.00001 0.00030 0.00013 0.00044 -1.06049 D146 1.00451 0.00000 0.00027 0.00022 0.00048 1.00499 D147 3.11106 0.00000 0.00035 0.00015 0.00050 3.11156 D148 -3.11855 -0.00001 -0.00025 -0.00036 -0.00061 -3.11916 D149 1.08374 -0.00001 -0.00023 -0.00035 -0.00059 1.08315 D150 -1.02929 0.00000 -0.00005 -0.00042 -0.00046 -1.02975 D151 -1.11378 -0.00000 0.00001 -0.00013 -0.00011 -1.11389 D152 3.11319 -0.00002 0.00002 -0.00014 -0.00012 3.11307 D153 0.99873 -0.00000 0.00003 -0.00004 -0.00001 0.99872 D154 2.96405 0.00001 -0.00008 -0.00042 -0.00050 2.96355 D155 -1.23632 -0.00000 -0.00020 -0.00045 -0.00065 -1.23697 D156 0.86998 -0.00002 -0.00025 -0.00062 -0.00087 0.86911 D157 -1.13629 -0.00001 -0.00022 -0.00016 -0.00038 -1.13667 D158 3.10001 -0.00002 -0.00028 -0.00021 -0.00050 3.09951 D159 0.98368 0.00001 -0.00014 -0.00015 -0.00030 0.98339 D160 -3.07024 0.00000 0.00029 -0.00013 0.00016 -3.07009 D161 -0.99535 0.00001 0.00027 -0.00010 0.00017 -0.99518 D162 1.10927 -0.00001 0.00010 -0.00013 -0.00003 1.10925 D163 3.04817 0.00001 0.00051 0.00040 0.00091 3.04907 D164 -1.08110 0.00001 0.00052 0.00036 0.00089 -1.08021 D165 1.03879 0.00001 0.00046 0.00048 0.00094 1.03973 Item Value Threshold Converged? Maximum Force 0.000189 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.035067 0.010000 NO RMS Displacement 0.005388 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.672810 -3.303463 2.859881 2 6 0 3.920440 -3.285368 2.231112 3 6 0 1.565165 -2.738698 2.226077 4 6 0 4.060197 -2.706942 0.970666 5 6 0 1.702256 -2.161232 0.962705 6 6 0 -5.386310 1.476857 1.165515 7 6 0 -0.711663 1.564321 -0.649322 8 6 0 3.974327 -2.215653 -1.938877 9 6 0 2.949844 -2.146785 0.326998 10 6 0 -4.698540 0.604291 0.131866 11 6 0 0.681962 1.702591 -0.070934 12 6 0 -5.105618 -0.874589 0.236273 13 6 0 1.223030 3.137482 -0.177143 14 6 0 -4.305617 -1.695447 -0.773991 15 6 0 2.663122 3.180465 0.335358 16 6 0 -2.809532 -1.459437 -0.612225 17 6 0 3.532240 2.142821 -0.367602 18 6 0 -2.531159 0.043195 -0.663118 19 6 0 2.858822 0.775725 -0.239032 20 6 0 3.082526 -1.473677 -1.030547 21 7 0 4.666861 -2.815751 -2.649897 22 8 0 -5.139917 2.835519 0.828342 23 8 0 -6.496606 -0.993438 -0.015461 24 8 0 0.391837 3.995306 0.584447 25 8 0 -4.660487 -3.060149 -0.581326 26 8 0 3.139839 4.503731 0.131539 27 8 0 -2.154583 -2.162830 -1.659463 28 8 0 4.810084 2.179884 0.251226 29 8 0 -3.284959 0.709518 0.333339 30 8 0 1.555385 0.827122 -0.795609 31 8 0 -1.171631 0.228839 -0.408990 32 8 0 3.630203 -0.138667 -0.967918 33 1 0 2.565343 -3.757913 3.841004 34 1 0 4.784219 -3.726330 2.720766 35 1 0 0.593855 -2.746761 2.712691 36 1 0 5.028307 -2.704182 0.476907 37 1 0 0.843729 -1.703018 0.477029 38 1 0 -4.985017 1.224611 2.159740 39 1 0 -6.459104 1.238927 1.152208 40 1 0 -0.691170 1.760678 -1.731422 41 1 0 -1.373090 2.286488 -0.162696 42 1 0 -4.966458 0.979621 -0.868668 43 1 0 0.652465 1.406765 0.989026 44 1 0 -4.859528 -1.236391 1.248345 45 1 0 1.226981 3.433876 -1.238994 46 1 0 -4.598024 -1.369999 -1.786102 47 1 0 2.650068 2.944697 1.412517 48 1 0 -2.487145 -1.823669 0.375192 49 1 0 3.599044 2.383994 -1.438564 50 1 0 -2.796303 0.442501 -1.660394 51 1 0 2.796730 0.475485 0.819838 52 1 0 2.094838 -1.415995 -1.501118 53 1 0 -5.557313 3.387918 1.505758 54 1 0 -6.664758 -1.944360 -0.128857 55 1 0 0.855302 4.848740 0.628891 56 1 0 -4.130652 -3.577596 -1.209723 57 1 0 4.067752 4.512226 0.419061 58 1 0 -1.211266 -1.941583 -1.596802 59 1 0 5.370038 1.534110 -0.209339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1666516 0.0788755 0.0613521 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3487.9099580383 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1660.47391988 A.U. after 10 cycles Convg = 0.2829D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000029904 RMS 0.000005744 Step number 13 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.88D+00 RLast= 1.09D-02 DXMaxT set to 5.34D-01 Eigenvalues --- 0.00163 0.00241 0.00364 0.00403 0.00513 Eigenvalues --- 0.00536 0.00555 0.00645 0.00851 0.01058 Eigenvalues --- 0.01109 0.01190 0.01293 0.01316 0.01322 Eigenvalues --- 0.01337 0.01344 0.01349 0.01355 0.01492 Eigenvalues --- 0.01710 0.01904 0.01930 0.01969 0.01999 Eigenvalues --- 0.02007 0.02016 0.02022 0.02537 0.02831 Eigenvalues --- 0.02850 0.03100 0.03106 0.04373 0.04380 Eigenvalues --- 0.04686 0.04737 0.04765 0.04825 0.04838 Eigenvalues --- 0.04906 0.05190 0.05200 0.05344 0.05515 Eigenvalues --- 0.05552 0.05733 0.05811 0.05846 0.05885 Eigenvalues --- 0.06067 0.06209 0.06384 0.06490 0.06633 Eigenvalues --- 0.06720 0.06762 0.06993 0.07069 0.07391 Eigenvalues --- 0.07850 0.07855 0.07929 0.09083 0.09130 Eigenvalues --- 0.10884 0.10996 0.11064 0.11119 0.11282 Eigenvalues --- 0.11461 0.12916 0.13590 0.13663 0.13886 Eigenvalues --- 0.14021 0.15783 0.15956 0.15990 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16022 Eigenvalues --- 0.16040 0.16087 0.16102 0.16303 0.16537 Eigenvalues --- 0.17164 0.17205 0.18370 0.18776 0.19124 Eigenvalues --- 0.19564 0.19999 0.20293 0.20663 0.21997 Eigenvalues --- 0.22019 0.22199 0.22554 0.23507 0.23810 Eigenvalues --- 0.24926 0.24963 0.25246 0.25515 0.25749 Eigenvalues --- 0.26046 0.26447 0.26472 0.26584 0.26863 Eigenvalues --- 0.27438 0.27685 0.28412 0.29814 0.32308 Eigenvalues --- 0.33106 0.34099 0.34141 0.34181 0.34210 Eigenvalues --- 0.34255 0.34318 0.34346 0.34362 0.34368 Eigenvalues --- 0.34385 0.34409 0.34455 0.34576 0.34624 Eigenvalues --- 0.34704 0.36813 0.37872 0.38051 0.38309 Eigenvalues --- 0.38661 0.39222 0.39837 0.39989 0.40450 Eigenvalues --- 0.40601 0.41360 0.41535 0.41565 0.41592 Eigenvalues --- 0.41654 0.41777 0.43115 0.43729 0.43883 Eigenvalues --- 0.43911 0.43940 0.44001 0.44364 0.44416 Eigenvalues --- 0.44701 0.47272 0.48417 0.51116 0.51178 Eigenvalues --- 0.51215 0.51244 0.51326 0.51355 0.51443 Eigenvalues --- 1.344541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.34232 -0.19283 -0.31007 0.12920 0.07720 DIIS coeff's: -0.03065 -0.01648 -0.00692 0.00576 0.00103 DIIS coeff's: 0.00440 -0.00341 0.00044 Cosine: 0.952 > 0.500 Length: 1.164 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00172013 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64039 0.00000 -0.00003 0.00002 -0.00001 2.64038 R2 2.63720 0.00000 0.00002 -0.00000 0.00002 2.63721 R3 2.05336 -0.00002 0.00001 -0.00002 -0.00001 2.05335 R4 2.63400 0.00000 0.00003 -0.00001 0.00002 2.63402 R5 2.05305 -0.00002 0.00001 -0.00002 -0.00001 2.05304 R6 2.63776 0.00000 -0.00001 0.00000 -0.00001 2.63774 R7 2.05303 -0.00002 0.00000 -0.00001 -0.00001 2.05302 R8 2.64627 0.00000 -0.00001 -0.00000 -0.00002 2.64626 R9 2.05368 -0.00001 0.00001 -0.00001 -0.00000 2.05367 R10 2.64616 0.00000 0.00002 0.00002 0.00003 2.64620 R11 2.05530 -0.00002 0.00002 -0.00003 -0.00001 2.05529 R12 2.86767 0.00001 0.00003 0.00003 0.00006 2.86773 R13 2.68604 -0.00001 -0.00010 0.00002 -0.00008 2.68596 R14 2.08140 -0.00000 0.00001 -0.00001 -0.00000 2.08140 R15 2.07670 0.00001 0.00001 0.00002 0.00003 2.07673 R16 2.86332 0.00000 -0.00001 0.00001 -0.00001 2.86331 R17 2.70755 0.00001 0.00006 -0.00001 0.00005 2.70761 R18 2.07863 -0.00000 -0.00002 0.00000 -0.00002 2.07861 R19 2.06648 0.00000 -0.00000 0.00001 0.00001 2.06649 R20 2.78432 0.00003 0.00025 0.00001 0.00027 2.78459 R21 2.19181 0.00000 -0.00001 0.00001 -0.00000 2.19181 R22 2.87438 -0.00001 -0.00005 -0.00002 -0.00007 2.87431 R23 2.90533 0.00000 -0.00003 0.00002 -0.00001 2.90531 R24 2.70559 0.00000 0.00000 0.00001 0.00001 2.70560 R25 2.08189 0.00000 -0.00002 0.00001 -0.00000 2.08189 R26 2.90487 0.00001 -0.00001 -0.00000 -0.00001 2.90485 R27 2.70862 0.00000 0.00004 -0.00001 0.00003 2.70865 R28 2.08033 -0.00000 -0.00002 -0.00000 -0.00002 2.08031 R29 2.88729 -0.00000 0.00005 -0.00004 0.00000 2.88729 R30 2.68071 -0.00000 -0.00003 0.00000 -0.00003 2.68068 R31 2.08363 -0.00000 0.00001 -0.00000 0.00001 2.08364 R32 2.88972 0.00000 0.00009 -0.00003 0.00007 2.88978 R33 2.67699 -0.00001 -0.00001 -0.00003 -0.00004 2.67695 R34 2.08333 0.00000 -0.00000 0.00001 0.00000 2.08333 R35 2.87843 0.00000 0.00004 0.00001 0.00005 2.87848 R36 2.68944 0.00000 -0.00003 0.00002 -0.00001 2.68942 R37 2.08367 0.00000 -0.00001 0.00002 0.00000 2.08367 R38 2.88220 0.00001 0.00003 0.00001 0.00005 2.88225 R39 2.68569 -0.00000 -0.00001 0.00000 -0.00000 2.68569 R40 2.08387 0.00000 -0.00002 0.00002 0.00000 2.08387 R41 2.88948 -0.00001 0.00000 -0.00004 -0.00004 2.88944 R42 2.68609 0.00001 -0.00007 0.00006 -0.00000 2.68609 R43 2.08006 -0.00000 -0.00001 -0.00001 -0.00001 2.08005 R44 2.89009 -0.00000 0.00001 0.00000 0.00002 2.89011 R45 2.68395 -0.00002 -0.00015 0.00001 -0.00013 2.68382 R46 2.07834 0.00000 0.00002 -0.00000 0.00002 2.07836 R47 2.67590 0.00003 0.00017 0.00002 0.00019 2.67609 R48 2.63707 0.00000 0.00002 -0.00004 -0.00001 2.63706 R49 2.09095 -0.00001 -0.00006 0.00000 -0.00006 2.09089 R50 2.68006 -0.00001 0.00009 -0.00009 -0.00001 2.68005 R51 2.64725 0.00002 0.00012 -0.00003 0.00010 2.64734 R52 2.08316 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0.00123 0.00249 0.96434 D138 -1.14209 0.00001 0.00122 0.00121 0.00243 -1.13966 D139 1.00828 0.00000 0.00027 -0.00012 0.00015 1.00843 D140 3.07376 -0.00000 0.00016 -0.00009 0.00008 3.07384 D141 -1.10286 -0.00000 0.00015 -0.00008 0.00007 -1.10279 D142 3.07417 0.00001 0.00029 -0.00011 0.00018 3.07434 D143 -1.14354 -0.00000 0.00018 -0.00008 0.00010 -1.14343 D144 0.96303 -0.00000 0.00017 -0.00007 0.00010 0.96313 D145 -1.06049 0.00001 0.00034 -0.00011 0.00023 -1.06026 D146 1.00499 -0.00000 0.00023 -0.00008 0.00016 1.00515 D147 3.11156 -0.00000 0.00022 -0.00006 0.00015 3.11171 D148 -3.11916 -0.00001 -0.00028 -0.00031 -0.00059 -3.11975 D149 1.08315 -0.00000 -0.00022 -0.00030 -0.00052 1.08263 D150 -1.02975 -0.00000 -0.00021 -0.00030 -0.00051 -1.03027 D151 -1.11389 0.00000 -0.00002 0.00005 0.00003 -1.11386 D152 3.11307 -0.00000 -0.00004 0.00007 0.00002 3.11309 D153 0.99872 -0.00001 -0.00002 0.00001 -0.00002 0.99871 D154 2.96355 -0.00000 -0.00029 -0.00010 -0.00039 2.96316 D155 -1.23697 -0.00000 -0.00037 -0.00014 -0.00050 -1.23748 D156 0.86911 -0.00000 -0.00042 -0.00011 -0.00054 0.86858 D157 -1.13667 -0.00001 -0.00031 -0.00001 -0.00032 -1.13699 D158 3.09951 -0.00000 -0.00021 -0.00009 -0.00030 3.09921 D159 0.98339 -0.00000 -0.00018 -0.00001 -0.00019 0.98319 D160 -3.07009 -0.00000 0.00007 -0.00000 0.00007 -3.07001 D161 -0.99518 -0.00000 -0.00003 0.00008 0.00005 -0.99513 D162 1.10925 -0.00000 0.00001 -0.00003 -0.00002 1.10923 D163 3.04907 -0.00000 0.00013 -0.00015 -0.00002 3.04906 D164 -1.08021 -0.00001 0.00007 -0.00016 -0.00009 -1.08030 D165 1.03973 0.00000 0.00022 -0.00015 0.00007 1.03980 Item Value Threshold Converged? Maximum Force 0.000030 0.002500 YES RMS Force 0.000006 0.001667 YES Maximum Displacement 0.012831 0.010000 NO RMS Displacement 0.001721 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670461 -3.303031 2.861015 2 6 0 3.918414 -3.285201 2.232889 3 6 0 1.563156 -2.738412 2.226465 4 6 0 4.058845 -2.707184 0.972322 5 6 0 1.700922 -2.161373 0.962980 6 6 0 -5.384380 1.476726 1.168266 7 6 0 -0.711116 1.564413 -0.650697 8 6 0 3.974231 -2.217134 -1.937546 9 6 0 2.948861 -2.147159 0.327919 10 6 0 -4.697746 0.604867 0.133223 11 6 0 0.682342 1.702466 -0.071869 12 6 0 -5.105203 -0.873975 0.236572 13 6 0 1.223724 3.137227 -0.178145 14 6 0 -4.306311 -1.694008 -0.775241 15 6 0 2.663751 3.180109 0.334646 16 6 0 -2.809973 -1.458672 -0.614603 17 6 0 3.532902 2.142100 -0.367789 18 6 0 -2.531075 0.043884 -0.664205 19 6 0 2.859048 0.775229 -0.239015 20 6 0 3.082273 -1.474456 -1.029713 21 7 0 4.666878 -2.817649 -2.648103 22 8 0 -5.137679 2.835578 0.832277 23 8 0 -6.496431 -0.992302 -0.013987 24 8 0 0.392576 3.995352 0.583118 25 8 0 -4.661394 -3.058826 -0.583837 26 8 0 3.140601 4.503265 0.130439 27 8 0 -2.156405 -2.161360 -1.663174 28 8 0 4.810525 2.179006 0.251346 29 8 0 -3.283958 0.709412 0.333616 30 8 0 1.555871 0.826776 -0.796179 31 8 0 -1.171329 0.228901 -0.410828 32 8 0 3.630453 -0.139677 -0.967329 33 1 0 2.562457 -3.757139 3.842233 34 1 0 4.781918 -3.726051 2.723115 35 1 0 0.591621 -2.746265 2.712622 36 1 0 5.027202 -2.704638 0.479048 37 1 0 0.842691 -1.703207 0.476750 38 1 0 -4.982384 1.223256 2.161894 39 1 0 -6.457303 1.239267 1.155616 40 1 0 -0.690292 1.761010 -1.732738 41 1 0 -1.372592 2.286523 -0.164044 42 1 0 -4.966371 0.981241 -0.866728 43 1 0 0.652488 1.406712 0.988091 44 1 0 -4.858213 -1.236823 1.248055 45 1 0 1.227969 3.433438 -1.240048 46 1 0 -4.599452 -1.367337 -1.786749 47 1 0 2.650507 2.944719 1.411885 48 1 0 -2.486823 -1.824001 0.372150 49 1 0 3.600000 2.382922 -1.438820 50 1 0 -2.796904 0.444322 -1.660809 51 1 0 2.796435 0.475276 0.819882 52 1 0 2.094828 -1.416596 -1.500753 53 1 0 -5.552825 3.387484 1.511468 54 1 0 -6.664867 -1.943053 -0.128428 55 1 0 0.856358 4.848613 0.627629 56 1 0 -4.132058 -3.575694 -1.213138 57 1 0 4.068322 4.511986 0.418558 58 1 0 -1.212574 -1.942515 -1.599996 59 1 0 5.370319 1.532611 -0.208544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1666384 0.0788804 0.0613627 534 basis functions, 1004 primitive gaussians, 534 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3487.9315219123 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1660.47392016 A.U. after 7 cycles Convg = 0.8397D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000043058 RMS 0.000004668 Step number 14 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.28D+00 RLast= 6.26D-03 DXMaxT set to 5.34D-01 Eigenvalues --- 0.00162 0.00242 0.00363 0.00398 0.00506 Eigenvalues --- 0.00524 0.00554 0.00628 0.00717 0.01011 Eigenvalues --- 0.01061 0.01188 0.01293 0.01314 0.01321 Eigenvalues --- 0.01337 0.01344 0.01350 0.01355 0.01491 Eigenvalues --- 0.01713 0.01906 0.01930 0.01969 0.01999 Eigenvalues --- 0.02007 0.02016 0.02023 0.02540 0.02833 Eigenvalues --- 0.02847 0.03095 0.03107 0.04376 0.04379 Eigenvalues --- 0.04685 0.04741 0.04768 0.04826 0.04840 Eigenvalues --- 0.04909 0.05192 0.05202 0.05351 0.05521 Eigenvalues --- 0.05553 0.05739 0.05813 0.05844 0.05889 Eigenvalues --- 0.06070 0.06216 0.06390 0.06491 0.06649 Eigenvalues --- 0.06730 0.06764 0.07012 0.07075 0.07322 Eigenvalues --- 0.07847 0.07861 0.07935 0.09087 0.09185 Eigenvalues --- 0.10820 0.11007 0.11062 0.11136 0.11273 Eigenvalues --- 0.11446 0.12916 0.13625 0.13667 0.13955 Eigenvalues --- 0.14025 0.15805 0.15952 0.15989 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16023 Eigenvalues --- 0.16042 0.16103 0.16113 0.16318 0.16563 Eigenvalues --- 0.17163 0.17176 0.18372 0.18795 0.19119 Eigenvalues --- 0.19614 0.19997 0.20281 0.20657 0.21998 Eigenvalues --- 0.22021 0.22206 0.22621 0.23507 0.23818 Eigenvalues --- 0.24929 0.24963 0.25281 0.25543 0.25747 Eigenvalues --- 0.26108 0.26447 0.26489 0.26586 0.26883 Eigenvalues --- 0.27442 0.27697 0.28434 0.29812 0.32223 Eigenvalues --- 0.33362 0.34090 0.34138 0.34179 0.34216 Eigenvalues --- 0.34261 0.34337 0.34351 0.34367 0.34374 Eigenvalues --- 0.34396 0.34420 0.34471 0.34571 0.34618 Eigenvalues --- 0.34642 0.37227 0.37867 0.38126 0.38374 Eigenvalues --- 0.38742 0.39487 0.39854 0.40030 0.40463 Eigenvalues --- 0.41107 0.41364 0.41553 0.41573 0.41600 Eigenvalues --- 0.41684 0.42119 0.43129 0.43809 0.43883 Eigenvalues --- 0.43916 0.43946 0.44023 0.44398 0.44709 Eigenvalues --- 0.45230 0.47325 0.49635 0.51117 0.51177 Eigenvalues --- 0.51222 0.51261 0.51330 0.51385 0.51799 Eigenvalues --- 1.344621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.40829 -0.26785 -0.31353 0.18683 0.03288 DIIS coeff's: -0.04792 -0.00087 0.00459 -0.00256 -0.00120 DIIS coeff's: 0.00133 0.00034 -0.00038 0.00005 Cosine: 0.984 > 0.500 Length: 1.470 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00049637 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64038 0.00000 0.00000 -0.00000 0.00000 2.64038 R2 2.63721 -0.00000 0.00000 -0.00000 0.00000 2.63721 R3 2.05335 -0.00001 -0.00005 0.00001 -0.00003 2.05332 R4 2.63402 0.00000 0.00001 -0.00001 0.00000 2.63402 R5 2.05304 -0.00001 -0.00005 0.00002 -0.00004 2.05300 R6 2.63774 0.00001 -0.00000 0.00001 0.00001 2.63775 R7 2.05302 -0.00001 -0.00005 0.00002 -0.00004 2.05299 R8 2.64626 0.00001 0.00000 0.00002 0.00002 2.64627 R9 2.05367 -0.00001 -0.00004 0.00001 -0.00003 2.05364 R10 2.64620 -0.00001 -0.00001 -0.00001 -0.00002 2.64618 R11 2.05529 -0.00002 -0.00006 0.00002 -0.00004 2.05525 R12 2.86773 -0.00001 -0.00002 -0.00000 -0.00002 2.86771 R13 2.68596 0.00001 -0.00002 0.00003 0.00000 2.68596 R14 2.08140 -0.00000 -0.00000 0.00000 -0.00000 2.08140 R15 2.07673 -0.00000 0.00002 -0.00001 0.00001 2.07674 R16 2.86331 0.00000 -0.00002 0.00002 0.00001 2.86332 R17 2.70761 -0.00001 0.00001 -0.00002 -0.00001 2.70760 R18 2.07861 0.00000 0.00000 -0.00000 -0.00000 2.07861 R19 2.06649 0.00000 0.00001 -0.00001 0.00000 2.06649 R20 2.78459 -0.00004 0.00003 -0.00005 -0.00002 2.78456 R21 2.19181 0.00000 0.00000 -0.00000 0.00000 2.19181 R22 2.87431 0.00001 -0.00005 0.00005 0.00000 2.87431 R23 2.90531 0.00000 -0.00001 0.00002 0.00001 2.90532 R24 2.70560 -0.00001 -0.00001 -0.00002 -0.00003 2.70557 R25 2.08189 0.00001 0.00001 0.00001 0.00001 2.08190 R26 2.90485 0.00001 -0.00001 0.00003 0.00002 2.90487 R27 2.70865 -0.00000 0.00001 0.00000 0.00001 2.70866 R28 2.08031 0.00000 -0.00000 -0.00000 -0.00000 2.08031 R29 2.88729 -0.00001 -0.00002 -0.00002 -0.00004 2.88726 R30 2.68068 0.00000 -0.00002 0.00001 -0.00001 2.68067 R31 2.08364 -0.00000 -0.00001 0.00001 0.00000 2.08364 R32 2.88978 -0.00001 -0.00002 0.00001 -0.00001 2.88977 R33 2.67695 0.00001 -0.00001 0.00002 0.00001 2.67696 R34 2.08333 -0.00000 -0.00000 0.00000 -0.00000 2.08333 R35 2.87848 -0.00001 0.00001 -0.00001 0.00000 2.87848 R36 2.68942 -0.00001 -0.00001 -0.00002 -0.00003 2.68940 R37 2.08367 0.00000 0.00000 0.00002 0.00002 2.08369 R38 2.88225 0.00000 0.00003 -0.00001 0.00001 2.88226 R39 2.68569 0.00001 0.00001 0.00001 0.00002 2.68571 R40 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 R41 2.88944 -0.00000 -0.00004 0.00003 -0.00001 2.88943 R42 2.68609 0.00001 0.00000 0.00003 0.00003 2.68612 R43 2.08005 -0.00000 -0.00001 0.00000 -0.00001 2.08004 R44 2.89011 -0.00001 -0.00002 0.00000 -0.00001 2.89009 R45 2.68382 0.00001 -0.00002 0.00003 0.00000 2.68382 R46 2.07836 -0.00000 -0.00001 0.00001 -0.00000 2.07836 R47 2.67609 -0.00001 0.00002 0.00001 0.00003 2.67612 R48 2.63706 -0.00001 -0.00002 -0.00001 -0.00003 2.63703 R49 2.09089 0.00000 -0.00002 0.00002 -0.00001 2.09088 R50 2.68005 -0.00002 -0.00004 -0.00002 -0.00006 2.67999 R51 2.64734 -0.00000 0.00003 -0.00000 0.00003 2.64737 R52 2.08312 0.00001 -0.00001 0.00003 0.00002 2.08314 R53 2.72935 -0.00001 -0.00005 0.00001 -0.00005 2.72930 R54 2.07033 0.00000 0.00001 0.00000 0.00001 2.07034 R55 1.83045 -0.00000 -0.00001 0.00000 -0.00001 1.83044 R56 1.83741 -0.00000 -0.00001 0.00000 -0.00000 1.83740 R57 1.83715 -0.00000 -0.00001 0.00002 0.00000 1.83715 R58 1.83544 0.00000 0.00000 0.00001 0.00001 1.83544 R59 1.83581 -0.00000 -0.00001 0.00001 -0.00000 1.83581 R60 1.83479 -0.00000 -0.00001 -0.00001 -0.00002 1.83477 R61 1.83478 -0.00000 -0.00001 0.00001 0.00000 1.83478 A1 2.09337 -0.00000 0.00000 -0.00001 -0.00001 2.09336 A2 2.09447 0.00000 0.00001 -0.00000 0.00000 2.09448 A3 2.09534 0.00000 -0.00001 0.00001 0.00000 2.09535 A4 2.09652 -0.00000 -0.00001 0.00000 -0.00000 2.09651 A5 2.09656 -0.00000 0.00001 -0.00001 0.00000 2.09656 A6 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A7 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A8 2.09805 0.00000 -0.00001 0.00000 -0.00000 2.09804 A9 2.09014 -0.00000 0.00000 -0.00001 -0.00000 2.09013 A10 2.09688 0.00000 -0.00000 0.00001 0.00001 2.09689 A11 2.09582 -0.00000 -0.00000 -0.00001 -0.00001 2.09581 A12 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A13 2.09748 0.00000 0.00000 -0.00000 0.00000 2.09748 A14 2.09548 0.00000 -0.00000 0.00001 0.00001 2.09549 A15 2.09002 -0.00000 0.00000 -0.00001 -0.00001 2.09001 A16 1.88546 -0.00001 0.00000 -0.00003 -0.00003 1.88543 A17 1.89436 0.00001 0.00002 0.00004 0.00006 1.89442 A18 1.88573 -0.00000 0.00002 -0.00003 -0.00001 1.88572 A19 1.94971 -0.00000 -0.00001 0.00003 0.00002 1.94973 A20 1.95337 0.00000 -0.00002 -0.00001 -0.00002 1.95335 A21 1.89335 -0.00000 -0.00001 -0.00000 -0.00002 1.89333 A22 1.89269 -0.00000 0.00000 -0.00000 0.00000 1.89269 A23 1.91995 -0.00000 -0.00002 0.00002 -0.00000 1.91994 A24 1.90300 0.00000 -0.00000 -0.00001 -0.00001 1.90298 A25 1.91491 0.00000 -0.00002 0.00003 0.00001 1.91492 A26 1.92486 0.00000 0.00001 -0.00002 -0.00001 1.92485 A27 1.90838 -0.00000 0.00003 -0.00002 0.00001 1.90839 A28 2.08708 -0.00000 0.00000 -0.00001 -0.00001 2.08707 A29 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0.00003 0.00010 -0.92706 D104 -3.05314 -0.00000 0.00007 0.00002 0.00009 -3.05305 D105 1.12203 0.00000 0.00013 0.00004 0.00017 1.12220 D106 -3.02220 -0.00000 -0.00001 0.00004 0.00004 -3.02216 D107 1.13501 -0.00000 -0.00001 0.00003 0.00002 1.13503 D108 -0.97301 -0.00000 0.00005 0.00005 0.00010 -0.97291 D109 1.14023 -0.00000 0.00004 0.00005 0.00009 1.14032 D110 -0.98575 -0.00000 0.00003 0.00004 0.00007 -0.98568 D111 -3.09377 0.00000 0.00009 0.00006 0.00015 -3.09361 D112 -3.11503 0.00000 0.00021 0.00022 0.00043 -3.11460 D113 -0.98004 0.00000 0.00029 0.00020 0.00049 -0.97955 D114 1.12306 0.00000 0.00023 0.00021 0.00044 1.12350 D115 -0.93098 -0.00000 0.00004 -0.00004 -0.00000 -0.93099 D116 -3.05566 -0.00000 0.00002 -0.00002 0.00001 -3.05565 D117 1.11782 0.00000 0.00003 -0.00000 0.00002 1.11784 D118 -3.02384 -0.00000 0.00002 -0.00007 -0.00005 -3.02389 D119 1.13467 -0.00000 0.00000 -0.00004 -0.00004 1.13463 D120 -0.97504 0.00000 0.00001 -0.00003 -0.00002 -0.97506 D121 1.13839 -0.00000 0.00003 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1.00843 -0.00000 -0.00002 0.00002 0.00001 1.00843 D140 3.07384 0.00000 -0.00002 0.00005 0.00004 3.07387 D141 -1.10279 -0.00000 -0.00003 0.00001 -0.00002 -1.10281 D142 3.07434 -0.00000 -0.00002 0.00001 -0.00001 3.07434 D143 -1.14343 0.00000 -0.00002 0.00004 0.00002 -1.14341 D144 0.96313 -0.00000 -0.00003 -0.00000 -0.00003 0.96310 D145 -1.06026 -0.00000 0.00002 -0.00001 0.00001 -1.06025 D146 1.00515 0.00000 0.00002 0.00003 0.00005 1.00520 D147 3.11171 -0.00000 0.00001 -0.00002 -0.00001 3.11170 D148 -3.11975 0.00000 -0.00022 -0.00007 -0.00029 -3.12004 D149 1.08263 -0.00000 -0.00019 -0.00006 -0.00026 1.08238 D150 -1.03027 -0.00000 -0.00024 -0.00007 -0.00031 -1.03058 D151 -1.11386 0.00000 -0.00000 0.00006 0.00006 -1.11380 D152 3.11309 -0.00000 -0.00001 0.00004 0.00004 3.11313 D153 0.99871 -0.00000 -0.00000 0.00004 0.00003 0.99874 D154 2.96316 0.00000 -0.00020 0.00020 0.00000 2.96316 D155 -1.23748 0.00000 -0.00022 0.00019 -0.00003 -1.23751 D156 0.86858 0.00000 -0.00025 0.00019 -0.00005 0.86852 D157 -1.13699 0.00000 -0.00008 0.00002 -0.00006 -1.13705 D158 3.09921 0.00000 -0.00009 0.00001 -0.00007 3.09914 D159 0.98319 -0.00000 -0.00007 -0.00001 -0.00008 0.98311 D160 -3.07001 -0.00000 -0.00004 0.00016 0.00011 -3.06990 D161 -0.99513 -0.00000 -0.00004 0.00017 0.00013 -0.99500 D162 1.10923 0.00000 -0.00004 0.00022 0.00018 1.10940 D163 3.04906 -0.00000 -0.00002 -0.00007 -0.00009 3.04897 D164 -1.08030 -0.00000 -0.00004 -0.00002 -0.00006 -1.08037 D165 1.03980 -0.00000 0.00003 -0.00009 -0.00007 1.03973 Item Value Threshold Converged? Maximum Force 0.000043 0.002500 YES RMS Force 0.000005 0.001667 YES Maximum Displacement 0.002607 0.010000 YES RMS Displacement 0.000496 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3939 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3958 -DE/DX = 0.0 ! ! R7 R(3,35) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,9) 1.4003 -DE/DX = 0.0 ! ! R9 R(4,36) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,9) 1.4003 -DE/DX = 0.0 ! ! R11 R(5,37) 1.0876 -DE/DX = 0.0 ! ! R12 R(6,10) 1.5175 -DE/DX = 0.0 ! ! R13 R(6,22) 1.4213 -DE/DX = 0.0 ! ! R14 R(6,38) 1.1014 -DE/DX = 0.0 ! ! R15 R(6,39) 1.099 -DE/DX = 0.0 ! ! R16 R(7,11) 1.5152 -DE/DX = 0.0 ! ! R17 R(7,31) 1.4328 -DE/DX = 0.0 ! ! R18 R(7,40) 1.1 -DE/DX = 0.0 ! ! R19 R(7,41) 1.0935 -DE/DX = 0.0 ! ! R20 R(8,20) 1.4735 -DE/DX = 0.0 ! ! R21 R(8,21) 1.1599 -DE/DX = 0.0 ! ! R22 R(9,20) 1.521 -DE/DX = 0.0 ! ! R23 R(10,12) 1.5374 -DE/DX = 0.0 ! ! R24 R(10,29) 1.4317 -DE/DX = 0.0 ! ! R25 R(10,42) 1.1017 -DE/DX = 0.0 ! ! R26 R(11,13) 1.5372 -DE/DX = 0.0 ! ! R27 R(11,30) 1.4334 -DE/DX = 0.0 ! ! R28 R(11,43) 1.1009 -DE/DX = 0.0 ! ! R29 R(12,14) 1.5279 -DE/DX = 0.0 ! ! R30 R(12,23) 1.4186 -DE/DX = 0.0 ! ! R31 R(12,44) 1.1026 -DE/DX = 0.0 ! ! R32 R(13,15) 1.5292 -DE/DX = 0.0 ! ! R33 R(13,24) 1.4166 -DE/DX = 0.0 ! ! R34 R(13,45) 1.1025 -DE/DX = 0.0 ! ! R35 R(14,16) 1.5232 -DE/DX = 0.0 ! ! R36 R(14,25) 1.4232 -DE/DX = 0.0 ! ! R37 R(14,46) 1.1026 -DE/DX = 0.0 ! ! R38 R(15,17) 1.5252 -DE/DX = 0.0 ! ! R39 R(15,26) 1.4212 -DE/DX = 0.0 ! ! R40 R(15,47) 1.1027 -DE/DX = 0.0 ! ! R41 R(16,18) 1.529 -DE/DX = 0.0 ! ! R42 R(16,27) 1.4214 -DE/DX = 0.0 ! ! R43 R(16,48) 1.1007 -DE/DX = 0.0 ! ! R44 R(17,19) 1.5294 -DE/DX = 0.0 ! ! R45 R(17,28) 1.4202 -DE/DX = 0.0 ! ! R46 R(17,49) 1.0998 -DE/DX = 0.0 ! ! R47 R(18,29) 1.4161 -DE/DX = 0.0 ! ! R48 R(18,31) 1.3955 -DE/DX = 0.0 ! ! R49 R(18,50) 1.1065 -DE/DX = 0.0 ! ! R50 R(19,30) 1.4182 -DE/DX = 0.0 ! ! R51 R(19,32) 1.4009 -DE/DX = 0.0 ! ! R52 R(19,51) 1.1023 -DE/DX = 0.0 ! ! R53 R(20,32) 1.4443 -DE/DX = 0.0 ! ! R54 R(20,52) 1.0956 -DE/DX = 0.0 ! ! R55 R(22,53) 0.9686 -DE/DX = 0.0 ! ! R56 R(23,54) 0.9723 -DE/DX = 0.0 ! ! R57 R(24,55) 0.9722 -DE/DX = 0.0 ! ! R58 R(25,56) 0.9713 -DE/DX = 0.0 ! ! R59 R(26,57) 0.9715 -DE/DX = 0.0 ! ! R60 R(27,58) 0.9709 -DE/DX = 0.0 ! ! R61 R(28,59) 0.9709 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9412 -DE/DX = 0.0 ! ! A2 A(2,1,33) 120.0046 -DE/DX = 0.0 ! ! A3 A(3,1,33) 120.0542 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.1216 -DE/DX = 0.0 ! ! A5 A(1,2,34) 120.1239 -DE/DX = 0.0 ! ! A6 A(4,2,34) 119.7538 -DE/DX = 0.0 ! ! A7 A(1,3,5) 120.0348 -DE/DX = 0.0 ! ! A8 A(1,3,35) 120.2092 -DE/DX = 0.0 ! ! A9 A(5,3,35) 119.7561 -DE/DX = 0.0 ! ! A10 A(2,4,9) 120.1425 -DE/DX = 0.0 ! ! A11 A(2,4,36) 120.0816 -DE/DX = 0.0 ! ! A12 A(9,4,36) 119.7679 -DE/DX = 0.0 ! ! A13 A(3,5,9) 120.1768 -DE/DX = 0.0 ! ! A14 A(3,5,37) 120.0623 -DE/DX = 0.0 ! ! A15 A(9,5,37) 119.7495 -DE/DX = 0.0 ! ! A16 A(10,6,22) 108.0289 -DE/DX = 0.0 ! ! A17 A(10,6,38) 108.5388 -DE/DX = 0.0 ! ! A18 A(10,6,39) 108.0445 -DE/DX = 0.0 ! ! A19 A(22,6,38) 111.7103 -DE/DX = 0.0 ! ! A20 A(22,6,39) 111.9199 -DE/DX = 0.0 ! ! A21 A(38,6,39) 108.481 -DE/DX = 0.0 ! ! A22 A(11,7,31) 108.4431 -DE/DX = 0.0 ! ! A23 A(11,7,40) 110.0048 -DE/DX = 0.0 ! ! A24 A(11,7,41) 109.0336 -DE/DX = 0.0 ! ! A25 A(31,7,40) 109.7163 -DE/DX = 0.0 ! ! A26 A(31,7,41) 110.2862 -DE/DX = 0.0 ! ! A27 A(40,7,41) 109.342 -DE/DX = 0.0 ! ! A28 A(4,9,5) 119.5807 -DE/DX = 0.0 ! ! A29 A(4,9,20) 121.2044 -DE/DX = 0.0 ! ! A30 A(5,9,20) 119.1736 -DE/DX = 0.0 ! ! A31 A(6,10,12) 112.7596 -DE/DX = 0.0 ! ! A32 A(6,10,29) 108.0218 -DE/DX = 0.0 ! ! A33 A(6,10,42) 108.208 -DE/DX = 0.0 ! ! A34 A(12,10,29) 108.816 -DE/DX = 0.0 ! ! A35 A(12,10,42) 108.9661 -DE/DX = 0.0 ! ! A36 A(29,10,42) 110.0516 -DE/DX = 0.0 ! ! A37 A(7,11,13) 112.4901 -DE/DX = 0.0 ! ! A38 A(7,11,30) 108.1652 -DE/DX = 0.0 ! ! A39 A(7,11,43) 108.5665 -DE/DX = 0.0 ! ! A40 A(13,11,30) 108.7028 -DE/DX = 0.0 ! ! A41 A(13,11,43) 109.0794 -DE/DX = 0.0 ! ! A42 A(30,11,43) 109.8127 -DE/DX = 0.0 ! ! A43 A(10,12,14) 109.4612 -DE/DX = 0.0 ! ! A44 A(10,12,23) 109.1645 -DE/DX = 0.0 ! ! A45 A(10,12,44) 108.5928 -DE/DX = 0.0 ! ! A46 A(14,12,23) 110.5522 -DE/DX = 0.0 ! ! A47 A(14,12,44) 108.2853 -DE/DX = 0.0 ! ! A48 A(23,12,44) 110.7487 -DE/DX = 0.0 ! ! A49 A(11,13,15) 109.5508 -DE/DX = 0.0 ! ! A50 A(11,13,24) 108.7607 -DE/DX = 0.0 ! ! A51 A(11,13,45) 108.5863 -DE/DX = 0.0 ! ! A52 A(15,13,24) 110.813 -DE/DX = 0.0 ! ! A53 A(15,13,45) 108.1699 -DE/DX = 0.0 ! ! A54 A(24,13,45) 110.9239 -DE/DX = 0.0 ! ! A55 A(12,14,16) 111.1545 -DE/DX = 0.0 ! ! A56 A(12,14,25) 107.1683 -DE/DX = 0.0 ! ! A57 A(12,14,46) 108.0281 -DE/DX = 0.0 ! ! A58 A(16,14,25) 112.2764 -DE/DX = 0.0 ! ! A59 A(16,14,46) 108.1879 -DE/DX = 0.0 ! ! A60 A(25,14,46) 109.9476 -DE/DX = 0.0 ! ! A61 A(13,15,17) 111.2907 -DE/DX = 0.0 ! ! A62 A(13,15,26) 107.0906 -DE/DX = 0.0 ! ! A63 A(13,15,47) 108.0762 -DE/DX = 0.0 ! ! A64 A(17,15,26) 112.1008 -DE/DX = 0.0 ! ! A65 A(17,15,47) 108.1477 -DE/DX = 0.0 ! ! A66 A(26,15,47) 110.0674 -DE/DX = 0.0 ! ! A67 A(14,16,18) 109.1223 -DE/DX = 0.0 ! ! A68 A(14,16,27) 107.3081 -DE/DX = 0.0 ! ! A69 A(14,16,48) 109.3696 -DE/DX = 0.0 ! ! A70 A(18,16,27) 112.2099 -DE/DX = 0.0 ! ! A71 A(18,16,48) 107.559 -DE/DX = 0.0 ! ! A72 A(27,16,48) 111.2385 -DE/DX = 0.0 ! ! A73 A(15,17,19) 108.5656 -DE/DX = 0.0 ! ! A74 A(15,17,28) 107.1084 -DE/DX = 0.0 ! ! A75 A(15,17,49) 109.5261 -DE/DX = 0.0 ! ! A76 A(19,17,28) 112.5127 -DE/DX = 0.0 ! ! A77 A(19,17,49) 107.7326 -DE/DX = 0.0 ! ! A78 A(28,17,49) 111.3436 -DE/DX = 0.0 ! ! A79 A(16,18,29) 109.9986 -DE/DX = 0.0 ! ! A80 A(16,18,31) 107.5856 -DE/DX = 0.0 ! ! A81 A(16,18,50) 109.9405 -DE/DX = 0.0 ! ! A82 A(29,18,31) 109.1348 -DE/DX = 0.0 ! ! A83 A(29,18,50) 109.6847 -DE/DX = 0.0 ! ! A84 A(31,18,50) 110.4668 -DE/DX = 0.0 ! ! A85 A(17,19,30) 109.8343 -DE/DX = 0.0 ! ! A86 A(17,19,32) 107.295 -DE/DX = 0.0 ! ! A87 A(17,19,51) 110.4323 -DE/DX = 0.0 ! ! A88 A(30,19,32) 108.9941 -DE/DX = 0.0 ! ! A89 A(30,19,51) 109.5771 -DE/DX = 0.0 ! ! A90 A(32,19,51) 110.6689 -DE/DX = 0.0 ! ! A91 A(8,20,9) 112.3396 -DE/DX = 0.0 ! ! A92 A(8,20,32) 105.2276 -DE/DX = 0.0 ! ! A93 A(8,20,52) 107.897 -DE/DX = 0.0 ! ! A94 A(9,20,32) 113.7952 -DE/DX = 0.0 ! ! A95 A(9,20,52) 109.1515 -DE/DX = 0.0 ! ! A96 A(32,20,52) 108.1707 -DE/DX = 0.0 ! ! A97 A(6,22,53) 107.7332 -DE/DX = 0.0 ! ! A98 A(12,23,54) 105.7981 -DE/DX = 0.0 ! ! A99 A(13,24,55) 106.0441 -DE/DX = 0.0 ! ! A100 A(14,25,56) 106.6915 -DE/DX = 0.0 ! ! A101 A(15,26,57) 106.6281 -DE/DX = 0.0 ! ! A102 A(16,27,58) 106.7107 -DE/DX = 0.0 ! ! A103 A(17,28,59) 107.1503 -DE/DX = 0.0 ! ! A104 A(10,29,18) 113.0819 -DE/DX = 0.0 ! ! A105 A(11,30,19) 112.5615 -DE/DX = 0.0 ! ! A106 A(7,31,18) 113.9637 -DE/DX = 0.0 ! ! A107 A(19,32,20) 114.6461 -DE/DX = 0.0 ! ! A108 L(20,8,21,32,-1) 180.9304 -DE/DX = 0.0 ! ! A109 L(20,8,21,32,-2) 179.8264 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.1446 -DE/DX = 0.0 ! ! D2 D(3,1,2,34) -179.8502 -DE/DX = 0.0 ! ! D3 D(33,1,2,4) 179.7916 -DE/DX = 0.0 ! ! D4 D(33,1,2,34) 0.086 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) 0.2701 -DE/DX = 0.0 ! ! D6 D(2,1,3,35) -179.7505 -DE/DX = 0.0 ! ! D7 D(33,1,3,5) -179.6661 -DE/DX = 0.0 ! ! D8 D(33,1,3,35) 0.3134 -DE/DX = 0.0 ! ! D9 D(1,2,4,9) -0.2718 -DE/DX = 0.0 ! ! D10 D(1,2,4,36) -179.2409 -DE/DX = 0.0 ! ! D11 D(34,2,4,9) 179.4349 -DE/DX = 0.0 ! ! D12 D(34,2,4,36) 0.4658 -DE/DX = 0.0 ! ! D13 D(1,3,5,9) 0.0204 -DE/DX = 0.0 ! ! D14 D(1,3,5,37) -178.7528 -DE/DX = 0.0 ! ! D15 D(35,3,5,9) -179.9591 -DE/DX = 0.0 ! ! D16 D(35,3,5,37) 1.2677 -DE/DX = 0.0 ! ! D17 D(2,4,9,5) 0.5592 -DE/DX = 0.0 ! ! D18 D(2,4,9,20) 178.2045 -DE/DX = 0.0 ! ! D19 D(36,4,9,5) 179.5316 -DE/DX = 0.0 ! ! D20 D(36,4,9,20) -2.8232 -DE/DX = 0.0 ! ! D21 D(3,5,9,4) -0.4338 -DE/DX = 0.0 ! ! D22 D(3,5,9,20) -178.1271 -DE/DX = 0.0 ! ! D23 D(37,5,9,4) 178.3432 -DE/DX = 0.0 ! ! D24 D(37,5,9,20) 0.6499 -DE/DX = 0.0 ! ! D25 D(22,6,10,12) -169.3511 -DE/DX = 0.0 ! ! D26 D(22,6,10,29) 70.364 -DE/DX = 0.0 ! ! D27 D(22,6,10,42) -48.7518 -DE/DX = 0.0 ! ! D28 D(38,6,10,12) 69.3533 -DE/DX = 0.0 ! ! D29 D(38,6,10,29) -50.9316 -DE/DX = 0.0 ! ! D30 D(38,6,10,42) -170.0474 -DE/DX = 0.0 ! ! D31 D(39,6,10,12) -48.0908 -DE/DX = 0.0 ! ! D32 D(39,6,10,29) -168.3756 -DE/DX = 0.0 ! ! D33 D(39,6,10,42) 72.5085 -DE/DX = 0.0 ! ! D34 D(10,6,22,53) -178.162 -DE/DX = 0.0 ! ! D35 D(38,6,22,53) -58.8554 -DE/DX = 0.0 ! ! D36 D(39,6,22,53) 63.0149 -DE/DX = 0.0 ! ! D37 D(31,7,11,13) -175.4054 -DE/DX = 0.0 ! ! D38 D(31,7,11,30) 64.5217 -DE/DX = 0.0 ! ! D39 D(31,7,11,43) -54.5903 -DE/DX = 0.0 ! ! D40 D(40,7,11,13) 64.6028 -DE/DX = 0.0 ! ! D41 D(40,7,11,30) -55.47 -DE/DX = 0.0 ! ! D42 D(40,7,11,43) -174.5821 -DE/DX = 0.0 ! ! D43 D(41,7,11,13) -55.295 -DE/DX = 0.0 ! ! D44 D(41,7,11,30) -175.3678 -DE/DX = 0.0 ! ! D45 D(41,7,11,43) 65.5202 -DE/DX = 0.0 ! ! D46 D(11,7,31,18) 168.3661 -DE/DX = 0.0 ! ! D47 D(40,7,31,18) -71.4622 -DE/DX = 0.0 ! ! D48 D(41,7,31,18) 49.0397 -DE/DX = 0.0 ! ! D49 D(4,9,20,8) 41.2519 -DE/DX = 0.0 ! ! D50 D(4,9,20,32) -78.1907 -DE/DX = 0.0 ! ! D51 D(4,9,20,52) 160.8835 -DE/DX = 0.0 ! ! D52 D(5,9,20,8) -141.0934 -DE/DX = 0.0 ! ! D53 D(5,9,20,32) 99.464 -DE/DX = 0.0 ! ! D54 D(5,9,20,52) -21.4618 -DE/DX = 0.0 ! ! D55 D(6,10,12,14) -176.3815 -DE/DX = 0.0 ! ! D56 D(6,10,12,23) 62.4882 -DE/DX = 0.0 ! ! D57 D(6,10,12,44) -58.3504 -DE/DX = 0.0 ! ! D58 D(29,10,12,14) -56.5538 -DE/DX = 0.0 ! ! D59 D(29,10,12,23) -177.684 -DE/DX = 0.0 ! ! D60 D(29,10,12,44) 61.4774 -DE/DX = 0.0 ! ! D61 D(42,10,12,14) 63.454 -DE/DX = 0.0 ! ! D62 D(42,10,12,23) -57.6763 -DE/DX = 0.0 ! ! D63 D(42,10,12,44) -178.5148 -DE/DX = 0.0 ! ! D64 D(6,10,29,18) -173.8969 -DE/DX = 0.0 ! ! D65 D(12,10,29,18) 63.3753 -DE/DX = 0.0 ! ! D66 D(42,10,29,18) -55.9575 -DE/DX = 0.0 ! ! D67 D(7,11,13,15) -176.1103 -DE/DX = 0.0 ! ! D68 D(7,11,13,24) 62.6356 -DE/DX = 0.0 ! ! D69 D(7,11,13,45) -58.1708 -DE/DX = 0.0 ! ! D70 D(30,11,13,15) -56.3488 -DE/DX = 0.0 ! ! D71 D(30,11,13,24) -177.603 -DE/DX = 0.0 ! ! D72 D(30,11,13,45) 61.5907 -DE/DX = 0.0 ! ! D73 D(43,11,13,15) 63.3694 -DE/DX = 0.0 ! ! D74 D(43,11,13,24) -57.8847 -DE/DX = 0.0 ! ! D75 D(43,11,13,45) -178.6911 -DE/DX = 0.0 ! ! D76 D(7,11,30,19) -173.7353 -DE/DX = 0.0 ! ! D77 D(13,11,30,19) 63.8455 -DE/DX = 0.0 ! ! D78 D(43,11,30,19) -55.415 -DE/DX = 0.0 ! ! D79 D(10,12,14,16) 53.5762 -DE/DX = 0.0 ! ! D80 D(10,12,14,25) 176.5989 -DE/DX = 0.0 ! ! D81 D(10,12,14,46) -64.9728 -DE/DX = 0.0 ! ! D82 D(23,12,14,16) 173.8626 -DE/DX = 0.0 ! ! D83 D(23,12,14,25) -63.1147 -DE/DX = 0.0 ! ! D84 D(23,12,14,46) 55.3136 -DE/DX = 0.0 ! ! D85 D(44,12,14,16) -64.6468 -DE/DX = 0.0 ! ! D86 D(44,12,14,25) 58.376 -DE/DX = 0.0 ! ! D87 D(44,12,14,46) 176.8042 -DE/DX = 0.0 ! ! D88 D(10,12,23,54) 168.0454 -DE/DX = 0.0 ! ! D89 D(14,12,23,54) 47.5816 -DE/DX = 0.0 ! ! D90 D(44,12,23,54) -72.4416 -DE/DX = 0.0 ! ! D91 D(11,13,15,17) 53.3442 -DE/DX = 0.0 ! ! D92 D(11,13,15,26) 176.1824 -DE/DX = 0.0 ! ! D93 D(11,13,15,47) -65.2649 -DE/DX = 0.0 ! ! D94 D(24,13,15,17) 173.3513 -DE/DX = 0.0 ! ! D95 D(24,13,15,26) -63.8105 -DE/DX = 0.0 ! ! D96 D(24,13,15,47) 54.7422 -DE/DX = 0.0 ! ! D97 D(45,13,15,17) -64.8547 -DE/DX = 0.0 ! ! D98 D(45,13,15,26) 57.9835 -DE/DX = 0.0 ! ! D99 D(45,13,15,47) 176.5362 -DE/DX = 0.0 ! ! D100 D(11,13,24,55) 169.6433 -DE/DX = 0.0 ! ! D101 D(15,13,24,55) 49.1654 -DE/DX = 0.0 ! ! D102 D(45,13,24,55) -70.9998 -DE/DX = 0.0 ! ! D103 D(12,14,16,18) -53.1226 -DE/DX = 0.0 ! ! D104 D(12,14,16,27) -174.932 -DE/DX = 0.0 ! ! D105 D(12,14,16,48) 64.2875 -DE/DX = 0.0 ! ! D106 D(25,14,16,18) -173.1593 -DE/DX = 0.0 ! ! D107 D(25,14,16,27) 65.0313 -DE/DX = 0.0 ! ! D108 D(25,14,16,48) -55.7492 -DE/DX = 0.0 ! ! D109 D(46,14,16,18) 65.3302 -DE/DX = 0.0 ! ! D110 D(46,14,16,27) -56.4792 -DE/DX = 0.0 ! ! D111 D(46,14,16,48) -177.2597 -DE/DX = 0.0 ! ! D112 D(12,14,25,56) -178.4781 -DE/DX = 0.0 ! ! D113 D(16,14,25,56) -56.152 -DE/DX = 0.0 ! ! D114 D(46,14,25,56) 64.3464 -DE/DX = 0.0 ! ! D115 D(13,15,17,19) -53.3415 -DE/DX = 0.0 ! ! D116 D(13,15,17,28) -175.0762 -DE/DX = 0.0 ! ! D117 D(13,15,17,49) 64.0463 -DE/DX = 0.0 ! ! D118 D(26,15,17,19) -173.2535 -DE/DX = 0.0 ! ! D119 D(26,15,17,28) 65.0118 -DE/DX = 0.0 ! ! D120 D(26,15,17,49) -55.8657 -DE/DX = 0.0 ! ! D121 D(47,15,17,19) 65.2247 -DE/DX = 0.0 ! ! D122 D(47,15,17,28) -56.51 -DE/DX = 0.0 ! ! D123 D(47,15,17,49) -177.3875 -DE/DX = 0.0 ! ! D124 D(13,15,26,57) -177.3382 -DE/DX = 0.0 ! ! D125 D(17,15,26,57) -55.0043 -DE/DX = 0.0 ! ! D126 D(47,15,26,57) 65.4092 -DE/DX = 0.0 ! ! D127 D(14,16,18,29) 56.7052 -DE/DX = 0.0 ! ! D128 D(14,16,18,31) 175.474 -DE/DX = 0.0 ! ! D129 D(14,16,18,50) -64.1824 -DE/DX = 0.0 ! ! D130 D(27,16,18,29) 175.5006 -DE/DX = 0.0 ! ! D131 D(27,16,18,31) -65.7307 -DE/DX = 0.0 ! ! D132 D(27,16,18,50) 54.6129 -DE/DX = 0.0 ! ! D133 D(48,16,18,29) -61.843 -DE/DX = 0.0 ! ! D134 D(48,16,18,31) 56.9258 -DE/DX = 0.0 ! ! D135 D(48,16,18,50) 177.2694 -DE/DX = 0.0 ! ! D136 D(14,16,27,58) 175.1108 -DE/DX = 0.0 ! ! D137 D(18,16,27,58) 55.2527 -DE/DX = 0.0 ! ! D138 D(48,16,27,58) -65.2975 -DE/DX = 0.0 ! ! D139 D(15,17,19,30) 57.7786 -DE/DX = 0.0 ! ! D140 D(15,17,19,32) 176.1178 -DE/DX = 0.0 ! ! D141 D(15,17,19,51) -63.1852 -DE/DX = 0.0 ! ! D142 D(28,17,19,30) 176.1469 -DE/DX = 0.0 ! ! D143 D(28,17,19,32) -65.5139 -DE/DX = 0.0 ! ! D144 D(28,17,19,51) 55.1831 -DE/DX = 0.0 ! ! D145 D(49,17,19,30) -60.7484 -DE/DX = 0.0 ! ! D146 D(49,17,19,32) 57.5908 -DE/DX = 0.0 ! ! D147 D(49,17,19,51) 178.2879 -DE/DX = 0.0 ! ! D148 D(15,17,28,59) -178.7483 -DE/DX = 0.0 ! ! D149 D(19,17,28,59) 62.0303 -DE/DX = 0.0 ! ! D150 D(49,17,28,59) -59.0299 -DE/DX = 0.0 ! ! D151 D(16,18,29,10) -63.8194 -DE/DX = 0.0 ! ! D152 D(31,18,29,10) 178.3672 -DE/DX = 0.0 ! ! D153 D(50,18,29,10) 57.2218 -DE/DX = 0.0 ! ! D154 D(16,18,31,7) 169.7763 -DE/DX = 0.0 ! ! D155 D(29,18,31,7) -70.9021 -DE/DX = 0.0 ! ! D156 D(50,18,31,7) 49.7658 -DE/DX = 0.0 ! ! D157 D(17,19,30,11) -65.1446 -DE/DX = 0.0 ! ! D158 D(32,19,30,11) 177.5718 -DE/DX = 0.0 ! ! D159 D(51,19,30,11) 56.3328 -DE/DX = 0.0 ! ! D160 D(17,19,32,20) -175.8988 -DE/DX = 0.0 ! ! D161 D(30,19,32,20) -57.0167 -DE/DX = 0.0 ! ! D162 D(51,19,32,20) 63.5541 -DE/DX = 0.0 ! ! D163 D(8,20,32,19) 174.698 -DE/DX = 0.0 ! ! D164 D(9,20,32,19) -61.8968 -DE/DX = 0.0 ! ! D165 D(52,20,32,19) 59.5759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670461 -3.303031 2.861015 2 6 0 3.918414 -3.285201 2.232889 3 6 0 1.563156 -2.738412 2.226465 4 6 0 4.058845 -2.707184 0.972322 5 6 0 1.700922 -2.161373 0.962980 6 6 0 -5.384380 1.476726 1.168266 7 6 0 -0.711116 1.564413 -0.650697 8 6 0 3.974231 -2.217134 -1.937546 9 6 0 2.948861 -2.147159 0.327919 10 6 0 -4.697746 0.604867 0.133223 11 6 0 0.682342 1.702466 -0.071869 12 6 0 -5.105203 -0.873975 0.236572 13 6 0 1.223724 3.137227 -0.178145 14 6 0 -4.306311 -1.694008 -0.775241 15 6 0 2.663751 3.180109 0.334646 16 6 0 -2.809973 -1.458672 -0.614603 17 6 0 3.532902 2.142100 -0.367789 18 6 0 -2.531075 0.043884 -0.664205 19 6 0 2.859048 0.775229 -0.239015 20 6 0 3.082273 -1.474456 -1.029713 21 7 0 4.666878 -2.817649 -2.648103 22 8 0 -5.137679 2.835578 0.832277 23 8 0 -6.496431 -0.992302 -0.013987 24 8 0 0.392576 3.995352 0.583118 25 8 0 -4.661394 -3.058826 -0.583837 26 8 0 3.140601 4.503265 0.130439 27 8 0 -2.156405 -2.161360 -1.663174 28 8 0 4.810525 2.179006 0.251346 29 8 0 -3.283958 0.709412 0.333616 30 8 0 1.555871 0.826776 -0.796179 31 8 0 -1.171329 0.228901 -0.410828 32 8 0 3.630453 -0.139677 -0.967329 33 1 0 2.562457 -3.757139 3.842233 34 1 0 4.781918 -3.726051 2.723115 35 1 0 0.591621 -2.746265 2.712622 36 1 0 5.027202 -2.704638 0.479048 37 1 0 0.842691 -1.703207 0.476750 38 1 0 -4.982384 1.223256 2.161894 39 1 0 -6.457303 1.239267 1.155616 40 1 0 -0.690292 1.761010 -1.732738 41 1 0 -1.372592 2.286523 -0.164044 42 1 0 -4.966371 0.981241 -0.866728 43 1 0 0.652488 1.406712 0.988091 44 1 0 -4.858213 -1.236823 1.248055 45 1 0 1.227969 3.433438 -1.240048 46 1 0 -4.599452 -1.367337 -1.786749 47 1 0 2.650507 2.944719 1.411885 48 1 0 -2.486823 -1.824001 0.372150 49 1 0 3.600000 2.382922 -1.438820 50 1 0 -2.796904 0.444322 -1.660809 51 1 0 2.796435 0.475276 0.819882 52 1 0 2.094828 -1.416596 -1.500753 53 1 0 -5.552825 3.387484 1.511468 54 1 0 -6.664867 -1.943053 -0.128428 55 1 0 0.856358 4.848613 0.627629 56 1 0 -4.132058 -3.575694 -1.213138 57 1 0 4.068322 4.511986 0.418558 58 1 0 -1.212574 -1.942515 -1.599996 59 1 0 5.370319 1.532611 -0.208544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1666384 0.0788804 0.0613627 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18930 -19.17632 -19.17459 -19.16797 -19.16277 Alpha occ. eigenvalues -- -19.16208 -19.16044 -19.15820 -19.15539 -19.14934 Alpha occ. eigenvalues -- -19.14244 -14.34458 -10.30164 -10.29731 -10.29257 Alpha occ. eigenvalues -- -10.25659 -10.25107 -10.24988 -10.24955 -10.24371 Alpha occ. eigenvalues -- -10.24338 -10.24327 -10.24288 -10.24169 -10.23532 Alpha occ. eigenvalues -- -10.23111 -10.21925 -10.20901 -10.20871 -10.20804 Alpha occ. eigenvalues -- -10.20684 -10.20670 -1.10066 -1.08603 -1.05249 Alpha occ. eigenvalues -- -1.04657 -1.04280 -1.03463 -1.03224 -1.02265 Alpha occ. eigenvalues -- -1.01975 -1.01364 -1.01072 -0.91158 -0.87407 Alpha occ. eigenvalues -- -0.81295 -0.80031 -0.78818 -0.78644 -0.76811 Alpha occ. eigenvalues -- -0.76202 -0.73504 -0.70411 -0.67829 -0.65007 Alpha occ. eigenvalues -- -0.64147 -0.62624 -0.61948 -0.61549 -0.61222 Alpha occ. eigenvalues -- -0.60019 -0.59190 -0.56717 -0.55518 -0.54826 Alpha occ. eigenvalues -- -0.54113 -0.53126 -0.52743 -0.52658 -0.52309 Alpha occ. eigenvalues -- -0.51602 -0.51279 -0.50236 -0.49350 -0.49117 Alpha occ. eigenvalues -- -0.48439 -0.47166 -0.46519 -0.45581 -0.45379 Alpha occ. eigenvalues -- -0.45062 -0.44461 -0.44377 -0.43557 -0.43245 Alpha occ. eigenvalues -- -0.42795 -0.42136 -0.41468 -0.41407 -0.40520 Alpha occ. eigenvalues -- -0.39972 -0.38729 -0.38105 -0.37980 -0.37715 Alpha occ. eigenvalues -- -0.37172 -0.36797 -0.36263 -0.36189 -0.36020 Alpha occ. eigenvalues -- -0.35318 -0.35030 -0.34557 -0.34029 -0.33905 Alpha occ. eigenvalues -- -0.33553 -0.33255 -0.32035 -0.30546 -0.30165 Alpha occ. eigenvalues -- -0.29672 -0.29195 -0.28807 -0.28368 -0.27821 Alpha occ. eigenvalues -- -0.27460 -0.27131 -0.26799 -0.26603 -0.26555 Alpha occ. eigenvalues -- -0.25949 Alpha virt. eigenvalues -- -0.03444 -0.01903 0.01939 0.02595 0.04671 Alpha virt. eigenvalues -- 0.05465 0.06608 0.07800 0.07875 0.08160 Alpha virt. eigenvalues -- 0.08804 0.09283 0.10367 0.10457 0.11162 Alpha virt. eigenvalues -- 0.11849 0.12139 0.12491 0.12986 0.13509 Alpha virt. eigenvalues -- 0.13638 0.14120 0.14661 0.14869 0.15380 Alpha virt. eigenvalues -- 0.15508 0.16047 0.16550 0.16754 0.17007 Alpha virt. eigenvalues -- 0.17250 0.17915 0.18084 0.18287 0.18618 Alpha virt. eigenvalues -- 0.19114 0.19706 0.19914 0.20378 0.20597 Alpha virt. eigenvalues -- 0.21315 0.21883 0.22390 0.22846 0.23115 Alpha virt. eigenvalues -- 0.23714 0.24358 0.24791 0.25144 0.27097 Alpha virt. eigenvalues -- 0.27627 0.28581 0.28963 0.29270 0.30325 Alpha virt. eigenvalues -- 0.30403 0.30840 0.31607 0.32284 0.33386 Alpha virt. eigenvalues -- 0.33941 0.34320 0.34797 0.37779 0.46386 Alpha virt. eigenvalues -- 0.49246 0.50103 0.51571 0.52185 0.52411 Alpha virt. eigenvalues -- 0.53139 0.53515 0.53991 0.54192 0.54423 Alpha virt. eigenvalues -- 0.54677 0.55419 0.56268 0.56859 0.57170 Alpha virt. eigenvalues -- 0.57423 0.58085 0.58129 0.58358 0.58460 Alpha virt. eigenvalues -- 0.59173 0.59934 0.60089 0.60221 0.60518 Alpha virt. eigenvalues -- 0.60609 0.61459 0.62585 0.62885 0.63762 Alpha virt. eigenvalues -- 0.64142 0.64701 0.64866 0.65362 0.65888 Alpha virt. eigenvalues -- 0.66596 0.66834 0.67483 0.68221 0.69183 Alpha virt. eigenvalues -- 0.69384 0.70385 0.71033 0.72199 0.73351 Alpha virt. eigenvalues -- 0.73665 0.74023 0.75006 0.75652 0.76445 Alpha virt. eigenvalues -- 0.76919 0.78404 0.78766 0.78979 0.79469 Alpha virt. eigenvalues -- 0.79743 0.80247 0.81149 0.81676 0.81718 Alpha virt. eigenvalues -- 0.82172 0.82586 0.82983 0.83025 0.83776 Alpha virt. eigenvalues -- 0.84307 0.84593 0.85591 0.85734 0.86268 Alpha virt. eigenvalues -- 0.86530 0.87817 0.88123 0.88381 0.88955 Alpha virt. eigenvalues -- 0.89768 0.90170 0.90242 0.90942 0.91426 Alpha virt. eigenvalues -- 0.92111 0.92442 0.92672 0.93272 0.94039 Alpha virt. eigenvalues -- 0.94776 0.94967 0.95167 0.96670 0.97254 Alpha virt. eigenvalues -- 0.98644 0.98988 0.99419 0.99617 1.00257 Alpha virt. eigenvalues -- 1.00877 1.02611 1.02706 1.03467 1.04355 Alpha virt. eigenvalues -- 1.05134 1.06141 1.07400 1.08074 1.09148 Alpha virt. eigenvalues -- 1.09941 1.10741 1.11402 1.11832 1.13672 Alpha virt. eigenvalues -- 1.14064 1.14827 1.16278 1.17725 1.18123 Alpha virt. eigenvalues -- 1.18754 1.19549 1.20197 1.20605 1.21116 Alpha virt. eigenvalues -- 1.23038 1.23471 1.24362 1.24823 1.25148 Alpha virt. eigenvalues -- 1.27209 1.28717 1.29379 1.30099 1.30345 Alpha virt. eigenvalues -- 1.31394 1.31776 1.32738 1.33742 1.36094 Alpha virt. eigenvalues -- 1.36349 1.38400 1.39725 1.40163 1.41618 Alpha virt. eigenvalues -- 1.42010 1.42641 1.43233 1.43949 1.45144 Alpha virt. eigenvalues -- 1.46289 1.46618 1.47242 1.47981 1.48755 Alpha virt. eigenvalues -- 1.49744 1.50377 1.52262 1.52613 1.53851 Alpha virt. eigenvalues -- 1.57300 1.57965 1.59149 1.59787 1.60758 Alpha virt. eigenvalues -- 1.62506 1.63214 1.64328 1.64508 1.65976 Alpha virt. eigenvalues -- 1.66787 1.67445 1.69122 1.69468 1.70506 Alpha virt. eigenvalues -- 1.70729 1.71444 1.72261 1.72641 1.73411 Alpha virt. eigenvalues -- 1.74402 1.74819 1.75374 1.76818 1.78110 Alpha virt. eigenvalues -- 1.78370 1.78766 1.79311 1.79811 1.80911 Alpha virt. eigenvalues -- 1.81318 1.82574 1.83310 1.83750 1.85364 Alpha virt. eigenvalues -- 1.85834 1.86774 1.87122 1.88679 1.88812 Alpha virt. eigenvalues -- 1.89934 1.90518 1.90651 1.91460 1.91850 Alpha virt. eigenvalues -- 1.92396 1.93330 1.93718 1.94036 1.94592 Alpha virt. eigenvalues -- 1.95190 1.96209 1.96544 1.97854 1.99141 Alpha virt. eigenvalues -- 1.99904 2.00783 2.01445 2.02201 2.03536 Alpha virt. eigenvalues -- 2.03957 2.04839 2.05176 2.06017 2.06213 Alpha virt. eigenvalues -- 2.06858 2.07127 2.07253 2.08036 2.08708 Alpha virt. eigenvalues -- 2.10013 2.10179 2.10548 2.11109 2.11907 Alpha virt. eigenvalues -- 2.13681 2.13850 2.14278 2.14470 2.15295 Alpha virt. eigenvalues -- 2.15912 2.16631 2.17470 2.18295 2.22220 Alpha virt. eigenvalues -- 2.23231 2.23848 2.24557 2.25033 2.26052 Alpha virt. eigenvalues -- 2.26956 2.27335 2.27923 2.28816 2.29226 Alpha virt. eigenvalues -- 2.29782 2.31991 2.34069 2.35109 2.35934 Alpha virt. eigenvalues -- 2.37646 2.38561 2.39600 2.41153 2.42071 Alpha virt. eigenvalues -- 2.43553 2.43912 2.45947 2.47643 2.48683 Alpha virt. eigenvalues -- 2.49456 2.50429 2.51161 2.51450 2.53430 Alpha virt. eigenvalues -- 2.54768 2.56106 2.56654 2.57430 2.58153 Alpha virt. eigenvalues -- 2.58628 2.60501 2.61574 2.62860 2.63721 Alpha virt. eigenvalues -- 2.63895 2.65866 2.66771 2.68148 2.68599 Alpha virt. eigenvalues -- 2.68766 2.69748 2.69868 2.73236 2.73516 Alpha virt. eigenvalues -- 2.75852 2.76300 2.79172 2.79682 2.80298 Alpha virt. eigenvalues -- 2.82100 2.82535 2.83673 2.87695 2.89761 Alpha virt. eigenvalues -- 2.91876 2.93819 2.95954 2.97140 2.97719 Alpha virt. eigenvalues -- 3.00176 3.01284 3.02603 3.03451 3.05145 Alpha virt. eigenvalues -- 3.06365 3.09645 3.13606 3.15978 3.27712 Alpha virt. eigenvalues -- 3.39580 3.73308 3.74531 3.78646 3.85046 Alpha virt. eigenvalues -- 3.88132 3.90280 3.91678 3.99614 4.07667 Alpha virt. eigenvalues -- 4.08720 4.10344 4.12594 4.16902 4.20000 Alpha virt. eigenvalues -- 4.20674 4.25683 4.27424 4.28245 4.32527 Alpha virt. eigenvalues -- 4.36990 4.37866 4.38227 4.38885 4.40996 Alpha virt. eigenvalues -- 4.53501 4.56114 4.65348 4.65988 4.67444 Alpha virt. eigenvalues -- 4.68756 4.70321 4.76532 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.121305 2 C -0.132377 3 C -0.132467 4 C -0.160701 5 C -0.192159 6 C -0.045519 7 C -0.039561 8 C 0.340765 9 C 0.117423 10 C 0.116074 11 C 0.096674 12 C 0.135756 13 C 0.135693 14 C 0.089713 15 C 0.091648 16 C 0.094163 17 C 0.091404 18 C 0.376507 19 C 0.380727 20 C 0.039176 21 N -0.471718 22 O -0.619604 23 O -0.647265 24 O -0.643308 25 O -0.655182 26 O -0.653103 27 O -0.653758 28 O -0.649608 29 O -0.499615 30 O -0.519572 31 O -0.522285 32 O -0.524339 33 H 0.140711 34 H 0.142663 35 H 0.143002 36 H 0.155663 37 H 0.160783 38 H 0.127987 39 H 0.153623 40 H 0.139030 41 H 0.200671 42 H 0.142985 43 H 0.148929 44 H 0.127196 45 H 0.132911 46 H 0.132033 47 H 0.133692 48 H 0.136000 49 H 0.144785 50 H 0.111659 51 H 0.133475 52 H 0.198591 53 H 0.395250 54 H 0.412186 55 H 0.414396 56 H 0.413989 57 H 0.414777 58 H 0.408045 59 H 0.412692 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019406 2 C 0.010286 3 C 0.010535 4 C -0.005038 5 C -0.031376 6 C 0.236092 7 C 0.300139 8 C 0.340765 9 C 0.117423 10 C 0.259059 11 C 0.245603 12 C 0.262952 13 C 0.268604 14 C 0.221745 15 C 0.225339 16 C 0.230163 17 C 0.236190 18 C 0.488166 19 C 0.514202 20 C 0.237767 21 N -0.471718 22 O -0.224354 23 O -0.235079 24 O -0.228912 25 O -0.241192 26 O -0.238326 27 O -0.245713 28 O -0.236916 29 O -0.499615 30 O -0.519572 31 O -0.522285 32 O -0.524339 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 17296.3646 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2591 Y= 0.8584 Z= 3.5307 Tot= 3.6428 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C20H27N1O11\MILO\10-Jan-2007\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\amygdalin_10523\\0,1\C,0.79299918 89,-4.9752947364,-0.9188997222\C,2.1414156363,-5.1193296919,-0.5823372 216\C,0.2450311331,-3.7007099639,-1.0696798676\C,2.941063751,-3.992335 066,-0.3998479244\C,1.0445722281,-2.5707575137,-0.8899856467\C,-5.1002 988604,2.4904470984,-0.5672215501\C,-0.3833395599,1.5727868901,0.86940 8962\C,4.5990699078,-1.5963886396,-0.874286863\C,2.3978085115,-2.71147 01989,-0.5586111225\C,-3.7992749875,2.4899272819,-1.3484089364\C,0.313 6876951,0.5363327893,1.7271635346\C,-3.9540587246,1.9036781767,-2.7612 18132\C,0.5802999595,1.0380756389,3.1554839955\C,-2.5885794799,1.85624 99343,-3.4450795492\C,1.3684425488,-0.0187512232,3.9303520289\C,-1.568 5475576,1.1207872585,-2.5855177768\C,2.629993015,-0.4305216076,3.17852 88456\C,-1.5497641147,1.7421260108,-1.1885555873\C,2.2369844663,-0.851 2889995,1.7616668786\C,3.2376841604,-1.4648835719,-0.3259669212\N,5.66 32937615,-1.705866857,-1.3222951556\O,-4.9077474113,3.2670918092,0.607 5029427\O,-4.855111917,2.7094371624,-3.5036147711\O,-0.661069617,1.302 0396336,3.7847933252\O,-2.7745663689,1.2350237617,-4.7119390398\O,1.66 2609791,0.532266004,5.2069384105\O,-0.3102556685,1.2275218146,-3.23799 91797\O,3.2280129869,-1.4882775841,3.9137395805\O,-2.847740077,1.70305 71693,-0.6236320168\O,1.5675960053,0.216302545,1.1108786834\O,-0.68482 78512,0.9817298836,-0.4005048113\O,3.4204767004,-1.1373120675,1.068777 4487\H,0.1721979139,-5.8551877536,-1.0640307489\H,2.5716658738,-6.1101 865352,-0.4665943636\H,-0.8038712053,-3.5836143194,-1.327329301\H,3.99 27119062,-4.1052417488,-0.1501884367\H,0.6133067541,-1.5770725473,-0.9 874353246\H,-5.3654886641,1.4485532449,-0.3278971006\H,-5.88464127,2.9 101253785,-1.2125020586\H,0.2713759079,2.4450658302,0.7266700233\H,-1. 3035825657,1.8884885524,1.3687174881\H,-3.4458242795,3.5302478192,-1.4 291749044\H,-0.3193711995,-0.3630665656,1.7740027935\H,-4.3333738767,0 .8720297495,-2.6741429192\H,1.1947267743,1.9516290019,3.0980475466\H,- 2.2393987253,2.8931041022,-3.5821897322\H,0.7284064697,-0.9098678381,4 .041230215\H,-1.873435573,0.0687278163,-2.4769502647\H,3.3069365942,0. 432355409,3.0960884335\H,-1.1998594904,2.7901982531,-1.2463995326\H,1. 5799344939,-1.7359162449,1.7912408139\H,2.7578150211,-0.6113294068,-0. 8173375683\H,-5.7310841934,3.2404150215,1.1170640609\H,-4.770718753,2. 4185576673,-4.4275529489\H,-0.4595948734,1.4526536429,4.7238636868\H,- 1.8992136812,1.1863694847,-5.1299811787\H,2.1993100603,-0.1268980073,5 .6772690877\H,0.3460615562,0.8252119723,-2.6463097964\H,4.0418066087,- 1.7374042313,3.4464389944\\Version=IA64L-G03RevC.02\State=1-A\HF=-1660 .4739202\RMSD=8.397e-09\RMSF=9.736e-06\Dipole=-0.9877435,-0.79966,0.66 25407\PG=C01 [X(C20H27N1O11)]\\@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 2 hours 18 minutes 47.5 seconds. File lengths (MBytes): RWF= 192 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 01:12:28 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-998.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------- amygdalin_10523 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.7929991889,-4.9752947364,-0.9188997222 C,0,2.1414156363,-5.1193296919,-0.5823372216 C,0,0.2450311331,-3.7007099639,-1.0696798676 C,0,2.941063751,-3.992335066,-0.3998479244 C,0,1.0445722281,-2.5707575137,-0.8899856467 C,0,-5.1002988604,2.4904470984,-0.5672215501 C,0,-0.3833395599,1.5727868901,0.869408962 C,0,4.5990699078,-1.5963886396,-0.874286863 C,0,2.3978085115,-2.7114701989,-0.5586111225 C,0,-3.7992749875,2.4899272819,-1.3484089364 C,0,0.3136876951,0.5363327893,1.7271635346 C,0,-3.9540587246,1.9036781767,-2.761218132 C,0,0.5802999595,1.0380756389,3.1554839955 C,0,-2.5885794799,1.8562499343,-3.4450795492 C,0,1.3684425488,-0.0187512232,3.9303520289 C,0,-1.5685475576,1.1207872585,-2.5855177768 C,0,2.629993015,-0.4305216076,3.1785288456 C,0,-1.5497641147,1.7421260108,-1.1885555873 C,0,2.2369844663,-0.8512889995,1.7616668786 C,0,3.2376841604,-1.4648835719,-0.3259669212 N,0,5.6632937615,-1.705866857,-1.3222951556 O,0,-4.9077474113,3.2670918092,0.6075029427 O,0,-4.855111917,2.7094371624,-3.5036147711 O,0,-0.661069617,1.3020396336,3.7847933252 O,0,-2.7745663689,1.2350237617,-4.7119390398 O,0,1.662609791,0.532266004,5.2069384105 O,0,-0.3102556685,1.2275218146,-3.2379991797 O,0,3.2280129869,-1.4882775841,3.9137395805 O,0,-2.847740077,1.7030571693,-0.6236320168 O,0,1.5675960053,0.216302545,1.1108786834 O,0,-0.6848278512,0.9817298836,-0.4005048113 O,0,3.4204767004,-1.1373120675,1.0687774487 H,0,0.1721979139,-5.8551877536,-1.0640307489 H,0,2.5716658738,-6.1101865352,-0.4665943636 H,0,-0.8038712053,-3.5836143194,-1.327329301 H,0,3.9927119062,-4.1052417488,-0.1501884367 H,0,0.6133067541,-1.5770725473,-0.9874353246 H,0,-5.3654886641,1.4485532449,-0.3278971006 H,0,-5.88464127,2.9101253785,-1.2125020586 H,0,0.2713759079,2.4450658302,0.7266700233 H,0,-1.3035825657,1.8884885524,1.3687174881 H,0,-3.4458242795,3.5302478192,-1.4291749044 H,0,-0.3193711995,-0.3630665656,1.7740027935 H,0,-4.3333738767,0.8720297495,-2.6741429192 H,0,1.1947267743,1.9516290019,3.0980475466 H,0,-2.2393987253,2.8931041022,-3.5821897322 H,0,0.7284064697,-0.9098678381,4.041230215 H,0,-1.873435573,0.0687278163,-2.4769502647 H,0,3.3069365942,0.432355409,3.0960884335 H,0,-1.1998594904,2.7901982531,-1.2463995326 H,0,1.5799344939,-1.7359162449,1.7912408139 H,0,2.7578150211,-0.6113294068,-0.8173375683 H,0,-5.7310841934,3.2404150215,1.1170640609 H,0,-4.770718753,2.4185576673,-4.4275529489 H,0,-0.4595948734,1.4526536429,4.7238636868 H,0,-1.8992136812,1.1863694847,-5.1299811787 H,0,2.1993100603,-0.1268980073,5.6772690877 H,0,0.3460615562,0.8252119723,-2.6463097964 H,0,4.0418066087,-1.7374042313,3.4464389944 Recover connectivity data from disk. Framework group C1[X(C20H27NO11)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670461 -3.303031 2.861015 2 6 0 3.918414 -3.285201 2.232889 3 6 0 1.563156 -2.738412 2.226465 4 6 0 4.058845 -2.707184 0.972322 5 6 0 1.700922 -2.161373 0.962980 6 6 0 -5.384380 1.476726 1.168266 7 6 0 -0.711116 1.564413 -0.650697 8 6 0 3.974231 -2.217134 -1.937546 9 6 0 2.948861 -2.147159 0.327919 10 6 0 -4.697746 0.604867 0.133223 11 6 0 0.682342 1.702466 -0.071869 12 6 0 -5.105203 -0.873975 0.236572 13 6 0 1.223724 3.137227 -0.178145 14 6 0 -4.306311 -1.694008 -0.775241 15 6 0 2.663751 3.180109 0.334646 16 6 0 -2.809973 -1.458672 -0.614603 17 6 0 3.532902 2.142100 -0.367789 18 6 0 -2.531075 0.043884 -0.664205 19 6 0 2.859048 0.775229 -0.239015 20 6 0 3.082273 -1.474456 -1.029713 21 7 0 4.666878 -2.817649 -2.648103 22 8 0 -5.137679 2.835578 0.832277 23 8 0 -6.496431 -0.992302 -0.013987 24 8 0 0.392576 3.995352 0.583118 25 8 0 -4.661394 -3.058826 -0.583837 26 8 0 3.140601 4.503265 0.130439 27 8 0 -2.156405 -2.161360 -1.663174 28 8 0 4.810525 2.179006 0.251346 29 8 0 -3.283958 0.709412 0.333616 30 8 0 1.555871 0.826776 -0.796179 31 8 0 -1.171329 0.228901 -0.410828 32 8 0 3.630453 -0.139677 -0.967329 33 1 0 2.562457 -3.757139 3.842233 34 1 0 4.781918 -3.726051 2.723115 35 1 0 0.591621 -2.746265 2.712622 36 1 0 5.027202 -2.704638 0.479048 37 1 0 0.842691 -1.703207 0.476750 38 1 0 -4.982384 1.223256 2.161894 39 1 0 -6.457303 1.239267 1.155616 40 1 0 -0.690292 1.761010 -1.732738 41 1 0 -1.372592 2.286523 -0.164044 42 1 0 -4.966371 0.981241 -0.866728 43 1 0 0.652488 1.406712 0.988091 44 1 0 -4.858213 -1.236823 1.248055 45 1 0 1.227969 3.433438 -1.240048 46 1 0 -4.599452 -1.367337 -1.786749 47 1 0 2.650507 2.944719 1.411885 48 1 0 -2.486823 -1.824001 0.372150 49 1 0 3.600000 2.382922 -1.438820 50 1 0 -2.796904 0.444322 -1.660809 51 1 0 2.796435 0.475276 0.819882 52 1 0 2.094828 -1.416596 -1.500753 53 1 0 -5.552825 3.387484 1.511468 54 1 0 -6.664867 -1.943053 -0.128428 55 1 0 0.856358 4.848613 0.627629 56 1 0 -4.132058 -3.575694 -1.213138 57 1 0 4.068322 4.511986 0.418558 58 1 0 -1.212574 -1.942515 -1.599996 59 1 0 5.370319 1.532611 -0.208544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1666384 0.0788804 0.0613627 423 basis functions, 642 primitive gaussians, 423 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3487.9315219123 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -1649.71191013 A.U. after 12 cycles Convg = 0.4029D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 423 NOA= 121 NOB= 121 NVA= 302 NVB= 302 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 89.2485 Anisotropy = 164.5042 XX= 75.2496 YX= 19.4674 ZX= 17.9970 XY= 19.0063 YY= 159.3716 ZY= 72.6562 XZ= 18.6916 YZ= 76.0513 ZZ= 33.1244 Eigenvalues: -2.2751 71.1027 198.9180 2 C Isotropic = 90.0480 Anisotropy = 160.8503 XX= 29.8318 YX= 46.0860 ZX= -15.6575 XY= 44.8049 YY= 158.1095 ZY= 59.6124 XZ= -15.8185 YZ= 59.3623 ZZ= 82.2028 Eigenvalues: -0.8165 73.6791 197.2816 3 C Isotropic = 91.2255 Anisotropy = 158.3687 XX= 22.1006 YX= 20.5360 ZX= 41.5961 XY= 21.7874 YY= 170.6197 ZY= 44.4567 XZ= 42.3242 YZ= 45.3477 ZZ= 80.9564 Eigenvalues: 0.2517 76.6202 196.8047 4 C Isotropic = 89.3643 Anisotropy = 157.2571 XX= 19.5368 YX= 20.4814 ZX= 40.6895 XY= 23.1097 YY= 163.6254 ZY= 52.5219 XZ= 39.4176 YZ= 43.0876 ZZ= 84.9307 Eigenvalues: 0.5243 73.3663 194.2023 5 C Isotropic = 88.4302 Anisotropy = 150.2629 XX= 32.4364 YX= 45.8927 ZX= -15.8405 XY= 43.0342 YY= 151.4231 ZY= 56.6547 XZ= -16.1812 YZ= 54.2069 ZZ= 81.4312 Eigenvalues: 1.5214 75.1638 188.6055 6 C Isotropic = 146.4669 Anisotropy = 47.4361 XX= 129.2925 YX= 1.1138 ZX= -6.0511 XY= -1.0736 YY= 177.8830 ZY= -3.0562 XZ= -3.5129 YZ= -3.0848 ZZ= 132.2251 Eigenvalues: 125.6936 135.6161 178.0910 7 C Isotropic = 142.7200 Anisotropy = 59.7496 XX= 140.9899 YX= 24.7803 ZX= 6.9051 XY= 29.2289 YY= 163.7225 ZY= -14.1820 XZ= 5.6207 YZ= -11.2476 ZZ= 123.4478 Eigenvalues: 110.6425 134.9645 182.5531 8 C Isotropic = 97.0121 Anisotropy = 293.3329 XX= 103.5850 YX= -90.7184 ZX= -108.3169 XY= -92.9668 YY= 77.5155 ZY= 92.7066 XZ= -107.1655 YZ= 90.0149 ZZ= 109.9358 Eigenvalues: -2.7104 1.1794 292.5674 9 C Isotropic = 90.3878 Anisotropy = 150.2804 XX= 79.6977 YX= 20.4278 ZX= 16.9403 XY= 22.6606 YY= 152.6574 ZY= 68.0025 XZ= 24.7169 YZ= 65.1445 ZZ= 38.8083 Eigenvalues: 6.7078 73.8809 190.5748 10 C Isotropic = 134.7273 Anisotropy = 39.9302 XX= 160.7594 YX= -2.0149 ZX= 2.7379 XY= 8.8218 YY= 130.2974 ZY= 5.7960 XZ= 2.8712 YZ= 1.5233 ZZ= 113.1253 Eigenvalues: 112.2882 130.5463 161.3474 11 C Isotropic = 135.9121 Anisotropy = 42.6723 XX= 142.0764 YX= -6.4225 ZX= -11.2507 XY= -15.9106 YY= 145.0152 ZY= 18.4121 XZ= -15.0292 YZ= 12.8950 ZZ= 120.6447 Eigenvalues: 111.0866 132.2895 164.3603 12 C Isotropic = 141.6424 Anisotropy = 35.7766 XX= 163.8308 YX= -0.1708 ZX= 3.0768 XY= 9.7887 YY= 134.4197 ZY= 3.0971 XZ= 8.3334 YZ= 0.2451 ZZ= 126.6766 Eigenvalues: 125.7110 133.7227 165.4934 13 C Isotropic = 141.3299 Anisotropy = 34.3268 XX= 142.1463 YX= -5.2585 ZX= -7.5806 XY= -13.8361 YY= 147.5137 ZY= 13.9745 XZ= -14.3385 YZ= 11.5993 ZZ= 134.3296 Eigenvalues: 124.7939 134.9814 164.2144 14 C Isotropic = 135.9972 Anisotropy = 18.0924 XX= 135.2162 YX= 0.8938 ZX= -3.5327 XY= 0.0553 YY= 148.0273 ZY= -2.7830 XZ= -1.8211 YZ= 1.8554 ZZ= 124.7481 Eigenvalues: 124.0985 135.8343 148.0588 15 C Isotropic = 136.3830 Anisotropy = 19.9382 XX= 139.1958 YX= 6.8584 ZX= -3.8045 XY= 6.0746 YY= 145.2821 ZY= -4.3201 XZ= -1.8355 YZ= 1.5511 ZZ= 124.6711 Eigenvalues: 124.1412 135.3326 149.6751 16 C Isotropic = 137.9254 Anisotropy = 20.1094 XX= 134.6095 YX= 0.8044 ZX= -9.3757 XY= -2.7015 YY= 141.5064 ZY= 9.9902 XZ= -10.2233 YZ= 6.5020 ZZ= 137.6602 Eigenvalues: 124.7356 137.7089 151.3316 17 C Isotropic = 138.4207 Anisotropy = 23.9070 XX= 149.1536 YX= 0.0943 ZX= 11.2424 XY= 6.0592 YY= 139.4007 ZY= -0.4274 XZ= 11.6350 YZ= -1.6022 ZZ= 126.7078 Eigenvalues: 121.6484 139.2550 154.3587 18 C Isotropic = 112.4817 Anisotropy = 24.4444 XX= 125.4567 YX= 3.4005 ZX= -2.3593 XY= -5.8122 YY= 104.5455 ZY= 13.5555 XZ= -10.1703 YZ= 11.9935 ZZ= 107.4428 Eigenvalues: 92.7977 115.8694 128.7780 19 C Isotropic = 117.5952 Anisotropy = 33.6636 XX= 137.5244 YX= -8.6272 ZX= 4.0848 XY= -2.7571 YY= 111.6011 ZY= 6.6328 XZ= 12.5313 YZ= 7.4565 ZZ= 103.6602 Eigenvalues: 97.0495 115.6985 140.0377 20 C Isotropic = 144.0826 Anisotropy = 27.8658 XX= 126.5508 YX= 8.9333 ZX= -1.5790 XY= 6.7358 YY= 160.6672 ZY= -3.7097 XZ= -5.7411 YZ= 0.8027 ZZ= 145.0297 Eigenvalues: 124.3198 145.2682 162.6597 21 N Isotropic = 5.4815 Anisotropy = 430.0049 XX= 15.4811 YX= -122.6647 ZX= -147.3728 XY= -130.9439 YY= -26.2614 ZY= 142.9011 XZ= -163.7533 YZ= 144.3473 ZZ= 27.2250 Eigenvalues: -145.7643 -129.9425 292.1514 22 O Isotropic = 322.7718 Anisotropy = 106.3269 XX= 300.2712 YX= -47.8309 ZX= -18.2520 XY= -20.7403 YY= 318.7941 ZY= 26.0181 XZ= -25.9839 YZ= 56.5168 ZZ= 349.2500 Eigenvalues: 272.8094 301.8496 393.6564 23 O Isotropic = 318.9689 Anisotropy = 32.7808 XX= 307.6284 YX= -5.5999 ZX= 1.6083 XY= 8.8804 YY= 334.5551 ZY= 13.2370 XZ= 30.5442 YZ= 6.4629 ZZ= 314.7232 Eigenvalues: 294.0869 321.9970 340.8228 24 O Isotropic = 319.2506 Anisotropy = 33.8077 XX= 311.8496 YX= 28.7125 ZX= 13.0468 XY= 13.1026 YY= 323.3854 ZY= 7.3352 XZ= -16.9571 YZ= 12.4616 ZZ= 322.5167 Eigenvalues: 293.8672 322.0954 341.7890 25 O Isotropic = 318.7992 Anisotropy = 27.1108 XX= 302.2083 YX= -33.2847 ZX= -3.7178 XY= -3.7572 YY= 325.8287 ZY= 2.6143 XZ= -21.0752 YZ= -11.5311 ZZ= 328.3608 Eigenvalues: 287.8620 331.6626 336.8731 26 O Isotropic = 319.3329 Anisotropy = 27.3414 XX= 335.2152 YX= 18.0956 ZX= 4.2562 XY= -0.7025 YY= 303.6940 ZY= -4.6216 XZ= 4.8865 YZ= -37.1473 ZZ= 319.0894 Eigenvalues: 287.1552 333.2830 337.5605 27 O Isotropic = 320.3477 Anisotropy = 45.4416 XX= 345.8428 YX= 10.5930 ZX= -2.7126 XY= 21.3915 YY= 291.0541 ZY= -14.6524 XZ= -4.8003 YZ= 15.3252 ZZ= 324.1463 Eigenvalues: 286.6820 323.7190 350.6421 28 O Isotropic = 321.7788 Anisotropy = 42.4865 XX= 316.4006 YX= -17.1199 ZX= -8.4267 XY= -37.8896 YY= 322.1023 ZY= 0.9571 XZ= 5.8572 YZ= 19.6588 ZZ= 326.8334 Eigenvalues: 290.5871 324.6461 350.1031 29 O Isotropic = 278.2774 Anisotropy = 55.6786 XX= 288.7339 YX= 1.8077 ZX= 7.9704 XY= -4.9275 YY= 244.4577 ZY= 15.2913 XZ= 14.7049 YZ= 36.3545 ZZ= 301.6406 Eigenvalues: 233.9515 285.4843 315.3965 30 O Isotropic = 284.3002 Anisotropy = 37.7023 XX= 291.1368 YX= -14.5049 ZX= 5.2119 XY= -13.4703 YY= 259.7986 ZY= 5.0644 XZ= 11.6318 YZ= 31.4719 ZZ= 301.9651 Eigenvalues: 247.1148 296.3507 309.4351 31 O Isotropic = 292.2749 Anisotropy = 64.0172 XX= 318.8551 YX= -4.6029 ZX= 17.4018 XY= 6.8541 YY= 265.3110 ZY= 4.5509 XZ= 34.7425 YZ= -3.8406 ZZ= 292.6587 Eigenvalues: 265.2848 276.5869 334.9531 32 O Isotropic = 263.4249 Anisotropy = 48.9659 XX= 287.3627 YX= -3.7119 ZX= -21.0141 XY= 16.8422 YY= 244.4176 ZY= -27.6685 XZ= -8.9018 YZ= 3.1285 ZZ= 258.4943 Eigenvalues: 237.2299 256.9759 296.0688 33 H Isotropic = 24.4010 Anisotropy = 3.5192 XX= 25.7865 YX= -1.1951 ZX= -0.0866 XY= -1.1573 YY= 22.5975 ZY= -2.5710 XZ= -0.0765 YZ= -2.1919 ZZ= 24.8190 Eigenvalues: 20.8601 25.5957 26.7471 34 H Isotropic = 24.3578 Anisotropy = 3.8865 XX= 25.2211 YX= -1.2097 ZX= -0.2010 XY= -1.1658 YY= 22.4464 ZY= -2.5581 XZ= -0.2454 YZ= -2.4735 ZZ= 25.4059 Eigenvalues: 20.7164 25.4082 26.9488 35 H Isotropic = 24.4346 Anisotropy = 5.0023 XX= 25.4604 YX= -1.1214 ZX= 0.1140 XY= -1.0473 YY= 22.4741 ZY= -3.3297 XZ= 0.2903 YZ= -3.2341 ZZ= 25.3692 Eigenvalues: 20.2115 25.3228 27.7694 36 H Isotropic = 23.9264 Anisotropy = 7.2123 XX= 24.1608 YX= -2.4663 ZX= 1.0920 XY= -3.0478 YY= 22.3682 ZY= -3.2131 XZ= 1.3803 YZ= -2.9962 ZZ= 25.2501 Eigenvalues: 19.6390 23.4055 28.7346 37 H Isotropic = 24.3612 Anisotropy = 4.8204 XX= 27.4662 YX= -0.4430 ZX= -0.8666 XY= -0.6075 YY= 23.6329 ZY= -3.6533 XZ= -0.6842 YZ= -3.2759 ZZ= 21.9845 Eigenvalues: 19.1427 26.3661 27.5748 38 H Isotropic = 28.1271 Anisotropy = 4.9804 XX= 24.6602 YX= -0.0745 ZX= -1.0943 XY= -1.6946 YY= 28.4891 ZY= -1.2457 XZ= -0.4909 YZ= -0.1420 ZZ= 31.2321 Eigenvalues: 24.3410 28.5931 31.4474 39 H Isotropic = 27.7643 Anisotropy = 6.9553 XX= 31.5070 YX= 0.0714 ZX= -2.9141 XY= 2.2452 YY= 29.5182 ZY= 2.3378 XZ= -2.5616 YZ= 1.6432 ZZ= 22.2678 Eigenvalues: 20.9379 29.9538 32.4012 40 H Isotropic = 28.4464 Anisotropy = 5.6967 XX= 28.4219 YX= 2.5657 ZX= 0.8756 XY= 2.3327 YY= 27.9950 ZY= -4.4717 XZ= 0.7383 YZ= -2.3747 ZZ= 28.9224 Eigenvalues: 23.7608 29.3343 32.2442 41 H Isotropic = 27.1697 Anisotropy = 8.8116 XX= 31.7204 YX= 2.6801 ZX= -1.0620 XY= 0.7511 YY= 30.7772 ZY= 2.8407 XZ= -1.6949 YZ= 2.2142 ZZ= 19.0116 Eigenvalues: 18.2753 30.1897 33.0442 42 H Isotropic = 28.5079 Anisotropy = 4.9135 XX= 29.6944 YX= -1.5304 ZX= 2.8010 XY= -2.0437 YY= 28.2639 ZY= -0.4314 XZ= 0.8243 YZ= -1.0578 ZZ= 27.5653 Eigenvalues: 26.4653 27.2748 31.7835 43 H Isotropic = 28.4511 Anisotropy = 3.6193 XX= 29.5998 YX= 0.5319 ZX= -2.5550 XY= 0.3811 YY= 27.7179 ZY= 0.2595 XZ= -1.1261 YZ= -0.2622 ZZ= 28.0357 Eigenvalues: 26.7504 27.7389 30.8640 44 H Isotropic = 28.7002 Anisotropy = 2.8629 XX= 29.4033 YX= 1.0244 ZX= 1.0367 XY= -0.3444 YY= 26.3793 ZY= -0.8105 XZ= -0.5076 YZ= -1.3008 ZZ= 30.3178 Eigenvalues: 26.0675 29.4242 30.6087 45 H Isotropic = 28.6464 Anisotropy = 2.5922 XX= 27.6117 YX= -1.4490 ZX= -0.7535 XY= 0.1181 YY= 28.3767 ZY= -0.6883 XZ= 0.6711 YZ= -1.0954 ZZ= 29.9506 Eigenvalues: 27.1326 28.4320 30.3745 46 H Isotropic = 28.6094 Anisotropy = 2.9421 XX= 27.4564 YX= 1.3774 ZX= 1.3216 XY= 0.4677 YY= 29.4025 ZY= -1.6722 XZ= 1.5594 YZ= -1.0110 ZZ= 28.9693 Eigenvalues: 25.9303 29.3272 30.5708 47 H Isotropic = 28.7909 Anisotropy = 3.8976 XX= 26.3862 YX= 1.4084 ZX= -0.5594 XY= 1.6526 YY= 30.6118 ZY= -1.4886 XZ= -0.1400 YZ= 0.1335 ZZ= 29.3746 Eigenvalues: 25.8856 29.0978 31.3893 48 H Isotropic = 28.7201 Anisotropy = 2.4502 XX= 29.7588 YX= -1.2724 ZX= -0.2304 XY= -0.3973 YY= 26.6905 ZY= -0.5598 XZ= 0.7199 YZ= -1.0769 ZZ= 29.7110 Eigenvalues: 26.3174 29.4893 30.3536 49 H Isotropic = 28.6851 Anisotropy = 2.4082 XX= 29.0475 YX= 0.5484 ZX= 0.3398 XY= 0.1346 YY= 27.2210 ZY= -1.5385 XZ= -0.5209 YZ= -0.8445 ZZ= 29.7867 Eigenvalues: 26.7180 29.0467 30.2905 50 H Isotropic = 27.9973 Anisotropy = 3.0083 XX= 29.7920 YX= 0.4309 ZX= 0.0946 XY= 1.4161 YY= 25.7945 ZY= -0.6889 XZ= 0.5313 YZ= -1.1956 ZZ= 28.4053 Eigenvalues: 25.2793 28.7097 30.0028 51 H Isotropic = 28.3118 Anisotropy = 7.2664 XX= 26.0223 YX= -0.0966 ZX= 0.2664 XY= -1.6789 YY= 32.7624 ZY= -3.1761 XZ= -0.2016 YZ= 0.3671 ZZ= 26.1507 Eigenvalues: 25.7432 26.0361 33.1561 52 H Isotropic = 26.3914 Anisotropy = 6.1876 XX= 29.9970 YX= -1.4434 ZX= 2.2751 XY= -1.0789 YY= 25.6840 ZY= 2.6696 XZ= 1.0068 YZ= 1.6875 ZZ= 23.4933 Eigenvalues: 21.6425 27.0154 30.5165 53 H Isotropic = 32.9525 Anisotropy = 21.7359 XX= 27.4042 YX= -5.1103 ZX= -6.4741 XY= -5.3936 YY= 38.2903 ZY= 8.2189 XZ= -6.7994 YZ= 7.6882 ZZ= 33.1630 Eigenvalues: 23.0490 28.3654 47.4431 54 H Isotropic = 30.7579 Anisotropy = 19.0538 XX= 32.4616 YX= 5.3776 ZX= 0.0667 XY= 5.8432 YY= 40.2594 ZY= 2.8238 XZ= -0.9258 YZ= 3.3078 ZZ= 19.5527 Eigenvalues: 18.9832 29.8301 43.4604 55 H Isotropic = 30.8196 Anisotropy = 20.3259 XX= 29.9488 YX= 4.4647 ZX= -2.1167 XY= 3.8622 YY= 42.6250 ZY= 4.2239 XZ= -1.0474 YZ= 3.9576 ZZ= 19.8849 Eigenvalues: 18.6867 29.4019 44.3702 56 H Isotropic = 30.8246 Anisotropy = 18.6543 XX= 28.6954 YX= -1.9167 ZX= -7.1200 XY= -2.1098 YY= 35.7297 ZY= 8.0714 XZ= -6.4438 YZ= 8.7543 ZZ= 28.0486 Eigenvalues: 19.8128 29.4002 43.2608 57 H Isotropic = 30.8084 Anisotropy = 19.6193 XX= 40.7605 YX= 4.0937 ZX= 5.9780 XY= 4.0483 YY= 30.5936 ZY= 0.7854 XZ= 6.1476 YZ= 2.2406 ZZ= 21.0710 Eigenvalues: 19.3424 29.1948 43.8879 58 H Isotropic = 31.2550 Anisotropy = 21.2307 XX= 45.1531 YX= 1.6494 ZX= -1.4237 XY= 2.5641 YY= 25.8659 ZY= 4.9512 XZ= -1.0542 YZ= 3.3890 ZZ= 22.7460 Eigenvalues: 19.6596 28.6965 45.4088 59 H Isotropic = 31.4181 Anisotropy = 18.6123 XX= 38.0587 YX= -6.1599 ZX= -3.3598 XY= -5.7301 YY= 32.0852 ZY= 6.1915 XZ= -3.6873 YZ= 6.4030 ZZ= 24.1104 Eigenvalues: 20.6409 29.7871 43.8263 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16061 -19.14820 -19.14759 -19.13266 -19.12600 Alpha occ. eigenvalues -- -19.12199 -19.12068 -19.11758 -19.11410 -19.10802 Alpha occ. eigenvalues -- -19.09757 -14.33272 -10.29206 -10.28837 -10.28469 Alpha occ. eigenvalues -- -10.24753 -10.23917 -10.23903 -10.23801 -10.23391 Alpha occ. eigenvalues -- -10.23373 -10.23291 -10.23201 -10.23035 -10.22515 Alpha occ. eigenvalues -- -10.21837 -10.21582 -10.20376 -10.20366 -10.20238 Alpha occ. eigenvalues -- -10.20085 -10.20017 -1.13829 -1.12480 -1.08225 Alpha occ. eigenvalues -- -1.07700 -1.07333 -1.06550 -1.06055 -1.05276 Alpha occ. eigenvalues -- -1.04485 -1.03899 -1.03686 -0.96371 -0.91135 Alpha occ. eigenvalues -- -0.84423 -0.82833 -0.81634 -0.81497 -0.79610 Alpha occ. eigenvalues -- -0.79170 -0.76293 -0.72878 -0.70063 -0.67137 Alpha occ. eigenvalues -- -0.66220 -0.65049 -0.63756 -0.63571 -0.63212 Alpha occ. eigenvalues -- -0.61673 -0.60833 -0.58334 -0.57272 -0.56749 Alpha occ. eigenvalues -- -0.55784 -0.54603 -0.54318 -0.54158 -0.53915 Alpha occ. eigenvalues -- -0.53017 -0.52675 -0.51214 -0.50487 -0.50389 Alpha occ. eigenvalues -- -0.50030 -0.48234 -0.47787 -0.47564 -0.46909 Alpha occ. eigenvalues -- -0.46557 -0.46201 -0.45587 -0.45347 -0.44279 Alpha occ. eigenvalues -- -0.43639 -0.43093 -0.42574 -0.42232 -0.41444 Alpha occ. eigenvalues -- -0.40783 -0.40082 -0.39166 -0.38314 -0.37713 Alpha occ. eigenvalues -- -0.37660 -0.37405 -0.36727 -0.36332 -0.35938 Alpha occ. eigenvalues -- -0.35804 -0.35693 -0.35152 -0.34406 -0.34051 Alpha occ. eigenvalues -- -0.33210 -0.33144 -0.31757 -0.30491 -0.30253 Alpha occ. eigenvalues -- -0.29642 -0.29079 -0.28583 -0.28299 -0.28181 Alpha occ. eigenvalues -- -0.28008 -0.27419 -0.27014 -0.26827 -0.26161 Alpha occ. eigenvalues -- -0.25662 Alpha virt. eigenvalues -- -0.02798 -0.01228 0.03313 0.04121 0.07198 Alpha virt. eigenvalues -- 0.08302 0.09582 0.10802 0.11407 0.11877 Alpha virt. eigenvalues -- 0.11911 0.12511 0.13405 0.13657 0.14288 Alpha virt. eigenvalues -- 0.14473 0.15635 0.15802 0.16056 0.16384 Alpha virt. eigenvalues -- 0.16845 0.17667 0.17760 0.18279 0.18380 Alpha virt. eigenvalues -- 0.18812 0.19404 0.19865 0.20047 0.20300 Alpha virt. eigenvalues -- 0.20410 0.21156 0.21208 0.21399 0.21428 Alpha virt. eigenvalues -- 0.21982 0.22735 0.22992 0.23163 0.23587 Alpha virt. eigenvalues -- 0.24645 0.24896 0.25022 0.25314 0.25785 Alpha virt. eigenvalues -- 0.26516 0.27127 0.27366 0.28018 0.29871 Alpha virt. eigenvalues -- 0.30356 0.31269 0.31820 0.32144 0.32955 Alpha virt. eigenvalues -- 0.33464 0.33966 0.34963 0.35208 0.36971 Alpha virt. eigenvalues -- 0.37466 0.38618 0.39294 0.48840 0.56963 Alpha virt. eigenvalues -- 0.58300 0.66291 0.67311 0.67551 0.68562 Alpha virt. eigenvalues -- 0.68942 0.69244 0.69485 0.70518 0.71514 Alpha virt. eigenvalues -- 0.72016 0.72609 0.72972 0.73960 0.74629 Alpha virt. eigenvalues -- 0.74941 0.76132 0.76540 0.77124 0.77254 Alpha virt. eigenvalues -- 0.77796 0.77940 0.78267 0.78760 0.78937 Alpha virt. eigenvalues -- 0.79207 0.80283 0.80613 0.81466 0.81607 Alpha virt. eigenvalues -- 0.81992 0.82214 0.82726 0.83027 0.84031 Alpha virt. eigenvalues -- 0.84682 0.85426 0.86052 0.87403 0.88189 Alpha virt. eigenvalues -- 0.88583 0.88899 0.89853 0.90577 0.92250 Alpha virt. eigenvalues -- 0.92823 0.93984 0.94814 0.95607 0.96123 Alpha virt. eigenvalues -- 0.97235 0.97914 0.98079 0.99004 1.00881 Alpha virt. eigenvalues -- 1.01987 1.02238 1.03143 1.03300 1.03737 Alpha virt. eigenvalues -- 1.04149 1.04936 1.05627 1.06708 1.07308 Alpha virt. eigenvalues -- 1.07625 1.08218 1.09101 1.09963 1.10884 Alpha virt. eigenvalues -- 1.11095 1.12034 1.12846 1.13958 1.14560 Alpha virt. eigenvalues -- 1.14810 1.16271 1.18404 1.19228 1.19540 Alpha virt. eigenvalues -- 1.24412 1.26063 1.27978 1.28903 1.32156 Alpha virt. eigenvalues -- 1.33076 1.34007 1.35272 1.37910 1.41833 Alpha virt. eigenvalues -- 1.44497 1.44962 1.47465 1.50364 1.52098 Alpha virt. eigenvalues -- 1.53436 1.53606 1.54781 1.56488 1.56800 Alpha virt. eigenvalues -- 1.58001 1.59792 1.60508 1.61078 1.62554 Alpha virt. eigenvalues -- 1.62792 1.63073 1.63946 1.64907 1.65984 Alpha virt. eigenvalues -- 1.67127 1.68077 1.68717 1.70275 1.71296 Alpha virt. eigenvalues -- 1.71717 1.72386 1.72811 1.74204 1.75644 Alpha virt. eigenvalues -- 1.75853 1.77031 1.78646 1.79377 1.80599 Alpha virt. eigenvalues -- 1.82242 1.84543 1.86281 1.87525 1.88365 Alpha virt. eigenvalues -- 1.89880 1.93451 1.95775 1.97840 1.98775 Alpha virt. eigenvalues -- 1.99967 2.00556 2.02179 2.02916 2.03398 Alpha virt. eigenvalues -- 2.04230 2.04531 2.04879 2.06649 2.09533 Alpha virt. eigenvalues -- 2.10412 2.10909 2.11453 2.12471 2.13424 Alpha virt. eigenvalues -- 2.13555 2.14055 2.14301 2.15065 2.15341 Alpha virt. eigenvalues -- 2.15808 2.16248 2.17328 2.18977 2.20582 Alpha virt. eigenvalues -- 2.21995 2.23200 2.24059 2.25028 2.25629 Alpha virt. eigenvalues -- 2.26272 2.26966 2.27165 2.28449 2.29782 Alpha virt. eigenvalues -- 2.31976 2.32303 2.35315 2.37096 2.38771 Alpha virt. eigenvalues -- 2.39746 2.40863 2.41468 2.43497 2.43941 Alpha virt. eigenvalues -- 2.46553 2.48514 2.48714 2.49937 2.50417 Alpha virt. eigenvalues -- 2.51412 2.52059 2.52415 2.55204 2.56566 Alpha virt. eigenvalues -- 2.57978 2.58779 2.59648 2.60314 2.61132 Alpha virt. eigenvalues -- 2.61894 2.62127 2.63260 2.63635 2.65060 Alpha virt. eigenvalues -- 2.65432 2.65755 2.66267 2.66331 2.67262 Alpha virt. eigenvalues -- 2.67958 2.69225 2.70057 2.72622 2.74840 Alpha virt. eigenvalues -- 2.76870 2.78131 2.80589 2.81946 2.82223 Alpha virt. eigenvalues -- 2.82395 2.82564 2.82922 2.83130 2.87495 Alpha virt. eigenvalues -- 2.88567 2.89271 2.90570 2.99652 3.00143 Alpha virt. eigenvalues -- 3.02804 3.21202 3.23152 3.33110 3.33892 Alpha virt. eigenvalues -- 3.35516 3.38421 3.41720 3.43486 3.44769 Alpha virt. eigenvalues -- 3.59857 3.63686 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.141848 2 C -0.141799 3 C -0.142777 4 C -0.113399 5 C -0.135127 6 C -0.001516 7 C 0.010224 8 C 0.386338 9 C -0.055766 10 C 0.027898 11 C 0.007071 12 C 0.081754 13 C 0.085626 14 C 0.053187 15 C 0.055949 16 C 0.019019 17 C 0.018020 18 C 0.387571 19 C 0.384868 20 C -0.003823 21 N -0.487786 22 O -0.482257 23 O -0.487011 24 O -0.484351 25 O -0.492573 26 O -0.491648 27 O -0.489871 28 O -0.488566 29 O -0.523283 30 O -0.536221 31 O -0.565502 32 O -0.533302 33 H 0.159094 34 H 0.160267 35 H 0.160765 36 H 0.166053 37 H 0.164872 38 H 0.139480 39 H 0.154299 40 H 0.155714 41 H 0.208756 42 H 0.180406 43 H 0.187750 44 H 0.160593 45 H 0.165110 46 H 0.164245 47 H 0.166645 48 H 0.172653 49 H 0.179991 50 H 0.139353 51 H 0.166686 52 H 0.237177 53 H 0.255307 54 H 0.270780 55 H 0.273682 56 H 0.274534 57 H 0.275132 58 H 0.266919 59 H 0.274639 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017246 2 C 0.018468 3 C 0.017988 4 C 0.052654 5 C 0.029745 6 C 0.292263 7 C 0.374694 8 C 0.386338 9 C -0.055766 10 C 0.208303 11 C 0.194821 12 C 0.242348 13 C 0.250736 14 C 0.217432 15 C 0.222594 16 C 0.191672 17 C 0.198011 18 C 0.526924 19 C 0.551554 20 C 0.233354 21 N -0.487786 22 O -0.226950 23 O -0.216230 24 O -0.210669 25 O -0.218040 26 O -0.216517 27 O -0.222953 28 O -0.213927 29 O -0.523283 30 O -0.536221 31 O -0.565502 32 O -0.533302 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 17293.7949 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2161 Y= 0.8715 Z= 3.3794 Tot= 3.4966 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C20H27N1O11\MILO\10-Jan-2007\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\amygdalin_10523\\0 ,1\C,0,0.7929991889,-4.9752947364,-0.9188997222\C,0,2.1414156363,-5.11 93296919,-0.5823372216\C,0,0.2450311331,-3.7007099639,-1.0696798676\C, 0,2.941063751,-3.992335066,-0.3998479244\C,0,1.0445722281,-2.570757513 7,-0.8899856467\C,0,-5.1002988604,2.4904470984,-0.5672215501\C,0,-0.38 33395599,1.5727868901,0.869408962\C,0,4.5990699078,-1.5963886396,-0.87 4286863\C,0,2.3978085115,-2.7114701989,-0.5586111225\C,0,-3.7992749875 ,2.4899272819,-1.3484089364\C,0,0.3136876951,0.5363327893,1.7271635346 \C,0,-3.9540587246,1.9036781767,-2.761218132\C,0,0.5802999595,1.038075 6389,3.1554839955\C,0,-2.5885794799,1.8562499343,-3.4450795492\C,0,1.3 684425488,-0.0187512232,3.9303520289\C,0,-1.5685475576,1.1207872585,-2 .5855177768\C,0,2.629993015,-0.4305216076,3.1785288456\C,0,-1.54976411 47,1.7421260108,-1.1885555873\C,0,2.2369844663,-0.8512889995,1.7616668 786\C,0,3.2376841604,-1.4648835719,-0.3259669212\N,0,5.6632937615,-1.7 05866857,-1.3222951556\O,0,-4.9077474113,3.2670918092,0.6075029427\O,0 ,-4.855111917,2.7094371624,-3.5036147711\O,0,-0.661069617,1.3020396336 ,3.7847933252\O,0,-2.7745663689,1.2350237617,-4.7119390398\O,0,1.66260 9791,0.532266004,5.2069384105\O,0,-0.3102556685,1.2275218146,-3.237999 1797\O,0,3.2280129869,-1.4882775841,3.9137395805\O,0,-2.847740077,1.70 30571693,-0.6236320168\O,0,1.5675960053,0.216302545,1.1108786834\O,0,- 0.6848278512,0.9817298836,-0.4005048113\O,0,3.4204767004,-1.1373120675 ,1.0687774487\H,0,0.1721979139,-5.8551877536,-1.0640307489\H,0,2.57166 58738,-6.1101865352,-0.4665943636\H,0,-0.8038712053,-3.5836143194,-1.3 27329301\H,0,3.9927119062,-4.1052417488,-0.1501884367\H,0,0.6133067541 ,-1.5770725473,-0.9874353246\H,0,-5.3654886641,1.4485532449,-0.3278971 006\H,0,-5.88464127,2.9101253785,-1.2125020586\H,0,0.2713759079,2.4450 658302,0.7266700233\H,0,-1.3035825657,1.8884885524,1.3687174881\H,0,-3 .4458242795,3.5302478192,-1.4291749044\H,0,-0.3193711995,-0.3630665656 ,1.7740027935\H,0,-4.3333738767,0.8720297495,-2.6741429192\H,0,1.19472 67743,1.9516290019,3.0980475466\H,0,-2.2393987253,2.8931041022,-3.5821 897322\H,0,0.7284064697,-0.9098678381,4.041230215\H,0,-1.873435573,0.0 687278163,-2.4769502647\H,0,3.3069365942,0.432355409,3.0960884335\H,0, -1.1998594904,2.7901982531,-1.2463995326\H,0,1.5799344939,-1.735916244 9,1.7912408139\H,0,2.7578150211,-0.6113294068,-0.8173375683\H,0,-5.731 0841934,3.2404150215,1.1170640609\H,0,-4.770718753,2.4185576673,-4.427 5529489\H,0,-0.4595948734,1.4526536429,4.7238636868\H,0,-1.8992136812, 1.1863694847,-5.1299811787\H,0,2.1993100603,-0.1268980073,5.6772690877 \H,0,0.3460615562,0.8252119723,-2.6463097964\H,0,4.0418066087,-1.73740 42313,3.4464389944\\Version=IA64L-G03RevC.02\State=1-A\HF=-1649.711910 1\RMSD=4.029e-09\Dipole=-0.9386787,-0.762088,0.6561718\PG=C01 [X(C20H2 7N1O11)]\\@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 8 minutes 13.2 seconds. File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 01:21:08 2007.