Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-22773.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22774. 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 16-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- ------------------------------------ 5_acetylamido_2_chloroaniline_681431 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.6958 0.3059 0.3095 C 0.5471 -1.7047 -0.2272 C 1.9543 -1.7629 -0.2119 C 0.6537 0.7151 -0.2152 C -0.127 -0.464 -0.1872 C 2.7161 -0.5778 -0.1557 C 2.06 0.673 -0.1587 C -2.2626 0.391 0.4566 N 2.7054 1.8181 -0.0887 N -1.4605 -0.4721 -0.1059 O -1.8646 1.303 1.1728 Cl 4.4062 -0.7052 -0.0869 H -4.0656 1.2069 -0.1847 H -4.1687 0.2308 1.2915 H -4.0103 -0.5566 -0.2807 H 0.0229 -2.5838 -0.2469 H 2.4139 -2.6768 -0.229 H 0.1895 1.6261 -0.2674 H 2.2343 2.6236 -0.1579 H 3.6298 1.8364 0.045 H -1.8783 -1.226 -0.4714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.4432 estimate D2E/DX2 ! ! R2 R(1,13) 1.0921 estimate D2E/DX2 ! ! R3 R(1,14) 1.0925 estimate D2E/DX2 ! ! R4 R(1,15) 1.0914 estimate D2E/DX2 ! ! R5 R(2,3) 1.4085 estimate D2E/DX2 ! ! R6 R(2,5) 1.4126 estimate D2E/DX2 ! ! R7 R(2,16) 1.0237 estimate D2E/DX2 ! ! R8 R(3,6) 1.41 estimate D2E/DX2 ! ! R9 R(3,17) 1.0231 estimate D2E/DX2 ! ! R10 R(4,5) 1.4144 estimate D2E/DX2 ! ! R11 R(4,7) 1.4081 estimate D2E/DX2 ! ! R12 R(4,18) 1.0238 estimate D2E/DX2 ! ! R13 R(5,10) 1.336 estimate D2E/DX2 ! ! R14 R(6,7) 1.4124 estimate D2E/DX2 ! ! R15 R(6,12) 1.6963 estimate D2E/DX2 ! ! R16 R(7,9) 1.3163 estimate D2E/DX2 ! ! R17 R(8,10) 1.3056 estimate D2E/DX2 ! ! R18 R(8,11) 1.226 estimate D2E/DX2 ! ! R19 R(9,19) 0.9357 estimate D2E/DX2 ! ! R20 R(9,20) 0.9342 estimate D2E/DX2 ! ! R21 R(10,21) 0.9362 estimate D2E/DX2 ! ! A1 A(8,1,13) 109.4947 estimate D2E/DX2 ! ! A2 A(8,1,14) 110.016 estimate D2E/DX2 ! ! A3 A(8,1,15) 112.8222 estimate D2E/DX2 ! ! A4 A(13,1,14) 108.474 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.0402 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.8794 estimate D2E/DX2 ! ! A7 A(3,2,5) 120.8483 estimate D2E/DX2 ! ! A8 A(3,2,16) 118.445 estimate D2E/DX2 ! ! A9 A(5,2,16) 120.6929 estimate D2E/DX2 ! ! A10 A(2,3,6) 120.3653 estimate D2E/DX2 ! ! A11 A(2,3,17) 119.0479 estimate D2E/DX2 ! ! A12 A(6,3,17) 120.5814 estimate D2E/DX2 ! ! A13 A(5,4,7) 121.7053 estimate D2E/DX2 ! ! A14 A(5,4,18) 119.5077 estimate D2E/DX2 ! ! A15 A(7,4,18) 118.7835 estimate D2E/DX2 ! ! A16 A(2,5,4) 117.9201 estimate D2E/DX2 ! ! A17 A(2,5,10) 118.2111 estimate D2E/DX2 ! ! A18 A(4,5,10) 123.8615 estimate D2E/DX2 ! ! A19 A(3,6,7) 119.556 estimate D2E/DX2 ! ! A20 A(3,6,12) 118.4779 estimate D2E/DX2 ! ! A21 A(7,6,12) 121.9661 estimate D2E/DX2 ! ! A22 A(4,7,6) 119.3733 estimate D2E/DX2 ! ! A23 A(4,7,9) 117.7631 estimate D2E/DX2 ! ! A24 A(6,7,9) 122.8543 estimate D2E/DX2 ! ! A25 A(1,8,10) 121.8143 estimate D2E/DX2 ! ! A26 A(1,8,11) 115.1998 estimate D2E/DX2 ! ! A27 A(10,8,11) 122.9554 estimate D2E/DX2 ! ! A28 A(7,9,19) 119.8733 estimate D2E/DX2 ! ! A29 A(7,9,20) 120.6516 estimate D2E/DX2 ! ! A30 A(19,9,20) 119.4661 estimate D2E/DX2 ! ! A31 A(5,10,8) 129.449 estimate D2E/DX2 ! ! A32 A(5,10,21) 115.2489 estimate D2E/DX2 ! ! A33 A(8,10,21) 115.2365 estimate D2E/DX2 ! ! D1 D(13,1,8,10) -118.5217 estimate D2E/DX2 ! ! D2 D(13,1,8,11) 63.4303 estimate D2E/DX2 ! ! D3 D(14,1,8,10) 122.3534 estimate D2E/DX2 ! ! D4 D(14,1,8,11) -55.6946 estimate D2E/DX2 ! ! D5 D(15,1,8,10) 1.8359 estimate D2E/DX2 ! ! D6 D(15,1,8,11) -176.2121 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0207 estimate D2E/DX2 ! ! D8 D(5,2,3,17) 179.1791 estimate D2E/DX2 ! ! D9 D(16,2,3,6) -178.6339 estimate D2E/DX2 ! ! D10 D(16,2,3,17) 0.5244 estimate D2E/DX2 ! ! D11 D(3,2,5,4) 3.8397 estimate D2E/DX2 ! ! D12 D(3,2,5,10) -175.2161 estimate D2E/DX2 ! ! D13 D(16,2,5,4) -177.536 estimate D2E/DX2 ! ! D14 D(16,2,5,10) 3.4083 estimate D2E/DX2 ! ! D15 D(2,3,6,7) -2.0534 estimate D2E/DX2 ! ! D16 D(2,3,6,12) 177.9766 estimate D2E/DX2 ! ! D17 D(17,3,6,7) 178.8012 estimate D2E/DX2 ! ! D18 D(17,3,6,12) -1.1687 estimate D2E/DX2 ! ! D19 D(7,4,5,2) -5.8441 estimate D2E/DX2 ! ! D20 D(7,4,5,10) 173.1538 estimate D2E/DX2 ! ! D21 D(18,4,5,2) 174.8451 estimate D2E/DX2 ! ! D22 D(18,4,5,10) -6.1569 estimate D2E/DX2 ! ! D23 D(5,4,7,6) 3.9121 estimate D2E/DX2 ! ! D24 D(5,4,7,9) -175.0079 estimate D2E/DX2 ! ! D25 D(18,4,7,6) -176.7723 estimate D2E/DX2 ! ! D26 D(18,4,7,9) 4.3077 estimate D2E/DX2 ! ! D27 D(2,5,10,8) 149.3874 estimate D2E/DX2 ! ! D28 D(2,5,10,21) -27.4932 estimate D2E/DX2 ! ! D29 D(4,5,10,8) -29.6079 estimate D2E/DX2 ! ! D30 D(4,5,10,21) 153.5116 estimate D2E/DX2 ! ! D31 D(3,6,7,4) 0.1248 estimate D2E/DX2 ! ! D32 D(3,6,7,9) 178.9872 estimate D2E/DX2 ! ! D33 D(12,6,7,4) -179.9063 estimate D2E/DX2 ! ! D34 D(12,6,7,9) -1.044 estimate D2E/DX2 ! ! D35 D(4,7,9,19) -5.6655 estimate D2E/DX2 ! ! D36 D(4,7,9,20) 173.2349 estimate D2E/DX2 ! ! D37 D(6,7,9,19) 175.4549 estimate D2E/DX2 ! ! D38 D(6,7,9,20) -5.6448 estimate D2E/DX2 ! ! D39 D(1,8,10,5) 172.3792 estimate D2E/DX2 ! ! D40 D(1,8,10,21) -10.74 estimate D2E/DX2 ! ! D41 D(11,8,10,5) -9.7258 estimate D2E/DX2 ! ! D42 D(11,8,10,21) 167.155 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 106 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.725755 0.000000 3 C 6.039489 1.408486 0.000000 4 C 4.400103 2.422177 2.798581 0.000000 5 C 3.684534 1.412568 2.453479 1.414409 0.000000 6 C 6.489206 2.445317 1.409950 2.434877 2.845551 7 C 5.786468 2.819045 2.438773 1.408064 2.465066 8 C 1.443240 3.571268 4.782094 3.010176 2.388784 9 N 6.589437 4.133710 3.660996 2.332827 3.638705 10 N 2.403000 2.358914 3.652158 2.427186 1.336001 11 O 2.256721 4.101531 5.089316 2.934963 2.826861 12 Cl 8.174464 3.988902 2.673232 4.014345 4.540720 13 H 1.092148 5.454926 6.712648 4.744954 4.278374 14 H 1.092519 5.318964 6.612577 5.075454 4.359431 15 H 1.091399 4.700095 6.085749 4.834709 3.885529 16 H 4.742223 1.023714 2.098906 3.358817 2.125932 17 H 6.820184 2.104738 1.023102 3.821450 3.369630 18 H 4.143826 3.350182 3.821377 1.023781 2.115448 19 H 6.384065 4.646033 4.395759 2.478700 3.887142 20 H 7.488445 4.702821 3.978474 3.190954 4.411270 21 H 2.501965 2.484221 3.878714 3.200708 1.930923 6 7 8 9 10 6 C 0.000000 7 C 1.412436 0.000000 8 C 5.108908 4.375270 0.000000 9 N 2.396861 1.316319 5.197595 0.000000 10 N 4.178234 3.702427 1.305646 4.753949 0.000000 11 O 5.126903 4.191930 1.226006 4.768816 2.224714 12 Cl 1.696291 2.721993 6.780114 3.042986 5.871360 13 H 7.012664 6.148878 2.080329 6.799207 3.100290 14 H 7.081574 6.410564 2.087089 7.188722 3.127482 15 H 6.727595 6.194783 2.120380 7.125776 2.557181 16 H 3.359417 3.842434 3.816786 5.157282 2.584499 17 H 2.121909 3.369176 5.634811 4.506527 4.459465 18 H 3.354603 2.102138 2.839444 2.529536 2.674140 19 H 3.237452 1.958372 5.058085 0.935710 4.820540 20 H 2.589110 1.964501 6.081034 0.934198 5.591341 21 H 4.650628 4.383399 1.903565 5.515733 0.936222 11 12 13 14 15 11 O 0.000000 12 Cl 6.703928 0.000000 13 H 2.587749 8.685453 0.000000 14 H 2.544126 8.735273 1.772729 0.000000 15 H 3.189797 8.420042 1.766977 1.765475 0.000000 16 H 4.548123 4.771589 5.575761 5.278083 4.514132 17 H 6.009111 2.806538 7.554403 7.355045 6.765225 18 H 2.529406 4.821628 4.276499 4.834350 4.733147 19 H 4.507297 3.975311 6.457282 6.987465 7.008836 20 H 5.634259 2.660813 7.724520 8.059052 8.012718 21 H 3.016525 6.317754 3.284126 3.236667 2.242741 16 17 18 19 20 16 H 0.000000 17 H 2.392875 0.000000 18 H 4.213245 4.844004 0.000000 19 H 5.658200 5.303919 2.277763 0.000000 20 H 5.712539 4.682143 3.460850 1.615015 0.000000 21 H 2.347037 4.537241 3.528723 5.641913 6.323300 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.488506 -0.145040 -0.085603 2 6 0 -0.017620 -1.675688 -0.053194 3 6 0 1.381067 -1.559533 0.065194 4 6 0 -0.183476 0.720516 -0.365660 5 6 0 -0.827120 -0.531555 -0.229306 6 6 0 1.998308 -0.293073 0.009948 7 6 0 1.209087 0.857686 -0.208823 8 6 0 -3.091072 0.132211 0.145164 9 7 0 1.714384 2.072360 -0.252833 10 7 0 -2.153469 -0.691610 -0.238154 11 8 0 -2.858570 1.170093 0.754946 12 17 0 3.680406 -0.203700 0.209848 13 1 0 -4.914192 0.633392 -0.722488 14 1 0 -5.030244 -0.150782 0.863126 15 1 0 -4.654358 -1.107885 -0.571993 16 1 0 -0.436819 -2.607340 0.012287 17 1 0 1.939733 -2.405220 0.204635 18 1 0 -0.740597 1.553910 -0.573501 19 1 0 1.163637 2.798898 -0.463486 20 1 0 2.616568 2.220145 -0.060611 21 1 0 -2.452477 -1.531368 -0.524359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2676376 0.3975954 0.3466174 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.0346880022 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) 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) 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) = -955.161674513 A.U. after 15 cycles Convg = 0.9855D-08 -V/T = 2.0050 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54797 -19.09546 -14.37245 -14.33617 -10.27820 Alpha occ. eigenvalues -- -10.23605 -10.23128 -10.23037 -10.19018 -10.18958 Alpha occ. eigenvalues -- -10.17667 -10.17518 -9.46496 -7.22858 -7.21922 Alpha occ. eigenvalues -- -7.21912 -1.04518 -0.96575 -0.95945 -0.87996 Alpha occ. eigenvalues -- -0.82480 -0.76551 -0.74043 -0.71610 -0.65290 Alpha occ. eigenvalues -- -0.62576 -0.60592 -0.57185 -0.54645 -0.49646 Alpha occ. eigenvalues -- -0.49260 -0.47469 -0.46845 -0.44134 -0.43346 Alpha occ. eigenvalues -- -0.41595 -0.40883 -0.39247 -0.38736 -0.38228 Alpha occ. eigenvalues -- -0.36738 -0.34029 -0.32141 -0.31218 -0.27570 Alpha occ. eigenvalues -- -0.23966 -0.21625 -0.19276 Alpha virt. eigenvalues -- -0.01375 0.01401 0.05262 0.05974 0.08106 Alpha virt. eigenvalues -- 0.10157 0.12480 0.14319 0.14755 0.16459 Alpha virt. eigenvalues -- 0.16609 0.18316 0.19958 0.20906 0.24205 Alpha virt. eigenvalues -- 0.26313 0.27881 0.29235 0.30557 0.32610 Alpha virt. eigenvalues -- 0.34456 0.38264 0.40650 0.42724 0.43536 Alpha virt. eigenvalues -- 0.44519 0.46392 0.48810 0.51836 0.52744 Alpha virt. eigenvalues -- 0.53986 0.54897 0.56268 0.57262 0.58752 Alpha virt. eigenvalues -- 0.59866 0.60377 0.61054 0.61385 0.62152 Alpha virt. eigenvalues -- 0.62799 0.64793 0.66332 0.68585 0.69549 Alpha virt. eigenvalues -- 0.71718 0.74192 0.76036 0.76090 0.78028 Alpha virt. eigenvalues -- 0.80807 0.83024 0.85128 0.86642 0.86939 Alpha virt. eigenvalues -- 0.87359 0.88824 0.90340 0.90728 0.92376 Alpha virt. eigenvalues -- 0.93680 0.94364 0.94851 0.95476 0.95911 Alpha virt. eigenvalues -- 0.97318 0.99049 1.01263 1.03197 1.04299 Alpha virt. eigenvalues -- 1.08691 1.11322 1.11994 1.13936 1.16150 Alpha virt. eigenvalues -- 1.18945 1.20781 1.24038 1.28561 1.31539 Alpha virt. eigenvalues -- 1.34775 1.35210 1.38032 1.39743 1.40736 Alpha virt. eigenvalues -- 1.45562 1.47309 1.50491 1.53082 1.55424 Alpha virt. eigenvalues -- 1.57209 1.64657 1.65370 1.69372 1.71294 Alpha virt. eigenvalues -- 1.75817 1.77610 1.81871 1.83978 1.85787 Alpha virt. eigenvalues -- 1.86507 1.90554 1.92614 1.95517 1.95556 Alpha virt. eigenvalues -- 1.97433 2.00178 2.03750 2.05355 2.07405 Alpha virt. eigenvalues -- 2.09320 2.11581 2.16844 2.17469 2.21452 Alpha virt. eigenvalues -- 2.24013 2.26036 2.28732 2.31999 2.33490 Alpha virt. eigenvalues -- 2.34994 2.42570 2.43124 2.49056 2.50168 Alpha virt. eigenvalues -- 2.53523 2.58496 2.58966 2.63300 2.65333 Alpha virt. eigenvalues -- 2.70858 2.74044 2.78556 2.79600 2.80722 Alpha virt. eigenvalues -- 2.91376 2.94937 2.97624 3.02967 3.16510 Alpha virt. eigenvalues -- 3.36424 3.43783 3.89765 4.05731 4.07106 Alpha virt. eigenvalues -- 4.10924 4.13981 4.17902 4.19817 4.30324 Alpha virt. eigenvalues -- 4.36794 4.39510 4.52258 4.76442 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.526787 2 C -0.193151 3 C -0.128677 4 C -0.186603 5 C 0.336535 6 C -0.146707 7 C 0.352801 8 C 0.569362 9 N -0.790221 10 N -0.656155 11 O -0.511713 12 Cl -0.019774 13 H 0.193720 14 H 0.194541 15 H 0.127878 16 H 0.109847 17 H 0.138725 18 H 0.134693 19 H 0.337336 20 H 0.341100 21 H 0.323250 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010648 2 C -0.083304 3 C 0.010048 4 C -0.051910 5 C 0.336535 6 C -0.146707 7 C 0.352801 8 C 0.569362 9 N -0.111785 10 N -0.332906 11 O -0.511713 12 Cl -0.019774 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2995.2883 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3448 Y= -1.1039 Z= -1.9720 Tot= 2.6298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.086502188 RMS 0.022966510 Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01517 0.01920 0.01937 0.01942 0.01948 Eigenvalues --- 0.01955 0.01965 0.01967 0.02118 0.02141 Eigenvalues --- 0.02217 0.02538 0.02744 0.02799 0.02800 Eigenvalues --- 0.02940 0.07539 0.07871 0.15991 0.15995 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22004 0.22357 0.23438 Eigenvalues --- 0.24589 0.24989 0.24995 0.24996 0.25000 Eigenvalues --- 0.25000 0.34523 0.34566 0.34651 0.36340 Eigenvalues --- 0.39144 0.40174 0.40380 0.43553 0.43608 Eigenvalues --- 0.43740 0.43751 0.43847 0.43991 0.44275 Eigenvalues --- 0.58111 0.60919 0.61044 0.61415 0.62858 Eigenvalues --- 0.65649 0.927711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=7.508D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.371D-01. Angle between NR and scaled steps= 43.36 degrees. Angle between quadratic step and forces= 12.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05010416 RMS(Int)= 0.00055142 Iteration 2 RMS(Cart)= 0.00099676 RMS(Int)= 0.00002030 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00002029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72733 0.05222 0.00000 0.08309 0.08309 2.81042 R2 2.06386 0.00091 0.00000 0.00156 0.00156 2.06542 R3 2.06456 0.00013 0.00000 0.00022 0.00022 2.06479 R4 2.06245 0.00647 0.00000 0.01109 0.01109 2.07354 R5 2.66165 -0.01542 0.00000 -0.02316 -0.02316 2.63850 R6 2.66937 -0.00451 0.00000 -0.00698 -0.00698 2.66238 R7 1.93454 0.05216 0.00000 0.07732 0.07732 2.01186 R8 2.66442 -0.01281 0.00000 -0.01913 -0.01912 2.64530 R9 1.93338 0.05098 0.00000 0.07547 0.07547 2.00886 R10 2.67285 -0.01527 0.00000 -0.02258 -0.02258 2.65026 R11 2.66086 0.00235 0.00000 0.00393 0.00393 2.66478 R12 1.93467 0.04933 0.00000 0.07314 0.07314 2.00781 R13 2.52468 0.06927 0.00000 0.08467 0.08467 2.60935 R14 2.66912 -0.00115 0.00000 -0.00143 -0.00143 2.66769 R15 3.20552 0.03210 0.00000 0.05345 0.05345 3.25898 R16 2.48748 0.06244 0.00000 0.07213 0.07213 2.55961 R17 2.46731 0.07542 0.00000 0.08440 0.08440 2.55172 R18 2.31682 0.02005 0.00000 0.01721 0.01721 2.33402 R19 1.76824 0.08140 0.00000 0.09604 0.09604 1.86428 R20 1.76538 0.08483 0.00000 0.09966 0.09966 1.86504 R21 1.76920 0.08650 0.00000 0.10222 0.10222 1.87142 A1 1.91104 -0.00162 0.00000 -0.00462 -0.00465 1.90640 A2 1.92014 -0.00240 0.00000 -0.00630 -0.00633 1.91381 A3 1.96912 0.00812 0.00000 0.02125 0.02124 1.99036 A4 1.89323 -0.00107 0.00000 -0.00430 -0.00435 1.88888 A5 1.88566 -0.00230 0.00000 -0.00529 -0.00529 1.88036 A6 1.88285 -0.00100 0.00000 -0.00152 -0.00153 1.88132 A7 2.10920 -0.00339 0.00000 -0.00841 -0.00842 2.10078 A8 2.06725 0.00318 0.00000 0.00796 0.00796 2.07521 A9 2.10649 0.00023 0.00000 0.00052 0.00052 2.10701 A10 2.10077 0.00257 0.00000 0.00474 0.00474 2.10551 A11 2.07778 0.00118 0.00000 0.00383 0.00383 2.08161 A12 2.10454 -0.00374 0.00000 -0.00855 -0.00855 2.09599 A13 2.12416 -0.00162 0.00000 -0.00244 -0.00245 2.12171 A14 2.08580 0.00074 0.00000 0.00104 0.00105 2.08685 A15 2.07316 0.00088 0.00000 0.00140 0.00140 2.07457 A16 2.05809 0.00586 0.00000 0.01207 0.01206 2.07015 A17 2.06317 0.00222 0.00000 0.00456 0.00456 2.06773 A18 2.16179 -0.00807 0.00000 -0.01657 -0.01656 2.14523 A19 2.08665 0.00377 0.00000 0.00796 0.00796 2.09461 A20 2.06783 0.00680 0.00000 0.01386 0.01386 2.08169 A21 2.12871 -0.01058 0.00000 -0.02182 -0.02182 2.10689 A22 2.08346 -0.00700 0.00000 -0.01320 -0.01321 2.07025 A23 2.05535 0.01377 0.00000 0.02769 0.02770 2.08305 A24 2.14421 -0.00675 0.00000 -0.01444 -0.01443 2.12978 A25 2.12606 -0.02690 0.00000 -0.05518 -0.05519 2.07087 A26 2.01062 0.02497 0.00000 0.05132 0.05131 2.06193 A27 2.14598 0.00199 0.00000 0.00414 0.00413 2.15010 A28 2.09218 0.00171 0.00000 0.00430 0.00430 2.09648 A29 2.10577 0.00159 0.00000 0.00401 0.00401 2.10977 A30 2.08508 -0.00330 0.00000 -0.00832 -0.00832 2.07676 A31 2.25931 -0.00607 0.00000 -0.01328 -0.01328 2.24603 A32 2.01147 0.00156 0.00000 0.00292 0.00292 2.01439 A33 2.01126 0.00452 0.00000 0.01038 0.01038 2.02164 D1 -2.06859 -0.00049 0.00000 -0.00058 -0.00053 -2.06912 D2 1.10707 -0.00280 0.00000 -0.00978 -0.00980 1.09727 D3 2.13547 0.00328 0.00000 0.01136 0.01138 2.14685 D4 -0.97205 0.00097 0.00000 0.00216 0.00211 -0.96994 D5 0.03204 0.00079 0.00000 0.00347 0.00350 0.03554 D6 -3.07548 -0.00151 0.00000 -0.00573 -0.00577 -3.08125 D7 0.00036 0.00058 0.00000 0.00190 0.00187 0.00223 D8 3.12726 0.00085 0.00000 0.00309 0.00306 3.13033 D9 -3.11775 -0.00031 0.00000 -0.00153 -0.00156 -3.11931 D10 0.00915 -0.00004 0.00000 -0.00034 -0.00036 0.00879 D11 0.06702 -0.00187 0.00000 -0.00746 -0.00745 0.05956 D12 -3.05810 -0.00290 0.00000 -0.01148 -0.01152 -3.06961 D13 -3.09859 -0.00093 0.00000 -0.00386 -0.00387 -3.10245 D14 0.05949 -0.00195 0.00000 -0.00788 -0.00793 0.05156 D15 -0.03584 0.00097 0.00000 0.00355 0.00354 -0.03230 D16 3.10628 0.00045 0.00000 0.00169 0.00166 3.10794 D17 3.12067 0.00065 0.00000 0.00224 0.00222 3.12289 D18 -0.02040 0.00013 0.00000 0.00038 0.00035 -0.02005 D19 -0.10200 0.00219 0.00000 0.00856 0.00856 -0.09344 D20 3.02210 0.00339 0.00000 0.01306 0.01304 3.03515 D21 3.05162 0.00225 0.00000 0.00892 0.00892 3.06055 D22 -0.10746 0.00345 0.00000 0.01342 0.01341 -0.09405 D23 0.06828 -0.00115 0.00000 -0.00423 -0.00421 0.06407 D24 -3.05446 -0.00192 0.00000 -0.00741 -0.00742 -3.06189 D25 -3.08526 -0.00121 0.00000 -0.00459 -0.00458 -3.08984 D26 0.07518 -0.00199 0.00000 -0.00777 -0.00779 0.06739 D27 2.60730 0.00388 0.00000 0.01469 0.01467 2.62197 D28 -0.47985 0.00366 0.00000 0.01387 0.01385 -0.46599 D29 -0.51675 0.00264 0.00000 0.01010 0.01012 -0.50663 D30 2.67928 0.00241 0.00000 0.00929 0.00931 2.68859 D31 0.00218 -0.00069 0.00000 -0.00246 -0.00243 -0.00025 D32 3.12392 0.00035 0.00000 0.00136 0.00135 3.12526 D33 -3.13996 -0.00014 0.00000 -0.00052 -0.00052 -3.14048 D34 -0.01822 0.00090 0.00000 0.00331 0.00326 -0.01496 D35 -0.09888 0.00198 0.00000 0.00760 0.00761 -0.09127 D36 3.02352 0.00178 0.00000 0.00685 0.00686 3.03038 D37 3.06227 0.00117 0.00000 0.00427 0.00425 3.06652 D38 -0.09852 0.00097 0.00000 0.00352 0.00350 -0.09502 D39 3.00858 0.00251 0.00000 0.00942 0.00947 3.01805 D40 -0.18745 0.00266 0.00000 0.01005 0.01010 -0.17735 D41 -0.16975 0.00538 0.00000 0.02013 0.02007 -0.14967 D42 2.91741 0.00553 0.00000 0.02075 0.02070 2.93811 Item Value Threshold Converged? Maximum Force 0.086502 0.000450 NO RMS Force 0.022967 0.000300 NO Maximum Displacement 0.209476 0.001800 NO RMS Displacement 0.049944 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.803313 0.000000 3 C 6.106881 1.396232 0.000000 4 C 4.468344 2.417470 2.787351 0.000000 5 C 3.771119 1.408872 2.433767 1.402459 0.000000 6 C 6.555926 2.429193 1.399831 2.426557 2.821817 7 C 5.860523 2.817793 2.434997 1.410143 2.454764 8 C 1.487211 3.647001 4.840724 3.041136 2.461890 9 N 6.709062 4.171587 3.685284 2.386526 3.676997 10 N 2.441508 2.397167 3.678435 2.444988 1.380806 11 O 2.338787 4.175049 5.146238 2.960826 2.894222 12 Cl 8.269351 4.006040 2.700832 4.026153 4.545757 13 H 1.092976 5.531628 6.780986 4.829464 4.369877 14 H 1.092638 5.408349 6.694276 5.146230 4.450828 15 H 1.097269 4.764247 6.137839 4.892987 3.960933 16 H 4.813772 1.064628 2.125961 3.390075 2.156602 17 H 6.922698 2.128562 1.063040 3.850246 3.391049 18 H 4.189930 3.380756 3.849045 1.062487 2.136901 19 H 6.515782 4.731112 4.469628 2.570051 3.966578 20 H 7.658983 4.766343 4.020521 3.288065 4.486545 21 H 2.536196 2.548051 3.931218 3.267113 2.015222 6 7 8 9 10 6 C 0.000000 7 C 1.411680 0.000000 8 C 5.153337 4.413481 0.000000 9 N 2.419825 1.354489 5.270083 0.000000 10 N 4.200115 3.730196 1.350310 4.826557 0.000000 11 O 5.168124 4.221401 1.235113 4.824338 2.274836 12 Cl 1.724577 2.730208 6.849044 3.029441 5.922593 13 H 7.086765 6.235961 2.115906 6.935270 3.140271 14 H 7.160486 6.491641 2.121015 7.313195 3.170503 15 H 6.778773 6.257552 2.178377 7.236766 2.588419 16 H 3.383770 3.882206 3.907282 5.236050 2.628634 17 H 2.140506 3.398883 5.735786 4.553649 4.522721 18 H 3.385297 2.136326 2.834571 2.599954 2.689076 19 H 3.308765 2.036901 5.138398 0.986533 4.919675 20 H 2.634764 2.044730 6.204731 0.986935 5.708113 21 H 4.707280 4.456063 1.992332 5.635905 0.990314 11 12 13 14 15 11 O 0.000000 12 Cl 6.763355 0.000000 13 H 2.670097 8.785305 0.000000 14 H 2.630170 8.844624 1.770714 0.000000 15 H 3.271551 8.500771 1.768985 1.769332 0.000000 16 H 4.645827 4.826271 5.645524 5.361705 4.564590 17 H 6.110590 2.837047 7.656820 7.473281 6.848120 18 H 2.502580 4.864915 4.339630 4.877591 4.780590 19 H 4.558119 4.011746 6.602592 7.119197 7.140311 20 H 5.744811 2.623400 7.913482 8.236284 8.170338 21 H 3.115935 6.404341 3.316771 3.276324 2.248474 16 17 18 19 20 16 H 0.000000 17 H 2.430487 0.000000 18 H 4.273222 4.911703 0.000000 19 H 5.783419 5.405676 2.360973 0.000000 20 H 5.814810 4.730367 3.583437 1.700307 0.000000 21 H 2.386398 4.614285 3.599568 5.794112 6.482924 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.556182 -0.164655 -0.104454 2 6 0 -0.002344 -1.690900 -0.034063 3 6 0 1.384361 -1.568988 0.073865 4 6 0 -0.179063 0.699212 -0.350756 5 6 0 -0.806103 -0.547591 -0.212206 6 6 0 1.997094 -0.312019 0.009711 7 6 0 1.215991 0.844151 -0.204742 8 6 0 -3.131297 0.173086 0.155220 9 7 0 1.763765 2.081900 -0.255358 10 7 0 -2.178017 -0.703282 -0.227632 11 8 0 -2.880636 1.233559 0.736657 12 17 0 3.707603 -0.197185 0.197161 13 1 0 -4.989102 0.587541 -0.768816 14 1 0 -5.113874 -0.152354 0.835060 15 1 0 -4.705031 -1.147116 -0.569872 16 1 0 -0.441065 -2.658170 0.039057 17 1 0 1.973164 -2.442204 0.218293 18 1 0 -0.765113 1.560464 -0.559724 19 1 0 1.201518 2.863705 -0.469616 20 1 0 2.721988 2.220003 -0.063585 21 1 0 -2.501624 -1.592291 -0.520312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2251689 0.3897938 0.3393234 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 748.4088836408 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.203843951 A.U. after 13 cycles Convg = 0.8689D-08 -V/T = 2.0060 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024090603 RMS 0.007152604 Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.66D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01517 0.01919 0.01937 0.01942 0.01948 Eigenvalues --- 0.01955 0.01964 0.01967 0.02115 0.02125 Eigenvalues --- 0.02221 0.02540 0.02744 0.02799 0.02800 Eigenvalues --- 0.02941 0.07405 0.07920 0.15983 0.15992 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.21972 0.22360 0.23385 Eigenvalues --- 0.24517 0.24852 0.24994 0.24998 0.24999 Eigenvalues --- 0.25096 0.34522 0.34564 0.34665 0.35849 Eigenvalues --- 0.39228 0.40158 0.40372 0.43398 0.43589 Eigenvalues --- 0.43745 0.43811 0.43874 0.44182 0.44599 Eigenvalues --- 0.56977 0.60975 0.61231 0.62597 0.63806 Eigenvalues --- 0.65019 0.946481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.44475 -0.44475 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.09832286 RMS(Int)= 0.00423781 Iteration 2 RMS(Cart)= 0.00622241 RMS(Int)= 0.00026761 Iteration 3 RMS(Cart)= 0.00001770 RMS(Int)= 0.00026739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026739 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81042 0.01857 0.02952 0.00825 0.03777 2.84819 R2 2.06542 0.00066 0.00056 0.00129 0.00185 2.06727 R3 2.06479 0.00047 0.00008 0.00143 0.00151 2.06630 R4 2.07354 0.00062 0.00394 -0.00445 -0.00051 2.07302 R5 2.63850 -0.00563 -0.00823 -0.00255 -0.01072 2.62777 R6 2.66238 -0.00316 -0.00248 -0.00462 -0.00721 2.65517 R7 2.01186 0.01633 0.02747 0.00156 0.02903 2.04089 R8 2.64530 -0.00591 -0.00679 -0.00549 -0.01212 2.63318 R9 2.00886 0.01610 0.02681 0.00191 0.02872 2.03758 R10 2.65026 -0.00712 -0.00802 -0.00656 -0.01475 2.63551 R11 2.66478 -0.00159 0.00140 -0.00599 -0.00466 2.66013 R12 2.00781 0.01535 0.02598 0.00123 0.02722 2.03503 R13 2.60935 0.02409 0.03008 0.00642 0.03650 2.64585 R14 2.66769 -0.00074 -0.00051 -0.00120 -0.00160 2.66609 R15 3.25898 0.01720 0.01899 0.02382 0.04281 3.30179 R16 2.55961 0.01677 0.02562 -0.00371 0.02192 2.58153 R17 2.55172 0.02357 0.02998 0.00156 0.03154 2.58326 R18 2.33402 -0.00893 0.00611 -0.01860 -0.01249 2.32154 R19 1.86428 0.01908 0.03412 -0.01025 0.02387 1.88815 R20 1.86504 0.01916 0.03540 -0.01196 0.02344 1.88848 R21 1.87142 0.02047 0.03631 -0.01055 0.02576 1.89718 A1 1.90640 -0.00147 -0.00165 -0.00917 -0.01092 1.89548 A2 1.91381 -0.00183 -0.00225 -0.00873 -0.01107 1.90274 A3 1.99036 0.00221 0.00755 0.00130 0.00885 1.99921 A4 1.88888 -0.00044 -0.00155 -0.00743 -0.00918 1.87969 A5 1.88036 0.00032 -0.00188 0.00923 0.00736 1.88772 A6 1.88132 0.00116 -0.00054 0.01479 0.01425 1.89557 A7 2.10078 -0.00309 -0.00299 -0.00900 -0.01264 2.08815 A8 2.07521 0.00284 0.00283 0.01086 0.01379 2.08901 A9 2.10701 0.00026 0.00019 -0.00133 -0.00103 2.10598 A10 2.10551 0.00032 0.00168 -0.00128 0.00015 2.10566 A11 2.08161 0.00171 0.00136 0.00880 0.01025 2.09186 A12 2.09599 -0.00203 -0.00304 -0.00738 -0.01033 2.08566 A13 2.12171 -0.00183 -0.00087 -0.00544 -0.00701 2.11470 A14 2.08685 0.00092 0.00037 0.00286 0.00358 2.09042 A15 2.07457 0.00092 0.00050 0.00257 0.00341 2.07798 A16 2.07015 0.00500 0.00428 0.01672 0.02008 2.09024 A17 2.06773 0.00024 0.00162 -0.00273 -0.00090 2.06683 A18 2.14523 -0.00523 -0.00588 -0.01363 -0.01929 2.12593 A19 2.09461 0.00268 0.00283 0.00776 0.01039 2.10499 A20 2.08169 0.00240 0.00492 0.00121 0.00618 2.08787 A21 2.10689 -0.00508 -0.00775 -0.00898 -0.01668 2.09021 A22 2.07025 -0.00292 -0.00469 -0.00268 -0.00787 2.06238 A23 2.08305 0.00494 0.00984 0.00320 0.01316 2.09621 A24 2.12978 -0.00201 -0.00513 -0.00020 -0.00521 2.12457 A25 2.07087 -0.01455 -0.01961 -0.02910 -0.04936 2.02151 A26 2.06193 0.01282 0.01823 0.02464 0.04220 2.10412 A27 2.15010 0.00177 0.00147 0.00586 0.00670 2.15680 A28 2.09648 0.00101 0.00153 0.00352 0.00503 2.10151 A29 2.10977 0.00031 0.00142 -0.00127 0.00014 2.10991 A30 2.07676 -0.00133 -0.00295 -0.00239 -0.00536 2.07140 A31 2.24603 -0.00436 -0.00472 -0.01322 -0.01794 2.22808 A32 2.01439 0.00133 0.00104 0.00365 0.00469 2.01908 A33 2.02164 0.00303 0.00369 0.00944 0.01313 2.03477 D1 -2.06912 -0.00013 -0.00019 0.02590 0.02607 -2.04305 D2 1.09727 -0.00196 -0.00348 -0.03512 -0.03878 1.05850 D3 2.14685 0.00236 0.00404 0.04554 0.04976 2.19661 D4 -0.96994 0.00054 0.00075 -0.01548 -0.01508 -0.98502 D5 0.03554 0.00070 0.00124 0.03196 0.03347 0.06901 D6 -3.08125 -0.00113 -0.00205 -0.02906 -0.03138 -3.11263 D7 0.00223 0.00044 0.00066 0.01381 0.01403 0.01626 D8 3.13033 0.00071 0.00109 0.02563 0.02650 -3.12636 D9 -3.11931 -0.00034 -0.00055 -0.01595 -0.01696 -3.13627 D10 0.00879 -0.00007 -0.00013 -0.00413 -0.00449 0.00430 D11 0.05956 -0.00171 -0.00265 -0.06963 -0.07224 -0.01268 D12 -3.06961 -0.00260 -0.00409 -0.10051 -0.10479 3.10878 D13 -3.10245 -0.00089 -0.00137 -0.03918 -0.04078 3.13996 D14 0.05156 -0.00178 -0.00282 -0.07006 -0.07333 -0.02177 D15 -0.03230 0.00083 0.00126 0.03029 0.03131 -0.00100 D16 3.10794 0.00040 0.00059 0.01591 0.01643 3.12437 D17 3.12289 0.00053 0.00079 0.01824 0.01872 -3.14157 D18 -0.02005 0.00010 0.00013 0.00386 0.00385 -0.01620 D19 -0.09344 0.00202 0.00304 0.08414 0.08727 -0.00617 D20 3.03515 0.00299 0.00463 0.11657 0.12111 -3.12693 D21 3.06055 0.00205 0.00317 0.08576 0.08917 -3.13347 D22 -0.09405 0.00302 0.00476 0.11819 0.12301 0.02896 D23 0.06407 -0.00109 -0.00150 -0.04195 -0.04307 0.02099 D24 -3.06189 -0.00177 -0.00264 -0.06458 -0.06702 -3.12890 D25 -3.08984 -0.00112 -0.00163 -0.04357 -0.04496 -3.13480 D26 0.06739 -0.00179 -0.00277 -0.06620 -0.06890 -0.00151 D27 2.62197 0.00305 0.00521 0.08686 0.09179 2.71376 D28 -0.46599 0.00305 0.00492 0.08955 0.09418 -0.37182 D29 -0.50663 0.00205 0.00360 0.05434 0.05823 -0.44840 D30 2.68859 0.00204 0.00331 0.05703 0.06062 2.74921 D31 -0.00025 -0.00055 -0.00086 -0.01663 -0.01716 -0.01741 D32 3.12526 0.00021 0.00048 0.00667 0.00737 3.13263 D33 -3.14048 -0.00011 -0.00018 -0.00205 -0.00228 3.14043 D34 -0.01496 0.00065 0.00116 0.02125 0.02224 0.00728 D35 -0.09127 0.00175 0.00271 0.04959 0.05239 -0.03888 D36 3.03038 0.00147 0.00244 0.04066 0.04320 3.07358 D37 3.06652 0.00105 0.00151 0.02617 0.02759 3.09411 D38 -0.09502 0.00078 0.00124 0.01725 0.01840 -0.07662 D39 3.01805 0.00244 0.00336 0.05652 0.06028 3.07833 D40 -0.17735 0.00240 0.00359 0.05367 0.05765 -0.11971 D41 -0.14967 0.00452 0.00713 0.12106 0.12780 -0.02187 D42 2.93811 0.00448 0.00735 0.11821 0.12517 3.06327 Item Value Threshold Converged? Maximum Force 0.024091 0.000450 NO RMS Force 0.007153 0.000300 NO Maximum Displacement 0.461239 0.001800 NO RMS Displacement 0.098176 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.808659 0.000000 3 C 6.112270 1.390559 0.000000 4 C 4.473594 2.421710 2.785138 0.000000 5 C 3.789361 1.405058 2.416706 1.394652 0.000000 6 C 6.561240 2.418799 1.393418 2.418032 2.795889 7 C 5.873460 2.820606 2.435966 1.407678 2.440994 8 C 1.507200 3.683086 4.872238 3.014533 2.483505 9 N 6.749040 4.186584 3.692358 2.403500 3.682834 10 N 2.436261 2.409799 3.683046 2.442081 1.400123 11 O 2.379831 4.229641 5.202722 2.882007 2.903178 12 Cl 8.302566 4.020999 2.720571 4.032868 4.543037 13 H 1.093953 5.520807 6.767461 4.862932 4.391098 14 H 1.093438 5.447895 6.740100 5.119606 4.470468 15 H 1.096997 4.730987 6.099526 4.901535 3.963897 16 H 4.804759 1.079990 2.141911 3.404541 2.165263 17 H 6.948577 2.142199 1.078239 3.863346 3.394926 18 H 4.178389 3.397356 3.862028 1.076891 2.143897 19 H 6.561917 4.764234 4.493646 2.602651 3.990876 20 H 7.720627 4.783549 4.027116 3.314454 4.499464 21 H 2.518504 2.555827 3.927185 3.288084 2.046150 6 7 8 9 10 6 C 0.000000 7 C 1.410836 0.000000 8 C 5.166431 4.409131 0.000000 9 N 2.425657 1.366088 5.278696 0.000000 10 N 4.195393 3.730744 1.367002 4.845571 0.000000 11 O 5.194087 4.195037 1.228505 4.797577 2.288104 12 Cl 1.747233 2.736865 6.890213 3.017485 5.942387 13 H 7.085887 6.263990 2.126114 7.000822 3.124161 14 H 7.189119 6.494644 2.131051 7.330663 3.181140 15 H 6.749332 6.256984 2.201998 7.268741 2.570100 16 H 3.393232 3.900548 3.950422 5.266539 2.639712 17 H 2.140997 3.408527 5.797303 4.562695 4.549244 18 H 3.393728 2.147991 2.752551 2.626966 2.679685 19 H 3.328681 2.060648 5.135847 0.999164 4.949204 20 H 2.644493 2.065572 6.241933 0.999339 5.740809 21 H 4.699035 4.466823 2.026057 5.665233 1.003947 11 12 13 14 15 11 O 0.000000 12 Cl 6.822768 0.000000 13 H 2.696842 8.805411 0.000000 14 H 2.677548 8.911924 1.766248 0.000000 15 H 3.304598 8.493135 1.774295 1.778908 0.000000 16 H 4.721441 4.862340 5.609423 5.404963 4.502976 17 H 6.207298 2.847920 7.653067 7.556212 6.820023 18 H 2.281419 4.883971 4.386222 4.788404 4.804475 19 H 4.483506 4.012722 6.689855 7.115737 7.197140 20 H 5.768195 2.594599 7.994305 8.290720 8.211344 21 H 3.148708 6.417136 3.269584 3.297749 2.206122 16 17 18 19 20 16 H 0.000000 17 H 2.462261 0.000000 18 H 4.295915 4.940237 0.000000 19 H 5.830513 5.434186 2.397355 0.000000 20 H 5.848328 4.730652 3.622909 1.719152 0.000000 21 H 2.379481 4.625775 3.631062 5.843595 6.517415 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.568618 -0.227165 -0.147795 2 6 0 0.003856 -1.703022 0.045920 3 6 0 1.387949 -1.576984 0.091245 4 6 0 -0.192171 0.699036 -0.191499 5 6 0 -0.793814 -0.556150 -0.104396 6 6 0 1.990059 -0.323101 0.008457 7 6 0 1.206543 0.842647 -0.124175 8 6 0 -3.148571 0.200023 0.121702 9 7 0 1.772173 2.084003 -0.196936 10 7 0 -2.182288 -0.716301 -0.187073 11 8 0 -2.905599 1.325157 0.550960 12 17 0 3.730353 -0.193278 0.094166 13 1 0 -4.995470 0.437776 -0.904356 14 1 0 -5.155732 -0.109910 0.767166 15 1 0 -4.674419 -1.260125 -0.501636 16 1 0 -0.446751 -2.681986 0.116362 17 1 0 2.003954 -2.456143 0.192333 18 1 0 -0.803740 1.578858 -0.299156 19 1 0 1.201183 2.892843 -0.331386 20 1 0 2.758626 2.205227 -0.092556 21 1 0 -2.499460 -1.627695 -0.463969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2400416 0.3885924 0.3353809 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 746.5143270438 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.212552741 A.U. after 14 cycles Convg = 0.4476D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011102919 RMS 0.002651801 Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01515 0.01866 0.01939 0.01942 0.01947 Eigenvalues --- 0.01959 0.01963 0.01972 0.02103 0.02207 Eigenvalues --- 0.02329 0.02350 0.02739 0.02773 0.02803 Eigenvalues --- 0.02879 0.07353 0.08032 0.15886 0.15992 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16065 0.22063 0.22401 0.23311 Eigenvalues --- 0.23958 0.24674 0.24985 0.24997 0.25040 Eigenvalues --- 0.26492 0.34046 0.34531 0.34573 0.34874 Eigenvalues --- 0.38749 0.40195 0.40406 0.43527 0.43642 Eigenvalues --- 0.43684 0.43790 0.43862 0.44349 0.44664 Eigenvalues --- 0.54570 0.60987 0.61237 0.62469 0.62817 Eigenvalues --- 0.65158 0.947021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.910 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.42483 -0.42483 Cosine: 0.910 > 0.500 Length: 1.099 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.09561400 RMS(Int)= 0.00477556 Iteration 2 RMS(Cart)= 0.00711832 RMS(Int)= 0.00018991 Iteration 3 RMS(Cart)= 0.00004844 RMS(Int)= 0.00018848 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018848 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84819 0.00770 0.01605 0.01399 0.03003 2.87823 R2 2.06727 0.00036 0.00078 0.00097 0.00176 2.06903 R3 2.06630 0.00034 0.00064 0.00107 0.00172 2.06802 R4 2.07302 -0.00078 -0.00022 -0.00407 -0.00429 2.06873 R5 2.62777 -0.00029 -0.00455 0.00265 -0.00189 2.62588 R6 2.65517 -0.00051 -0.00306 0.00035 -0.00275 2.65243 R7 2.04089 0.00472 0.01233 0.00425 0.01658 2.05746 R8 2.63318 -0.00214 -0.00515 -0.00345 -0.00855 2.62463 R9 2.03758 0.00485 0.01220 0.00484 0.01704 2.05462 R10 2.63551 0.00038 -0.00627 0.00604 -0.00029 2.63522 R11 2.66013 0.00048 -0.00198 0.00239 0.00039 2.66052 R12 2.03503 0.00343 0.01156 0.00071 0.01227 2.04730 R13 2.64585 0.01110 0.01551 0.01568 0.03119 2.67704 R14 2.66609 0.00002 -0.00068 0.00040 -0.00024 2.66586 R15 3.30179 0.00749 0.01819 0.01626 0.03445 3.33624 R16 2.58153 0.00411 0.00931 0.00165 0.01096 2.59249 R17 2.58326 0.00979 0.01340 0.01126 0.02466 2.60792 R18 2.32154 -0.00540 -0.00530 -0.00626 -0.01156 2.30998 R19 1.88815 0.00648 0.01014 0.00585 0.01599 1.90413 R20 1.88848 0.00657 0.00996 0.00591 0.01587 1.90434 R21 1.89718 0.00608 0.01094 0.00426 0.01520 1.91239 A1 1.89548 -0.00033 -0.00464 -0.00033 -0.00501 1.89047 A2 1.90274 0.00010 -0.00470 0.00351 -0.00124 1.90149 A3 1.99921 -0.00018 0.00376 -0.00621 -0.00244 1.99677 A4 1.87969 -0.00054 -0.00390 -0.00510 -0.00911 1.87058 A5 1.88772 0.00060 0.00313 0.00672 0.00985 1.89757 A6 1.89557 0.00032 0.00605 0.00132 0.00737 1.90294 A7 2.08815 -0.00047 -0.00537 0.00103 -0.00464 2.08350 A8 2.08901 0.00079 0.00586 0.00228 0.00814 2.09714 A9 2.10598 -0.00031 -0.00044 -0.00302 -0.00346 2.10252 A10 2.10566 -0.00018 0.00007 -0.00240 -0.00245 2.10322 A11 2.09186 0.00087 0.00436 0.00482 0.00921 2.10107 A12 2.08566 -0.00069 -0.00439 -0.00243 -0.00678 2.07888 A13 2.11470 -0.00092 -0.00298 -0.00298 -0.00631 2.10838 A14 2.09042 0.00003 0.00152 -0.00241 -0.00088 2.08955 A15 2.07798 0.00088 0.00145 0.00508 0.00656 2.08454 A16 2.09024 0.00094 0.00853 0.00081 0.00896 2.09919 A17 2.06683 -0.00352 -0.00038 -0.02096 -0.02131 2.04553 A18 2.12593 0.00257 -0.00820 0.02013 0.01197 2.13790 A19 2.10499 0.00137 0.00441 0.00437 0.00868 2.11367 A20 2.08787 -0.00012 0.00263 -0.00342 -0.00078 2.08710 A21 2.09021 -0.00124 -0.00709 -0.00073 -0.00781 2.08240 A22 2.06238 -0.00073 -0.00334 -0.00051 -0.00405 2.05833 A23 2.09621 0.00090 0.00559 -0.00114 0.00449 2.10070 A24 2.12457 -0.00017 -0.00221 0.00174 -0.00044 2.12413 A25 2.02151 -0.00468 -0.02097 -0.00878 -0.03065 1.99086 A26 2.10412 0.00252 0.01793 0.00035 0.01738 2.12150 A27 2.15680 0.00220 0.00285 0.01182 0.01376 2.17056 A28 2.10151 0.00003 0.00214 -0.00176 0.00029 2.10181 A29 2.10991 0.00014 0.00006 0.00026 0.00023 2.11015 A30 2.07140 -0.00018 -0.00228 0.00099 -0.00138 2.07002 A31 2.22808 0.00347 -0.00762 0.02781 0.02013 2.24822 A32 2.01908 -0.00235 0.00199 -0.01818 -0.01624 2.00285 A33 2.03477 -0.00113 0.00558 -0.01049 -0.00497 2.02980 D1 -2.04305 -0.00075 0.01107 -0.04017 -0.02894 -2.07199 D2 1.05850 0.00017 -0.01647 0.05086 0.03433 1.09283 D3 2.19661 0.00002 0.02114 -0.03584 -0.01465 2.18196 D4 -0.98502 0.00094 -0.00641 0.05519 0.04863 -0.93640 D5 0.06901 -0.00035 0.01422 -0.03591 -0.02159 0.04742 D6 -3.11263 0.00057 -0.01333 0.05512 0.04168 -3.07094 D7 0.01626 -0.00015 0.00596 -0.01641 -0.01061 0.00564 D8 -3.12636 -0.00023 0.01126 -0.02660 -0.01545 3.14137 D9 -3.13627 0.00010 -0.00720 0.01347 0.00617 -3.13010 D10 0.00430 0.00002 -0.00191 0.00328 0.00133 0.00563 D11 -0.01268 0.00010 -0.03069 0.03405 0.00336 -0.00932 D12 3.10878 -0.00008 -0.04452 0.03284 -0.01166 3.09712 D13 3.13996 -0.00016 -0.01732 0.00385 -0.01355 3.12641 D14 -0.02177 -0.00035 -0.03115 0.00264 -0.02857 -0.05034 D15 -0.00100 0.00005 0.01330 -0.00740 0.00581 0.00482 D16 3.12437 0.00019 0.00698 0.00850 0.01549 3.13986 D17 -3.14157 0.00014 0.00795 0.00275 0.01058 -3.13099 D18 -0.01620 0.00027 0.00163 0.01865 0.02026 0.00406 D19 -0.00617 0.00005 0.03707 -0.02835 0.00876 0.00259 D20 -3.12693 0.00031 0.05145 -0.02660 0.02499 -3.10194 D21 -3.13347 0.00040 0.03788 -0.00257 0.03534 -3.09813 D22 0.02896 0.00067 0.05226 -0.00082 0.05157 0.08053 D23 0.02099 -0.00015 -0.01830 0.00468 -0.01339 0.00760 D24 -3.12890 -0.00013 -0.02847 0.01650 -0.01183 -3.14073 D25 -3.13480 -0.00051 -0.01910 -0.02097 -0.03995 3.10843 D26 -0.00151 -0.00049 -0.02927 -0.00916 -0.03839 -0.03990 D27 2.71376 0.00160 0.03899 0.05337 0.09224 2.80600 D28 -0.37182 0.00194 0.04001 0.07313 0.11296 -0.25886 D29 -0.44840 0.00139 0.02474 0.05189 0.07682 -0.37158 D30 2.74921 0.00174 0.02575 0.07165 0.09753 2.84674 D31 -0.01741 0.00009 -0.00729 0.01322 0.00607 -0.01134 D32 3.13263 0.00006 0.00313 0.00122 0.00446 3.13709 D33 3.14043 -0.00006 -0.00097 -0.00268 -0.00364 3.13678 D34 0.00728 -0.00008 0.00945 -0.01468 -0.00526 0.00202 D35 -0.03888 0.00090 0.02226 0.02500 0.04730 0.00842 D36 3.07358 0.00044 0.01835 0.00448 0.02288 3.09646 D37 3.09411 0.00092 0.01172 0.03724 0.04891 -3.14017 D38 -0.07662 0.00046 0.00782 0.01672 0.02449 -0.05213 D39 3.07833 0.00219 0.02561 0.09472 0.12049 -3.08436 D40 -0.11971 0.00180 0.02449 0.07461 0.09921 -0.02050 D41 -0.02187 0.00123 0.05429 0.00094 0.05512 0.03325 D42 3.06327 0.00085 0.05317 -0.01917 0.03384 3.09711 Item Value Threshold Converged? Maximum Force 0.011103 0.000450 NO RMS Force 0.002652 0.000300 NO Maximum Displacement 0.374522 0.001800 NO RMS Displacement 0.094558 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.786361 0.000000 3 C 6.104637 1.389557 0.000000 4 C 4.548547 2.426583 2.788304 0.000000 5 C 3.816355 1.403604 2.411318 1.394500 0.000000 6 C 6.587127 2.412314 1.388895 2.415168 2.783244 7 C 5.943054 2.823061 2.437932 1.407886 2.436688 8 C 1.523093 3.714166 4.910928 3.060752 2.522328 9 N 6.857006 4.194926 3.697339 2.411793 3.687564 10 N 2.436967 2.407220 3.683771 2.464528 1.416627 11 O 2.400536 4.303996 5.293682 2.940039 2.959676 12 Cl 8.349602 4.032725 2.732557 4.044526 4.548682 13 H 1.094883 5.519071 6.796705 5.018178 4.458134 14 H 1.094347 5.429541 6.725462 5.142428 4.476152 15 H 1.094727 4.649381 6.027919 4.948385 3.956387 16 H 4.732993 1.088763 2.153222 3.414623 2.169139 17 H 6.934167 2.154353 1.087256 3.875462 3.402426 18 H 4.285716 3.405744 3.871226 1.083384 2.148588 19 H 6.696464 4.781313 4.507768 2.616756 4.004156 20 H 7.831659 4.794491 4.032701 3.329806 4.508971 21 H 2.496927 2.518948 3.895694 3.316938 2.057076 6 7 8 9 10 6 C 0.000000 7 C 1.410711 0.000000 8 C 5.208442 4.460805 0.000000 9 N 2.430294 1.371887 5.343302 0.000000 10 N 4.198184 3.748547 1.380054 4.875981 0.000000 11 O 5.284896 4.278865 1.222386 4.886951 2.302864 12 Cl 1.765463 2.746926 6.953569 3.019043 5.963218 13 H 7.176611 6.419248 2.136984 7.217118 3.135538 14 H 7.186842 6.516777 2.144722 7.377906 3.180506 15 H 6.719496 6.285837 2.212730 7.340608 2.552418 16 H 3.398369 3.911765 3.963728 5.283620 2.623521 17 H 2.140206 3.414760 5.845546 4.567910 4.559406 18 H 3.400039 2.157553 2.787597 2.644997 2.705942 19 H 3.341244 2.073026 5.200233 1.007624 4.989346 20 H 2.652647 2.077895 6.318062 1.007735 5.776022 21 H 4.681910 4.480401 2.041131 5.697393 1.011991 11 12 13 14 15 11 O 0.000000 12 Cl 6.940465 0.000000 13 H 2.730129 8.922974 0.000000 14 H 2.686845 8.930434 1.761831 0.000000 15 H 3.315014 8.478125 1.779514 1.782498 0.000000 16 H 4.782164 4.885688 5.533261 5.359721 4.358801 17 H 6.312782 2.850175 7.664947 7.544038 6.732899 18 H 2.287538 4.903612 4.603262 4.815524 4.900193 19 H 4.549760 4.022791 6.951011 7.172524 7.308714 20 H 5.880318 2.586878 8.212510 8.346728 8.278060 21 H 3.164278 6.414595 3.239695 3.293481 2.161724 16 17 18 19 20 16 H 0.000000 17 H 2.486439 0.000000 18 H 4.306473 4.958329 0.000000 19 H 5.855149 5.450345 2.417485 0.000000 20 H 5.868580 4.731195 3.649297 1.732943 0.000000 21 H 2.308524 4.596441 3.680715 5.897299 6.547395 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.594252 -0.328542 -0.065936 2 6 0 -0.005274 -1.685256 0.033388 3 6 0 1.379482 -1.577942 0.075852 4 6 0 -0.171079 0.729584 -0.137972 5 6 0 -0.782840 -0.522218 -0.079915 6 6 0 1.992390 -0.333141 0.013864 7 6 0 1.230742 0.849962 -0.087464 8 6 0 -3.184820 0.234291 0.062647 9 7 0 1.823066 2.086085 -0.144262 10 7 0 -2.186470 -0.688418 -0.174954 11 8 0 -2.987356 1.399279 0.375762 12 17 0 3.753560 -0.224943 0.072442 13 1 0 -5.109080 0.212477 -0.866572 14 1 0 -5.141496 -0.131511 0.861048 15 1 0 -4.635098 -1.400637 -0.283585 16 1 0 -0.480191 -2.663154 0.093172 17 1 0 1.997584 -2.468096 0.163610 18 1 0 -0.780910 1.623817 -0.184602 19 1 0 1.260223 2.918833 -0.215288 20 1 0 2.823211 2.184646 -0.069934 21 1 0 -2.488172 -1.630666 -0.387723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2396172 0.3828567 0.3293449 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 742.9167336867 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.214340445 A.U. after 13 cycles Convg = 0.8143D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002985470 RMS 0.000922178 Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.50D-01 RLast= 3.12D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01508 0.01572 0.01938 0.01943 0.01946 Eigenvalues --- 0.01959 0.01965 0.01982 0.02056 0.02136 Eigenvalues --- 0.02232 0.02515 0.02769 0.02799 0.02810 Eigenvalues --- 0.02941 0.07362 0.08095 0.15813 0.15985 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16056 0.16126 0.22369 0.22861 0.23265 Eigenvalues --- 0.24292 0.24872 0.24999 0.25029 0.25600 Eigenvalues --- 0.27579 0.34082 0.34535 0.34584 0.34858 Eigenvalues --- 0.38680 0.40251 0.40433 0.43610 0.43651 Eigenvalues --- 0.43775 0.43846 0.44009 0.44332 0.45096 Eigenvalues --- 0.57287 0.60982 0.61252 0.62485 0.64099 Eigenvalues --- 0.65275 0.946151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.802 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.94891 0.05109 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.05175437 RMS(Int)= 0.00184360 Iteration 2 RMS(Cart)= 0.00216938 RMS(Int)= 0.00009107 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00009106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87823 0.00041 -0.00153 0.00867 0.00714 2.88537 R2 2.06903 0.00017 -0.00009 0.00090 0.00081 2.06984 R3 2.06802 -0.00038 -0.00009 -0.00062 -0.00071 2.06731 R4 2.06873 -0.00016 0.00022 -0.00156 -0.00134 2.06740 R5 2.62588 0.00068 0.00010 0.00129 0.00139 2.62727 R6 2.65243 0.00063 0.00014 0.00085 0.00099 2.65342 R7 2.05746 -0.00141 -0.00085 0.00100 0.00015 2.05761 R8 2.62463 0.00085 0.00044 -0.00017 0.00026 2.62489 R9 2.05462 -0.00145 -0.00087 0.00106 0.00019 2.05480 R10 2.63522 -0.00029 0.00001 -0.00032 -0.00030 2.63492 R11 2.66052 0.00030 -0.00002 0.00089 0.00087 2.66139 R12 2.04730 -0.00075 -0.00063 0.00126 0.00063 2.04793 R13 2.67704 -0.00299 -0.00159 0.00292 0.00133 2.67836 R14 2.66586 -0.00017 0.00001 -0.00039 -0.00038 2.66548 R15 3.33624 0.00038 -0.00176 0.00956 0.00780 3.34404 R16 2.59249 -0.00216 -0.00056 -0.00076 -0.00132 2.59117 R17 2.60792 -0.00181 -0.00126 0.00344 0.00218 2.61011 R18 2.30998 -0.00030 0.00059 -0.00307 -0.00248 2.30750 R19 1.90413 -0.00138 -0.00082 0.00183 0.00101 1.90515 R20 1.90434 -0.00133 -0.00081 0.00192 0.00110 1.90545 R21 1.91239 -0.00172 -0.00078 0.00102 0.00025 1.91263 A1 1.89047 0.00134 0.00026 0.00809 0.00835 1.89882 A2 1.90149 -0.00119 0.00006 -0.00817 -0.00811 1.89338 A3 1.99677 -0.00010 0.00012 -0.00136 -0.00125 1.99552 A4 1.87058 0.00005 0.00047 -0.00158 -0.00110 1.86948 A5 1.89757 -0.00038 -0.00050 0.00198 0.00147 1.89904 A6 1.90294 0.00030 -0.00038 0.00106 0.00067 1.90361 A7 2.08350 -0.00029 0.00024 -0.00189 -0.00165 2.08186 A8 2.09714 -0.00006 -0.00042 0.00114 0.00071 2.09786 A9 2.10252 0.00035 0.00018 0.00072 0.00089 2.10341 A10 2.10322 -0.00048 0.00012 -0.00230 -0.00217 2.10105 A11 2.10107 0.00006 -0.00047 0.00212 0.00164 2.10272 A12 2.07888 0.00041 0.00035 0.00017 0.00051 2.07939 A13 2.10838 -0.00016 0.00032 -0.00248 -0.00214 2.10624 A14 2.08955 -0.00061 0.00004 -0.00393 -0.00388 2.08567 A15 2.08454 0.00077 -0.00034 0.00641 0.00608 2.09062 A16 2.09919 0.00052 -0.00046 0.00399 0.00351 2.10270 A17 2.04553 0.00154 0.00109 0.00002 0.00107 2.04660 A18 2.13790 -0.00204 -0.00061 -0.00353 -0.00418 2.13372 A19 2.11367 0.00043 -0.00044 0.00393 0.00349 2.11716 A20 2.08710 -0.00050 0.00004 -0.00227 -0.00223 2.08487 A21 2.08240 0.00007 0.00040 -0.00165 -0.00125 2.08115 A22 2.05833 -0.00002 0.00021 -0.00122 -0.00102 2.05731 A23 2.10070 -0.00031 -0.00023 -0.00001 -0.00024 2.10047 A24 2.12413 0.00033 0.00002 0.00122 0.00124 2.12538 A25 1.99086 0.00223 0.00157 0.00125 0.00235 1.99321 A26 2.12150 0.00038 -0.00089 0.00563 0.00426 2.12577 A27 2.17056 -0.00257 -0.00070 -0.00571 -0.00688 2.16368 A28 2.10181 -0.00011 -0.00001 -0.00095 -0.00105 2.10076 A29 2.11015 -0.00011 -0.00001 -0.00076 -0.00085 2.10930 A30 2.07002 0.00020 0.00007 0.00057 0.00056 2.07058 A31 2.24822 -0.00244 -0.00103 -0.00412 -0.00515 2.24307 A32 2.00285 0.00100 0.00083 -0.00073 0.00010 2.00294 A33 2.02980 0.00145 0.00025 0.00502 0.00527 2.03507 D1 -2.07199 0.00064 0.00148 0.02231 0.02386 -2.04814 D2 1.09283 -0.00095 -0.00175 -0.03086 -0.03271 1.06012 D3 2.18196 0.00049 0.00075 0.02417 0.02502 2.20698 D4 -0.93640 -0.00110 -0.00248 -0.02900 -0.03155 -0.96795 D5 0.04742 0.00107 0.00110 0.02989 0.03107 0.07849 D6 -3.07094 -0.00052 -0.00213 -0.02328 -0.02549 -3.09644 D7 0.00564 0.00004 0.00054 -0.00136 -0.00081 0.00483 D8 3.14137 0.00002 0.00079 -0.00416 -0.00337 3.13801 D9 -3.13010 0.00005 -0.00032 0.00516 0.00486 -3.12524 D10 0.00563 0.00003 -0.00007 0.00237 0.00230 0.00793 D11 -0.00932 0.00005 -0.00017 0.00565 0.00547 -0.00385 D12 3.09712 0.00042 0.00060 0.02067 0.02129 3.11842 D13 3.12641 0.00004 0.00069 -0.00090 -0.00022 3.12619 D14 -0.05034 0.00041 0.00146 0.01412 0.01560 -0.03473 D15 0.00482 -0.00006 -0.00030 -0.00248 -0.00278 0.00203 D16 3.13986 -0.00006 -0.00079 0.00124 0.00044 3.14031 D17 -3.13099 -0.00005 -0.00054 0.00027 -0.00026 -3.13125 D18 0.00406 -0.00004 -0.00103 0.00399 0.00296 0.00702 D19 0.00259 -0.00012 -0.00045 -0.00617 -0.00661 -0.00402 D20 -3.10194 -0.00059 -0.00128 -0.02209 -0.02336 -3.12530 D21 -3.09813 -0.00029 -0.00181 -0.00653 -0.00833 -3.10646 D22 0.08053 -0.00076 -0.00263 -0.02245 -0.02507 0.05545 D23 0.00760 0.00010 0.00068 0.00231 0.00299 0.01059 D24 -3.14073 0.00006 0.00060 0.00110 0.00170 -3.13903 D25 3.10843 0.00024 0.00204 0.00243 0.00448 3.11291 D26 -0.03990 0.00020 0.00196 0.00122 0.00319 -0.03671 D27 2.80600 0.00132 -0.00471 0.07263 0.06794 2.87394 D28 -0.25886 0.00107 -0.00577 0.06974 0.06400 -0.19486 D29 -0.37158 0.00176 -0.00392 0.08817 0.08423 -0.28736 D30 2.84674 0.00151 -0.00498 0.08528 0.08028 2.92703 D31 -0.01134 -0.00001 -0.00031 0.00199 0.00168 -0.00966 D32 3.13709 0.00003 -0.00023 0.00322 0.00299 3.14008 D33 3.13678 -0.00001 0.00019 -0.00172 -0.00154 3.13525 D34 0.00202 0.00003 0.00027 -0.00049 -0.00022 0.00180 D35 0.00842 0.00055 -0.00242 0.03164 0.02922 0.03764 D36 3.09646 0.00000 -0.00117 0.00631 0.00514 3.10160 D37 -3.14017 0.00051 -0.00250 0.03037 0.02787 -3.11230 D38 -0.05213 -0.00004 -0.00125 0.00504 0.00379 -0.04834 D39 -3.08436 -0.00067 -0.00616 0.00067 -0.00536 -3.08972 D40 -0.02050 -0.00044 -0.00507 0.00338 -0.00156 -0.02206 D41 0.03325 0.00101 -0.00282 0.05573 0.05278 0.08603 D42 3.09711 0.00125 -0.00173 0.05844 0.05659 -3.12949 Item Value Threshold Converged? Maximum Force 0.002985 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.288388 0.001800 NO RMS Displacement 0.051795 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.801582 0.000000 3 C 6.116437 1.390293 0.000000 4 C 4.538000 2.429341 2.791328 0.000000 5 C 3.821642 1.404130 2.411245 1.394340 0.000000 6 C 6.586021 2.411576 1.389033 2.414653 2.779693 7 C 5.934222 2.825056 2.440272 1.408348 2.435466 8 C 1.526870 3.722589 4.913883 3.040439 2.520880 9 N 6.840339 4.196228 3.698801 2.411430 3.686025 10 N 2.442999 2.409054 3.685620 2.462171 1.417329 11 O 2.405653 4.311226 5.290332 2.890990 2.949138 12 Cl 8.351860 4.035388 2.734633 4.047647 4.549258 13 H 1.095311 5.514802 6.794215 5.022836 4.459914 14 H 1.093972 5.465733 6.750953 5.108956 4.482769 15 H 1.094019 4.663475 6.042286 4.948278 3.964269 16 H 4.757699 1.088843 2.154385 3.417036 2.170219 17 H 6.952135 2.156093 1.087356 3.878563 3.403355 18 H 4.258556 3.406732 3.874656 1.083718 2.146346 19 H 6.672020 4.782400 4.509233 2.615594 4.002510 20 H 7.816857 4.795301 4.033207 3.329891 4.507296 21 H 2.508365 2.514735 3.896561 3.322192 2.057866 6 7 8 9 10 6 C 0.000000 7 C 1.410510 0.000000 8 C 5.197757 4.442485 0.000000 9 N 2.430353 1.371189 5.317855 0.000000 10 N 4.195925 3.746984 1.381209 4.873453 0.000000 11 O 5.257642 4.233287 1.221077 4.825247 2.298593 12 Cl 1.769589 2.749462 6.945736 3.020778 5.965186 13 H 7.175305 6.423730 2.146775 7.224492 3.137749 14 H 7.180488 6.485519 2.141772 7.323948 3.189050 15 H 6.726268 6.288424 2.214694 7.339103 2.558997 16 H 3.398341 3.913810 3.981782 5.284972 2.626311 17 H 2.140726 3.416631 5.853733 4.568692 4.563044 18 H 3.402320 2.161977 2.750830 2.650873 2.697127 19 H 3.341090 2.072231 5.167583 1.008161 4.985778 20 H 2.652569 2.077258 6.294914 1.008319 5.773788 21 H 4.684336 4.486749 2.045499 5.705059 1.012122 11 12 13 14 15 11 O 0.000000 12 Cl 6.914107 0.000000 13 H 2.732512 8.925839 0.000000 14 H 2.695971 8.925341 1.761159 0.000000 15 H 3.317789 8.489773 1.780221 1.782041 0.000000 16 H 4.806090 4.888920 5.524992 5.423517 4.377339 17 H 6.317858 2.850658 7.661561 7.585005 6.751999 18 H 2.203323 4.910515 4.606424 4.748201 4.886761 19 H 4.471292 4.024814 6.962717 7.095668 7.302362 20 H 5.824708 2.586656 8.219624 8.297030 8.277708 21 H 3.164027 6.422016 3.240653 3.314178 2.175704 16 17 18 19 20 16 H 0.000000 17 H 2.489485 0.000000 18 H 4.306145 4.961866 0.000000 19 H 5.856031 5.451236 2.422485 0.000000 20 H 5.869555 4.730622 3.655873 1.734195 0.000000 21 H 2.297167 4.597518 3.680901 5.905880 6.554590 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.596982 -0.322276 -0.019247 2 6 0 0.002705 -1.699606 0.012943 3 6 0 1.387614 -1.583423 0.050943 4 6 0 -0.181183 0.719425 -0.114229 5 6 0 -0.781817 -0.538224 -0.072480 6 6 0 1.988964 -0.331955 0.010709 7 6 0 1.220454 0.848272 -0.066720 8 6 0 -3.177574 0.234598 0.061421 9 7 0 1.803854 2.088564 -0.105203 10 7 0 -2.187475 -0.707646 -0.137619 11 8 0 -2.961858 1.421589 0.249959 12 17 0 3.753757 -0.212494 0.062469 13 1 0 -5.117046 0.156925 -0.855671 14 1 0 -5.131170 -0.043889 0.893945 15 1 0 -4.648871 -1.407580 -0.146923 16 1 0 -0.466046 -2.681256 0.060007 17 1 0 2.013702 -2.469728 0.120372 18 1 0 -0.802524 1.606725 -0.147067 19 1 0 1.233490 2.919334 -0.135096 20 1 0 2.804579 2.191654 -0.037154 21 1 0 -2.492868 -1.659783 -0.294341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2370089 0.3845051 0.3296586 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.2219630633 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.214812211 A.U. after 12 cycles Convg = 0.9446D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002619515 RMS 0.000781437 Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.94D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00846 0.01518 0.01939 0.01945 0.01946 Eigenvalues --- 0.01961 0.01966 0.01978 0.02038 0.02122 Eigenvalues --- 0.02241 0.02724 0.02781 0.02805 0.02852 Eigenvalues --- 0.03427 0.07376 0.08110 0.15921 0.15986 Eigenvalues --- 0.15999 0.16000 0.16000 0.16013 0.16021 Eigenvalues --- 0.16065 0.16231 0.22375 0.22896 0.23567 Eigenvalues --- 0.24475 0.24960 0.25000 0.25065 0.25483 Eigenvalues --- 0.30581 0.34530 0.34582 0.34738 0.35906 Eigenvalues --- 0.39530 0.40430 0.40723 0.43610 0.43650 Eigenvalues --- 0.43783 0.43855 0.44031 0.44369 0.46023 Eigenvalues --- 0.57828 0.60991 0.61254 0.62583 0.64896 Eigenvalues --- 0.66670 0.951801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.30671 -0.08588 -0.32538 0.08106 0.02348 Cosine: 0.921 > 0.670 Length: 1.273 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.05387610 RMS(Int)= 0.00187877 Iteration 2 RMS(Cart)= 0.00228403 RMS(Int)= 0.00007380 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00007378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007378 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88537 -0.00187 0.00292 -0.00108 0.00185 2.88721 R2 2.06984 -0.00038 0.00041 -0.00115 -0.00075 2.06909 R3 2.06731 0.00010 -0.00000 0.00006 0.00005 2.06736 R4 2.06740 0.00022 -0.00156 0.00160 0.00004 2.06744 R5 2.62727 -0.00005 0.00167 -0.00169 -0.00004 2.62724 R6 2.65342 0.00044 0.00062 0.00090 0.00153 2.65495 R7 2.05761 -0.00144 -0.00114 -0.00030 -0.00144 2.05617 R8 2.62489 0.00040 -0.00009 0.00042 0.00030 2.62519 R9 2.05480 -0.00159 -0.00095 -0.00090 -0.00186 2.05295 R10 2.63492 0.00058 0.00192 -0.00106 0.00088 2.63581 R11 2.66139 0.00024 0.00075 0.00042 0.00119 2.66258 R12 2.04793 -0.00153 -0.00166 -0.00007 -0.00173 2.04620 R13 2.67836 -0.00262 0.00149 -0.00325 -0.00176 2.67660 R14 2.66548 -0.00055 0.00003 -0.00195 -0.00193 2.66355 R15 3.34404 -0.00093 0.00427 0.00058 0.00485 3.34889 R16 2.59117 -0.00169 -0.00197 -0.00047 -0.00244 2.58873 R17 2.61011 -0.00198 0.00084 -0.00073 0.00010 2.61021 R18 2.30750 0.00188 -0.00241 0.00287 0.00045 2.30796 R19 1.90515 -0.00184 -0.00091 -0.00001 -0.00092 1.90423 R20 1.90545 -0.00182 -0.00095 0.00018 -0.00077 1.90468 R21 1.91263 -0.00179 -0.00166 0.00048 -0.00119 1.91145 A1 1.89882 -0.00039 0.00270 -0.00133 0.00140 1.90022 A2 1.89338 0.00028 -0.00146 -0.00154 -0.00299 1.89040 A3 1.99552 -0.00015 -0.00235 0.00103 -0.00133 1.99419 A4 1.86948 0.00027 -0.00129 0.00298 0.00174 1.87122 A5 1.89904 0.00022 0.00198 0.00051 0.00249 1.90153 A6 1.90361 -0.00020 0.00038 -0.00149 -0.00112 1.90249 A7 2.08186 0.00037 -0.00001 0.00037 0.00040 2.08226 A8 2.09786 -0.00044 0.00039 -0.00196 -0.00163 2.09622 A9 2.10341 0.00007 -0.00040 0.00173 0.00127 2.10469 A10 2.10105 -0.00002 -0.00133 -0.00021 -0.00152 2.09953 A11 2.10272 -0.00023 0.00138 -0.00128 0.00008 2.10280 A12 2.07939 0.00025 -0.00006 0.00153 0.00145 2.08084 A13 2.10624 0.00013 -0.00126 0.00033 -0.00090 2.10534 A14 2.08567 -0.00015 -0.00178 -0.00115 -0.00308 2.08258 A15 2.09062 0.00003 0.00292 0.00175 0.00452 2.09514 A16 2.10270 -0.00063 0.00067 -0.00068 0.00011 2.10281 A17 2.04660 -0.00063 -0.00439 0.00102 -0.00342 2.04317 A18 2.13372 0.00126 0.00377 -0.00028 0.00343 2.13715 A19 2.11716 -0.00012 0.00171 0.00031 0.00204 2.11920 A20 2.08487 -0.00018 -0.00183 0.00027 -0.00158 2.08330 A21 2.08115 0.00030 0.00015 -0.00059 -0.00046 2.08069 A22 2.05731 0.00027 -0.00007 -0.00013 -0.00012 2.05720 A23 2.10047 -0.00037 -0.00111 0.00052 -0.00062 2.09985 A24 2.12538 0.00010 0.00117 -0.00044 0.00069 2.12607 A25 1.99321 0.00039 0.00041 -0.00095 -0.00058 1.99263 A26 2.12577 -0.00161 -0.00047 -0.00182 -0.00232 2.12344 A27 2.16368 0.00125 0.00013 0.00321 0.00331 2.16699 A28 2.10076 -0.00012 -0.00088 -0.00090 -0.00213 2.09864 A29 2.10930 -0.00004 -0.00032 -0.00083 -0.00149 2.10781 A30 2.07058 0.00012 0.00062 -0.00041 -0.00013 2.07045 A31 2.24307 0.00169 0.00505 0.00165 0.00670 2.24976 A32 2.00294 -0.00069 -0.00412 -0.00002 -0.00414 1.99880 A33 2.03507 -0.00100 -0.00110 -0.00139 -0.00249 2.03258 D1 -2.04814 -0.00031 -0.00179 -0.00639 -0.00823 -2.05636 D2 1.06012 0.00060 0.00183 0.00769 0.00954 1.06966 D3 2.20698 -0.00058 -0.00103 -0.00838 -0.00941 2.19757 D4 -0.96795 0.00034 0.00259 0.00571 0.00835 -0.95960 D5 0.07849 -0.00042 0.00118 -0.00601 -0.00487 0.07362 D6 -3.09644 0.00049 0.00480 0.00807 0.01289 -3.08355 D7 0.00483 0.00001 -0.00410 0.00448 0.00044 0.00527 D8 3.13801 0.00008 -0.00729 0.01118 0.00391 -3.14127 D9 -3.12524 -0.00010 0.00466 -0.00950 -0.00476 -3.13000 D10 0.00793 -0.00003 0.00148 -0.00280 -0.00129 0.00664 D11 -0.00385 0.00003 0.01015 -0.00916 0.00099 -0.00285 D12 3.11842 0.00009 0.01518 -0.00504 0.01013 3.12855 D13 3.12619 0.00014 0.00130 0.00484 0.00620 3.13239 D14 -0.03473 0.00020 0.00633 0.00896 0.01534 -0.01939 D15 0.00203 -0.00005 -0.00293 0.00024 -0.00264 -0.00061 D16 3.14031 -0.00005 0.00180 -0.00292 -0.00111 3.13919 D17 -3.13125 -0.00011 0.00025 -0.00636 -0.00606 -3.13732 D18 0.00702 -0.00011 0.00497 -0.00952 -0.00453 0.00249 D19 -0.00402 -0.00003 -0.00942 0.00917 -0.00025 -0.00428 D20 -3.12530 -0.00007 -0.01461 0.00482 -0.00982 -3.13512 D21 -3.10646 -0.00039 -0.00428 -0.01850 -0.02278 -3.12924 D22 0.05545 -0.00043 -0.00948 -0.02284 -0.03235 0.02310 D23 0.01059 -0.00000 0.00256 -0.00434 -0.00185 0.00874 D24 -3.13903 -0.00004 0.00509 -0.01125 -0.00621 3.13794 D25 3.11291 0.00035 -0.00264 0.02334 0.02067 3.13358 D26 -0.03671 0.00032 -0.00011 0.01643 0.01631 -0.02040 D27 2.87394 0.00087 0.03127 0.06191 0.09323 2.96716 D28 -0.19486 0.00088 0.03440 0.05766 0.09211 -0.10275 D29 -0.28736 0.00091 0.03647 0.06610 0.10252 -0.18483 D30 2.92703 0.00092 0.03961 0.06186 0.10141 3.02844 D31 -0.00966 0.00004 0.00371 -0.00035 0.00330 -0.00636 D32 3.14008 0.00008 0.00110 0.00666 0.00773 -3.13537 D33 3.13525 0.00004 -0.00102 0.00280 0.00178 3.13702 D34 0.00180 0.00008 -0.00363 0.00982 0.00621 0.00801 D35 0.03764 0.00044 0.01375 0.02885 0.04256 0.08021 D36 3.10160 -0.00020 0.00195 -0.00372 -0.00177 3.09984 D37 -3.11230 0.00041 0.01636 0.02166 0.03803 -3.07427 D38 -0.04834 -0.00024 0.00457 -0.01090 -0.00630 -0.05464 D39 -3.08972 0.00016 0.01844 0.00289 0.02129 -3.06844 D40 -0.02206 0.00017 0.01517 0.00725 0.02237 0.00031 D41 0.08603 -0.00071 0.01453 -0.01144 0.00314 0.08917 D42 -3.12949 -0.00071 0.01126 -0.00707 0.00422 -3.12526 Item Value Threshold Converged? Maximum Force 0.002620 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.292495 0.001800 NO RMS Displacement 0.054290 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.800347 0.000000 3 C 6.116301 1.390274 0.000000 4 C 4.542348 2.430527 2.792982 0.000000 5 C 3.822470 1.404938 2.412211 1.394808 0.000000 6 C 6.586717 2.410647 1.389190 2.414232 2.778816 7 C 5.938764 2.825300 2.440913 1.408976 2.435793 8 C 1.527847 3.730125 4.921866 3.041029 2.524141 9 N 6.845974 4.195167 3.698164 2.410435 3.685034 10 N 2.443423 2.406428 3.683870 2.464088 1.416397 11 O 2.405203 4.331483 5.312528 2.893151 2.959433 12 Cl 8.355314 4.036461 2.735828 4.049666 4.550943 13 H 1.094915 5.503727 6.791238 5.060161 4.469606 14 H 1.094001 5.475981 6.756036 5.081419 4.475170 15 H 1.094041 4.651859 6.031185 4.950078 3.959954 16 H 4.755489 1.088079 2.152740 3.417959 2.171085 17 H 6.950001 2.155309 1.086374 3.879245 3.403408 18 H 4.262728 3.406021 3.875645 1.082805 2.144122 19 H 6.677572 4.779672 4.506834 2.612867 3.999935 20 H 7.821406 4.792938 4.031069 3.328226 4.505362 21 H 2.505545 2.499918 3.885029 3.326412 2.053923 6 7 8 9 10 6 C 0.000000 7 C 1.409490 0.000000 8 C 5.202314 4.445848 0.000000 9 N 2.428801 1.369896 5.318878 0.000000 10 N 4.194078 3.748145 1.381263 4.874332 0.000000 11 O 5.273662 4.242736 1.221317 4.828637 2.300861 12 Cl 1.772154 2.750548 6.953334 3.020981 5.965887 13 H 7.191107 6.459867 2.148367 7.274882 3.141780 14 H 7.168655 6.460846 2.140435 7.288098 3.184584 15 H 6.718529 6.287843 2.214667 7.341093 2.557747 16 H 3.396406 3.913338 3.991819 5.283217 2.623358 17 H 2.140952 3.416442 5.862061 4.567436 4.559776 18 H 3.402754 2.164555 2.745349 2.653937 2.696915 19 H 3.337640 2.069435 5.164974 1.007675 4.986328 20 H 2.649991 2.074895 6.296628 1.007911 5.773303 21 H 4.677879 4.487846 2.043527 5.708204 1.011495 11 12 13 14 15 11 O 0.000000 12 Cl 6.933984 0.000000 13 H 2.735970 8.946373 0.000000 14 H 2.689570 8.914979 1.761992 0.000000 15 H 3.316926 8.483758 1.781504 1.781368 0.000000 16 H 4.829936 4.888479 5.494250 5.451792 4.361874 17 H 6.342475 2.851625 7.647129 7.597945 6.736849 18 H 2.190251 4.914165 4.658624 4.706452 4.890829 19 H 4.465344 4.023380 7.028566 7.044584 7.306286 20 H 5.831774 2.584965 8.267232 8.262535 8.276839 21 H 3.163899 6.417719 3.237180 3.310749 2.171888 16 17 18 19 20 16 H 0.000000 17 H 2.487122 0.000000 18 H 4.305067 4.961950 0.000000 19 H 5.852798 5.448087 2.425096 0.000000 20 H 5.866308 4.728054 3.658577 1.733357 0.000000 21 H 2.274344 4.581863 3.685888 5.911263 6.554719 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.597020 -0.336783 0.028882 2 6 0 0.005488 -1.700300 -0.003870 3 6 0 1.390642 -1.584592 0.024797 4 6 0 -0.181052 0.721950 -0.077153 5 6 0 -0.780770 -0.537184 -0.056865 6 6 0 1.989660 -0.331305 0.007563 7 6 0 1.221630 0.849608 -0.039722 8 6 0 -3.181370 0.237889 0.030706 9 7 0 1.803972 2.089322 -0.064255 10 7 0 -2.185833 -0.710540 -0.100732 11 8 0 -2.976860 1.438315 0.124342 12 17 0 3.757345 -0.212402 0.048560 13 1 0 -5.141258 0.064939 -0.832085 14 1 0 -5.111194 0.013145 0.928889 15 1 0 -4.638486 -1.429573 -0.002982 16 1 0 -0.460695 -2.683146 0.020642 17 1 0 2.016982 -2.471298 0.065516 18 1 0 -0.805284 1.606225 -0.106450 19 1 0 1.232653 2.919014 -0.039457 20 1 0 2.804872 2.190162 -0.001688 21 1 0 -2.487793 -1.672336 -0.183755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2380854 0.3841124 0.3288300 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 742.9953888658 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.215185118 A.U. after 12 cycles Convg = 0.7840D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002591069 RMS 0.000639169 Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.78D+00 RLast= 2.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00450 0.01518 0.01936 0.01943 0.01944 Eigenvalues --- 0.01953 0.01964 0.01969 0.02037 0.02121 Eigenvalues --- 0.02249 0.02726 0.02786 0.02843 0.03064 Eigenvalues --- 0.03486 0.07424 0.08099 0.15947 0.15986 Eigenvalues --- 0.15999 0.16000 0.16000 0.16018 0.16042 Eigenvalues --- 0.16120 0.16370 0.22416 0.22923 0.23545 Eigenvalues --- 0.24435 0.24827 0.25005 0.25044 0.25345 Eigenvalues --- 0.30598 0.34513 0.34600 0.34720 0.36174 Eigenvalues --- 0.39738 0.40399 0.40741 0.43577 0.43640 Eigenvalues --- 0.43791 0.43816 0.43911 0.44454 0.44811 Eigenvalues --- 0.55648 0.60994 0.61241 0.62868 0.63247 Eigenvalues --- 0.65646 0.951921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.898 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.86170 -0.86170 Cosine: 0.898 > 0.500 Length: 1.113 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.06065365 RMS(Int)= 0.00234341 Iteration 2 RMS(Cart)= 0.00350576 RMS(Int)= 0.00024597 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00024594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024594 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88721 -0.00216 0.00159 -0.00585 -0.00426 2.88295 R2 2.06909 -0.00016 -0.00064 -0.00019 -0.00083 2.06826 R3 2.06736 0.00004 0.00005 -0.00014 -0.00009 2.06727 R4 2.06744 0.00019 0.00003 0.00063 0.00066 2.06810 R5 2.62724 -0.00017 -0.00003 -0.00040 -0.00045 2.62679 R6 2.65495 0.00013 0.00132 0.00038 0.00170 2.65665 R7 2.05617 -0.00086 -0.00124 -0.00178 -0.00302 2.05315 R8 2.62519 0.00025 0.00025 0.00077 0.00100 2.62619 R9 2.05295 -0.00097 -0.00160 -0.00209 -0.00369 2.04925 R10 2.63581 0.00021 0.00076 0.00020 0.00099 2.63679 R11 2.66258 -0.00010 0.00102 -0.00027 0.00077 2.66335 R12 2.04620 -0.00088 -0.00149 -0.00161 -0.00310 2.04311 R13 2.67660 -0.00259 -0.00152 -0.00597 -0.00749 2.66912 R14 2.66355 -0.00003 -0.00166 0.00038 -0.00128 2.66227 R15 3.34889 -0.00173 0.00418 -0.00576 -0.00158 3.34731 R16 2.58873 -0.00039 -0.00211 -0.00022 -0.00233 2.58640 R17 2.61021 -0.00243 0.00009 -0.00500 -0.00491 2.60530 R18 2.30796 0.00164 0.00039 0.00207 0.00246 2.31041 R19 1.90423 -0.00132 -0.00079 -0.00215 -0.00294 1.90129 R20 1.90468 -0.00136 -0.00066 -0.00221 -0.00287 1.90181 R21 1.91145 -0.00121 -0.00102 -0.00203 -0.00305 1.90840 A1 1.90022 -0.00024 0.00120 0.00022 0.00142 1.90164 A2 1.89040 0.00027 -0.00257 0.00073 -0.00184 1.88855 A3 1.99419 0.00006 -0.00115 0.00120 0.00005 1.99423 A4 1.87122 0.00013 0.00150 0.00104 0.00253 1.87375 A5 1.90153 -0.00003 0.00215 -0.00213 0.00002 1.90155 A6 1.90249 -0.00017 -0.00097 -0.00102 -0.00200 1.90049 A7 2.08226 0.00030 0.00035 0.00110 0.00145 2.08371 A8 2.09622 -0.00028 -0.00141 -0.00144 -0.00286 2.09337 A9 2.10469 -0.00001 0.00110 0.00033 0.00142 2.10610 A10 2.09953 0.00020 -0.00131 0.00116 -0.00016 2.09937 A11 2.10280 -0.00026 0.00007 -0.00163 -0.00155 2.10125 A12 2.08084 0.00006 0.00125 0.00047 0.00173 2.08257 A13 2.10534 0.00030 -0.00078 0.00171 0.00086 2.10620 A14 2.08258 0.00011 -0.00266 0.00115 -0.00168 2.08091 A15 2.09514 -0.00041 0.00390 -0.00281 0.00092 2.09606 A16 2.10281 -0.00057 0.00010 -0.00244 -0.00232 2.10049 A17 2.04317 -0.00007 -0.00295 0.00131 -0.00170 2.04147 A18 2.13715 0.00064 0.00296 0.00116 0.00406 2.14122 A19 2.11920 -0.00043 0.00176 -0.00211 -0.00036 2.11883 A20 2.08330 0.00005 -0.00136 0.00038 -0.00098 2.08231 A21 2.08069 0.00038 -0.00040 0.00174 0.00134 2.08204 A22 2.05720 0.00020 -0.00010 0.00061 0.00054 2.05774 A23 2.09985 -0.00034 -0.00053 -0.00149 -0.00204 2.09781 A24 2.12607 0.00014 0.00060 0.00094 0.00152 2.12758 A25 1.99263 0.00072 -0.00050 0.00493 0.00439 1.99702 A26 2.12344 -0.00111 -0.00200 -0.00380 -0.00585 2.11760 A27 2.16699 0.00040 0.00285 -0.00131 0.00150 2.16849 A28 2.09864 -0.00002 -0.00183 -0.00141 -0.00460 2.09403 A29 2.10781 -0.00005 -0.00128 -0.00183 -0.00448 2.10333 A30 2.07045 -0.00002 -0.00012 -0.00204 -0.00355 2.06690 A31 2.24976 0.00075 0.00577 0.00135 0.00709 2.25686 A32 1.99880 -0.00003 -0.00356 0.00245 -0.00115 1.99765 A33 2.03258 -0.00071 -0.00214 -0.00297 -0.00515 2.02743 D1 -2.05636 -0.00004 -0.00709 0.00394 -0.00314 -2.05950 D2 1.06966 0.00024 0.00822 -0.00813 0.00008 1.06973 D3 2.19757 -0.00021 -0.00811 0.00219 -0.00590 2.19167 D4 -0.95960 0.00007 0.00719 -0.00987 -0.00269 -0.96228 D5 0.07362 -0.00022 -0.00420 0.00217 -0.00202 0.07160 D6 -3.08355 0.00006 0.01111 -0.00990 0.00120 -3.08235 D7 0.00527 -0.00005 0.00038 -0.00441 -0.00404 0.00123 D8 -3.14127 -0.00003 0.00337 -0.00472 -0.00137 3.14055 D9 -3.13000 -0.00007 -0.00410 -0.00311 -0.00721 -3.13722 D10 0.00664 -0.00005 -0.00111 -0.00342 -0.00453 0.00211 D11 -0.00285 0.00008 0.00085 0.00668 0.00755 0.00469 D12 3.12855 0.00009 0.00873 0.00970 0.01841 -3.13622 D13 3.13239 0.00010 0.00534 0.00537 0.01072 -3.14007 D14 -0.01939 0.00011 0.01322 0.00839 0.02159 0.00220 D15 -0.00061 -0.00003 -0.00228 -0.00152 -0.00380 -0.00441 D16 3.13919 -0.00001 -0.00096 -0.00009 -0.00104 3.13816 D17 -3.13732 -0.00004 -0.00523 -0.00120 -0.00644 3.13943 D18 0.00249 -0.00003 -0.00391 0.00023 -0.00368 -0.00119 D19 -0.00428 -0.00004 -0.00022 -0.00303 -0.00326 -0.00753 D20 -3.13512 -0.00004 -0.00846 -0.00622 -0.01472 3.13334 D21 -3.12924 -0.00015 -0.01963 -0.00638 -0.02595 3.12800 D22 0.02310 -0.00016 -0.02788 -0.00956 -0.03741 -0.01431 D23 0.00874 -0.00004 -0.00160 -0.00279 -0.00440 0.00434 D24 3.13794 0.00003 -0.00535 0.00252 -0.00284 3.13510 D25 3.13358 0.00008 0.01781 0.00061 0.01847 -3.13114 D26 -0.02040 0.00015 0.01405 0.00592 0.02002 -0.00038 D27 2.96716 0.00058 0.08033 0.04451 0.12484 3.09200 D28 -0.10275 0.00039 0.07938 0.03006 0.10941 0.00666 D29 -0.18483 0.00058 0.08834 0.04757 0.13594 -0.04889 D30 3.02844 0.00039 0.08738 0.03312 0.12051 -3.13424 D31 -0.00636 0.00007 0.00285 0.00511 0.00797 0.00161 D32 -3.13537 0.00000 0.00666 -0.00027 0.00642 -3.12895 D33 3.13702 0.00006 0.00153 0.00368 0.00521 -3.14095 D34 0.00801 -0.00001 0.00535 -0.00170 0.00366 0.01167 D35 0.08021 0.00032 0.03668 0.02091 0.05747 0.13767 D36 3.09984 -0.00054 -0.00152 -0.03019 -0.03158 3.06826 D37 -3.07427 0.00039 0.03277 0.02643 0.05907 -3.01520 D38 -0.05464 -0.00047 -0.00543 -0.02467 -0.02997 -0.08461 D39 -3.06844 -0.00052 0.01834 -0.03590 -0.01753 -3.08597 D40 0.00031 -0.00031 0.01928 -0.02103 -0.00174 -0.00142 D41 0.08917 -0.00080 0.00271 -0.02347 -0.02078 0.06839 D42 -3.12526 -0.00058 0.00364 -0.00859 -0.00498 -3.13025 Item Value Threshold Converged? Maximum Force 0.002591 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.308585 0.001800 NO RMS Displacement 0.061012 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.800119 0.000000 3 C 6.116223 1.390036 0.000000 4 C 4.541260 2.430149 2.792993 0.000000 5 C 3.819643 1.405839 2.413810 1.395330 0.000000 6 C 6.586874 2.410787 1.389721 2.414394 2.780855 7 C 5.938664 2.824729 2.440534 1.409383 2.437199 8 C 1.525591 3.731449 4.924143 3.041669 2.522472 9 N 6.843245 4.193328 3.697453 2.408313 3.684133 10 N 2.442804 2.402564 3.680426 2.463807 1.412436 11 O 2.400394 4.340925 5.324343 2.897724 2.963464 12 Cl 8.354938 4.035229 2.734748 4.049712 4.552134 13 H 1.094474 5.478093 6.770812 5.080719 4.464491 14 H 1.093952 5.499253 6.775098 5.057527 4.472767 15 H 1.094392 4.651807 6.030304 4.949478 3.958214 16 H 4.758290 1.086480 2.149463 3.417059 2.171430 17 H 6.947473 2.152532 1.084419 3.877324 3.402388 18 H 4.261568 3.403946 3.874009 1.081167 2.142211 19 H 6.671991 4.772748 4.500647 2.607299 3.994422 20 H 7.815688 4.787956 4.027423 3.323033 4.501392 21 H 2.501697 2.490543 3.876769 3.325731 2.048397 6 7 8 9 10 6 C 0.000000 7 C 1.408811 0.000000 8 C 5.205177 4.448354 0.000000 9 N 2.428157 1.368665 5.318686 0.000000 10 N 4.192051 3.747282 1.378665 4.871913 0.000000 11 O 5.285342 4.251934 1.222618 4.833220 2.300566 12 Cl 1.771318 2.750303 6.956166 3.023119 5.962958 13 H 7.189240 6.476463 2.147110 7.302743 3.142504 14 H 7.170103 6.443522 2.137061 7.254557 3.180300 15 H 6.717674 6.287043 2.212959 7.337781 2.559519 16 H 3.394056 3.911197 3.994950 5.279804 2.620736 17 H 2.140878 3.414925 5.861990 4.566499 4.553256 18 H 3.401522 2.164130 2.745167 2.651482 2.697150 19 H 3.331822 2.064387 5.162591 1.006120 4.980898 20 H 2.646079 2.069964 6.294251 1.006392 5.767155 21 H 4.672770 4.485449 2.036759 5.705420 1.009883 11 12 13 14 15 11 O 0.000000 12 Cl 6.946814 0.000000 13 H 2.730936 8.944513 0.000000 14 H 2.682399 8.915998 1.763241 0.000000 15 H 3.314167 8.481475 1.781445 1.780342 0.000000 16 H 4.840777 4.884124 5.452777 5.496430 4.365419 17 H 6.353041 2.851502 7.613789 7.625128 6.733182 18 H 2.189410 4.913430 4.697530 4.664665 4.890409 19 H 4.468241 4.020693 7.074106 6.989482 7.298302 20 H 5.836510 2.586216 8.291610 8.227328 8.269225 21 H 3.159910 6.411220 3.235932 3.302773 2.170851 16 17 18 19 20 16 H 0.000000 17 H 2.480945 0.000000 18 H 4.303031 4.958378 0.000000 19 H 5.844691 5.441225 2.422446 0.000000 20 H 5.859468 4.725217 3.653670 1.728890 0.000000 21 H 2.263896 4.569515 3.686840 5.904824 6.547029 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.595008 -0.340601 0.056245 2 6 0 0.008120 -1.699503 -0.019538 3 6 0 1.393245 -1.583695 -0.004786 4 6 0 -0.180966 0.723255 -0.030279 5 6 0 -0.781345 -0.536305 -0.029497 6 6 0 1.991629 -0.329415 0.001541 7 6 0 1.222510 0.850849 -0.011998 8 6 0 -3.182908 0.234523 0.004925 9 7 0 1.801135 2.091157 -0.020621 10 7 0 -2.182625 -0.713287 -0.037584 11 8 0 -2.988206 1.441447 -0.009944 12 17 0 3.758884 -0.211955 0.025670 13 1 0 -5.141962 -0.020372 -0.836037 14 1 0 -5.106756 0.086641 0.923602 15 1 0 -4.633775 -1.432194 0.124198 16 1 0 -0.453847 -2.682876 -0.020301 17 1 0 2.017840 -2.470131 0.004021 18 1 0 -0.805346 1.605666 -0.050834 19 1 0 1.229747 2.913187 0.079672 20 1 0 2.799775 2.189651 0.055822 21 1 0 -2.482308 -1.677644 -0.029227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2415492 0.3839616 0.3285383 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.1492384373 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.215466966 A.U. after 12 cycles Convg = 0.9065D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001462988 RMS 0.000371098 Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 2.74D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00377 0.01518 0.01934 0.01943 0.01945 Eigenvalues --- 0.01958 0.01964 0.01973 0.02041 0.02120 Eigenvalues --- 0.02256 0.02729 0.02794 0.02896 0.03183 Eigenvalues --- 0.03575 0.07463 0.08108 0.15942 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16037 0.16051 Eigenvalues --- 0.16119 0.16472 0.22424 0.22935 0.23499 Eigenvalues --- 0.24273 0.24902 0.25005 0.25048 0.25435 Eigenvalues --- 0.31121 0.34493 0.34595 0.34727 0.35567 Eigenvalues --- 0.39322 0.40448 0.40702 0.43613 0.43642 Eigenvalues --- 0.43791 0.43880 0.44057 0.44432 0.45651 Eigenvalues --- 0.55652 0.60995 0.61245 0.62693 0.63881 Eigenvalues --- 0.67414 0.950351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.663 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.24166 -0.24166 Cosine: 0.663 > 0.500 Length: 1.512 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02188367 RMS(Int)= 0.00034721 Iteration 2 RMS(Cart)= 0.00062586 RMS(Int)= 0.00018449 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00018449 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88295 -0.00104 -0.00103 -0.00220 -0.00323 2.87972 R2 2.06826 0.00002 -0.00020 -0.00001 -0.00021 2.06804 R3 2.06727 0.00008 -0.00002 0.00014 0.00012 2.06739 R4 2.06810 0.00012 0.00016 0.00026 0.00042 2.06852 R5 2.62679 -0.00015 -0.00011 -0.00004 -0.00015 2.62663 R6 2.65665 -0.00023 0.00041 -0.00016 0.00025 2.65690 R7 2.05315 0.00029 -0.00073 0.00005 -0.00068 2.05247 R8 2.62619 0.00000 0.00024 0.00036 0.00060 2.62679 R9 2.04925 0.00036 -0.00089 0.00017 -0.00072 2.04853 R10 2.63679 -0.00020 0.00024 -0.00035 -0.00011 2.63669 R11 2.66335 -0.00032 0.00019 -0.00045 -0.00026 2.66308 R12 2.04311 0.00038 -0.00075 0.00041 -0.00034 2.04277 R13 2.66912 -0.00047 -0.00181 -0.00148 -0.00329 2.66583 R14 2.66227 0.00026 -0.00031 0.00030 -0.00001 2.66225 R15 3.34731 -0.00139 -0.00038 -0.00310 -0.00348 3.34383 R16 2.58640 0.00146 -0.00056 0.00159 0.00103 2.58743 R17 2.60530 -0.00090 -0.00119 -0.00159 -0.00278 2.60252 R18 2.31041 0.00060 0.00059 0.00063 0.00123 2.31164 R19 1.90129 0.00030 -0.00071 0.00013 -0.00058 1.90072 R20 1.90181 0.00028 -0.00069 0.00014 -0.00055 1.90125 R21 1.90840 0.00035 -0.00074 0.00007 -0.00067 1.90773 A1 1.90164 -0.00042 0.00034 -0.00224 -0.00190 1.89974 A2 1.88855 0.00053 -0.00045 0.00294 0.00249 1.89105 A3 1.99423 0.00019 0.00001 0.00086 0.00087 1.99510 A4 1.87375 -0.00007 0.00061 -0.00023 0.00038 1.87414 A5 1.90155 -0.00006 0.00001 -0.00111 -0.00111 1.90044 A6 1.90049 -0.00018 -0.00048 -0.00025 -0.00073 1.89975 A7 2.08371 0.00006 0.00035 0.00013 0.00048 2.08419 A8 2.09337 0.00007 -0.00069 0.00032 -0.00038 2.09299 A9 2.10610 -0.00013 0.00034 -0.00044 -0.00010 2.10601 A10 2.09937 0.00023 -0.00004 0.00059 0.00054 2.09991 A11 2.10125 -0.00009 -0.00038 -0.00035 -0.00073 2.10052 A12 2.08257 -0.00014 0.00042 -0.00023 0.00018 2.08276 A13 2.10620 0.00021 0.00021 0.00053 0.00072 2.10692 A14 2.08091 0.00026 -0.00041 0.00087 0.00043 2.08134 A15 2.09606 -0.00047 0.00022 -0.00141 -0.00122 2.09484 A16 2.10049 -0.00017 -0.00056 -0.00053 -0.00109 2.09940 A17 2.04147 0.00045 -0.00041 0.00210 0.00168 2.04316 A18 2.14122 -0.00028 0.00098 -0.00157 -0.00060 2.14062 A19 2.11883 -0.00043 -0.00009 -0.00111 -0.00120 2.11763 A20 2.08231 0.00031 -0.00024 0.00076 0.00052 2.08284 A21 2.08204 0.00011 0.00032 0.00035 0.00067 2.08271 A22 2.05774 0.00009 0.00013 0.00042 0.00055 2.05829 A23 2.09781 0.00002 -0.00049 -0.00009 -0.00059 2.09722 A24 2.12758 -0.00012 0.00037 -0.00037 -0.00001 2.12758 A25 1.99702 0.00006 0.00106 0.00106 0.00210 1.99913 A26 2.11760 0.00011 -0.00141 0.00038 -0.00105 2.11655 A27 2.16849 -0.00017 0.00036 -0.00132 -0.00098 2.16751 A28 2.09403 0.00002 -0.00111 -0.00274 -0.00487 2.08916 A29 2.10333 -0.00008 -0.00108 -0.00319 -0.00529 2.09804 A30 2.06690 -0.00016 -0.00086 -0.00329 -0.00521 2.06169 A31 2.25686 -0.00060 0.00171 -0.00319 -0.00152 2.25534 A32 1.99765 0.00045 -0.00028 0.00224 0.00192 1.99957 A33 2.02743 0.00017 -0.00125 0.00149 0.00020 2.02764 D1 -2.05950 -0.00008 -0.00076 -0.00600 -0.00676 -2.06626 D2 1.06973 0.00019 0.00002 0.00450 0.00451 1.07425 D3 2.19167 -0.00006 -0.00143 -0.00613 -0.00755 2.18411 D4 -0.96228 0.00021 -0.00065 0.00437 0.00372 -0.95856 D5 0.07160 -0.00033 -0.00049 -0.00853 -0.00901 0.06259 D6 -3.08235 -0.00007 0.00029 0.00197 0.00226 -3.08009 D7 0.00123 -0.00001 -0.00098 0.00011 -0.00087 0.00036 D8 3.14055 -0.00001 -0.00033 0.00072 0.00039 3.14094 D9 -3.13722 -0.00005 -0.00174 -0.00268 -0.00442 3.14155 D10 0.00211 -0.00004 -0.00110 -0.00207 -0.00317 -0.00106 D11 0.00469 -0.00004 0.00182 -0.00202 -0.00019 0.00450 D12 -3.13622 -0.00010 0.00445 -0.00136 0.00309 -3.13313 D13 -3.14007 -0.00000 0.00259 0.00079 0.00339 -3.13668 D14 0.00220 -0.00006 0.00522 0.00145 0.00667 0.00887 D15 -0.00441 0.00002 -0.00092 0.00034 -0.00058 -0.00498 D16 3.13816 0.00002 -0.00025 0.00015 -0.00010 3.13806 D17 3.13943 0.00002 -0.00156 -0.00026 -0.00182 3.13761 D18 -0.00119 0.00001 -0.00089 -0.00045 -0.00134 -0.00254 D19 -0.00753 0.00008 -0.00079 0.00350 0.00271 -0.00482 D20 3.13334 0.00014 -0.00356 0.00280 -0.00076 3.13258 D21 3.12800 0.00012 -0.00627 0.00133 -0.00494 3.12306 D22 -0.01431 0.00018 -0.00904 0.00064 -0.00840 -0.02272 D23 0.00434 -0.00006 -0.00106 -0.00298 -0.00405 0.00030 D24 3.13510 -0.00011 -0.00069 -0.00703 -0.00772 3.12738 D25 -3.13114 -0.00011 0.00446 -0.00081 0.00365 -3.12749 D26 -0.00038 -0.00016 0.00484 -0.00486 -0.00002 -0.00040 D27 3.09200 0.00015 0.03017 0.02246 0.05263 -3.13855 D28 0.00666 -0.00016 0.02644 0.01011 0.03654 0.04320 D29 -0.04889 0.00009 0.03285 0.02313 0.05599 0.00710 D30 -3.13424 -0.00022 0.02912 0.01078 0.03990 -3.09433 D31 0.00161 0.00002 0.00193 0.00108 0.00300 0.00461 D32 -3.12895 0.00006 0.00155 0.00520 0.00675 -3.12221 D33 -3.14095 0.00002 0.00126 0.00127 0.00253 -3.13843 D34 0.01167 0.00007 0.00088 0.00539 0.00627 0.01794 D35 0.13767 0.00043 0.01389 0.02342 0.03718 0.17486 D36 3.06826 -0.00079 -0.00763 -0.02777 -0.03528 3.03298 D37 -3.01520 0.00038 0.01428 0.01921 0.03336 -2.98183 D38 -0.08461 -0.00084 -0.00724 -0.03198 -0.03910 -0.12371 D39 -3.08597 -0.00056 -0.00424 -0.01621 -0.02044 -3.10641 D40 -0.00142 -0.00024 -0.00042 -0.00366 -0.00409 -0.00551 D41 0.06839 -0.00084 -0.00502 -0.02707 -0.03209 0.03631 D42 -3.13025 -0.00052 -0.00120 -0.01453 -0.01574 3.13720 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.111993 0.001800 NO RMS Displacement 0.021828 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.801432 0.000000 3 C 6.116499 1.389954 0.000000 4 C 4.534833 2.429456 2.792322 0.000000 5 C 3.816611 1.405971 2.414192 1.395274 0.000000 6 C 6.585029 2.411366 1.390038 2.414669 2.782233 7 C 5.932982 2.824212 2.439983 1.409243 2.437529 8 C 1.523883 3.729746 4.921510 3.036174 2.518664 9 N 6.835119 4.193292 3.697673 2.408254 3.684515 10 N 2.441774 2.402431 3.679869 2.461824 1.410696 11 O 2.398704 4.336458 5.317989 2.888982 2.957949 12 Cl 8.351254 4.034132 2.733769 4.048412 4.551669 13 H 1.094361 5.467508 6.758462 5.075312 4.457202 14 H 1.094015 5.510640 6.785846 5.048502 4.472863 15 H 1.094616 4.658137 6.036195 4.946563 3.958706 16 H 4.763259 1.086118 2.148859 3.416189 2.171191 17 H 6.948641 2.151704 1.084037 3.876279 3.402061 18 H 4.252907 3.403473 3.873134 1.080990 2.142282 19 H 6.661067 4.769036 4.496926 2.604832 3.991664 20 H 7.805353 4.784559 4.024523 3.319845 4.498501 21 H 2.501983 2.493014 3.878815 3.324256 2.047782 6 7 8 9 10 6 C 0.000000 7 C 1.408804 0.000000 8 C 5.201951 4.443098 0.000000 9 N 2.428621 1.369210 5.312264 0.000000 10 N 4.191736 3.745529 1.377193 4.869892 0.000000 11 O 5.277807 4.242502 1.223267 4.821948 2.299212 12 Cl 1.769477 2.749183 6.951026 3.023250 5.960806 13 H 7.178670 6.467841 2.144133 7.293886 3.142539 14 H 7.174540 6.438416 2.137462 7.243994 3.178099 15 H 6.721131 6.285796 2.212206 7.334210 2.560259 16 H 3.394072 3.910316 3.995237 5.279386 2.621636 17 H 2.140962 3.414315 5.859316 4.566900 4.552252 18 H 3.401067 2.163114 2.739307 2.649732 2.695777 19 H 3.328637 2.061813 5.155155 1.005815 4.976081 20 H 2.643206 2.067177 6.285606 1.006100 5.761906 21 H 4.674405 4.484795 2.035284 5.704364 1.009528 11 12 13 14 15 11 O 0.000000 12 Cl 6.937009 0.000000 13 H 2.728745 8.930777 0.000000 14 H 2.681370 8.919599 1.763448 0.000000 15 H 3.313572 8.483585 1.780830 1.780108 0.000000 16 H 4.838573 4.882549 5.441650 5.515619 4.375979 17 H 6.346624 2.851367 7.599139 7.639962 6.740466 18 H 2.179574 4.911310 4.696316 4.646809 4.884688 19 H 4.458262 4.017582 7.071006 6.968768 7.289913 20 H 5.823924 2.585358 8.282205 8.213418 8.262993 21 H 3.158766 6.411191 3.240356 3.298979 2.172551 16 17 18 19 20 16 H 0.000000 17 H 2.479454 0.000000 18 H 4.302615 4.957119 0.000000 19 H 5.840701 5.437530 2.420097 0.000000 20 H 5.855687 4.722991 3.649652 1.725688 0.000000 21 H 2.268383 4.571428 3.685209 5.899261 6.542338 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.593134 -0.334495 0.047554 2 6 0 0.009171 -1.701348 -0.017605 3 6 0 1.394131 -1.583767 -0.011859 4 6 0 -0.183060 0.720469 -0.007315 5 6 0 -0.782506 -0.539462 -0.012567 6 6 0 1.991714 -0.328787 -0.000796 7 6 0 1.220205 0.849985 -0.001126 8 6 0 -3.179824 0.232866 -0.006071 9 7 0 1.796512 2.091947 -0.012834 10 7 0 -2.182055 -0.716403 -0.008142 11 8 0 -2.980951 1.439244 -0.044620 12 17 0 3.757104 -0.209252 0.011768 13 1 0 -5.129520 -0.033436 -0.857587 14 1 0 -5.112302 0.114262 0.899580 15 1 0 -4.638043 -1.424265 0.140110 16 1 0 -0.450958 -2.685146 -0.026292 17 1 0 2.019077 -2.469526 -0.015012 18 1 0 -0.807640 1.602656 -0.020962 19 1 0 1.225008 2.907855 0.126235 20 1 0 2.793101 2.188518 0.085764 21 1 0 -2.483278 -1.679164 0.030606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2427392 0.3845405 0.3289735 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.4956501041 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.215597437 A.U. after 12 cycles Convg = 0.3489D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001848449 RMS 0.000371388 Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 1.29D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00184 0.01515 0.01870 0.01942 0.01945 Eigenvalues --- 0.01957 0.01964 0.01969 0.02031 0.02079 Eigenvalues --- 0.02165 0.02305 0.02737 0.02804 0.02969 Eigenvalues --- 0.04445 0.07402 0.08121 0.15958 0.15999 Eigenvalues --- 0.16000 0.16002 0.16012 0.16032 0.16062 Eigenvalues --- 0.16100 0.16523 0.22409 0.23081 0.23572 Eigenvalues --- 0.24432 0.24997 0.25013 0.25171 0.25578 Eigenvalues --- 0.33471 0.34544 0.34584 0.34731 0.35222 Eigenvalues --- 0.39418 0.40431 0.40760 0.43629 0.43642 Eigenvalues --- 0.43797 0.43960 0.44141 0.44382 0.45611 Eigenvalues --- 0.59599 0.61060 0.61245 0.62413 0.65263 Eigenvalues --- 0.72383 0.949071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.476 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05563846 RMS(Int)= 0.00251079 Iteration 2 RMS(Cart)= 0.00421873 RMS(Int)= 0.00141747 Iteration 3 RMS(Cart)= 0.00001171 RMS(Int)= 0.00141746 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00141746 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87972 -0.00028 0.00000 -0.00762 -0.00762 2.87210 R2 2.06804 0.00013 0.00000 -0.00011 -0.00011 2.06794 R3 2.06739 0.00001 0.00000 0.00012 0.00012 2.06751 R4 2.06852 0.00004 0.00000 0.00093 0.00093 2.06946 R5 2.62663 -0.00018 0.00000 -0.00078 -0.00078 2.62585 R6 2.65690 -0.00026 0.00000 0.00031 0.00031 2.65721 R7 2.05247 0.00056 0.00000 -0.00096 -0.00096 2.05150 R8 2.62679 -0.00016 0.00000 0.00096 0.00096 2.62775 R9 2.04853 0.00063 0.00000 -0.00097 -0.00097 2.04757 R10 2.63669 0.00005 0.00000 0.00082 0.00082 2.63751 R11 2.66308 -0.00027 0.00000 -0.00089 -0.00089 2.66219 R12 2.04277 0.00043 0.00000 -0.00091 -0.00091 2.04186 R13 2.66583 0.00096 0.00000 -0.00520 -0.00520 2.66063 R14 2.66225 0.00022 0.00000 -0.00007 -0.00007 2.66219 R15 3.34383 -0.00075 0.00000 -0.00878 -0.00878 3.33505 R16 2.58743 0.00185 0.00000 0.00484 0.00484 2.59227 R17 2.60252 0.00037 0.00000 -0.00501 -0.00501 2.59750 R18 2.31164 0.00004 0.00000 0.00272 0.00272 2.31436 R19 1.90072 0.00084 0.00000 -0.00022 -0.00022 1.90049 R20 1.90125 0.00082 0.00000 -0.00019 -0.00019 1.90107 R21 1.90773 0.00069 0.00000 -0.00100 -0.00100 1.90673 A1 1.89974 -0.00012 0.00000 -0.00380 -0.00380 1.89594 A2 1.89105 0.00025 0.00000 0.00576 0.00576 1.89680 A3 1.99510 0.00010 0.00000 0.00153 0.00152 1.99662 A4 1.87414 -0.00011 0.00000 0.00041 0.00041 1.87455 A5 1.90044 -0.00010 0.00000 -0.00319 -0.00320 1.89725 A6 1.89975 -0.00002 0.00000 -0.00070 -0.00071 1.89904 A7 2.08419 0.00012 0.00000 0.00212 0.00212 2.08631 A8 2.09299 0.00007 0.00000 -0.00103 -0.00103 2.09195 A9 2.10601 -0.00018 0.00000 -0.00110 -0.00110 2.10490 A10 2.09991 0.00019 0.00000 0.00151 0.00151 2.10141 A11 2.10052 -0.00003 0.00000 -0.00161 -0.00161 2.09891 A12 2.08276 -0.00016 0.00000 0.00010 0.00010 2.08286 A13 2.10692 0.00010 0.00000 0.00177 0.00174 2.10867 A14 2.08134 0.00026 0.00000 0.00195 0.00191 2.08325 A15 2.09484 -0.00035 0.00000 -0.00391 -0.00395 2.09089 A16 2.09940 -0.00019 0.00000 -0.00381 -0.00380 2.09560 A17 2.04316 -0.00024 0.00000 -0.00027 -0.00028 2.04288 A18 2.14062 0.00043 0.00000 0.00405 0.00404 2.14465 A19 2.11763 -0.00031 0.00000 -0.00359 -0.00359 2.11404 A20 2.08284 0.00022 0.00000 0.00138 0.00139 2.08422 A21 2.08271 0.00009 0.00000 0.00221 0.00221 2.08492 A22 2.05829 0.00009 0.00000 0.00199 0.00198 2.06027 A23 2.09722 0.00005 0.00000 -0.00169 -0.00170 2.09552 A24 2.12758 -0.00015 0.00000 -0.00043 -0.00044 2.12714 A25 1.99913 -0.00045 0.00000 0.00198 0.00197 2.00110 A26 2.11655 0.00007 0.00000 -0.00415 -0.00416 2.11239 A27 2.16751 0.00038 0.00000 0.00217 0.00217 2.16968 A28 2.08916 -0.00008 0.00000 -0.01840 -0.02579 2.06337 A29 2.09804 -0.00011 0.00000 -0.01914 -0.02652 2.07152 A30 2.06169 -0.00018 0.00000 -0.01899 -0.02741 2.03428 A31 2.25534 0.00031 0.00000 0.00360 0.00328 2.25862 A32 1.99957 -0.00011 0.00000 0.00073 0.00040 1.99998 A33 2.02764 -0.00019 0.00000 -0.00276 -0.00308 2.02455 D1 -2.06626 0.00008 0.00000 -0.00833 -0.00833 -2.07459 D2 1.07425 -0.00008 0.00000 -0.00084 -0.00085 1.07340 D3 2.18411 0.00014 0.00000 -0.00991 -0.00990 2.17422 D4 -0.95856 -0.00002 0.00000 -0.00242 -0.00242 -0.96098 D5 0.06259 -0.00007 0.00000 -0.01425 -0.01425 0.04834 D6 -3.08009 -0.00024 0.00000 -0.00676 -0.00677 -3.08686 D7 0.00036 -0.00003 0.00000 -0.00402 -0.00402 -0.00366 D8 3.14094 -0.00004 0.00000 -0.00124 -0.00123 3.13971 D9 3.14155 -0.00001 0.00000 -0.01055 -0.01055 3.13100 D10 -0.00106 -0.00002 0.00000 -0.00776 -0.00776 -0.00882 D11 0.00450 -0.00002 0.00000 0.00022 0.00022 0.00472 D12 -3.13313 -0.00008 0.00000 0.00683 0.00681 -3.12633 D13 -3.13668 -0.00003 0.00000 0.00680 0.00680 -3.12988 D14 0.00887 -0.00010 0.00000 0.01341 0.01339 0.02226 D15 -0.00498 0.00003 0.00000 -0.00036 -0.00036 -0.00534 D16 3.13806 0.00001 0.00000 -0.00064 -0.00064 3.13741 D17 3.13761 0.00004 0.00000 -0.00312 -0.00312 3.13449 D18 -0.00254 0.00002 0.00000 -0.00339 -0.00340 -0.00594 D19 -0.00482 0.00006 0.00000 0.00801 0.00800 0.00318 D20 3.13258 0.00013 0.00000 0.00101 0.00101 3.13359 D21 3.12306 0.00016 0.00000 -0.00759 -0.00763 3.11543 D22 -0.02272 0.00023 0.00000 -0.01460 -0.01463 -0.03734 D23 0.00030 -0.00006 0.00000 -0.01210 -0.01211 -0.01181 D24 3.12738 -0.00009 0.00000 -0.02138 -0.02139 3.10599 D25 -3.12749 -0.00017 0.00000 0.00358 0.00355 -3.12394 D26 -0.00040 -0.00020 0.00000 -0.00570 -0.00573 -0.00613 D27 -3.13855 -0.00002 0.00000 0.12920 0.12922 -3.00933 D28 0.04320 -0.00035 0.00000 0.07956 0.07954 0.12274 D29 0.00710 -0.00009 0.00000 0.13600 0.13603 0.14313 D30 -3.09433 -0.00041 0.00000 0.08636 0.08635 -3.00799 D31 0.00461 0.00001 0.00000 0.00834 0.00832 0.01294 D32 -3.12221 0.00004 0.00000 0.01780 0.01779 -3.10441 D33 -3.13843 0.00003 0.00000 0.00861 0.00861 -3.12982 D34 0.01794 0.00006 0.00000 0.01808 0.01808 0.03602 D35 0.17486 0.00056 0.00000 0.11294 0.11115 0.28601 D36 3.03298 -0.00096 0.00000 -0.11846 -0.11669 2.91629 D37 -2.98183 0.00053 0.00000 0.10330 0.10153 -2.88031 D38 -0.12371 -0.00099 0.00000 -0.12811 -0.12632 -0.25003 D39 -3.10641 -0.00058 0.00000 -0.06875 -0.06872 3.10806 D40 -0.00551 -0.00025 0.00000 -0.01838 -0.01839 -0.02390 D41 0.03631 -0.00041 0.00000 -0.07649 -0.07648 -0.04017 D42 3.13720 -0.00008 0.00000 -0.02611 -0.02614 3.11106 Item Value Threshold Converged? Maximum Force 0.001848 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.286244 0.001800 NO RMS Displacement 0.055849 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.790917 0.000000 3 C 6.107803 1.389542 0.000000 4 C 4.538420 2.427316 2.790463 0.000000 5 C 3.810337 1.406134 2.415467 1.395708 0.000000 6 C 6.584265 2.412489 1.390545 2.415672 2.786549 7 C 5.935002 2.821977 2.437925 1.408773 2.438703 8 C 1.519849 3.722824 4.917354 3.044454 2.515732 9 N 6.840565 4.193300 3.698523 2.408876 3.686783 10 N 2.437666 2.400017 3.677785 2.462497 1.407943 11 O 2.393516 4.334187 5.319817 2.905566 2.960053 12 Cl 8.346330 4.031043 2.731110 4.045508 4.551325 13 H 1.094305 5.422385 6.712084 5.076054 4.435638 14 H 1.094079 5.532079 6.812782 5.058432 4.482203 15 H 1.095110 4.651916 6.030786 4.949592 3.955094 16 H 4.747839 1.085609 2.147438 3.413901 2.170247 17 H 6.935566 2.149934 1.083525 3.873930 3.401880 18 H 4.265959 3.402337 3.870748 1.080507 2.143450 19 H 6.665548 4.750988 4.479162 2.591753 3.977839 20 H 7.797354 4.767660 4.010092 3.304382 4.483860 21 H 2.496465 2.493331 3.877402 3.321476 2.045160 6 7 8 9 10 6 C 0.000000 7 C 1.408769 0.000000 8 C 5.205780 4.449578 0.000000 9 N 2.430523 1.371772 5.321579 0.000000 10 N 4.193160 3.745323 1.374539 4.871082 0.000000 11 O 5.288983 4.257761 1.224706 4.839883 2.299390 12 Cl 1.764831 2.746740 6.951056 3.024398 5.957517 13 H 7.149465 6.456372 2.137763 7.291561 3.139094 14 H 7.202826 6.457263 2.138233 7.261867 3.174209 15 H 6.721898 6.287606 2.210032 7.338968 2.558597 16 H 3.394066 3.907516 3.983531 5.278712 2.618722 17 H 2.141059 3.412525 5.851530 4.568453 4.548180 18 H 3.399779 2.159881 2.757203 2.644782 2.700877 19 H 3.313541 2.048902 5.163557 1.005698 4.963857 20 H 2.630052 2.053963 6.282365 1.006002 5.745562 21 H 4.674191 4.481457 2.030595 5.702424 1.008996 11 12 13 14 15 11 O 0.000000 12 Cl 6.945548 0.000000 13 H 2.718809 8.893796 0.000000 14 H 2.680966 8.947836 1.763722 0.000000 15 H 3.311270 8.479678 1.779149 1.780107 0.000000 16 H 4.830488 4.878466 5.382496 5.538673 4.366305 17 H 6.344983 2.850589 7.540304 7.669118 6.731033 18 H 2.208367 4.905718 4.724395 4.650284 4.895165 19 H 4.485815 4.004948 7.093278 6.968714 7.286336 20 H 5.834878 2.582325 8.273912 8.214330 8.250557 21 H 3.156860 6.405856 3.243055 3.286076 2.168310 16 17 18 19 20 16 H 0.000000 17 H 2.476065 0.000000 18 H 4.302033 4.954224 0.000000 19 H 5.822285 5.420231 2.408669 0.000000 20 H 5.838207 4.711262 3.632153 1.711170 0.000000 21 H 2.271856 4.568539 3.686157 5.878470 6.519545 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.589742 -0.340288 -0.010719 2 6 0 -0.005812 -1.694320 0.008334 3 6 0 -1.390598 -1.580995 0.027117 4 6 0 0.178373 0.725239 -0.052270 5 6 0 0.784303 -0.531955 -0.034544 6 6 0 -1.994485 -0.328566 0.008169 7 6 0 -1.224512 0.850732 -0.023858 8 6 0 3.181250 0.229685 0.024231 9 7 0 -1.802879 2.094380 0.000412 10 7 0 2.180722 -0.707987 -0.071018 11 8 0 2.990357 1.435371 0.123155 12 17 0 -3.755566 -0.215020 0.026320 13 1 0 5.091408 -0.090362 0.929160 14 1 0 5.145015 0.147027 -0.817691 15 1 0 4.635397 -1.424813 -0.155581 16 1 0 0.456536 -2.676234 0.033341 17 1 0 -2.010712 -2.468975 0.058366 18 1 0 0.796694 1.611300 -0.060627 19 1 0 -1.237516 2.886827 -0.252217 20 1 0 -2.790129 2.171407 -0.176913 21 1 0 2.480603 -1.665758 -0.175029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2457066 0.3842677 0.3290216 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.6791677104 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.215826717 A.U. after 16 cycles Convg = 0.5739D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003921917 RMS 0.000813022 Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 3.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00271 0.01469 0.01557 0.01942 0.01945 Eigenvalues --- 0.01952 0.01961 0.01966 0.01993 0.02049 Eigenvalues --- 0.02135 0.02276 0.02741 0.02811 0.03238 Eigenvalues --- 0.04684 0.07401 0.08114 0.15974 0.15997 Eigenvalues --- 0.16000 0.16001 0.16016 0.16022 0.16052 Eigenvalues --- 0.16141 0.16542 0.22413 0.23057 0.23631 Eigenvalues --- 0.24580 0.24994 0.25034 0.25214 0.25593 Eigenvalues --- 0.34031 0.34539 0.34588 0.34748 0.36378 Eigenvalues --- 0.39974 0.40427 0.41692 0.43632 0.43650 Eigenvalues --- 0.43799 0.44018 0.44170 0.44375 0.45955 Eigenvalues --- 0.59570 0.61120 0.61262 0.62335 0.65073 Eigenvalues --- 0.81479 0.958831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.892 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.98115 0.01885 Cosine: 0.892 > 0.500 Length: 1.120 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01876586 RMS(Int)= 0.00036918 Iteration 2 RMS(Cart)= 0.00037908 RMS(Int)= 0.00025038 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00025038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87210 0.00178 0.00014 -0.00200 -0.00186 2.87024 R2 2.06794 0.00020 0.00000 0.00010 0.00011 2.06804 R3 2.06751 -0.00007 -0.00000 0.00011 0.00011 2.06762 R4 2.06946 -0.00013 -0.00002 0.00024 0.00022 2.06968 R5 2.62585 -0.00005 0.00001 -0.00017 -0.00016 2.62570 R6 2.65721 -0.00038 -0.00001 -0.00073 -0.00073 2.65647 R7 2.05150 0.00094 0.00002 0.00025 0.00027 2.05177 R8 2.62775 -0.00009 -0.00002 0.00075 0.00073 2.62848 R9 2.04757 0.00103 0.00002 0.00046 0.00048 2.04805 R10 2.63751 -0.00041 -0.00002 -0.00080 -0.00082 2.63669 R11 2.66219 -0.00036 0.00002 -0.00131 -0.00130 2.66090 R12 2.04186 0.00103 0.00002 0.00087 0.00089 2.04275 R13 2.66063 0.00239 0.00010 -0.00073 -0.00063 2.66000 R14 2.66219 0.00017 0.00000 0.00048 0.00048 2.66267 R15 3.33505 0.00071 0.00017 -0.00461 -0.00445 3.33060 R16 2.59227 0.00392 -0.00009 0.00641 0.00632 2.59859 R17 2.59750 0.00223 0.00009 -0.00097 -0.00087 2.59663 R18 2.31436 -0.00157 -0.00005 0.00022 0.00017 2.31453 R19 1.90049 0.00231 0.00000 0.00182 0.00182 1.90232 R20 1.90107 0.00234 0.00000 0.00184 0.00184 1.90291 R21 1.90673 0.00121 0.00002 0.00024 0.00026 1.90698 A1 1.89594 0.00013 0.00007 -0.00333 -0.00326 1.89268 A2 1.89680 -0.00013 -0.00011 0.00415 0.00404 1.90085 A3 1.99662 0.00009 -0.00003 0.00121 0.00118 1.99780 A4 1.87455 -0.00016 -0.00001 -0.00060 -0.00060 1.87394 A5 1.89725 -0.00007 0.00006 -0.00162 -0.00156 1.89568 A6 1.89904 0.00012 0.00001 0.00007 0.00008 1.89912 A7 2.08631 -0.00028 -0.00004 -0.00011 -0.00015 2.08616 A8 2.09195 0.00028 0.00002 0.00066 0.00068 2.09263 A9 2.10490 0.00000 0.00002 -0.00055 -0.00053 2.10437 A10 2.10141 -0.00013 -0.00003 0.00057 0.00054 2.10196 A11 2.09891 0.00020 0.00003 -0.00037 -0.00034 2.09857 A12 2.08286 -0.00006 -0.00000 -0.00021 -0.00021 2.08265 A13 2.10867 -0.00009 -0.00003 0.00077 0.00074 2.10941 A14 2.08325 -0.00004 -0.00004 0.00107 0.00104 2.08429 A15 2.09089 0.00014 0.00007 -0.00181 -0.00173 2.08916 A16 2.09560 0.00051 0.00007 -0.00026 -0.00019 2.09541 A17 2.04288 0.00075 0.00001 0.00483 0.00484 2.04772 A18 2.14465 -0.00127 -0.00008 -0.00457 -0.00464 2.14001 A19 2.11404 0.00022 0.00007 -0.00125 -0.00119 2.11286 A20 2.08422 -0.00005 -0.00003 0.00055 0.00052 2.08475 A21 2.08492 -0.00017 -0.00004 0.00071 0.00066 2.08558 A22 2.06027 -0.00023 -0.00004 0.00024 0.00020 2.06048 A23 2.09552 0.00027 0.00003 -0.00010 -0.00007 2.09545 A24 2.12714 -0.00004 0.00001 -0.00027 -0.00027 2.12687 A25 2.00110 -0.00016 -0.00004 0.00236 0.00230 2.00340 A26 2.11239 0.00128 0.00008 0.00173 0.00178 2.11417 A27 2.16968 -0.00112 -0.00004 -0.00417 -0.00423 2.16544 A28 2.06337 -0.00023 0.00049 -0.01497 -0.01574 2.04763 A29 2.07152 -0.00016 0.00050 -0.01509 -0.01584 2.05568 A30 2.03428 -0.00034 0.00052 -0.01693 -0.01793 2.01636 A31 2.25862 -0.00160 -0.00006 -0.00807 -0.00818 2.25044 A32 1.99998 0.00060 -0.00001 0.00425 0.00420 2.00418 A33 2.02455 0.00100 0.00006 0.00367 0.00368 2.02823 D1 -2.07459 0.00009 0.00016 -0.00748 -0.00734 -2.08192 D2 1.07340 -0.00028 0.00002 0.00523 0.00525 1.07865 D3 2.17422 0.00028 0.00019 -0.00722 -0.00704 2.16718 D4 -0.96098 -0.00009 0.00005 0.00549 0.00555 -0.95543 D5 0.04834 0.00016 0.00027 -0.01122 -0.01096 0.03737 D6 -3.08686 -0.00022 0.00013 0.00149 0.00163 -3.08523 D7 -0.00366 -0.00002 0.00008 -0.00131 -0.00123 -0.00489 D8 3.13971 -0.00006 0.00002 -0.00172 -0.00170 3.13801 D9 3.13100 0.00008 0.00020 -0.00126 -0.00106 3.12994 D10 -0.00882 0.00004 0.00015 -0.00167 -0.00153 -0.01035 D11 0.00472 -0.00001 -0.00000 -0.00055 -0.00055 0.00417 D12 -3.12633 -0.00004 -0.00013 -0.00151 -0.00164 -3.12797 D13 -3.12988 -0.00011 -0.00013 -0.00060 -0.00073 -3.13061 D14 0.02226 -0.00014 -0.00025 -0.00157 -0.00182 0.02043 D15 -0.00534 0.00004 0.00001 0.00085 0.00086 -0.00448 D16 3.13741 -0.00000 0.00001 -0.00091 -0.00090 3.13651 D17 3.13449 0.00008 0.00006 0.00126 0.00132 3.13581 D18 -0.00594 0.00004 0.00006 -0.00050 -0.00044 -0.00638 D19 0.00318 0.00002 -0.00015 0.00290 0.00275 0.00593 D20 3.13359 0.00007 -0.00002 0.00398 0.00396 3.13755 D21 3.11543 0.00021 0.00014 0.00438 0.00453 3.11996 D22 -0.03734 0.00026 0.00028 0.00546 0.00574 -0.03160 D23 -0.01181 0.00000 0.00023 -0.00331 -0.00308 -0.01490 D24 3.10599 -0.00006 0.00040 -0.00907 -0.00867 3.09733 D25 -3.12394 -0.00019 -0.00007 -0.00485 -0.00491 -3.12885 D26 -0.00613 -0.00025 0.00011 -0.01060 -0.01049 -0.01663 D27 -3.00933 -0.00056 -0.00244 0.00986 0.00743 -3.00191 D28 0.12274 -0.00073 -0.00150 -0.01073 -0.01223 0.11051 D29 0.14313 -0.00061 -0.00256 0.00884 0.00627 0.14940 D30 -3.00799 -0.00078 -0.00163 -0.01175 -0.01338 -3.02137 D31 0.01294 -0.00003 -0.00016 0.00144 0.00128 0.01422 D32 -3.10441 0.00003 -0.00034 0.00730 0.00696 -3.09745 D33 -3.12982 0.00001 -0.00016 0.00320 0.00304 -3.12678 D34 0.03602 0.00007 -0.00034 0.00907 0.00873 0.04474 D35 0.28601 0.00065 -0.00210 0.04176 0.03929 0.32530 D36 2.91629 -0.00095 0.00220 -0.06061 -0.05803 2.85826 D37 -2.88031 0.00059 -0.00191 0.03579 0.03350 -2.84681 D38 -0.25003 -0.00101 0.00238 -0.06658 -0.06382 -0.31385 D39 3.10806 -0.00010 0.00130 -0.02559 -0.02431 3.08375 D40 -0.02390 0.00008 0.00035 -0.00476 -0.00443 -0.02833 D41 -0.04017 0.00030 0.00144 -0.03875 -0.03729 -0.07746 D42 3.11106 0.00047 0.00049 -0.01792 -0.01741 3.09364 Item Value Threshold Converged? Maximum Force 0.003922 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.061668 0.001800 NO RMS Displacement 0.018870 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.796378 0.000000 3 C 6.109874 1.389459 0.000000 4 C 4.525210 2.426474 2.789414 0.000000 5 C 3.807718 1.405745 2.414955 1.395276 0.000000 6 C 6.579383 2.413129 1.390932 2.415452 2.786944 7 C 5.921972 2.821679 2.437670 1.408087 2.438245 8 C 1.518866 3.721782 4.912439 3.029750 2.510133 9 N 6.823235 4.196152 3.701487 2.411115 3.689169 10 N 2.438230 2.402949 3.679473 2.458707 1.407610 11 O 2.393898 4.324080 5.302710 2.878197 2.947160 12 Cl 8.338493 4.029508 2.729731 4.043213 4.549359 13 H 1.094361 5.423532 6.705844 5.049404 4.426465 14 H 1.094136 5.539901 6.819536 5.053886 4.484235 15 H 1.095226 4.664683 6.042537 4.944689 3.958185 16 H 4.760784 1.085750 2.147893 3.413035 2.169693 17 H 6.941543 2.149867 1.083780 3.873137 3.401490 18 H 4.246116 3.402428 3.870235 1.080978 2.144084 19 H 6.638802 4.743370 4.472129 2.585285 3.970484 20 H 7.772614 4.760761 4.005169 3.296256 4.475622 21 H 2.501952 2.501777 3.885783 3.321322 2.047619 6 7 8 9 10 6 C 0.000000 7 C 1.409026 0.000000 8 C 5.195984 4.434344 0.000000 9 N 2.433480 1.375117 5.304516 0.000000 10 N 4.193476 3.742416 1.374078 4.869475 0.000000 11 O 5.264500 4.227170 1.224798 4.805294 2.296491 12 Cl 1.762478 2.745370 6.938052 3.025477 5.955524 13 H 7.130867 6.426782 2.134541 7.252227 3.140091 14 H 7.205702 6.453792 2.140389 7.256401 3.174634 15 H 6.727926 6.285121 2.210052 7.333586 2.561140 16 H 3.395020 3.907358 3.987955 5.281657 2.623300 17 H 2.141489 3.412657 5.848926 4.571729 4.550897 18 H 3.399415 2.158590 2.738952 2.644498 2.696217 19 H 3.307791 2.043284 5.138427 1.006663 4.952124 20 H 2.626148 2.048360 6.256888 1.006976 5.733622 21 H 4.681026 4.483868 2.032546 5.706127 1.009133 11 12 13 14 15 11 O 0.000000 12 Cl 6.916392 0.000000 13 H 2.718450 8.870283 0.000000 14 H 2.683527 8.948458 1.763422 0.000000 15 H 3.312026 8.484230 1.778292 1.780298 0.000000 16 H 4.827708 4.877547 5.396677 5.550242 4.385470 17 H 6.330209 2.849966 7.539841 7.678587 6.747017 18 H 2.175083 4.903071 4.689671 4.639514 4.883468 19 H 4.444448 4.000505 7.048016 6.951607 7.270135 20 H 5.792470 2.584313 8.232924 8.196790 8.237689 21 H 3.156524 6.411081 3.252412 3.287946 2.175856 16 17 18 19 20 16 H 0.000000 17 H 2.476507 0.000000 18 H 4.302147 4.953976 0.000000 19 H 5.814571 5.413758 2.401864 0.000000 20 H 5.831562 4.707978 3.622713 1.703260 0.000000 21 H 2.281921 4.578314 3.683541 5.870450 6.512955 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.586491 -0.326912 0.017877 2 6 0 -0.008743 -1.701219 -0.000650 3 6 0 -1.392947 -1.582641 0.022035 4 6 0 0.183944 0.716964 -0.055790 5 6 0 0.785330 -0.541985 -0.042406 6 6 0 -1.992887 -0.327807 0.009554 7 6 0 -1.217564 0.848334 -0.020779 8 6 0 3.173130 0.229263 0.023585 9 7 0 -1.791569 2.097317 0.018027 10 7 0 2.181578 -0.716235 -0.081054 11 8 0 2.967149 1.434450 0.095876 12 17 0 -3.751140 -0.207769 0.031136 13 1 0 5.068843 -0.056304 0.962194 14 1 0 5.152598 0.151568 -0.786929 15 1 0 4.645858 -1.413463 -0.106228 16 1 0 0.450614 -2.684786 0.020303 17 1 0 -2.016264 -2.468769 0.050895 18 1 0 0.804690 1.601864 -0.067607 19 1 0 -1.221165 2.876951 -0.265135 20 1 0 -2.770275 2.171272 -0.207065 21 1 0 2.486718 -1.673419 -0.176117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2429606 0.3857986 0.3300692 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 744.2462016866 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.215971690 A.U. after 11 cycles Convg = 0.9047D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003542597 RMS 0.000893689 Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00347 0.01159 0.01524 0.01942 0.01945 Eigenvalues --- 0.01947 0.01960 0.01966 0.01985 0.02048 Eigenvalues --- 0.02133 0.02285 0.02743 0.02815 0.03198 Eigenvalues --- 0.04984 0.07469 0.08103 0.15976 0.15995 Eigenvalues --- 0.15998 0.16001 0.16009 0.16042 0.16049 Eigenvalues --- 0.16140 0.16946 0.22420 0.23299 0.23622 Eigenvalues --- 0.24628 0.24988 0.25024 0.25253 0.25541 Eigenvalues --- 0.34515 0.34584 0.34737 0.36067 0.38606 Eigenvalues --- 0.40299 0.40591 0.42701 0.43641 0.43676 Eigenvalues --- 0.43806 0.44019 0.44357 0.44977 0.47286 Eigenvalues --- 0.60217 0.61188 0.61360 0.62136 0.64732 Eigenvalues --- 0.86286 0.958131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.680 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.25981 -0.25981 Cosine: 0.680 > 0.500 Length: 1.473 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01264445 RMS(Int)= 0.00028007 Iteration 2 RMS(Cart)= 0.00023070 RMS(Int)= 0.00022940 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00022940 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87024 0.00201 -0.00048 0.00059 0.00011 2.87035 R2 2.06804 0.00026 0.00003 0.00026 0.00029 2.06833 R3 2.06762 -0.00015 0.00003 -0.00004 -0.00001 2.06761 R4 2.06968 -0.00019 0.00006 -0.00014 -0.00009 2.06959 R5 2.62570 -0.00003 -0.00004 -0.00010 -0.00014 2.62556 R6 2.65647 -0.00017 -0.00019 -0.00046 -0.00066 2.65582 R7 2.05177 0.00086 0.00007 0.00073 0.00080 2.05257 R8 2.62848 -0.00035 0.00019 -0.00011 0.00008 2.62856 R9 2.04805 0.00086 0.00013 0.00077 0.00089 2.04894 R10 2.63669 0.00055 -0.00021 0.00056 0.00035 2.63704 R11 2.66090 -0.00010 -0.00034 -0.00076 -0.00110 2.65980 R12 2.04275 0.00040 0.00023 0.00040 0.00063 2.04338 R13 2.66000 0.00345 -0.00016 0.00197 0.00181 2.66180 R14 2.66267 -0.00031 0.00013 -0.00047 -0.00034 2.66233 R15 3.33060 0.00153 -0.00115 -0.00038 -0.00153 3.32907 R16 2.59859 0.00354 0.00164 0.00575 0.00739 2.60599 R17 2.59663 0.00338 -0.00023 0.00172 0.00149 2.59812 R18 2.31453 -0.00150 0.00005 -0.00053 -0.00048 2.31405 R19 1.90232 0.00228 0.00047 0.00231 0.00278 1.90510 R20 1.90291 0.00232 0.00048 0.00232 0.00280 1.90571 R21 1.90698 0.00110 0.00007 0.00065 0.00071 1.90770 A1 1.89268 0.00055 -0.00085 -0.00048 -0.00133 1.89135 A2 1.90085 -0.00056 0.00105 0.00053 0.00157 1.90242 A3 1.99780 -0.00016 0.00031 -0.00016 0.00014 1.99794 A4 1.87394 -0.00012 -0.00016 -0.00053 -0.00069 1.87326 A5 1.89568 -0.00006 -0.00041 -0.00020 -0.00061 1.89508 A6 1.89912 0.00035 0.00002 0.00081 0.00083 1.89994 A7 2.08616 0.00007 -0.00004 0.00043 0.00039 2.08655 A8 2.09263 0.00002 0.00018 0.00007 0.00024 2.09287 A9 2.10437 -0.00009 -0.00014 -0.00049 -0.00063 2.10375 A10 2.10196 -0.00013 0.00014 0.00001 0.00015 2.10211 A11 2.09857 0.00019 -0.00009 0.00026 0.00018 2.09875 A12 2.08265 -0.00007 -0.00005 -0.00027 -0.00032 2.08233 A13 2.10941 -0.00024 0.00019 0.00004 0.00024 2.10964 A14 2.08429 -0.00004 0.00027 0.00042 0.00068 2.08497 A15 2.08916 0.00028 -0.00045 -0.00036 -0.00081 2.08835 A16 2.09541 -0.00003 -0.00005 -0.00060 -0.00065 2.09477 A17 2.04772 -0.00130 0.00126 -0.00120 0.00005 2.04778 A18 2.14001 0.00133 -0.00121 0.00180 0.00060 2.14061 A19 2.11286 0.00027 -0.00031 -0.00041 -0.00071 2.11214 A20 2.08475 -0.00017 0.00014 0.00010 0.00023 2.08498 A21 2.08558 -0.00010 0.00017 0.00031 0.00048 2.08606 A22 2.06048 0.00005 0.00005 0.00053 0.00058 2.06105 A23 2.09545 0.00014 -0.00002 0.00001 -0.00002 2.09543 A24 2.12687 -0.00019 -0.00007 -0.00065 -0.00073 2.12614 A25 2.00340 -0.00119 0.00060 -0.00156 -0.00097 2.00243 A26 2.11417 0.00021 0.00046 0.00016 0.00062 2.11479 A27 2.16544 0.00100 -0.00110 0.00151 0.00041 2.16585 A28 2.04763 -0.00035 -0.00409 -0.00879 -0.01399 2.03364 A29 2.05568 -0.00007 -0.00412 -0.00771 -0.01293 2.04274 A30 2.01636 -0.00026 -0.00466 -0.00988 -0.01595 2.00041 A31 2.25044 0.00171 -0.00213 0.00202 -0.00015 2.25029 A32 2.00418 -0.00109 0.00109 -0.00126 -0.00021 2.00397 A33 2.02823 -0.00063 0.00096 -0.00098 -0.00007 2.02816 D1 -2.08192 0.00032 -0.00191 0.00241 0.00050 -2.08143 D2 1.07865 -0.00059 0.00137 -0.00425 -0.00288 1.07577 D3 2.16718 0.00047 -0.00183 0.00302 0.00119 2.16837 D4 -0.95543 -0.00044 0.00144 -0.00363 -0.00218 -0.95761 D5 0.03737 0.00054 -0.00285 0.00169 -0.00116 0.03621 D6 -3.08523 -0.00037 0.00042 -0.00497 -0.00454 -3.08977 D7 -0.00489 -0.00001 -0.00032 0.00029 -0.00003 -0.00492 D8 3.13801 -0.00004 -0.00044 -0.00023 -0.00067 3.13734 D9 3.12994 0.00009 -0.00028 0.00114 0.00087 3.13081 D10 -0.01035 0.00006 -0.00040 0.00063 0.00023 -0.01012 D11 0.00417 -0.00003 -0.00014 -0.00229 -0.00243 0.00174 D12 -3.12797 -0.00002 -0.00043 -0.00261 -0.00304 -3.13100 D13 -3.13061 -0.00012 -0.00019 -0.00315 -0.00334 -3.13395 D14 0.02043 -0.00012 -0.00047 -0.00347 -0.00395 0.01649 D15 -0.00448 0.00004 0.00022 0.00151 0.00174 -0.00274 D16 3.13651 0.00000 -0.00023 -0.00027 -0.00050 3.13601 D17 3.13581 0.00007 0.00034 0.00203 0.00237 3.13819 D18 -0.00638 0.00003 -0.00011 0.00025 0.00013 -0.00624 D19 0.00593 0.00002 0.00071 0.00252 0.00323 0.00916 D20 3.13755 0.00000 0.00103 0.00284 0.00387 3.14142 D21 3.11996 0.00021 0.00118 0.00675 0.00793 3.12789 D22 -0.03160 0.00019 0.00149 0.00707 0.00857 -0.02304 D23 -0.01490 0.00002 -0.00080 -0.00074 -0.00154 -0.01643 D24 3.09733 -0.00003 -0.00225 -0.00509 -0.00734 3.08999 D25 -3.12885 -0.00016 -0.00128 -0.00500 -0.00627 -3.13512 D26 -0.01663 -0.00021 -0.00273 -0.00935 -0.01207 -0.02870 D27 -3.00191 -0.00051 0.00193 -0.00891 -0.00698 -3.00889 D28 0.11051 -0.00064 -0.00318 -0.01880 -0.02198 0.08853 D29 0.14940 -0.00050 0.00163 -0.00922 -0.00759 0.14181 D30 -3.02137 -0.00063 -0.00348 -0.01912 -0.02260 -3.04396 D31 0.01422 -0.00005 0.00033 -0.00128 -0.00095 0.01326 D32 -3.09745 -0.00000 0.00181 0.00314 0.00495 -3.09250 D33 -3.12678 -0.00000 0.00079 0.00050 0.00129 -3.12549 D34 0.04474 0.00004 0.00227 0.00492 0.00719 0.05193 D35 0.32530 0.00054 0.01021 0.01849 0.02831 0.35360 D36 2.85826 -0.00067 -0.01508 -0.02878 -0.04346 2.81480 D37 -2.84681 0.00049 0.00870 0.01399 0.02231 -2.82450 D38 -0.31385 -0.00072 -0.01658 -0.03327 -0.04947 -0.36331 D39 3.08375 -0.00002 -0.00632 -0.01095 -0.01727 3.06648 D40 -0.02833 0.00011 -0.00115 -0.00094 -0.00209 -0.03043 D41 -0.07746 0.00091 -0.00969 -0.00410 -0.01378 -0.09124 D42 3.09364 0.00104 -0.00452 0.00592 0.00140 3.09504 Item Value Threshold Converged? Maximum Force 0.003543 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.059557 0.001800 NO RMS Displacement 0.012661 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.796144 0.000000 3 C 6.109630 1.389385 0.000000 4 C 4.526729 2.425880 2.788812 0.000000 5 C 3.808200 1.405398 2.414867 1.395459 0.000000 6 C 6.579906 2.413203 1.390972 2.415215 2.787374 7 C 5.922498 2.820905 2.437055 1.407505 2.438060 8 C 1.518924 3.723311 4.913978 3.031343 2.511617 9 N 6.826391 4.199115 3.704360 2.413975 3.692547 10 N 2.438177 2.403510 3.680254 2.460108 1.408566 11 O 2.394147 4.326419 5.305311 2.880225 2.949126 12 Cl 8.338152 4.028880 2.729219 4.042252 4.548974 13 H 1.094513 5.421608 6.701105 5.040861 4.422190 14 H 1.094132 5.542189 6.824416 5.065775 4.490043 15 H 1.095180 4.663034 6.040988 4.946104 3.957979 16 H 4.759685 1.086173 2.148325 3.412779 2.169350 17 H 6.941421 2.150298 1.084251 3.873003 3.401814 18 H 4.249319 3.402550 3.870039 1.081312 2.144940 19 H 6.637260 4.737466 4.466847 2.580305 3.965374 20 H 7.768357 4.756011 4.002202 3.290560 4.470378 21 H 2.501629 2.501496 3.886000 3.323541 2.048635 6 7 8 9 10 6 C 0.000000 7 C 1.408844 0.000000 8 C 5.197721 4.435350 0.000000 9 N 2.436236 1.379030 5.307799 0.000000 10 N 4.194876 3.743286 1.374868 4.873598 0.000000 11 O 5.267185 4.228988 1.224541 4.808626 2.297224 12 Cl 1.761667 2.744870 6.938972 3.026441 5.956114 13 H 7.122604 6.415972 2.133723 7.239993 3.139269 14 H 7.215330 6.465911 2.141593 7.274479 3.176084 15 H 6.727718 6.285390 2.210166 7.337175 2.560560 16 H 3.395566 3.907021 3.989251 5.285041 2.623068 17 H 2.141714 3.412489 5.850968 4.574722 4.551947 18 H 3.399132 2.157843 2.741234 2.645625 2.698359 19 H 3.303613 2.039495 5.135179 1.008134 4.948321 20 H 2.624429 2.045282 6.252134 1.008456 5.728852 21 H 4.682550 4.485392 2.033511 5.711373 1.009510 11 12 13 14 15 11 O 0.000000 12 Cl 6.918378 0.000000 13 H 2.716735 8.860036 0.000000 14 H 2.686112 8.958302 1.763095 0.000000 15 H 3.312210 8.483138 1.777990 1.780784 0.000000 16 H 4.830040 4.877470 5.398748 5.547293 4.382068 17 H 6.333495 2.849582 7.536963 7.681995 6.745163 18 H 2.177212 4.901840 4.681599 4.654280 4.886924 19 H 4.441449 3.997773 7.033253 6.964438 7.268922 20 H 5.788089 2.587264 8.218017 8.203836 8.233578 21 H 3.157392 6.411814 3.252002 3.288328 2.174800 16 17 18 19 20 16 H 0.000000 17 H 2.477273 0.000000 18 H 4.302663 4.954253 0.000000 19 H 5.808871 5.408968 2.396359 0.000000 20 H 5.827196 4.706173 3.615636 1.697123 0.000000 21 H 2.279312 4.578315 3.686876 5.868284 6.509449 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.586294 -0.328631 0.038848 2 6 0 -0.009080 -1.700957 -0.008575 3 6 0 -1.393201 -1.582709 0.016309 4 6 0 0.182967 0.716848 -0.055804 5 6 0 0.785024 -0.542016 -0.045974 6 6 0 -1.993550 -0.327979 0.010327 7 6 0 -1.217912 0.847797 -0.017616 8 6 0 3.174097 0.230291 0.017999 9 7 0 -1.793496 2.099919 0.033534 10 7 0 2.182253 -0.716411 -0.083312 11 8 0 2.968975 1.436350 0.071365 12 17 0 -3.750987 -0.208236 0.033784 13 1 0 5.056272 -0.043102 0.985184 14 1 0 5.164969 0.135389 -0.765481 15 1 0 4.644968 -1.417257 -0.065423 16 1 0 0.450852 -2.684831 0.006480 17 1 0 -2.016786 -2.469344 0.041248 18 1 0 0.802850 1.602696 -0.071757 19 1 0 -1.220281 2.871581 -0.270270 20 1 0 -2.764667 2.169149 -0.229180 21 1 0 2.487657 -1.675500 -0.160682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2409041 0.3857086 0.3299497 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 744.1059315618 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.216126808 A.U. after 11 cycles Convg = 0.8279D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002830563 RMS 0.000726739 Step number 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 9.23D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00554 0.00809 0.01520 0.01942 0.01944 Eigenvalues --- 0.01947 0.01960 0.01966 0.01982 0.02049 Eigenvalues --- 0.02131 0.02282 0.02751 0.02832 0.03228 Eigenvalues --- 0.04484 0.07497 0.08081 0.15939 0.15988 Eigenvalues --- 0.15998 0.16000 0.16009 0.16045 0.16071 Eigenvalues --- 0.16181 0.16981 0.22435 0.23391 0.23583 Eigenvalues --- 0.24525 0.24902 0.25001 0.25099 0.25449 Eigenvalues --- 0.34496 0.34592 0.34701 0.35805 0.38775 Eigenvalues --- 0.39542 0.40477 0.43030 0.43560 0.43658 Eigenvalues --- 0.43807 0.44039 0.44339 0.44613 0.49047 Eigenvalues --- 0.56175 0.60916 0.61231 0.61550 0.63268 Eigenvalues --- 0.69404 0.951031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.262 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03720923 RMS(Int)= 0.00090340 Iteration 2 RMS(Cart)= 0.00107264 RMS(Int)= 0.00015913 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00015913 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87035 0.00197 0.00000 0.00424 0.00424 2.87459 R2 2.06833 0.00018 0.00000 0.00059 0.00059 2.06892 R3 2.06761 -0.00014 0.00000 -0.00013 -0.00013 2.06748 R4 2.06959 -0.00019 0.00000 -0.00061 -0.00061 2.06899 R5 2.62556 0.00001 0.00000 -0.00003 -0.00004 2.62552 R6 2.65582 0.00000 0.00000 -0.00121 -0.00121 2.65461 R7 2.05257 0.00059 0.00000 0.00214 0.00214 2.05471 R8 2.62856 -0.00027 0.00000 -0.00030 -0.00030 2.62826 R9 2.04894 0.00054 0.00000 0.00219 0.00219 2.05113 R10 2.63704 0.00048 0.00000 0.00037 0.00038 2.63741 R11 2.65980 -0.00004 0.00000 -0.00211 -0.00210 2.65770 R12 2.04338 0.00020 0.00000 0.00170 0.00170 2.04508 R13 2.66180 0.00256 0.00000 0.00544 0.00544 2.66725 R14 2.66233 -0.00038 0.00000 -0.00093 -0.00093 2.66140 R15 3.32907 0.00171 0.00000 0.00138 0.00138 3.33045 R16 2.60599 0.00239 0.00000 0.01340 0.01340 2.61939 R17 2.59812 0.00283 0.00000 0.00529 0.00529 2.60341 R18 2.31405 -0.00136 0.00000 -0.00227 -0.00227 2.31178 R19 1.90510 0.00171 0.00000 0.00598 0.00598 1.91108 R20 1.90571 0.00172 0.00000 0.00593 0.00593 1.91164 R21 1.90770 0.00075 0.00000 0.00195 0.00195 1.90964 A1 1.89135 0.00057 0.00000 -0.00054 -0.00054 1.89081 A2 1.90242 -0.00064 0.00000 -0.00019 -0.00019 1.90224 A3 1.99794 -0.00015 0.00000 -0.00010 -0.00010 1.99784 A4 1.87326 -0.00006 0.00000 -0.00150 -0.00150 1.87175 A5 1.89508 -0.00003 0.00000 0.00043 0.00043 1.89550 A6 1.89994 0.00032 0.00000 0.00179 0.00179 1.90173 A7 2.08655 0.00005 0.00000 0.00002 0.00002 2.08657 A8 2.09287 -0.00005 0.00000 0.00047 0.00047 2.09334 A9 2.10375 0.00000 0.00000 -0.00046 -0.00047 2.10327 A10 2.10211 -0.00020 0.00000 -0.00062 -0.00063 2.10148 A11 2.09875 0.00018 0.00000 0.00110 0.00110 2.09985 A12 2.08233 0.00001 0.00000 -0.00048 -0.00047 2.08185 A13 2.10964 -0.00032 0.00000 -0.00088 -0.00090 2.10874 A14 2.08497 -0.00013 0.00000 0.00017 0.00013 2.08510 A15 2.08835 0.00045 0.00000 0.00101 0.00097 2.08932 A16 2.09477 0.00004 0.00000 0.00051 0.00052 2.09529 A17 2.04778 -0.00116 0.00000 -0.00010 -0.00011 2.04766 A18 2.14061 0.00112 0.00000 -0.00037 -0.00038 2.14023 A19 2.11214 0.00032 0.00000 0.00003 0.00003 2.11217 A20 2.08498 -0.00024 0.00000 -0.00033 -0.00033 2.08465 A21 2.08606 -0.00008 0.00000 0.00029 0.00029 2.08635 A22 2.06105 0.00010 0.00000 0.00098 0.00098 2.06203 A23 2.09543 0.00004 0.00000 0.00031 0.00029 2.09573 A24 2.12614 -0.00015 0.00000 -0.00150 -0.00151 2.12463 A25 2.00243 -0.00093 0.00000 -0.00288 -0.00290 1.99953 A26 2.11479 0.00020 0.00000 0.00356 0.00355 2.11834 A27 2.16585 0.00074 0.00000 -0.00053 -0.00055 2.16530 A28 2.03364 -0.00030 0.00000 -0.01535 -0.01609 2.01755 A29 2.04274 -0.00005 0.00000 -0.01283 -0.01356 2.02918 A30 2.00041 -0.00013 0.00000 -0.01742 -0.01841 1.98199 A31 2.25029 0.00155 0.00000 -0.00092 -0.00093 2.24936 A32 2.00397 -0.00100 0.00000 -0.00077 -0.00078 2.00318 A33 2.02816 -0.00055 0.00000 0.00139 0.00138 2.02954 D1 -2.08143 0.00025 0.00000 0.00462 0.00463 -2.07680 D2 1.07577 -0.00051 0.00000 -0.00536 -0.00536 1.07041 D3 2.16837 0.00036 0.00000 0.00681 0.00681 2.17519 D4 -0.95761 -0.00040 0.00000 -0.00317 -0.00318 -0.96079 D5 0.03621 0.00053 0.00000 0.00470 0.00471 0.04092 D6 -3.08977 -0.00023 0.00000 -0.00528 -0.00528 -3.09506 D7 -0.00492 -0.00001 0.00000 0.00025 0.00025 -0.00467 D8 3.13734 -0.00003 0.00000 -0.00194 -0.00195 3.13539 D9 3.13081 0.00008 0.00000 0.00622 0.00622 3.13703 D10 -0.01012 0.00006 0.00000 0.00403 0.00402 -0.00609 D11 0.00174 0.00001 0.00000 -0.00255 -0.00255 -0.00081 D12 -3.13100 0.00002 0.00000 -0.00809 -0.00809 -3.13910 D13 -3.13395 -0.00008 0.00000 -0.00857 -0.00856 3.14067 D14 0.01649 -0.00008 0.00000 -0.01410 -0.01410 0.00239 D15 -0.00274 0.00002 0.00000 0.00337 0.00337 0.00062 D16 3.13601 0.00000 0.00000 -0.00051 -0.00051 3.13550 D17 3.13819 0.00004 0.00000 0.00554 0.00554 -3.13946 D18 -0.00624 0.00002 0.00000 0.00167 0.00166 -0.00458 D19 0.00916 -0.00003 0.00000 0.00128 0.00128 0.01045 D20 3.14142 -0.00004 0.00000 0.00713 0.00713 -3.13464 D21 3.12789 0.00010 0.00000 0.01638 0.01638 -3.13892 D22 -0.02304 0.00008 0.00000 0.02222 0.02222 -0.00082 D23 -0.01643 0.00004 0.00000 0.00221 0.00222 -0.01422 D24 3.08999 0.00002 0.00000 -0.00473 -0.00473 3.08526 D25 -3.13512 -0.00008 0.00000 -0.01290 -0.01290 3.13517 D26 -0.02870 -0.00010 0.00000 -0.01984 -0.01985 -0.04854 D27 -3.00889 -0.00051 0.00000 -0.07345 -0.07345 -3.08234 D28 0.08853 -0.00050 0.00000 -0.08212 -0.08212 0.00641 D29 0.14181 -0.00050 0.00000 -0.07914 -0.07915 0.06266 D30 -3.04396 -0.00049 0.00000 -0.08782 -0.08782 -3.13178 D31 0.01326 -0.00003 0.00000 -0.00454 -0.00454 0.00872 D32 -3.09250 -0.00002 0.00000 0.00249 0.00248 -3.09002 D33 -3.12549 -0.00001 0.00000 -0.00066 -0.00066 -3.12615 D34 0.05193 0.00000 0.00000 0.00637 0.00637 0.05829 D35 0.35360 0.00035 0.00000 0.02042 0.02012 0.37372 D36 2.81480 -0.00038 0.00000 -0.05136 -0.05106 2.76374 D37 -2.82450 0.00034 0.00000 0.01327 0.01297 -2.81153 D38 -0.36331 -0.00039 0.00000 -0.05851 -0.05821 -0.42152 D39 3.06648 0.00023 0.00000 -0.00106 -0.00105 3.06542 D40 -0.03043 0.00023 0.00000 0.00777 0.00777 -0.02265 D41 -0.09124 0.00101 0.00000 0.00929 0.00928 -0.08196 D42 3.09504 0.00101 0.00000 0.01812 0.01811 3.11315 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.188892 0.001800 NO RMS Displacement 0.037207 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.803205 0.000000 3 C 6.116041 1.389366 0.000000 4 C 4.527927 2.425863 2.788918 0.000000 5 C 3.813074 1.404760 2.414313 1.395659 0.000000 6 C 6.583358 2.412615 1.390813 2.414551 2.786227 7 C 5.923195 2.819765 2.436509 1.406393 2.436643 8 C 1.521169 3.729893 4.919740 3.031215 2.516184 9 N 6.830970 4.204938 3.709856 2.419340 3.698204 10 N 2.440154 2.405344 3.682429 2.462560 1.411446 11 O 2.397512 4.330438 5.308649 2.877480 2.951288 12 Cl 8.342242 4.029004 2.729480 4.042130 4.548552 13 H 1.094827 5.441839 6.717068 5.024090 4.425348 14 H 1.094061 5.538816 6.823681 5.083663 4.497390 15 H 1.094860 4.667169 6.044750 4.947147 3.960942 16 H 4.768411 1.087308 2.149530 3.413621 2.169429 17 H 6.950578 2.151909 1.085412 3.874250 3.402713 18 H 4.247554 3.403280 3.871086 1.082209 2.145937 19 H 6.629555 4.733737 4.464665 2.576110 3.961107 20 H 7.762443 4.754096 4.003021 3.286460 4.466503 21 H 2.503617 2.501620 3.887065 3.327904 2.051521 6 7 8 9 10 6 C 0.000000 7 C 1.408353 0.000000 8 C 5.200420 4.435127 0.000000 9 N 2.440957 1.386123 5.311794 0.000000 10 N 4.196639 3.744546 1.377668 4.881228 0.000000 11 O 5.267517 4.226615 1.223341 4.810206 2.298360 12 Cl 1.762396 2.745339 6.942106 3.028103 5.958627 13 H 7.123046 6.401440 2.135514 7.218581 3.139679 14 H 7.222470 6.480951 2.143370 7.302216 3.180473 15 H 6.729549 6.285426 2.211849 7.342004 2.560645 16 H 3.396353 3.907057 3.997533 5.292100 2.623849 17 H 2.142237 3.412810 5.859230 4.580215 4.555457 18 H 3.399548 2.158177 2.737190 2.650633 2.700289 19 H 3.302503 2.038459 5.124192 1.011298 4.945956 20 H 2.627292 2.045876 6.243520 1.011596 5.726695 21 H 4.684578 4.487960 2.037683 5.720507 1.010540 11 12 13 14 15 11 O 0.000000 12 Cl 6.918882 0.000000 13 H 2.718760 8.860833 0.000000 14 H 2.691387 8.966235 1.762314 0.000000 15 H 3.314133 8.485791 1.778258 1.781602 0.000000 16 H 4.836064 4.878939 5.434083 5.534043 4.386705 17 H 6.339211 2.849318 7.562909 7.677822 6.751211 18 H 2.169395 4.902637 4.650516 4.679095 4.886402 19 H 4.423338 3.998880 6.993175 6.984446 7.264844 20 H 5.773132 2.595151 8.193384 8.213254 8.230195 21 H 3.160003 6.414726 3.249411 3.295657 2.174888 16 17 18 19 20 16 H 0.000000 17 H 2.479862 0.000000 18 H 4.303989 4.956437 0.000000 19 H 5.805699 5.407650 2.390894 0.000000 20 H 5.826125 4.708136 3.610033 1.692297 0.000000 21 H 2.275482 4.580020 3.691648 5.871581 6.512170 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.589176 -0.326838 0.061175 2 6 0 -0.011858 -1.703374 -0.018903 3 6 0 -1.395969 -1.583812 -0.002156 4 6 0 0.183519 0.714596 -0.026675 5 6 0 0.783488 -0.545517 -0.030756 6 6 0 -1.993971 -0.328168 0.008498 7 6 0 -1.216425 0.846070 0.001864 8 6 0 3.176095 0.232798 -0.001800 9 7 0 -1.794716 2.103785 0.073059 10 7 0 2.183766 -0.721590 -0.050730 11 8 0 2.968461 1.438337 -0.013003 12 17 0 -3.752091 -0.206044 0.020338 13 1 0 5.052435 0.011657 0.993622 14 1 0 5.174928 0.091797 -0.762602 15 1 0 4.646507 -1.419390 0.019184 16 1 0 0.447692 -2.688785 -0.022848 17 1 0 -2.022400 -2.470204 0.001321 18 1 0 0.805269 1.600296 -0.038417 19 1 0 -1.210689 2.871098 -0.231681 20 1 0 -2.752906 2.174467 -0.243489 21 1 0 2.489345 -1.684770 -0.060597 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2368412 0.3854839 0.3296277 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.7061121955 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.216349930 A.U. after 12 cycles Convg = 0.8512D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001992842 RMS 0.000460662 Step number 12 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00502 0.00852 0.01520 0.01942 0.01944 Eigenvalues --- 0.01955 0.01960 0.01966 0.01983 0.02048 Eigenvalues --- 0.02133 0.02288 0.02747 0.02821 0.03198 Eigenvalues --- 0.04188 0.07469 0.08088 0.15918 0.15977 Eigenvalues --- 0.16000 0.16001 0.16008 0.16046 0.16075 Eigenvalues --- 0.16184 0.16823 0.22422 0.23249 0.23513 Eigenvalues --- 0.24401 0.24870 0.24993 0.25068 0.25474 Eigenvalues --- 0.34409 0.34573 0.34650 0.35056 0.38358 Eigenvalues --- 0.39259 0.40435 0.43099 0.43595 0.43657 Eigenvalues --- 0.43805 0.44088 0.44391 0.44590 0.51598 Eigenvalues --- 0.57396 0.60980 0.61245 0.62329 0.63250 Eigenvalues --- 0.68949 0.950161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.771 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.22604 -0.22604 Cosine: 0.771 > 0.500 Length: 1.298 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01561571 RMS(Int)= 0.00011435 Iteration 2 RMS(Cart)= 0.00033481 RMS(Int)= 0.00003618 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87459 0.00077 0.00096 0.00165 0.00261 2.87721 R2 2.06892 0.00001 0.00013 -0.00008 0.00005 2.06898 R3 2.06748 -0.00008 -0.00003 -0.00008 -0.00011 2.06736 R4 2.06899 -0.00010 -0.00014 -0.00019 -0.00032 2.06866 R5 2.62552 0.00010 -0.00001 0.00018 0.00017 2.62569 R6 2.65461 0.00029 -0.00027 0.00040 0.00013 2.65474 R7 2.05471 -0.00017 0.00048 -0.00011 0.00038 2.05509 R8 2.62826 -0.00012 -0.00007 -0.00025 -0.00032 2.62794 R9 2.05113 -0.00027 0.00050 -0.00028 0.00022 2.05135 R10 2.63741 0.00058 0.00009 0.00037 0.00046 2.63787 R11 2.65770 0.00024 -0.00047 0.00043 -0.00004 2.65765 R12 2.04508 -0.00049 0.00038 -0.00036 0.00002 2.04510 R13 2.66725 0.00042 0.00123 0.00018 0.00141 2.66865 R14 2.66140 -0.00043 -0.00021 -0.00050 -0.00071 2.66069 R15 3.33045 0.00125 0.00031 0.00273 0.00304 3.33349 R16 2.61939 -0.00105 0.00303 -0.00219 0.00084 2.62023 R17 2.60341 0.00079 0.00120 0.00057 0.00177 2.60518 R18 2.31178 -0.00029 -0.00051 -0.00028 -0.00080 2.31098 R19 1.91108 -0.00026 0.00135 -0.00058 0.00077 1.91185 R20 1.91164 -0.00028 0.00134 -0.00061 0.00073 1.91237 R21 1.90964 -0.00021 0.00044 -0.00009 0.00035 1.91000 A1 1.89081 0.00048 -0.00012 0.00215 0.00203 1.89284 A2 1.90224 -0.00056 -0.00004 -0.00275 -0.00279 1.89945 A3 1.99784 -0.00021 -0.00002 -0.00066 -0.00069 1.99715 A4 1.87175 0.00006 -0.00034 0.00036 0.00002 1.87177 A5 1.89550 0.00004 0.00010 0.00115 0.00125 1.89675 A6 1.90173 0.00021 0.00040 -0.00016 0.00024 1.90197 A7 2.08657 0.00017 0.00000 0.00007 0.00008 2.08665 A8 2.09334 -0.00020 0.00011 -0.00046 -0.00036 2.09298 A9 2.10327 0.00003 -0.00011 0.00039 0.00028 2.10355 A10 2.10148 -0.00015 -0.00014 -0.00056 -0.00071 2.10077 A11 2.09985 0.00005 0.00025 0.00024 0.00049 2.10034 A12 2.08185 0.00010 -0.00011 0.00033 0.00022 2.08207 A13 2.10874 -0.00027 -0.00020 -0.00072 -0.00093 2.10782 A14 2.08510 -0.00014 0.00003 -0.00087 -0.00085 2.08425 A15 2.08932 0.00041 0.00022 0.00158 0.00179 2.09111 A16 2.09529 -0.00017 0.00012 0.00034 0.00046 2.09575 A17 2.04766 -0.00131 -0.00003 -0.00207 -0.00210 2.04556 A18 2.14023 0.00148 -0.00009 0.00173 0.00164 2.14187 A19 2.11217 0.00021 0.00001 0.00071 0.00071 2.11289 A20 2.08465 -0.00023 -0.00008 -0.00045 -0.00053 2.08412 A21 2.08635 0.00001 0.00006 -0.00026 -0.00019 2.08615 A22 2.06203 0.00022 0.00022 0.00018 0.00041 2.06244 A23 2.09573 -0.00015 0.00007 -0.00009 -0.00003 2.09570 A24 2.12463 -0.00007 -0.00034 -0.00007 -0.00041 2.12422 A25 1.99953 -0.00061 -0.00065 -0.00120 -0.00187 1.99767 A26 2.11834 -0.00045 0.00080 -0.00011 0.00068 2.11902 A27 2.16530 0.00107 -0.00012 0.00133 0.00120 2.16650 A28 2.01755 -0.00028 -0.00364 0.00333 -0.00048 2.01707 A29 2.02918 -0.00016 -0.00307 0.00348 0.00025 2.02944 A30 1.98199 0.00018 -0.00416 0.00543 0.00105 1.98304 A31 2.24936 0.00199 -0.00021 0.00331 0.00309 2.25245 A32 2.00318 -0.00109 -0.00018 -0.00174 -0.00193 2.00125 A33 2.02954 -0.00089 0.00031 -0.00107 -0.00078 2.02876 D1 -2.07680 0.00012 0.00105 0.00329 0.00433 -2.07247 D2 1.07041 -0.00023 -0.00121 -0.00112 -0.00234 1.06807 D3 2.17519 0.00008 0.00154 0.00316 0.00471 2.17989 D4 -0.96079 -0.00026 -0.00072 -0.00125 -0.00196 -0.96275 D5 0.04092 0.00038 0.00106 0.00591 0.00697 0.04789 D6 -3.09506 0.00004 -0.00119 0.00150 0.00030 -3.09476 D7 -0.00467 0.00001 0.00006 0.00097 0.00103 -0.00364 D8 3.13539 0.00001 -0.00044 0.00053 0.00009 3.13548 D9 3.13703 0.00004 0.00141 0.00194 0.00334 3.14037 D10 -0.00609 0.00004 0.00091 0.00149 0.00240 -0.00369 D11 -0.00081 0.00003 -0.00058 0.00066 0.00008 -0.00073 D12 -3.13910 0.00006 -0.00183 0.00067 -0.00115 -3.14025 D13 3.14067 -0.00000 -0.00194 -0.00031 -0.00225 3.13842 D14 0.00239 0.00003 -0.00319 -0.00029 -0.00348 -0.00110 D15 0.00062 -0.00002 0.00076 -0.00099 -0.00023 0.00039 D16 3.13550 -0.00001 -0.00012 -0.00046 -0.00058 3.13492 D17 -3.13946 -0.00002 0.00125 -0.00055 0.00070 -3.13876 D18 -0.00458 -0.00001 0.00038 -0.00002 0.00035 -0.00423 D19 0.01045 -0.00006 0.00029 -0.00230 -0.00201 0.00843 D20 -3.13464 -0.00010 0.00161 -0.00233 -0.00072 -3.13535 D21 -3.13892 -0.00009 0.00370 -0.00268 0.00102 -3.13790 D22 -0.00082 -0.00014 0.00502 -0.00270 0.00232 0.00150 D23 -0.01422 0.00004 0.00050 0.00226 0.00276 -0.01146 D24 3.08526 0.00004 -0.00107 0.00284 0.00177 3.08703 D25 3.13517 0.00008 -0.00292 0.00264 -0.00028 3.13489 D26 -0.04854 0.00008 -0.00449 0.00322 -0.00127 -0.04981 D27 -3.08234 -0.00030 -0.01660 -0.02061 -0.03721 -3.11955 D28 0.00641 -0.00007 -0.01856 -0.00863 -0.02720 -0.02079 D29 0.06266 -0.00026 -0.01789 -0.02059 -0.03848 0.02418 D30 -3.13178 -0.00003 -0.01985 -0.00861 -0.02846 3.12294 D31 0.00872 -0.00000 -0.00103 -0.00061 -0.00164 0.00709 D32 -3.09002 0.00000 0.00056 -0.00120 -0.00064 -3.09066 D33 -3.12615 -0.00001 -0.00015 -0.00114 -0.00129 -3.12744 D34 0.05829 -0.00000 0.00144 -0.00173 -0.00029 0.05800 D35 0.37372 0.00023 0.00455 -0.00521 -0.00073 0.37300 D36 2.76374 -0.00001 -0.01154 0.01221 0.00073 2.76447 D37 -2.81153 0.00024 0.00293 -0.00460 -0.00173 -2.81326 D38 -0.42152 -0.00001 -0.01316 0.01281 -0.00027 -0.42179 D39 3.06542 0.00050 -0.00024 0.01955 0.01931 3.08474 D40 -0.02265 0.00027 0.00176 0.00744 0.00919 -0.01346 D41 -0.08196 0.00085 0.00210 0.02409 0.02619 -0.05577 D42 3.11315 0.00062 0.00409 0.01198 0.01607 3.12922 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.084947 0.001800 NO RMS Displacement 0.015673 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.803028 0.000000 3 C 6.117433 1.389453 0.000000 4 C 4.534391 2.426455 2.789802 0.000000 5 C 3.815878 1.404827 2.414502 1.395902 0.000000 6 C 6.586891 2.412057 1.390645 2.414504 2.785505 7 C 5.929581 2.819459 2.436529 1.406370 2.436193 8 C 1.522552 3.731706 4.923106 3.037248 2.519554 9 N 6.840707 4.205106 3.709986 2.419682 3.698441 10 N 2.440651 2.404498 3.682244 2.464533 1.412191 11 O 2.398856 4.334735 5.315639 2.887047 2.956342 12 Cl 8.347689 4.029926 2.730373 4.043466 4.549441 13 H 1.094856 5.451791 6.730097 5.033190 4.433136 14 H 1.094002 5.530163 6.815786 5.089066 4.496142 15 H 1.094688 4.662998 6.041276 4.950118 3.960768 16 H 4.765288 1.087507 2.149557 3.414422 2.169823 17 H 6.950866 2.152380 1.085529 3.875248 3.403176 18 H 4.255308 3.403436 3.871970 1.082221 2.145644 19 H 6.637866 4.733924 4.465132 2.576078 3.961143 20 H 7.769869 4.754268 4.003130 3.287310 4.466893 21 H 2.502234 2.498258 3.883927 3.328699 2.051114 6 7 8 9 10 6 C 0.000000 7 C 1.407978 0.000000 8 C 5.204861 4.441281 0.000000 9 N 2.440732 1.386566 5.320197 0.000000 10 N 4.196569 3.745689 1.378602 4.883568 0.000000 11 O 5.276425 4.237536 1.222920 4.824219 2.299560 12 Cl 1.764006 2.746319 6.948416 3.028069 5.960149 13 H 7.136551 6.414075 2.138245 7.233195 3.140026 14 H 7.218902 6.483912 2.142487 7.310841 3.181001 15 H 6.728077 6.287231 2.212477 7.346838 2.559654 16 H 3.395969 3.906955 3.997453 5.292510 2.622238 17 H 2.142316 3.412864 5.862128 4.580169 4.555153 18 H 3.400082 2.159264 2.743212 2.652636 2.701984 19 H 3.302642 2.038881 5.130281 1.011707 4.948367 20 H 2.627467 2.046736 6.249913 1.011982 5.729028 21 H 4.681876 4.487083 2.038191 5.720743 1.010727 11 12 13 14 15 11 O 0.000000 12 Cl 6.930112 0.000000 13 H 2.721329 8.877815 0.000000 14 H 2.691091 8.963583 1.762304 0.000000 15 H 3.314618 8.485685 1.778939 1.781568 0.000000 16 H 4.837976 4.879852 5.442891 5.520422 4.379628 17 H 6.345734 2.849782 7.576818 7.666876 6.746347 18 H 2.179846 4.904718 4.656081 4.690550 4.891114 19 H 4.433483 3.999634 7.002746 6.994098 7.269611 20 H 5.784112 2.594754 8.206780 8.217740 8.233157 21 H 3.160725 6.413362 3.244061 3.298030 2.172160 16 17 18 19 20 16 H 0.000000 17 H 2.480225 0.000000 18 H 4.304194 4.957437 0.000000 19 H 5.805992 5.408060 2.392314 0.000000 20 H 5.826278 4.707878 3.612439 1.693542 0.000000 21 H 2.270954 4.576540 3.692938 5.873707 6.513366 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.592257 -0.332136 0.048385 2 6 0 -0.011130 -1.701011 -0.015566 3 6 0 -1.395573 -1.583507 -0.005932 4 6 0 0.181469 0.717780 -0.009300 5 6 0 0.782711 -0.541980 -0.016813 6 6 0 -1.994502 -0.328512 0.006807 7 6 0 -1.218864 0.846554 0.009772 8 6 0 3.179887 0.233669 -0.008548 9 7 0 -1.800145 2.103293 0.082463 10 7 0 2.183703 -0.719097 -0.028451 11 8 0 2.976788 1.439369 -0.032480 12 17 0 -3.754422 -0.208534 0.008593 13 1 0 5.068238 0.016331 0.970730 14 1 0 5.169251 0.073843 -0.787737 15 1 0 4.643579 -1.425220 0.018775 16 1 0 0.449589 -2.686065 -0.024355 17 1 0 -2.021220 -2.470591 -0.010585 18 1 0 0.803215 1.603564 -0.013828 19 1 0 -1.214535 2.873088 -0.214236 20 1 0 -2.756750 2.173808 -0.240094 21 1 0 2.487064 -1.683142 -0.015809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2376079 0.3847798 0.3291069 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.3748076307 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.216422208 A.U. after 11 cycles Convg = 0.7715D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001395472 RMS 0.000272831 Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 7.78D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00475 0.00750 0.01515 0.01937 0.01944 Eigenvalues --- 0.01952 0.01961 0.01965 0.01981 0.02034 Eigenvalues --- 0.02133 0.02272 0.02298 0.02753 0.02852 Eigenvalues --- 0.04162 0.07353 0.08102 0.15932 0.15967 Eigenvalues --- 0.16000 0.16007 0.16010 0.16034 0.16064 Eigenvalues --- 0.16101 0.16473 0.22396 0.23184 0.23544 Eigenvalues --- 0.24363 0.24934 0.25000 0.25148 0.25529 Eigenvalues --- 0.34382 0.34546 0.34686 0.34871 0.38431 Eigenvalues --- 0.39357 0.40445 0.42982 0.43633 0.43657 Eigenvalues --- 0.43806 0.44046 0.44369 0.44933 0.49192 Eigenvalues --- 0.60661 0.61195 0.61306 0.61942 0.65165 Eigenvalues --- 0.68771 0.949981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.539 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.92978 -1.02935 0.09957 Cosine: 0.919 > 0.840 Length: 1.147 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01630256 RMS(Int)= 0.00008553 Iteration 2 RMS(Cart)= 0.00029463 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87721 0.00017 0.00201 -0.00013 0.00188 2.87908 R2 2.06898 -0.00006 -0.00001 -0.00017 -0.00018 2.06879 R3 2.06736 -0.00002 -0.00009 0.00004 -0.00005 2.06731 R4 2.06866 -0.00004 -0.00024 0.00003 -0.00021 2.06845 R5 2.62569 0.00007 0.00016 -0.00004 0.00012 2.62580 R6 2.65474 0.00021 0.00024 0.00019 0.00042 2.65516 R7 2.05509 -0.00031 0.00014 -0.00040 -0.00026 2.05483 R8 2.62794 0.00000 -0.00027 0.00013 -0.00013 2.62780 R9 2.05135 -0.00037 -0.00001 -0.00047 -0.00048 2.05087 R10 2.63787 0.00024 0.00039 0.00009 0.00048 2.63835 R11 2.65765 0.00020 0.00017 0.00013 0.00030 2.65796 R12 2.04510 -0.00039 -0.00015 -0.00033 -0.00047 2.04463 R13 2.66865 -0.00044 0.00077 -0.00109 -0.00032 2.66833 R14 2.66069 -0.00019 -0.00057 -0.00012 -0.00068 2.66001 R15 3.33349 0.00062 0.00269 0.00045 0.00315 3.33663 R16 2.62023 -0.00140 -0.00056 -0.00058 -0.00113 2.61910 R17 2.60518 -0.00020 0.00112 -0.00078 0.00034 2.60552 R18 2.31098 0.00005 -0.00051 0.00023 -0.00028 2.31070 R19 1.91185 -0.00064 0.00012 -0.00049 -0.00037 1.91148 R20 1.91237 -0.00065 0.00009 -0.00050 -0.00042 1.91195 R21 1.91000 -0.00039 0.00013 -0.00039 -0.00025 1.90975 A1 1.89284 0.00025 0.00194 0.00083 0.00277 1.89561 A2 1.89945 -0.00030 -0.00258 -0.00092 -0.00350 1.89594 A3 1.99715 -0.00013 -0.00063 -0.00028 -0.00092 1.99623 A4 1.87177 0.00007 0.00017 0.00035 0.00052 1.87229 A5 1.89675 0.00005 0.00112 0.00048 0.00160 1.89835 A6 1.90197 0.00008 0.00005 -0.00040 -0.00036 1.90161 A7 2.08665 0.00006 0.00007 0.00005 0.00012 2.08677 A8 2.09298 -0.00010 -0.00038 -0.00018 -0.00055 2.09243 A9 2.10355 0.00004 0.00030 0.00013 0.00043 2.10398 A10 2.10077 -0.00010 -0.00059 -0.00023 -0.00083 2.09994 A11 2.10034 0.00001 0.00034 -0.00011 0.00023 2.10057 A12 2.08207 0.00009 0.00025 0.00035 0.00060 2.08267 A13 2.10782 -0.00010 -0.00077 0.00011 -0.00066 2.10715 A14 2.08425 -0.00011 -0.00080 -0.00044 -0.00124 2.08301 A15 2.09111 0.00022 0.00157 0.00032 0.00190 2.09301 A16 2.09575 -0.00006 0.00038 -0.00003 0.00034 2.09609 A17 2.04556 -0.00049 -0.00194 0.00012 -0.00182 2.04374 A18 2.14187 0.00055 0.00156 -0.00009 0.00148 2.14335 A19 2.11289 0.00016 0.00066 0.00040 0.00106 2.11395 A20 2.08412 -0.00017 -0.00046 -0.00043 -0.00089 2.08323 A21 2.08615 0.00001 -0.00021 0.00004 -0.00017 2.08599 A22 2.06244 0.00004 0.00028 -0.00029 -0.00001 2.06243 A23 2.09570 -0.00013 -0.00006 -0.00038 -0.00044 2.09526 A24 2.12422 0.00009 -0.00023 0.00063 0.00039 2.12461 A25 1.99767 -0.00010 -0.00145 0.00047 -0.00099 1.99668 A26 2.11902 -0.00031 0.00028 -0.00039 -0.00012 2.11891 A27 2.16650 0.00040 0.00117 -0.00007 0.00109 2.16759 A28 2.01707 -0.00019 0.00116 -0.00618 -0.00500 2.01207 A29 2.02944 -0.00019 0.00159 -0.00644 -0.00483 2.02460 A30 1.98304 0.00009 0.00281 -0.00643 -0.00360 1.97944 A31 2.25245 0.00075 0.00296 -0.00025 0.00266 2.25511 A32 2.00125 -0.00040 -0.00172 0.00028 -0.00148 1.99977 A33 2.02876 -0.00034 -0.00086 0.00016 -0.00075 2.02801 D1 -2.07247 0.00002 0.00357 0.00005 0.00361 -2.06885 D2 1.06807 -0.00005 -0.00164 0.00121 -0.00043 1.06764 D3 2.17989 -0.00003 0.00370 -0.00032 0.00338 2.18328 D4 -0.96275 -0.00010 -0.00151 0.00084 -0.00066 -0.96341 D5 0.04789 0.00017 0.00601 0.00109 0.00710 0.05499 D6 -3.09476 0.00011 0.00081 0.00225 0.00305 -3.09170 D7 -0.00364 0.00000 0.00093 -0.00049 0.00044 -0.00320 D8 3.13548 0.00001 0.00028 -0.00036 -0.00008 3.13540 D9 3.14037 0.00001 0.00249 -0.00011 0.00238 -3.14044 D10 -0.00369 0.00001 0.00183 0.00002 0.00185 -0.00184 D11 -0.00073 0.00003 0.00033 0.00120 0.00152 0.00079 D12 -3.14025 0.00006 -0.00027 0.00173 0.00147 -3.13878 D13 3.13842 0.00002 -0.00124 0.00081 -0.00042 3.13800 D14 -0.00110 0.00005 -0.00183 0.00135 -0.00048 -0.00158 D15 0.00039 -0.00002 -0.00055 -0.00055 -0.00111 -0.00072 D16 3.13492 -0.00001 -0.00049 -0.00059 -0.00108 3.13384 D17 -3.13876 -0.00002 0.00010 -0.00068 -0.00059 -3.13934 D18 -0.00423 -0.00002 0.00016 -0.00072 -0.00056 -0.00479 D19 0.00843 -0.00004 -0.00200 -0.00087 -0.00287 0.00557 D20 -3.13535 -0.00007 -0.00137 -0.00144 -0.00281 -3.13816 D21 -3.13790 -0.00010 -0.00068 -0.00315 -0.00383 3.14146 D22 0.00150 -0.00013 -0.00006 -0.00372 -0.00378 -0.00227 D23 -0.01146 0.00002 0.00234 -0.00016 0.00218 -0.00928 D24 3.08703 0.00003 0.00211 -0.00133 0.00078 3.08781 D25 3.13489 0.00008 0.00103 0.00214 0.00316 3.13805 D26 -0.04981 0.00009 0.00080 0.00096 0.00176 -0.04805 D27 -3.11955 -0.00019 -0.02729 -0.00471 -0.03199 3.13165 D28 -0.02079 0.00005 -0.01711 0.00080 -0.01631 -0.03710 D29 0.02418 -0.00016 -0.02790 -0.00415 -0.03205 -0.00787 D30 3.12294 0.00008 -0.01772 0.00136 -0.01637 3.10657 D31 0.00709 0.00001 -0.00107 0.00087 -0.00020 0.00689 D32 -3.09066 0.00001 -0.00084 0.00209 0.00125 -3.08941 D33 -3.12744 0.00000 -0.00113 0.00091 -0.00022 -3.12766 D34 0.05800 0.00000 -0.00091 0.00213 0.00123 0.05923 D35 0.37300 0.00029 -0.00268 0.01657 0.01390 0.38689 D36 2.76447 -0.00003 0.00576 -0.00969 -0.00393 2.76053 D37 -2.81326 0.00029 -0.00290 0.01533 0.01243 -2.80083 D38 -0.42179 -0.00003 0.00554 -0.01093 -0.00540 -0.42719 D39 3.08474 0.00043 0.01806 0.00963 0.02769 3.11243 D40 -0.01346 0.00019 0.00777 0.00404 0.01181 -0.00165 D41 -0.05577 0.00050 0.02343 0.00843 0.03186 -0.02391 D42 3.12922 0.00025 0.01314 0.00284 0.01598 -3.13798 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.073719 0.001800 NO RMS Displacement 0.016349 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.801458 0.000000 3 C 6.117299 1.389514 0.000000 4 C 4.539587 2.427108 2.790741 0.000000 5 C 3.817258 1.405052 2.414833 1.396155 0.000000 6 C 6.588772 2.411475 1.390574 2.414323 2.784788 7 C 5.934746 2.819510 2.436879 1.406530 2.436092 8 C 1.523544 3.731754 4.924549 3.041846 2.521157 9 N 6.848108 4.204532 3.709705 2.418995 3.697751 10 N 2.440877 2.403207 3.681447 2.465600 1.412021 11 O 2.399545 4.337485 5.320675 2.894787 2.959826 12 Cl 8.351470 4.030700 2.731111 4.044853 4.550380 13 H 1.094759 5.460896 6.743652 5.046476 4.441911 14 H 1.093973 5.518916 6.803632 5.087502 4.490675 15 H 1.094576 4.657947 6.036855 4.952194 3.959596 16 H 4.760996 1.087369 2.149159 3.415039 2.170172 17 H 6.949135 2.152365 1.085275 3.875935 3.403343 18 H 4.261677 3.403293 3.872648 1.081971 2.144903 19 H 6.642309 4.729631 4.460981 2.572600 3.957263 20 H 7.771356 4.749917 3.999032 3.284037 4.462842 21 H 2.500951 2.494865 3.880659 3.328528 2.049923 6 7 8 9 10 6 C 0.000000 7 C 1.407616 0.000000 8 C 5.207287 4.445967 0.000000 9 N 2.440160 1.385965 5.326051 0.000000 10 N 4.195598 3.746193 1.378781 4.883987 0.000000 11 O 5.282973 4.246387 1.222770 4.834851 2.300251 12 Cl 1.765671 2.747375 6.952771 3.028739 5.960805 13 H 7.152810 6.431369 2.141091 7.252865 3.140645 14 H 7.208717 6.479363 2.140753 7.309468 3.180292 15 H 6.725546 6.288341 2.212643 7.349888 2.558746 16 H 3.395202 3.906866 3.995803 5.291816 2.620611 17 H 2.142410 3.412976 5.862618 4.579705 4.553892 18 H 3.400346 2.160362 2.748063 2.653684 2.702452 19 H 3.298293 2.035080 5.133034 1.011512 4.946420 20 H 2.623457 2.043047 6.250868 1.011763 5.725951 21 H 4.678658 4.485733 2.037784 5.719228 1.010595 11 12 13 14 15 11 O 0.000000 12 Cl 6.939038 0.000000 13 H 2.724314 8.898287 0.000000 14 H 2.688840 8.953537 1.762542 0.000000 15 H 3.314595 8.484467 1.779786 1.781222 0.000000 16 H 4.838624 4.880183 5.448352 5.506954 4.371958 17 H 6.349883 2.850180 7.589787 7.652030 6.740084 18 H 2.188722 4.906870 4.666530 4.694320 4.894627 19 H 4.441201 3.997073 7.018673 6.990364 7.269825 20 H 5.790098 2.592584 8.222339 8.208233 8.229966 21 H 3.160710 6.411492 3.238687 3.300155 2.170151 16 17 18 19 20 16 H 0.000000 17 H 2.479783 0.000000 18 H 4.303882 4.957870 0.000000 19 H 5.801493 5.403619 2.392639 0.000000 20 H 5.821583 4.703737 3.611920 1.691199 0.000000 21 H 2.267208 4.572708 3.692622 5.870652 6.508681 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.594200 -0.337334 0.024020 2 6 0 -0.010151 -1.698574 -0.007281 3 6 0 -1.394851 -1.583013 -0.006060 4 6 0 0.179746 0.721047 0.007725 5 6 0 0.782319 -0.538350 -0.000821 6 6 0 -1.994540 -0.328445 0.005341 7 6 0 -1.221055 0.847554 0.016721 8 6 0 3.182264 0.233900 -0.012233 9 7 0 -1.804079 2.102810 0.089626 10 7 0 2.183089 -0.716177 -0.005945 11 8 0 2.983422 1.440106 -0.038570 12 17 0 -3.756261 -0.210895 -0.005298 13 1 0 5.089321 0.012494 0.935597 14 1 0 5.155442 0.063954 -0.824953 15 1 0 4.640079 -1.430582 -0.004271 16 1 0 0.451393 -2.683078 -0.017318 17 1 0 -2.019270 -2.470598 -0.016796 18 1 0 0.801632 1.606424 0.012765 19 1 0 -1.217806 2.869663 -0.212661 20 1 0 -2.756886 2.169378 -0.244128 21 1 0 2.484497 -1.680425 0.020165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2388578 0.3842798 0.3287605 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.1933473812 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.216462245 A.U. after 11 cycles Convg = 0.6608D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000559020 RMS 0.000131183 Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 7.38D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00435 0.00839 0.01496 0.01677 0.01944 Eigenvalues --- 0.01944 0.01960 0.01964 0.01969 0.01989 Eigenvalues --- 0.02069 0.02134 0.02295 0.02751 0.02862 Eigenvalues --- 0.04333 0.07339 0.08099 0.15915 0.15981 Eigenvalues --- 0.15999 0.16003 0.16010 0.16040 0.16063 Eigenvalues --- 0.16181 0.16546 0.22401 0.23298 0.23621 Eigenvalues --- 0.24336 0.24944 0.25003 0.25199 0.25446 Eigenvalues --- 0.34456 0.34553 0.34706 0.35036 0.39027 Eigenvalues --- 0.39421 0.40453 0.43006 0.43601 0.43661 Eigenvalues --- 0.43808 0.43941 0.44325 0.44889 0.49281 Eigenvalues --- 0.58710 0.61143 0.61292 0.61923 0.63681 Eigenvalues --- 0.72510 0.950181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.519 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.17149 -0.17737 0.00588 Cosine: 0.994 > 0.840 Length: 1.009 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00743077 RMS(Int)= 0.00002331 Iteration 2 RMS(Cart)= 0.00004566 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87908 -0.00022 0.00031 -0.00019 0.00011 2.87920 R2 2.06879 -0.00005 -0.00003 -0.00012 -0.00015 2.06864 R3 2.06731 0.00002 -0.00001 0.00003 0.00002 2.06734 R4 2.06845 0.00001 -0.00003 0.00002 -0.00002 2.06843 R5 2.62580 0.00002 0.00002 0.00005 0.00006 2.62587 R6 2.65516 0.00004 0.00007 0.00015 0.00022 2.65539 R7 2.05483 -0.00022 -0.00005 -0.00038 -0.00043 2.05440 R8 2.62780 0.00007 -0.00002 0.00001 -0.00001 2.62780 R9 2.05087 -0.00022 -0.00008 -0.00038 -0.00047 2.05041 R10 2.63835 -0.00005 0.00008 -0.00009 -0.00002 2.63833 R11 2.65796 0.00008 0.00005 0.00042 0.00047 2.65843 R12 2.04463 -0.00012 -0.00008 -0.00026 -0.00034 2.04429 R13 2.66833 -0.00056 -0.00006 -0.00061 -0.00068 2.66766 R14 2.66001 -0.00002 -0.00011 0.00003 -0.00008 2.65992 R15 3.33663 0.00001 0.00052 0.00064 0.00116 3.33779 R16 2.61910 -0.00018 -0.00020 -0.00152 -0.00172 2.61738 R17 2.60552 -0.00056 0.00005 -0.00064 -0.00060 2.60492 R18 2.31070 0.00016 -0.00004 0.00015 0.00011 2.31081 R19 1.91148 -0.00024 -0.00007 -0.00066 -0.00072 1.91076 R20 1.91195 -0.00022 -0.00008 -0.00062 -0.00070 1.91126 R21 1.90975 -0.00028 -0.00005 -0.00036 -0.00040 1.90935 A1 1.89561 0.00001 0.00046 0.00067 0.00114 1.89675 A2 1.89594 -0.00001 -0.00058 -0.00069 -0.00127 1.89467 A3 1.99623 -0.00002 -0.00015 -0.00020 -0.00036 1.99587 A4 1.87229 0.00003 0.00009 0.00026 0.00035 1.87264 A5 1.89835 0.00002 0.00027 0.00034 0.00060 1.89895 A6 1.90161 -0.00003 -0.00006 -0.00034 -0.00041 1.90120 A7 2.08677 -0.00002 0.00002 -0.00014 -0.00012 2.08665 A8 2.09243 0.00001 -0.00009 0.00007 -0.00003 2.09240 A9 2.10398 0.00001 0.00007 0.00008 0.00015 2.10413 A10 2.09994 -0.00004 -0.00014 -0.00013 -0.00027 2.09968 A11 2.10057 -0.00000 0.00004 -0.00001 0.00003 2.10060 A12 2.08267 0.00004 0.00010 0.00013 0.00023 2.08290 A13 2.10715 0.00009 -0.00011 0.00031 0.00020 2.10736 A14 2.08301 -0.00005 -0.00021 -0.00023 -0.00044 2.08257 A15 2.09301 -0.00004 0.00032 -0.00008 0.00023 2.09324 A16 2.09609 0.00000 0.00006 0.00007 0.00013 2.09622 A17 2.04374 0.00022 -0.00030 0.00028 -0.00002 2.04372 A18 2.14335 -0.00022 0.00024 -0.00035 -0.00010 2.14325 A19 2.11395 0.00010 0.00018 0.00057 0.00075 2.11470 A20 2.08323 -0.00006 -0.00015 -0.00025 -0.00039 2.08284 A21 2.08599 -0.00003 -0.00003 -0.00033 -0.00035 2.08563 A22 2.06243 -0.00013 -0.00000 -0.00068 -0.00068 2.06175 A23 2.09526 -0.00002 -0.00008 0.00009 0.00002 2.09527 A24 2.12461 0.00014 0.00007 0.00063 0.00070 2.12531 A25 1.99668 0.00025 -0.00016 0.00057 0.00041 1.99709 A26 2.11891 -0.00007 -0.00002 -0.00040 -0.00042 2.11848 A27 2.16759 -0.00017 0.00018 -0.00017 0.00001 2.16760 A28 2.01207 0.00010 -0.00086 0.00505 0.00415 2.01622 A29 2.02460 0.00004 -0.00083 0.00457 0.00370 2.02830 A30 1.97944 -0.00008 -0.00062 0.00439 0.00370 1.98314 A31 2.25511 -0.00029 0.00044 -0.00033 0.00008 2.25519 A32 1.99977 0.00018 -0.00024 0.00040 0.00013 1.99990 A33 2.02801 0.00012 -0.00012 0.00015 -0.00000 2.02801 D1 -2.06885 -0.00004 0.00059 0.00011 0.00070 -2.06815 D2 1.06764 0.00007 -0.00006 0.00142 0.00136 1.06900 D3 2.18328 -0.00007 0.00055 -0.00019 0.00036 2.18364 D4 -0.96341 0.00004 -0.00010 0.00112 0.00102 -0.96239 D5 0.05499 -0.00002 0.00118 0.00090 0.00208 0.05706 D6 -3.09170 0.00009 0.00052 0.00222 0.00274 -3.08896 D7 -0.00320 0.00001 0.00007 0.00066 0.00073 -0.00247 D8 3.13540 0.00001 -0.00001 0.00045 0.00043 3.13583 D9 -3.14044 -0.00000 0.00039 0.00012 0.00051 -3.13993 D10 -0.00184 -0.00001 0.00030 -0.00009 0.00021 -0.00162 D11 0.00079 0.00001 0.00026 0.00051 0.00078 0.00157 D12 -3.13878 0.00002 0.00026 0.00076 0.00101 -3.13777 D13 3.13800 0.00002 -0.00006 0.00105 0.00100 3.13899 D14 -0.00158 0.00003 -0.00006 0.00130 0.00123 -0.00034 D15 -0.00072 -0.00001 -0.00019 -0.00075 -0.00094 -0.00166 D16 3.13384 -0.00001 -0.00018 -0.00027 -0.00045 3.13339 D17 -3.13934 -0.00001 -0.00010 -0.00054 -0.00065 -3.13999 D18 -0.00479 -0.00001 -0.00010 -0.00007 -0.00016 -0.00495 D19 0.00557 -0.00003 -0.00048 -0.00161 -0.00209 0.00348 D20 -3.13816 -0.00003 -0.00048 -0.00186 -0.00234 -3.14051 D21 3.14146 -0.00005 -0.00066 -0.00246 -0.00312 3.13833 D22 -0.00227 -0.00006 -0.00066 -0.00272 -0.00338 -0.00565 D23 -0.00928 0.00002 0.00036 0.00150 0.00186 -0.00742 D24 3.08781 0.00002 0.00012 0.00264 0.00276 3.09057 D25 3.13805 0.00005 0.00054 0.00236 0.00290 3.14096 D26 -0.04805 0.00005 0.00031 0.00350 0.00381 -0.04424 D27 3.13165 -0.00009 -0.00527 -0.00437 -0.00964 3.12201 D28 -0.03710 0.00011 -0.00264 0.00573 0.00309 -0.03400 D29 -0.00787 -0.00008 -0.00527 -0.00412 -0.00939 -0.01726 D30 3.10657 0.00011 -0.00264 0.00598 0.00334 3.10991 D31 0.00689 -0.00000 -0.00002 -0.00033 -0.00035 0.00654 D32 -3.08941 0.00000 0.00022 -0.00147 -0.00125 -3.09066 D33 -3.12766 -0.00001 -0.00003 -0.00081 -0.00084 -3.12850 D34 0.05923 -0.00000 0.00021 -0.00195 -0.00174 0.05749 D35 0.38689 0.00010 0.00239 -0.00398 -0.00161 0.38528 D36 2.76053 0.00013 -0.00068 0.01460 0.01394 2.77447 D37 -2.80083 0.00009 0.00214 -0.00284 -0.00071 -2.80154 D38 -0.42719 0.00012 -0.00092 0.01574 0.01484 -0.41236 D39 3.11243 0.00022 0.00463 0.01052 0.01516 3.12759 D40 -0.00165 0.00002 0.00197 0.00028 0.00225 0.00060 D41 -0.02391 0.00011 0.00531 0.00917 0.01448 -0.00943 D42 -3.13798 -0.00009 0.00265 -0.00108 0.00157 -3.13641 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.025210 0.001800 NO RMS Displacement 0.007434 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.801374 0.000000 3 C 6.117230 1.389548 0.000000 4 C 4.539428 2.427293 2.790879 0.000000 5 C 3.817136 1.405170 2.414878 1.396147 0.000000 6 C 6.588314 2.411318 1.390571 2.414004 2.784408 7 C 5.934930 2.820085 2.437354 1.406779 2.436442 8 C 1.523605 3.731232 4.923979 3.041312 2.520598 9 N 6.847834 4.204258 3.709485 2.418437 3.697232 10 N 2.440990 2.402984 3.681165 2.465208 1.411663 11 O 2.399367 4.337069 5.320115 2.894105 2.959319 12 Cl 8.351593 4.030992 2.731349 4.045160 4.550612 13 H 1.094677 5.465102 6.749569 5.051732 4.445681 14 H 1.093987 5.514456 6.797564 5.081830 4.486514 15 H 1.094567 4.657620 6.036522 4.951836 3.959289 16 H 4.760983 1.087144 2.148987 3.415035 2.170183 17 H 6.948910 2.152210 1.085029 3.875828 3.403199 18 H 4.261035 3.403118 3.872598 1.081791 2.144477 19 H 6.643733 4.732076 4.462862 2.575352 3.959847 20 H 7.773096 4.751899 4.000218 3.286527 4.465181 21 H 2.501126 2.494560 3.880389 3.328100 2.049518 6 7 8 9 10 6 C 0.000000 7 C 1.407572 0.000000 8 C 5.206309 4.445678 0.000000 9 N 2.439806 1.385057 5.325228 0.000000 10 N 4.194863 3.746133 1.378465 4.883120 0.000000 11 O 5.281890 4.245811 1.222826 4.833753 2.300026 12 Cl 1.766285 2.747610 6.952394 3.028993 5.960675 13 H 7.159621 6.438671 2.141924 7.260739 3.141096 14 H 7.201013 6.472382 2.139877 7.301207 3.179694 15 H 6.724835 6.288325 2.212444 7.349364 2.558817 16 H 3.394875 3.907216 3.995347 5.291322 2.620559 17 H 2.142348 3.413155 5.861862 4.579306 4.553494 18 H 3.400055 2.160578 2.747230 2.653499 2.701604 19 H 3.299438 2.036545 5.134749 1.011129 4.948701 20 H 2.624055 2.044217 6.252718 1.011395 5.728133 21 H 4.677994 4.485724 2.037331 5.718421 1.010382 11 12 13 14 15 11 O 0.000000 12 Cl 6.938534 0.000000 13 H 2.725499 8.906733 0.000000 14 H 2.687075 8.945400 1.762712 0.000000 15 H 3.314279 8.484279 1.780097 1.780965 0.000000 16 H 4.838276 4.880246 5.451052 5.504074 4.371793 17 H 6.349124 2.850229 7.595471 7.645876 6.739631 18 H 2.187825 4.907314 4.670168 4.689305 4.893794 19 H 4.442623 3.997398 7.027330 6.984040 7.270994 20 H 5.791912 2.591128 8.231256 8.202507 8.231295 21 H 3.160325 6.411406 3.238228 3.300607 2.170504 16 17 18 19 20 16 H 0.000000 17 H 2.479584 0.000000 18 H 4.303488 4.957580 0.000000 19 H 5.803770 5.405026 2.396262 0.000000 20 H 5.823362 4.704274 3.615180 1.692623 0.000000 21 H 2.267174 4.572395 3.691654 5.872729 6.510608 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.594318 -0.337106 0.009367 2 6 0 -0.009911 -1.698770 -0.002362 3 6 0 -1.394641 -1.583172 -0.004462 4 6 0 0.179940 0.721031 0.014092 5 6 0 0.782493 -0.538369 0.006027 6 6 0 -1.993989 -0.328426 0.004660 7 6 0 -1.221101 0.847891 0.018157 8 6 0 3.181854 0.233754 -0.011470 9 7 0 -1.803718 2.102546 0.087290 10 7 0 2.182928 -0.716038 0.002987 11 8 0 2.982886 1.440073 -0.034057 12 17 0 -3.756299 -0.211019 -0.010892 13 1 0 5.099263 0.009819 0.916556 14 1 0 5.145822 0.067089 -0.844609 15 1 0 4.639912 -1.430224 -0.023667 16 1 0 0.451508 -2.683096 -0.011105 17 1 0 -2.018942 -2.470525 -0.016308 18 1 0 0.802120 1.605946 0.023577 19 1 0 -1.219087 2.871416 -0.211757 20 1 0 -2.759271 2.169874 -0.237216 21 1 0 2.484416 -1.680113 0.026146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2389437 0.3843138 0.3287800 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.2153350059 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) = -955.216470092 A.U. after 10 cycles Convg = 0.9934D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000343683 RMS 0.000083528 Step number 15 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.49D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00473 0.01015 0.01123 0.01530 0.01943 Eigenvalues --- 0.01945 0.01960 0.01963 0.01967 0.01984 Eigenvalues --- 0.02057 0.02139 0.02293 0.02758 0.03043 Eigenvalues --- 0.04236 0.07394 0.08087 0.15948 0.15981 Eigenvalues --- 0.16000 0.16011 0.16041 0.16066 0.16118 Eigenvalues --- 0.16200 0.16624 0.22407 0.23302 0.23481 Eigenvalues --- 0.24461 0.24819 0.24991 0.25049 0.25346 Eigenvalues --- 0.34433 0.34569 0.34657 0.35027 0.38667 Eigenvalues --- 0.39275 0.40449 0.43088 0.43508 0.43663 Eigenvalues --- 0.43806 0.43826 0.44307 0.44531 0.50265 Eigenvalues --- 0.56155 0.61095 0.61271 0.62014 0.63135 Eigenvalues --- 0.70293 0.950841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.097 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.21288 0.13836 -0.85980 0.56463 -0.05607 Cosine: 0.723 > 0.500 Length: 1.394 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00259998 RMS(Int)= 0.00001299 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87920 -0.00023 -0.00041 -0.00027 -0.00068 2.87852 R2 2.06864 -0.00002 -0.00009 0.00002 -0.00007 2.06857 R3 2.06734 0.00002 0.00004 -0.00001 0.00003 2.06736 R4 2.06843 0.00003 0.00005 0.00004 0.00010 2.06853 R5 2.62587 -0.00001 -0.00003 0.00000 -0.00003 2.62583 R6 2.65539 0.00001 0.00006 0.00004 0.00010 2.65549 R7 2.05440 -0.00006 -0.00025 0.00000 -0.00025 2.05415 R8 2.62780 0.00003 0.00010 -0.00001 0.00009 2.62789 R9 2.05041 -0.00006 -0.00026 0.00000 -0.00025 2.05015 R10 2.63833 -0.00009 -0.00005 -0.00003 -0.00008 2.63826 R11 2.65843 -0.00001 0.00011 -0.00006 0.00006 2.65848 R12 2.04429 -0.00001 -0.00016 0.00000 -0.00015 2.04414 R13 2.66766 -0.00027 -0.00067 0.00002 -0.00065 2.66701 R14 2.65992 0.00001 0.00005 -0.00014 -0.00009 2.65983 R15 3.33779 -0.00014 -0.00012 -0.00011 -0.00023 3.33756 R16 2.61738 -0.00009 -0.00044 0.00044 0.00000 2.61738 R17 2.60492 -0.00034 -0.00061 -0.00009 -0.00070 2.60422 R18 2.31081 0.00016 0.00020 0.00007 0.00027 2.31107 R19 1.91076 -0.00011 -0.00034 0.00017 -0.00017 1.91058 R20 1.91126 -0.00010 -0.00033 0.00019 -0.00014 1.91112 R21 1.90935 -0.00009 -0.00024 -0.00001 -0.00026 1.90909 A1 1.89675 -0.00005 0.00015 -0.00002 0.00013 1.89689 A2 1.89467 0.00006 -0.00009 0.00009 0.00000 1.89467 A3 1.99587 0.00003 -0.00005 0.00016 0.00011 1.99597 A4 1.87264 0.00000 0.00016 -0.00004 0.00012 1.87276 A5 1.89895 -0.00001 0.00008 -0.00016 -0.00008 1.89887 A6 1.90120 -0.00004 -0.00024 -0.00004 -0.00027 1.90093 A7 2.08665 -0.00001 -0.00002 0.00011 0.00008 2.08673 A8 2.09240 0.00002 0.00001 -0.00000 0.00000 2.09240 A9 2.10413 -0.00001 0.00002 -0.00010 -0.00009 2.10405 A10 2.09968 0.00001 -0.00002 0.00001 -0.00001 2.09967 A11 2.10060 -0.00001 -0.00010 0.00006 -0.00004 2.10056 A12 2.08290 -0.00000 0.00012 -0.00007 0.00005 2.08295 A13 2.10736 0.00005 0.00023 0.00009 0.00033 2.10768 A14 2.08257 0.00002 -0.00009 0.00023 0.00013 2.08270 A15 2.09324 -0.00007 -0.00014 -0.00032 -0.00047 2.09278 A16 2.09622 -0.00001 -0.00006 -0.00020 -0.00026 2.09596 A17 2.04372 0.00019 0.00042 0.00001 0.00042 2.04414 A18 2.14325 -0.00018 -0.00036 0.00020 -0.00016 2.14308 A19 2.11470 -0.00002 0.00017 -0.00011 0.00006 2.11476 A20 2.08284 0.00000 -0.00015 0.00005 -0.00010 2.08274 A21 2.08563 0.00001 -0.00002 0.00006 0.00004 2.08567 A22 2.06175 -0.00003 -0.00030 0.00010 -0.00020 2.06154 A23 2.09527 -0.00004 -0.00012 -0.00012 -0.00024 2.09503 A24 2.12531 0.00007 0.00041 0.00001 0.00042 2.12573 A25 1.99709 0.00014 0.00053 0.00004 0.00057 1.99766 A26 2.11848 -0.00002 -0.00028 -0.00015 -0.00043 2.11806 A27 2.16760 -0.00012 -0.00025 0.00011 -0.00014 2.16746 A28 2.01622 -0.00002 -0.00153 -0.00018 -0.00176 2.01446 A29 2.02830 -0.00008 -0.00180 -0.00038 -0.00223 2.02606 A30 1.98314 -0.00003 -0.00204 -0.00047 -0.00258 1.98056 A31 2.25519 -0.00024 -0.00067 0.00032 -0.00034 2.25485 A32 1.99990 0.00015 0.00045 -0.00006 0.00040 2.00030 A33 2.02801 0.00009 0.00021 -0.00021 0.00001 2.02802 D1 -2.06815 -0.00002 -0.00053 0.00027 -0.00026 -2.06841 D2 1.06900 0.00005 0.00103 -0.00007 0.00096 1.06996 D3 2.18364 -0.00003 -0.00075 0.00028 -0.00047 2.18317 D4 -0.96239 0.00004 0.00081 -0.00006 0.00074 -0.96165 D5 0.05706 -0.00004 -0.00035 0.00015 -0.00019 0.05687 D6 -3.08896 0.00003 0.00121 -0.00018 0.00102 -3.08794 D7 -0.00247 0.00000 -0.00020 0.00037 0.00017 -0.00230 D8 3.13583 0.00000 -0.00009 0.00021 0.00011 3.13594 D9 -3.13993 -0.00001 -0.00041 -0.00007 -0.00048 -3.14040 D10 -0.00162 -0.00001 -0.00030 -0.00024 -0.00053 -0.00216 D11 0.00157 0.00000 0.00052 -0.00011 0.00040 0.00197 D12 -3.13777 -0.00001 0.00087 -0.00060 0.00027 -3.13750 D13 3.13899 0.00001 0.00073 0.00033 0.00105 3.14005 D14 -0.00034 0.00000 0.00107 -0.00015 0.00092 0.00058 D15 -0.00166 -0.00000 -0.00028 -0.00025 -0.00054 -0.00219 D16 3.13339 0.00000 -0.00021 -0.00005 -0.00026 3.13313 D17 -3.13999 -0.00001 -0.00039 -0.00009 -0.00048 -3.14047 D18 -0.00495 -0.00000 -0.00032 0.00012 -0.00020 -0.00515 D19 0.00348 -0.00000 -0.00036 -0.00027 -0.00063 0.00285 D20 -3.14051 0.00001 -0.00072 0.00024 -0.00048 -3.14099 D21 3.13833 -0.00001 -0.00161 -0.00003 -0.00164 3.13670 D22 -0.00565 -0.00000 -0.00198 0.00048 -0.00150 -0.00715 D23 -0.00742 -0.00000 -0.00012 0.00038 0.00027 -0.00715 D24 3.09057 -0.00001 -0.00030 -0.00019 -0.00049 3.09008 D25 3.14096 0.00001 0.00115 0.00014 0.00128 -3.14095 D26 -0.04424 0.00000 0.00096 -0.00044 0.00052 -0.04372 D27 3.12201 -0.00005 0.00152 -0.00265 -0.00113 3.12087 D28 -0.03400 0.00007 0.00416 0.00158 0.00574 -0.02826 D29 -0.01726 -0.00006 0.00188 -0.00314 -0.00127 -0.01853 D30 3.10991 0.00006 0.00452 0.00109 0.00560 3.11552 D31 0.00654 0.00000 0.00043 -0.00012 0.00031 0.00685 D32 -3.09066 0.00001 0.00064 0.00046 0.00110 -3.08956 D33 -3.12850 -0.00000 0.00036 -0.00033 0.00003 -3.12846 D34 0.05749 0.00001 0.00057 0.00026 0.00083 0.05832 D35 0.38528 0.00016 0.00603 0.00357 0.00958 0.39486 D36 2.77447 -0.00001 -0.00165 0.00211 0.00048 2.77495 D37 -2.80154 0.00015 0.00582 0.00298 0.00878 -2.79277 D38 -0.41236 -0.00001 -0.00186 0.00151 -0.00033 -0.41268 D39 3.12759 0.00005 0.00307 0.00103 0.00410 3.13168 D40 0.00060 -0.00007 0.00039 -0.00326 -0.00287 -0.00227 D41 -0.00943 -0.00002 0.00147 0.00137 0.00284 -0.00659 D42 -3.13641 -0.00014 -0.00121 -0.00291 -0.00412 -3.14053 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.011344 0.001800 NO RMS Displacement 0.002601 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.801497 0.000000 3 C 6.117107 1.389532 0.000000 4 C 4.538195 2.427122 2.790692 0.000000 5 C 3.816491 1.405223 2.414968 1.396105 0.000000 6 C 6.587637 2.411339 1.390618 2.413838 2.784533 7 C 5.933843 2.820164 2.437394 1.406808 2.436658 8 C 1.523245 3.730786 4.923300 3.040164 2.519747 9 N 6.846052 4.204306 3.709684 2.418294 3.697240 10 N 2.440822 2.403048 3.681119 2.464760 1.411321 11 O 2.398880 4.336276 5.318886 2.892408 2.958282 12 Cl 8.350750 4.030834 2.731199 4.044965 4.550613 13 H 1.094638 5.466089 6.750733 5.051921 4.445998 14 H 1.094001 5.513511 6.795877 5.078865 4.484737 15 H 1.094618 4.658498 6.037278 4.951299 3.959260 16 H 4.761710 1.087011 2.148864 3.414752 2.170068 17 H 6.948942 2.152059 1.084894 3.875508 3.403137 18 H 4.259573 3.402984 3.872332 1.081710 2.144457 19 H 6.641735 4.730792 4.461250 2.575009 3.959151 20 H 7.770460 4.750455 3.998704 3.285481 4.464042 21 H 2.501230 2.495002 3.880809 3.327831 2.049357 6 7 8 9 10 6 C 0.000000 7 C 1.407522 0.000000 8 C 5.205325 4.444585 0.000000 9 N 2.440047 1.385058 5.323656 0.000000 10 N 4.194663 3.745886 1.378093 4.882536 0.000000 11 O 5.280182 4.243927 1.222968 4.831203 2.299731 12 Cl 1.766163 2.747492 6.951261 3.029483 5.960351 13 H 7.160638 6.439316 2.141677 7.260751 3.141030 14 H 7.198252 6.469108 2.139575 7.296997 3.179317 15 H 6.725078 6.288099 2.212236 7.348527 2.559071 16 H 3.394780 3.907163 3.995229 5.291228 2.620776 17 H 2.142309 3.413069 5.861171 4.579470 4.553393 18 H 3.399674 2.160254 2.746204 2.652753 2.701273 19 H 3.297751 2.035382 5.133395 1.011038 4.947796 20 H 2.622438 2.042784 6.250461 1.011321 5.726609 21 H 4.678243 4.485813 2.036894 5.718235 1.010245 11 12 13 14 15 11 O 0.000000 12 Cl 6.936609 0.000000 13 H 2.725334 8.907842 0.000000 14 H 2.686220 8.942161 1.762767 0.000000 15 H 3.314027 8.484414 1.780055 1.780846 0.000000 16 H 4.837886 4.879973 5.452043 5.504379 4.373290 17 H 6.347873 2.850069 7.596704 7.644460 6.740596 18 H 2.186094 4.906873 4.669814 4.686337 4.892982 19 H 4.440892 3.995652 7.028214 6.978793 7.269458 20 H 5.789057 2.589937 8.230627 8.197344 8.229397 21 H 3.159995 6.411548 3.239224 3.299790 2.170996 16 17 18 19 20 16 H 0.000000 17 H 2.479400 0.000000 18 H 4.303299 4.957180 0.000000 19 H 5.802367 5.403165 2.396601 0.000000 20 H 5.821812 4.702723 3.614212 1.691057 0.000000 21 H 2.267841 4.572816 3.691367 5.871647 6.509121 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.593823 -0.336033 0.005378 2 6 0 -0.010110 -1.699165 -0.000825 3 6 0 -1.394791 -1.583191 -0.003649 4 6 0 0.180319 0.720421 0.015304 5 6 0 0.782734 -0.539002 0.007521 6 6 0 -1.993809 -0.328229 0.004502 7 6 0 -1.220700 0.847878 0.018371 8 6 0 3.181107 0.233397 -0.010700 9 7 0 -1.802529 2.102882 0.087833 10 7 0 2.182842 -0.716533 0.004901 11 8 0 2.981447 1.439767 -0.032057 12 17 0 -3.755965 -0.210518 -0.012354 13 1 0 5.101089 0.010026 0.911555 14 1 0 5.142493 0.069696 -0.849716 15 1 0 4.640466 -1.429105 -0.029362 16 1 0 0.450990 -2.683504 -0.008363 17 1 0 -2.019216 -2.470295 -0.015364 18 1 0 0.802410 1.605282 0.026302 19 1 0 -1.218888 2.869395 -0.218792 20 1 0 -2.757856 2.168747 -0.237410 21 1 0 2.484707 -1.680453 0.023076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2389955 0.3844381 0.3288734 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.2865683188 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) SCF Done: E(RB+HF-LYP) = -955.216474223 A.U. after 9 cycles Convg = 0.3771D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000217054 RMS 0.000036308 Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.79D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00405 0.00759 0.01259 0.01522 0.01940 Eigenvalues --- 0.01946 0.01960 0.01961 0.01965 0.01988 Eigenvalues --- 0.02051 0.02143 0.02290 0.02659 0.02764 Eigenvalues --- 0.04058 0.07392 0.08103 0.15899 0.15985 Eigenvalues --- 0.16002 0.16012 0.16038 0.16062 0.16076 Eigenvalues --- 0.16171 0.16497 0.22399 0.23157 0.23526 Eigenvalues --- 0.24402 0.24946 0.25019 0.25087 0.25357 Eigenvalues --- 0.34215 0.34544 0.34645 0.34839 0.38354 Eigenvalues --- 0.39294 0.40453 0.43167 0.43614 0.43659 Eigenvalues --- 0.43808 0.43982 0.44383 0.44904 0.51118 Eigenvalues --- 0.60885 0.61202 0.61358 0.62486 0.65437 Eigenvalues --- 0.66341 0.950721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.053 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.37363 -1.36831 -0.45794 0.98501 -0.54557 DIIS coeff's: 0.01318 Cosine: 0.912 > 0.500 Length: 1.483 GDIIS step was calculated using 6 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00293046 RMS(Int)= 0.00000751 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87852 -0.00006 -0.00045 0.00004 -0.00040 2.87811 R2 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R3 2.06736 0.00000 0.00001 0.00001 0.00001 2.06738 R4 2.06853 0.00001 0.00006 0.00000 0.00007 2.06860 R5 2.62583 -0.00003 -0.00001 -0.00010 -0.00011 2.62573 R6 2.65549 -0.00001 0.00003 -0.00000 0.00003 2.65551 R7 2.05415 0.00003 -0.00006 0.00007 0.00002 2.05417 R8 2.62789 0.00002 0.00002 0.00009 0.00011 2.62800 R9 2.05015 0.00003 -0.00005 0.00006 0.00001 2.05016 R10 2.63826 -0.00003 -0.00008 0.00000 -0.00008 2.63817 R11 2.65848 -0.00003 -0.00005 -0.00002 -0.00007 2.65841 R12 2.04414 0.00004 -0.00001 0.00003 0.00003 2.04416 R13 2.66701 0.00000 -0.00007 -0.00008 -0.00015 2.66686 R14 2.65983 0.00001 -0.00018 0.00014 -0.00004 2.65979 R15 3.33756 -0.00008 -0.00013 -0.00010 -0.00023 3.33733 R16 2.61738 0.00022 0.00078 -0.00015 0.00063 2.61801 R17 2.60422 -0.00003 -0.00025 0.00001 -0.00024 2.60398 R18 2.31107 0.00004 0.00010 0.00003 0.00014 2.31121 R19 1.91058 0.00008 0.00026 -0.00007 0.00019 1.91078 R20 1.91112 0.00009 0.00030 -0.00010 0.00021 1.91133 R21 1.90909 0.00004 -0.00008 0.00008 -0.00000 1.90909 A1 1.89689 -0.00003 0.00002 -0.00018 -0.00016 1.89672 A2 1.89467 0.00004 0.00010 0.00016 0.00026 1.89493 A3 1.99597 0.00002 0.00019 0.00005 0.00024 1.99621 A4 1.87276 -0.00001 -0.00004 -0.00002 -0.00006 1.87270 A5 1.89887 -0.00001 -0.00017 -0.00011 -0.00028 1.89859 A6 1.90093 -0.00001 -0.00011 0.00010 -0.00001 1.90091 A7 2.08673 0.00000 0.00010 -0.00004 0.00006 2.08679 A8 2.09240 0.00000 0.00006 -0.00006 -0.00000 2.09240 A9 2.10405 -0.00000 -0.00016 0.00010 -0.00006 2.10398 A10 2.09967 0.00001 -0.00001 0.00005 0.00004 2.09971 A11 2.10056 -0.00000 0.00008 -0.00011 -0.00002 2.10054 A12 2.08295 -0.00001 -0.00008 0.00006 -0.00002 2.08293 A13 2.10768 0.00000 0.00027 -0.00023 0.00004 2.10772 A14 2.08270 0.00002 0.00029 0.00001 0.00030 2.08300 A15 2.09278 -0.00003 -0.00056 0.00022 -0.00033 2.09245 A16 2.09596 0.00000 -0.00027 0.00018 -0.00009 2.09587 A17 2.04414 0.00003 0.00029 -0.00017 0.00012 2.04426 A18 2.14308 -0.00004 -0.00002 -0.00001 -0.00003 2.14305 A19 2.11476 -0.00003 -0.00001 -0.00015 -0.00016 2.11460 A20 2.08274 0.00001 -0.00002 -0.00006 -0.00007 2.08266 A21 2.08567 0.00003 0.00003 0.00020 0.00023 2.08590 A22 2.06154 0.00001 -0.00008 0.00019 0.00011 2.06165 A23 2.09503 -0.00003 -0.00016 -0.00023 -0.00039 2.09464 A24 2.12573 0.00001 0.00020 0.00008 0.00028 2.12601 A25 1.99766 0.00001 0.00027 -0.00012 0.00015 1.99781 A26 2.11806 0.00002 -0.00022 0.00016 -0.00007 2.11799 A27 2.16746 -0.00003 -0.00004 -0.00004 -0.00008 2.16738 A28 2.01446 0.00002 -0.00017 -0.00000 -0.00017 2.01429 A29 2.02606 -0.00001 -0.00055 -0.00014 -0.00068 2.02538 A30 1.98056 -0.00001 -0.00109 0.00048 -0.00061 1.97995 A31 2.25485 -0.00006 -0.00002 -0.00013 -0.00018 2.25467 A32 2.00030 0.00003 0.00020 -0.00004 0.00013 2.00043 A33 2.02802 0.00003 -0.00008 0.00018 0.00007 2.02808 D1 -2.06841 0.00000 0.00026 0.00039 0.00064 -2.06777 D2 1.06996 0.00001 0.00034 -0.00027 0.00007 1.07003 D3 2.18317 0.00001 0.00024 0.00042 0.00066 2.18383 D4 -0.96165 0.00001 0.00033 -0.00024 0.00009 -0.96156 D5 0.05687 -0.00002 0.00018 0.00014 0.00032 0.05719 D6 -3.08794 -0.00002 0.00026 -0.00051 -0.00025 -3.08819 D7 -0.00230 -0.00000 0.00059 -0.00060 -0.00001 -0.00231 D8 3.13594 -0.00000 0.00027 -0.00047 -0.00020 3.13574 D9 -3.14040 -0.00000 -0.00003 -0.00008 -0.00011 -3.14051 D10 -0.00216 -0.00000 -0.00035 0.00005 -0.00030 -0.00246 D11 0.00197 0.00000 -0.00006 0.00063 0.00057 0.00254 D12 -3.13750 -0.00001 -0.00080 -0.00005 -0.00084 -3.13834 D13 3.14005 0.00000 0.00056 0.00011 0.00068 3.14072 D14 0.00058 -0.00001 -0.00018 -0.00056 -0.00074 -0.00016 D15 -0.00219 0.00000 -0.00041 0.00015 -0.00026 -0.00245 D16 3.13313 0.00000 -0.00017 0.00006 -0.00011 3.13302 D17 -3.14047 0.00000 -0.00009 0.00002 -0.00007 -3.14054 D18 -0.00515 0.00000 0.00014 -0.00006 0.00008 -0.00507 D19 0.00285 -0.00000 -0.00066 -0.00022 -0.00088 0.00197 D20 -3.14099 0.00001 0.00012 0.00050 0.00062 -3.14037 D21 3.13670 0.00000 -0.00020 0.00001 -0.00019 3.13650 D22 -0.00715 0.00002 0.00058 0.00073 0.00131 -0.00584 D23 -0.00715 0.00000 0.00083 -0.00023 0.00060 -0.00655 D24 3.09008 0.00000 -0.00001 0.00068 0.00067 3.09075 D25 -3.14095 -0.00001 0.00037 -0.00046 -0.00009 -3.14104 D26 -0.04372 -0.00000 -0.00047 0.00045 -0.00002 -0.04374 D27 3.12087 -0.00004 -0.00597 -0.00197 -0.00794 3.11294 D28 -0.02826 0.00003 0.00189 0.00016 0.00205 -0.02622 D29 -0.01853 -0.00005 -0.00673 -0.00267 -0.00939 -0.02792 D30 3.11552 0.00002 0.00113 -0.00053 0.00059 3.11611 D31 0.00685 0.00000 -0.00030 0.00027 -0.00003 0.00682 D32 -3.08956 -0.00000 0.00057 -0.00065 -0.00008 -3.08964 D33 -3.12846 0.00000 -0.00054 0.00035 -0.00018 -3.12865 D34 0.05832 -0.00000 0.00033 -0.00057 -0.00024 0.05808 D35 0.39486 0.00004 0.00621 0.00009 0.00631 0.40117 D36 2.77495 0.00004 0.00358 0.00071 0.00428 2.77923 D37 -2.79277 0.00005 0.00533 0.00104 0.00637 -2.78639 D38 -0.41268 0.00004 0.00270 0.00165 0.00435 -0.40833 D39 3.13168 -0.00001 0.00347 0.00006 0.00353 3.13521 D40 -0.00227 -0.00008 -0.00448 -0.00210 -0.00659 -0.00885 D41 -0.00659 -0.00001 0.00338 0.00073 0.00412 -0.00247 D42 -3.14053 -0.00008 -0.00457 -0.00143 -0.00600 3.13665 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.011593 0.001800 NO RMS Displacement 0.002931 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.801428 0.000000 3 C 6.116919 1.389474 0.000000 4 C 4.537711 2.427034 2.790625 0.000000 5 C 3.816191 1.405236 2.414975 1.396062 0.000000 6 C 6.587386 2.411366 1.390677 2.413864 2.784636 7 C 5.933345 2.820042 2.437318 1.406771 2.436612 8 C 1.523033 3.730561 4.922986 3.039848 2.519457 9 N 6.845399 4.204520 3.710090 2.418279 3.697334 10 N 2.440655 2.403081 3.681090 2.464635 1.411244 11 O 2.398704 4.335833 5.318288 2.891906 2.957861 12 Cl 8.350360 4.030679 2.731078 4.044963 4.550590 13 H 1.094638 5.467683 6.752222 5.050709 4.446122 14 H 1.094009 5.511887 6.794093 5.079032 4.484056 15 H 1.094654 4.658825 6.037529 4.951261 3.959357 16 H 4.761800 1.087021 2.148819 3.414663 2.170052 17 H 6.948811 2.151997 1.084899 3.875446 3.403132 18 H 4.259310 3.403049 3.872282 1.081724 2.144612 19 H 6.641737 4.730849 4.461010 2.575822 3.959636 20 H 7.770219 4.750251 3.998222 3.285834 4.464215 21 H 2.501256 2.495171 3.880918 3.327781 2.049371 6 7 8 9 10 6 C 0.000000 7 C 1.407499 0.000000 8 C 5.205059 4.444212 0.000000 9 N 2.440507 1.385390 5.323235 0.000000 10 N 4.194693 3.745748 1.377968 4.882403 0.000000 11 O 5.279590 4.243290 1.223041 4.830469 2.299631 12 Cl 1.766040 2.747544 6.950871 3.030198 5.960255 13 H 7.161274 6.438631 2.141373 7.259225 3.140527 14 H 7.197101 6.468716 2.139586 7.297003 3.179528 15 H 6.725309 6.288073 2.212238 7.348394 2.559246 16 H 3.394816 3.907050 3.995056 5.291450 2.620828 17 H 2.142353 3.413015 5.860850 4.579957 4.553366 18 H 3.399570 2.160030 2.746279 2.652157 2.701448 19 H 3.297405 2.035652 5.133655 1.011140 4.948419 20 H 2.621739 2.042748 6.250368 1.011431 5.726895 21 H 4.678409 4.485779 2.036822 5.718280 1.010245 11 12 13 14 15 11 O 0.000000 12 Cl 6.935890 0.000000 13 H 2.725011 8.908515 0.000000 14 H 2.686218 8.940689 1.762734 0.000000 15 H 3.314055 8.484510 1.779904 1.780875 0.000000 16 H 4.837530 4.879806 5.454488 5.502286 4.373720 17 H 6.347255 2.849929 7.598819 7.642201 6.740889 18 H 2.186015 4.906706 4.667513 4.687902 4.893164 19 H 4.440711 3.995004 7.027261 6.979463 7.270018 20 H 5.788529 2.588866 8.229443 8.197798 8.229770 21 H 3.159958 6.411564 3.240500 3.298714 2.171204 16 17 18 19 20 16 H 0.000000 17 H 2.479326 0.000000 18 H 4.303410 4.957135 0.000000 19 H 5.802424 5.402766 2.397581 0.000000 20 H 5.821623 4.702097 3.614513 1.690896 0.000000 21 H 2.268023 4.572925 3.691581 5.872188 6.509368 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.593582 -0.335648 0.004426 2 6 0 -0.010155 -1.699209 -0.000498 3 6 0 -1.394768 -1.583160 -0.004710 4 6 0 0.180455 0.720249 0.019102 5 6 0 0.782824 -0.539138 0.009946 6 6 0 -1.993800 -0.328144 0.004129 7 6 0 -1.220521 0.847792 0.020418 8 6 0 3.180873 0.233222 -0.012011 9 7 0 -1.802018 2.103282 0.090503 10 7 0 2.182857 -0.716666 0.009725 11 8 0 2.980900 1.439520 -0.038149 12 17 0 -3.755818 -0.210524 -0.014697 13 1 0 5.101877 0.014387 0.908497 14 1 0 5.141167 0.066571 -0.853027 15 1 0 4.640753 -1.428875 -0.025536 16 1 0 0.450901 -2.683575 -0.008483 17 1 0 -2.019210 -2.470230 -0.018237 18 1 0 0.802304 1.605274 0.031894 19 1 0 -1.219441 2.869205 -0.219932 20 1 0 -2.758256 2.168477 -0.232530 21 1 0 2.484805 -1.680594 0.025992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2387584 0.3844803 0.3289073 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.3003294821 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) SCF Done: E(RB+HF-LYP) = -955.216476015 A.U. after 9 cycles Convg = 0.5701D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000078334 RMS 0.000015953 Step number 17 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.26D+00 RLast= 1.98D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00390 0.00755 0.00920 0.01514 0.01873 Eigenvalues --- 0.01945 0.01948 0.01964 0.01966 0.01985 Eigenvalues --- 0.02006 0.02095 0.02169 0.02297 0.02766 Eigenvalues --- 0.04138 0.07303 0.08100 0.15843 0.15984 Eigenvalues --- 0.15992 0.16003 0.16012 0.16052 0.16082 Eigenvalues --- 0.16208 0.16423 0.22393 0.23209 0.23587 Eigenvalues --- 0.24318 0.24926 0.25001 0.25221 0.25447 Eigenvalues --- 0.34226 0.34535 0.34686 0.34801 0.38789 Eigenvalues --- 0.39382 0.40455 0.43086 0.43596 0.43661 Eigenvalues --- 0.43808 0.43936 0.44317 0.45008 0.49892 Eigenvalues --- 0.59438 0.61177 0.61335 0.61781 0.63719 Eigenvalues --- 0.70363 0.950141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.052 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.26286 -0.25416 -0.10468 0.04728 0.10887 DIIS coeff's: -0.07533 0.01516 Cosine: 0.520 > 0.500 Length: 2.155 GDIIS step was calculated using 7 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00085024 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87811 0.00003 -0.00012 0.00014 0.00002 2.87813 R2 2.06857 0.00001 0.00002 0.00002 0.00003 2.06860 R3 2.06738 -0.00000 -0.00000 -0.00000 -0.00000 2.06738 R4 2.06860 -0.00001 0.00002 -0.00003 -0.00001 2.06858 R5 2.62573 0.00000 -0.00003 0.00002 -0.00001 2.62571 R6 2.65551 -0.00000 -0.00001 0.00001 -0.00000 2.65551 R7 2.05417 0.00003 0.00005 0.00002 0.00007 2.05424 R8 2.62800 0.00000 0.00002 0.00001 0.00003 2.62803 R9 2.05016 0.00003 0.00005 0.00003 0.00008 2.05024 R10 2.63817 -0.00000 -0.00002 0.00001 -0.00002 2.63816 R11 2.65841 0.00001 -0.00005 0.00005 0.00000 2.65842 R12 2.04416 0.00001 0.00004 -0.00000 0.00003 2.04420 R13 2.66686 0.00007 0.00004 0.00007 0.00011 2.66697 R14 2.65979 -0.00001 0.00000 -0.00002 -0.00002 2.65977 R15 3.33733 -0.00003 -0.00017 -0.00000 -0.00017 3.33716 R16 2.61801 0.00002 0.00023 -0.00010 0.00013 2.61814 R17 2.60398 0.00008 -0.00000 0.00011 0.00011 2.60409 R18 2.31121 -0.00003 0.00003 -0.00005 -0.00003 2.31119 R19 1.91078 0.00001 0.00009 -0.00006 0.00003 1.91081 R20 1.91133 0.00001 0.00009 -0.00005 0.00004 1.91137 R21 1.90909 0.00004 0.00004 0.00003 0.00007 1.90916 A1 1.89672 -0.00001 -0.00016 -0.00006 -0.00021 1.89651 A2 1.89493 0.00002 0.00020 0.00007 0.00027 1.89520 A3 1.99621 -0.00000 0.00010 -0.00009 0.00001 1.99622 A4 1.87270 -0.00001 -0.00005 -0.00002 -0.00007 1.87263 A5 1.89859 -0.00000 -0.00014 0.00001 -0.00013 1.89846 A6 1.90091 0.00000 0.00004 0.00008 0.00012 1.90104 A7 2.08679 -0.00000 0.00003 -0.00002 0.00000 2.08680 A8 2.09240 0.00000 0.00000 0.00001 0.00002 2.09242 A9 2.10398 -0.00000 -0.00003 0.00001 -0.00002 2.10396 A10 2.09971 0.00001 0.00004 0.00001 0.00006 2.09977 A11 2.10054 -0.00000 -0.00001 -0.00001 -0.00001 2.10052 A12 2.08293 -0.00001 -0.00004 -0.00001 -0.00004 2.08289 A13 2.10772 -0.00001 -0.00002 -0.00001 -0.00003 2.10769 A14 2.08300 -0.00000 0.00013 -0.00009 0.00004 2.08304 A15 2.09245 0.00001 -0.00011 0.00011 -0.00000 2.09244 A16 2.09587 -0.00000 -0.00003 0.00002 -0.00001 2.09586 A17 2.04426 -0.00000 0.00000 0.00001 0.00001 2.04427 A18 2.14305 0.00000 0.00003 -0.00003 0.00000 2.14306 A19 2.11460 -0.00002 -0.00012 0.00001 -0.00012 2.11449 A20 2.08266 0.00002 0.00003 0.00004 0.00007 2.08273 A21 2.08590 -0.00000 0.00009 -0.00004 0.00004 2.08595 A22 2.06165 0.00001 0.00010 -0.00000 0.00010 2.06175 A23 2.09464 0.00001 -0.00009 0.00007 -0.00002 2.09462 A24 2.12601 -0.00002 -0.00001 -0.00007 -0.00008 2.12593 A25 1.99781 -0.00001 -0.00001 0.00000 -0.00001 1.99780 A26 2.11799 0.00002 0.00001 0.00005 0.00006 2.11804 A27 2.16738 -0.00001 0.00000 -0.00005 -0.00004 2.16733 A28 2.01429 -0.00001 -0.00000 -0.00004 -0.00002 2.01427 A29 2.02538 -0.00000 -0.00010 0.00003 -0.00006 2.02532 A30 1.97995 0.00001 -0.00002 0.00007 0.00007 1.98002 A31 2.25467 -0.00000 0.00001 -0.00005 -0.00004 2.25463 A32 2.00043 -0.00000 -0.00001 0.00001 0.00001 2.00044 A33 2.02808 0.00000 -0.00001 0.00004 0.00003 2.02811 D1 -2.06777 0.00001 0.00011 0.00012 0.00024 -2.06753 D2 1.07003 -0.00000 -0.00014 -0.00002 -0.00016 1.06988 D3 2.18383 0.00001 0.00015 0.00014 0.00029 2.18411 D4 -0.96156 0.00000 -0.00011 -0.00000 -0.00011 -0.96166 D5 0.05719 -0.00001 -0.00011 0.00004 -0.00008 0.05712 D6 -3.08819 -0.00002 -0.00037 -0.00010 -0.00047 -3.08866 D7 -0.00231 0.00000 -0.00003 0.00026 0.00022 -0.00208 D8 3.13574 0.00000 -0.00005 0.00010 0.00005 3.13579 D9 -3.14051 0.00000 -0.00009 0.00022 0.00013 -3.14039 D10 -0.00246 0.00000 -0.00011 0.00006 -0.00005 -0.00251 D11 0.00254 -0.00000 0.00005 -0.00026 -0.00021 0.00233 D12 -3.13834 -0.00001 -0.00033 -0.00012 -0.00045 -3.13879 D13 3.14072 -0.00000 0.00011 -0.00022 -0.00011 3.14061 D14 -0.00016 -0.00000 -0.00028 -0.00008 -0.00036 -0.00052 D15 -0.00245 -0.00000 0.00000 -0.00009 -0.00008 -0.00254 D16 3.13302 -0.00000 0.00004 -0.00007 -0.00003 3.13299 D17 -3.14054 0.00000 0.00003 0.00006 0.00009 -3.14045 D18 -0.00507 0.00000 0.00006 0.00009 0.00014 -0.00492 D19 0.00197 0.00000 -0.00004 0.00009 0.00006 0.00203 D20 -3.14037 0.00000 0.00037 -0.00005 0.00031 -3.14006 D21 3.13650 0.00001 0.00023 0.00027 0.00050 3.13701 D22 -0.00584 0.00001 0.00064 0.00012 0.00076 -0.00508 D23 -0.00655 0.00000 0.00001 0.00008 0.00008 -0.00646 D24 3.09075 -0.00000 0.00005 -0.00005 -0.00000 3.09075 D25 -3.14104 -0.00001 -0.00027 -0.00010 -0.00037 -3.14141 D26 -0.04374 -0.00001 -0.00023 -0.00023 -0.00046 -0.04419 D27 3.11294 -0.00001 -0.00074 -0.00025 -0.00099 3.11195 D28 -0.02622 0.00001 0.00069 0.00025 0.00095 -0.02527 D29 -0.02792 -0.00001 -0.00113 -0.00010 -0.00124 -0.02916 D30 3.11611 0.00001 0.00030 0.00040 0.00070 3.11680 D31 0.00682 -0.00000 0.00001 -0.00008 -0.00007 0.00675 D32 -3.08964 0.00000 -0.00003 0.00005 0.00002 -3.08963 D33 -3.12865 -0.00000 -0.00002 -0.00010 -0.00013 -3.12877 D34 0.05808 0.00000 -0.00006 0.00002 -0.00004 0.05804 D35 0.40117 0.00001 0.00087 0.00019 0.00106 0.40223 D36 2.77923 0.00001 0.00080 0.00029 0.00109 2.78031 D37 -2.78639 0.00000 0.00091 0.00006 0.00098 -2.78542 D38 -0.40833 0.00001 0.00084 0.00016 0.00100 -0.40733 D39 3.13521 -0.00002 -0.00066 0.00005 -0.00061 3.13460 D40 -0.00885 -0.00003 -0.00211 -0.00046 -0.00257 -0.01142 D41 -0.00247 -0.00001 -0.00040 0.00019 -0.00021 -0.00267 D42 3.13665 -0.00002 -0.00185 -0.00032 -0.00217 3.13449 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004041 0.001800 NO RMS Displacement 0.000850 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.801547 0.000000 3 C 6.117024 1.389467 0.000000 4 C 4.537757 2.427015 2.790605 0.000000 5 C 3.816276 1.405235 2.414971 1.396053 0.000000 6 C 6.587543 2.411415 1.390694 2.413927 2.784712 7 C 5.933393 2.819980 2.437244 1.406773 2.436585 8 C 1.523041 3.730642 4.923058 3.039907 2.519533 9 N 6.845466 4.204529 3.710077 2.418326 3.697369 10 N 2.440697 2.403136 3.681143 2.464679 1.411300 11 O 2.398737 4.335814 5.318257 2.891914 2.957856 12 Cl 8.350428 4.030662 2.731068 4.044940 4.550578 13 H 1.094656 5.467681 6.752022 5.050014 4.445840 14 H 1.094008 5.512178 6.794542 5.079840 4.484547 15 H 1.094647 4.658971 6.037671 4.951329 3.959456 16 H 4.761927 1.087057 2.148852 3.414673 2.170069 17 H 6.948953 2.152016 1.084940 3.875467 3.403162 18 H 4.259356 3.403065 3.872281 1.081742 2.144641 19 H 6.642098 4.730875 4.460931 2.576034 3.959791 20 H 7.770551 4.750202 3.998048 3.286003 4.464318 21 H 2.501347 2.495247 3.880989 3.327861 2.049456 6 7 8 9 10 6 C 0.000000 7 C 1.407488 0.000000 8 C 5.205204 4.444271 0.000000 9 N 2.440506 1.385460 5.323336 0.000000 10 N 4.194826 3.745784 1.378023 4.882489 0.000000 11 O 5.279642 4.243300 1.223027 4.830546 2.299642 12 Cl 1.765950 2.747490 6.950921 3.030128 5.960301 13 H 7.160851 6.437907 2.141236 7.258314 3.140364 14 H 7.197864 6.469560 2.139791 7.298049 3.179830 15 H 6.725504 6.288146 2.212249 7.348483 2.559274 16 H 3.394895 3.907025 3.995133 5.291497 2.620865 17 H 2.142375 3.412983 5.860953 4.579976 4.553443 18 H 3.399627 2.160044 2.746351 2.652186 2.701520 19 H 3.297307 2.035717 5.133969 1.011158 4.948708 20 H 2.621509 2.042793 6.250654 1.011452 5.727132 21 H 4.678562 4.485840 2.036918 5.718410 1.010282 11 12 13 14 15 11 O 0.000000 12 Cl 6.935844 0.000000 13 H 2.724822 8.907925 0.000000 14 H 2.686546 8.941434 1.762705 0.000000 15 H 3.314081 8.484631 1.779832 1.780945 0.000000 16 H 4.837515 4.879829 5.454814 5.502283 4.373862 17 H 6.347254 2.849947 7.598782 7.642572 6.741067 18 H 2.186065 4.906668 4.666692 4.688823 4.893232 19 H 4.440959 3.994725 7.026658 6.980820 7.270434 20 H 5.788755 2.588395 8.228727 8.199216 8.230155 21 H 3.160014 6.411632 3.241043 3.298441 2.171223 16 17 18 19 20 16 H 0.000000 17 H 2.479360 0.000000 18 H 4.303456 4.957174 0.000000 19 H 5.802484 5.402676 2.397855 0.000000 20 H 5.821601 4.701882 3.614732 1.690968 0.000000 21 H 2.268052 4.573002 3.691704 5.872458 6.509568 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.593663 -0.335555 0.005623 2 6 0 -0.010169 -1.699208 -0.001003 3 6 0 -1.394774 -1.583149 -0.005048 4 6 0 0.180457 0.720224 0.019298 5 6 0 0.782824 -0.539151 0.009837 6 6 0 -1.993876 -0.328150 0.004079 7 6 0 -1.220526 0.847723 0.020596 8 6 0 3.180938 0.233251 -0.012370 9 7 0 -1.802064 2.103254 0.090994 10 7 0 2.182912 -0.716693 0.009994 11 8 0 2.980874 1.439493 -0.039755 12 17 0 -3.755804 -0.210495 -0.014581 13 1 0 5.101151 0.015577 0.909744 14 1 0 5.142066 0.065665 -0.851774 15 1 0 4.640897 -1.428812 -0.022838 16 1 0 0.450910 -2.683601 -0.009331 17 1 0 -2.019235 -2.470252 -0.018830 18 1 0 0.802284 1.605288 0.031918 19 1 0 -1.219798 2.869157 -0.220131 20 1 0 -2.758632 2.168272 -0.231164 21 1 0 2.484870 -1.680672 0.025340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2387905 0.3844723 0.3289035 202 basis functions, 396 primitive gaussians, 202 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.2969399007 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) SCF Done: E(RB+HF-LYP) = -955.216476190 A.U. after 8 cycles Convg = 0.3203D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000038467 RMS 0.000006929 Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 4.73D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00408 0.00692 0.00931 0.01490 0.01598 Eigenvalues --- 0.01943 0.01945 0.01965 0.01970 0.01981 Eigenvalues --- 0.01988 0.02073 0.02164 0.02302 0.02778 Eigenvalues --- 0.04152 0.07257 0.08087 0.15934 0.15987 Eigenvalues --- 0.15992 0.16002 0.16044 0.16054 0.16072 Eigenvalues --- 0.16174 0.16506 0.22396 0.23284 0.23455 Eigenvalues --- 0.24449 0.24784 0.24990 0.25199 0.25338 Eigenvalues --- 0.34389 0.34555 0.34662 0.34921 0.38574 Eigenvalues --- 0.39266 0.40497 0.43065 0.43568 0.43664 Eigenvalues --- 0.43807 0.43832 0.44218 0.44562 0.49891 Eigenvalues --- 0.57334 0.60983 0.61231 0.61797 0.63166 Eigenvalues --- 0.68714 0.950441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.296 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.22681 -0.21419 -0.11083 0.09370 0.04338 DIIS coeff's: -0.08036 0.04199 -0.00050 Cosine: 0.881 > 0.500 Length: 1.252 GDIIS step was calculated using 8 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00019231 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87813 0.00002 0.00003 0.00004 0.00007 2.87820 R2 2.06860 0.00000 0.00001 0.00000 0.00001 2.06861 R3 2.06738 -0.00000 -0.00000 -0.00001 -0.00001 2.06737 R4 2.06858 -0.00000 -0.00001 -0.00000 -0.00001 2.06857 R5 2.62571 -0.00000 -0.00000 -0.00000 -0.00001 2.62570 R6 2.65551 -0.00000 -0.00000 -0.00000 -0.00000 2.65551 R7 2.05424 0.00000 0.00002 -0.00001 0.00001 2.05425 R8 2.62803 -0.00000 0.00001 -0.00001 -0.00000 2.62803 R9 2.05024 0.00000 0.00002 0.00000 0.00002 2.05026 R10 2.63816 0.00000 0.00000 -0.00000 -0.00000 2.63815 R11 2.65842 -0.00000 0.00000 -0.00001 -0.00000 2.65841 R12 2.04420 0.00000 0.00001 -0.00000 0.00000 2.04420 R13 2.66697 0.00002 0.00002 0.00003 0.00005 2.66702 R14 2.65977 0.00001 0.00001 0.00002 0.00003 2.65980 R15 3.33716 0.00000 -0.00003 0.00001 -0.00002 3.33715 R16 2.61814 -0.00002 -0.00003 -0.00001 -0.00003 2.61811 R17 2.60409 0.00004 0.00004 0.00004 0.00008 2.60416 R18 2.31119 -0.00002 -0.00001 -0.00002 -0.00003 2.31115 R19 1.91081 -0.00001 -0.00001 -0.00000 -0.00001 1.91080 R20 1.91137 -0.00001 -0.00002 -0.00000 -0.00002 1.91135 R21 1.90916 0.00001 0.00002 -0.00000 0.00002 1.90917 A1 1.89651 -0.00000 -0.00005 -0.00002 -0.00006 1.89645 A2 1.89520 -0.00000 0.00005 -0.00002 0.00003 1.89523 A3 1.99622 -0.00000 -0.00001 -0.00002 -0.00003 1.99620 A4 1.87263 0.00000 -0.00001 0.00002 0.00001 1.87264 A5 1.89846 0.00000 -0.00002 0.00002 -0.00000 1.89846 A6 1.90104 0.00001 0.00003 0.00003 0.00006 1.90110 A7 2.08680 -0.00000 -0.00000 -0.00001 -0.00001 2.08679 A8 2.09242 0.00000 -0.00000 0.00001 0.00000 2.09242 A9 2.10396 0.00000 0.00001 0.00000 0.00001 2.10397 A10 2.09977 0.00000 0.00001 -0.00001 0.00000 2.09977 A11 2.10052 -0.00000 -0.00001 0.00001 -0.00000 2.10052 A12 2.08289 0.00000 -0.00000 0.00000 -0.00000 2.08289 A13 2.10769 -0.00000 -0.00003 0.00002 -0.00001 2.10768 A14 2.08304 -0.00000 -0.00001 -0.00001 -0.00002 2.08301 A15 2.09244 0.00000 0.00004 -0.00001 0.00003 2.09248 A16 2.09586 0.00000 0.00001 0.00001 0.00002 2.09588 A17 2.04427 -0.00001 -0.00002 0.00000 -0.00002 2.04425 A18 2.14306 0.00000 0.00001 -0.00001 -0.00001 2.14305 A19 2.11449 0.00000 -0.00003 0.00003 0.00000 2.11449 A20 2.08273 -0.00000 0.00001 -0.00002 -0.00001 2.08273 A21 2.08595 0.00000 0.00001 -0.00001 0.00000 2.08595 A22 2.06175 -0.00000 0.00003 -0.00004 -0.00001 2.06174 A23 2.09462 -0.00000 -0.00000 -0.00001 -0.00001 2.09461 A24 2.12593 0.00000 -0.00003 0.00004 0.00002 2.12595 A25 1.99780 -0.00001 -0.00002 -0.00004 -0.00006 1.99774 A26 2.11804 0.00001 0.00002 0.00002 0.00005 2.11809 A27 2.16733 0.00001 -0.00001 0.00002 0.00001 2.16735 A28 2.01427 -0.00000 -0.00004 0.00003 -0.00000 2.01426 A29 2.02532 -0.00000 -0.00002 0.00000 -0.00002 2.02530 A30 1.98002 0.00000 0.00005 -0.00005 -0.00000 1.98002 A31 2.25463 0.00000 -0.00000 -0.00000 -0.00000 2.25462 A32 2.00044 -0.00000 -0.00001 0.00000 -0.00001 2.00043 A33 2.02811 0.00000 0.00001 0.00000 0.00001 2.02812 D1 -2.06753 0.00000 0.00005 0.00006 0.00010 -2.06743 D2 1.06988 -0.00000 -0.00006 0.00002 -0.00004 1.06984 D3 2.18411 0.00000 0.00006 0.00006 0.00011 2.18423 D4 -0.96166 -0.00000 -0.00005 0.00002 -0.00003 -0.96169 D5 0.05712 0.00000 -0.00001 0.00005 0.00004 0.05715 D6 -3.08866 -0.00000 -0.00012 0.00001 -0.00011 -3.08877 D7 -0.00208 -0.00000 0.00000 -0.00010 -0.00010 -0.00218 D8 3.13579 -0.00000 -0.00001 -0.00001 -0.00002 3.13577 D9 -3.14039 -0.00000 0.00003 -0.00008 -0.00005 -3.14043 D10 -0.00251 0.00000 0.00001 0.00002 0.00003 -0.00248 D11 0.00233 0.00000 -0.00003 0.00006 0.00003 0.00237 D12 -3.13879 0.00000 -0.00004 0.00003 -0.00001 -3.13881 D13 3.14061 -0.00000 -0.00005 0.00004 -0.00002 3.14060 D14 -0.00052 -0.00000 -0.00007 0.00000 -0.00006 -0.00058 D15 -0.00254 0.00000 0.00000 0.00008 0.00008 -0.00246 D16 3.13299 0.00000 0.00000 0.00009 0.00009 3.13308 D17 -3.14045 0.00000 0.00002 -0.00001 0.00001 -3.14045 D18 -0.00492 0.00000 0.00002 -0.00000 0.00002 -0.00491 D19 0.00203 0.00000 0.00005 0.00000 0.00005 0.00208 D20 -3.14006 0.00000 0.00006 0.00004 0.00010 -3.13996 D21 3.13701 0.00000 0.00010 -0.00006 0.00005 3.13706 D22 -0.00508 0.00000 0.00012 -0.00002 0.00010 -0.00498 D23 -0.00646 -0.00000 -0.00004 -0.00003 -0.00006 -0.00653 D24 3.09075 -0.00000 -0.00000 -0.00004 -0.00004 3.09071 D25 -3.14141 -0.00000 -0.00010 0.00003 -0.00006 -3.14147 D26 -0.04419 -0.00000 -0.00006 0.00002 -0.00004 -0.04423 D27 3.11195 0.00000 0.00009 0.00010 0.00020 3.11215 D28 -0.02527 0.00000 0.00012 0.00023 0.00035 -0.02492 D29 -0.02916 -0.00000 0.00008 0.00007 0.00015 -0.02901 D30 3.11680 0.00000 0.00010 0.00020 0.00030 3.11710 D31 0.00675 -0.00000 0.00001 -0.00001 0.00000 0.00675 D32 -3.08963 -0.00000 -0.00002 -0.00000 -0.00003 -3.08965 D33 -3.12877 -0.00000 0.00001 -0.00003 -0.00001 -3.12878 D34 0.05804 -0.00000 -0.00002 -0.00001 -0.00004 0.05800 D35 0.40223 -0.00000 -0.00003 0.00001 -0.00002 0.40221 D36 2.78031 -0.00000 -0.00002 -0.00003 -0.00005 2.78027 D37 -2.78542 0.00000 0.00000 0.00000 0.00001 -2.78541 D38 -0.40733 -0.00000 0.00002 -0.00004 -0.00002 -0.40735 D39 3.13460 -0.00000 -0.00029 0.00001 -0.00028 3.13432 D40 -0.01142 -0.00001 -0.00031 -0.00012 -0.00043 -0.01186 D41 -0.00267 0.00000 -0.00018 0.00005 -0.00013 -0.00281 D42 3.13449 -0.00000 -0.00021 -0.00008 -0.00028 3.13421 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000192 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.523 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,14) 1.094 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3895 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4052 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0871 -DE/DX = 0.0 ! ! R8 R(3,6) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0849 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R11 R(4,7) 1.4068 -DE/DX = 0.0 ! ! R12 R(4,18) 1.0817 -DE/DX = 0.0 ! ! R13 R(5,10) 1.4113 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4075 -DE/DX = 0.0 ! ! R15 R(6,12) 1.766 -DE/DX = 0.0 ! ! R16 R(7,9) 1.3855 -DE/DX = 0.0 ! ! R17 R(8,10) 1.378 -DE/DX = 0.0 ! ! R18 R(8,11) 1.223 -DE/DX = 0.0 ! ! R19 R(9,19) 1.0112 -DE/DX = 0.0 ! ! R20 R(9,20) 1.0115 -DE/DX = 0.0 ! ! R21 R(10,21) 1.0103 -DE/DX = 0.0 ! ! A1 A(8,1,13) 108.6621 -DE/DX = 0.0 ! ! A2 A(8,1,14) 108.587 -DE/DX = 0.0 ! ! A3 A(8,1,15) 114.3752 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.2938 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.7737 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.9213 -DE/DX = 0.0 ! ! A7 A(3,2,5) 119.5648 -DE/DX = 0.0 ! ! A8 A(3,2,16) 119.8867 -DE/DX = 0.0 ! ! A9 A(5,2,16) 120.5483 -DE/DX = 0.0 ! ! A10 A(2,3,6) 120.3078 -DE/DX = 0.0 ! ! A11 A(2,3,17) 120.3512 -DE/DX = 0.0 ! ! A12 A(6,3,17) 119.3407 -DE/DX = 0.0 ! ! A13 A(5,4,7) 120.7617 -DE/DX = 0.0 ! ! A14 A(5,4,18) 119.3491 -DE/DX = 0.0 ! ! A15 A(7,4,18) 119.8881 -DE/DX = 0.0 ! ! A16 A(2,5,4) 120.0839 -DE/DX = 0.0 ! ! A17 A(2,5,10) 117.128 -DE/DX = 0.0 ! ! A18 A(4,5,10) 122.7881 -DE/DX = 0.0 ! ! A19 A(3,6,7) 121.1513 -DE/DX = 0.0 ! ! A20 A(3,6,12) 119.3318 -DE/DX = 0.0 ! ! A21 A(7,6,12) 119.516 -DE/DX = 0.0 ! ! A22 A(4,7,6) 118.1294 -DE/DX = 0.0 ! ! A23 A(4,7,9) 120.013 -DE/DX = 0.0 ! ! A24 A(6,7,9) 121.8069 -DE/DX = 0.0 ! ! A25 A(1,8,10) 114.4654 -DE/DX = 0.0 ! ! A26 A(1,8,11) 121.355 -DE/DX = 0.0 ! ! A27 A(10,8,11) 124.1791 -DE/DX = 0.0 ! ! A28 A(7,9,19) 115.409 -DE/DX = 0.0 ! ! A29 A(7,9,20) 116.0425 -DE/DX = 0.0 ! ! A30 A(19,9,20) 113.4471 -DE/DX = 0.0 ! ! A31 A(5,10,8) 129.1807 -DE/DX = 0.0 ! ! A32 A(5,10,21) 114.6167 -DE/DX = 0.0 ! ! A33 A(8,10,21) 116.2021 -DE/DX = 0.0 ! ! D1 D(13,1,8,10) -118.4608 -DE/DX = 0.0 ! ! D2 D(13,1,8,11) 61.2994 -DE/DX = 0.0 ! ! D3 D(14,1,8,10) 125.1405 -DE/DX = 0.0 ! ! D4 D(14,1,8,11) -55.0993 -DE/DX = 0.0 ! ! D5 D(15,1,8,10) 3.2725 -DE/DX = 0.0 ! ! D6 D(15,1,8,11) -176.9673 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.1195 -DE/DX = 0.0 ! ! D8 D(5,2,3,17) 179.6677 -DE/DX = 0.0 ! ! D9 D(16,2,3,6) -179.9309 -DE/DX = 0.0 ! ! D10 D(16,2,3,17) -0.1437 -DE/DX = 0.0 ! ! D11 D(3,2,5,4) 0.1337 -DE/DX = 0.0 ! ! D12 D(3,2,5,10) -179.8397 -DE/DX = 0.0 ! ! D13 D(16,2,5,4) 179.9438 -DE/DX = 0.0 ! ! D14 D(16,2,5,10) -0.0295 -DE/DX = 0.0 ! ! D15 D(2,3,6,7) -0.1454 -DE/DX = 0.0 ! ! D16 D(2,3,6,12) 179.5072 -DE/DX = 0.0 ! ! D17 D(17,3,6,7) -179.9348 -DE/DX = 0.0 ! ! D18 D(17,3,6,12) -0.2821 -DE/DX = 0.0 ! ! D19 D(7,4,5,2) 0.1163 -DE/DX = 0.0 ! ! D20 D(7,4,5,10) -179.9119 -DE/DX = 0.0 ! ! D21 D(18,4,5,2) 179.7373 -DE/DX = 0.0 ! ! D22 D(18,4,5,10) -0.2909 -DE/DX = 0.0 ! ! D23 D(5,4,7,6) -0.3703 -DE/DX = 0.0 ! ! D24 D(5,4,7,9) 177.0869 -DE/DX = 0.0 ! ! D25 D(18,4,7,6) -179.9893 -DE/DX = 0.0 ! ! D26 D(18,4,7,9) -2.5321 -DE/DX = 0.0 ! ! D27 D(2,5,10,8) 178.3018 -DE/DX = 0.0 ! ! D28 D(2,5,10,21) -1.4478 -DE/DX = 0.0 ! ! D29 D(4,5,10,8) -1.6708 -DE/DX = 0.0 ! ! D30 D(4,5,10,21) 178.5796 -DE/DX = 0.0 ! ! D31 D(3,6,7,4) 0.3865 -DE/DX = 0.0 ! ! D32 D(3,6,7,9) -177.0226 -DE/DX = 0.0 ! ! D33 D(12,6,7,4) -179.2655 -DE/DX = 0.0 ! ! D34 D(12,6,7,9) 3.3254 -DE/DX = 0.0 ! ! D35 D(4,7,9,19) 23.0461 -DE/DX = 0.0 ! ! D36 D(4,7,9,20) 159.3003 -DE/DX = 0.0 ! ! D37 D(6,7,9,19) -159.5927 -DE/DX = 0.0 ! ! D38 D(6,7,9,20) -23.3385 -DE/DX = 0.0 ! ! D39 D(1,8,10,5) 179.5992 -DE/DX = 0.0 ! ! D40 D(1,8,10,21) -0.6545 -DE/DX = 0.0 ! ! D41 D(11,8,10,5) -0.1533 -DE/DX = 0.0 ! ! D42 D(11,8,10,21) 179.593 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.801547 0.000000 3 C 6.117024 1.389467 0.000000 4 C 4.537757 2.427015 2.790605 0.000000 5 C 3.816276 1.405235 2.414971 1.396053 0.000000 6 C 6.587543 2.411415 1.390694 2.413927 2.784712 7 C 5.933393 2.819980 2.437244 1.406773 2.436585 8 C 1.523041 3.730642 4.923058 3.039907 2.519533 9 N 6.845466 4.204529 3.710077 2.418326 3.697369 10 N 2.440697 2.403136 3.681143 2.464679 1.411300 11 O 2.398737 4.335814 5.318257 2.891914 2.957856 12 Cl 8.350428 4.030662 2.731068 4.044940 4.550578 13 H 1.094656 5.467681 6.752022 5.050014 4.445840 14 H 1.094008 5.512178 6.794542 5.079840 4.484547 15 H 1.094647 4.658971 6.037671 4.951329 3.959456 16 H 4.761927 1.087057 2.148852 3.414673 2.170069 17 H 6.948953 2.152016 1.084940 3.875467 3.403162 18 H 4.259356 3.403065 3.872281 1.081742 2.144641 19 H 6.642098 4.730875 4.460931 2.576034 3.959791 20 H 7.770551 4.750202 3.998048 3.286003 4.464318 21 H 2.501347 2.495247 3.880989 3.327861 2.049456 6 7 8 9 10 6 C 0.000000 7 C 1.407488 0.000000 8 C 5.205204 4.444271 0.000000 9 N 2.440506 1.385460 5.323336 0.000000 10 N 4.194826 3.745784 1.378023 4.882489 0.000000 11 O 5.279642 4.243300 1.223027 4.830546 2.299642 12 Cl 1.765950 2.747490 6.950921 3.030128 5.960301 13 H 7.160851 6.437907 2.141236 7.258314 3.140364 14 H 7.197864 6.469560 2.139791 7.298049 3.179830 15 H 6.725504 6.288146 2.212249 7.348483 2.559274 16 H 3.394895 3.907025 3.995133 5.291497 2.620865 17 H 2.142375 3.412983 5.860953 4.579976 4.553443 18 H 3.399627 2.160044 2.746351 2.652186 2.701520 19 H 3.297307 2.035717 5.133969 1.011158 4.948708 20 H 2.621509 2.042793 6.250654 1.011452 5.727132 21 H 4.678562 4.485840 2.036918 5.718410 1.010282 11 12 13 14 15 11 O 0.000000 12 Cl 6.935844 0.000000 13 H 2.724822 8.907925 0.000000 14 H 2.686546 8.941434 1.762705 0.000000 15 H 3.314081 8.484631 1.779832 1.780945 0.000000 16 H 4.837515 4.879829 5.454814 5.502283 4.373862 17 H 6.347254 2.849947 7.598782 7.642572 6.741067 18 H 2.186065 4.906668 4.666692 4.688823 4.893232 19 H 4.440959 3.994725 7.026658 6.980820 7.270434 20 H 5.788755 2.588395 8.228727 8.199216 8.230155 21 H 3.160014 6.411632 3.241043 3.298441 2.171223 16 17 18 19 20 16 H 0.000000 17 H 2.479360 0.000000 18 H 4.303456 4.957174 0.000000 19 H 5.802484 5.402676 2.397855 0.000000 20 H 5.821601 4.701882 3.614732 1.690968 0.000000 21 H 2.268052 4.573002 3.691704 5.872458 6.509568 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.593663 -0.335555 0.005623 2 6 0 -0.010169 -1.699208 -0.001003 3 6 0 -1.394774 -1.583149 -0.005048 4 6 0 0.180457 0.720224 0.019298 5 6 0 0.782824 -0.539151 0.009837 6 6 0 -1.993876 -0.328150 0.004079 7 6 0 -1.220526 0.847723 0.020596 8 6 0 3.180938 0.233251 -0.012370 9 7 0 -1.802064 2.103254 0.090994 10 7 0 2.182912 -0.716693 0.009994 11 8 0 2.980874 1.439493 -0.039755 12 17 0 -3.755804 -0.210495 -0.014581 13 1 0 5.101151 0.015577 0.909744 14 1 0 5.142066 0.065665 -0.851774 15 1 0 4.640897 -1.428812 -0.022838 16 1 0 0.450910 -2.683601 -0.009331 17 1 0 -2.019235 -2.470252 -0.018830 18 1 0 0.802284 1.605288 0.031918 19 1 0 -1.219798 2.869157 -0.220131 20 1 0 -2.758632 2.168272 -0.231164 21 1 0 2.484870 -1.680672 0.025340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2387905 0.3844723 0.3289035 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54635 -19.12078 -14.38252 -14.34488 -10.29999 Alpha occ. eigenvalues -- -10.24066 -10.24042 -10.23796 -10.20071 -10.20050 Alpha occ. eigenvalues -- -10.19102 -10.18272 -9.46235 -7.22613 -7.21671 Alpha occ. eigenvalues -- -7.21650 -1.04092 -0.94666 -0.92889 -0.86447 Alpha occ. eigenvalues -- -0.82650 -0.75842 -0.74006 -0.71368 -0.63719 Alpha occ. eigenvalues -- -0.61307 -0.58494 -0.54688 -0.51651 -0.48815 Alpha occ. eigenvalues -- -0.48449 -0.46824 -0.45714 -0.43654 -0.43053 Alpha occ. eigenvalues -- -0.41163 -0.40950 -0.40676 -0.38605 -0.38166 Alpha occ. eigenvalues -- -0.36774 -0.33660 -0.32605 -0.31273 -0.28569 Alpha occ. eigenvalues -- -0.25575 -0.22693 -0.20329 Alpha virt. eigenvalues -- -0.01438 0.00608 0.03325 0.04567 0.06303 Alpha virt. eigenvalues -- 0.08861 0.11314 0.13196 0.13591 0.14998 Alpha virt. eigenvalues -- 0.16644 0.17182 0.18090 0.19844 0.21250 Alpha virt. eigenvalues -- 0.24657 0.27020 0.28648 0.30490 0.32268 Alpha virt. eigenvalues -- 0.33449 0.35895 0.40508 0.41833 0.42875 Alpha virt. eigenvalues -- 0.44628 0.45225 0.48256 0.51182 0.52535 Alpha virt. eigenvalues -- 0.53196 0.53293 0.55483 0.56582 0.58027 Alpha virt. eigenvalues -- 0.59010 0.59982 0.60274 0.61044 0.61950 Alpha virt. eigenvalues -- 0.62638 0.63442 0.65847 0.67912 0.69491 Alpha virt. eigenvalues -- 0.70556 0.73373 0.75485 0.75913 0.76951 Alpha virt. eigenvalues -- 0.80733 0.81523 0.82083 0.83791 0.86112 Alpha virt. eigenvalues -- 0.86177 0.87082 0.88087 0.88455 0.89179 Alpha virt. eigenvalues -- 0.90941 0.92620 0.94606 0.95391 0.96333 Alpha virt. eigenvalues -- 0.97111 0.97699 1.00054 1.01622 1.02945 Alpha virt. eigenvalues -- 1.03863 1.09245 1.10829 1.12338 1.15488 Alpha virt. eigenvalues -- 1.19130 1.23373 1.25789 1.28303 1.28780 Alpha virt. eigenvalues -- 1.32878 1.33291 1.36828 1.37622 1.40267 Alpha virt. eigenvalues -- 1.42340 1.45626 1.47013 1.50531 1.50695 Alpha virt. eigenvalues -- 1.54965 1.58073 1.61077 1.68178 1.75439 Alpha virt. eigenvalues -- 1.77231 1.79727 1.80245 1.81100 1.82963 Alpha virt. eigenvalues -- 1.85019 1.87485 1.90108 1.90937 1.93208 Alpha virt. eigenvalues -- 1.94012 1.96158 1.97002 2.02994 2.06442 Alpha virt. eigenvalues -- 2.08820 2.12575 2.15805 2.19526 2.20523 Alpha virt. eigenvalues -- 2.20738 2.21102 2.26517 2.28304 2.31282 Alpha virt. eigenvalues -- 2.31842 2.33913 2.39740 2.42309 2.45245 Alpha virt. eigenvalues -- 2.47897 2.51783 2.55073 2.62770 2.64957 Alpha virt. eigenvalues -- 2.68689 2.69664 2.70223 2.77701 2.79033 Alpha virt. eigenvalues -- 2.85188 2.90495 2.94921 2.98551 3.06038 Alpha virt. eigenvalues -- 3.29505 3.40262 3.85135 4.03029 4.06430 Alpha virt. eigenvalues -- 4.10708 4.12609 4.14177 4.18400 4.28536 Alpha virt. eigenvalues -- 4.34964 4.38146 4.51418 4.73173 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.540957 2 C -0.201992 3 C -0.143556 4 C -0.219866 5 C 0.354503 6 C -0.120975 7 C 0.325622 8 C 0.605393 9 N -0.794650 10 N -0.714370 11 O -0.493517 12 Cl -0.038793 13 H 0.191605 14 H 0.191243 15 H 0.144551 16 H 0.120524 17 H 0.150785 18 H 0.183972 19 H 0.331041 20 H 0.339150 21 H 0.330289 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013558 2 C -0.081468 3 C 0.007229 4 C -0.035893 5 C 0.354503 6 C -0.120975 7 C 0.325622 8 C 0.605393 9 N -0.124460 10 N -0.384082 11 O -0.493517 12 Cl -0.038793 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3117.7488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9378 Y= -2.0132 Z= -0.8843 Tot= 2.9309 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C8H9Cl1N2O1\MILO\16-May-2006\0\ \#T B3LYP/6-31G* OPT=GDIIS\\5_acetylamido_2_chloroaniline_681431\\0,1\ C,-4.5848560323,0.2424267164,0.3670030076\C,-0.2176820196,-1.674854224 ,-0.186786832\C,1.1664427768,-1.7335176284,-0.2934411123\C,-0.08320018 49,0.7341206954,0.0761900831\C,-0.8465966098,-0.4322828159,0.000747370 8\C,1.9260508833,-0.5710581548,-0.2178578587\C,1.3182465991,0.68532812 05,-0.0359543385\C,-3.1112126085,0.6244658354,0.3214423718\N,2.0560303 148,1.8578900039,-0.0194018251\N,-2.2539760493,-0.4327107223,0.1058689 31\O,-2.7497653456,1.7842095293,0.4633761344\Cl,3.6843422071,-0.676914 8092,-0.3435022761\H,-5.1062655408,0.7605190398,-0.4441591965\H,-5.009 4741049,0.6024539803,1.3087741253\H,-4.7759925946,-0.8318182152,0.2791 551963\H,-0.8046756537,-2.5879042958,-0.2457032139\H,1.6656256733,-2.6 866325854,-0.4330215565\H,-0.5799671498,1.6847580262,0.2164620791\H,1. 6063670214,2.64719089,0.4247238849\H,3.0338944768,1.7639043223,0.22139 42422\H,-2.6827435672,-1.342621879,0.011578166\\Version=IA64L-G03RevC. 02\State=1-A\HF=-955.2164762\RMSD=3.203e-09\RMSF=1.289e-05\Dipole=-0.8 337907,-0.7270757,0.3252599\PG=C01 [X(C8H9Cl1N2O1)]\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 36 minutes 14.3 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 14:36:33 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-22773.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 24971. 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 16-May-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------------------------ 5_acetylamido_2_chloroaniline_681431 ------------------------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-4.5848560323,0.2424267164,0.3670030076 C,0,-0.2176820196,-1.674854224,-0.186786832 C,0,1.1664427768,-1.7335176284,-0.2934411123 C,0,-0.0832001849,0.7341206954,0.0761900831 C,0,-0.8465966098,-0.4322828159,0.0007473708 C,0,1.9260508833,-0.5710581548,-0.2178578587 C,0,1.3182465991,0.6853281205,-0.0359543385 C,0,-3.1112126085,0.6244658354,0.3214423718 N,0,2.0560303148,1.8578900039,-0.0194018251 N,0,-2.2539760493,-0.4327107223,0.105868931 O,0,-2.7497653456,1.7842095293,0.4633761344 Cl,0,3.6843422071,-0.6769148092,-0.3435022761 H,0,-5.1062655408,0.7605190398,-0.4441591965 H,0,-5.0094741049,0.6024539803,1.3087741253 H,0,-4.7759925946,-0.8318182152,0.2791551963 H,0,-0.8046756537,-2.5879042958,-0.2457032139 H,0,1.6656256733,-2.6866325854,-0.4330215565 H,0,-0.5799671498,1.6847580262,0.2164620791 H,0,1.6063670214,2.64719089,0.4247238849 H,0,3.0338944768,1.7639043223,0.2213942422 H,0,-2.6827435672,-1.342621879,0.011578166 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.801547 0.000000 3 C 6.117024 1.389467 0.000000 4 C 4.537757 2.427015 2.790605 0.000000 5 C 3.816276 1.405235 2.414971 1.396053 0.000000 6 C 6.587543 2.411415 1.390694 2.413927 2.784712 7 C 5.933393 2.819980 2.437244 1.406773 2.436585 8 C 1.523041 3.730642 4.923058 3.039907 2.519533 9 N 6.845466 4.204529 3.710077 2.418326 3.697369 10 N 2.440697 2.403136 3.681143 2.464679 1.411300 11 O 2.398737 4.335814 5.318257 2.891914 2.957856 12 Cl 8.350428 4.030662 2.731068 4.044940 4.550578 13 H 1.094656 5.467681 6.752022 5.050014 4.445840 14 H 1.094008 5.512178 6.794542 5.079840 4.484547 15 H 1.094647 4.658971 6.037671 4.951329 3.959456 16 H 4.761927 1.087057 2.148852 3.414673 2.170069 17 H 6.948953 2.152016 1.084940 3.875467 3.403162 18 H 4.259356 3.403065 3.872281 1.081742 2.144641 19 H 6.642098 4.730875 4.460931 2.576034 3.959791 20 H 7.770551 4.750202 3.998048 3.286003 4.464318 21 H 2.501347 2.495247 3.880989 3.327861 2.049456 6 7 8 9 10 6 C 0.000000 7 C 1.407488 0.000000 8 C 5.205204 4.444271 0.000000 9 N 2.440506 1.385460 5.323336 0.000000 10 N 4.194826 3.745784 1.378023 4.882489 0.000000 11 O 5.279642 4.243300 1.223027 4.830546 2.299642 12 Cl 1.765950 2.747490 6.950921 3.030128 5.960301 13 H 7.160851 6.437907 2.141236 7.258314 3.140364 14 H 7.197864 6.469560 2.139791 7.298049 3.179830 15 H 6.725504 6.288146 2.212249 7.348483 2.559274 16 H 3.394895 3.907025 3.995133 5.291497 2.620865 17 H 2.142375 3.412983 5.860953 4.579976 4.553443 18 H 3.399627 2.160044 2.746351 2.652186 2.701520 19 H 3.297307 2.035717 5.133969 1.011158 4.948708 20 H 2.621509 2.042793 6.250654 1.011452 5.727132 21 H 4.678562 4.485840 2.036918 5.718410 1.010282 11 12 13 14 15 11 O 0.000000 12 Cl 6.935844 0.000000 13 H 2.724822 8.907925 0.000000 14 H 2.686546 8.941434 1.762705 0.000000 15 H 3.314081 8.484631 1.779832 1.780945 0.000000 16 H 4.837515 4.879829 5.454814 5.502283 4.373862 17 H 6.347254 2.849947 7.598782 7.642572 6.741067 18 H 2.186065 4.906668 4.666692 4.688823 4.893232 19 H 4.440959 3.994725 7.026658 6.980820 7.270434 20 H 5.788755 2.588395 8.228727 8.199216 8.230155 21 H 3.160014 6.411632 3.241043 3.298441 2.171223 16 17 18 19 20 16 H 0.000000 17 H 2.479360 0.000000 18 H 4.303456 4.957174 0.000000 19 H 5.802484 5.402676 2.397855 0.000000 20 H 5.821601 4.701882 3.614732 1.690968 0.000000 21 H 2.268052 4.573002 3.691704 5.872458 6.509568 21 21 H 0.000000 Framework group C1[X(C8H9ClN2O)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.593663 -0.335555 0.005623 2 6 0 -0.010169 -1.699208 -0.001003 3 6 0 -1.394774 -1.583149 -0.005048 4 6 0 0.180457 0.720224 0.019298 5 6 0 0.782824 -0.539151 0.009837 6 6 0 -1.993876 -0.328150 0.004079 7 6 0 -1.220526 0.847723 0.020596 8 6 0 3.180938 0.233251 -0.012370 9 7 0 -1.802064 2.103254 0.090994 10 7 0 2.182912 -0.716693 0.009994 11 8 0 2.980874 1.439493 -0.039755 12 17 0 -3.755804 -0.210495 -0.014581 13 1 0 5.101151 0.015577 0.909744 14 1 0 5.142066 0.065665 -0.851774 15 1 0 4.640897 -1.428812 -0.022838 16 1 0 0.450910 -2.683601 -0.009331 17 1 0 -2.019235 -2.470252 -0.018830 18 1 0 0.802284 1.605288 0.031918 19 1 0 -1.219798 2.869157 -0.220131 20 1 0 -2.758632 2.168272 -0.231164 21 1 0 2.484870 -1.680672 0.025340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2387905 0.3844723 0.3289035 163 basis functions, 252 primitive gaussians, 163 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.2969399007 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) SCF Done: E(RPBE+HF-PBE) = -949.728213565 A.U. after 12 cycles Convg = 0.7101D-08 -V/T = 2.0094 S**2 = 0.0000 NROrb= 163 NOA= 48 NOB= 48 NVA= 115 NVB= 115 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 181.3884 Anisotropy = 42.4664 XX= 204.5723 YX= -13.5262 ZX= -0.6693 XY= -11.6162 YY= 178.8742 ZY= -0.2433 XZ= -0.0091 YZ= -0.9086 ZZ= 160.7188 Eigenvalues: 160.6851 173.7808 209.6994 2 C Isotropic = 111.7519 Anisotropy = 99.1561 XX= 100.8663 YX= 23.6256 ZX= 0.0505 XY= 22.1517 YY= 56.5546 ZY= -1.1201 XZ= -0.7743 YZ= -1.6585 ZZ= 177.8347 Eigenvalues: 46.8451 110.5546 177.8559 3 C Isotropic = 90.7116 Anisotropy = 129.9362 XX= 60.9547 YX= -32.9278 ZX= -0.8853 XY= -33.7199 YY= 33.8723 ZY= -1.9290 XZ= -0.5643 YZ= -2.0262 ZZ= 177.3079 Eigenvalues: 11.4183 83.3809 177.3358 4 C Isotropic = 113.5940 Anisotropy = 107.8455 XX= 83.6992 YX= -19.7035 ZX= -0.1808 XY= -20.2571 YY= 71.6742 ZY= -1.4318 XZ= 0.4845 YZ= -4.5205 ZZ= 185.4085 Eigenvalues: 56.7803 98.5107 185.4910 5 C Isotropic = 83.0256 Anisotropy = 125.3190 XX= 8.9012 YX= 1.5500 ZX= -0.0608 XY= 3.0464 YY= 73.6047 ZY= -0.7481 XZ= 0.4832 YZ= 0.3154 ZZ= 166.5708 Eigenvalues: 8.8194 73.6858 166.5716 6 C Isotropic = 103.5479 Anisotropy = 57.6211 XX= 47.6246 YX= -0.7173 ZX= -0.9789 XY= 3.3771 YY= 121.1288 ZY= -0.9204 XZ= 2.2896 YZ= -1.4641 ZZ= 141.8901 Eigenvalues: 47.5957 121.0859 141.9619 7 C Isotropic = 78.6891 Anisotropy = 139.2973 XX= 43.3613 YX= 16.2500 ZX= -0.8254 XY= 9.6062 YY= 21.1697 ZY= -0.0829 XZ= 0.3983 YZ= -3.0995 ZZ= 171.5361 Eigenvalues: 15.2169 49.2963 171.5540 8 C Isotropic = 59.8024 Anisotropy = 87.4496 XX= -18.6400 YX= -14.0999 ZX= 0.3967 XY= -29.5308 YY= 79.9606 ZY= 0.9683 XZ= 0.9862 YZ= 0.5437 ZZ= 118.0866 Eigenvalues: -23.2559 84.5610 118.1021 9 N Isotropic = 210.8057 Anisotropy = 57.9449 XX= 190.0082 YX= -23.8057 ZX= 1.4157 XY= -27.0763 YY= 237.9472 ZY= -2.5585 XZ= -13.8166 YZ= 7.5397 ZZ= 204.4618 Eigenvalues: 178.1713 204.8102 249.4357 10 N Isotropic = 144.3770 Anisotropy = 106.6059 XX= 191.3417 YX= 35.9594 ZX= -0.1531 XY= 82.2069 YY= 70.2021 ZY= 1.7406 XZ= -4.1494 YZ= 0.0965 ZZ= 171.5872 Eigenvalues: 46.1360 171.5474 215.4476 11 O Isotropic = -64.2818 Anisotropy = 657.0020 XX= -172.4546 YX= -20.2393 ZX= 1.1217 XY= -3.8877 YY= -393.7092 ZY= 16.7389 XZ= -1.1638 YZ= 18.3491 ZZ= 373.3183 Eigenvalues: -394.7645 -171.8005 373.7195 12 Cl Isotropic = 825.4235 Anisotropy = 317.5568 XX= 1034.9596 YX= -24.1963 ZX= 7.7639 XY= -19.9231 YY= 651.9277 ZY= -3.3966 XZ= 22.3294 YZ= 5.9348 ZZ= 789.3831 Eigenvalues: 650.6286 788.5138 1037.1280 13 H Isotropic = 29.3452 Anisotropy = 9.2276 XX= 31.6103 YX= 1.2537 ZX= 4.6785 XY= 0.2053 YY= 26.5936 ZY= 1.2938 XZ= 4.2143 YZ= 1.5406 ZZ= 29.8317 Eigenvalues: 25.6387 26.9000 35.4969 14 H Isotropic = 29.4418 Anisotropy = 9.3659 XX= 32.0213 YX= 1.6831 ZX= -4.6448 XY= 0.3964 YY= 26.9058 ZY= -1.4889 XZ= -4.1863 YZ= -1.7341 ZZ= 29.3985 Eigenvalues: 25.6285 27.0112 35.6858 15 H Isotropic = 30.3522 Anisotropy = 8.1498 XX= 31.3781 YX= -3.3419 ZX= -0.0467 XY= -1.4876 YY= 34.4592 ZY= 0.2019 XZ= -0.0680 YZ= 0.1028 ZZ= 25.2193 Eigenvalues: 25.2167 30.0545 35.7854 16 H Isotropic = 26.2253 Anisotropy = 3.6602 XX= 28.2565 YX= 0.2980 ZX= 0.0678 XY= 0.0575 YY= 28.5879 ZY= -0.0501 XZ= -0.0091 YZ= 0.1125 ZZ= 21.8314 Eigenvalues: 21.8312 28.1792 28.6654 17 H Isotropic = 25.1668 Anisotropy = 5.1754 XX= 27.0534 YX= -1.4459 ZX= 0.0231 XY= -0.6897 YY= 27.8878 ZY= -0.0946 XZ= -0.0125 YZ= 0.0616 ZZ= 20.5592 Eigenvalues: 20.5592 26.3242 28.6171 18 H Isotropic = 23.5983 Anisotropy = 10.4084 XX= 30.4589 YX= -0.6783 ZX= 0.1091 XY= -0.5704 YY= 25.5207 ZY= -0.0104 XZ= -0.3199 YZ= -0.0787 ZZ= 14.8153 Eigenvalues: 14.8143 25.4433 30.5373 19 H Isotropic = 29.2492 Anisotropy = 14.8715 XX= 29.1577 YX= 3.2684 ZX= -0.5201 XY= 5.1703 YY= 36.4877 ZY= -2.5347 XZ= -0.9824 YZ= -4.6410 ZZ= 22.1022 Eigenvalues: 21.2488 27.3353 39.1635 20 H Isotropic = 28.6112 Anisotropy = 11.7244 XX= 35.4158 YX= 0.0301 ZX= 2.3747 XY= -2.7625 YY= 30.2543 ZY= -1.7846 XZ= 3.5083 YZ= -1.8242 ZZ= 20.1634 Eigenvalues: 19.3984 30.0076 36.4274 21 H Isotropic = 26.3451 Anisotropy = 6.2595 XX= 30.4356 YX= -1.4597 ZX= 0.0858 XY= 0.8545 YY= 29.3961 ZY= -0.1925 XZ= 0.0194 YZ= -0.1712 ZZ= 19.2037 Eigenvalues: 19.2002 29.3170 30.5182 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.14177 -19.09612 -14.37173 -14.32938 -10.29377 Alpha occ. eigenvalues -- -10.23774 -10.23713 -10.23400 -10.19535 -10.19235 Alpha occ. eigenvalues -- -10.18451 -10.17684 -9.51288 -7.24450 -7.23426 Alpha occ. eigenvalues -- -7.23371 -1.09001 -0.97989 -0.96108 -0.89310 Alpha occ. eigenvalues -- -0.85777 -0.78750 -0.76851 -0.74090 -0.66447 Alpha occ. eigenvalues -- -0.63825 -0.60708 -0.56959 -0.53289 -0.50958 Alpha occ. eigenvalues -- -0.50112 -0.48973 -0.47726 -0.45787 -0.44759 Alpha occ. eigenvalues -- -0.42941 -0.42654 -0.41468 -0.40164 -0.39746 Alpha occ. eigenvalues -- -0.38262 -0.35157 -0.33915 -0.32595 -0.29685 Alpha occ. eigenvalues -- -0.26505 -0.23626 -0.21073 Alpha virt. eigenvalues -- -0.00630 0.01479 0.04251 0.05676 0.09562 Alpha virt. eigenvalues -- 0.12686 0.14228 0.16483 0.16641 0.18097 Alpha virt. eigenvalues -- 0.18176 0.19905 0.21439 0.22380 0.23913 Alpha virt. eigenvalues -- 0.27552 0.29335 0.31940 0.34172 0.37144 Alpha virt. eigenvalues -- 0.37262 0.41946 0.46820 0.51455 0.53927 Alpha virt. eigenvalues -- 0.54544 0.60638 0.61669 0.64856 0.69074 Alpha virt. eigenvalues -- 0.69249 0.70720 0.71266 0.71961 0.73868 Alpha virt. eigenvalues -- 0.76118 0.76483 0.77518 0.78306 0.80611 Alpha virt. eigenvalues -- 0.81795 0.83300 0.84441 0.85793 0.86482 Alpha virt. eigenvalues -- 0.87322 0.89640 0.91823 0.94048 0.96236 Alpha virt. eigenvalues -- 0.99179 1.00484 1.03769 1.04880 1.05616 Alpha virt. eigenvalues -- 1.05733 1.09284 1.11247 1.12090 1.14716 Alpha virt. eigenvalues -- 1.16963 1.17493 1.19280 1.21796 1.24077 Alpha virt. eigenvalues -- 1.28099 1.30400 1.35117 1.40379 1.42417 Alpha virt. eigenvalues -- 1.46236 1.50277 1.51440 1.56630 1.57829 Alpha virt. eigenvalues -- 1.61738 1.63056 1.64031 1.79768 1.82363 Alpha virt. eigenvalues -- 1.86848 1.91351 1.97349 2.02917 2.03437 Alpha virt. eigenvalues -- 2.04984 2.05949 2.08723 2.12180 2.15440 Alpha virt. eigenvalues -- 2.17738 2.24028 2.25463 2.30008 2.32989 Alpha virt. eigenvalues -- 2.34961 2.40779 2.45648 2.47752 2.50413 Alpha virt. eigenvalues -- 2.54902 2.63828 2.64288 2.66481 2.69097 Alpha virt. eigenvalues -- 2.70858 2.74339 2.78981 2.82494 2.86105 Alpha virt. eigenvalues -- 2.96663 3.01483 3.02750 3.42305 3.99544 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.471067 2 C -0.147195 3 C -0.107391 4 C -0.110856 5 C 0.284813 6 C -0.222476 7 C 0.251939 8 C 0.636963 9 N -0.604352 10 N -0.768764 11 O -0.504580 12 Cl 0.034335 13 H 0.200177 14 H 0.199550 15 H 0.135953 16 H 0.131912 17 H 0.169424 18 H 0.179444 19 H 0.225883 20 H 0.233396 21 H 0.252891 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064614 2 C -0.015283 3 C 0.062032 4 C 0.068588 5 C 0.284813 6 C -0.222476 7 C 0.251939 8 C 0.636963 9 N -0.145072 10 N -0.515873 11 O -0.504580 12 Cl 0.034335 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3117.0852 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2024 Y= -1.8154 Z= -0.9675 Tot= 3.0137 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C8H9Cl1N2O1\MILO\16-May-2006\0\\ #T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\5_acetylamido_2_chl oroaniline_681431\\0,1\C,0,-4.5848560323,0.2424267164,0.3670030076\C,0 ,-0.2176820196,-1.674854224,-0.186786832\C,0,1.1664427768,-1.733517628 4,-0.2934411123\C,0,-0.0832001849,0.7341206954,0.0761900831\C,0,-0.846 5966098,-0.4322828159,0.0007473708\C,0,1.9260508833,-0.5710581548,-0.2 178578587\C,0,1.3182465991,0.6853281205,-0.0359543385\C,0,-3.111212608 5,0.6244658354,0.3214423718\N,0,2.0560303148,1.8578900039,-0.019401825 1\N,0,-2.2539760493,-0.4327107223,0.105868931\O,0,-2.7497653456,1.7842 095293,0.4633761344\Cl,0,3.6843422071,-0.6769148092,-0.3435022761\H,0, -5.1062655408,0.7605190398,-0.4441591965\H,0,-5.0094741049,0.602453980 3,1.3087741253\H,0,-4.7759925946,-0.8318182152,0.2791551963\H,0,-0.804 6756537,-2.5879042958,-0.2457032139\H,0,1.6656256733,-2.6866325854,-0. 4330215565\H,0,-0.5799671498,1.6847580262,0.2164620791\H,0,1.606367021 4,2.64719089,0.4247238849\H,0,3.0338944768,1.7639043223,0.2213942422\H ,0,-2.6827435672,-1.342621879,0.011578166\\Version=IA64L-G03RevC.02\St ate=1-A\HF=-949.7282136\RMSD=7.101e-09\Dipole=-0.923829,-0.6414092,0.3 754977\PG=C01 [X(C8H9Cl1N2O1)]\\@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 2 minutes 20.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 14:39:22 2006.