Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-2048.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2049. 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 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------------- 4_Hydroxybenzaldehyde_3906 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.4163 -2.5583 0. O 0.8193 3.2895 0. C 1.3456 2.1862 0. C -0.7821 -1.4756 0. C 0.6383 0.9921 0. C 0.6262 -1.4704 0. C -1.4828 -0.2555 0. C 1.3252 -0.2484 0. C -0.7778 0.9616 0. H -2.2975 -2.5543 0. H 2.3383 2.1886 0. H 1.147 -2.3516 0. H -2.5056 -0.246 0. H 2.3488 -0.2833 0. H -1.3264 1.8254 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2548 estimate D2E/DX2 ! ! R2 R(1,10) 0.8812 estimate D2E/DX2 ! ! R3 R(2,3) 1.2224 estimate D2E/DX2 ! ! R4 R(3,5) 1.3879 estimate D2E/DX2 ! ! R5 R(3,11) 0.9927 estimate D2E/DX2 ! ! R6 R(4,6) 1.4083 estimate D2E/DX2 ! ! R7 R(4,7) 1.407 estimate D2E/DX2 ! ! R8 R(5,8) 1.418 estimate D2E/DX2 ! ! R9 R(5,9) 1.4164 estimate D2E/DX2 ! ! R10 R(6,8) 1.4078 estimate D2E/DX2 ! ! R11 R(6,12) 1.0236 estimate D2E/DX2 ! ! R12 R(7,9) 1.4065 estimate D2E/DX2 ! ! R13 R(7,13) 1.0228 estimate D2E/DX2 ! ! R14 R(8,14) 1.0242 estimate D2E/DX2 ! ! R15 R(9,15) 1.0233 estimate D2E/DX2 ! ! A1 A(4,1,10) 120.0999 estimate D2E/DX2 ! ! A2 A(2,3,5) 123.8583 estimate D2E/DX2 ! ! A3 A(2,3,11) 115.3637 estimate D2E/DX2 ! ! A4 A(5,3,11) 120.778 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.5715 estimate D2E/DX2 ! ! A6 A(1,4,7) 119.7714 estimate D2E/DX2 ! ! A7 A(6,4,7) 119.6571 estimate D2E/DX2 ! ! A8 A(3,5,8) 120.386 estimate D2E/DX2 ! ! A9 A(3,5,9) 121.8733 estimate D2E/DX2 ! ! A10 A(8,5,9) 117.7407 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.9817 estimate D2E/DX2 ! ! A12 A(4,6,12) 120.3721 estimate D2E/DX2 ! ! A13 A(8,6,12) 119.6463 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.05 estimate D2E/DX2 ! ! A15 A(4,7,13) 120.4008 estimate D2E/DX2 ! ! A16 A(9,7,13) 119.5492 estimate D2E/DX2 ! ! A17 A(5,8,6) 121.2553 estimate D2E/DX2 ! ! A18 A(5,8,14) 120.9273 estimate D2E/DX2 ! ! A19 A(6,8,14) 117.8174 estimate D2E/DX2 ! ! A20 A(5,9,7) 121.3152 estimate D2E/DX2 ! ! A21 A(5,9,15) 121.1858 estimate D2E/DX2 ! ! A22 A(7,9,15) 117.499 estimate D2E/DX2 ! ! D1 D(10,1,4,6) 180.0 estimate D2E/DX2 ! ! D2 D(10,1,4,7) 0.0 estimate D2E/DX2 ! ! D3 D(2,3,5,8) 180.0 estimate D2E/DX2 ! ! D4 D(2,3,5,9) 0.0 estimate D2E/DX2 ! ! D5 D(11,3,5,8) 0.0 estimate D2E/DX2 ! ! D6 D(11,3,5,9) 180.0 estimate D2E/DX2 ! ! D7 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D8 D(1,4,6,12) 0.0 estimate D2E/DX2 ! ! D9 D(7,4,6,8) 0.0 estimate D2E/DX2 ! ! D10 D(7,4,6,12) 180.0 estimate D2E/DX2 ! ! D11 D(1,4,7,9) 180.0 estimate D2E/DX2 ! ! D12 D(1,4,7,13) 0.0 estimate D2E/DX2 ! ! D13 D(6,4,7,9) 0.0 estimate D2E/DX2 ! ! D14 D(6,4,7,13) 180.0 estimate D2E/DX2 ! ! D15 D(3,5,8,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,5,8,14) 0.0 estimate D2E/DX2 ! ! D17 D(9,5,8,6) 0.0 estimate D2E/DX2 ! ! D18 D(9,5,8,14) 180.0 estimate D2E/DX2 ! ! D19 D(3,5,9,7) 180.0 estimate D2E/DX2 ! ! D20 D(3,5,9,15) 0.0 estimate D2E/DX2 ! ! D21 D(8,5,9,7) 0.0 estimate D2E/DX2 ! ! D22 D(8,5,9,15) 180.0 estimate D2E/DX2 ! ! D23 D(4,6,8,5) 0.0 estimate D2E/DX2 ! ! D24 D(4,6,8,14) 180.0 estimate D2E/DX2 ! ! D25 D(12,6,8,5) 180.0 estimate D2E/DX2 ! ! D26 D(12,6,8,14) 0.0 estimate D2E/DX2 ! ! D27 D(4,7,9,5) 0.0 estimate D2E/DX2 ! ! D28 D(4,7,9,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,7,9,5) 180.0 estimate D2E/DX2 ! ! D30 D(13,7,9,15) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 6.260565 0.000000 3 C 5.489843 1.222400 0.000000 4 C 1.254770 5.026993 4.235078 0.000000 5 C 4.102039 2.304519 1.387857 2.847293 0.000000 6 C 2.314159 4.763815 3.726696 1.408310 2.462530 7 C 2.303760 4.226901 3.736542 1.406991 2.460807 8 C 3.584893 3.573887 2.434685 2.438592 1.417982 9 C 3.577342 2.823092 2.451219 2.437204 1.416428 10 H 0.881209 6.623024 5.978672 1.860116 4.603898 11 H 6.052279 1.875991 0.992703 4.812822 2.078849 12 H 2.571620 5.650610 4.542144 2.118679 3.382175 13 H 2.556033 4.853321 4.554925 2.117160 3.378905 14 H 4.399046 3.886421 2.665491 3.350241 2.133648 15 H 4.384622 2.597618 2.696249 3.345574 2.134112 6 7 8 9 10 6 C 0.000000 7 C 2.433899 0.000000 8 C 1.407794 2.808009 0.000000 9 C 2.808174 1.406541 2.426254 0.000000 10 H 3.118150 2.438897 4.294314 3.830279 0.000000 11 H 4.039748 4.535905 2.639193 3.348971 6.632175 12 H 1.023595 3.362958 2.110736 3.831729 3.450459 13 H 3.362637 1.022844 3.830801 2.107983 2.317661 14 H 2.092022 3.831701 1.024195 3.365324 5.171609 15 H 3.830789 2.086769 3.366249 1.023285 4.486068 11 12 13 14 15 11 H 0.000000 12 H 4.693891 0.000000 13 H 5.421314 4.216045 0.000000 14 H 2.471922 2.392110 4.854543 0.000000 15 H 3.682654 4.854383 2.383529 4.237182 0.000000 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.456602 -3.009628 0.000000 2 8 0 -1.219296 3.022456 -0.000000 3 6 0 -0.140473 2.447649 -0.000000 4 6 0 0.323512 -1.761935 0.000000 5 6 0 0.000000 1.066919 -0.000000 6 6 0 1.453244 -0.921078 0.000000 7 6 0 -0.964988 -1.196787 0.000000 8 6 0 1.289519 0.477163 -0.000000 9 6 0 -1.120976 0.201077 -0.000000 10 1 0 -0.254602 -3.529933 0.000000 11 1 0 0.656619 3.039345 -0.000000 12 1 0 2.395693 -1.320498 0.000000 13 1 0 -1.793362 -1.796794 0.000000 14 1 0 2.133626 1.057213 -0.000000 15 1 0 -2.075449 0.569984 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0993211 1.0268079 0.8547034 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0950803583 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") 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 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) = -420.742503314 A.U. after 15 cycles Convg = 0.9118D-08 -V/T = 2.0067 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") 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 -- -19.20258 -19.11502 -10.27256 -10.23781 -10.20453 Alpha occ. eigenvalues -- -10.20008 -10.19330 -10.19160 -10.18781 -1.14244 Alpha occ. eigenvalues -- -1.01676 -0.86000 -0.77673 -0.76394 -0.69094 Alpha occ. eigenvalues -- -0.64672 -0.60011 -0.57899 -0.52618 -0.48658 Alpha occ. eigenvalues -- -0.46249 -0.45470 -0.43884 -0.43107 -0.39212 Alpha occ. eigenvalues -- -0.39067 -0.38651 -0.34742 -0.32978 -0.26182 Alpha occ. eigenvalues -- -0.23524 -0.23027 Alpha virt. eigenvalues -- -0.04871 -0.01611 0.06521 0.06787 0.11641 Alpha virt. eigenvalues -- 0.14370 0.16926 0.17344 0.19129 0.19231 Alpha virt. eigenvalues -- 0.24835 0.26853 0.28247 0.31647 0.35220 Alpha virt. eigenvalues -- 0.36010 0.41170 0.49588 0.50263 0.50437 Alpha virt. eigenvalues -- 0.53344 0.54138 0.55164 0.57361 0.58349 Alpha virt. eigenvalues -- 0.58898 0.61375 0.61938 0.63435 0.64786 Alpha virt. eigenvalues -- 0.64956 0.69891 0.71953 0.74810 0.77428 Alpha virt. eigenvalues -- 0.83980 0.84907 0.87051 0.87965 0.90160 Alpha virt. eigenvalues -- 0.91151 0.93311 0.93579 0.95856 0.96366 Alpha virt. eigenvalues -- 0.98206 0.99650 1.01579 1.03365 1.09942 Alpha virt. eigenvalues -- 1.10564 1.16187 1.17722 1.22665 1.22929 Alpha virt. eigenvalues -- 1.31379 1.32934 1.36420 1.37724 1.40876 Alpha virt. eigenvalues -- 1.42617 1.44065 1.48964 1.49382 1.55148 Alpha virt. eigenvalues -- 1.60440 1.66971 1.69445 1.74036 1.78567 Alpha virt. eigenvalues -- 1.78630 1.82477 1.87901 1.90759 1.93241 Alpha virt. eigenvalues -- 1.93993 1.97370 2.02208 2.04420 2.04677 Alpha virt. eigenvalues -- 2.06546 2.09443 2.11581 2.14674 2.23104 Alpha virt. eigenvalues -- 2.26584 2.28380 2.33348 2.38364 2.41790 Alpha virt. eigenvalues -- 2.47111 2.54624 2.56901 2.59633 2.62766 Alpha virt. eigenvalues -- 2.68845 2.69611 2.71316 2.74717 2.81549 Alpha virt. eigenvalues -- 2.92153 2.95152 2.99032 3.10572 3.25086 Alpha virt. eigenvalues -- 3.43286 3.92084 3.95348 4.09344 4.11323 Alpha virt. eigenvalues -- 4.20625 4.29913 4.32762 4.49815 4.75842 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.563552 2 O -0.442972 3 C 0.177811 4 C 0.353061 5 C 0.103993 6 C -0.169228 7 C -0.208476 8 C -0.171261 9 C -0.146272 10 H 0.418505 11 H 0.098586 12 H 0.135768 13 H 0.121493 14 H 0.137003 15 H 0.155540 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.145046 2 O -0.442972 3 C 0.276397 4 C 0.353061 5 C 0.103993 6 C -0.033460 7 C -0.086984 8 C -0.034257 9 C 0.009269 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1251.1829 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0572 Y= -4.3888 Z= 0.0000 Tot= 4.5144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.112901238 RMS 0.027681015 Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01877 0.01915 0.01935 0.01965 0.01982 Eigenvalues --- 0.01990 0.01996 0.01999 0.02249 0.02249 Eigenvalues --- 0.02283 0.03613 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22965 0.24000 0.25000 0.25000 0.40110 Eigenvalues --- 0.40184 0.43250 0.43676 0.43750 0.43769 Eigenvalues --- 0.43818 0.43887 0.44376 0.44482 0.47694 Eigenvalues --- 0.48995 0.76562 0.81499 0.943281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=4.422D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.035D-01. Angle between NR and scaled steps= 9.47 degrees. Angle between quadratic step and forces= 14.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03763702 RMS(Int)= 0.00063492 Iteration 2 RMS(Cart)= 0.00089155 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37117 0.10825 0.00000 0.10628 0.10628 2.47745 R2 1.66524 0.11290 0.00000 0.11650 0.11650 1.78174 R3 2.31000 0.02161 0.00000 0.01885 0.01885 2.32885 R4 2.62267 0.06143 0.00000 0.09027 0.09027 2.71294 R5 1.87594 0.09937 0.00000 0.14329 0.14329 2.01923 R6 2.66132 -0.00324 0.00000 -0.00467 -0.00467 2.65665 R7 2.65883 0.00764 0.00000 0.01223 0.01222 2.67105 R8 2.67960 -0.00722 0.00000 -0.01189 -0.01188 2.66771 R9 2.67666 -0.00865 0.00000 -0.01400 -0.01400 2.66266 R10 2.66035 -0.01636 0.00000 -0.02539 -0.02538 2.63497 R11 1.93431 0.05101 0.00000 0.07955 0.07955 2.01387 R12 2.65798 -0.01771 0.00000 -0.02718 -0.02718 2.63079 R13 1.93290 0.05337 0.00000 0.08308 0.08308 2.01597 R14 1.93545 0.05174 0.00000 0.08081 0.08081 2.01626 R15 1.93373 0.05132 0.00000 0.07997 0.07997 2.01370 A1 2.09614 -0.01974 0.00000 -0.05430 -0.05430 2.04184 A2 2.16173 0.00348 0.00000 0.00822 0.00822 2.16996 A3 2.01348 0.01022 0.00000 0.02878 0.02878 2.04226 A4 2.10797 -0.01370 0.00000 -0.03700 -0.03700 2.07097 A5 2.10437 -0.01115 0.00000 -0.02516 -0.02516 2.07921 A6 2.09041 0.01506 0.00000 0.03265 0.03265 2.12306 A7 2.08841 -0.00391 0.00000 -0.00749 -0.00750 2.08091 A8 2.10113 0.00068 0.00000 0.00210 0.00209 2.10322 A9 2.12709 -0.00342 0.00000 -0.00693 -0.00694 2.12015 A10 2.05496 0.00274 0.00000 0.00484 0.00485 2.05981 A11 2.09408 -0.00139 0.00000 -0.00294 -0.00293 2.09114 A12 2.10089 -0.00209 0.00000 -0.00619 -0.00619 2.09470 A13 2.08822 0.00348 0.00000 0.00913 0.00913 2.09735 A14 2.09527 0.00213 0.00000 0.00587 0.00585 2.10112 A15 2.10139 -0.00217 0.00000 -0.00598 -0.00597 2.09542 A16 2.08653 0.00004 0.00000 0.00011 0.00012 2.08665 A17 2.11630 0.00271 0.00000 0.00550 0.00552 2.12182 A18 2.11058 -0.00420 0.00000 -0.01056 -0.01057 2.10001 A19 2.05630 0.00148 0.00000 0.00506 0.00505 2.06135 A20 2.11735 -0.00228 0.00000 -0.00578 -0.00578 2.11157 A21 2.11509 -0.00514 0.00000 -0.01439 -0.01439 2.10071 A22 2.05074 0.00742 0.00000 0.02017 0.02017 2.07091 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.112901 0.002500 NO RMS Force 0.027681 0.001667 NO Maximum Displacement 0.149505 0.010000 NO RMS Displacement 0.037374 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 6.367848 0.000000 3 C 5.578796 1.232373 0.000000 4 C 1.311011 5.073433 4.268031 0.000000 5 C 4.143345 2.361204 1.435628 2.832478 0.000000 6 C 2.342975 4.805869 3.757632 1.405839 2.449143 7 C 2.379264 4.261904 3.756804 1.413457 2.437841 8 C 3.610923 3.619042 2.472142 2.422772 1.411693 9 C 3.638543 2.872225 2.481684 2.434456 1.409021 10 H 0.942856 6.731887 6.078190 1.931228 4.656943 11 H 6.151420 1.963840 1.068529 4.864680 2.161978 12 H 2.586740 5.730411 4.609262 2.147337 3.411087 13 H 2.642627 4.916213 4.610420 2.155576 3.398780 14 H 4.457133 3.928961 2.697672 3.377665 2.156875 15 H 4.494613 2.616813 2.714413 3.390551 2.153763 6 7 8 9 10 6 C 0.000000 7 C 2.432027 0.000000 8 C 1.394364 2.789349 0.000000 9 C 2.804184 1.392156 2.418059 0.000000 10 H 3.185841 2.506858 4.349704 3.886494 0.000000 11 H 4.070222 4.597669 2.679217 3.432112 6.758426 12 H 1.065692 3.400259 2.138575 3.869867 3.524331 13 H 3.400383 1.066807 3.856142 2.131048 2.365534 14 H 2.117649 3.856131 1.066957 3.392719 5.268691 15 H 3.869619 2.120462 3.392118 1.065605 4.579306 11 12 13 14 15 11 H 0.000000 12 H 4.741025 0.000000 13 H 5.528120 4.286670 0.000000 14 H 2.462539 2.432676 4.922938 0.000000 15 H 3.772920 4.935310 2.429383 4.289204 0.000000 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.485536 -3.062919 0.000000 2 8 0 -1.223696 3.071249 -0.000000 3 6 0 -0.142168 2.480451 -0.000000 4 6 0 0.315951 -1.762922 0.000000 5 6 0 -0.000000 1.051879 -0.000000 6 6 0 1.445133 -0.925466 -0.000000 7 6 0 -0.973190 -1.183287 0.000000 8 6 0 1.281269 0.459236 -0.000000 9 6 0 -1.122939 0.200792 0.000000 10 1 0 -0.292233 -3.595886 0.000000 11 1 0 0.740107 3.083231 -0.000000 12 1 0 2.423027 -1.349049 -0.000000 13 1 0 -1.839189 -1.806283 0.000000 14 1 0 2.156807 1.069016 -0.000000 15 1 0 -2.107575 0.608229 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0875061 1.0010337 0.8364510 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.4997239353 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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") 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -420.784226668 A.U. after 13 cycles Convg = 0.7517D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.037250992 RMS 0.008620861 Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.90D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01877 0.01915 0.01936 0.01965 0.01982 Eigenvalues --- 0.01990 0.01996 0.01999 0.02249 0.02249 Eigenvalues --- 0.02286 0.03613 0.15537 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.22000 0.22020 Eigenvalues --- 0.22964 0.23974 0.24988 0.25025 0.40081 Eigenvalues --- 0.40192 0.43060 0.43389 0.43707 0.43792 Eigenvalues --- 0.43860 0.44291 0.44424 0.45301 0.47460 Eigenvalues --- 0.50047 0.73644 0.79457 0.962471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.43619 -0.43619 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02580155 RMS(Int)= 0.00148882 Iteration 2 RMS(Cart)= 0.00174022 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.47745 0.03725 0.04636 0.01176 0.05812 2.53557 R2 1.78174 0.02613 0.05081 -0.01086 0.03995 1.82169 R3 2.32885 -0.00865 0.00822 -0.02244 -0.01422 2.31463 R4 2.71294 0.02064 0.03938 0.00943 0.04881 2.76175 R5 2.01923 0.02794 0.06250 -0.00109 0.06141 2.08063 R6 2.65665 -0.00284 -0.00204 -0.00640 -0.00844 2.64821 R7 2.67105 -0.00273 0.00533 -0.01609 -0.01077 2.66028 R8 2.66771 -0.00488 -0.00518 -0.00924 -0.01442 2.65330 R9 2.66266 -0.00347 -0.00611 -0.00315 -0.00926 2.65341 R10 2.63497 -0.00532 -0.01107 -0.00204 -0.01311 2.62186 R11 2.01387 0.01428 0.03470 -0.00096 0.03374 2.04761 R12 2.63079 -0.00562 -0.01186 -0.00186 -0.01372 2.61707 R13 2.01597 0.01543 0.03624 0.00063 0.03687 2.05284 R14 2.01626 0.01499 0.03525 0.00070 0.03594 2.05220 R15 2.01370 0.01451 0.03488 -0.00047 0.03441 2.04811 A1 2.04184 -0.01872 -0.02369 -0.11628 -0.13996 1.90187 A2 2.16996 0.00114 0.00359 0.00087 0.00445 2.17441 A3 2.04226 0.00769 0.01255 0.04240 0.05496 2.09721 A4 2.07097 -0.00883 -0.01614 -0.04327 -0.05941 2.01156 A5 2.07921 -0.00654 -0.01097 -0.01892 -0.02989 2.04933 A6 2.12306 0.00514 0.01424 0.00467 0.01892 2.14198 A7 2.08091 0.00140 -0.00327 0.01425 0.01097 2.09188 A8 2.10322 0.00034 0.00091 0.00021 0.00112 2.10435 A9 2.12015 -0.00264 -0.00303 -0.01010 -0.01313 2.10702 A10 2.05981 0.00230 0.00211 0.00989 0.01201 2.07182 A11 2.09114 -0.00129 -0.00128 -0.00549 -0.00677 2.08437 A12 2.09470 -0.00161 -0.00270 -0.01017 -0.01287 2.08182 A13 2.09735 0.00290 0.00398 0.01567 0.01965 2.11700 A14 2.10112 -0.00054 0.00255 -0.00757 -0.00503 2.09609 A15 2.09542 -0.00104 -0.00260 -0.00505 -0.00765 2.08777 A16 2.08665 0.00158 0.00005 0.01262 0.01268 2.09932 A17 2.12182 -0.00045 0.00241 -0.00695 -0.00453 2.11729 A18 2.10001 -0.00205 -0.00461 -0.00952 -0.01413 2.08587 A19 2.06135 0.00250 0.00220 0.01647 0.01867 2.08002 A20 2.11157 -0.00142 -0.00252 -0.00413 -0.00665 2.10492 A21 2.10071 -0.00354 -0.00627 -0.01965 -0.02592 2.07479 A22 2.07091 0.00496 0.00880 0.02377 0.03257 2.10348 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.037251 0.002500 NO RMS Force 0.008621 0.001667 NO Maximum Displacement 0.134757 0.010000 NO RMS Displacement 0.026402 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 6.395795 0.000000 3 C 5.607879 1.224848 0.000000 4 C 1.341768 5.066831 4.267116 0.000000 5 C 4.146621 2.380812 1.461457 2.805674 0.000000 6 C 2.344328 4.809157 3.768184 1.401373 2.433336 7 C 2.413397 4.263450 3.761640 1.407758 2.422684 8 C 3.612781 3.627395 2.488874 2.408160 1.404064 9 C 3.662000 2.880917 2.490819 2.419719 1.404123 10 H 0.963998 6.662073 6.019592 1.889589 4.575912 11 H 6.145714 2.016845 1.101024 4.837238 2.172810 12 H 2.560995 5.758852 4.646267 2.150161 3.420489 13 H 2.676431 4.940308 4.637324 2.161844 3.408422 14 H 4.480509 3.924484 2.700535 3.389885 2.157074 15 H 4.555356 2.587112 2.691762 3.406704 2.148499 6 7 8 9 10 6 C 0.000000 7 C 2.431013 0.000000 8 C 1.387427 2.783843 0.000000 9 C 2.799923 1.384896 2.415961 0.000000 10 H 3.152554 2.431532 4.295640 3.805386 0.000000 11 H 4.039213 4.594380 2.653858 3.444895 6.683990 12 H 1.083548 3.408778 2.158897 3.883369 3.504248 13 H 3.412662 1.086318 3.870132 2.148321 2.276124 14 H 2.138538 3.869821 1.085978 3.401152 5.248586 15 H 3.883666 2.148749 3.394824 1.083814 4.531990 11 12 13 14 15 11 H 0.000000 12 H 4.728946 0.000000 13 H 5.553885 4.301059 0.000000 14 H 2.399562 2.479782 4.956108 0.000000 15 H 3.775604 4.967149 2.483101 4.292021 0.000000 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.515421 -3.077366 -0.000000 2 8 0 -1.229724 3.075735 0.000000 3 6 0 -0.153767 2.490442 0.000000 4 6 0 0.310406 -1.751353 -0.000000 5 6 0 0.000000 1.037097 0.000000 6 6 0 1.441160 -0.923561 -0.000000 7 6 0 -0.976271 -1.180174 0.000000 8 6 0 1.277333 0.454160 -0.000000 9 6 0 -1.124873 0.196726 0.000000 10 1 0 -0.337641 -3.526341 -0.000000 11 1 0 0.787076 3.062341 0.000000 12 1 0 2.427041 -1.373135 -0.000000 13 1 0 -1.850168 -1.825458 0.000000 14 1 0 2.156380 1.091832 -0.000000 15 1 0 -2.112190 0.643780 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0907729 0.9974383 0.8340269 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.7114496983 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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") 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -420.791554985 A.U. after 13 cycles Convg = 0.4368D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015554612 RMS 0.002608449 Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 2.20D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01876 0.01917 0.01938 0.01964 0.01982 Eigenvalues --- 0.01990 0.01994 0.01999 0.02249 0.02249 Eigenvalues --- 0.02283 0.03613 0.15364 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16998 0.21982 0.22027 Eigenvalues --- 0.22970 0.23746 0.24985 0.25322 0.39284 Eigenvalues --- 0.40119 0.40184 0.43321 0.43709 0.43793 Eigenvalues --- 0.43864 0.44063 0.44442 0.45146 0.46142 Eigenvalues --- 0.48652 0.67944 0.79752 0.972571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.94734 0.17467 -0.12201 Cosine: 0.999 > 0.840 Length: 0.775 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00686390 RMS(Int)= 0.00002123 Iteration 2 RMS(Cart)= 0.00002398 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53557 0.01555 0.00991 0.01218 0.02209 2.55766 R2 1.82169 0.00653 0.01211 -0.00167 0.01044 1.83213 R3 2.31463 -0.00707 0.00305 -0.01139 -0.00835 2.30628 R4 2.76175 0.00612 0.00844 0.00616 0.01460 2.77636 R5 2.08063 0.00686 0.01425 0.00169 0.01594 2.09657 R6 2.64821 0.00139 -0.00013 0.00243 0.00230 2.65051 R7 2.66028 -0.00104 0.00206 -0.00545 -0.00340 2.65688 R8 2.65330 0.00012 -0.00069 0.00004 -0.00064 2.65265 R9 2.65341 0.00054 -0.00122 0.00192 0.00071 2.65411 R10 2.62186 0.00069 -0.00241 0.00328 0.00087 2.62273 R11 2.04761 0.00111 0.00793 -0.00427 0.00366 2.05127 R12 2.61707 0.00127 -0.00259 0.00461 0.00201 2.61909 R13 2.05284 0.00185 0.00819 -0.00273 0.00546 2.05830 R14 2.05220 0.00153 0.00797 -0.00324 0.00473 2.05693 R15 2.04811 0.00129 0.00794 -0.00384 0.00411 2.05222 A1 1.90187 0.00332 0.00075 0.01055 0.01129 1.91317 A2 2.17441 0.00124 0.00077 0.00454 0.00531 2.17972 A3 2.09721 0.00010 0.00062 0.00363 0.00425 2.10146 A4 2.01156 -0.00135 -0.00139 -0.00818 -0.00956 2.00200 A5 2.04933 0.00068 -0.00150 0.00256 0.00107 2.05039 A6 2.14198 -0.00130 0.00299 -0.00758 -0.00459 2.13739 A7 2.09188 0.00062 -0.00149 0.00502 0.00352 2.09540 A8 2.10435 -0.00023 0.00020 -0.00117 -0.00098 2.10337 A9 2.10702 -0.00055 -0.00016 -0.00288 -0.00304 2.10398 A10 2.07182 0.00078 -0.00004 0.00405 0.00402 2.07584 A11 2.08437 0.00010 -0.00000 0.00014 0.00013 2.08450 A12 2.08182 -0.00079 -0.00008 -0.00523 -0.00531 2.07652 A13 2.11700 0.00070 0.00008 0.00509 0.00517 2.12217 A14 2.09609 -0.00052 0.00098 -0.00395 -0.00298 2.09311 A15 2.08777 0.00019 -0.00033 0.00076 0.00044 2.08821 A16 2.09932 0.00033 -0.00065 0.00319 0.00254 2.10186 A17 2.11729 -0.00089 0.00091 -0.00506 -0.00414 2.11315 A18 2.08587 -0.00013 -0.00055 -0.00163 -0.00218 2.08370 A19 2.08002 0.00102 -0.00037 0.00669 0.00632 2.08634 A20 2.10492 -0.00008 -0.00036 -0.00019 -0.00055 2.10437 A21 2.07479 -0.00083 -0.00039 -0.00581 -0.00620 2.06859 A22 2.10348 0.00092 0.00075 0.00600 0.00674 2.11023 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015555 0.002500 NO RMS Force 0.002608 0.001667 NO Maximum Displacement 0.029517 0.010000 NO RMS Displacement 0.006866 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 6.410816 0.000000 3 C 5.623467 1.220432 0.000000 4 C 1.353457 5.070427 4.270916 0.000000 5 C 4.154425 2.387288 1.469185 2.801735 0.000000 6 C 2.356054 4.812514 3.773403 1.402592 2.430603 7 C 2.418962 4.272200 3.768580 1.405959 2.423554 8 C 3.625620 3.630455 2.494643 2.409706 1.403724 9 C 3.669404 2.888655 2.495742 2.416996 1.404497 10 H 0.969524 6.688548 6.045633 1.911255 4.594815 11 H 6.158994 2.022599 1.109457 4.839030 2.179902 12 H 2.565281 5.766459 4.656909 2.149570 3.422258 13 H 2.678337 4.953316 4.647261 2.162881 3.413010 14 H 4.498577 3.922234 2.702520 3.396235 2.157490 15 H 4.567658 2.587609 2.687850 3.408917 2.146758 6 7 8 9 10 6 C 0.000000 7 C 2.432983 0.000000 8 C 1.387888 2.788824 0.000000 9 C 2.799941 1.385962 2.418860 0.000000 10 H 3.172722 2.448876 4.318529 3.824076 0.000000 11 H 4.039192 4.602436 2.653300 3.452892 6.708846 12 H 1.085486 3.409479 2.164008 3.885212 3.515366 13 H 3.417029 1.089208 3.877992 2.153218 2.286715 14 H 2.144897 3.877297 1.088481 3.404798 5.275606 15 H 3.885744 2.155568 3.396412 1.085987 4.555987 11 12 13 14 15 11 H 0.000000 12 H 4.733633 0.000000 13 H 5.566163 4.302540 0.000000 14 H 2.390776 2.493255 4.966472 0.000000 15 H 3.778681 4.971102 2.495420 4.292146 0.000000 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.515595 -3.087032 -0.000000 2 8 0 -1.229215 3.081777 0.000000 3 6 0 -0.158623 2.495871 0.000000 4 6 0 0.310575 -1.749194 -0.000000 5 6 0 -0.000000 1.035274 0.000000 6 6 0 1.442531 -0.920980 -0.000000 7 6 0 -0.976308 -1.182931 -0.000000 8 6 0 1.279197 0.457263 -0.000000 9 6 0 -1.125402 0.194988 0.000000 10 1 0 -0.337815 -3.547105 -0.000000 11 1 0 0.793320 3.065697 0.000000 12 1 0 2.427651 -1.376853 -0.000000 13 1 0 -1.850705 -1.832395 0.000000 14 1 0 2.156470 1.101611 -0.000000 15 1 0 -2.111780 0.649330 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0821980 0.9935460 0.8310747 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.0661632859 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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") 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -420.792063271 A.U. after 12 cycles Convg = 0.7507D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004963301 RMS 0.000804495 Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.22D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01876 0.01917 0.01939 0.01964 0.01982 Eigenvalues --- 0.01990 0.01994 0.01999 0.02249 0.02249 Eigenvalues --- 0.02281 0.03613 0.15209 0.16000 0.16000 Eigenvalues --- 0.16005 0.16024 0.17392 0.21928 0.22073 Eigenvalues --- 0.22879 0.23022 0.24998 0.25510 0.38098 Eigenvalues --- 0.40112 0.40311 0.43309 0.43710 0.43793 Eigenvalues --- 0.43867 0.44364 0.44612 0.44972 0.46508 Eigenvalues --- 0.48655 0.67004 0.79131 0.957271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.36384 -0.29304 -0.09347 0.02267 Cosine: 0.999 > 0.710 Length: 1.065 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00231672 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55766 0.00496 0.00974 0.00216 0.01190 2.56956 R2 1.83213 0.00075 0.00399 -0.00056 0.00343 1.83556 R3 2.30628 -0.00249 -0.00447 -0.00019 -0.00466 2.30162 R4 2.77636 0.00197 0.00672 0.00129 0.00801 2.78437 R5 2.09657 0.00221 0.00690 0.00198 0.00888 2.10545 R6 2.65051 -0.00051 0.00035 -0.00205 -0.00170 2.64882 R7 2.65688 -0.00033 -0.00228 0.00058 -0.00169 2.65519 R8 2.65265 0.00011 -0.00099 0.00092 -0.00006 2.65259 R9 2.65411 -0.00022 -0.00008 -0.00072 -0.00080 2.65331 R10 2.62273 0.00014 -0.00004 0.00019 0.00015 2.62288 R11 2.05127 -0.00023 0.00192 -0.00159 0.00033 2.05160 R12 2.61909 0.00045 0.00038 0.00085 0.00122 2.62031 R13 2.05830 -0.00025 0.00271 -0.00223 0.00049 2.05879 R14 2.05693 -0.00024 0.00243 -0.00200 0.00044 2.05737 R15 2.05222 -0.00015 0.00212 -0.00150 0.00062 2.05284 A1 1.91317 -0.00036 -0.00457 -0.00087 -0.00544 1.90772 A2 2.17972 0.00020 0.00206 -0.00040 0.00166 2.18138 A3 2.10146 0.00014 0.00478 -0.00192 0.00286 2.10432 A4 2.00200 -0.00034 -0.00685 0.00233 -0.00452 1.99748 A5 2.05039 -0.00072 -0.00116 -0.00332 -0.00448 2.04592 A6 2.13739 -0.00004 -0.00107 0.00072 -0.00035 2.13704 A7 2.09540 0.00076 0.00223 0.00260 0.00483 2.10023 A8 2.10337 -0.00021 -0.00032 -0.00104 -0.00137 2.10200 A9 2.10398 -0.00024 -0.00188 -0.00015 -0.00203 2.10195 A10 2.07584 0.00045 0.00220 0.00119 0.00339 2.07923 A11 2.08450 -0.00032 -0.00036 -0.00180 -0.00217 2.08233 A12 2.07652 -0.00003 -0.00270 0.00141 -0.00129 2.07522 A13 2.12217 0.00035 0.00307 0.00039 0.00346 2.12563 A14 2.09311 -0.00035 -0.00157 -0.00095 -0.00252 2.09059 A15 2.08821 0.00028 -0.00025 0.00202 0.00177 2.08999 A16 2.10186 0.00008 0.00182 -0.00107 0.00075 2.10261 A17 2.11315 -0.00023 -0.00195 0.00016 -0.00179 2.11136 A18 2.08370 0.00009 -0.00155 0.00152 -0.00004 2.08366 A19 2.08634 0.00015 0.00351 -0.00167 0.00183 2.08817 A20 2.10437 -0.00031 -0.00054 -0.00120 -0.00174 2.10263 A21 2.06859 0.00003 -0.00376 0.00248 -0.00128 2.06731 A22 2.11023 0.00028 0.00430 -0.00129 0.00302 2.11324 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004963 0.002500 NO RMS Force 0.000804 0.001667 YES Maximum Displacement 0.008325 0.010000 YES RMS Displacement 0.002317 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 6.416039 0.000000 3 C 5.628719 1.217966 0.000000 4 C 1.359753 5.068969 4.269966 0.000000 5 C 4.155449 2.390029 1.473423 2.796547 0.000000 6 C 2.357417 4.813779 3.776027 1.401693 2.429410 7 C 2.423430 4.274889 3.771153 1.405065 2.422541 8 C 3.627765 3.631327 2.497348 2.407472 1.403690 9 C 3.673954 2.890775 2.497637 2.415018 1.404072 10 H 0.971338 6.691393 6.048425 1.914601 4.593456 11 H 6.162221 2.026095 1.114156 4.837007 2.184289 12 H 2.561511 5.769330 4.661769 2.148105 3.422845 13 H 2.682682 4.957330 4.650393 2.163380 3.412788 14 H 4.501390 3.920803 2.703506 3.395294 2.157628 15 H 4.574498 2.587510 2.686446 3.408736 2.145846 6 7 8 9 10 6 C 0.000000 7 C 2.434806 0.000000 8 C 1.387968 2.790748 0.000000 9 C 2.801717 1.386609 2.420881 0.000000 10 H 3.173525 2.449456 4.319488 3.825227 0.000000 11 H 4.038916 4.605871 2.652849 3.456876 6.710907 12 H 1.085660 3.409954 2.166274 3.887086 3.512712 13 H 3.418819 1.089466 3.880166 2.154466 2.287006 14 H 2.146282 3.879443 1.088713 3.406304 5.277587 15 H 3.887787 2.158231 3.397555 1.086314 4.559798 11 12 13 14 15 11 H 0.000000 12 H 4.735326 0.000000 13 H 5.570731 4.302308 0.000000 14 H 2.386617 2.498479 4.968874 0.000000 15 H 3.781209 4.973273 2.499880 4.292039 0.000000 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.516684 -3.090217 -0.000000 2 8 0 -1.225968 3.084629 0.000000 3 6 0 -0.158673 2.497840 0.000000 4 6 0 0.308556 -1.746487 -0.000000 5 6 0 0.000000 1.032985 0.000000 6 6 0 1.442162 -0.922059 -0.000000 7 6 0 -0.978611 -1.183097 -0.000000 8 6 0 1.279793 0.456379 -0.000000 9 6 0 -1.126995 0.195549 0.000000 10 1 0 -0.340087 -3.547864 -0.000000 11 1 0 0.800036 3.065486 0.000000 12 1 0 2.425531 -1.382107 -0.000000 13 1 0 -1.853098 -1.832874 0.000000 14 1 0 2.156529 1.101849 -0.000000 15 1 0 -2.112035 0.653560 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0791875 0.9925251 0.8302799 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.8720404429 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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") 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(RB+HF-LYP) = -420.792127063 A.U. after 10 cycles Convg = 0.5968D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000913550 RMS 0.000186748 Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 2.23D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01876 0.01917 0.01939 0.01964 0.01982 Eigenvalues --- 0.01990 0.01993 0.01999 0.02249 0.02249 Eigenvalues --- 0.02280 0.03613 0.15336 0.16000 0.16004 Eigenvalues --- 0.16008 0.16049 0.17799 0.21607 0.22051 Eigenvalues --- 0.22541 0.23026 0.25007 0.25819 0.36945 Eigenvalues --- 0.40060 0.40209 0.43205 0.43675 0.43783 Eigenvalues --- 0.43850 0.43872 0.44370 0.45110 0.46068 Eigenvalues --- 0.48673 0.64886 0.77475 0.949081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.17881 -0.19231 0.00056 0.00821 0.00474 Cosine: 0.980 > 0.500 Length: 1.132 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00037780 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56956 0.00059 0.00057 0.00086 0.00144 2.57100 R2 1.83556 -0.00091 -0.00060 -0.00054 -0.00114 1.83442 R3 2.30162 0.00022 -0.00063 0.00075 0.00013 2.30175 R4 2.78437 -0.00011 0.00017 0.00002 0.00020 2.78457 R5 2.10545 -0.00030 -0.00010 -0.00002 -0.00012 2.10533 R6 2.64882 -0.00002 -0.00020 0.00011 -0.00010 2.64872 R7 2.65519 -0.00021 -0.00017 -0.00039 -0.00057 2.65462 R8 2.65259 -0.00011 0.00024 -0.00052 -0.00028 2.65231 R9 2.65331 -0.00010 0.00003 -0.00036 -0.00033 2.65299 R10 2.62288 0.00019 0.00031 0.00019 0.00050 2.62338 R11 2.05160 -0.00040 -0.00080 -0.00013 -0.00093 2.05067 R12 2.62031 0.00023 0.00050 0.00014 0.00064 2.62095 R13 2.05879 -0.00050 -0.00086 -0.00034 -0.00119 2.05760 R14 2.05737 -0.00041 -0.00083 -0.00014 -0.00097 2.05640 R15 2.05284 -0.00038 -0.00077 -0.00010 -0.00087 2.05197 A1 1.90772 0.00012 0.00094 -0.00020 0.00074 1.90847 A2 2.18138 -0.00008 0.00013 -0.00047 -0.00034 2.18104 A3 2.10432 0.00000 -0.00039 0.00048 0.00009 2.10441 A4 1.99748 0.00008 0.00027 -0.00001 0.00025 1.99774 A5 2.04592 0.00001 -0.00031 0.00014 -0.00017 2.04574 A6 2.13704 -0.00011 -0.00040 -0.00007 -0.00047 2.13657 A7 2.10023 0.00010 0.00071 -0.00006 0.00065 2.10087 A8 2.10200 -0.00008 -0.00026 -0.00017 -0.00043 2.10158 A9 2.10195 0.00003 -0.00012 0.00018 0.00006 2.10201 A10 2.07923 0.00005 0.00037 -0.00000 0.00037 2.07960 A11 2.08233 -0.00002 -0.00029 0.00013 -0.00016 2.08218 A12 2.07522 0.00005 0.00004 0.00019 0.00023 2.07545 A13 2.12563 -0.00003 0.00025 -0.00032 -0.00007 2.12556 A14 2.09059 -0.00010 -0.00037 -0.00023 -0.00060 2.08999 A15 2.08999 0.00010 0.00044 0.00023 0.00067 2.09066 A16 2.10261 0.00000 -0.00007 -0.00000 -0.00007 2.10254 A17 2.11136 -0.00007 -0.00023 -0.00014 -0.00038 2.11098 A18 2.08366 0.00004 0.00026 -0.00004 0.00022 2.08388 A19 2.08817 0.00002 -0.00002 0.00018 0.00016 2.08833 A20 2.10263 0.00004 -0.00019 0.00031 0.00012 2.10275 A21 2.06731 0.00010 0.00026 0.00045 0.00071 2.06802 A22 2.11324 -0.00014 -0.00007 -0.00077 -0.00083 2.11241 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000914 0.002500 YES RMS Force 0.000187 0.001667 YES Maximum Displacement 0.001560 0.010000 YES RMS Displacement 0.000378 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3598 -DE/DX = 0.0006 ! ! R2 R(1,10) 0.9713 -DE/DX = -0.0009 ! ! R3 R(2,3) 1.218 -DE/DX = 0.0002 ! ! R4 R(3,5) 1.4734 -DE/DX = -0.0001 ! ! R5 R(3,11) 1.1142 -DE/DX = -0.0003 ! ! R6 R(4,6) 1.4017 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4051 -DE/DX = -0.0002 ! ! R8 R(5,8) 1.4037 -DE/DX = -0.0001 ! ! R9 R(5,9) 1.4041 -DE/DX = -0.0001 ! ! R10 R(6,8) 1.388 -DE/DX = 0.0002 ! ! R11 R(6,12) 1.0857 -DE/DX = -0.0004 ! ! R12 R(7,9) 1.3866 -DE/DX = 0.0002 ! ! R13 R(7,13) 1.0895 -DE/DX = -0.0005 ! ! R14 R(8,14) 1.0887 -DE/DX = -0.0004 ! ! R15 R(9,15) 1.0863 -DE/DX = -0.0004 ! ! A1 A(4,1,10) 109.3046 -DE/DX = 0.0001 ! ! A2 A(2,3,5) 124.9837 -DE/DX = -0.0001 ! ! A3 A(2,3,11) 120.5689 -DE/DX = 0.0 ! ! A4 A(5,3,11) 114.4474 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 117.2225 -DE/DX = 0.0 ! ! A6 A(1,4,7) 122.4433 -DE/DX = -0.0001 ! ! A7 A(6,4,7) 120.3342 -DE/DX = 0.0001 ! ! A8 A(3,5,8) 120.4359 -DE/DX = -0.0001 ! ! A9 A(3,5,9) 120.4328 -DE/DX = 0.0 ! ! A10 A(8,5,9) 119.1313 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.3089 -DE/DX = 0.0 ! ! A12 A(4,6,12) 118.9016 -DE/DX = 0.0 ! ! A13 A(8,6,12) 121.7895 -DE/DX = 0.0 ! ! A14 A(4,7,9) 119.782 -DE/DX = -0.0001 ! ! A15 A(4,7,13) 119.7474 -DE/DX = 0.0001 ! ! A16 A(9,7,13) 120.4706 -DE/DX = 0.0 ! ! A17 A(5,8,6) 120.9718 -DE/DX = -0.0001 ! ! A18 A(5,8,14) 119.385 -DE/DX = 0.0 ! ! A19 A(6,8,14) 119.6432 -DE/DX = 0.0 ! ! A20 A(5,9,7) 120.4718 -DE/DX = 0.0 ! ! A21 A(5,9,15) 118.4482 -DE/DX = 0.0001 ! ! A22 A(7,9,15) 121.08 -DE/DX = -0.0001 ! ! D1 D(10,1,4,6) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,4,7) 0.0 -DE/DX = 0.0 ! ! D3 D(2,3,5,8) 180.0 -DE/DX = 0.0 ! ! D4 D(2,3,5,9) 0.0 -DE/DX = 0.0 ! ! D5 D(11,3,5,8) 0.0 -DE/DX = 0.0 ! ! D6 D(11,3,5,9) 180.0 -DE/DX = 0.0 ! ! D7 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D8 D(1,4,6,12) 0.0 -DE/DX = 0.0 ! ! D9 D(7,4,6,8) 0.0 -DE/DX = 0.0 ! ! D10 D(7,4,6,12) 180.0 -DE/DX = 0.0 ! ! D11 D(1,4,7,9) 180.0 -DE/DX = 0.0 ! ! D12 D(1,4,7,13) 0.0 -DE/DX = 0.0 ! ! D13 D(6,4,7,9) 0.0 -DE/DX = 0.0 ! ! D14 D(6,4,7,13) 180.0 -DE/DX = 0.0 ! ! D15 D(3,5,8,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,5,8,14) 0.0 -DE/DX = 0.0 ! ! D17 D(9,5,8,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,5,8,14) 180.0 -DE/DX = 0.0 ! ! D19 D(3,5,9,7) 180.0 -DE/DX = 0.0 ! ! D20 D(3,5,9,15) 0.0 -DE/DX = 0.0 ! ! D21 D(8,5,9,7) 0.0 -DE/DX = 0.0 ! ! D22 D(8,5,9,15) 180.0 -DE/DX = 0.0 ! ! D23 D(4,6,8,5) 0.0 -DE/DX = 0.0 ! ! D24 D(4,6,8,14) 180.0 -DE/DX = 0.0 ! ! D25 D(12,6,8,5) 180.0 -DE/DX = 0.0 ! ! D26 D(12,6,8,14) 0.0 -DE/DX = 0.0 ! ! D27 D(4,7,9,5) 0.0 -DE/DX = 0.0 ! ! D28 D(4,7,9,15) 180.0 -DE/DX = 0.0 ! ! D29 D(13,7,9,5) 180.0 -DE/DX = 0.0 ! ! D30 D(13,7,9,15) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 6.416039 0.000000 3 C 5.628719 1.217966 0.000000 4 C 1.359753 5.068969 4.269966 0.000000 5 C 4.155449 2.390029 1.473423 2.796547 0.000000 6 C 2.357417 4.813779 3.776027 1.401693 2.429410 7 C 2.423430 4.274889 3.771153 1.405065 2.422541 8 C 3.627765 3.631327 2.497348 2.407472 1.403690 9 C 3.673954 2.890775 2.497637 2.415018 1.404072 10 H 0.971338 6.691393 6.048425 1.914601 4.593456 11 H 6.162221 2.026095 1.114156 4.837007 2.184289 12 H 2.561511 5.769330 4.661769 2.148105 3.422845 13 H 2.682682 4.957330 4.650393 2.163380 3.412788 14 H 4.501390 3.920803 2.703506 3.395294 2.157628 15 H 4.574498 2.587510 2.686446 3.408736 2.145846 6 7 8 9 10 6 C 0.000000 7 C 2.434806 0.000000 8 C 1.387968 2.790748 0.000000 9 C 2.801717 1.386609 2.420881 0.000000 10 H 3.173525 2.449456 4.319488 3.825227 0.000000 11 H 4.038916 4.605871 2.652849 3.456876 6.710907 12 H 1.085660 3.409954 2.166274 3.887086 3.512712 13 H 3.418819 1.089466 3.880166 2.154466 2.287006 14 H 2.146282 3.879443 1.088713 3.406304 5.277587 15 H 3.887787 2.158231 3.397555 1.086314 4.559798 11 12 13 14 15 11 H 0.000000 12 H 4.735326 0.000000 13 H 5.570731 4.302308 0.000000 14 H 2.386617 2.498479 4.968874 0.000000 15 H 3.781209 4.973273 2.499880 4.292039 0.000000 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.516684 -3.090217 -0.000000 2 8 0 -1.225968 3.084629 0.000000 3 6 0 -0.158673 2.497840 0.000000 4 6 0 0.308556 -1.746487 -0.000000 5 6 0 0.000000 1.032985 0.000000 6 6 0 1.442162 -0.922059 -0.000000 7 6 0 -0.978611 -1.183097 0.000000 8 6 0 1.279793 0.456379 -0.000000 9 6 0 -1.126995 0.195549 0.000000 10 1 0 -0.340087 -3.547864 -0.000000 11 1 0 0.800036 3.065486 0.000000 12 1 0 2.425531 -1.382107 -0.000000 13 1 0 -1.853098 -1.832874 0.000000 14 1 0 2.156529 1.101849 -0.000000 15 1 0 -2.112035 0.653560 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0791875 0.9925251 0.8302799 ********************************************************************** 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") 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 -- -19.20005 -19.13730 -10.27284 -10.26870 -10.21200 Alpha occ. eigenvalues -- -10.20866 -10.20730 -10.20169 -10.19877 -1.08139 Alpha occ. eigenvalues -- -1.03218 -0.86742 -0.76694 -0.76522 -0.65486 Alpha occ. eigenvalues -- -0.63802 -0.57680 -0.56063 -0.51337 -0.47460 Alpha occ. eigenvalues -- -0.45149 -0.43899 -0.43614 -0.42662 -0.40258 Alpha occ. eigenvalues -- -0.39275 -0.38857 -0.35339 -0.33905 -0.26981 Alpha occ. eigenvalues -- -0.24951 -0.23855 Alpha virt. eigenvalues -- -0.05333 -0.01621 0.04978 0.05232 0.09266 Alpha virt. eigenvalues -- 0.11875 0.15211 0.16510 0.16735 0.18059 Alpha virt. eigenvalues -- 0.22629 0.25852 0.26164 0.31834 0.33823 Alpha virt. eigenvalues -- 0.35438 0.36857 0.49841 0.50090 0.51584 Alpha virt. eigenvalues -- 0.53225 0.53622 0.54442 0.56146 0.57858 Alpha virt. eigenvalues -- 0.58205 0.59525 0.61403 0.63279 0.63976 Alpha virt. eigenvalues -- 0.64667 0.69468 0.70403 0.73496 0.77142 Alpha virt. eigenvalues -- 0.80767 0.81201 0.81890 0.83659 0.86163 Alpha virt. eigenvalues -- 0.86869 0.88500 0.92630 0.93857 0.95827 Alpha virt. eigenvalues -- 0.96906 0.98254 1.00208 1.02972 1.09134 Alpha virt. eigenvalues -- 1.11390 1.14520 1.16532 1.21659 1.22675 Alpha virt. eigenvalues -- 1.26808 1.30884 1.33643 1.35966 1.38673 Alpha virt. eigenvalues -- 1.43741 1.43853 1.45808 1.48904 1.54124 Alpha virt. eigenvalues -- 1.59450 1.66185 1.71369 1.73702 1.75805 Alpha virt. eigenvalues -- 1.75914 1.78088 1.83900 1.86658 1.91240 Alpha virt. eigenvalues -- 1.93070 1.93896 1.95483 2.03624 2.04409 Alpha virt. eigenvalues -- 2.05185 2.05847 2.11695 2.13166 2.24021 Alpha virt. eigenvalues -- 2.27059 2.29465 2.31609 2.33486 2.34740 Alpha virt. eigenvalues -- 2.38611 2.47960 2.51094 2.59017 2.59757 Alpha virt. eigenvalues -- 2.61804 2.66880 2.67031 2.72724 2.80181 Alpha virt. eigenvalues -- 2.88184 2.94056 2.95914 3.00358 3.15451 Alpha virt. eigenvalues -- 3.41048 3.90278 3.92615 4.07553 4.10055 Alpha virt. eigenvalues -- 4.14590 4.25230 4.31166 4.46300 4.73590 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.628688 2 O -0.417200 3 C 0.188646 4 C 0.361393 5 C 0.094771 6 C -0.161531 7 C -0.193106 8 C -0.183999 9 C -0.163189 10 H 0.414012 11 H 0.097593 12 H 0.150060 13 H 0.130643 14 H 0.143582 15 H 0.167012 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.214676 2 O -0.417200 3 C 0.286239 4 C 0.361393 5 C 0.094771 6 C -0.011471 7 C -0.062463 8 C -0.040417 9 C 0.003822 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1287.6923 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6628 Y= -3.3251 Z= 0.0000 Tot= 3.3905 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C7H6O2\MILO\03-Oct-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\4_Hydroxybenzaldehyde_3906\\0,1\O,-1.3 908459603,-2.8074812337,0.\O,0.8126334457,3.218316179,0.\C,1.334144392 8,2.1176492325,0.\C,-0.7726494157,-1.596382227,0.\C,0.6049279327,0.837 3297381,0.\C,0.6290365646,-1.5919603113,0.\C,-1.4860895137,-0.38592369 36,0.\C,1.3046511092,-0.3795241474,0.\C,-0.7990176568,0.8184913624,0.\ H,-2.353340637,-2.6767116122,0.\H,2.4436860591,2.0163483624,0.\H,1.156 738574,-2.5407429997,0.\H,-2.5754580049,-0.4005174421,0.\H,2.393320212 8,-0.3697373738,0.\H,-1.3292665652,1.7666017814,0.\\Version=IA64L-G03R evC.02\State=1-A'\HF=-420.7921271\RMSD=5.968e-09\RMSF=3.776e-04\Dipole =-0.5547194,-1.2131313,0.\PG=CS [SG(C7H6O2)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 1 minutes 46.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:02:16 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-2048.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2709. 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 3-Oct-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 ------------------------------------------------- -------------------------- 4_Hydroxybenzaldehyde_3906 -------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-1.3908459603,-2.8074812337,0. O,0,0.8126334457,3.218316179,0. C,0,1.3341443928,2.1176492325,0. C,0,-0.7726494157,-1.596382227,0. C,0,0.6049279327,0.8373297381,0. C,0,0.6290365646,-1.5919603113,0. C,0,-1.4860895137,-0.3859236936,0. C,0,1.3046511092,-0.3795241474,0. C,0,-0.7990176568,0.8184913624,0. H,0,-2.353340637,-2.6767116122,0. H,0,2.4436860591,2.0163483624,0. H,0,1.156738574,-2.5407429997,0. H,0,-2.5754580049,-0.4005174421,0. H,0,2.3933202128,-0.3697373738,0. H,0,-1.3292665652,1.7666017814,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 6.416039 0.000000 3 C 5.628719 1.217966 0.000000 4 C 1.359753 5.068969 4.269966 0.000000 5 C 4.155449 2.390029 1.473423 2.796547 0.000000 6 C 2.357417 4.813779 3.776027 1.401693 2.429410 7 C 2.423430 4.274889 3.771153 1.405065 2.422541 8 C 3.627765 3.631327 2.497348 2.407472 1.403690 9 C 3.673954 2.890775 2.497637 2.415018 1.404072 10 H 0.971338 6.691393 6.048425 1.914601 4.593456 11 H 6.162221 2.026095 1.114156 4.837007 2.184289 12 H 2.561511 5.769330 4.661769 2.148105 3.422845 13 H 2.682682 4.957330 4.650393 2.163380 3.412788 14 H 4.501390 3.920803 2.703506 3.395294 2.157628 15 H 4.574498 2.587510 2.686446 3.408736 2.145846 6 7 8 9 10 6 C 0.000000 7 C 2.434806 0.000000 8 C 1.387968 2.790748 0.000000 9 C 2.801717 1.386609 2.420881 0.000000 10 H 3.173525 2.449456 4.319488 3.825227 0.000000 11 H 4.038916 4.605871 2.652849 3.456876 6.710907 12 H 1.085660 3.409954 2.166274 3.887086 3.512712 13 H 3.418819 1.089466 3.880166 2.154466 2.287006 14 H 2.146282 3.879443 1.088713 3.406304 5.277587 15 H 3.887787 2.158231 3.397555 1.086314 4.559798 11 12 13 14 15 11 H 0.000000 12 H 4.735326 0.000000 13 H 5.570731 4.302308 0.000000 14 H 2.386617 2.498479 4.968874 0.000000 15 H 3.781209 4.973273 2.499880 4.292039 0.000000 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.516684 -3.090217 -0.000000 2 8 0 -1.225968 3.084629 0.000000 3 6 0 -0.158673 2.497840 0.000000 4 6 0 0.308556 -1.746487 -0.000000 5 6 0 0.000000 1.032985 0.000000 6 6 0 1.442162 -0.922059 -0.000000 7 6 0 -0.978611 -1.183097 0.000000 8 6 0 1.279793 0.456379 -0.000000 9 6 0 -1.126995 0.195549 0.000000 10 1 0 -0.340087 -3.547864 -0.000000 11 1 0 0.800036 3.065486 0.000000 12 1 0 2.425531 -1.382107 -0.000000 13 1 0 -1.853098 -1.832874 0.000000 14 1 0 2.156529 1.101849 -0.000000 15 1 0 -2.112035 0.653560 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0791875 0.9925251 0.8302799 111 basis functions, 171 primitive gaussians, 111 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.8720404429 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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") 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") SCF Done: E(RPBE+HF-PBE) = -418.026424640 A.U. after 12 cycles Convg = 0.9673D-08 -V/T = 2.0083 S**2 = 0.0000 NROrb= 111 NOA= 32 NOB= 32 NVA= 79 NVB= 79 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 O Isotropic = 219.6754 Anisotropy = 54.3036 XX= 170.7575 YX= -19.9500 ZX= 0.0000 XY= -30.9333 YY= 232.3909 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 255.8777 Eigenvalues: 161.6123 241.5360 255.8777 2 O Isotropic = -271.1426 Anisotropy = 990.7803 XX= -711.7563 YX= 221.4740 ZX= -0.0000 XY= 258.1416 YY= -491.0490 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 389.3776 Eigenvalues: -865.3832 -337.4221 389.3776 3 C Isotropic = 37.1569 Anisotropy = 120.9124 XX= 10.3695 YX= -39.2602 ZX= -0.0000 XY= -36.5080 YY= -16.6640 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 117.7651 Eigenvalues: -43.3704 37.0759 117.7651 4 C Isotropic = 62.1774 Anisotropy = 129.4461 XX= 48.3046 YX= 6.1427 ZX= -0.0000 XY= -1.8105 YY= -10.2472 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 148.4748 Eigenvalues: -10.3272 48.3846 148.4748 5 C Isotropic = 91.4007 Anisotropy = 145.3953 XX= 59.0385 YX= 7.0872 ZX= -0.0000 XY= 11.3362 YY= 26.8327 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 188.3309 Eigenvalues: 24.3841 61.4871 188.3309 6 C Isotropic = 102.5869 Anisotropy = 128.4127 XX= 39.6180 YX= 18.2772 ZX= -0.0000 XY= 20.3997 YY= 79.9474 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 188.1954 Eigenvalues: 31.8436 87.7218 188.1954 7 C Isotropic = 103.7393 Anisotropy = 112.3813 XX= 54.8334 YX= -30.5714 ZX= 0.0000 XY= -32.9588 YY= 77.7242 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 178.6601 Eigenvalues: 32.5147 100.0430 178.6601 8 C Isotropic = 84.8109 Anisotropy = 161.7982 XX= 20.0869 YX= -20.5697 ZX= -0.0000 XY= -31.7214 YY= 41.6694 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 192.6764 Eigenvalues: 2.5931 59.1631 192.6764 9 C Isotropic = 90.4038 Anisotropy = 165.4160 XX= 8.8433 YX= 13.9759 ZX= -0.0000 XY= 21.1629 YY= 61.6869 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 200.6811 Eigenvalues: 3.5351 66.9951 200.6811 10 H Isotropic = 27.9866 Anisotropy = 12.7143 XX= 30.9874 YX= 5.2162 ZX= -0.0000 XY= 5.0486 YY= 31.6518 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.3205 Eigenvalues: 21.3205 26.1764 36.4628 11 H Isotropic = 22.0413 Anisotropy = 3.6702 XX= 22.3120 YX= 2.8951 ZX= -0.0000 XY= -0.8464 YY= 24.0059 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.8060 Eigenvalues: 19.8060 21.8298 24.4881 12 H Isotropic = 24.8963 Anisotropy = 3.5552 XX= 26.9839 YX= 0.6218 ZX= 0.0000 XY= 0.3520 YY= 26.4273 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.2777 Eigenvalues: 21.2777 26.1448 27.2665 13 H Isotropic = 25.5106 Anisotropy = 3.3969 XX= 27.5666 YX= -0.4618 ZX= -0.0000 XY= -0.3095 YY= 27.0623 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.9028 Eigenvalues: 21.9028 26.8537 27.7752 14 H Isotropic = 24.3917 Anisotropy = 2.7363 XX= 25.3210 YX= -0.0971 ZX= 0.0000 XY= -0.5963 YY= 26.0816 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.7726 Eigenvalues: 21.7726 25.1866 26.2159 15 H Isotropic = 23.7028 Anisotropy = 4.2898 XX= 25.3174 YX= 0.2092 ZX= -0.0000 XY= -0.3694 YY= 26.5575 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.2335 Eigenvalues: 19.2335 25.3122 26.5627 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16811 -19.11370 -10.26790 -10.26154 -10.20629 Alpha occ. eigenvalues -- -10.20379 -10.20122 -10.19540 -10.19419 -1.11651 Alpha occ. eigenvalues -- -1.08443 -0.90429 -0.79711 -0.79538 -0.67999 Alpha occ. eigenvalues -- -0.66392 -0.59808 -0.58070 -0.53877 -0.49297 Alpha occ. eigenvalues -- -0.46998 -0.45727 -0.44832 -0.44606 -0.41410 Alpha occ. eigenvalues -- -0.41212 -0.39837 -0.36322 -0.35237 -0.28520 Alpha occ. eigenvalues -- -0.25862 -0.24777 Alpha virt. eigenvalues -- -0.04601 -0.00926 0.06035 0.09117 0.11725 Alpha virt. eigenvalues -- 0.15010 0.17785 0.18552 0.19634 0.21420 Alpha virt. eigenvalues -- 0.24971 0.28337 0.29713 0.35976 0.37723 Alpha virt. eigenvalues -- 0.38870 0.41639 0.57355 0.59449 0.68757 Alpha virt. eigenvalues -- 0.69517 0.70154 0.72754 0.73242 0.78238 Alpha virt. eigenvalues -- 0.78921 0.79325 0.81317 0.82136 0.83472 Alpha virt. eigenvalues -- 0.84339 0.87175 0.87973 0.94863 0.98494 Alpha virt. eigenvalues -- 0.99229 1.00618 1.05956 1.11922 1.15485 Alpha virt. eigenvalues -- 1.18463 1.21549 1.26964 1.35181 1.37364 Alpha virt. eigenvalues -- 1.45506 1.47357 1.50022 1.51394 1.52413 Alpha virt. eigenvalues -- 1.53821 1.63143 1.64734 1.65018 1.72642 Alpha virt. eigenvalues -- 1.76272 1.84300 1.93798 2.03201 2.04312 Alpha virt. eigenvalues -- 2.06464 2.11837 2.12925 2.25494 2.27524 Alpha virt. eigenvalues -- 2.30321 2.38615 2.39905 2.41985 2.57793 Alpha virt. eigenvalues -- 2.63342 2.65852 2.66319 2.76806 2.78301 Alpha virt. eigenvalues -- 2.81347 2.85063 3.38359 3.41528 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.503780 2 O -0.455503 3 C 0.371505 4 C 0.276279 5 C -0.212253 6 C -0.130522 7 C -0.164373 8 C -0.116038 9 C -0.092885 10 H 0.275246 11 H 0.102270 12 H 0.171926 13 H 0.146606 14 H 0.155297 15 H 0.176225 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.228534 2 O -0.455503 3 C 0.473775 4 C 0.276279 5 C -0.212253 6 C 0.041404 7 C -0.017766 8 C 0.039259 9 C 0.083341 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1287.7128 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4949 Y= -3.1806 Z= -0.0000 Tot= 3.2188 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C7H6O2\MILO\03-Oct-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\4_Hydroxybenzaldehyde_3 906\\0,1\O,0,-1.3908459603,-2.8074812337,0.\O,0,0.8126334457,3.2183161 79,0.\C,0,1.3341443928,2.1176492325,0.\C,0,-0.7726494157,-1.596382227, 0.\C,0,0.6049279327,0.8373297381,0.\C,0,0.6290365646,-1.5919603113,0.\ C,0,-1.4860895137,-0.3859236936,0.\C,0,1.3046511092,-0.3795241474,0.\C ,0,-0.7990176568,0.8184913624,0.\H,0,-2.353340637,-2.6767116122,0.\H,0 ,2.4436860591,2.0163483624,0.\H,0,1.156738574,-2.5407429997,0.\H,0,-2. 5754580049,-0.4005174421,0.\H,0,2.3933202128,-0.3697373738,0.\H,0,-1.3 292665652,1.7666017814,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-418 .0264246\RMSD=9.673e-09\Dipole=-0.5749599,-1.1283389,0.\PG=CS [SG(C7H6 O2)]\\@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 20.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:02:37 2006.