Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15888.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15889. 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) --------------------------------- ----------------- Acetophenone_9324 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.2599 -1.3939 0. C -0.4794 -2.7235 0. C -1.034 -1.3765 0. C -0.3544 -0.1435 0. C 1.0618 -0.0409 0. C -1.0651 1.0907 0. C 1.7296 1.1974 0. C -0.4118 2.3383 0. C 0.9906 2.3911 0. H -0.8166 -3.2685 0.8846 H -0.8166 -3.2685 -0.8846 H 0.6059 -2.7861 0. H 1.6653 -0.8624 0. H -2.0881 1.1147 0. H 2.7516 1.2317 0. H -0.952 3.2073 0. H 1.473 3.2926 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.226 estimate D2E/DX2 ! ! R2 R(2,3) 1.4567 estimate D2E/DX2 ! ! R3 R(2,10) 1.0924 estimate D2E/DX2 ! ! R4 R(2,11) 1.0924 estimate D2E/DX2 ! ! R5 R(2,12) 1.0871 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(4,5) 1.4199 estimate D2E/DX2 ! ! R8 R(4,6) 1.4242 estimate D2E/DX2 ! ! R9 R(5,7) 1.4069 estimate D2E/DX2 ! ! R10 R(5,13) 1.0194 estimate D2E/DX2 ! ! R11 R(6,8) 1.4083 estimate D2E/DX2 ! ! R12 R(6,14) 1.0233 estimate D2E/DX2 ! ! R13 R(7,9) 1.4039 estimate D2E/DX2 ! ! R14 R(7,15) 1.0226 estimate D2E/DX2 ! ! R15 R(8,9) 1.4034 estimate D2E/DX2 ! ! R16 R(8,16) 1.0232 estimate D2E/DX2 ! ! R17 R(9,17) 1.0225 estimate D2E/DX2 ! ! A1 A(3,2,10) 110.1099 estimate D2E/DX2 ! ! A2 A(3,2,11) 110.1099 estimate D2E/DX2 ! ! A3 A(3,2,12) 115.6796 estimate D2E/DX2 ! ! A4 A(10,2,11) 108.1543 estimate D2E/DX2 ! ! A5 A(10,2,12) 106.2273 estimate D2E/DX2 ! ! A6 A(11,2,12) 106.2273 estimate D2E/DX2 ! ! A7 A(1,3,2) 111.5652 estimate D2E/DX2 ! ! A8 A(1,3,4) 119.6757 estimate D2E/DX2 ! ! A9 A(2,3,4) 128.7591 estimate D2E/DX2 ! ! A10 A(3,4,5) 123.0062 estimate D2E/DX2 ! ! A11 A(3,4,6) 121.2025 estimate D2E/DX2 ! ! A12 A(5,4,6) 115.7913 estimate D2E/DX2 ! ! A13 A(4,5,7) 122.4811 estimate D2E/DX2 ! ! A14 A(4,5,13) 122.1585 estimate D2E/DX2 ! ! A15 A(7,5,13) 115.3604 estimate D2E/DX2 ! ! A16 A(4,6,8) 122.4264 estimate D2E/DX2 ! ! A17 A(4,6,14) 121.2789 estimate D2E/DX2 ! ! A18 A(8,6,14) 116.2947 estimate D2E/DX2 ! ! A19 A(5,7,9) 119.9016 estimate D2E/DX2 ! ! A20 A(5,7,15) 120.2597 estimate D2E/DX2 ! ! A21 A(9,7,15) 119.8387 estimate D2E/DX2 ! ! A22 A(6,8,9) 119.7947 estimate D2E/DX2 ! ! A23 A(6,8,16) 120.4949 estimate D2E/DX2 ! ! A24 A(9,8,16) 119.7103 estimate D2E/DX2 ! ! A25 A(7,9,8) 119.6048 estimate D2E/DX2 ! ! A26 A(7,9,17) 120.0874 estimate D2E/DX2 ! ! A27 A(8,9,17) 120.3078 estimate D2E/DX2 ! ! D1 D(10,2,3,1) -59.5852 estimate D2E/DX2 ! ! D2 D(10,2,3,4) 120.4148 estimate D2E/DX2 ! ! D3 D(11,2,3,1) 59.5852 estimate D2E/DX2 ! ! D4 D(11,2,3,4) -120.4148 estimate D2E/DX2 ! ! D5 D(12,2,3,1) 180.0 estimate D2E/DX2 ! ! D6 D(12,2,3,4) 0.0 estimate D2E/DX2 ! ! D7 D(1,3,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(1,3,4,6) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,6) 180.0 estimate D2E/DX2 ! ! D11 D(3,4,5,7) 180.0 estimate D2E/DX2 ! ! D12 D(3,4,5,13) 0.0 estimate D2E/DX2 ! ! D13 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D14 D(6,4,5,13) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,6,14) 0.0 estimate D2E/DX2 ! ! D17 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D18 D(5,4,6,14) 180.0 estimate D2E/DX2 ! ! D19 D(4,5,7,9) 0.0 estimate D2E/DX2 ! ! D20 D(4,5,7,15) 180.0 estimate D2E/DX2 ! ! D21 D(13,5,7,9) 180.0 estimate D2E/DX2 ! ! D22 D(13,5,7,15) 0.0 estimate D2E/DX2 ! ! D23 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D24 D(4,6,8,16) 180.0 estimate D2E/DX2 ! ! D25 D(14,6,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(14,6,8,16) 0.0 estimate D2E/DX2 ! ! D27 D(5,7,9,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,7,9,17) 180.0 estimate D2E/DX2 ! ! D29 D(15,7,9,8) 180.0 estimate D2E/DX2 ! ! D30 D(15,7,9,17) 0.0 estimate D2E/DX2 ! ! D31 D(6,8,9,7) 0.0 estimate D2E/DX2 ! ! D32 D(6,8,9,17) 180.0 estimate D2E/DX2 ! ! D33 D(16,8,9,7) 180.0 estimate D2E/DX2 ! ! D34 D(16,8,9,17) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.222165 0.000000 3 C 1.226023 1.456705 0.000000 4 C 2.279129 2.583026 1.407887 0.000000 5 C 3.586684 3.093807 2.485197 1.419912 0.000000 6 C 2.756952 3.858907 2.467396 1.424199 2.409195 7 C 4.757199 4.500349 3.776565 2.478118 1.406892 8 C 4.164708 5.062251 3.766546 2.482464 2.798587 9 C 4.989186 5.321657 4.277127 2.869359 2.433042 10 H 2.525818 1.092358 2.099868 3.280514 3.837747 11 H 2.525818 1.092358 2.099868 3.280514 3.837747 12 H 3.186068 1.087104 2.162463 2.811674 2.782799 13 H 3.961021 2.839618 2.747821 2.143830 1.019350 14 H 2.514476 4.161694 2.705033 2.142144 3.355187 15 H 5.657642 5.107149 4.597116 3.396824 2.115404 16 H 4.783476 5.949600 4.584533 3.403672 3.821805 17 H 5.991479 6.324976 5.299580 3.891809 3.358766 6 7 8 9 10 6 C 0.000000 7 C 2.796736 0.000000 8 C 1.408299 2.426365 0.000000 9 C 2.432477 1.403938 1.403394 0.000000 10 H 4.454985 5.216312 5.690570 6.006626 0.000000 11 H 4.454985 5.216312 5.690570 6.006626 1.769200 12 H 4.221590 4.138958 5.224480 5.191473 1.743196 13 H 3.357035 2.060803 3.815603 3.322722 3.568145 14 H 1.023281 3.818596 2.075374 3.332805 4.648836 15 H 3.819304 1.022575 3.351367 2.108395 5.810884 16 H 2.119620 3.351220 1.023219 2.107102 6.537342 17 H 3.360106 2.110854 2.112619 1.022454 7.005199 11 12 13 14 15 11 H 0.000000 12 H 1.743196 0.000000 13 H 3.568145 2.196122 0.000000 14 H 4.648836 4.740662 4.242280 0.000000 15 H 5.810884 4.554860 2.359089 4.841114 0.000000 16 H 6.537342 6.192568 4.838669 2.381113 4.197576 17 H 7.005199 6.140233 4.159448 4.174288 2.425310 16 17 16 H 0.000000 17 H 2.426500 0.000000 Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.856598 2.360700 0.000000 2 6 0 -1.364074 2.442145 0.000000 3 6 0 -0.141979 1.649380 0.000000 4 6 0 -0.000000 0.248671 0.000000 5 6 0 -1.106683 -0.640937 0.000000 6 6 0 1.286374 -0.362547 0.000000 7 6 0 -0.951984 -2.039297 0.000000 8 6 0 1.458289 -1.760314 0.000000 9 6 0 0.334644 -2.601108 0.000000 10 1 0 -1.396549 3.082203 0.884600 11 1 0 -1.396549 3.082203 -0.884600 12 1 0 -2.292474 1.876576 0.000000 13 1 0 -2.070223 -0.308271 0.000000 14 1 0 2.141577 0.199354 0.000000 15 1 0 -1.773217 -2.648589 0.000000 16 1 0 2.396762 -2.168045 0.000000 17 1 0 0.450367 -3.616992 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8890657 1.1927373 0.9180235 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.3735839975 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.16D+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') (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) = -384.864975697 A.U. after 15 cycles Convg = 0.5390D-08 -V/T = 2.0079 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') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11494 -10.25887 -10.20271 -10.20151 -10.20008 Alpha occ. eigenvalues -- -10.19708 -10.19586 -10.19483 -10.18009 -1.02644 Alpha occ. eigenvalues -- -0.86013 -0.77895 -0.75729 -0.73522 -0.64741 Alpha occ. eigenvalues -- -0.61884 -0.56513 -0.52152 -0.48183 -0.46248 Alpha occ. eigenvalues -- -0.45587 -0.44684 -0.43459 -0.40514 -0.38735 Alpha occ. eigenvalues -- -0.37707 -0.36646 -0.35233 -0.33739 -0.26012 Alpha occ. eigenvalues -- -0.25497 -0.23691 Alpha virt. eigenvalues -- -0.06237 -0.01216 0.04656 0.10027 0.12420 Alpha virt. eigenvalues -- 0.13930 0.15081 0.16017 0.17418 0.19967 Alpha virt. eigenvalues -- 0.20179 0.22186 0.24086 0.27177 0.28159 Alpha virt. eigenvalues -- 0.29813 0.33924 0.34737 0.41810 0.48052 Alpha virt. eigenvalues -- 0.50184 0.51166 0.53782 0.54118 0.55323 Alpha virt. eigenvalues -- 0.55925 0.58241 0.59038 0.60382 0.61111 Alpha virt. eigenvalues -- 0.61474 0.63179 0.64300 0.64649 0.68749 Alpha virt. eigenvalues -- 0.71466 0.71700 0.76005 0.77023 0.83959 Alpha virt. eigenvalues -- 0.84769 0.86950 0.87645 0.87874 0.88519 Alpha virt. eigenvalues -- 0.92225 0.93525 0.94388 0.95088 0.96893 Alpha virt. eigenvalues -- 1.00528 1.01421 1.04009 1.06673 1.08552 Alpha virt. eigenvalues -- 1.11589 1.14802 1.18829 1.24373 1.27248 Alpha virt. eigenvalues -- 1.28797 1.32284 1.40429 1.41481 1.44336 Alpha virt. eigenvalues -- 1.46551 1.47863 1.48924 1.48956 1.50885 Alpha virt. eigenvalues -- 1.70218 1.74305 1.77182 1.77976 1.80174 Alpha virt. eigenvalues -- 1.85114 1.85371 1.90385 1.94792 1.96187 Alpha virt. eigenvalues -- 1.99889 2.03732 2.04357 2.04742 2.07671 Alpha virt. eigenvalues -- 2.11077 2.13387 2.16343 2.20733 2.25640 Alpha virt. eigenvalues -- 2.26314 2.26734 2.29015 2.30208 2.39540 Alpha virt. eigenvalues -- 2.48836 2.52010 2.59412 2.59921 2.61627 Alpha virt. eigenvalues -- 2.65515 2.67765 2.72978 2.77027 2.78338 Alpha virt. eigenvalues -- 2.89059 2.98596 3.01545 3.24140 3.42760 Alpha virt. eigenvalues -- 3.97173 4.07729 4.11148 4.13586 4.22513 Alpha virt. eigenvalues -- 4.33144 4.35139 4.51855 4.73528 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.473812 2 C -0.530460 3 C 0.389636 4 C 0.092544 5 C -0.181108 6 C -0.150235 7 C -0.122874 8 C -0.120714 9 C -0.114102 10 H 0.188344 11 H 0.188344 12 H 0.140454 13 H 0.133075 14 H 0.154764 15 H 0.133610 16 H 0.137104 17 H 0.135432 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.473812 2 C -0.013319 3 C 0.389636 4 C 0.092544 5 C -0.048033 6 C 0.004529 7 C 0.010736 8 C 0.016389 9 C 0.021330 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1234.4907 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8906 Y= -2.5297 Z= -0.0000 Tot= 3.1582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.055964462 RMS 0.017069924 Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01339 0.01618 0.01815 0.01868 0.01879 Eigenvalues --- 0.01908 0.01961 0.01984 0.02008 0.02017 Eigenvalues --- 0.02027 0.02040 0.07084 0.07654 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23449 Eigenvalues --- 0.25000 0.25000 0.25000 0.34542 0.34542 Eigenvalues --- 0.35149 0.37380 0.39589 0.39959 0.42820 Eigenvalues --- 0.43819 0.43828 0.43930 0.43949 0.44015 Eigenvalues --- 0.44338 0.44385 0.44442 0.44915 0.92763 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=3.988D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.090D-01. Angle between NR and scaled steps= 6.70 degrees. Angle between quadratic step and forces= 11.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04620533 RMS(Int)= 0.00104685 Iteration 2 RMS(Cart)= 0.00220884 RMS(Int)= 0.00004662 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00004659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31685 0.02450 0.00000 0.02363 0.02363 2.34048 R2 2.75277 0.04320 0.00000 0.08948 0.08948 2.84225 R3 2.06426 0.00109 0.00000 0.00239 0.00239 2.06665 R4 2.06426 0.00109 0.00000 0.00239 0.00239 2.06665 R5 2.05433 0.00791 0.00000 0.01718 0.01718 2.07151 R6 2.66052 0.05302 0.00000 0.09598 0.09598 2.75650 R7 2.68324 -0.01011 0.00000 -0.01905 -0.01901 2.66423 R8 2.69135 -0.01462 0.00000 -0.02806 -0.02802 2.66332 R9 2.65864 -0.01096 0.00000 -0.01958 -0.01957 2.63907 R10 1.92629 0.05596 0.00000 0.10112 0.10112 2.02741 R11 2.66130 -0.01514 0.00000 -0.02765 -0.02765 2.63365 R12 1.93372 0.05120 0.00000 0.09357 0.09357 2.02729 R13 2.65306 -0.00640 0.00000 -0.01114 -0.01118 2.64188 R14 1.93239 0.05240 0.00000 0.09555 0.09555 2.02794 R15 2.65203 -0.00280 0.00000 -0.00488 -0.00492 2.64711 R16 1.93360 0.05166 0.00000 0.09438 0.09438 2.02799 R17 1.93216 0.05329 0.00000 0.09716 0.09716 2.02931 A1 1.92178 -0.00352 0.00000 -0.01416 -0.01427 1.90751 A2 1.92178 -0.00352 0.00000 -0.01416 -0.01427 1.90751 A3 2.01899 0.00233 0.00000 0.01088 0.01091 2.02990 A4 1.88765 0.00018 0.00000 -0.00387 -0.00412 1.88353 A5 1.85402 0.00240 0.00000 0.01100 0.01102 1.86504 A6 1.85402 0.00240 0.00000 0.01100 0.01102 1.86504 A7 1.94718 0.03212 0.00000 0.08947 0.08947 2.03665 A8 2.08873 -0.00039 0.00000 -0.00109 -0.00109 2.08764 A9 2.24727 -0.03173 0.00000 -0.08838 -0.08838 2.15889 A10 2.14686 -0.00198 0.00000 -0.00537 -0.00541 2.14146 A11 2.11538 -0.00905 0.00000 -0.02508 -0.02511 2.09027 A12 2.02094 0.01103 0.00000 0.03044 0.03052 2.05146 A13 2.13770 -0.00589 0.00000 -0.01728 -0.01723 2.12047 A14 2.13207 -0.00374 0.00000 -0.01622 -0.01624 2.11582 A15 2.01342 0.00963 0.00000 0.03350 0.03348 2.04690 A16 2.13674 -0.00619 0.00000 -0.01922 -0.01919 2.11755 A17 2.11672 -0.00515 0.00000 -0.02103 -0.02105 2.09567 A18 2.02972 0.01134 0.00000 0.04025 0.04024 2.06996 A19 2.09268 -0.00060 0.00000 -0.00045 -0.00049 2.09219 A20 2.09893 -0.00132 0.00000 -0.00579 -0.00578 2.09315 A21 2.09158 0.00192 0.00000 0.00625 0.00626 2.09784 A22 2.09081 0.00179 0.00000 0.00575 0.00571 2.09652 A23 2.10303 -0.00329 0.00000 -0.01179 -0.01177 2.09126 A24 2.08934 0.00150 0.00000 0.00604 0.00606 2.09540 A25 2.08750 -0.00015 0.00000 0.00076 0.00068 2.08818 A26 2.09592 0.00013 0.00000 -0.00017 -0.00013 2.09579 A27 2.09977 0.00002 0.00000 -0.00059 -0.00055 2.09921 D1 -1.03996 0.00208 0.00000 0.01122 0.01111 -1.02885 D2 2.10163 0.00208 0.00000 0.01122 0.01111 2.11274 D3 1.03996 -0.00208 0.00000 -0.01122 -0.01111 1.02885 D4 -2.10163 -0.00208 0.00000 -0.01122 -0.01111 -2.11274 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.055964 0.002500 NO RMS Force 0.017070 0.001667 NO Maximum Displacement 0.149089 0.010000 NO RMS Displacement 0.046842 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.338726 0.000000 3 C 1.238530 1.504054 0.000000 4 C 2.333913 2.612319 1.458679 0.000000 5 C 3.625448 3.055369 2.517388 1.409850 0.000000 6 C 2.774210 3.883451 2.480962 1.409370 2.410695 7 C 4.782310 4.451904 3.797101 2.448493 1.396535 8 C 4.167572 5.054735 3.768851 2.443578 2.786471 9 C 5.001720 5.289227 4.287798 2.829409 2.418618 10 H 2.641266 1.093623 2.131921 3.314244 3.803009 11 H 2.641266 1.093623 2.131921 3.314244 3.803009 12 H 3.293603 1.096195 2.219252 2.808579 2.704010 13 H 3.998187 2.734979 2.771434 2.169577 1.072859 14 H 2.476407 4.194832 2.692356 2.156970 3.391114 15 H 5.728722 5.073146 4.659232 3.415698 2.144150 16 H 4.806269 5.992441 4.620561 3.410894 3.859627 17 H 6.052791 6.339991 5.361634 3.903275 3.392225 6 7 8 9 10 6 C 0.000000 7 C 2.791675 0.000000 8 C 1.393667 2.419481 0.000000 9 C 2.421556 1.398023 1.400788 0.000000 10 H 4.489362 5.171469 5.693565 5.981353 0.000000 11 H 4.489362 5.171469 5.693565 5.981353 1.768604 12 H 4.207266 4.039921 5.168681 5.105987 1.758695 13 H 3.398336 2.115351 3.858615 3.372062 3.462765 14 H 1.072796 3.864264 2.127112 3.383887 4.688907 15 H 3.864799 1.073139 3.394272 2.148331 5.776311 16 H 2.140445 3.392935 1.073165 2.149369 6.590859 17 H 3.395164 2.147692 2.152254 1.073866 7.026941 11 12 13 14 15 11 H 0.000000 12 H 1.758695 0.000000 13 H 3.462765 2.035628 0.000000 14 H 4.688907 4.750629 4.303038 0.000000 15 H 5.776311 4.459377 2.423768 4.937403 0.000000 16 H 6.590859 6.189677 4.931759 2.440899 4.283933 17 H 7.026941 6.096228 4.253434 4.268757 2.476028 16 17 16 H 0.000000 17 H 2.479715 0.000000 Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.760201 2.431182 0.000000 2 6 0 -1.575302 2.308443 0.000000 3 6 0 -0.214731 1.667333 0.000000 4 6 0 -0.000000 0.224545 0.000000 5 6 0 -1.061413 -0.703399 0.000000 6 6 0 1.313113 -0.287371 0.000000 7 6 0 -0.826880 -2.080100 0.000000 8 6 0 1.555804 -1.659744 0.000000 9 6 0 0.485106 -2.562968 0.000000 10 1 0 -1.675210 2.944085 0.884302 11 1 0 -1.675210 2.944085 -0.884302 12 1 0 -2.433608 1.626568 0.000000 13 1 0 -2.083993 -0.378812 0.000000 14 1 0 2.151191 0.382343 0.000000 15 1 0 -1.653789 -2.764096 0.000000 16 1 0 2.565576 -2.023124 0.000000 17 1 0 0.669260 -3.620926 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7443709 1.2002608 0.9140918 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.7733288151 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.16D+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') (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) = -384.890979269 A.U. after 13 cycles Convg = 0.7596D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019971015 RMS 0.004219238 Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.61D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01339 0.01605 0.01814 0.01871 0.01878 Eigenvalues --- 0.01910 0.01961 0.01984 0.02009 0.02017 Eigenvalues --- 0.02027 0.02040 0.07031 0.07808 0.15791 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16066 0.21991 0.22007 0.23381 Eigenvalues --- 0.24591 0.25000 0.25868 0.34526 0.34542 Eigenvalues --- 0.35118 0.37391 0.39478 0.39942 0.40929 Eigenvalues --- 0.42804 0.43824 0.43877 0.43940 0.44023 Eigenvalues --- 0.44273 0.44392 0.44914 0.46873 0.96075 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.26035 -0.26035 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.01643994 RMS(Int)= 0.00026936 Iteration 2 RMS(Cart)= 0.00040985 RMS(Int)= 0.00007453 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007453 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.34048 -0.01359 0.00615 -0.02454 -0.01839 2.32209 R2 2.84225 0.00891 0.02329 0.00300 0.02629 2.86854 R3 2.06665 0.00083 0.00062 0.00230 0.00292 2.06957 R4 2.06665 0.00083 0.00062 0.00230 0.00292 2.06957 R5 2.07151 -0.00182 0.00447 -0.01179 -0.00732 2.06419 R6 2.75650 0.01997 0.02499 0.02890 0.05389 2.81039 R7 2.66423 -0.00307 -0.00495 -0.00346 -0.00839 2.65584 R8 2.66332 -0.00331 -0.00730 -0.00173 -0.00901 2.65431 R9 2.63907 -0.00157 -0.00510 0.00129 -0.00380 2.63527 R10 2.02741 0.00863 0.02633 -0.00488 0.02145 2.04885 R11 2.63365 -0.00261 -0.00720 0.00053 -0.00668 2.62697 R12 2.02729 0.00865 0.02436 -0.00237 0.02199 2.04928 R13 2.64188 -0.00190 -0.00291 -0.00207 -0.00500 2.63689 R14 2.02794 0.00936 0.02488 -0.00095 0.02392 2.05186 R15 2.64711 -0.00169 -0.00128 -0.00336 -0.00466 2.64245 R16 2.02799 0.00936 0.02457 -0.00056 0.02401 2.05200 R17 2.02931 0.00923 0.02529 -0.00179 0.02351 2.05282 A1 1.90751 -0.00190 -0.00371 -0.01178 -0.01570 1.89182 A2 1.90751 -0.00190 -0.00371 -0.01178 -0.01570 1.89182 A3 2.02990 -0.00167 0.00284 -0.01211 -0.00927 2.02063 A4 1.88353 -0.00027 -0.00107 -0.01202 -0.01354 1.86999 A5 1.86504 0.00299 0.00287 0.02420 0.02707 1.89210 A6 1.86504 0.00299 0.00287 0.02420 0.02707 1.89210 A7 2.03665 0.00538 0.02329 -0.00327 0.02002 2.05667 A8 2.08764 0.00227 -0.00028 0.01180 0.01152 2.09916 A9 2.15889 -0.00765 -0.02301 -0.00853 -0.03154 2.12735 A10 2.14146 0.00327 -0.00141 0.01811 0.01668 2.15814 A11 2.09027 -0.00682 -0.00654 -0.02604 -0.03260 2.05767 A12 2.05146 0.00356 0.00795 0.00794 0.01592 2.06738 A13 2.12047 -0.00261 -0.00449 -0.00819 -0.01265 2.10781 A14 2.11582 -0.00145 -0.00423 -0.00757 -0.01181 2.10401 A15 2.04690 0.00406 0.00872 0.01576 0.02447 2.07136 A16 2.11755 -0.00183 -0.00500 -0.00349 -0.00847 2.10908 A17 2.09567 -0.00393 -0.00548 -0.02405 -0.02954 2.06613 A18 2.06996 0.00576 0.01048 0.02754 0.03801 2.10797 A19 2.09219 0.00051 -0.00013 0.00360 0.00345 2.09565 A20 2.09315 -0.00058 -0.00150 -0.00196 -0.00345 2.08970 A21 2.09784 0.00008 0.00163 -0.00164 -0.00000 2.09784 A22 2.09652 0.00019 0.00149 -0.00086 0.00061 2.09713 A23 2.09126 -0.00041 -0.00306 0.00154 -0.00151 2.08975 A24 2.09540 0.00022 0.00158 -0.00068 0.00091 2.09631 A25 2.08818 0.00018 0.00018 0.00100 0.00114 2.08932 A26 2.09579 0.00008 -0.00003 0.00070 0.00068 2.09648 A27 2.09921 -0.00025 -0.00014 -0.00170 -0.00182 2.09739 D1 -1.02885 0.00127 0.00289 0.01411 0.01681 -1.01204 D2 2.11274 0.00127 0.00289 0.01411 0.01681 2.12956 D3 1.02885 -0.00127 -0.00289 -0.01411 -0.01681 1.01204 D4 -2.11274 -0.00127 -0.00289 -0.01411 -0.01681 -2.12956 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 D31 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019971 0.002500 NO RMS Force 0.004219 0.001667 NO Maximum Displacement 0.092090 0.010000 NO RMS Displacement 0.016575 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357176 0.000000 3 C 1.228799 1.517968 0.000000 4 C 2.358862 2.626998 1.487197 0.000000 5 C 3.647439 3.070202 2.550178 1.405409 0.000000 6 C 2.769683 3.883631 2.477762 1.404601 2.414342 7 C 4.793016 4.464662 3.820467 2.434156 1.394525 8 C 4.159731 5.055409 3.768709 2.430519 2.787169 9 C 5.001101 5.295071 4.298662 2.812696 2.417001 10 H 2.646531 1.095171 2.133715 3.329261 3.823140 11 H 2.646531 1.095171 2.133715 3.329261 3.823140 12 H 3.297594 1.092321 2.222461 2.792542 2.693289 13 H 4.014012 2.733920 2.797246 2.167890 1.084207 14 H 2.417459 4.156348 2.640555 2.144042 3.391342 15 H 5.754320 5.097761 4.697758 3.414293 2.150696 16 H 4.799401 6.001891 4.624405 3.410828 3.873033 17 H 6.062593 6.359143 5.384823 3.899001 3.401908 6 7 8 9 10 6 C 0.000000 7 C 2.788241 0.000000 8 C 1.390134 2.415865 0.000000 9 C 2.416781 1.395380 1.398323 0.000000 10 H 4.486211 5.189925 5.692688 5.989578 0.000000 11 H 4.486211 5.189925 5.692688 5.989578 1.762341 12 H 4.183682 4.032715 5.146579 5.090514 1.774303 13 H 3.405486 2.138093 3.871195 3.390207 3.470772 14 H 1.084431 3.872592 2.156682 3.404736 4.641113 15 H 3.874032 1.085800 3.402351 2.156429 5.809140 16 H 2.146843 3.401363 1.085871 2.158204 6.596467 17 H 3.401175 2.156018 2.159224 1.086305 7.048922 11 12 13 14 15 11 H 0.000000 12 H 1.774303 0.000000 13 H 3.470772 2.012845 0.000000 14 H 4.641113 4.697257 4.296769 0.000000 15 H 5.809140 4.465949 2.453348 4.958357 0.000000 16 H 6.596467 6.178199 4.957065 2.483637 4.302226 17 H 7.048922 6.094998 4.284482 4.304130 2.486628 16 17 16 H 0.000000 17 H 2.489024 0.000000 Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.896256 2.389228 0.000000 2 6 0 -1.460920 2.390574 0.000000 3 6 0 -0.114251 1.690068 0.000000 4 6 0 -0.000000 0.207266 0.000000 5 6 0 -1.106599 -0.659114 0.000000 6 6 0 1.288205 -0.352582 0.000000 7 6 0 -0.929658 -2.042368 0.000000 8 6 0 1.466095 -1.731287 0.000000 9 6 0 0.356859 -2.582700 0.000000 10 1 0 -1.513250 3.038801 0.881171 11 1 0 -1.513250 3.038801 -0.881171 12 1 0 -2.336214 1.737102 0.000000 13 1 0 -2.116120 -0.263674 0.000000 14 1 0 2.141233 0.316997 0.000000 15 1 0 -1.796585 -2.696124 0.000000 16 1 0 2.470164 -2.144762 0.000000 17 1 0 0.495586 -3.660111 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7272699 1.1977253 0.9115644 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.2380216808 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.16D+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') (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) = -384.893503186 A.U. after 13 cycles Convg = 0.5578D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006395299 RMS 0.001150988 Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.29D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01339 0.01604 0.01814 0.01872 0.01880 Eigenvalues --- 0.01912 0.01962 0.01984 0.02009 0.02017 Eigenvalues --- 0.02027 0.02040 0.07097 0.07912 0.15001 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16104 0.21641 0.22025 0.22444 Eigenvalues --- 0.23963 0.25075 0.25748 0.34033 0.34542 Eigenvalues --- 0.34572 0.35869 0.39348 0.39597 0.40119 Eigenvalues --- 0.42858 0.43824 0.43877 0.43940 0.44080 Eigenvalues --- 0.44289 0.44413 0.44914 0.49118 0.95855 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.32215 -0.34721 0.02506 Cosine: 0.983 > 0.840 Length: 1.065 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00472357 RMS(Int)= 0.00003328 Iteration 2 RMS(Cart)= 0.00004068 RMS(Int)= 0.00002050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.32209 -0.00640 -0.00652 -0.00356 -0.01008 2.31202 R2 2.86854 0.00279 0.00623 0.00528 0.01151 2.88006 R3 2.06957 -0.00004 0.00088 -0.00084 0.00004 2.06961 R4 2.06957 -0.00004 0.00088 -0.00084 0.00004 2.06961 R5 2.06419 -0.00076 -0.00279 -0.00052 -0.00331 2.06088 R6 2.81039 0.00573 0.01496 0.00569 0.02065 2.83104 R7 2.65584 -0.00076 -0.00223 -0.00069 -0.00292 2.65292 R8 2.65431 0.00116 -0.00220 0.00534 0.00314 2.65746 R9 2.63527 0.00027 -0.00073 0.00116 0.00042 2.63569 R10 2.04885 0.00036 0.00437 -0.00174 0.00263 2.05149 R11 2.62697 0.00025 -0.00146 0.00180 0.00034 2.62731 R12 2.04928 0.00032 0.00474 -0.00220 0.00254 2.05182 R13 2.63689 0.00032 -0.00133 0.00184 0.00051 2.63739 R14 2.05186 0.00051 0.00531 -0.00207 0.00325 2.05511 R15 2.64245 0.00010 -0.00138 0.00135 -0.00002 2.64242 R16 2.05200 0.00055 0.00537 -0.00201 0.00336 2.05536 R17 2.05282 0.00033 0.00514 -0.00247 0.00267 2.05549 A1 1.89182 -0.00029 -0.00470 0.00100 -0.00376 1.88806 A2 1.89182 -0.00029 -0.00470 0.00100 -0.00376 1.88806 A3 2.02063 -0.00040 -0.00326 0.00032 -0.00295 2.01768 A4 1.86999 -0.00013 -0.00426 0.00004 -0.00434 1.86565 A5 1.89210 0.00056 0.00844 -0.00119 0.00725 1.89935 A6 1.89210 0.00056 0.00844 -0.00119 0.00725 1.89935 A7 2.05667 0.00247 0.00421 0.00955 0.01376 2.07043 A8 2.09916 -0.00054 0.00374 -0.00584 -0.00211 2.09705 A9 2.12735 -0.00193 -0.00795 -0.00371 -0.01166 2.11570 A10 2.15814 0.00056 0.00551 -0.00159 0.00391 2.16205 A11 2.05767 -0.00146 -0.00987 0.00013 -0.00974 2.04792 A12 2.06738 0.00090 0.00436 0.00146 0.00583 2.07321 A13 2.10781 -0.00074 -0.00364 -0.00152 -0.00516 2.10265 A14 2.10401 0.00025 -0.00340 0.00421 0.00081 2.10482 A15 2.07136 0.00049 0.00704 -0.00268 0.00436 2.07572 A16 2.10908 -0.00034 -0.00225 0.00024 -0.00200 2.10708 A17 2.06613 -0.00071 -0.00899 0.00107 -0.00792 2.05821 A18 2.10797 0.00105 0.01124 -0.00132 0.00992 2.11789 A19 2.09565 0.00022 0.00112 0.00016 0.00129 2.09693 A20 2.08970 -0.00008 -0.00097 0.00058 -0.00039 2.08931 A21 2.09784 -0.00014 -0.00016 -0.00074 -0.00090 2.09695 A22 2.09713 -0.00056 0.00005 -0.00313 -0.00308 2.09405 A23 2.08975 0.00046 -0.00019 0.00332 0.00313 2.09288 A24 2.09631 0.00009 0.00014 -0.00019 -0.00005 2.09626 A25 2.08932 0.00053 0.00035 0.00278 0.00313 2.09245 A26 2.09648 -0.00027 0.00022 -0.00176 -0.00153 2.09494 A27 2.09739 -0.00026 -0.00057 -0.00102 -0.00159 2.09580 D1 -1.01204 0.00023 0.00514 -0.00056 0.00453 -1.00751 D2 2.12956 0.00023 0.00514 -0.00056 0.00453 2.13409 D3 1.01204 -0.00023 -0.00514 0.00056 -0.00453 1.00751 D4 -2.12956 -0.00023 -0.00514 0.00056 -0.00453 -2.13409 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006395 0.002500 NO RMS Force 0.001151 0.001667 YES Maximum Displacement 0.020698 0.010000 NO RMS Displacement 0.004722 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.367772 0.000000 3 C 1.223466 1.524060 0.000000 4 C 2.362747 2.633264 1.498122 0.000000 5 C 3.650470 3.073704 2.561216 1.403864 0.000000 6 C 2.765091 3.888862 2.481313 1.406265 2.418624 7 C 4.792171 4.468351 3.829196 2.429427 1.394749 8 C 4.155358 5.061588 3.774425 2.430744 2.792887 9 C 4.996166 5.298048 4.304042 2.807581 2.418324 10 H 2.656018 1.095191 2.136269 3.336054 3.828035 11 H 2.656018 1.095191 2.136269 3.336054 3.828035 12 H 3.301076 1.090569 2.224563 2.787828 2.687707 13 H 4.018957 2.735555 2.808584 2.168141 1.085601 14 H 2.398513 4.150559 2.629140 2.141662 3.392213 15 H 5.756888 5.103887 4.709785 3.411952 2.152078 16 H 4.796883 6.010741 4.631574 3.414443 3.880533 17 H 6.058782 6.363351 5.391595 3.895297 3.403689 6 7 8 9 10 6 C 0.000000 7 C 2.788525 0.000000 8 C 1.390314 2.418277 0.000000 9 C 2.414782 1.395649 1.398310 0.000000 10 H 4.491251 5.195121 5.699029 5.993505 0.000000 11 H 4.491251 5.195121 5.699029 5.993505 1.759546 12 H 4.179830 4.028864 5.144029 5.085350 1.777523 13 H 3.410499 2.142138 3.878347 3.394300 3.474331 14 H 1.085777 3.874040 2.163899 3.408270 4.634185 15 H 3.876040 1.087517 3.405377 2.157550 5.817226 16 H 2.150383 3.404811 1.087647 2.159634 6.605303 17 H 3.400513 2.156495 2.159411 1.087716 7.054227 11 12 13 14 15 11 H 0.000000 12 H 1.777523 0.000000 13 H 3.474331 2.007303 0.000000 14 H 4.634185 4.684253 4.296305 0.000000 15 H 5.817226 4.465783 2.458862 4.961517 0.000000 16 H 6.605303 6.177972 4.965988 2.497584 4.305475 17 H 7.054227 6.091108 4.289101 4.310555 2.486183 16 17 16 H 0.000000 17 H 2.489065 0.000000 Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.946029 2.367956 0.000000 2 6 0 -1.421179 2.419697 0.000000 3 6 0 -0.078320 1.698942 0.000000 4 6 0 -0.000000 0.202869 0.000000 5 6 0 -1.123044 -0.639514 0.000000 6 6 0 1.281264 -0.376738 0.000000 7 6 0 -0.967564 -2.025570 0.000000 8 6 0 1.435912 -1.758425 0.000000 9 6 0 0.309937 -2.587552 0.000000 10 1 0 -1.459465 3.070832 0.879773 11 1 0 -1.459465 3.070832 -0.879773 12 1 0 -2.301546 1.776040 0.000000 13 1 0 -2.125793 -0.223554 0.000000 14 1 0 2.139981 0.287730 0.000000 15 1 0 -1.846169 -2.666465 0.000000 16 1 0 2.433148 -2.192588 0.000000 17 1 0 0.429039 -3.668728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7126432 1.1973054 0.9104279 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9642431757 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.16D+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') (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) = -384.893693007 A.U. after 12 cycles Convg = 0.4186D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001273770 RMS 0.000264636 Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 4.12D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01339 0.01602 0.01814 0.01872 0.01881 Eigenvalues --- 0.01913 0.01962 0.01984 0.02009 0.02017 Eigenvalues --- 0.02027 0.02040 0.07116 0.08060 0.14540 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16019 0.16283 0.21162 0.22017 0.22157 Eigenvalues --- 0.23770 0.25227 0.26006 0.32821 0.34542 Eigenvalues --- 0.34566 0.35557 0.38962 0.39646 0.40089 Eigenvalues --- 0.42869 0.43826 0.43879 0.43941 0.44175 Eigenvalues --- 0.44299 0.44423 0.45017 0.48701 0.91074 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.06134 -0.02721 -0.04942 0.01529 Cosine: 0.995 > 0.500 Length: 1.038 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00140651 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31202 -0.00090 -0.00161 0.00009 -0.00152 2.31050 R2 2.88006 -0.00012 0.00024 0.00036 0.00060 2.88065 R3 2.06961 0.00003 0.00007 0.00002 0.00009 2.06970 R4 2.06961 0.00003 0.00007 0.00002 0.00009 2.06970 R5 2.06088 -0.00010 -0.00072 0.00030 -0.00042 2.06046 R6 2.83104 0.00127 0.00164 0.00281 0.00445 2.83549 R7 2.65292 -0.00016 -0.00017 -0.00046 -0.00063 2.65229 R8 2.65746 -0.00020 0.00031 -0.00073 -0.00042 2.65704 R9 2.63569 0.00034 0.00020 0.00059 0.00078 2.63648 R10 2.05149 -0.00063 -0.00065 -0.00039 -0.00105 2.05044 R11 2.62731 -0.00000 0.00022 -0.00029 -0.00007 2.62724 R12 2.05182 -0.00063 -0.00052 -0.00057 -0.00110 2.05073 R13 2.63739 -0.00034 0.00003 -0.00081 -0.00077 2.63662 R14 2.05511 -0.00063 -0.00045 -0.00060 -0.00104 2.05407 R15 2.64242 0.00014 -0.00009 0.00041 0.00033 2.64275 R16 2.05536 -0.00067 -0.00042 -0.00074 -0.00115 2.05420 R17 2.05549 -0.00060 -0.00052 -0.00049 -0.00101 2.05448 A1 1.88806 0.00012 -0.00055 0.00116 0.00061 1.88868 A2 1.88806 0.00012 -0.00055 0.00116 0.00061 1.88868 A3 2.01768 -0.00033 -0.00066 -0.00186 -0.00252 2.01516 A4 1.86565 0.00002 -0.00067 0.00113 0.00046 1.86611 A5 1.89935 0.00005 0.00120 -0.00068 0.00052 1.89988 A6 1.89935 0.00005 0.00120 -0.00068 0.00052 1.89988 A7 2.07043 -0.00021 0.00016 0.00010 0.00026 2.07069 A8 2.09705 0.00047 0.00028 0.00155 0.00183 2.09889 A9 2.11570 -0.00026 -0.00044 -0.00165 -0.00209 2.11361 A10 2.16205 0.00008 0.00089 -0.00037 0.00053 2.16258 A11 2.04792 -0.00000 -0.00133 0.00074 -0.00059 2.04733 A12 2.07321 -0.00008 0.00043 -0.00037 0.00007 2.07328 A13 2.10265 0.00013 -0.00049 0.00075 0.00027 2.10292 A14 2.10482 0.00014 -0.00011 0.00108 0.00098 2.10580 A15 2.07572 -0.00027 0.00059 -0.00184 -0.00125 2.07447 A16 2.10708 0.00002 -0.00012 -0.00002 -0.00014 2.10695 A17 2.05821 0.00008 -0.00117 0.00124 0.00007 2.05829 A18 2.11789 -0.00011 0.00129 -0.00123 0.00007 2.11795 A19 2.09693 -0.00010 0.00020 -0.00058 -0.00038 2.09656 A20 2.08931 0.00016 -0.00005 0.00097 0.00091 2.09022 A21 2.09695 -0.00006 -0.00015 -0.00038 -0.00054 2.09641 A22 2.09405 0.00006 -0.00026 0.00037 0.00012 2.09416 A23 2.09288 0.00005 0.00032 0.00018 0.00050 2.09338 A24 2.09626 -0.00011 -0.00006 -0.00055 -0.00062 2.09564 A25 2.09245 -0.00003 0.00022 -0.00016 0.00006 2.09251 A26 2.09494 -0.00004 -0.00007 -0.00034 -0.00041 2.09453 A27 2.09580 0.00007 -0.00015 0.00050 0.00034 2.09614 D1 -1.00751 -0.00007 0.00068 -0.00127 -0.00059 -1.00809 D2 2.13409 -0.00007 0.00068 -0.00127 -0.00059 2.13350 D3 1.00751 0.00007 -0.00068 0.00127 0.00059 1.00809 D4 -2.13409 0.00007 -0.00068 0.00127 0.00059 -2.13350 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001274 0.002500 YES RMS Force 0.000265 0.001667 YES Maximum Displacement 0.007279 0.010000 YES RMS Displacement 0.001406 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.2235 -DE/DX = -0.0009 ! ! R2 R(2,3) 1.5241 -DE/DX = -0.0001 ! ! R3 R(2,10) 1.0952 -DE/DX = 0.0 ! ! R4 R(2,11) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0906 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4981 -DE/DX = 0.0013 ! ! R7 R(4,5) 1.4039 -DE/DX = -0.0002 ! ! R8 R(4,6) 1.4063 -DE/DX = -0.0002 ! ! R9 R(5,7) 1.3947 -DE/DX = 0.0003 ! ! R10 R(5,13) 1.0856 -DE/DX = -0.0006 ! ! R11 R(6,8) 1.3903 -DE/DX = 0.0 ! ! R12 R(6,14) 1.0858 -DE/DX = -0.0006 ! ! R13 R(7,9) 1.3956 -DE/DX = -0.0003 ! ! R14 R(7,15) 1.0875 -DE/DX = -0.0006 ! ! R15 R(8,9) 1.3983 -DE/DX = 0.0001 ! ! R16 R(8,16) 1.0876 -DE/DX = -0.0007 ! ! R17 R(9,17) 1.0877 -DE/DX = -0.0006 ! ! A1 A(3,2,10) 108.178 -DE/DX = 0.0001 ! ! A2 A(3,2,11) 108.178 -DE/DX = 0.0001 ! ! A3 A(3,2,12) 115.6047 -DE/DX = -0.0003 ! ! A4 A(10,2,11) 106.8938 -DE/DX = 0.0 ! ! A5 A(10,2,12) 108.825 -DE/DX = 0.0001 ! ! A6 A(11,2,12) 108.825 -DE/DX = 0.0001 ! ! A7 A(1,3,2) 118.6271 -DE/DX = -0.0002 ! ! A8 A(1,3,4) 120.1523 -DE/DX = 0.0005 ! ! A9 A(2,3,4) 121.2206 -DE/DX = -0.0003 ! ! A10 A(3,4,5) 123.8764 -DE/DX = 0.0001 ! ! A11 A(3,4,6) 117.3373 -DE/DX = 0.0 ! ! A12 A(5,4,6) 118.7862 -DE/DX = -0.0001 ! ! A13 A(4,5,7) 120.4728 -DE/DX = 0.0001 ! ! A14 A(4,5,13) 120.5973 -DE/DX = 0.0001 ! ! A15 A(7,5,13) 118.9299 -DE/DX = -0.0003 ! ! A16 A(4,6,8) 120.727 -DE/DX = 0.0 ! ! A17 A(4,6,14) 117.927 -DE/DX = 0.0001 ! ! A18 A(8,6,14) 121.346 -DE/DX = -0.0001 ! ! A19 A(5,7,9) 120.1454 -DE/DX = -0.0001 ! ! A20 A(5,7,15) 119.7084 -DE/DX = 0.0002 ! ! A21 A(9,7,15) 120.1462 -DE/DX = -0.0001 ! ! A22 A(6,8,9) 119.9802 -DE/DX = 0.0001 ! ! A23 A(6,8,16) 119.9131 -DE/DX = 0.0 ! ! A24 A(9,8,16) 120.1067 -DE/DX = -0.0001 ! ! A25 A(7,9,8) 119.8883 -DE/DX = 0.0 ! ! A26 A(7,9,17) 120.0314 -DE/DX = 0.0 ! ! A27 A(8,9,17) 120.0803 -DE/DX = 0.0001 ! ! D1 D(10,2,3,1) -57.7259 -DE/DX = -0.0001 ! ! D2 D(10,2,3,4) 122.2741 -DE/DX = -0.0001 ! ! D3 D(11,2,3,1) 57.7259 -DE/DX = 0.0001 ! ! D4 D(11,2,3,4) -122.2741 -DE/DX = 0.0001 ! ! D5 D(12,2,3,1) 180.0 -DE/DX = 0.0 ! ! D6 D(12,2,3,4) 0.0 -DE/DX = 0.0 ! ! D7 D(1,3,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(1,3,4,6) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D12 D(3,4,5,13) 0.0 -DE/DX = 0.0 ! ! D13 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D14 D(6,4,5,13) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,6,14) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! ! D18 D(5,4,6,14) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,7,9) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,7,15) 180.0 -DE/DX = 0.0 ! ! D21 D(13,5,7,9) 180.0 -DE/DX = 0.0 ! ! D22 D(13,5,7,15) 0.0 -DE/DX = 0.0 ! ! D23 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D24 D(4,6,8,16) 180.0 -DE/DX = 0.0 ! ! D25 D(14,6,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(14,6,8,16) 0.0 -DE/DX = 0.0 ! ! D27 D(5,7,9,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,7,9,17) 180.0 -DE/DX = 0.0 ! ! D29 D(15,7,9,8) 180.0 -DE/DX = 0.0 ! ! D30 D(15,7,9,17) 0.0 -DE/DX = 0.0 ! ! D31 D(6,8,9,7) 0.0 -DE/DX = 0.0 ! ! D32 D(6,8,9,17) 180.0 -DE/DX = 0.0 ! ! D33 D(16,8,9,7) 180.0 -DE/DX = 0.0 ! ! D34 D(16,8,9,17) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.367772 0.000000 3 C 1.223466 1.524060 0.000000 4 C 2.362747 2.633264 1.498122 0.000000 5 C 3.650470 3.073704 2.561216 1.403864 0.000000 6 C 2.765091 3.888862 2.481313 1.406265 2.418624 7 C 4.792171 4.468351 3.829196 2.429427 1.394749 8 C 4.155358 5.061588 3.774425 2.430744 2.792887 9 C 4.996166 5.298048 4.304042 2.807581 2.418324 10 H 2.656018 1.095191 2.136269 3.336054 3.828035 11 H 2.656018 1.095191 2.136269 3.336054 3.828035 12 H 3.301076 1.090569 2.224563 2.787828 2.687707 13 H 4.018957 2.735555 2.808584 2.168141 1.085601 14 H 2.398513 4.150559 2.629140 2.141662 3.392213 15 H 5.756888 5.103887 4.709785 3.411952 2.152078 16 H 4.796883 6.010741 4.631574 3.414443 3.880533 17 H 6.058782 6.363351 5.391595 3.895297 3.403689 6 7 8 9 10 6 C 0.000000 7 C 2.788525 0.000000 8 C 1.390314 2.418277 0.000000 9 C 2.414782 1.395649 1.398310 0.000000 10 H 4.491251 5.195121 5.699029 5.993505 0.000000 11 H 4.491251 5.195121 5.699029 5.993505 1.759546 12 H 4.179830 4.028864 5.144029 5.085350 1.777523 13 H 3.410499 2.142138 3.878347 3.394300 3.474331 14 H 1.085777 3.874040 2.163899 3.408270 4.634185 15 H 3.876040 1.087517 3.405377 2.157550 5.817226 16 H 2.150383 3.404811 1.087647 2.159634 6.605303 17 H 3.400513 2.156495 2.159411 1.087716 7.054227 11 12 13 14 15 11 H 0.000000 12 H 1.777523 0.000000 13 H 3.474331 2.007303 0.000000 14 H 4.634185 4.684253 4.296305 0.000000 15 H 5.817226 4.465783 2.458862 4.961517 0.000000 16 H 6.605303 6.177972 4.965988 2.497584 4.305475 17 H 7.054227 6.091108 4.289101 4.310555 2.486183 16 17 16 H 0.000000 17 H 2.489065 0.000000 Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.946029 2.367956 0.000000 2 6 0 -1.421179 2.419697 0.000000 3 6 0 -0.078320 1.698942 0.000000 4 6 0 0.000000 0.202869 0.000000 5 6 0 -1.123044 -0.639514 0.000000 6 6 0 1.281264 -0.376738 0.000000 7 6 0 -0.967564 -2.025570 0.000000 8 6 0 1.435912 -1.758425 0.000000 9 6 0 0.309937 -2.587552 0.000000 10 1 0 -1.459465 3.070832 0.879773 11 1 0 -1.459465 3.070832 -0.879773 12 1 0 -2.301546 1.776040 0.000000 13 1 0 -2.125793 -0.223554 0.000000 14 1 0 2.139981 0.287730 0.000000 15 1 0 -1.846169 -2.666465 0.000000 16 1 0 2.433148 -2.192588 0.000000 17 1 0 0.429039 -3.668728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7126432 1.1973054 0.9104279 ********************************************************************** 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') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13067 -10.27549 -10.20501 -10.20400 -10.20214 Alpha occ. eigenvalues -- -10.20057 -10.19853 -10.19636 -10.18886 -1.03138 Alpha occ. eigenvalues -- -0.86223 -0.77113 -0.75380 -0.73027 -0.63118 Alpha occ. eigenvalues -- -0.61043 -0.55360 -0.51342 -0.46662 -0.45784 Alpha occ. eigenvalues -- -0.45059 -0.44043 -0.42922 -0.41068 -0.39114 Alpha occ. eigenvalues -- -0.37916 -0.36176 -0.34808 -0.34606 -0.26127 Alpha occ. eigenvalues -- -0.25702 -0.24619 Alpha virt. eigenvalues -- -0.05597 -0.00843 0.04220 0.08335 0.11341 Alpha virt. eigenvalues -- 0.13305 0.15026 0.15564 0.16484 0.18745 Alpha virt. eigenvalues -- 0.18894 0.21933 0.22381 0.26815 0.28114 Alpha virt. eigenvalues -- 0.30013 0.33459 0.34846 0.39117 0.47895 Alpha virt. eigenvalues -- 0.49966 0.52880 0.53704 0.54111 0.55852 Alpha virt. eigenvalues -- 0.56024 0.57782 0.58672 0.59350 0.60522 Alpha virt. eigenvalues -- 0.60856 0.61537 0.63901 0.66855 0.68638 Alpha virt. eigenvalues -- 0.70998 0.71039 0.73261 0.76654 0.81813 Alpha virt. eigenvalues -- 0.82446 0.83233 0.85004 0.85729 0.87443 Alpha virt. eigenvalues -- 0.90135 0.91837 0.93740 0.94235 0.96681 Alpha virt. eigenvalues -- 0.99481 1.00446 1.03031 1.06669 1.08997 Alpha virt. eigenvalues -- 1.12446 1.14962 1.18758 1.24486 1.27069 Alpha virt. eigenvalues -- 1.29624 1.31849 1.38591 1.42232 1.43404 Alpha virt. eigenvalues -- 1.44264 1.46625 1.48292 1.48463 1.50353 Alpha virt. eigenvalues -- 1.68320 1.70935 1.74497 1.75883 1.79803 Alpha virt. eigenvalues -- 1.82586 1.84015 1.88076 1.90105 1.91421 Alpha virt. eigenvalues -- 1.96126 1.99278 2.04737 2.06087 2.06221 Alpha virt. eigenvalues -- 2.13564 2.13601 2.15705 2.21029 2.22189 Alpha virt. eigenvalues -- 2.24794 2.28007 2.29543 2.30119 2.38984 Alpha virt. eigenvalues -- 2.41423 2.50392 2.58189 2.59630 2.60168 Alpha virt. eigenvalues -- 2.64439 2.66911 2.74030 2.74748 2.76069 Alpha virt. eigenvalues -- 2.86847 2.97590 2.98178 3.14782 3.41189 Alpha virt. eigenvalues -- 3.96081 4.07493 4.10280 4.12724 4.20846 Alpha virt. eigenvalues -- 4.32065 4.34184 4.51486 4.71309 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.459683 2 C -0.533626 3 C 0.399467 4 C 0.066271 5 C -0.178770 6 C -0.153348 7 C -0.134063 8 C -0.131361 9 C -0.118914 10 H 0.185722 11 H 0.185722 12 H 0.155645 13 H 0.137446 14 H 0.166347 15 H 0.136295 16 H 0.138710 17 H 0.138139 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.459683 2 C -0.006537 3 C 0.399467 4 C 0.066271 5 C -0.041323 6 C 0.013000 7 C 0.002232 8 C 0.007349 9 C 0.019225 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1245.4400 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9967 Y= -2.1023 Z= 0.0000 Tot= 2.8994 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H8O1\MILO\03-Oct-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Acetophenone_9324\\0,1\O,-2.1260497215 ,-1.4078696346,0.\C,-0.209566115,-2.7983504226,0.\C,-0.9030381464,-1.4 412012199,0.\C,-0.115518486,-0.1667667839,0.\C,1.2873457002,-0.1137811 471,0.\C,-0.8387298467,1.0392786514,0.\C,1.9487897567,1.1141505272,0.\ C,-0.1790907156,2.2631456172,0.\C,1.2186351866,2.3035660532,0.\H,-0.54 88660195,-3.3554127,0.8797728273\H,-0.5488660195,-3.3554127,-0.8797728 273\H,0.8806486572,-2.7705397979,0.\H,1.8747916474,-1.0267086768,0.\H, -1.9229969057,0.9820324722,0.\H,3.035982811,1.1406942171,0.\H,-0.75163 79209,3.187897763,0.\H,1.736377519,3.2601588452,0.\\Version=IA64L-G03R evC.02\State=1-A'\HF=-384.893693\RMSD=4.186e-09\RMSF=4.637e-04\Dipole= 1.1167296,0.2326028,0.\PG=CS [SG(C8H6O1),X(H2)]\\@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 37.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 17:15:57 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15888.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16436. 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 ------------------------------------------------- ----------------- Acetophenone_9324 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-2.1260497215,-1.4078696346,0. C,0,-0.209566115,-2.7983504226,0. C,0,-0.9030381464,-1.4412012199,0. C,0,-0.115518486,-0.1667667839,0. C,0,1.2873457002,-0.1137811471,0. C,0,-0.8387298467,1.0392786514,0. C,0,1.9487897567,1.1141505272,0. C,0,-0.1790907156,2.2631456172,0. C,0,1.2186351866,2.3035660532,0. H,0,-0.5488660195,-3.3554127,0.8797728273 H,0,-0.5488660195,-3.3554127,-0.8797728273 H,0,0.8806486572,-2.7705397979,0. H,0,1.8747916474,-1.0267086768,0. H,0,-1.9229969057,0.9820324722,0. H,0,3.035982811,1.1406942171,0. H,0,-0.7516379209,3.187897763,0. H,0,1.736377519,3.2601588452,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.367772 0.000000 3 C 1.223466 1.524060 0.000000 4 C 2.362747 2.633264 1.498122 0.000000 5 C 3.650470 3.073704 2.561216 1.403864 0.000000 6 C 2.765091 3.888862 2.481313 1.406265 2.418624 7 C 4.792171 4.468351 3.829196 2.429427 1.394749 8 C 4.155358 5.061588 3.774425 2.430744 2.792887 9 C 4.996166 5.298048 4.304042 2.807581 2.418324 10 H 2.656018 1.095191 2.136269 3.336054 3.828035 11 H 2.656018 1.095191 2.136269 3.336054 3.828035 12 H 3.301076 1.090569 2.224563 2.787828 2.687707 13 H 4.018957 2.735555 2.808584 2.168141 1.085601 14 H 2.398513 4.150559 2.629140 2.141662 3.392213 15 H 5.756888 5.103887 4.709785 3.411952 2.152078 16 H 4.796883 6.010741 4.631574 3.414443 3.880533 17 H 6.058782 6.363351 5.391595 3.895297 3.403689 6 7 8 9 10 6 C 0.000000 7 C 2.788525 0.000000 8 C 1.390314 2.418277 0.000000 9 C 2.414782 1.395649 1.398310 0.000000 10 H 4.491251 5.195121 5.699029 5.993505 0.000000 11 H 4.491251 5.195121 5.699029 5.993505 1.759546 12 H 4.179830 4.028864 5.144029 5.085350 1.777523 13 H 3.410499 2.142138 3.878347 3.394300 3.474331 14 H 1.085777 3.874040 2.163899 3.408270 4.634185 15 H 3.876040 1.087517 3.405377 2.157550 5.817226 16 H 2.150383 3.404811 1.087647 2.159634 6.605303 17 H 3.400513 2.156495 2.159411 1.087716 7.054227 11 12 13 14 15 11 H 0.000000 12 H 1.777523 0.000000 13 H 3.474331 2.007303 0.000000 14 H 4.634185 4.684253 4.296305 0.000000 15 H 5.817226 4.465783 2.458862 4.961517 0.000000 16 H 6.605303 6.177972 4.965988 2.497584 4.305475 17 H 7.054227 6.091108 4.289101 4.310555 2.486183 16 17 16 H 0.000000 17 H 2.489065 0.000000 Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.946029 2.367956 0.000000 2 6 0 -1.421179 2.419697 0.000000 3 6 0 -0.078320 1.698942 0.000000 4 6 0 -0.000000 0.202869 0.000000 5 6 0 -1.123044 -0.639514 0.000000 6 6 0 1.281264 -0.376738 0.000000 7 6 0 -0.967564 -2.025570 0.000000 8 6 0 1.435912 -1.758425 0.000000 9 6 0 0.309937 -2.587552 0.000000 10 1 0 -1.459465 3.070832 0.879773 11 1 0 -1.459465 3.070832 -0.879773 12 1 0 -2.301546 1.776040 0.000000 13 1 0 -2.125793 -0.223554 0.000000 14 1 0 2.139981 0.287730 0.000000 15 1 0 -1.846169 -2.666465 0.000000 16 1 0 2.433148 -2.192588 0.000000 17 1 0 0.429039 -3.668728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7126432 1.1973054 0.9104279 121 basis functions, 183 primitive gaussians, 121 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9642431757 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.16D+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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") SCF Done: E(RPBE+HF-PBE) = -382.356693987 A.U. after 12 cycles Convg = 0.5364D-08 -V/T = 2.0088 S**2 = 0.0000 NROrb= 121 NOA= 32 NOB= 32 NVA= 89 NVB= 89 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 = -273.1974 Anisotropy = 1000.9874 XX= -696.0328 YX= -252.2718 ZX= 0.0000 XY= -248.1346 YY= -517.6870 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 394.1275 Eigenvalues: -872.4789 -341.2409 394.1275 2 C Isotropic = 184.4957 Anisotropy = 31.7925 XX= 194.3049 YX= -16.7809 ZX= 0.0000 XY= -19.8689 YY= 176.1975 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 182.9846 Eigenvalues: 164.8117 182.9846 205.6907 3 C Isotropic = 29.1703 Anisotropy = 141.1263 XX= 0.0995 YX= 25.0839 ZX= -0.0000 XY= 25.9105 YY= -35.8431 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 123.2546 Eigenvalues: -49.0659 13.3224 123.2546 4 C Isotropic = 85.3113 Anisotropy = 146.6958 XX= 62.3119 YX= 3.7055 ZX= -0.0000 XY= 0.4709 YY= 10.5136 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 183.1085 Eigenvalues: 10.4295 62.3960 183.1085 5 C Isotropic = 90.8615 Anisotropy = 154.7852 XX= 18.4737 YX= 12.7349 ZX= -0.0000 XY= 29.8917 YY= 60.0592 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 194.0517 Eigenvalues: 9.4907 69.0422 194.0517 6 C Isotropic = 90.5225 Anisotropy = 171.8628 XX= 16.8793 YX= -21.5406 ZX= 0.0000 XY= -32.9223 YY= 49.5905 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 205.0977 Eigenvalues: 1.4692 65.0006 205.0977 7 C Isotropic = 91.7411 Anisotropy = 157.7490 XX= 27.8982 YX= -36.9584 ZX= -0.0000 XY= -36.8204 YY= 50.4179 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 196.9070 Eigenvalues: 0.5885 77.7277 196.9070 8 C Isotropic = 91.2473 Anisotropy = 159.1635 XX= 11.7993 YX= 26.5682 ZX= 0.0000 XY= 27.0887 YY= 64.5862 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 197.3563 Eigenvalues: 0.5579 75.8276 197.3563 9 C Isotropic = 87.5649 Anisotropy = 165.7538 XX= 69.9593 YX= 6.6364 ZX= -0.0000 XY= 8.9100 YY= -5.3321 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 198.0674 Eigenvalues: -6.1263 70.7535 198.0674 10 H Isotropic = 29.6714 Anisotropy = 9.4162 XX= 27.5905 YX= -1.7296 ZX= -1.5268 XY= -0.9595 YY= 30.6441 ZY= 4.0458 XZ= -1.4924 YZ= 5.4518 ZZ= 30.7796 Eigenvalues: 25.9539 27.1114 35.9489 11 H Isotropic = 29.6714 Anisotropy = 9.4162 XX= 27.5905 YX= -1.7296 ZX= 1.5268 XY= -0.9595 YY= 30.6441 ZY= -4.0458 XZ= 1.4924 YZ= -5.4518 ZZ= 30.7796 Eigenvalues: 25.9539 27.1114 35.9489 12 H Isotropic = 28.7715 Anisotropy = 6.7566 XX= 32.4635 YX= 2.6481 ZX= 0.0000 XY= -0.0010 YY= 31.1197 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 22.7314 Eigenvalues: 22.7314 30.3073 33.2759 13 H Isotropic = 24.1302 Anisotropy = 6.0114 XX= 24.2045 YX= -0.2088 ZX= 0.0000 XY= 1.0274 YY= 28.0952 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.0909 Eigenvalues: 20.0909 24.1619 28.1378 14 H Isotropic = 23.4862 Anisotropy = 5.0095 XX= 25.8629 YX= -1.1080 ZX= -0.0000 XY= -0.4892 YY= 26.1636 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.4321 Eigenvalues: 18.4321 25.2006 26.8259 15 H Isotropic = 24.4834 Anisotropy = 3.1624 XX= 25.7249 YX= -0.3624 ZX= 0.0000 XY= -0.2388 YY= 26.4875 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2379 Eigenvalues: 21.2379 25.6206 26.5917 16 H Isotropic = 24.4131 Anisotropy = 3.0863 XX= 25.7878 YX= 0.1617 ZX= -0.0000 XY= 0.1125 YY= 26.4431 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.0083 Eigenvalues: 21.0083 25.7603 26.4706 17 H Isotropic = 24.4471 Anisotropy = 2.9712 XX= 26.4274 YX= -0.1730 ZX= 0.0000 XY= 0.1245 YY= 25.3599 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.5541 Eigenvalues: 21.5541 25.3593 26.4279 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') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.10850 -10.27010 -10.20019 -10.19893 -10.19796 Alpha occ. eigenvalues -- -10.19469 -10.19306 -10.19143 -10.18054 -1.08488 Alpha occ. eigenvalues -- -0.89976 -0.80175 -0.78413 -0.75758 -0.65874 Alpha occ. eigenvalues -- -0.63535 -0.57811 -0.53214 -0.49376 -0.47720 Alpha occ. eigenvalues -- -0.46786 -0.45911 -0.44836 -0.42528 -0.40383 Alpha occ. eigenvalues -- -0.39878 -0.37792 -0.36209 -0.36179 -0.27649 Alpha occ. eigenvalues -- -0.27211 -0.25722 Alpha virt. eigenvalues -- -0.04971 -0.00204 0.05166 0.10925 0.14285 Alpha virt. eigenvalues -- 0.16577 0.17035 0.18275 0.19614 0.21298 Alpha virt. eigenvalues -- 0.22101 0.24069 0.25404 0.28949 0.30858 Alpha virt. eigenvalues -- 0.32657 0.36651 0.42306 0.43335 0.56541 Alpha virt. eigenvalues -- 0.59892 0.67405 0.68334 0.69830 0.71968 Alpha virt. eigenvalues -- 0.72383 0.74885 0.77414 0.77640 0.79876 Alpha virt. eigenvalues -- 0.80481 0.82643 0.83072 0.85960 0.86982 Alpha virt. eigenvalues -- 0.88776 0.89752 0.94583 0.95346 0.97184 Alpha virt. eigenvalues -- 1.02097 1.04827 1.06541 1.09372 1.12007 Alpha virt. eigenvalues -- 1.13039 1.17173 1.24635 1.29788 1.31870 Alpha virt. eigenvalues -- 1.36050 1.45278 1.46435 1.52066 1.52622 Alpha virt. eigenvalues -- 1.54617 1.56969 1.64602 1.71220 1.76293 Alpha virt. eigenvalues -- 1.83182 1.90516 1.95622 1.99543 2.03013 Alpha virt. eigenvalues -- 2.04006 2.05066 2.10244 2.11982 2.13449 Alpha virt. eigenvalues -- 2.27497 2.31313 2.33350 2.36941 2.39615 Alpha virt. eigenvalues -- 2.41602 2.48936 2.51939 2.60046 2.61039 Alpha virt. eigenvalues -- 2.64417 2.64458 2.72515 2.76251 2.78304 Alpha virt. eigenvalues -- 2.87834 2.91463 3.03675 3.41968 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.471707 2 C -0.460348 3 C 0.408850 4 C -0.151971 5 C -0.133186 6 C -0.089101 7 C -0.142853 8 C -0.144841 9 C -0.138334 10 H 0.195322 11 H 0.195322 12 H 0.142720 13 H 0.147906 14 H 0.175385 15 H 0.154108 16 H 0.156280 17 H 0.156448 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.471707 2 C 0.073016 3 C 0.408850 4 C -0.151971 5 C 0.014720 6 C 0.086284 7 C 0.011255 8 C 0.011440 9 C 0.018114 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1245.5521 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9602 Y= -1.8505 Z= 0.0000 Tot= 2.6956 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H8O1\MILO\03-Oct-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Acetophenone_9324\\0,1\ O,0,-2.1260497215,-1.4078696346,0.\C,0,-0.209566115,-2.7983504226,0.\C ,0,-0.9030381464,-1.4412012199,0.\C,0,-0.115518486,-0.1667667839,0.\C, 0,1.2873457002,-0.1137811471,0.\C,0,-0.8387298467,1.0392786514,0.\C,0, 1.9487897567,1.1141505272,0.\C,0,-0.1790907156,2.2631456172,0.\C,0,1.2 186351866,2.3035660532,0.\H,0,-0.5488660195,-3.3554127,0.8797728273\H, 0,-0.5488660195,-3.3554127,-0.8797728273\H,0,0.8806486572,-2.770539797 9,0.\H,0,1.8747916474,-1.0267086768,0.\H,0,-1.9229969057,0.9820324722, 0.\H,0,3.035982811,1.1406942171,0.\H,0,-0.7516379209,3.187897763,0.\H, 0,1.736377519,3.2601588452,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF= -382.356694\RMSD=5.364e-09\Dipole=1.0485114,0.1593299,0.\PG=CS [SG(C8H 6O1),X(H2)]\\@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 26.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 17:16:24 2006.