Entering Gaussian System, Link 0=g03 Input=b0013.gjf Output=b0013.log Initial command: l1.exe .\gxx.inp b0013.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------- 2-Cyclohexene-1-one ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.03717 -0.11893 1.13689 O -0.0478 -0.12551 2.35896 C 1.26298 -0.13684 0.33731 H 2.0536 0.29487 0.95864 H 1.52751 -1.19341 0.17373 C 1.12575 0.57909 -1.01345 H 0.95006 1.64847 -0.83676 C -0.04838 0.01322 -1.82562 H 2.05787 0.5012 -1.58482 H 0.20999 -0.9803 -2.22794 H -0.24949 0.64121 -2.70307 C -1.29717 -0.1108 -0.99364 C -1.29115 -0.14474 0.34999 H -2.21054 -0.21593 0.92561 H -2.24566 -0.17807 -1.5259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037173 -0.118926 1.136891 2 8 0 -0.047803 -0.125511 2.358957 3 6 0 1.262977 -0.136840 0.337305 4 1 0 2.053596 0.294867 0.958640 5 1 0 1.527506 -1.193410 0.173734 6 6 0 1.125751 0.579093 -1.013452 7 1 0 0.950061 1.648466 -0.836761 8 6 0 -0.048382 0.013222 -1.825616 9 1 0 2.057867 0.501203 -1.584815 10 1 0 0.209987 -0.980302 -2.227936 11 1 0 -0.249494 0.641210 -2.703065 12 6 0 -1.297169 -0.110803 -0.993640 13 6 0 -1.291153 -0.144737 0.349986 14 1 0 -2.210540 -0.215926 0.925612 15 1 0 -2.245658 -0.178075 -1.525904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.222129 0.000000 3 C 1.526450 2.409429 0.000000 4 H 2.138764 2.559977 1.094306 0.000000 5 H 2.128476 2.897794 1.101396 1.762900 0.000000 6 C 2.542362 3.639621 1.534906 2.197914 2.170849 7 H 2.827297 3.788844 2.159552 2.504693 3.070961 8 C 2.965475 4.186872 2.533853 3.499959 2.817230 9 H 3.490192 4.514416 2.175659 2.551814 2.499098 10 H 3.482114 4.672976 2.898392 3.896051 2.747597 11 H 3.920224 5.123730 3.483788 4.339615 3.847016 12 C 2.475242 3.577854 2.885557 3.899178 3.242467 13 C 1.480659 2.362679 2.554173 3.427981 3.012577 14 H 2.185765 2.596167 3.523872 4.294747 3.936214 15 H 3.459969 4.463796 3.972879 4.988007 4.261038 6 7 8 9 10 6 C 0.000000 7 H 1.098019 0.000000 8 C 1.535711 2.156095 0.000000 9 H 1.096066 1.761542 2.175406 0.000000 10 H 2.178373 3.064881 1.102590 2.454205 0.000000 11 H 2.179438 2.436511 1.097602 2.567878 1.751049 12 C 2.519304 2.858265 1.505668 3.461258 2.133315 13 C 2.867808 3.105959 2.510514 3.921304 3.097946 14 H 3.939906 4.070787 3.506664 5.003580 4.048219 15 H 3.493180 3.744834 2.225858 4.357202 2.677052 11 12 13 14 15 11 H 0.000000 12 C 2.141327 0.000000 13 C 3.320224 1.344069 0.000000 14 H 4.212799 2.128103 1.087053 0.000000 15 H 2.457968 1.089707 2.105032 2.452060 0.000000 Stoichiometry C6H8O Framework group C1[X(C6H8O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143343 0.022287 0.017789 2 8 0 2.361451 0.001738 -0.079118 3 6 0 0.328615 -1.243682 0.269955 4 1 0 0.898359 -2.098760 -0.106528 5 1 0 0.252689 -1.367279 1.361757 6 6 0 -1.076564 -1.163413 -0.342388 7 1 0 -0.990021 -1.129874 -1.436477 8 6 0 -1.819020 0.093984 0.133133 9 1 0 -1.653185 -2.062797 -0.097485 10 1 0 -2.138117 -0.025287 1.181778 11 1 0 -2.744157 0.236422 -0.440071 12 6 0 -0.960576 1.326238 0.025140 13 6 0 0.380730 1.289487 -0.052745 14 1 0 0.974249 2.195106 -0.149054 15 1 0 -1.470594 2.289157 0.013716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7562009 2.5229860 1.7420608 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.160605884027 0.042116194873 0.033616559536 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.160605884027 0.042116194873 0.033616559536 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.160605884027 0.042116194873 0.033616559536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.160605884027 0.042116194873 0.033616559536 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 4.462496380609 0.003284256101 -0.149511304978 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 4.462496380609 0.003284256101 -0.149511304978 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 4.462496380609 0.003284256101 -0.149511304978 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 4.462496380609 0.003284256101 -0.149511304978 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.620992293864 -2.350219097020 0.510141866012 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.620992293864 -2.350219097020 0.510141866012 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.620992293864 -2.350219097020 0.510141866012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.620992293864 -2.350219097020 0.510141866012 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 1.697652566392 -3.966081682331 -0.201308234817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 1.697652566392 -3.966081682331 -0.201308234817 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.477513153709 -2.583782997130 2.573348412807 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.477513153709 -2.583782997130 2.573348412807 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -2.034411833757 -2.198531929308 -0.647019090947 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 -2.034411833757 -2.198531929308 -0.647019090947 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 -2.034411833757 -2.198531929308 -0.647019090947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -2.034411833757 -2.198531929308 -0.647019090947 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.870869334247 -2.135153124135 -2.714547695118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.870869334247 -2.135153124135 -2.714547695118 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -3.437449613517 0.177604904368 0.251584890374 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 24 SP 3 bf 68 - 71 -3.437449613517 0.177604904368 0.251584890374 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 25 SP 1 bf 72 - 75 -3.437449613517 0.177604904368 0.251584890374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -3.437449613517 0.177604904368 0.251584890374 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.124067633629 -3.898121906153 -0.184219742432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.124067633629 -3.898121906153 -0.184219742432 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -4.040455700840 -0.047785441750 2.233237430928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -4.040455700840 -0.047785441750 2.233237430928 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.185706138935 0.446773717714 -0.831613911164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.185706138935 0.446773717714 -0.831613911164 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.815226401233 2.506226894230 0.047507767806 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -1.815226401233 2.506226894230 0.047507767806 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -1.815226401233 2.506226894230 0.047507767806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.815226401233 2.506226894230 0.047507767806 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 0.719475984958 2.436777879900 -0.099674447083 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 0.719475984958 2.436777879900 -0.099674447083 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 0.719475984958 2.436777879900 -0.099674447083 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 0.719475984958 2.436777879900 -0.099674447083 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 1.841063841879 4.148148440508 -0.281670818680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 1.841063841879 4.148148440508 -0.281670818680 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.779019685261 4.325879862202 0.025919724113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.779019685261 4.325879862202 0.025919724113 0.1612777588D+00 0.1000000000D+01 There are 121 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.9910151354 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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) = -308.666132249 A.U. after 15 cycles Convg = 0.5257D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 121 NOA= 26 NOB= 26 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 23 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.65D-15 Conv= 1.00D-12. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 61.47 Bohr**3. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12654 -10.26592 -10.21563 -10.20486 -10.19794 Alpha occ. eigenvalues -- -10.19285 -10.19093 -1.02473 -0.84057 -0.75963 Alpha occ. eigenvalues -- -0.72752 -0.62318 -0.59593 -0.51617 -0.48923 Alpha occ. eigenvalues -- -0.45505 -0.44400 -0.42778 -0.41215 -0.40452 Alpha occ. eigenvalues -- -0.38387 -0.35237 -0.34037 -0.33686 -0.26924 Alpha occ. eigenvalues -- -0.23633 Alpha virt. eigenvalues -- -0.04826 0.05845 0.08705 0.12493 0.13042 Alpha virt. eigenvalues -- 0.14044 0.15853 0.16623 0.17812 0.18726 Alpha virt. eigenvalues -- 0.20800 0.22023 0.24214 0.28120 0.32263 Alpha virt. eigenvalues -- 0.37301 0.41676 0.50208 0.51172 0.53470 Alpha virt. eigenvalues -- 0.55878 0.56455 0.58434 0.61093 0.62413 Alpha virt. eigenvalues -- 0.64180 0.66084 0.67532 0.68730 0.74218 Alpha virt. eigenvalues -- 0.74636 0.78181 0.82945 0.83751 0.84180 Alpha virt. eigenvalues -- 0.86464 0.87669 0.90202 0.91069 0.91808 Alpha virt. eigenvalues -- 0.94068 0.95030 0.95615 1.03912 1.06634 Alpha virt. eigenvalues -- 1.10411 1.14407 1.17667 1.19764 1.36714 Alpha virt. eigenvalues -- 1.38224 1.41398 1.47036 1.52268 1.56249 Alpha virt. eigenvalues -- 1.63328 1.66856 1.70068 1.76297 1.78652 Alpha virt. eigenvalues -- 1.80049 1.85430 1.88649 1.89220 1.94105 Alpha virt. eigenvalues -- 1.94197 1.96597 1.98897 2.01416 2.08405 Alpha virt. eigenvalues -- 2.13776 2.15343 2.19642 2.28840 2.30603 Alpha virt. eigenvalues -- 2.37121 2.41377 2.45029 2.49179 2.53005 Alpha virt. eigenvalues -- 2.57349 2.61298 2.63293 2.67403 2.75724 Alpha virt. eigenvalues -- 2.96707 3.05819 3.10121 3.96746 4.09572 Alpha virt. eigenvalues -- 4.18140 4.25050 4.39331 4.49285 4.62586 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.12654 -10.26592 -10.21563 -10.20486 -10.19794 1 1 C 1S -0.00004 0.99298 -0.00004 0.00002 -0.00003 2 2S 0.00032 0.04913 -0.00005 0.00003 -0.00019 3 2PX 0.00003 0.00066 0.00001 -0.00001 0.00005 4 2PY 0.00003 0.00000 -0.00005 0.00000 0.00006 5 2PZ 0.00000 -0.00005 -0.00001 -0.00002 0.00003 6 3S -0.00274 -0.01111 -0.00158 0.00017 -0.00040 7 3PX -0.00530 0.00820 0.00029 0.00034 -0.00047 8 3PY -0.00019 0.00001 -0.00062 0.00107 -0.00046 9 3PZ 0.00049 -0.00074 0.00011 -0.00017 -0.00001 10 4XX -0.00099 -0.00806 0.00001 -0.00005 -0.00005 11 4YY -0.00007 -0.00919 0.00001 0.00004 -0.00007 12 4ZZ -0.00011 -0.00937 -0.00001 -0.00001 -0.00009 13 4XY 0.00001 -0.00005 -0.00003 -0.00002 0.00004 14 4XZ 0.00008 -0.00012 0.00000 0.00001 0.00006 15 4YZ -0.00002 -0.00001 0.00000 0.00001 -0.00002 16 2 O 1S 0.99268 0.00001 -0.00003 0.00000 -0.00004 17 2S 0.02536 0.00102 -0.00013 0.00001 -0.00017 18 2PX -0.00112 0.00005 0.00001 0.00000 0.00000 19 2PY 0.00002 -0.00001 -0.00002 0.00002 -0.00001 20 2PZ 0.00009 0.00000 0.00001 0.00000 -0.00004 21 3S 0.01599 -0.00706 0.00068 -0.00015 0.00094 22 3PX -0.00218 0.00297 -0.00026 -0.00002 -0.00027 23 3PY 0.00006 -0.00004 0.00022 -0.00020 0.00006 24 3PZ 0.00016 -0.00023 -0.00003 0.00002 0.00013 25 4XX -0.00773 -0.00008 -0.00005 0.00003 -0.00007 26 4YY -0.00835 0.00069 -0.00009 -0.00001 -0.00011 27 4ZZ -0.00834 0.00081 -0.00010 -0.00002 -0.00012 28 4XY -0.00002 0.00002 -0.00005 0.00003 -0.00001 29 4XZ -0.00006 0.00008 0.00001 -0.00001 -0.00001 30 4YZ 0.00000 0.00002 0.00000 0.00000 -0.00001 31 3 C 1S 0.00002 0.00135 -0.00004 -0.00027 0.01488 32 2S 0.00014 -0.00014 -0.00004 -0.00041 0.00054 33 2PX -0.00005 0.00000 0.00001 0.00018 0.00004 34 2PY -0.00004 -0.00011 -0.00001 -0.00010 0.00004 35 2PZ 0.00004 0.00004 -0.00001 -0.00005 0.00006 36 3S -0.00144 0.00490 0.00025 0.00167 0.00430 37 3PX 0.00056 -0.00019 -0.00017 -0.00043 -0.00207 38 3PY -0.00087 0.00267 -0.00001 0.00090 -0.00009 39 3PZ -0.00022 -0.00015 0.00005 0.00030 -0.00092 40 4XX 0.00002 -0.00038 0.00001 -0.00008 -0.00048 41 4YY -0.00003 -0.00025 0.00000 -0.00008 -0.00026 42 4ZZ 0.00003 -0.00011 -0.00001 -0.00013 -0.00026 43 4XY 0.00000 -0.00019 0.00003 -0.00003 -0.00001 44 4XZ -0.00001 0.00008 0.00000 0.00001 -0.00015 45 4YZ 0.00001 0.00004 0.00000 0.00002 -0.00001 46 4 H 1S 0.00001 -0.00002 0.00000 -0.00001 -0.00015 47 2S -0.00030 0.00042 -0.00001 0.00056 -0.00018 48 5 H 1S 0.00006 -0.00027 -0.00002 -0.00015 -0.00017 49 2S 0.00024 0.00023 -0.00008 -0.00033 0.00013 50 6 C 1S 0.00002 -0.00008 0.00000 0.01491 0.99283 51 2S 0.00009 -0.00025 -0.00007 0.00054 0.05018 52 2PX 0.00006 -0.00022 0.00000 -0.00001 0.00009 53 2PY 0.00004 -0.00012 -0.00014 -0.00002 0.00015 54 2PZ -0.00001 0.00005 0.00004 -0.00004 0.00006 55 3S 0.00006 -0.00031 -0.00077 0.00419 -0.01986 56 3PX -0.00017 0.00065 0.00014 -0.00121 -0.00062 57 3PY -0.00035 0.00080 0.00024 0.00185 -0.00133 58 3PZ 0.00042 -0.00081 -0.00041 0.00053 -0.00072 59 4XX 0.00001 -0.00002 0.00000 -0.00037 -0.00896 60 4YY 0.00002 -0.00004 0.00003 -0.00041 -0.00890 61 4ZZ 0.00006 -0.00009 -0.00002 -0.00025 -0.00886 62 4XY -0.00003 0.00005 0.00002 0.00011 0.00009 63 4XZ 0.00002 0.00000 -0.00003 0.00004 -0.00005 64 4YZ 0.00000 -0.00002 0.00000 -0.00010 -0.00007 65 7 H 1S 0.00004 -0.00018 -0.00009 -0.00019 0.00011 66 2S 0.00024 -0.00028 -0.00004 0.00009 0.00290 67 8 C 1S 0.00000 -0.00001 0.01157 0.99288 -0.01514 68 2S -0.00001 0.00004 0.00037 0.05037 -0.00105 69 2PX 0.00002 -0.00001 -0.00016 0.00014 -0.00001 70 2PY -0.00001 0.00002 -0.00015 0.00009 0.00007 71 2PZ 0.00000 0.00000 0.00007 0.00005 0.00005 72 3S 0.00014 0.00001 0.00393 -0.02109 0.00551 73 3PX 0.00010 -0.00026 0.00184 -0.00199 0.00126 74 3PY 0.00008 -0.00018 0.00116 -0.00055 -0.00195 75 3PZ -0.00013 0.00019 -0.00035 0.00023 -0.00078 76 4XX 0.00003 -0.00006 -0.00028 -0.00894 -0.00004 77 4YY -0.00002 0.00005 -0.00052 -0.00896 -0.00022 78 4ZZ 0.00002 -0.00001 -0.00017 -0.00882 0.00000 79 4XY -0.00001 0.00002 -0.00015 -0.00001 0.00011 80 4XZ 0.00000 0.00002 0.00000 0.00007 0.00004 81 4YZ 0.00001 -0.00001 0.00003 -0.00004 -0.00011 82 9 H 1S -0.00004 0.00010 0.00006 -0.00013 0.00002 83 2S -0.00027 0.00079 0.00041 -0.00009 0.00260 84 10 H 1S -0.00001 0.00002 -0.00022 0.00014 -0.00021 85 2S 0.00008 -0.00019 0.00058 0.00291 0.00003 86 11 H 1S -0.00001 0.00001 -0.00010 0.00007 -0.00016 87 2S 0.00000 -0.00009 0.00028 0.00258 -0.00023 88 12 C 1S 0.00002 -0.00001 0.99259 -0.01181 0.00016 89 2S 0.00008 -0.00013 0.04942 -0.00089 -0.00009 90 2PX 0.00010 -0.00016 0.00002 0.00007 0.00002 91 2PY -0.00003 0.00005 -0.00019 0.00017 0.00009 92 2PZ 0.00000 0.00000 0.00001 0.00000 0.00002 93 3S 0.00072 -0.00232 -0.01592 0.00567 -0.00077 94 3PX 0.00026 -0.00090 -0.00153 -0.00156 -0.00034 95 3PY 0.00015 0.00025 0.00243 -0.00339 0.00012 96 3PZ -0.00001 0.00003 0.00000 0.00019 -0.00002 97 4XX 0.00005 0.00005 -0.00906 -0.00016 -0.00002 98 4YY 0.00000 0.00005 -0.00933 -0.00018 0.00006 99 4ZZ 0.00006 -0.00009 -0.00951 -0.00007 -0.00005 100 4XY 0.00002 0.00002 -0.00001 -0.00020 -0.00001 101 4XZ 0.00000 -0.00001 -0.00003 0.00002 -0.00004 102 4YZ 0.00001 -0.00003 -0.00002 0.00001 0.00006 103 13 C 1S 0.00001 0.00184 0.01742 -0.00050 -0.00037 104 2S 0.00012 -0.00031 0.00018 -0.00006 -0.00017 105 2PX -0.00005 -0.00002 0.00039 0.00010 0.00003 106 2PY -0.00001 0.00027 0.00005 -0.00002 0.00010 107 2PZ 0.00001 -0.00003 -0.00003 -0.00002 0.00005 108 3S -0.00119 0.00680 0.00668 -0.00080 0.00097 109 3PX 0.00127 -0.00183 -0.00249 -0.00060 -0.00025 110 3PY 0.00108 -0.00363 -0.00156 0.00113 -0.00052 111 3PZ -0.00021 0.00050 0.00024 0.00003 -0.00007 112 4XX -0.00008 -0.00035 -0.00049 0.00007 0.00001 113 4YY -0.00003 -0.00039 -0.00041 0.00005 -0.00003 114 4ZZ 0.00002 -0.00025 -0.00036 -0.00003 -0.00010 115 4XY 0.00001 0.00024 0.00004 -0.00002 -0.00004 116 4XZ 0.00001 -0.00001 0.00001 -0.00002 0.00001 117 4YZ 0.00001 -0.00001 0.00000 -0.00001 0.00003 118 14 H 1S -0.00006 0.00008 -0.00001 -0.00004 0.00001 119 2S -0.00062 0.00110 0.00048 -0.00004 0.00022 120 15 H 1S -0.00001 0.00001 -0.00041 -0.00006 -0.00002 121 2S -0.00012 0.00013 0.00140 0.00037 0.00014 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19285 -10.19093 -1.02473 -0.84057 -0.75963 1 1 C 1S -0.00217 -0.00161 -0.12107 -0.03769 -0.00033 2 2S -0.00045 -0.00040 0.23243 0.07307 -0.00035 3 2PX 0.00013 0.00002 0.17536 -0.10500 0.00073 4 2PY -0.00023 0.00018 -0.00051 0.00701 0.10592 5 2PZ 0.00001 -0.00002 -0.01350 0.00720 -0.01052 6 3S 0.00584 0.00481 0.07441 0.05278 0.00220 7 3PX -0.00192 -0.00270 -0.06238 -0.02528 -0.01413 8 3PY 0.00212 -0.00443 -0.00655 0.00188 0.01151 9 3PZ -0.00011 0.00069 0.00588 0.00180 0.00024 10 4XX -0.00023 -0.00021 0.02066 -0.00448 -0.00012 11 4YY -0.00046 -0.00036 -0.01899 0.00732 0.00025 12 4ZZ -0.00017 -0.00017 -0.01968 -0.00292 -0.00068 13 4XY 0.00013 -0.00014 -0.00058 -0.00075 -0.00999 14 4XZ -0.00001 0.00000 -0.00372 0.00032 0.00090 15 4YZ 0.00003 0.00005 -0.00018 -0.00131 0.00086 16 2 O 1S 0.00001 -0.00006 -0.19315 0.03823 -0.00100 17 2S -0.00002 -0.00028 0.41448 -0.08698 0.00010 18 2PX -0.00002 0.00003 -0.15952 0.01346 0.00020 19 2PY 0.00003 -0.00003 0.00297 0.00048 0.02421 20 2PZ 0.00000 0.00000 0.01288 -0.00122 -0.00242 21 3S -0.00012 0.00135 0.42426 -0.07796 0.01330 22 3PX 0.00013 -0.00033 -0.06381 -0.00042 -0.00275 23 3PY -0.00031 0.00069 0.00224 -0.00033 0.00945 24 3PZ 0.00002 -0.00003 0.00512 -0.00017 -0.00052 25 4XX 0.00005 -0.00007 0.00909 0.00031 -0.00066 26 4YY 0.00007 -0.00012 -0.01295 0.00068 -0.00076 27 4ZZ -0.00003 -0.00024 -0.00832 0.00000 -0.00076 28 4XY 0.00002 -0.00010 -0.00056 -0.00004 -0.00300 29 4XZ -0.00001 -0.00002 -0.00164 0.00004 0.00024 30 4YZ -0.00001 -0.00002 0.00063 -0.00006 0.00022 31 3 C 1S -0.00111 0.99294 -0.01952 -0.07425 0.10852 32 2S -0.00010 0.05069 0.03619 0.13847 -0.20696 33 2PX 0.00000 -0.00014 0.01803 -0.03190 0.03485 34 2PY -0.00010 0.00014 0.01780 0.02774 0.00887 35 2PZ -0.00002 0.00007 -0.00384 -0.01205 0.01305 36 3S -0.00093 -0.02217 -0.00139 0.10616 -0.18936 37 3PX 0.00026 -0.00005 0.01331 -0.00766 0.00760 38 3PY -0.00013 -0.00239 -0.00926 0.00478 -0.00038 39 3PZ 0.00031 0.00063 -0.00200 0.00077 0.00185 40 4XX 0.00004 -0.00900 0.00298 0.00129 -0.00263 41 4YY 0.00003 -0.00898 0.00277 -0.00029 0.00394 42 4ZZ -0.00002 -0.00887 -0.00067 -0.00154 -0.00033 43 4XY 0.00001 -0.00010 0.00461 -0.00157 0.00219 44 4XZ -0.00003 -0.00005 -0.00135 0.00200 -0.00210 45 4YZ 0.00000 0.00008 -0.00089 -0.00061 -0.00066 46 4 H 1S 0.00003 0.00009 0.00849 0.03079 -0.06542 47 2S 0.00023 0.00262 -0.00202 0.00308 -0.01247 48 5 H 1S -0.00001 0.00017 0.00772 0.03828 -0.06435 49 2S -0.00006 0.00297 0.00214 0.00299 -0.01292 50 6 C 1S 0.00033 -0.01509 -0.00404 -0.09361 0.10773 51 2S -0.00013 -0.00095 0.00909 0.17438 -0.20697 52 2PX -0.00003 -0.00001 0.00554 0.01117 -0.03508 53 2PY -0.00002 0.00000 0.00235 0.03902 0.01511 54 2PZ 0.00000 -0.00003 0.00103 0.02021 -0.01582 55 3S 0.00123 0.00472 0.00830 0.13488 -0.17321 56 3PX 0.00018 0.00219 -0.00279 0.00337 -0.00443 57 3PY 0.00040 -0.00019 -0.00697 0.00930 0.00567 58 3PZ 0.00023 0.00058 0.00807 0.00001 -0.00099 59 4XX -0.00002 -0.00019 0.00076 0.00016 -0.00238 60 4YY -0.00003 -0.00002 0.00003 0.00171 0.00375 61 4ZZ -0.00004 0.00000 0.00033 -0.00213 0.00023 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0.00000 0.00000 -0.00002 -0.00103 0.21661 121 2S 0.00000 0.00000 -0.00112 -0.00562 0.10911 121 121 2S 0.14571 Gross orbital populations: 1 1 1 C 1S 1.99224 2 2S 0.73090 3 2PX 0.74036 4 2PY 0.74109 5 2PZ 0.47561 6 3S 0.39653 7 3PX 0.04040 8 3PY 0.11780 9 3PZ 0.28216 10 4XX 0.01188 11 4YY -0.00487 12 4ZZ -0.02581 13 4XY 0.04033 14 4XZ 0.01670 15 4YZ 0.00467 16 2 O 1S 1.99248 17 2S 0.90751 18 2PX 0.92461 19 2PY 1.14163 20 2PZ 0.79642 21 3S 1.04979 22 3PX 0.44157 23 3PY 0.69113 24 3PZ 0.53391 25 4XX -0.00001 26 4YY -0.01580 27 4ZZ -0.00879 28 4XY 0.00693 29 4XZ 0.01039 30 4YZ 0.00010 31 3 C 1S 1.99218 32 2S 0.67958 33 2PX 0.70719 34 2PY 0.70769 35 2PZ 0.70990 36 3S 0.61581 37 3PX 0.26570 38 3PY 0.31538 39 3PZ 0.33503 40 4XX -0.00300 41 4YY 0.00110 42 4ZZ 0.00779 43 4XY 0.01151 44 4XZ 0.00475 45 4YZ 0.00314 46 4 H 1S 0.52554 47 2S 0.30750 48 5 H 1S 0.52278 49 2S 0.31464 50 6 C 1S 1.99208 51 2S 0.67848 52 2PX 0.68982 53 2PY 0.70225 54 2PZ 0.71322 55 3S 0.60506 56 3PX 0.26444 57 3PY 0.28431 58 3PZ 0.32334 59 4XX -0.00317 60 4YY 0.00198 61 4ZZ 0.00753 62 4XY 0.01096 63 4XZ 0.00517 64 4YZ 0.00325 65 7 H 1S 0.52913 66 2S 0.31930 67 8 C 1S 1.99211 68 2S 0.67967 69 2PX 0.71141 70 2PY 0.69376 71 2PZ 0.71304 72 3S 0.59956 73 3PX 0.30964 74 3PY 0.24493 75 3PZ 0.33555 76 4XX 0.00224 77 4YY -0.00385 78 4ZZ 0.00627 79 4XY 0.00923 80 4XZ 0.00847 81 4YZ 0.00441 82 9 H 1S 0.53068 83 2S 0.32634 84 10 H 1S 0.52374 85 2S 0.31622 86 11 H 1S 0.52796 87 2S 0.31758 88 12 C 1S 1.99193 89 2S 0.71667 90 2PX 0.77771 91 2PY 0.73530 92 2PZ 0.51762 93 3S 0.54002 94 3PX 0.20587 95 3PY 0.21529 96 3PZ 0.39158 97 4XX 0.00277 98 4YY 0.00811 99 4ZZ -0.02441 100 4XY 0.01401 101 4XZ 0.00687 102 4YZ 0.00168 103 13 C 1S 1.99188 104 2S 0.70944 105 2PX 0.77290 106 2PY 0.72961 107 2PZ 0.57561 108 3S 0.53907 109 3PX 0.15961 110 3PY 0.23211 111 3PZ 0.43919 112 4XX 0.00347 113 4YY 0.00685 114 4ZZ -0.02352 115 4XY 0.01455 116 4XZ 0.00501 117 4YZ 0.00141 118 14 H 1S 0.52861 119 2S 0.32582 120 15 H 1S 0.53159 121 2S 0.32360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.432910 0.545023 0.329986 -0.023576 -0.026235 -0.018565 2 O 0.545023 8.057271 -0.077260 0.003878 0.000031 0.002237 3 C 0.329986 -0.077260 5.317717 0.350731 0.353764 0.314597 4 H -0.023576 0.003878 0.350731 0.552633 -0.025615 -0.028308 5 H -0.026235 0.000031 0.353764 -0.025615 0.570271 -0.037254 6 C -0.018565 0.002237 0.314597 -0.028308 -0.037254 5.032082 7 H -0.002407 0.000082 -0.043495 -0.003603 0.005638 0.380923 8 C -0.023898 0.000168 -0.038062 0.004220 -0.002989 0.368086 9 H 0.002778 -0.000069 -0.028013 -0.002592 -0.005190 0.365669 10 H 0.000875 0.000002 -0.005691 -0.000138 0.004531 -0.030302 11 H 0.000233 0.000003 0.004764 -0.000110 -0.000065 -0.033039 12 C -0.006482 0.005385 -0.003443 -0.000150 -0.001383 -0.043900 13 C 0.378509 -0.066124 -0.128575 0.005798 0.002098 0.002441 14 H -0.032665 0.001340 0.007088 -0.000141 -0.000190 -0.000415 15 H 0.003508 -0.000088 -0.000368 0.000013 0.000006 0.004475 7 8 9 10 11 12 1 C -0.002407 -0.023898 0.002778 0.000875 0.000233 -0.006482 2 O 0.000082 0.000168 -0.000069 0.000002 0.000003 0.005385 3 C -0.043495 -0.038062 -0.028013 -0.005691 0.004764 -0.003443 4 H -0.003603 0.004220 -0.002592 -0.000138 -0.000110 -0.000150 5 H 0.005638 -0.002989 -0.005190 0.004531 -0.000065 -0.001383 6 C 0.380923 0.368086 0.365669 -0.030302 -0.033039 -0.043900 7 H 0.587132 -0.041157 -0.035066 0.005616 -0.005462 -0.002728 8 C -0.041157 5.053452 -0.031521 0.357976 0.370809 0.372451 9 H -0.035066 -0.031521 0.592618 -0.004406 -0.001762 0.004687 10 H 0.005616 0.357976 -0.004406 0.583098 -0.036509 -0.033110 11 H -0.005462 0.370809 -0.001762 -0.036509 0.581443 -0.033247 12 C -0.002728 0.372451 0.004687 -0.033110 -0.033247 4.986034 13 C 0.003027 -0.037542 0.000018 -0.003689 0.002430 0.549151 14 H -0.000088 0.005483 0.000014 -0.000184 -0.000141 -0.046512 15 H 0.000027 -0.051045 -0.000150 0.001889 -0.003806 0.354268 13 14 15 1 C 0.378509 -0.032665 0.003508 2 O -0.066124 0.001340 -0.000088 3 C -0.128575 0.007088 -0.000368 4 H 0.005798 -0.000141 0.000013 5 H 0.002098 -0.000190 0.000006 6 C 0.002441 -0.000415 0.004475 7 H 0.003027 -0.000088 0.000027 8 C -0.037542 0.005483 -0.051045 9 H 0.000018 0.000014 -0.000150 10 H -0.003689 -0.000184 0.001889 11 H 0.002430 -0.000141 -0.003806 12 C 0.549151 -0.046512 0.354268 13 C 5.128833 0.347117 -0.026311 14 H 0.347117 0.581508 -0.007783 15 H -0.026311 -0.007783 0.580550 Mulliken atomic charges: 1 1 C 0.440006 2 O -0.471881 3 C -0.353739 4 H 0.166961 5 H 0.162582 6 C -0.278727 7 H 0.151561 8 C -0.306432 9 H 0.142986 10 H 0.160042 11 H 0.154460 12 C -0.101023 13 C -0.157181 14 H 0.145570 15 H 0.144815 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.440006 2 O -0.471881 3 C -0.024196 4 H 0.000000 5 H 0.000000 6 C 0.015820 7 H 0.000000 8 C 0.008070 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.043793 13 C -0.011611 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.804464 2 O -0.696499 3 C -0.024464 4 H -0.013323 5 H -0.019136 6 C 0.116355 7 H -0.037612 8 C 0.075728 9 H -0.040154 10 H -0.032787 11 H -0.029889 12 C 0.140088 13 C -0.257762 14 H 0.019246 15 H -0.004254 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.804464 2 O -0.696499 3 C -0.056923 4 H 0.000000 5 H 0.000000 6 C 0.038588 7 H 0.000000 8 C 0.013052 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.135834 13 C -0.238516 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 712.8588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7369 Y= 0.0455 Z= 0.3297 Tot= 3.7517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4394 YY= -38.5604 ZZ= -41.3767 XY= -0.4318 XZ= 0.2424 YZ= -0.2226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6473 YY= 4.2318 ZZ= 1.4155 XY= -0.4318 XZ= 0.2424 YZ= -0.2226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.9231 YYY= 3.4437 ZZZ= 0.6217 XYY= 2.2985 XXY= 1.9920 XXZ= 0.8566 XZZ= 2.8510 YZZ= -2.4125 YYZ= -0.4477 XYZ= 0.2275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -573.8080 YYYY= -310.1195 ZZZZ= -69.4336 XXXY= -2.2674 XXXZ= 2.9402 YYYX= -2.3813 YYYZ= -0.8693 ZZZX= -1.2961 ZZZY= -0.5429 XXYY= -134.9996 XXZZ= -96.2477 YYZZ= -69.8105 XXYZ= -0.3714 YYXZ= -1.4460 ZZXY= 0.1669 N-N= 2.879910151354D+02 E-N=-1.293326797979D+03 KE= 3.057382713034D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.12654 29.02685 2 (A)--O -10.26592 15.88602 3 (A)--O -10.21563 15.88098 4 (A)--O -10.20486 15.88469 5 (A)--O -10.19794 15.88496 6 (A)--O -10.19285 15.87934 7 (A)--O -10.19093 15.88384 8 (A)--O -1.02473 2.63678 9 (A)--O -0.84057 1.42370 10 (A)--O -0.75963 1.50876 11 (A)--O -0.72752 1.55572 12 (A)--O -0.62318 1.36635 13 (A)--O -0.59593 1.54788 14 (A)--O -0.51617 1.09108 15 (A)--O -0.48923 1.23467 16 (A)--O -0.45505 1.34490 17 (A)--O -0.44400 1.47709 18 (A)--O -0.42778 1.10777 19 (A)--O -0.41215 1.23440 20 (A)--O -0.40452 1.84107 21 (A)--O -0.38387 1.31942 22 (A)--O -0.35237 1.45383 23 (A)--O -0.34037 1.38407 24 (A)--O -0.33686 1.41385 25 (A)--O -0.26924 1.32232 26 (A)--O -0.23633 2.27879 27 (A)--V -0.04826 1.64940 28 (A)--V 0.05845 1.38936 29 (A)--V 0.08705 1.00734 30 (A)--V 0.12493 0.99103 31 (A)--V 0.13042 1.01603 32 (A)--V 0.14044 1.11969 33 (A)--V 0.15853 1.07864 34 (A)--V 0.16623 1.16248 35 (A)--V 0.17812 1.23368 36 (A)--V 0.18726 1.20360 37 (A)--V 0.20800 1.48812 38 (A)--V 0.22023 1.61918 39 (A)--V 0.24214 1.51120 40 (A)--V 0.28120 1.79301 41 (A)--V 0.32263 1.91066 42 (A)--V 0.37301 1.93705 43 (A)--V 0.41676 1.53557 44 (A)--V 0.50208 1.91203 45 (A)--V 0.51172 1.91517 46 (A)--V 0.53470 1.89031 47 (A)--V 0.55878 1.95140 48 (A)--V 0.56455 1.99006 49 (A)--V 0.58434 2.15280 50 (A)--V 0.61093 2.43810 51 (A)--V 0.62413 2.11144 52 (A)--V 0.64180 2.21508 53 (A)--V 0.66084 2.45112 54 (A)--V 0.67532 2.55486 55 (A)--V 0.68730 3.05198 56 (A)--V 0.74218 2.22357 57 (A)--V 0.74636 2.51296 58 (A)--V 0.78181 2.53900 59 (A)--V 0.82945 2.56125 60 (A)--V 0.83751 2.65265 61 (A)--V 0.84180 2.67578 62 (A)--V 0.86464 2.58317 63 (A)--V 0.87669 2.63448 64 (A)--V 0.90202 2.54552 65 (A)--V 0.91069 2.37257 66 (A)--V 0.91808 2.55660 67 (A)--V 0.94068 2.67732 68 (A)--V 0.95030 2.48268 69 (A)--V 0.95615 2.32929 70 (A)--V 1.03912 3.22651 71 (A)--V 1.06634 2.74408 72 (A)--V 1.10411 2.32449 73 (A)--V 1.14407 2.38717 74 (A)--V 1.17667 2.51730 75 (A)--V 1.19764 2.37004 76 (A)--V 1.36714 2.49617 77 (A)--V 1.38224 2.52039 78 (A)--V 1.41398 2.55764 79 (A)--V 1.47036 2.71314 80 (A)--V 1.52268 2.70204 81 (A)--V 1.56249 2.65720 82 (A)--V 1.63328 2.94358 83 (A)--V 1.66856 2.76772 84 (A)--V 1.70068 3.10235 85 (A)--V 1.76297 2.95322 86 (A)--V 1.78652 2.93978 87 (A)--V 1.80049 3.06302 88 (A)--V 1.85430 3.29041 89 (A)--V 1.88649 3.23466 90 (A)--V 1.89220 3.02722 91 (A)--V 1.94105 3.24317 92 (A)--V 1.94197 3.17448 93 (A)--V 1.96597 3.29109 94 (A)--V 1.98897 3.36296 95 (A)--V 2.01416 3.47151 96 (A)--V 2.08405 3.64887 97 (A)--V 2.13776 3.58167 98 (A)--V 2.15343 3.43927 99 (A)--V 2.19642 3.52870 100 (A)--V 2.28840 3.66867 101 (A)--V 2.30603 3.72302 102 (A)--V 2.37121 3.76641 103 (A)--V 2.41377 3.87564 104 (A)--V 2.45029 4.00237 105 (A)--V 2.49179 3.80318 106 (A)--V 2.53005 4.10561 107 (A)--V 2.57349 4.14005 108 (A)--V 2.61298 3.90632 109 (A)--V 2.63293 4.42305 110 (A)--V 2.67403 4.28326 111 (A)--V 2.75724 4.45254 112 (A)--V 2.96707 5.00443 113 (A)--V 3.05819 4.76936 114 (A)--V 3.10121 4.91339 115 (A)--V 3.96746 10.28306 116 (A)--V 4.09572 10.21972 117 (A)--V 4.18140 10.26740 118 (A)--V 4.25050 10.58619 119 (A)--V 4.39331 10.31557 120 (A)--V 4.49285 10.61310 121 (A)--V 4.62586 10.58519 Total kinetic energy from orbitals= 3.057382713034D+02 Exact polarizability: 81.320 -2.444 61.961 -1.970 -1.090 41.128 Approx polarizability: 137.644 -7.393 81.395 -5.943 -1.693 61.718 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028429 -0.000004501 0.000008867 2 8 0.000007025 0.000004802 -0.000001705 3 6 0.000011624 -0.000003351 0.000006826 4 1 0.000005140 -0.000002797 -0.000008127 5 1 -0.000004955 0.000003807 -0.000017082 6 6 -0.000011063 0.000014866 -0.000009298 7 1 -0.000009443 0.000000700 0.000001445 8 6 0.000009087 -0.000000388 0.000002888 9 1 -0.000004892 0.000008440 -0.000001938 10 1 -0.000007390 0.000007590 -0.000010408 11 1 -0.000011292 0.000010762 0.000008395 12 6 -0.000005736 0.000001256 0.000006047 13 6 -0.000012087 -0.000012264 -0.000007692 14 1 0.000009388 -0.000017565 0.000011589 15 1 -0.000003834 -0.000011357 0.000010193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028429 RMS 0.000009496 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000028( 1) -0.000005( 16) 0.000009( 31) 2 O 0.000007( 2) 0.000005( 17) -0.000002( 32) 3 C 0.000012( 3) -0.000003( 18) 0.000007( 33) 4 H 0.000005( 4) -0.000003( 19) -0.000008( 34) 5 H -0.000005( 5) 0.000004( 20) -0.000017( 35) 6 C -0.000011( 6) 0.000015( 21) -0.000009( 36) 7 H -0.000009( 7) 0.000001( 22) 0.000001( 37) 8 C 0.000009( 8) 0.000000( 23) 0.000003( 38) 9 H -0.000005( 9) 0.000008( 24) -0.000002( 39) 10 H -0.000007( 10) 0.000008( 25) -0.000010( 40) 11 H -0.000011( 11) 0.000011( 26) 0.000008( 41) 12 C -0.000006( 12) 0.000001( 27) 0.000006( 42) 13 C -0.000012( 13) -0.000012( 28) -0.000008( 43) 14 H 0.000009( 14) -0.000018( 29) 0.000012( 44) 15 H -0.000004( 15) -0.000011( 30) 0.000010( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000028429 RMS 0.000009496 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.9910151354 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 287.9910151354 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -308.669055719 A.U. after 10 cycles Convg = 0.4568D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 121 NOA= 26 NOB= 26 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 61.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12841 -10.26753 -10.21485 -10.20100 -10.19532 Alpha occ. eigenvalues -- -10.19239 -10.19119 -1.02695 -0.83907 -0.75876 Alpha occ. eigenvalues -- -0.72611 -0.62197 -0.59489 -0.51526 -0.48808 Alpha occ. eigenvalues -- -0.45412 -0.44377 -0.42656 -0.41148 -0.40488 Alpha occ. eigenvalues -- -0.38343 -0.35088 -0.33923 -0.33628 -0.26880 Alpha occ. eigenvalues -- -0.23827 Alpha virt. eigenvalues -- -0.04856 0.05893 0.09010 0.12628 0.13329 Alpha virt. eigenvalues -- 0.14258 0.16148 0.16769 0.17819 0.19072 Alpha virt. eigenvalues -- 0.21007 0.22163 0.24341 0.28192 0.32147 Alpha virt. eigenvalues -- 0.37392 0.41786 0.50327 0.51275 0.53587 Alpha virt. eigenvalues -- 0.56002 0.56629 0.58641 0.61214 0.62448 Alpha virt. eigenvalues -- 0.64214 0.66156 0.67609 0.68680 0.74256 Alpha virt. eigenvalues -- 0.74647 0.78355 0.82952 0.84023 0.84211 Alpha virt. eigenvalues -- 0.86491 0.87835 0.90338 0.91189 0.92038 Alpha virt. eigenvalues -- 0.94210 0.95205 0.95601 1.03633 1.06424 Alpha virt. eigenvalues -- 1.10464 1.14453 1.17673 1.19743 1.36732 Alpha virt. eigenvalues -- 1.38260 1.41478 1.46994 1.52368 1.56382 Alpha virt. eigenvalues -- 1.63344 1.67026 1.70125 1.76236 1.78577 Alpha virt. eigenvalues -- 1.80058 1.85513 1.88718 1.89095 1.94086 Alpha virt. eigenvalues -- 1.94196 1.96665 1.98988 2.01565 2.08433 Alpha virt. eigenvalues -- 2.13827 2.15399 2.19752 2.29000 2.30664 Alpha virt. eigenvalues -- 2.37378 2.41476 2.45103 2.49238 2.53083 Alpha virt. eigenvalues -- 2.57405 2.61146 2.63313 2.67505 2.75868 Alpha virt. eigenvalues -- 2.96417 3.05765 3.10063 3.96505 4.09683 Alpha virt. eigenvalues -- 4.18256 4.25103 4.39422 4.49489 4.62550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.431592 0.544048 0.331438 -0.024326 -0.026299 -0.018917 2 O 0.544048 8.069856 -0.077521 0.003907 0.000089 0.002225 3 C 0.331438 -0.077521 5.315520 0.349824 0.353245 0.315212 4 H -0.024326 0.003907 0.349824 0.559723 -0.026117 -0.028368 5 H -0.026299 0.000089 0.353245 -0.026117 0.570926 -0.036578 6 C -0.018917 0.002225 0.315212 -0.028368 -0.036578 5.030778 7 H -0.002384 0.000079 -0.043999 -0.003651 0.005651 0.381089 8 C -0.023830 0.000167 -0.038107 0.004235 -0.002918 0.368228 9 H 0.002803 -0.000068 -0.028012 -0.002569 -0.005164 0.367083 10 H 0.000848 0.000002 -0.005671 -0.000139 0.004533 -0.030473 11 H 0.000234 0.000003 0.004717 -0.000109 -0.000067 -0.032822 12 C -0.006594 0.005368 -0.003775 -0.000154 -0.001348 -0.043981 13 C 0.381756 -0.066512 -0.126164 0.005838 0.001837 0.002024 14 H -0.034053 0.001404 0.007132 -0.000144 -0.000195 -0.000422 15 H 0.003520 -0.000087 -0.000355 0.000013 0.000006 0.004457 7 8 9 10 11 12 1 C -0.002384 -0.023830 0.002803 0.000848 0.000234 -0.006594 2 O 0.000079 0.000167 -0.000068 0.000002 0.000003 0.005368 3 C -0.043999 -0.038107 -0.028012 -0.005671 0.004717 -0.003775 4 H -0.003651 0.004235 -0.002569 -0.000139 -0.000109 -0.000154 5 H 0.005651 -0.002918 -0.005164 0.004533 -0.000067 -0.001348 6 C 0.381089 0.368228 0.367083 -0.030473 -0.032822 -0.043981 7 H 0.586649 -0.040988 -0.034490 0.005544 -0.005355 -0.002723 8 C -0.040988 5.051023 -0.030979 0.358883 0.372514 0.373055 9 H -0.034490 -0.030979 0.584421 -0.004343 -0.001755 0.004637 10 H 0.005544 0.358883 -0.004343 0.575800 -0.034907 -0.032864 11 H -0.005355 0.372514 -0.001755 -0.034907 0.567983 -0.032676 12 C -0.002723 0.373055 0.004637 -0.032864 -0.032676 4.980937 13 C 0.002955 -0.038187 0.000039 -0.003544 0.002463 0.549478 14 H -0.000090 0.005479 0.000014 -0.000183 -0.000140 -0.046258 15 H 0.000024 -0.049536 -0.000146 0.001783 -0.003794 0.355355 13 14 15 1 C 0.381756 -0.034053 0.003520 2 O -0.066512 0.001404 -0.000087 3 C -0.126164 0.007132 -0.000355 4 H 0.005838 -0.000144 0.000013 5 H 0.001837 -0.000195 0.000006 6 C 0.002024 -0.000422 0.004457 7 H 0.002955 -0.000090 0.000024 8 C -0.038187 0.005479 -0.049536 9 H 0.000039 0.000014 -0.000146 10 H -0.003544 -0.000183 0.001783 11 H 0.002463 -0.000140 -0.003794 12 C 0.549478 -0.046258 0.355355 13 C 5.128765 0.346256 -0.027067 14 H 0.346256 0.589254 -0.007778 15 H -0.027067 -0.007778 0.573175 Mulliken atomic charges: 1 1 C 0.440163 2 O -0.482961 3 C -0.353483 4 H 0.162037 5 H 0.162396 6 C -0.279536 7 H 0.151689 8 C -0.309039 9 H 0.148530 10 H 0.164732 11 H 0.163710 12 C -0.098456 13 C -0.159936 14 H 0.139723 15 H 0.150429 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.440163 2 O -0.482961 3 C -0.029049 4 H 0.000000 5 H 0.000000 6 C 0.020683 7 H 0.000000 8 C 0.019404 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.051974 13 C -0.020214 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.814199 2 O -0.715097 3 C -0.023045 4 H -0.017582 5 H -0.019651 6 C 0.114665 7 H -0.036861 8 C 0.066846 9 H -0.034870 10 H -0.026273 11 H -0.020127 12 C 0.152876 13 C -0.270460 14 H 0.014607 15 H 0.000774 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.814199 2 O -0.715097 3 C -0.060278 4 H 0.000000 5 H 0.000000 6 C 0.042934 7 H 0.000000 8 C 0.020445 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.153650 13 C -0.255853 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 712.7370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1274 Y= 0.0573 Z= 0.3392 Tot= 4.1417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3483 YY= -38.5226 ZZ= -41.3418 XY= -0.4902 XZ= 0.2514 YZ= -0.2184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6107 YY= 4.2150 ZZ= 1.3957 XY= -0.4902 XZ= 0.2514 YZ= -0.2184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.4808 YYY= 3.4895 ZZZ= 0.6554 XYY= 1.5714 XXY= 2.0364 XXZ= 0.8581 XZZ= 2.5662 YZZ= -2.4020 YYZ= -0.4289 XYZ= 0.2361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -572.7376 YYYY= -309.8962 ZZZZ= -69.3056 XXXY= -2.4323 XXXZ= 3.1293 YYYX= -2.6335 YYYZ= -0.8437 ZZZX= -1.3521 ZZZY= -0.5205 XXYY= -134.5366 XXZZ= -95.9678 YYZZ= -69.7780 XXYZ= -0.3603 YYXZ= -1.4114 ZZXY= 0.1360 N-N= 2.879910151354D+02 E-N=-1.293362332590D+03 KE= 3.057394040271D+02 Exact polarizability: 81.250 -2.469 62.016 -1.987 -1.086 41.082 Approx polarizability: 137.417 -7.485 81.545 -5.956 -1.690 61.663 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002369688 0.000615957 0.000170609 2 8 0.002268929 -0.000157423 -0.000114611 3 6 0.000042827 0.000252772 -0.000109852 4 1 0.000058129 -0.000117494 -0.000023427 5 1 -0.000059782 0.000027611 0.000045613 6 6 -0.000154666 -0.000071294 -0.000006296 7 1 -0.000019780 -0.000029236 0.000017717 8 6 -0.000041242 0.000058110 -0.000210484 9 1 0.000069146 0.000190905 -0.000045124 10 1 -0.000045803 0.000175440 -0.000133941 11 1 0.000201449 0.000001214 0.000203750 12 6 -0.000733677 -0.000251779 0.000183946 13 6 0.000763916 -0.000673755 0.000005258 14 1 0.000020386 0.000072477 -0.000009151 15 1 -0.000000144 -0.000093505 0.000025992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369688 RMS 0.000542755 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.9910151354 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 287.9910151354 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -308.663499172 A.U. after 10 cycles Convg = 0.4612D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 121 NOA= 26 NOB= 26 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 61.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12470 -10.26430 -10.21644 -10.20874 -10.20057 Alpha occ. eigenvalues -- -10.19334 -10.19068 -1.02252 -0.84213 -0.76055 Alpha occ. eigenvalues -- -0.72894 -0.62442 -0.59698 -0.51713 -0.49055 Alpha occ. eigenvalues -- -0.45610 -0.44428 -0.42904 -0.41306 -0.40385 Alpha occ. eigenvalues -- -0.38439 -0.35380 -0.34162 -0.33710 -0.26966 Alpha occ. eigenvalues -- -0.23438 Alpha virt. eigenvalues -- -0.04798 0.05782 0.08372 0.12323 0.12737 Alpha virt. eigenvalues -- 0.13826 0.15570 0.16492 0.17803 0.18411 Alpha virt. eigenvalues -- 0.20595 0.21888 0.24094 0.28049 0.32380 Alpha virt. eigenvalues -- 0.37212 0.41564 0.50082 0.51066 0.53349 Alpha virt. eigenvalues -- 0.55744 0.56284 0.58226 0.60966 0.62381 Alpha virt. eigenvalues -- 0.64141 0.66010 0.67435 0.68813 0.74153 Alpha virt. eigenvalues -- 0.74652 0.78002 0.82873 0.83469 0.84169 Alpha virt. eigenvalues -- 0.86445 0.87516 0.90048 0.90938 0.91602 Alpha virt. eigenvalues -- 0.93852 0.94939 0.95660 1.04192 1.06835 Alpha virt. eigenvalues -- 1.10356 1.14356 1.17671 1.19792 1.36687 Alpha virt. eigenvalues -- 1.38187 1.41318 1.47079 1.52168 1.56113 Alpha virt. eigenvalues -- 1.63310 1.66686 1.70006 1.76353 1.78706 Alpha virt. eigenvalues -- 1.80060 1.85346 1.88573 1.89349 1.94110 Alpha virt. eigenvalues -- 1.94212 1.96530 1.98803 2.01270 2.08376 Alpha virt. eigenvalues -- 2.13724 2.15284 2.19531 2.28678 2.30538 Alpha virt. eigenvalues -- 2.36866 2.41278 2.44953 2.49118 2.52926 Alpha virt. eigenvalues -- 2.57295 2.61443 2.63272 2.67306 2.75580 Alpha virt. eigenvalues -- 2.96993 3.05873 3.10181 3.96985 4.09456 Alpha virt. eigenvalues -- 4.18021 4.24999 4.39241 4.49077 4.62625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.434521 0.545844 0.328491 -0.022839 -0.026179 -0.018202 2 O 0.545844 8.044811 -0.076990 0.003847 -0.000025 0.002250 3 C 0.328491 -0.076990 5.320226 0.351574 0.354276 0.313764 4 H -0.022839 0.003847 0.351574 0.545646 -0.025122 -0.028240 5 H -0.026179 -0.000025 0.354276 -0.025122 0.569632 -0.037931 6 C -0.018202 0.002250 0.313764 -0.028240 -0.037931 5.033749 7 H -0.002431 0.000086 -0.042990 -0.003554 0.005626 0.380750 8 C -0.023976 0.000169 -0.038004 0.004204 -0.003058 0.367853 9 H 0.002751 -0.000069 -0.028006 -0.002616 -0.005217 0.364159 10 H 0.000902 0.000002 -0.005708 -0.000137 0.004530 -0.030131 11 H 0.000232 0.000003 0.004810 -0.000111 -0.000064 -0.033241 12 C -0.006366 0.005403 -0.003119 -0.000147 -0.001419 -0.043809 13 C 0.375277 -0.065735 -0.131007 0.005759 0.002356 0.002846 14 H -0.031315 0.001275 0.007044 -0.000138 -0.000185 -0.000409 15 H 0.003494 -0.000089 -0.000382 0.000013 0.000006 0.004494 7 8 9 10 11 12 1 C -0.002431 -0.023976 0.002751 0.000902 0.000232 -0.006366 2 O 0.000086 0.000169 -0.000069 0.000002 0.000003 0.005403 3 C -0.042990 -0.038004 -0.028006 -0.005708 0.004810 -0.003119 4 H -0.003554 0.004204 -0.002616 -0.000137 -0.000111 -0.000147 5 H 0.005626 -0.003058 -0.005217 0.004530 -0.000064 -0.001419 6 C 0.380750 0.367853 0.364159 -0.030131 -0.033241 -0.043809 7 H 0.587608 -0.041324 -0.035651 0.005690 -0.005570 -0.002736 8 C -0.041324 5.056320 -0.032070 0.357008 0.368868 0.371776 9 H -0.035651 -0.032070 0.600945 -0.004470 -0.001770 0.004739 10 H 0.005690 0.357008 -0.004470 0.590495 -0.038153 -0.033363 11 H -0.005570 0.368868 -0.001770 -0.038153 0.595250 -0.033824 12 C -0.002736 0.371776 0.004739 -0.033363 -0.033824 4.991503 13 C 0.003102 -0.036872 -0.000004 -0.003835 0.002394 0.548558 14 H -0.000087 0.005488 0.000014 -0.000184 -0.000142 -0.046757 15 H 0.000030 -0.052595 -0.000154 0.001997 -0.003815 0.353110 13 14 15 1 C 0.375277 -0.031315 0.003494 2 O -0.065735 0.001275 -0.000089 3 C -0.131007 0.007044 -0.000382 4 H 0.005759 -0.000138 0.000013 5 H 0.002356 -0.000185 0.000006 6 C 0.002846 -0.000409 0.004494 7 H 0.003102 -0.000087 0.000030 8 C -0.036872 0.005488 -0.052595 9 H -0.000004 0.000014 -0.000154 10 H -0.003835 -0.000184 0.001997 11 H 0.002394 -0.000142 -0.003815 12 C 0.548558 -0.046757 0.353110 13 C 5.129118 0.347915 -0.025533 14 H 0.347915 0.573892 -0.007790 15 H -0.025533 -0.007790 0.588049 Mulliken atomic charges: 1 1 C 0.439796 2 O -0.460779 3 C -0.353980 4 H 0.171862 5 H 0.162775 6 C -0.277901 7 H 0.151452 8 C -0.303788 9 H 0.137418 10 H 0.155356 11 H 0.145132 12 C -0.103549 13 C -0.154339 14 H 0.151380 15 H 0.139165 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.439796 2 O -0.460779 3 C -0.019343 4 H 0.000000 5 H 0.000000 6 C 0.010969 7 H 0.000000 8 C -0.003300 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.035616 13 C -0.002959 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.794630 2 O -0.677871 3 C -0.025887 4 H -0.009085 5 H -0.018612 6 C 0.118038 7 H -0.038336 8 C 0.084583 9 H -0.045446 10 H -0.039266 11 H -0.039694 12 C 0.127325 13 C -0.244958 14 H 0.023872 15 H -0.009293 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.794630 2 O -0.677871 3 C -0.053584 4 H 0.000000 5 H 0.000000 6 C 0.034255 7 H 0.000000 8 C 0.005624 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.118032 13 C -0.221086 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 712.9838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3462 Y= 0.0339 Z= 0.3203 Tot= 3.3616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.5334 YY= -38.5992 ZZ= -41.4121 XY= -0.3730 XZ= 0.2331 YZ= -0.2268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6852 YY= 4.2491 ZZ= 1.4362 XY= -0.3730 XZ= 0.2331 YZ= -0.2268 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3573 YYY= 3.3984 ZZZ= 0.5879 XYY= 3.0270 XXY= 1.9464 XXZ= 0.8565 XZZ= 3.1365 YZZ= -2.4230 YYZ= -0.4665 XYZ= 0.2185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -574.9204 YYYY= -310.3576 ZZZZ= -69.5632 XXXY= -2.1003 XXXZ= 2.7462 YYYX= -2.1284 YYYZ= -0.8946 ZZZX= -1.2402 ZZZY= -0.5649 XXYY= -135.4722 XXZZ= -96.5321 YYZZ= -69.8438 XXYZ= -0.3819 YYXZ= -1.4803 ZZXY= 0.1982 N-N= 2.879910151354D+02 E-N=-1.293290963904D+03 KE= 3.057371032075D+02 Exact polarizability: 81.395 -2.420 61.912 -1.951 -1.094 41.173 Approx polarizability: 137.887 -7.306 81.262 -5.929 -1.696 61.775 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002338898 -0.000647372 -0.000156940 2 8 -0.002197495 0.000140829 0.000104177 3 6 -0.000026813 -0.000271461 0.000124190 4 1 -0.000064621 0.000102373 0.000028707 5 1 0.000023526 -0.000019036 -0.000049466 6 6 0.000133065 0.000091202 -0.000028521 7 1 0.000022955 0.000048323 -0.000022921 8 6 0.000079326 -0.000066558 0.000211956 9 1 -0.000086770 -0.000190133 0.000029395 10 1 0.000006888 -0.000163744 0.000129877 11 1 -0.000223020 0.000021342 -0.000238601 12 6 0.000692171 0.000252642 -0.000188335 13 6 -0.000724635 0.000671689 0.000018143 14 1 0.000017189 -0.000080075 0.000042850 15 1 0.000009336 0.000109980 -0.000004510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002338898 RMS 0.000532072 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.9910151354 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 287.9910151354 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -308.666209034 A.U. after 10 cycles Convg = 0.1900D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 121 NOA= 26 NOB= 26 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 61.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12687 -10.26608 -10.21820 -10.20493 -10.19552 Alpha occ. eigenvalues -- -10.19523 -10.18819 -1.02499 -0.84080 -0.75953 Alpha occ. eigenvalues -- -0.72741 -0.62236 -0.59673 -0.51641 -0.48964 Alpha occ. eigenvalues -- -0.45541 -0.44368 -0.42675 -0.41181 -0.40472 Alpha occ. eigenvalues -- -0.38373 -0.35186 -0.33925 -0.33557 -0.27133 Alpha occ. eigenvalues -- -0.23641 Alpha virt. eigenvalues -- -0.04961 0.05838 0.08611 0.12259 0.13196 Alpha virt. eigenvalues -- 0.14218 0.15987 0.16520 0.18161 0.18720 Alpha virt. eigenvalues -- 0.20850 0.22033 0.24325 0.28199 0.32253 Alpha virt. eigenvalues -- 0.37234 0.41558 0.50195 0.51120 0.53512 Alpha virt. eigenvalues -- 0.55946 0.56342 0.58402 0.61203 0.62294 Alpha virt. eigenvalues -- 0.64021 0.66139 0.67576 0.68744 0.74207 Alpha virt. eigenvalues -- 0.74735 0.78146 0.83009 0.83637 0.84192 Alpha virt. eigenvalues -- 0.86221 0.87746 0.90190 0.91129 0.91839 Alpha virt. eigenvalues -- 0.94352 0.95200 0.95599 1.03907 1.06526 Alpha virt. eigenvalues -- 1.10408 1.14288 1.17673 1.19660 1.36679 Alpha virt. eigenvalues -- 1.38210 1.41354 1.46992 1.52171 1.56334 Alpha virt. eigenvalues -- 1.63340 1.66983 1.70022 1.76362 1.78661 Alpha virt. eigenvalues -- 1.80048 1.85444 1.88708 1.89257 1.94062 Alpha virt. eigenvalues -- 1.94127 1.96576 1.98980 2.01476 2.08345 Alpha virt. eigenvalues -- 2.13718 2.15257 2.19690 2.28964 2.30709 Alpha virt. eigenvalues -- 2.37234 2.41428 2.45005 2.49006 2.53117 Alpha virt. eigenvalues -- 2.57344 2.61300 2.63212 2.67498 2.75644 Alpha virt. eigenvalues -- 2.96660 3.05757 3.10010 3.96704 4.09430 Alpha virt. eigenvalues -- 4.18237 4.24966 4.39401 4.49310 4.62629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.433410 0.544689 0.333029 -0.023697 -0.026634 -0.018772 2 O 0.544689 8.056979 -0.076960 0.003632 0.000003 0.002267 3 C 0.333029 -0.076960 5.311046 0.352982 0.354505 0.315142 4 H -0.023697 0.003632 0.352982 0.541372 -0.024731 -0.027953 5 H -0.026634 0.000003 0.354505 -0.024731 0.566928 -0.037447 6 C -0.018772 0.002267 0.315142 -0.027953 -0.037447 5.030620 7 H -0.002440 0.000081 -0.043376 -0.003538 0.005591 0.381191 8 C -0.023748 0.000169 -0.038265 0.004179 -0.002982 0.367602 9 H 0.002744 -0.000067 -0.027406 -0.002529 -0.005122 0.367776 10 H 0.000878 0.000002 -0.005509 -0.000134 0.004516 -0.029890 11 H 0.000237 0.000003 0.004727 -0.000109 -0.000063 -0.032850 12 C -0.006078 0.005377 -0.003680 -0.000129 -0.001375 -0.043920 13 C 0.374969 -0.066164 -0.127977 0.005743 0.002144 0.002040 14 H -0.032382 0.001634 0.007198 -0.000142 -0.000194 -0.000433 15 H 0.003536 -0.000090 -0.000381 0.000013 0.000006 0.004532 7 8 9 10 11 12 1 C -0.002440 -0.023748 0.002744 0.000878 0.000237 -0.006078 2 O 0.000081 0.000169 -0.000067 0.000002 0.000003 0.005377 3 C -0.043376 -0.038265 -0.027406 -0.005509 0.004727 -0.003680 4 H -0.003538 0.004179 -0.002529 -0.000134 -0.000109 -0.000129 5 H 0.005591 -0.002982 -0.005122 0.004516 -0.000063 -0.001375 6 C 0.381191 0.367602 0.367776 -0.029890 -0.032850 -0.043920 7 H 0.585650 -0.041607 -0.034183 0.005597 -0.005429 -0.002748 8 C -0.041607 5.054720 -0.031218 0.358167 0.370415 0.371995 9 H -0.034183 -0.031218 0.580209 -0.004419 -0.001736 0.004644 10 H 0.005597 0.358167 -0.004419 0.581963 -0.036469 -0.033459 11 H -0.005429 0.370415 -0.001736 -0.036469 0.583169 -0.033596 12 C -0.002748 0.371995 0.004644 -0.033459 -0.033596 4.990357 13 C 0.002967 -0.037048 0.000030 -0.003797 0.002526 0.548506 14 H -0.000091 0.005523 0.000014 -0.000188 -0.000144 -0.047848 15 H 0.000025 -0.051421 -0.000151 0.001942 -0.003889 0.352207 13 14 15 1 C 0.374969 -0.032382 0.003536 2 O -0.066164 0.001634 -0.000090 3 C -0.127977 0.007198 -0.000381 4 H 0.005743 -0.000142 0.000013 5 H 0.002144 -0.000194 0.000006 6 C 0.002040 -0.000433 0.004532 7 H 0.002967 -0.000091 0.000025 8 C -0.037048 0.005523 -0.051421 9 H 0.000030 0.000014 -0.000151 10 H -0.003797 -0.000188 0.001942 11 H 0.002526 -0.000144 -0.003889 12 C 0.548506 -0.047848 0.352207 13 C 5.135903 0.344364 -0.027691 14 H 0.344364 0.594224 -0.008096 15 H -0.027691 -0.008096 0.594129 Mulliken atomic charges: 1 1 C 0.440259 2 O -0.471555 3 C -0.355076 4 H 0.175040 5 H 0.164857 6 C -0.279904 7 H 0.152310 8 C -0.306480 9 H 0.151416 10 H 0.160800 11 H 0.153209 12 C -0.100252 13 C -0.156516 14 H 0.136561 15 H 0.135330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.440259 2 O -0.471555 3 C -0.015178 4 H 0.000000 5 H 0.000000 6 C 0.023821 7 H 0.000000 8 C 0.007529 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.035078 13 C -0.019955 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.800517 2 O -0.693872 3 C -0.027300 4 H -0.006281 5 H -0.016290 6 C 0.114214 7 H -0.036306 8 C 0.074009 9 H -0.032531 10 H -0.031811 11 H -0.030777 12 C 0.140668 13 C -0.253175 14 H 0.011731 15 H -0.012797 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.800517 2 O -0.693872 3 C -0.049870 4 H 0.000000 5 H 0.000000 6 C 0.045377 7 H 0.000000 8 C 0.011421 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.127871 13 C -0.241444 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 712.8634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7253 Y= -0.2521 Z= 0.3350 Tot= 3.7488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4345 YY= -38.5928 ZZ= -41.3554 XY= -0.3370 XZ= 0.2420 YZ= -0.2182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6402 YY= 4.2015 ZZ= 1.4388 XY= -0.3370 XZ= 0.2420 YZ= -0.2182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.8618 YYY= 1.5955 ZZZ= 0.6433 XYY= 2.3111 XXY= 1.3069 XXZ= 0.8690 XZZ= 2.8543 YZZ= -2.5971 YYZ= -0.4360 XYZ= 0.2352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -573.8313 YYYY= -310.6415 ZZZZ= -69.3165 XXXY= -1.7238 XXXZ= 2.8975 YYYX= -1.7513 YYYZ= -0.7860 ZZZX= -1.2867 ZZZY= -0.5620 XXYY= -135.0633 XXZZ= -96.2259 YYZZ= -69.7543 XXYZ= -0.3464 YYXZ= -1.3911 ZZXY= 0.2289 N-N= 2.879910151354D+02 E-N=-1.293328877464D+03 KE= 3.057387052295D+02 Exact polarizability: 81.298 -2.392 61.975 -1.966 -1.108 41.094 Approx polarizability: 137.508 -7.232 81.362 -5.945 -1.726 61.683 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097726 -0.001802334 0.000222116 2 8 -0.000026345 0.001044392 -0.000044028 3 6 0.000210761 0.000305116 -0.000132378 4 1 -0.000148998 0.000092201 0.000102511 5 1 0.000051121 -0.000069622 -0.000035332 6 6 -0.000073430 -0.000222588 -0.000059482 7 1 -0.000055064 -0.000053143 0.000043826 8 6 0.000016597 -0.000026525 -0.000021774 9 1 0.000180823 0.000228490 -0.000070804 10 1 -0.000005822 -0.000005470 -0.000002651 11 1 -0.000049834 0.000002890 -0.000019580 12 6 0.000154785 -0.000317662 0.000041176 13 6 -0.000406008 0.000453232 -0.000010688 14 1 0.000147310 0.000127493 -0.000007469 15 1 -0.000093622 0.000243530 -0.000005440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802334 RMS 0.000345423 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.9910151354 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 287.9910151354 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -308.666276731 A.U. after 10 cycles Convg = 0.1879D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 121 NOA= 26 NOB= 26 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 61.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12623 -10.26576 -10.21309 -10.20481 -10.20067 Alpha occ. eigenvalues -- -10.19369 -10.19021 -1.02447 -0.84048 -0.75972 Alpha occ. eigenvalues -- -0.72767 -0.62407 -0.59510 -0.51606 -0.48896 Alpha occ. eigenvalues -- -0.45475 -0.44433 -0.42882 -0.41244 -0.40438 Alpha occ. eigenvalues -- -0.38405 -0.35282 -0.34149 -0.33792 -0.26715 Alpha occ. eigenvalues -- -0.23625 Alpha virt. eigenvalues -- -0.04696 0.05836 0.08722 0.12680 0.12911 Alpha virt. eigenvalues -- 0.13923 0.15524 0.16824 0.17487 0.18805 Alpha virt. eigenvalues -- 0.20741 0.22041 0.24106 0.28048 0.32272 Alpha virt. eigenvalues -- 0.37370 0.41795 0.50205 0.51205 0.53421 Alpha virt. eigenvalues -- 0.55795 0.56594 0.58467 0.60983 0.62532 Alpha virt. eigenvalues -- 0.64338 0.66030 0.67476 0.68731 0.74234 Alpha virt. eigenvalues -- 0.74539 0.78217 0.82842 0.83823 0.84165 Alpha virt. eigenvalues -- 0.86672 0.87658 0.90207 0.90978 0.91833 Alpha virt. eigenvalues -- 0.93762 0.94848 0.95695 1.03917 1.06740 Alpha virt. eigenvalues -- 1.10404 1.14531 1.17662 1.19875 1.36742 Alpha virt. eigenvalues -- 1.38233 1.41442 1.47080 1.52365 1.56162 Alpha virt. eigenvalues -- 1.63315 1.66731 1.70109 1.76231 1.78641 Alpha virt. eigenvalues -- 1.80047 1.85414 1.88586 1.89185 1.94130 Alpha virt. eigenvalues -- 1.94274 1.96619 1.98819 2.01355 2.08461 Alpha virt. eigenvalues -- 2.13835 2.15427 2.19594 2.28712 2.30493 Alpha virt. eigenvalues -- 2.37010 2.41322 2.45053 2.49351 2.52891 Alpha virt. eigenvalues -- 2.57353 2.61294 2.63374 2.67308 2.75805 Alpha virt. eigenvalues -- 2.96752 3.05879 3.10232 3.96787 4.09704 Alpha virt. eigenvalues -- 4.18047 4.25130 4.39258 4.49261 4.62545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.432795 0.545335 0.326660 -0.023427 -0.025825 -0.018327 2 O 0.545335 8.057585 -0.077582 0.004133 0.000061 0.002208 3 C 0.326660 -0.077582 5.324974 0.348253 0.352991 0.313972 4 H -0.023427 0.004133 0.348253 0.564169 -0.026513 -0.028659 5 H -0.025825 0.000061 0.352991 -0.026513 0.573630 -0.037054 6 C -0.018327 0.002208 0.313972 -0.028659 -0.037054 5.033966 7 H -0.002372 0.000084 -0.043623 -0.003668 0.005685 0.380657 8 C -0.024060 0.000167 -0.037835 0.004260 -0.002997 0.368360 9 H 0.002812 -0.000070 -0.028630 -0.002660 -0.005259 0.363346 10 H 0.000872 0.000003 -0.005879 -0.000143 0.004549 -0.030710 11 H 0.000230 0.000003 0.004803 -0.000111 -0.000067 -0.033226 12 C -0.006892 0.005393 -0.003230 -0.000172 -0.001391 -0.043855 13 C 0.381894 -0.066099 -0.129138 0.005854 0.002050 0.002825 14 H -0.032916 0.001055 0.006983 -0.000140 -0.000185 -0.000398 15 H 0.003481 -0.000086 -0.000356 0.000013 0.000007 0.004419 7 8 9 10 11 12 1 C -0.002372 -0.024060 0.002812 0.000872 0.000230 -0.006892 2 O 0.000084 0.000167 -0.000070 0.000003 0.000003 0.005393 3 C -0.043623 -0.037835 -0.028630 -0.005879 0.004803 -0.003230 4 H -0.003668 0.004260 -0.002660 -0.000143 -0.000111 -0.000172 5 H 0.005685 -0.002997 -0.005259 0.004549 -0.000067 -0.001391 6 C 0.380657 0.368360 0.363346 -0.030710 -0.033226 -0.043855 7 H 0.588606 -0.040708 -0.035959 0.005637 -0.005498 -0.002705 8 C -0.040708 5.052580 -0.031816 0.357757 0.371187 0.372762 9 H -0.035959 -0.031816 0.605328 -0.004389 -0.001790 0.004729 10 H 0.005637 0.357757 -0.004389 0.584236 -0.036555 -0.032755 11 H -0.005498 0.371187 -0.001790 -0.036555 0.579718 -0.032896 12 C -0.002705 0.372762 0.004729 -0.032755 -0.032896 4.982008 13 C 0.003088 -0.038054 0.000007 -0.003584 0.002336 0.549814 14 H -0.000085 0.005444 0.000014 -0.000179 -0.000139 -0.045214 15 H 0.000029 -0.050662 -0.000149 0.001837 -0.003724 0.356107 13 14 15 1 C 0.381894 -0.032916 0.003481 2 O -0.066099 0.001055 -0.000086 3 C -0.129138 0.006983 -0.000356 4 H 0.005854 -0.000140 0.000013 5 H 0.002050 -0.000185 0.000007 6 C 0.002825 -0.000398 0.004419 7 H 0.003088 -0.000085 0.000029 8 C -0.038054 0.005444 -0.050662 9 H 0.000007 0.000014 -0.000149 10 H -0.003584 -0.000179 0.001837 11 H 0.002336 -0.000139 -0.003724 12 C 0.549814 -0.045214 0.356107 13 C 5.122111 0.349615 -0.024979 14 H 0.349615 0.569159 -0.007487 15 H -0.024979 -0.007487 0.567349 Mulliken atomic charges: 1 1 C 0.439740 2 O -0.472190 3 C -0.352365 4 H 0.158811 5 H 0.160320 6 C -0.277522 7 H 0.150833 8 C -0.306384 9 H 0.134487 10 H 0.159303 11 H 0.155729 12 C -0.101701 13 C -0.157738 14 H 0.154475 15 H 0.154202 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.439740 2 O -0.472190 3 C -0.033234 4 H 0.000000 5 H 0.000000 6 C 0.007798 7 H 0.000000 8 C 0.008648 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.052501 13 C -0.003263 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.808377 2 O -0.699124 3 C -0.021611 4 H -0.020429 5 H -0.021964 6 C 0.118542 7 H -0.038892 8 C 0.077330 9 H -0.047824 10 H -0.033716 11 H -0.028944 12 C 0.139654 13 C -0.262273 14 H 0.026676 15 H 0.004199 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.808377 2 O -0.699124 3 C -0.064004 4 H 0.000000 5 H 0.000000 6 C 0.031826 7 H 0.000000 8 C 0.014670 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.143853 13 C -0.235597 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 712.8584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7488 Y= 0.3431 Z= 0.3245 Tot= 3.7784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4452 YY= -38.5328 ZZ= -41.3981 XY= -0.5266 XZ= 0.2431 YZ= -0.2270 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6532 YY= 4.2593 ZZ= 1.3939 XY= -0.5266 XZ= 0.2431 YZ= -0.2270 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.9842 YYY= 5.2894 ZZZ= 0.6003 XYY= 2.2875 XXY= 2.6768 XXZ= 0.8443 XZZ= 2.8473 YZZ= -2.2279 YYZ= -0.4589 XYZ= 0.2195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -573.7876 YYYY= -309.6575 ZZZZ= -69.5507 XXXY= -2.8120 XXXZ= 2.9831 YYYX= -3.0108 YYYZ= -0.9521 ZZZX= -1.3052 ZZZY= -0.5237 XXYY= -134.9529 XXZZ= -96.2701 YYZZ= -69.8694 XXYZ= -0.3963 YYXZ= -1.4997 ZZXY= 0.1049 N-N= 2.879910151354D+02 E-N=-1.293324210423D+03 KE= 3.057378595902D+02 Exact polarizability: 81.347 -2.496 61.963 -1.974 -1.072 41.160 Approx polarizability: 137.805 -7.559 81.461 -5.944 -1.660 61.754 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076487 0.001750198 -0.000211332 2 8 0.000027931 -0.001060552 0.000037138 3 6 -0.000212815 -0.000321885 0.000146889 4 1 0.000143124 -0.000124297 -0.000098938 5 1 -0.000084269 0.000073408 0.000033647 6 6 0.000066824 0.000249036 0.000021404 7 1 0.000056794 0.000070148 -0.000049015 8 6 -0.000018056 0.000011998 0.000026736 9 1 -0.000196182 -0.000246277 0.000056580 10 1 -0.000015107 0.000016907 -0.000009519 11 1 0.000064007 0.000018820 -0.000007747 12 6 -0.000143858 0.000317661 -0.000046933 13 6 0.000392248 -0.000436231 0.000035248 14 1 -0.000109382 -0.000116665 0.000040685 15 1 0.000105228 -0.000202267 0.000025159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750198 RMS 0.000340119 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.9910151354 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 287.9910151354 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -308.665960584 A.U. after 10 cycles Convg = 0.2743D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 121 NOA= 26 NOB= 26 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 61.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12666 -10.26605 -10.21565 -10.20513 -10.19714 Alpha occ. eigenvalues -- -10.19288 -10.19156 -1.02482 -0.84059 -0.75961 Alpha occ. eigenvalues -- -0.72776 -0.62308 -0.59597 -0.51640 -0.48912 Alpha occ. eigenvalues -- -0.45500 -0.44401 -0.42846 -0.41213 -0.40456 Alpha occ. eigenvalues -- -0.38359 -0.35224 -0.34029 -0.33694 -0.26932 Alpha occ. eigenvalues -- -0.23643 Alpha virt. eigenvalues -- -0.04838 0.05778 0.08759 0.12523 0.13046 Alpha virt. eigenvalues -- 0.13939 0.15795 0.16603 0.17800 0.18801 Alpha virt. eigenvalues -- 0.20826 0.22030 0.24194 0.28108 0.32268 Alpha virt. eigenvalues -- 0.37288 0.41673 0.50178 0.51227 0.53464 Alpha virt. eigenvalues -- 0.55886 0.56411 0.58453 0.61094 0.62383 Alpha virt. eigenvalues -- 0.64223 0.66080 0.67527 0.68738 0.74193 Alpha virt. eigenvalues -- 0.74632 0.78161 0.82919 0.83787 0.84174 Alpha virt. eigenvalues -- 0.86457 0.87598 0.90258 0.90976 0.91837 Alpha virt. eigenvalues -- 0.94118 0.94993 0.95600 1.03913 1.06637 Alpha virt. eigenvalues -- 1.10396 1.14422 1.17684 1.19742 1.36726 Alpha virt. eigenvalues -- 1.38219 1.41402 1.47034 1.52269 1.56238 Alpha virt. eigenvalues -- 1.63309 1.66877 1.70060 1.76289 1.78642 Alpha virt. eigenvalues -- 1.80040 1.85427 1.88653 1.89195 1.94111 Alpha virt. eigenvalues -- 1.94188 1.96591 1.98898 2.01422 2.08406 Alpha virt. eigenvalues -- 2.13770 2.15334 2.19635 2.28853 2.30573 Alpha virt. eigenvalues -- 2.37127 2.41384 2.45018 2.49173 2.53003 Alpha virt. eigenvalues -- 2.57342 2.61290 2.63282 2.67409 2.75723 Alpha virt. eigenvalues -- 2.96706 3.05808 3.10113 3.96740 4.09569 Alpha virt. eigenvalues -- 4.18145 4.25035 4.39335 4.49286 4.62569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.433190 0.545112 0.329192 -0.023336 -0.026670 -0.018844 2 O 0.545112 8.056284 -0.077248 0.003899 0.000073 0.002200 3 C 0.329192 -0.077248 5.320087 0.351368 0.351262 0.315109 4 H -0.023336 0.003899 0.351368 0.548833 -0.026183 -0.027766 5 H -0.026670 0.000073 0.351262 -0.026183 0.583258 -0.037758 6 C -0.018844 0.002200 0.315109 -0.027766 -0.037758 5.029767 7 H -0.002361 0.000085 -0.042850 -0.003574 0.005639 0.382941 8 C -0.023983 0.000168 -0.038259 0.004203 -0.003099 0.368222 9 H 0.002821 -0.000068 -0.028405 -0.002598 -0.005241 0.365374 10 H 0.000895 0.000002 -0.005828 -0.000142 0.004697 -0.030794 11 H 0.000225 0.000003 0.004744 -0.000107 -0.000068 -0.032464 12 C -0.006453 0.005386 -0.003446 -0.000145 -0.001403 -0.044161 13 C 0.378580 -0.065965 -0.128746 0.005732 0.002152 0.002916 14 H -0.032610 0.001302 0.007082 -0.000140 -0.000194 -0.000407 15 H 0.003514 -0.000088 -0.000371 0.000013 0.000007 0.004452 7 8 9 10 11 12 1 C -0.002361 -0.023983 0.002821 0.000895 0.000225 -0.006453 2 O 0.000085 0.000168 -0.000068 0.000002 0.000003 0.005386 3 C -0.042850 -0.038259 -0.028405 -0.005828 0.004744 -0.003446 4 H -0.003574 0.004203 -0.002598 -0.000142 -0.000107 -0.000145 5 H 0.005639 -0.003099 -0.005241 0.004697 -0.000068 -0.001403 6 C 0.382941 0.368222 0.365374 -0.030794 -0.032464 -0.044161 7 H 0.573846 -0.040485 -0.034237 0.005606 -0.005369 -0.002748 8 C -0.040485 5.054920 -0.031894 0.355774 0.371953 0.372130 9 H -0.034237 -0.031894 0.594455 -0.004456 -0.001765 0.004728 10 H 0.005606 0.355774 -0.004456 0.595685 -0.036987 -0.033822 11 H -0.005369 0.371953 -0.001765 -0.036987 0.575014 -0.032810 12 C -0.002748 0.372130 0.004728 -0.033822 -0.032810 4.986220 13 C 0.002930 -0.037422 -0.000001 -0.003738 0.002366 0.549369 14 H -0.000086 0.005475 0.000014 -0.000186 -0.000140 -0.046470 15 H 0.000029 -0.051162 -0.000150 0.001946 -0.003776 0.354240 13 14 15 1 C 0.378580 -0.032610 0.003514 2 O -0.065965 0.001302 -0.000088 3 C -0.128746 0.007082 -0.000371 4 H 0.005732 -0.000140 0.000013 5 H 0.002152 -0.000194 0.000007 6 C 0.002916 -0.000407 0.004452 7 H 0.002930 -0.000086 0.000029 8 C -0.037422 0.005475 -0.051162 9 H -0.000001 0.000014 -0.000150 10 H -0.003738 -0.000186 0.001946 11 H 0.002366 -0.000140 -0.003776 12 C 0.549369 -0.046470 0.354240 13 C 5.127811 0.347393 -0.026159 14 H 0.347393 0.580244 -0.007767 15 H -0.026159 -0.007767 0.580552 Mulliken atomic charges: 1 1 C 0.440729 2 O -0.471146 3 C -0.353690 4 H 0.169943 5 H 0.153528 6 C -0.278788 7 H 0.160634 8 C -0.306541 9 H 0.141425 10 H 0.151346 11 H 0.159182 12 C -0.100614 13 C -0.157218 14 H 0.146490 15 H 0.144719 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.440729 2 O -0.471146 3 C -0.030219 4 H 0.000000 5 H 0.000000 6 C 0.023271 7 H 0.000000 8 C 0.003988 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.044105 13 C -0.010728 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.804010 2 O -0.695395 3 C -0.021854 4 H -0.011729 5 H -0.026424 6 C 0.113437 7 H -0.030323 8 C 0.077882 9 H -0.040677 10 H -0.040107 11 H -0.026528 12 C 0.139348 13 C -0.257337 14 H 0.020045 15 H -0.004348 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.804010 2 O -0.695395 3 C -0.060006 4 H 0.000000 5 H 0.000000 6 C 0.042436 7 H 0.000000 8 C 0.011247 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.135000 13 C -0.237292 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 712.8565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7274 Y= 0.0508 Z= 0.1321 Tot= 3.7300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4196 YY= -38.5493 ZZ= -41.4045 XY= -0.4252 XZ= 0.3455 YZ= -0.1464 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6285 YY= 4.2418 ZZ= 1.3866 XY= -0.4252 XZ= 0.3455 YZ= -0.1464 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.8993 YYY= 3.4664 ZZZ= 0.1071 XYY= 2.3286 XXY= 2.0025 XXZ= 0.3784 XZZ= 2.8612 YZZ= -2.4000 YYZ= -0.7623 XYZ= 0.2090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -573.4401 YYYY= -309.9952 ZZZZ= -69.5495 XXXY= -2.3236 XXXZ= 3.5138 YYYX= -2.3891 YYYZ= -0.6474 ZZZX= -0.9318 ZZZY= -0.1848 XXYY= -134.9632 XXZZ= -96.3541 YYZZ= -69.8377 XXYZ= -0.3107 YYXZ= -1.3445 ZZXY= 0.2695 N-N= 2.879910151354D+02 E-N=-1.293324149133D+03 KE= 3.057383848597D+02 Exact polarizability: 81.301 -2.440 61.942 -2.015 -1.123 41.171 Approx polarizability: 137.643 -7.401 81.370 -5.997 -1.713 61.781 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195720 0.000114471 -0.000421543 2 8 -0.000106439 -0.000023102 0.000657910 3 6 -0.000029419 -0.000146109 -0.000215721 4 1 -0.000038528 0.000052783 -0.000090877 5 1 -0.000055430 0.000008212 0.000232862 6 6 0.000016801 0.000042572 -0.000283466 7 1 -0.000034014 -0.000033975 0.000279223 8 6 -0.000031694 -0.000019967 -0.000356694 9 1 -0.000020089 -0.000025035 -0.000096916 10 1 -0.000089140 -0.000025016 0.000228423 11 1 0.000138241 -0.000017998 -0.000050487 12 6 0.000057023 0.000067896 0.000235184 13 6 -0.000008393 0.000032251 0.000282047 14 1 -0.000005976 -0.000036626 -0.000215790 15 1 0.000011337 0.000009644 -0.000184154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657910 RMS 0.000177819 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 287.9910151354 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 287.9910151354 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -308.666450781 A.U. after 10 cycles Convg = 0.2716D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 121 NOA= 26 NOB= 26 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 61.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12643 -10.26579 -10.21563 -10.20460 -10.19875 Alpha occ. eigenvalues -- -10.19283 -10.19031 -1.02464 -0.84057 -0.75967 Alpha occ. eigenvalues -- -0.72731 -0.62329 -0.59590 -0.51595 -0.48936 Alpha occ. eigenvalues -- -0.45512 -0.44400 -0.42713 -0.41219 -0.40447 Alpha occ. eigenvalues -- -0.38415 -0.35251 -0.34045 -0.33677 -0.26916 Alpha occ. eigenvalues -- -0.23624 Alpha virt. eigenvalues -- -0.04815 0.05903 0.08641 0.12402 0.13082 Alpha virt. eigenvalues -- 0.14127 0.15920 0.16650 0.17829 0.18668 Alpha virt. eigenvalues -- 0.20778 0.22015 0.24236 0.28132 0.32256 Alpha virt. eigenvalues -- 0.37313 0.41678 0.50232 0.51117 0.53477 Alpha virt. eigenvalues -- 0.55868 0.56497 0.58414 0.61092 0.62443 Alpha virt. eigenvalues -- 0.64136 0.66090 0.67537 0.68722 0.74235 Alpha virt. eigenvalues -- 0.74645 0.78201 0.82965 0.83707 0.84188 Alpha virt. eigenvalues -- 0.86459 0.87744 0.90148 0.91163 0.91780 Alpha virt. eigenvalues -- 0.94016 0.95078 0.95631 1.03911 1.06631 Alpha virt. eigenvalues -- 1.10426 1.14391 1.17650 1.19785 1.36700 Alpha virt. eigenvalues -- 1.38228 1.41393 1.47038 1.52266 1.56259 Alpha virt. eigenvalues -- 1.63347 1.66835 1.70074 1.76304 1.78662 Alpha virt. eigenvalues -- 1.80057 1.85432 1.88644 1.89245 1.94098 Alpha virt. eigenvalues -- 1.94206 1.96603 1.98894 2.01408 2.08402 Alpha virt. eigenvalues -- 2.13781 2.15351 2.19648 2.28826 2.30631 Alpha virt. eigenvalues -- 2.37115 2.41369 2.45039 2.49185 2.53007 Alpha virt. eigenvalues -- 2.57355 2.61304 2.63302 2.67396 2.75725 Alpha virt. eigenvalues -- 2.96707 3.05828 3.10128 3.96752 4.09574 Alpha virt. eigenvalues -- 4.18134 4.25065 4.39326 4.49282 4.62603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.432818 0.544832 0.330746 -0.023816 -0.025804 -0.018273 2 O 0.544832 8.058336 -0.077270 0.003854 -0.000009 0.002276 3 C 0.330746 -0.077270 5.315583 0.350087 0.356050 0.314040 4 H -0.023816 0.003854 0.350087 0.556443 -0.025050 -0.028856 5 H -0.025804 -0.000009 0.356050 -0.025050 0.557576 -0.036748 6 C -0.018273 0.002276 0.314040 -0.028856 -0.036748 5.034626 7 H -0.002454 0.000080 -0.044144 -0.003632 0.005635 0.378680 8 C -0.023820 0.000168 -0.037851 0.004237 -0.002883 0.367931 9 H 0.002736 -0.000069 -0.027624 -0.002588 -0.005140 0.365974 10 H 0.000855 0.000002 -0.005558 -0.000134 0.004372 -0.029814 11 H 0.000241 0.000003 0.004785 -0.000113 -0.000062 -0.033619 12 C -0.006506 0.005386 -0.003449 -0.000156 -0.001365 -0.043627 13 C 0.378391 -0.066277 -0.128394 0.005866 0.002043 0.001951 14 H -0.032719 0.001376 0.007095 -0.000142 -0.000185 -0.000424 15 H 0.003502 -0.000088 -0.000365 0.000013 0.000006 0.004497 7 8 9 10 11 12 1 C -0.002454 -0.023820 0.002736 0.000855 0.000241 -0.006506 2 O 0.000080 0.000168 -0.000069 0.000002 0.000003 0.005386 3 C -0.044144 -0.037851 -0.027624 -0.005558 0.004785 -0.003449 4 H -0.003632 0.004237 -0.002588 -0.000134 -0.000113 -0.000156 5 H 0.005635 -0.002883 -0.005140 0.004372 -0.000062 -0.001365 6 C 0.378680 0.367931 0.365974 -0.029814 -0.033619 -0.043627 7 H 0.600735 -0.041836 -0.035903 0.005626 -0.005557 -0.002704 8 C -0.041836 5.052190 -0.031151 0.359987 0.369625 0.372755 9 H -0.035903 -0.031151 0.590767 -0.004357 -0.001760 0.004648 10 H 0.005626 0.359987 -0.004357 0.570774 -0.036029 -0.032408 11 H -0.005557 0.369625 -0.001760 -0.036029 0.587925 -0.033688 12 C -0.002704 0.372755 0.004648 -0.032408 -0.033688 4.985926 13 C 0.003127 -0.037655 0.000037 -0.003640 0.002495 0.548886 14 H -0.000090 0.005491 0.000014 -0.000181 -0.000142 -0.046558 15 H 0.000025 -0.050927 -0.000150 0.001831 -0.003836 0.354298 13 14 15 1 C 0.378391 -0.032719 0.003502 2 O -0.066277 0.001376 -0.000088 3 C -0.128394 0.007095 -0.000365 4 H 0.005866 -0.000142 0.000013 5 H 0.002043 -0.000185 0.000006 6 C 0.001951 -0.000424 0.004497 7 H 0.003127 -0.000090 0.000025 8 C -0.037655 0.005491 -0.050927 9 H 0.000037 0.000014 -0.000150 10 H -0.003640 -0.000181 0.001831 11 H 0.002495 -0.000142 -0.003836 12 C 0.548886 -0.046558 0.354298 13 C 5.129936 0.346840 -0.026465 14 H 0.346840 0.582767 -0.007799 15 H -0.026465 -0.007799 0.580537 Mulliken atomic charges: 1 1 C 0.439270 2 O -0.472600 3 C -0.353729 4 H 0.163986 5 H 0.171564 6 C -0.278614 7 H 0.142411 8 C -0.306261 9 H 0.144565 10 H 0.168674 11 H 0.149733 12 C -0.101438 13 C -0.157141 14 H 0.144658 15 H 0.144922 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.439270 2 O -0.472600 3 C -0.018179 4 H 0.000000 5 H 0.000000 6 C 0.008362 7 H 0.000000 8 C 0.012146 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.043485 13 C -0.012483 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.804950 2 O -0.697598 3 C -0.027060 4 H -0.014914 5 H -0.011905 6 C 0.119300 7 H -0.044962 8 C 0.073568 9 H -0.039589 10 H -0.025507 11 H -0.033227 12 C 0.140821 13 C -0.258190 14 H 0.018453 15 H -0.004139 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.804950 2 O -0.697598 3 C -0.053879 4 H 0.000000 5 H 0.000000 6 C 0.034749 7 H 0.000000 8 C 0.014833 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.136682 13 C -0.239737 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 712.8629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7463 Y= 0.0404 Z= 0.5271 Tot= 3.7834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4594 YY= -38.5713 ZZ= -41.3514 XY= -0.4383 XZ= 0.1396 YZ= -0.2988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6654 YY= 4.2228 ZZ= 1.4427 XY= -0.4383 XZ= 0.1396 YZ= -0.2988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.9443 YYY= 3.4220 ZZZ= 1.1354 XYY= 2.2682 XXY= 1.9817 XXZ= 1.3337 XZZ= 2.8428 YZZ= -2.4229 YYZ= -0.1335 XYZ= 0.2463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -574.1807 YYYY= -310.2423 ZZZZ= -69.3322 XXXY= -2.2110 XXXZ= 2.3690 YYYX= -2.3732 YYYZ= -1.0905 ZZZX= -1.6601 ZZZY= -0.9008 XXYY= -135.0353 XXZZ= -96.1470 YYZZ= -69.7873 XXYZ= -0.4322 YYXZ= -1.5479 ZZXY= 0.0636 N-N= 2.879910151354D+02 E-N=-1.293329057219D+03 KE= 3.057381013208D+02 Exact polarizability: 81.337 -2.448 61.978 -1.924 -1.057 41.086 Approx polarizability: 137.649 -7.385 81.421 -5.890 -1.672 61.661 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176637 -0.000168176 0.000438280 2 8 0.000102697 0.000007697 -0.000667700 3 6 0.000044399 0.000125412 0.000203559 4 1 0.000022920 -0.000064168 0.000097233 5 1 0.000020401 -0.000000835 -0.000210460 6 6 -0.000040732 -0.000025806 0.000276604 7 1 0.000038243 0.000052876 -0.000313237 8 6 0.000045864 0.000003743 0.000342406 9 1 0.000014627 0.000031721 0.000078485 10 1 0.000062101 0.000037001 -0.000218257 11 1 -0.000126864 0.000036883 0.000019225 12 6 -0.000045995 -0.000055683 -0.000237470 13 6 -0.000003862 -0.000004785 -0.000262242 14 1 0.000032463 0.000022895 0.000249694 15 1 0.000010376 0.000001225 0.000203881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667700 RMS 0.000178923 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.3088347341D-04 Isotropic polarizability= 61.47 Bohr**3. 1 2 3 1 0.813194D+02 2 -0.244407D+01 0.619629D+02 3 -0.196976D+01 -0.108979D+01 0.411272D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.2947192468D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 37 D= 8.4700314473D-04 Max difference in off-diagonal hyperpolarizabilities= 1.3452426492D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.384938D+02 K= 2 block: 1 2 1 -0.130116D+02 2 0.274099D+02 0.315532D+01 K= 3 block: 1 2 3 1 -0.961555D+01 2 0.223008D+01 -0.947829D+01 3 -0.241035D+02 -0.175835D+02 0.224907D+02 Full mass-weighted force constant matrix: Low frequencies --- -12.7232 -0.0013 0.0004 0.0009 8.5861 17.1595 Low frequencies --- 108.5941 246.5295 311.6249 Diagonal vibrational polarizability: 3.4312404 4.1080255 7.8855366 Diagonal vibrational hyperpolarizability: -53.1769480 -4.5311625 -1.5742701 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 108.5678 246.5287 311.6239 Red. masses -- 3.2127 1.8063 2.5422 Frc consts -- 0.0223 0.0647 0.1455 IR Inten -- 2.7511 0.6065 0.9892 Raman Activ -- 0.2675 1.2579 2.9188 Depolar (P) -- 0.7479 0.6422 0.7054 Depolar (U) -- 0.8558 0.7821 0.8272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.01 -0.01 0.02 0.02 -0.01 -0.15 2 8 0.03 0.04 0.24 -0.02 -0.04 -0.01 0.04 0.01 0.09 3 6 0.01 -0.04 -0.19 -0.05 0.04 0.11 -0.01 0.05 0.02 4 1 -0.02 0.03 -0.41 0.00 -0.03 0.33 -0.04 -0.04 0.17 5 1 0.17 -0.25 -0.21 -0.27 0.21 0.11 0.00 0.24 0.04 6 6 -0.07 0.02 0.01 0.07 0.07 -0.14 -0.01 -0.01 0.02 7 1 -0.23 0.08 0.00 0.25 0.37 -0.12 0.00 -0.07 0.01 8 6 0.02 0.00 0.18 0.04 -0.05 0.10 -0.05 0.00 -0.06 9 1 -0.05 0.01 0.04 0.06 0.00 -0.46 0.01 -0.01 0.06 10 1 0.30 0.01 0.27 0.26 -0.19 0.15 -0.39 -0.06 -0.18 11 1 -0.12 -0.02 0.42 -0.08 -0.04 0.29 0.13 0.13 -0.33 12 6 0.00 0.00 -0.06 -0.02 -0.01 0.02 0.02 -0.02 0.23 13 6 -0.01 -0.01 -0.19 -0.02 -0.01 -0.09 -0.01 -0.03 -0.20 14 1 -0.01 -0.03 -0.31 -0.03 -0.01 -0.21 -0.03 -0.01 -0.14 15 1 0.00 0.00 -0.12 -0.03 -0.03 0.00 0.04 0.00 0.64 4 5 6 A A A Frequencies -- 423.8101 466.5489 486.4915 Red. masses -- 2.9175 5.1347 3.2049 Frc consts -- 0.3087 0.6585 0.4469 IR Inten -- 6.3619 2.1751 6.8804 Raman Activ -- 1.3150 3.3036 2.1759 Depolar (P) -- 0.6814 0.5087 0.7196 Depolar (U) -- 0.8105 0.6744 0.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.07 0.24 -0.02 -0.02 -0.04 -0.07 -0.05 2 8 0.00 0.15 -0.05 0.27 0.07 -0.02 -0.03 0.26 0.00 3 6 0.07 -0.18 0.07 -0.06 0.14 -0.02 -0.12 -0.10 0.03 4 1 -0.06 -0.15 -0.21 -0.26 -0.10 0.21 -0.12 -0.25 0.39 5 1 0.17 -0.43 0.04 -0.16 0.38 0.00 -0.34 0.24 0.06 6 6 0.07 0.14 0.04 -0.16 0.11 -0.01 -0.11 -0.11 -0.07 7 1 0.24 0.36 0.06 -0.20 0.20 -0.01 -0.16 -0.25 -0.08 8 6 -0.06 0.10 0.00 -0.26 -0.01 0.05 0.11 0.01 -0.01 9 1 -0.03 0.12 -0.26 0.02 -0.02 -0.05 -0.20 0.00 0.10 10 1 -0.29 0.12 -0.07 -0.16 0.03 0.09 0.31 -0.02 0.05 11 1 0.06 0.04 -0.21 -0.29 0.04 0.11 0.00 0.11 0.19 12 6 -0.04 0.04 0.01 -0.03 -0.19 -0.08 0.12 0.00 0.00 13 6 -0.06 -0.17 -0.06 0.01 -0.15 0.10 0.09 -0.07 0.03 14 1 0.04 -0.25 -0.20 -0.17 -0.03 0.12 0.23 -0.15 0.15 15 1 0.09 0.11 -0.07 0.11 -0.12 -0.26 0.14 0.01 0.11 7 8 9 A A A Frequencies -- 594.2481 712.8685 746.2364 Red. masses -- 2.4466 2.9618 1.4766 Frc consts -- 0.5090 0.8868 0.4845 IR Inten -- 2.2657 0.8786 11.5349 Raman Activ -- 5.2735 5.5818 5.1258 Depolar (P) -- 0.7436 0.1830 0.4431 Depolar (U) -- 0.8530 0.3093 0.6141 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.20 0.13 -0.02 0.14 0.04 0.04 0.01 2 8 -0.01 0.03 -0.06 0.15 -0.03 -0.04 0.04 0.00 -0.02 3 6 -0.08 0.02 0.02 0.01 -0.09 0.01 -0.05 -0.06 0.09 4 1 0.02 0.21 -0.26 0.04 -0.13 0.13 -0.09 0.05 -0.23 5 1 -0.10 -0.38 -0.03 -0.28 -0.13 -0.01 0.12 -0.35 0.07 6 6 -0.09 -0.05 -0.04 -0.03 -0.06 -0.10 -0.06 -0.01 0.02 7 1 -0.08 0.00 -0.03 -0.22 -0.47 -0.12 0.15 0.11 0.04 8 6 -0.02 -0.05 0.01 0.02 0.05 -0.05 -0.02 -0.02 -0.05 9 1 -0.05 -0.09 -0.07 -0.09 0.09 0.35 -0.13 -0.03 -0.21 10 1 -0.27 -0.11 -0.07 0.23 -0.19 -0.01 0.21 0.10 0.04 11 1 0.13 0.19 -0.17 -0.13 0.01 0.18 -0.14 -0.05 0.15 12 6 0.11 -0.10 0.08 -0.14 0.18 0.08 0.00 -0.03 -0.06 13 6 0.10 0.06 -0.08 -0.12 0.03 -0.05 0.02 0.07 -0.07 14 1 0.01 0.07 -0.56 -0.15 0.04 -0.25 -0.04 0.17 0.47 15 1 0.05 -0.14 -0.26 -0.15 0.18 0.05 -0.02 -0.04 0.55 10 11 12 A A A Frequencies -- 771.8866 866.2983 900.7836 Red. masses -- 2.2755 2.7058 1.5229 Frc consts -- 0.7988 1.1964 0.7281 IR Inten -- 11.4564 1.3564 10.8985 Raman Activ -- 6.0401 5.2268 1.1385 Depolar (P) -- 0.2248 0.1860 0.7162 Depolar (U) -- 0.3671 0.3136 0.8347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.13 0.03 -0.01 -0.02 0.01 0.00 0.12 2 8 -0.07 0.00 -0.03 0.04 0.01 0.00 -0.01 0.00 -0.03 3 6 0.03 0.17 -0.01 -0.14 -0.01 -0.02 0.02 -0.03 -0.09 4 1 0.06 0.26 -0.17 -0.40 -0.14 -0.11 0.15 -0.10 0.27 5 1 -0.03 -0.09 -0.05 -0.14 -0.07 -0.03 -0.38 0.16 -0.09 6 6 0.05 0.09 -0.03 0.02 0.17 0.08 0.02 -0.01 0.00 7 1 -0.12 -0.30 -0.05 -0.07 0.03 0.07 -0.29 0.18 -0.02 8 6 0.01 0.03 -0.07 0.25 -0.04 -0.04 0.02 0.00 0.10 9 1 0.19 0.12 0.41 -0.16 0.34 0.23 0.10 -0.06 0.01 10 1 0.34 -0.06 0.02 0.04 -0.03 -0.10 -0.34 0.26 0.02 11 1 -0.17 0.00 0.22 0.34 -0.11 -0.20 0.22 -0.10 -0.25 12 6 0.02 -0.07 0.00 -0.05 -0.13 0.01 0.00 0.00 -0.07 13 6 -0.01 -0.18 -0.06 -0.08 0.01 0.02 -0.01 0.02 -0.07 14 1 0.03 -0.19 0.20 -0.26 0.12 -0.08 0.03 0.04 0.37 15 1 0.17 0.01 0.37 -0.29 -0.26 -0.06 -0.03 -0.01 0.30 13 14 15 A A A Frequencies -- 952.2647 995.4472 1021.3946 Red. masses -- 2.1884 2.7457 1.2284 Frc consts -- 1.1692 1.6030 0.7550 IR Inten -- 8.1161 3.3312 0.6087 Raman Activ -- 1.9890 2.0900 0.3296 Depolar (P) -- 0.7377 0.6899 0.3710 Depolar (U) -- 0.8491 0.8165 0.5412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 2 8 -0.02 -0.03 0.01 0.06 0.00 -0.01 0.00 0.00 0.00 3 6 0.15 -0.06 0.03 -0.08 0.16 0.00 0.00 0.01 0.02 4 1 0.42 0.04 0.21 0.08 0.35 -0.18 0.01 0.05 -0.04 5 1 0.12 0.12 0.05 0.21 0.01 0.00 0.06 -0.03 0.02 6 6 -0.08 -0.02 -0.06 -0.09 -0.17 0.02 -0.01 -0.01 -0.01 7 1 -0.09 0.05 -0.06 0.18 0.26 0.05 0.02 -0.04 -0.01 8 6 0.06 0.16 -0.02 0.17 0.02 0.02 0.02 0.00 0.02 9 1 -0.33 0.12 -0.11 -0.13 -0.26 -0.44 -0.05 0.02 0.00 10 1 0.11 0.29 0.02 -0.06 0.26 -0.02 -0.04 -0.14 -0.02 11 1 0.03 0.45 0.09 0.26 0.04 -0.13 0.05 0.08 -0.02 12 6 -0.01 -0.17 0.01 -0.06 0.11 -0.02 0.00 0.01 0.08 13 6 -0.07 -0.02 0.02 -0.09 -0.17 0.03 -0.02 -0.02 -0.10 14 1 -0.35 0.14 -0.07 0.00 -0.24 -0.07 0.01 0.04 0.72 15 1 -0.03 -0.19 -0.01 -0.03 0.12 0.12 -0.02 -0.01 -0.64 16 17 18 A A A Frequencies -- 1068.8485 1085.3248 1145.4945 Red. masses -- 1.8309 1.9903 1.3436 Frc consts -- 1.2324 1.3813 1.0388 IR Inten -- 0.3781 0.4703 24.5618 Raman Activ -- 5.6082 2.7420 1.0997 Depolar (P) -- 0.7483 0.4759 0.7406 Depolar (U) -- 0.8560 0.6449 0.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 -0.01 0.00 -0.12 0.00 -0.12 0.04 2 8 0.01 0.00 0.01 0.02 0.00 0.02 0.00 0.01 0.00 3 6 -0.11 -0.01 0.01 0.02 0.02 0.15 0.04 0.05 0.01 4 1 -0.22 -0.02 -0.13 0.22 0.28 -0.15 -0.22 -0.10 -0.06 5 1 -0.30 -0.27 -0.04 -0.04 -0.40 0.08 0.26 0.09 0.04 6 6 0.16 -0.09 -0.03 -0.02 0.04 -0.14 -0.04 0.01 -0.04 7 1 0.17 -0.21 -0.03 -0.27 -0.23 -0.16 0.05 -0.08 -0.03 8 6 -0.03 0.13 0.06 0.02 -0.03 0.13 0.01 0.01 0.02 9 1 0.46 -0.25 0.09 -0.10 0.20 0.25 0.28 -0.17 0.03 10 1 -0.05 0.32 0.07 -0.37 -0.27 -0.02 -0.06 -0.04 -0.01 11 1 0.01 0.34 0.05 0.22 0.04 -0.20 0.07 0.51 0.05 12 6 0.00 -0.05 0.00 -0.01 0.02 -0.10 -0.03 -0.01 -0.03 13 6 -0.03 -0.01 0.01 0.00 -0.02 0.05 0.00 0.07 -0.01 14 1 -0.28 0.15 0.04 0.05 -0.05 0.04 0.28 -0.11 0.02 15 1 0.10 0.00 -0.05 0.06 0.06 0.14 -0.52 -0.27 0.09 19 20 21 A A A Frequencies -- 1173.1400 1246.8577 1271.7945 Red. masses -- 1.2083 1.3544 1.6790 Frc consts -- 0.9798 1.2406 1.6000 IR Inten -- 4.9552 15.8576 26.1136 Raman Activ -- 3.6453 27.8198 3.9150 Depolar (P) -- 0.5793 0.5517 0.5879 Depolar (U) -- 0.7336 0.7111 0.7405 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.06 0.00 0.08 0.00 0.00 0.19 -0.03 2 8 -0.01 0.00 -0.01 0.03 -0.01 0.00 -0.01 -0.03 0.01 3 6 -0.02 -0.02 -0.05 -0.06 -0.03 -0.05 0.08 -0.03 0.01 4 1 -0.20 -0.16 0.00 0.22 0.12 0.04 -0.33 -0.31 0.02 5 1 0.35 0.30 0.02 -0.12 0.03 -0.04 -0.32 -0.15 -0.03 6 6 0.01 -0.01 -0.01 0.08 -0.02 0.02 -0.03 0.01 0.05 7 1 0.36 -0.24 0.01 0.32 -0.19 0.03 -0.15 0.19 0.05 8 6 0.00 0.02 0.07 -0.04 0.05 0.03 0.02 -0.05 -0.03 9 1 -0.19 0.11 -0.01 -0.37 0.26 0.00 0.16 -0.14 -0.04 10 1 -0.15 -0.46 -0.04 -0.05 0.00 0.02 0.03 -0.30 -0.06 11 1 0.09 0.18 -0.04 -0.05 0.01 0.03 0.04 0.47 0.06 12 6 0.01 0.00 -0.07 -0.05 -0.04 0.00 -0.02 0.02 -0.03 13 6 -0.02 -0.01 -0.01 0.03 -0.01 0.00 -0.03 -0.06 0.01 14 1 -0.22 0.12 0.04 0.53 -0.33 0.02 0.28 -0.27 0.02 15 1 0.28 0.14 0.15 -0.34 -0.19 0.03 0.12 0.09 0.03 22 23 24 A A A Frequencies -- 1283.8930 1366.9944 1388.1650 Red. masses -- 1.2851 1.4916 1.5816 Frc consts -- 1.2481 1.6422 1.7957 IR Inten -- 5.4994 6.5732 1.0275 Raman Activ -- 7.7188 3.9780 5.8923 Depolar (P) -- 0.6761 0.6808 0.4677 Depolar (U) -- 0.8067 0.8101 0.6373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.02 0.00 -0.07 -0.01 0.00 0.01 0.00 2 8 0.01 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 3 6 -0.02 0.01 -0.04 0.14 0.12 -0.01 0.02 0.03 0.02 4 1 0.46 0.27 0.09 -0.36 -0.20 -0.06 -0.24 -0.13 -0.01 5 1 -0.37 -0.14 -0.08 -0.53 -0.28 -0.11 0.09 -0.06 0.02 6 6 -0.01 0.01 0.10 -0.04 -0.04 0.01 0.02 -0.08 -0.01 7 1 0.12 0.15 0.12 0.39 -0.17 0.03 -0.33 0.23 -0.03 8 6 0.00 0.02 -0.03 0.00 0.00 0.02 0.01 0.20 0.00 9 1 0.06 -0.08 -0.05 -0.39 0.15 -0.10 0.05 -0.12 -0.07 10 1 0.04 -0.56 -0.09 -0.07 0.10 0.02 -0.01 -0.55 -0.09 11 1 -0.01 0.28 0.06 -0.01 -0.14 0.00 -0.06 -0.55 -0.06 12 6 0.01 0.01 -0.03 0.01 -0.01 0.00 -0.01 -0.05 0.00 13 6 0.00 0.02 0.01 0.00 0.02 0.00 0.03 0.00 0.00 14 1 -0.18 0.14 0.02 -0.07 0.07 -0.01 0.05 -0.02 0.00 15 1 -0.05 -0.02 0.05 0.01 -0.01 -0.01 -0.19 -0.15 0.04 25 26 27 A A A Frequencies -- 1396.9947 1426.3035 1488.7220 Red. masses -- 1.5067 1.6859 1.0892 Frc consts -- 1.7324 2.0207 1.4223 IR Inten -- 9.8505 14.4040 3.7903 Raman Activ -- 0.9072 7.6193 19.9517 Depolar (P) -- 0.6630 0.5525 0.7492 Depolar (U) -- 0.7973 0.7118 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 0.01 0.07 -0.01 0.00 0.01 0.00 2 8 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.06 0.01 0.00 -0.01 0.01 -0.03 0.05 -0.04 4 1 -0.15 0.01 -0.06 -0.09 -0.05 -0.05 0.05 -0.21 0.62 5 1 0.09 0.00 0.01 -0.01 0.05 0.01 0.32 -0.55 -0.07 6 6 0.15 -0.09 0.01 0.05 -0.01 0.00 0.00 0.01 0.00 7 1 -0.52 0.36 -0.02 -0.13 0.01 -0.01 0.03 -0.01 0.00 8 6 -0.03 -0.04 -0.02 -0.04 -0.05 0.00 -0.03 -0.01 0.01 9 1 -0.47 0.31 -0.01 -0.15 0.11 -0.03 -0.01 0.02 0.01 10 1 0.04 0.00 0.00 -0.05 0.02 0.01 0.26 0.00 0.09 11 1 -0.03 0.39 0.08 -0.06 0.11 0.05 0.14 0.04 -0.24 12 6 -0.02 -0.01 0.00 0.07 0.12 -0.01 0.01 0.01 0.00 13 6 -0.02 0.05 0.00 0.10 -0.14 0.00 0.00 -0.01 0.00 14 1 0.05 0.01 0.00 -0.51 0.25 0.02 -0.02 0.00 0.00 15 1 0.17 0.09 0.00 -0.67 -0.26 0.05 -0.04 -0.02 0.00 28 29 30 A A A Frequencies -- 1502.3180 1527.0510 1692.7792 Red. masses -- 1.0870 1.0949 6.3292 Frc consts -- 1.4455 1.5043 10.6856 IR Inten -- 7.2320 2.8794 11.9135 Raman Activ -- 27.8804 9.3296 29.6713 Depolar (P) -- 0.5339 0.6392 0.1601 Depolar (U) -- 0.6961 0.7799 0.2761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 0.00 3 6 0.02 -0.02 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 4 1 -0.03 0.08 -0.26 -0.02 0.01 -0.07 0.00 0.02 -0.02 5 1 -0.15 0.21 0.03 -0.03 0.07 0.01 0.01 0.00 0.00 6 6 0.00 0.01 0.01 -0.03 -0.06 -0.05 0.02 -0.01 0.00 7 1 -0.09 -0.15 0.00 0.37 0.58 0.02 -0.01 0.05 -0.01 8 6 -0.07 0.01 0.03 -0.02 0.00 0.00 -0.06 -0.01 0.00 9 1 -0.03 -0.04 -0.17 0.03 0.12 0.67 -0.08 0.08 0.06 10 1 0.59 -0.07 0.20 0.14 0.00 0.05 -0.15 -0.07 -0.04 11 1 0.32 0.04 -0.54 0.07 0.00 -0.14 -0.17 -0.22 0.13 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.50 0.05 -0.03 13 6 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.46 0.06 0.02 14 1 0.01 -0.02 0.00 -0.02 0.01 0.00 0.08 -0.37 0.01 15 1 -0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.26 -0.41 0.04 31 32 33 A A A Frequencies -- 1782.0983 3004.2281 3021.6496 Red. masses -- 11.2162 1.0714 1.0705 Frc consts -- 20.9875 5.6972 5.7586 IR Inten -- 226.1954 19.0546 10.0856 Raman Activ -- 46.9756 148.3062 92.4470 Depolar (P) -- 0.3612 0.2021 0.2120 Depolar (U) -- 0.5307 0.3363 0.3498 Atom AN X Y Z X Y Z X Y Z 1 6 0.76 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.49 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.07 4 1 0.20 0.16 -0.05 0.00 0.00 0.00 0.12 -0.17 -0.10 5 1 -0.03 -0.01 0.00 0.00 -0.01 0.04 -0.08 -0.10 0.95 6 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.04 0.01 0.01 0.01 0.00 -0.11 0.01 0.01 -0.17 8 6 0.00 0.00 0.00 0.04 0.01 -0.07 0.00 0.00 0.00 9 1 -0.01 -0.01 0.02 0.03 0.04 -0.01 0.01 0.02 0.00 10 1 -0.01 0.01 -0.01 -0.27 -0.11 0.92 0.01 0.01 -0.05 11 1 -0.01 0.00 0.01 -0.16 0.03 -0.13 0.03 0.00 0.02 12 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.10 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.24 -0.18 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3047.1709 3067.2208 3091.7249 Red. masses -- 1.0640 1.0874 1.1028 Frc consts -- 5.8207 6.0274 6.2107 IR Inten -- 23.8060 39.0776 36.5143 Raman Activ -- 55.4254 129.5959 92.5770 Depolar (P) -- 0.4415 0.2942 0.5161 Depolar (U) -- 0.6126 0.4547 0.6808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 4 1 0.05 -0.09 -0.04 0.02 -0.03 -0.02 -0.04 0.06 0.03 5 1 -0.01 -0.01 0.12 0.00 0.00 0.00 0.01 0.01 -0.09 6 6 -0.02 -0.03 -0.05 -0.01 -0.02 -0.02 -0.04 -0.06 0.06 7 1 -0.07 -0.04 0.78 -0.02 -0.01 0.24 0.04 0.01 -0.51 8 6 0.02 0.00 0.01 -0.06 0.01 -0.05 0.00 0.00 0.01 9 1 0.26 0.40 -0.13 0.12 0.19 -0.06 0.44 0.69 -0.19 10 1 0.01 0.00 0.00 -0.07 -0.02 0.18 0.03 0.01 -0.10 11 1 -0.28 0.04 -0.18 0.77 -0.12 0.48 -0.04 0.01 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3113.7133 3162.2051 3202.6884 Red. masses -- 1.0930 1.0879 1.0949 Frc consts -- 6.2437 6.4097 6.6167 IR Inten -- 17.1022 16.8252 12.9510 Raman Activ -- 86.8614 106.6974 134.9783 Depolar (P) -- 0.3861 0.3988 0.2072 Depolar (U) -- 0.5571 0.5702 0.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.50 0.75 0.34 0.01 -0.01 0.00 0.00 0.01 0.00 5 1 -0.01 -0.04 0.22 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.01 0.00 0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.04 -0.07 0.00 -0.02 0.02 0.00 13 6 0.00 0.00 0.00 0.01 0.02 0.00 0.05 0.07 -0.01 14 1 0.00 0.00 0.00 -0.14 -0.22 0.02 -0.52 -0.80 0.09 15 1 -0.01 0.01 0.00 -0.45 0.85 -0.01 0.12 -0.22 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 96.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 379.45016 715.319551035.98059 X 0.99998 0.00649 0.00173 Y -0.00649 0.99998 -0.00276 Z -0.00175 0.00275 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22826 0.12108 0.08361 Rotational constants (GHZ): 4.75620 2.52299 1.74206 Zero-point vibrational energy 335925.6 (Joules/Mol) 80.28815 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 156.20 354.70 448.36 609.77 671.26 (Kelvin) 699.95 854.99 1025.66 1073.67 1110.57 1246.41 1296.03 1370.09 1432.22 1469.56 1537.83 1561.54 1648.11 1687.88 1793.95 1829.83 1847.23 1966.80 1997.26 2009.96 2052.13 2141.94 2161.50 2197.08 2435.53 2564.04 4322.41 4347.47 4384.19 4413.04 4448.30 4479.93 4549.70 4607.95 Zero-point correction= 0.127947 (Hartree/Particle) Thermal correction to Energy= 0.134032 Thermal correction to Enthalpy= 0.134976 Thermal correction to Gibbs Free Energy= 0.098043 Sum of electronic and zero-point Energies= -308.538185 Sum of electronic and thermal Energies= -308.532101 Sum of electronic and thermal Enthalpies= -308.531156 Sum of electronic and thermal Free Energies= -308.568089 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.106 23.133 77.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.598 Rotational 0.889 2.981 27.133 Vibrational 82.329 17.171 11.000 Vibration 1 0.606 1.942 3.294 Vibration 2 0.661 1.769 1.755 Vibration 3 0.700 1.652 1.354 Vibration 4 0.786 1.418 0.879 Vibration 5 0.824 1.324 0.747 Vibration 6 0.842 1.280 0.693 Vibration 7 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.800367D-45 -45.096711 -103.839014 Total V=0 0.568650D+14 13.754845 31.671700 Vib (Bot) 0.113943D-57 -57.943313 -133.419408 Vib (Bot) 1 0.188706D+01 0.275785 0.635019 Vib (Bot) 2 0.792974D+00 -0.100741 -0.231965 Vib (Bot) 3 0.606226D+00 -0.217366 -0.500503 Vib (Bot) 4 0.413102D+00 -0.383943 -0.884060 Vib (Bot) 5 0.362585D+00 -0.440590 -1.014496 Vib (Bot) 6 0.341862D+00 -0.466149 -1.073349 Vib (Bot) 7 0.252760D+00 -0.597291 -1.375313 Vib (V=0) 0.809549D+01 0.908243 2.091307 Vib (V=0) 1 0.245218D+01 0.389552 0.896976 Vib (V=0) 2 0.143745D+01 0.157592 0.362869 Vib (V=0) 3 0.128582D+01 0.109179 0.251395 Vib (V=0) 4 0.114858D+01 0.060160 0.138525 Vib (V=0) 5 0.111763D+01 0.048298 0.111211 Vib (V=0) 6 0.110570D+01 0.043636 0.100476 Vib (V=0) 7 0.106026D+01 0.025411 0.058511 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370043D+08 7.568252 17.426545 Rotational 0.189823D+06 5.278350 12.153849 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028429 -0.000004501 0.000008867 2 8 0.000007025 0.000004802 -0.000001705 3 6 0.000011624 -0.000003351 0.000006826 4 1 0.000005140 -0.000002797 -0.000008127 5 1 -0.000004955 0.000003807 -0.000017082 6 6 -0.000011063 0.000014866 -0.000009298 7 1 -0.000009443 0.000000700 0.000001445 8 6 0.000009087 -0.000000388 0.000002888 9 1 -0.000004892 0.000008440 -0.000001938 10 1 -0.000007390 0.000007590 -0.000010408 11 1 -0.000011292 0.000010762 0.000008395 12 6 -0.000005736 0.000001256 0.000006047 13 6 -0.000012087 -0.000012264 -0.000007692 14 1 0.000009388 -0.000017565 0.000011589 15 1 -0.000003834 -0.000011357 0.000010193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028429 RMS 0.000009496 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000028( 1) -0.000005( 16) 0.000009( 31) 2 O 0.000007( 2) 0.000005( 17) -0.000002( 32) 3 C 0.000012( 3) -0.000003( 18) 0.000007( 33) 4 H 0.000005( 4) -0.000003( 19) -0.000008( 34) 5 H -0.000005( 5) 0.000004( 20) -0.000017( 35) 6 C -0.000011( 6) 0.000015( 21) -0.000009( 36) 7 H -0.000009( 7) 0.000001( 22) 0.000001( 37) 8 C 0.000009( 8) 0.000000( 23) 0.000003( 38) 9 H -0.000005( 9) 0.000008( 24) -0.000002( 39) 10 H -0.000007( 10) 0.000008( 25) -0.000010( 40) 11 H -0.000011( 11) 0.000011( 26) 0.000008( 41) 12 C -0.000006( 12) 0.000001( 27) 0.000006( 42) 13 C -0.000012( 13) -0.000012( 28) -0.000008( 43) 14 H 0.000009( 14) -0.000018( 29) 0.000012( 44) 15 H -0.000004( 15) -0.000011( 30) 0.000010( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000028429 RMS 0.000009496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00180 0.00400 0.01138 0.01492 0.03080 Eigenvalues --- 0.03257 0.04327 0.04586 0.04835 0.05148 Eigenvalues --- 0.05166 0.05711 0.07130 0.07629 0.07876 Eigenvalues --- 0.08512 0.09065 0.12115 0.13788 0.14831 Eigenvalues --- 0.19277 0.19586 0.20221 0.25411 0.29886 Eigenvalues --- 0.38328 0.39118 0.52958 0.57416 0.64641 Eigenvalues --- 0.72929 0.76787 0.78282 0.81588 0.85357 Eigenvalues --- 0.88586 0.97416 1.40004 1.60871 Angle between quadratic step and forces= 66.40 degrees. Linear search not attempted -- first point. TrRot= 0.000021 0.000662 0.000068 -1.481739 -0.000365 1.481756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.07025 0.00003 0.00000 0.00014 0.00009 -0.07016 Y1 -0.22474 0.00000 0.00000 0.00091 0.00235 -0.22239 Z1 2.14841 0.00001 0.00000 0.00012 0.00027 2.14868 X2 -0.09034 0.00001 0.00000 -0.00012 -0.00024 -0.09057 Y2 -0.23718 0.00000 0.00000 0.00574 0.00802 -0.22916 Z2 4.45778 0.00000 0.00000 0.00013 0.00028 4.45806 X3 2.38668 0.00001 0.00000 -0.00021 -0.00020 2.38648 Y3 -0.25859 0.00000 0.00000 -0.00213 -0.00120 -0.25979 Z3 0.63741 0.00001 0.00000 -0.00020 0.00004 0.63745 X4 3.88073 0.00001 0.00000 0.00152 0.00147 3.88220 Y4 0.55722 0.00000 0.00000 -0.00505 -0.00367 0.55355 Z4 1.81157 -0.00001 0.00000 -0.00041 -0.00042 1.81115 X5 2.88657 0.00000 0.00000 -0.00358 -0.00353 2.88304 Y5 -2.25522 0.00000 0.00000 -0.00268 -0.00185 -2.25707 Z5 0.32831 -0.00002 0.00000 -0.00211 -0.00112 0.32719 X6 2.12736 -0.00001 0.00000 0.00021 0.00028 2.12764 Y6 1.09433 0.00001 0.00000 -0.00014 -0.00014 1.09418 Z6 -1.91515 -0.00001 0.00000 0.00073 0.00047 -1.91468 X7 1.79535 -0.00001 0.00000 0.00076 0.00078 1.79613 Y7 3.11515 0.00000 0.00000 -0.00032 -0.00020 3.11494 Z7 -1.58125 0.00000 0.00000 0.00232 0.00132 -1.57993 X8 -0.09143 0.00001 0.00000 -0.00004 0.00010 -0.09133 Y8 0.02499 0.00000 0.00000 0.00159 0.00100 0.02598 Z8 -3.44992 0.00000 0.00000 -0.00012 -0.00006 -3.44998 X9 3.88880 0.00000 0.00000 0.00019 0.00029 3.88909 Y9 0.94714 0.00001 0.00000 0.00022 -0.00014 0.94700 Z9 -2.99487 0.00000 0.00000 0.00065 0.00050 -2.99436 X10 0.39682 -0.00001 0.00000 0.00009 0.00027 0.39709 Y10 -1.85250 0.00001 0.00000 0.00305 0.00219 -1.85031 Z10 -4.21019 -0.00001 0.00000 -0.00363 -0.00287 -4.21306 X11 -0.47147 -0.00001 0.00000 -0.00100 -0.00084 -0.47231 Y11 1.21171 0.00001 0.00000 0.00436 0.00315 1.21487 Z11 -5.10805 0.00001 0.00000 0.00205 0.00166 -5.10639 X12 -2.45130 -0.00001 0.00000 0.00031 0.00039 -2.45090 Y12 -0.20939 0.00000 0.00000 -0.00164 -0.00170 -0.21109 Z12 -1.87771 0.00001 0.00000 -0.00005 0.00001 -1.87769 X13 -2.43993 -0.00001 0.00000 0.00022 0.00022 -2.43970 Y13 -0.27351 -0.00001 0.00000 -0.00202 -0.00115 -0.27467 Z13 0.66138 -0.00001 0.00000 -0.00008 0.00001 0.66139 X14 -4.17731 0.00001 0.00000 0.00035 0.00032 -4.17700 Y14 -0.40804 -0.00002 0.00000 -0.00384 -0.00261 -0.41065 Z14 1.74915 0.00001 0.00000 -0.00010 -0.00002 1.74913 X15 -4.24368 0.00000 0.00000 0.00048 0.00060 -4.24307 Y15 -0.33651 -0.00001 0.00000 -0.00360 -0.00406 -0.34057 Z15 -2.88354 0.00001 0.00000 -0.00012 -0.00007 -2.88361 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008024 0.001800 NO RMS Displacement 0.001905 0.001200 NO Predicted change in Energy=-9.377861D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H8O1|PCUSER|17-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||2-Cyclohexene-1-one||0,1|C,-0.037 1731868,-0.1189263285,1.1368913536|O,-0.0478032095,-0.1255107046,2.358 9568023|C,1.2629765408,-0.1368400574,0.3373049979|H,2.0535955565,0.294 8665946,0.9586395507|H,1.5275061267,-1.1934103937,0.1737340574|C,1.125 7511513,0.5790928631,-1.0134524222|H,0.95006056,1.6484657555,-0.836761 3669|C,-0.0483818812,0.0132220016,-1.8256164904|H,2.0578665869,0.50120 2765,-1.5848150368|H,0.2099867599,-0.9803023905,-2.2279355641|H,-0.249 4937045,0.6412099033,-2.7030651684|C,-1.2971694333,-0.1108027742,-0.99 36402555|C,-1.2911529405,-0.1447367341,0.3499864821|H,-2.2105398042,-0 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00813,0.00000496,-0.00000381,0.00001708,0.00001106,-0.00001487,0.00000 930,0.00000944,-0.00000070,-0.00000144,-0.00000909,0.00000039,-0.00000 289,0.00000489,-0.00000844,0.00000194,0.00000739,-0.00000759,0.0000104 1,0.00001129,-0.00001076,-0.00000839,0.00000574,-0.00000126,-0.0000060 5,0.00001209,0.00001226,0.00000769,-0.00000939,0.00001757,-0.00001159, 0.00000383,0.00001136,-0.00001019|||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 51 minutes 26.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 13:52:35 2010.