Entering Gaussian System, Link 0=g03 Input=b0001.gjf Output=b0001.log Initial command: l1.exe .\gxx.inp b0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 480. 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 09-Jan-2011 ********************************************* %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; -------------------------- Cyclohexanecarboxylic acid -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.36155 -0.00208 0.37093 H 0.32472 0.23438 1.44402 C -0.26 1.19662 -0.39074 H 0.28918 2.11365 -0.15064 H -0.14466 1.02558 -1.47073 C -1.75011 1.35389 -0.05371 H -1.85242 1.63186 1.00568 C -2.53187 0.0582 -0.31651 H -2.17446 2.18174 -0.63571 H -2.52692 -0.15415 -1.3958 H -3.58277 0.18454 -0.02718 C -1.9112 -1.12909 0.435 H -2.45052 -2.05432 0.19682 H -2.0271 -0.97191 1.51788 C -0.42159 -1.29648 0.10073 H -0.30062 -1.56485 -0.9563 H 0.01223 -2.12192 0.67746 C 1.82395 -0.15008 -0.00011 O 2.30065 -1.00643 -0.71308 O 2.58381 0.83527 0.54923 H 3.49326 0.67888 0.2318 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 0.361550 -0.002085 0.370932 2 1 0 0.324724 0.234375 1.444016 3 6 0 -0.259999 1.196616 -0.390739 4 1 0 0.289181 2.113654 -0.150638 5 1 0 -0.144656 1.025584 -1.470731 6 6 0 -1.750109 1.353893 -0.053713 7 1 0 -1.852416 1.631863 1.005677 8 6 0 -2.531871 0.058196 -0.316507 9 1 0 -2.174459 2.181743 -0.635714 10 1 0 -2.526922 -0.154153 -1.395804 11 1 0 -3.582772 0.184540 -0.027178 12 6 0 -1.911199 -1.129092 0.434995 13 1 0 -2.450518 -2.054323 0.196824 14 1 0 -2.027100 -0.971905 1.517880 15 6 0 -0.421590 -1.296481 0.100735 16 1 0 -0.300623 -1.564849 -0.956300 17 1 0 0.012229 -2.121917 0.677462 18 6 0 1.823953 -0.150076 -0.000113 19 8 0 2.300651 -1.006435 -0.713083 20 8 0 2.583808 0.835270 0.549230 21 1 0 3.493258 0.678878 0.231798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099445 0.000000 3 C 1.550274 2.152704 0.000000 4 H 2.180281 2.464929 1.095539 0.000000 5 H 2.168887 3.056481 1.099517 1.764867 0.000000 6 C 2.545212 2.793107 1.535822 2.178379 2.166380 7 H 2.823886 2.623939 2.162223 2.481054 3.068650 8 C 2.974574 3.360152 2.542226 3.494389 2.822564 9 H 3.494822 3.789912 2.166944 2.511864 2.480737 10 H 3.389358 4.043194 2.823769 3.824111 2.659433 11 H 3.968752 4.175575 3.492463 4.327673 3.822544 12 C 2.537643 2.806513 2.969380 3.962328 3.375662 13 H 3.485644 3.807308 3.963862 4.999871 4.193276 14 H 2.821646 2.644172 3.386437 4.203545 4.057752 15 C 1.536807 2.169081 2.546212 3.492479 2.817478 16 H 2.154588 3.064275 2.819078 3.811607 2.645621 17 H 2.170179 2.497473 3.496831 4.324641 3.813936 18 C 1.515981 2.116837 2.511777 2.739098 2.724025 19 O 2.438016 3.177573 3.393268 3.754638 3.268433 20 O 2.381467 2.503033 3.016845 2.718344 3.400143 21 H 3.207907 3.421500 3.839602 3.531423 4.031530 6 7 8 9 10 6 C 0.000000 7 H 1.100019 0.000000 8 C 1.535918 2.164777 0.000000 9 H 1.097330 1.760751 2.176944 0.000000 10 H 2.163065 3.067886 1.099999 2.481607 0.000000 11 H 2.174108 2.481062 1.097300 2.518428 1.761440 12 C 2.535745 2.819930 1.536113 3.489606 2.163666 13 H 3.488449 3.820986 2.175514 4.325919 2.480514 14 H 2.820633 2.659412 2.163535 3.821672 3.067263 15 C 2.968721 3.382511 2.542150 3.963956 2.824352 16 H 3.381528 4.059111 2.832327 4.201308 2.672010 17 H 3.965061 4.204223 3.494755 5.002752 3.823326 18 C 3.877978 4.207447 4.372263 4.672116 4.569254 19 O 4.734403 5.211786 4.964270 5.495187 4.949541 20 O 4.406285 4.530230 5.246286 5.085095 5.557128 21 H 5.294343 5.484825 6.081782 5.927411 6.291709 11 12 13 14 15 11 H 0.000000 12 C 2.175636 0.000000 13 H 2.518865 1.097106 0.000000 14 H 2.478848 1.100355 1.759574 0.000000 15 C 3.493259 1.535801 2.167972 2.165944 0.000000 16 H 3.833553 2.172450 2.488237 3.074715 1.097259 17 H 4.329006 2.178088 2.510120 2.487507 1.096430 18 C 5.417137 3.885762 4.683592 4.220227 2.523267 19 O 6.041817 4.367242 4.949707 4.869067 2.856050 20 O 6.227552 4.906817 5.815356 5.046249 3.711863 21 H 7.098003 5.702473 6.542177 5.903681 4.386942 16 17 18 19 20 16 H 0.000000 17 H 1.754246 0.000000 18 C 2.725748 2.762175 0.000000 19 O 2.671630 2.900826 1.211989 0.000000 20 O 4.043159 3.921023 1.360171 2.250664 0.000000 21 H 4.565022 4.490060 1.878172 2.270549 0.975870 21 21 H 0.000000 Stoichiometry C7H12O2 Framework group C1[X(C7H12O2)] Deg. of freedom 57 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 -0.363364 -0.001627 -0.369157 2 1 0 -0.329941 0.227660 -1.443908 3 6 0 0.271241 1.197020 0.381758 4 1 0 -0.271931 2.116777 0.138414 5 1 0 0.159848 1.033818 1.463375 6 6 0 1.760867 1.340450 0.036519 7 1 0 1.860161 1.610818 -1.025123 8 6 0 2.533766 0.040375 0.303870 9 1 0 2.194508 2.168659 0.611114 10 1 0 2.532436 -0.165011 1.384524 11 1 0 3.584194 0.156621 0.008651 12 6 0 1.900176 -1.146801 -0.436955 13 1 0 2.433413 -2.074686 -0.195440 14 1 0 2.012004 -0.997467 -1.521378 15 6 0 0.410958 -1.300365 -0.094418 16 1 0 0.293069 -1.561000 0.964897 17 1 0 -0.032107 -2.126052 -0.663709 18 6 0 -1.825047 -0.135771 0.009907 19 8 0 -2.304924 -0.983783 0.730678 20 8 0 -2.579862 0.851962 -0.542090 21 1 0 -3.488943 0.704740 -0.219260 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1659784 1.0651593 0.8850055 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.686658701627 -0.003074102443 -0.697605395906 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 -0.686658701627 -0.003074102443 -0.697605395906 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 -0.686658701627 -0.003074102443 -0.697605395906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.686658701627 -0.003074102443 -0.697605395906 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.623498700786 0.430214130955 -2.728589837032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.623498700786 0.430214130955 -2.728589837032 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 0.512570903948 2.262039651818 0.721417856210 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 8 SP 3 bf 19 - 22 0.512570903948 2.262039651818 0.721417856210 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 9 SP 1 bf 23 - 26 0.512570903948 2.262039651818 0.721417856210 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 0.512570903948 2.262039651818 0.721417856210 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.513875247720 4.000129527055 0.261565415691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.513875247720 4.000129527055 0.261565415691 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 0.302068635497 1.953632591004 2.765377781516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 0.302068635497 1.953632591004 2.765377781516 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 3.327557086023 2.533083497389 0.069011076742 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 16 SP 3 bf 38 - 41 3.327557086023 2.533083497389 0.069011076742 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 17 SP 1 bf 42 - 45 3.327557086023 2.533083497389 0.069011076742 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 3.327557086023 2.533083497389 0.069011076742 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.515194006181 3.044004392335 -1.937201500452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.515194006181 3.044004392335 -1.937201500452 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 4.788122941225 0.076297084010 0.574231315997 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 22 SP 3 bf 55 - 58 4.788122941225 0.076297084010 0.574231315997 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 23 SP 1 bf 59 - 62 4.788122941225 0.076297084010 0.574231315997 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 4.788122941225 0.076297084010 0.574231315997 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 4.147019986257 4.098171193348 1.154837231611 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 4.147019986257 4.098171193348 1.154837231611 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 4.785610420943 -0.311826137606 2.616371418178 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 4.785610420943 -0.311826137606 2.616371418178 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 6.773144764534 0.295971378215 0.016347908190 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 6.773144764534 0.295971378215 0.016347908190 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 3.590812027842 -2.167139518139 -0.825725225562 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 32 SP 3 bf 76 - 79 3.590812027842 -2.167139518139 -0.825725225562 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 33 SP 1 bf 80 - 83 3.590812027842 -2.167139518139 -0.825725225562 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 3.590812027842 -2.167139518139 -0.825725225562 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 4.598484349156 -3.920588427718 -0.369327560769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 4.598484349156 -3.920588427718 -0.369327560769 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 3.802137164303 -1.884938829549 -2.874988642891 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 3.802137164303 -1.884938829549 -2.874988642891 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 39 S 6 bf 94 - 94 0.776597835588 -2.457332945118 -0.178424361297 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 C15 Shell 40 SP 3 bf 95 - 98 0.776597835588 -2.457332945118 -0.178424361297 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 C15 Shell 41 SP 1 bf 99 - 102 0.776597835588 -2.457332945118 -0.178424361297 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 42 D 1 bf 103 - 108 0.776597835588 -2.457332945118 -0.178424361297 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 0.553820998986 -2.949863414729 1.823390238824 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 0.553820998986 -2.949863414729 1.823390238824 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 45 S 3 bf 111 - 111 -0.060672893340 -4.017656145497 -1.254228141200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 46 S 1 bf 112 - 112 -0.060672893340 -4.017656145497 -1.254228141200 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 47 S 6 bf 113 - 113 -3.448838298660 -0.256569734616 0.018720934884 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 C18 Shell 48 SP 3 bf 114 - 117 -3.448838298660 -0.256569734616 0.018720934884 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 C18 Shell 49 SP 1 bf 118 - 121 -3.448838298660 -0.256569734616 0.018720934884 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 50 D 1 bf 122 - 127 -3.448838298660 -0.256569734616 0.018720934884 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 51 S 6 bf 128 - 128 -4.355675032936 -1.859079938990 1.380781369284 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 O19 Shell 52 SP 3 bf 129 - 132 -4.355675032936 -1.859079938990 1.380781369284 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 O19 Shell 53 SP 1 bf 133 - 136 -4.355675032936 -1.859079938990 1.380781369284 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 54 D 1 bf 137 - 142 -4.355675032936 -1.859079938990 1.380781369284 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 55 S 6 bf 143 - 143 -4.875233572786 1.609974958486 -1.024402560030 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 O20 Shell 56 SP 3 bf 144 - 147 -4.875233572786 1.609974958486 -1.024402560030 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 O20 Shell 57 SP 1 bf 148 - 151 -4.875233572786 1.609974958486 -1.024402560030 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 58 D 1 bf 152 - 157 -4.875233572786 1.609974958486 -1.024402560030 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.593147404263 1.331765988816 -0.414341992107 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.593147404263 1.331765988816 -0.414341992107 0.1612777588D+00 0.1000000000D+01 There are 159 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. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5890455573 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -424.447255058 A.U. after 14 cycles Convg = 0.5196D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 159 NOA= 35 NOB= 35 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 32 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.67D-15 Conv= 1.00D-12. Inverted reduced A of dimension 350 with in-core refinement. Isotropic polarizability for W= 0.000000 75.59 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19286 -19.13618 -10.31478 -10.20155 -10.18955 Alpha occ. eigenvalues -- -10.18405 -10.18115 -10.18083 -10.18046 -1.10054 Alpha occ. eigenvalues -- -1.00998 -0.83653 -0.75989 -0.74266 -0.65551 Alpha occ. eigenvalues -- -0.61271 -0.58481 -0.55161 -0.49646 -0.48166 Alpha occ. eigenvalues -- -0.46488 -0.45028 -0.43784 -0.42925 -0.41081 Alpha occ. eigenvalues -- -0.38233 -0.37919 -0.37163 -0.34853 -0.34487 Alpha occ. eigenvalues -- -0.32239 -0.31735 -0.31067 -0.30261 -0.26835 Alpha virt. eigenvalues -- 0.01211 0.07442 0.08980 0.10595 0.13056 Alpha virt. eigenvalues -- 0.13669 0.15937 0.16722 0.17332 0.17629 Alpha virt. eigenvalues -- 0.17851 0.18063 0.18841 0.20745 0.23496 Alpha virt. eigenvalues -- 0.24438 0.25516 0.25845 0.27400 0.28776 Alpha virt. eigenvalues -- 0.34958 0.36975 0.51016 0.51512 0.53428 Alpha virt. eigenvalues -- 0.54558 0.55486 0.56251 0.57823 0.62047 Alpha virt. eigenvalues -- 0.62610 0.65707 0.66699 0.68728 0.69918 Alpha virt. eigenvalues -- 0.70880 0.72672 0.76578 0.77377 0.77397 Alpha virt. eigenvalues -- 0.82434 0.82977 0.84093 0.85393 0.85718 Alpha virt. eigenvalues -- 0.88461 0.89411 0.90113 0.90947 0.92234 Alpha virt. eigenvalues -- 0.93035 0.94585 0.96059 0.96496 0.97592 Alpha virt. eigenvalues -- 0.98158 1.04983 1.07242 1.12031 1.13359 Alpha virt. eigenvalues -- 1.17475 1.20841 1.24187 1.35440 1.37464 Alpha virt. eigenvalues -- 1.38574 1.40095 1.42482 1.53408 1.54596 Alpha virt. eigenvalues -- 1.60872 1.66973 1.67717 1.69720 1.71404 Alpha virt. eigenvalues -- 1.73574 1.77317 1.79274 1.80870 1.85442 Alpha virt. eigenvalues -- 1.86919 1.87139 1.89691 1.91728 1.94745 Alpha virt. eigenvalues -- 1.97558 1.97861 2.00152 2.02206 2.02612 Alpha virt. eigenvalues -- 2.08710 2.10988 2.12571 2.17320 2.27637 Alpha virt. eigenvalues -- 2.29144 2.31641 2.33106 2.36873 2.38275 Alpha virt. eigenvalues -- 2.38880 2.42371 2.45357 2.49337 2.59310 Alpha virt. eigenvalues -- 2.61735 2.62345 2.64582 2.69847 2.72811 Alpha virt. eigenvalues -- 2.76525 2.81976 2.88536 2.99375 3.11632 Alpha virt. eigenvalues -- 3.86175 4.10016 4.15677 4.26458 4.29920 Alpha virt. eigenvalues -- 4.37224 4.54922 4.56341 4.67259 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19286 -19.13618 -10.31478 -10.20155 -10.18955 1 1 C 1S 0.00001 0.00000 0.00095 0.99321 -0.00801 2 2S 0.00011 0.00003 -0.00012 0.05107 -0.00055 3 2PX -0.00005 -0.00007 0.00024 -0.00021 0.00001 4 2PY 0.00005 0.00004 0.00003 0.00001 -0.00005 5 2PZ 0.00003 -0.00003 -0.00001 0.00020 -0.00004 6 3S 0.00045 -0.00090 0.00467 -0.02625 0.00379 7 3PX 0.00000 0.00128 -0.00378 0.00019 0.00158 8 3PY -0.00036 -0.00111 -0.00019 0.00077 0.00278 9 3PZ -0.00040 0.00059 -0.00035 -0.00283 0.00092 10 4XX -0.00003 -0.00003 -0.00027 -0.00865 -0.00017 11 4YY 0.00001 0.00003 -0.00020 -0.00872 -0.00026 12 4ZZ 0.00000 -0.00002 -0.00011 -0.00852 -0.00010 13 4XY -0.00002 -0.00001 -0.00003 -0.00005 -0.00003 14 4XZ 0.00003 0.00000 0.00004 -0.00002 -0.00004 15 4YZ 0.00001 -0.00001 -0.00003 -0.00003 -0.00012 16 2 H 1S 0.00004 0.00010 -0.00024 0.00016 -0.00021 17 2S -0.00025 0.00018 0.00000 0.00270 -0.00002 18 3 C 1S -0.00003 0.00000 -0.00007 0.00776 0.99289 19 2S -0.00016 0.00000 -0.00024 -0.00003 0.05040 20 2PX -0.00003 -0.00001 0.00020 -0.00010 0.00000 21 2PY -0.00004 0.00000 0.00007 -0.00001 -0.00024 22 2PZ -0.00001 0.00003 -0.00005 -0.00003 -0.00004 23 3S 0.00107 0.00023 0.00024 0.00618 -0.02085 24 3PX -0.00010 0.00007 -0.00186 -0.00123 -0.00068 25 3PY 0.00005 0.00018 -0.00086 -0.00284 0.00167 26 3PZ -0.00004 -0.00043 0.00038 -0.00075 0.00100 27 4XX 0.00003 -0.00001 -0.00011 -0.00027 -0.00890 28 4YY -0.00005 -0.00004 0.00001 -0.00030 -0.00883 29 4ZZ -0.00004 0.00002 -0.00007 -0.00029 -0.00880 30 4XY 0.00001 0.00001 0.00004 -0.00004 -0.00007 31 4XZ 0.00001 0.00001 0.00003 -0.00007 0.00002 32 4YZ -0.00001 0.00000 0.00004 -0.00015 -0.00012 33 4 H 1S 0.00005 -0.00001 -0.00010 -0.00015 0.00005 34 2S -0.00041 -0.00019 0.00000 0.00015 0.00257 35 5 H 1S -0.00005 -0.00001 -0.00018 -0.00029 0.00017 36 2S -0.00011 0.00032 -0.00022 -0.00036 0.00295 37 6 C 1S 0.00001 0.00001 -0.00008 -0.00015 0.01871 38 2S 0.00006 0.00006 -0.00033 -0.00021 0.00070 39 2PX 0.00002 0.00000 0.00000 0.00016 0.00002 40 2PY 0.00000 -0.00001 -0.00001 0.00002 0.00004 41 2PZ 0.00000 0.00001 0.00001 0.00003 -0.00001 42 3S -0.00041 -0.00046 0.00242 0.00060 0.00422 43 3PX 0.00011 0.00016 -0.00100 -0.00027 -0.00245 44 3PY 0.00009 0.00009 -0.00028 -0.00012 -0.00013 45 3PZ -0.00007 0.00006 0.00015 -0.00020 0.00023 46 4XX -0.00001 0.00000 0.00001 -0.00009 -0.00055 47 4YY 0.00001 0.00001 -0.00008 -0.00002 -0.00033 48 4ZZ 0.00001 0.00003 -0.00011 -0.00007 -0.00028 49 4XY 0.00000 0.00000 0.00002 0.00002 0.00002 50 4XZ 0.00001 -0.00001 -0.00001 0.00001 0.00009 51 4YZ 0.00001 0.00000 0.00000 0.00005 -0.00001 52 7 H 1S 0.00000 0.00001 -0.00008 -0.00002 -0.00021 53 2S 0.00002 0.00006 -0.00011 -0.00033 0.00002 54 8 C 1S -0.00001 0.00000 0.00002 0.00008 -0.00031 55 2S -0.00003 -0.00002 0.00008 0.00017 -0.00038 56 2PX 0.00000 -0.00001 0.00001 -0.00007 0.00013 57 2PY 0.00001 0.00001 -0.00001 -0.00002 -0.00011 58 2PZ -0.00001 -0.00001 0.00004 0.00008 -0.00005 59 3S 0.00022 0.00015 -0.00075 -0.00073 0.00167 60 3PX -0.00012 -0.00009 0.00045 0.00085 -0.00093 61 3PY 0.00002 0.00003 -0.00002 0.00010 0.00008 62 3PZ 0.00008 -0.00003 -0.00003 -0.00029 0.00005 63 4XX -0.00001 0.00000 0.00001 0.00001 -0.00004 64 4YY 0.00000 -0.00001 0.00003 0.00010 -0.00010 65 4ZZ -0.00001 0.00001 -0.00001 0.00002 -0.00013 66 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 67 4XZ 0.00000 0.00001 -0.00003 -0.00002 0.00001 68 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 69 9 H 1S 0.00001 0.00001 -0.00008 -0.00005 -0.00012 70 2S 0.00002 -0.00002 0.00005 0.00034 0.00001 71 10 H 1S -0.00002 -0.00001 0.00007 0.00015 -0.00011 72 2S -0.00004 0.00002 0.00006 0.00016 -0.00031 73 11 H 1S 0.00001 0.00000 -0.00002 -0.00004 -0.00003 74 2S 0.00001 0.00000 0.00000 -0.00038 0.00043 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0.00396 123 4YY 0.00624 124 4ZZ -0.00951 125 4XY 0.03069 126 4XZ 0.02202 127 4YZ 0.02014 128 19 O 1S 1.99247 129 2S 0.90344 130 2PX 1.06852 131 2PY 0.93031 132 2PZ 0.87816 133 3S 1.03813 134 3PX 0.62816 135 3PY 0.51609 136 3PZ 0.51865 137 4XX -0.01255 138 4YY -0.00509 139 4ZZ -0.00549 140 4XY 0.00555 141 4XZ 0.00399 142 4YZ 0.00702 143 20 O 1S 1.99236 144 2S 0.90675 145 2PX 0.86196 146 2PY 1.01284 147 2PZ 1.05236 148 3S 0.97347 149 3PX 0.45928 150 3PY 0.61127 151 3PZ 0.67850 152 4XX 0.02427 153 4YY -0.00435 154 4ZZ -0.00870 155 4XY 0.00467 156 4XZ 0.00552 157 4YZ 0.00537 158 21 H 1S 0.46448 159 2S 0.12947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174971 0.350343 0.364638 -0.034672 -0.045091 -0.037556 2 H 0.350343 0.602960 -0.038439 -0.004347 0.006406 -0.005568 3 C 0.364638 -0.038439 5.027241 0.368504 0.369988 0.377188 4 H -0.034672 -0.004347 0.368504 0.579321 -0.034815 -0.029730 5 H -0.045091 0.006406 0.369988 -0.034815 0.600533 -0.038792 6 C -0.037556 -0.005568 0.377188 -0.029730 -0.038792 4.997977 7 H -0.005537 0.005116 -0.041194 -0.004025 0.005801 0.372592 8 C -0.014068 -0.000854 -0.041997 0.004383 -0.004680 0.384190 9 H 0.004626 -0.000022 -0.032938 -0.002411 -0.004220 0.370425 10 H -0.001041 0.000166 -0.004667 -0.000037 0.004787 -0.040791 11 H 0.000222 -0.000032 0.004784 -0.000149 -0.000044 -0.032928 12 C -0.033357 -0.002424 -0.013418 0.000024 -0.000374 -0.046676 13 H 0.004230 -0.000076 0.000140 0.000012 -0.000034 0.004819 14 H -0.005917 0.004737 -0.000812 -0.000027 0.000154 -0.004527 15 C 0.364343 -0.044914 -0.038185 0.004960 -0.005740 -0.012508 16 H -0.038433 0.005939 -0.005566 -0.000063 0.005198 -0.000632 17 H -0.035322 -0.003870 0.004647 -0.000158 -0.000055 0.000113 18 C 0.322097 -0.029476 -0.027877 -0.004820 -0.002234 0.002741 19 O -0.084801 0.002373 -0.002137 -0.000005 0.001439 -0.000048 20 O -0.096930 0.002594 0.000595 0.005673 -0.000072 0.000032 21 H 0.011271 -0.000443 -0.000216 -0.000221 -0.000067 0.000013 7 8 9 10 11 12 1 C -0.005537 -0.014068 0.004626 -0.001041 0.000222 -0.033357 2 H 0.005116 -0.000854 -0.000022 0.000166 -0.000032 -0.002424 3 C -0.041194 -0.041997 -0.032938 -0.004667 0.004784 -0.013418 4 H -0.004025 0.004383 -0.002411 -0.000037 -0.000149 0.000024 5 H 0.005801 -0.004680 -0.004220 0.004787 -0.000044 -0.000374 6 C 0.372592 0.384190 0.370425 -0.040791 -0.032928 -0.046676 7 H 0.611566 -0.040914 -0.036334 0.005992 -0.004318 -0.004532 8 C -0.040914 4.992611 -0.032300 0.372221 0.369563 0.383415 9 H -0.036334 -0.032300 0.598818 -0.004272 -0.002282 0.004817 10 H 0.005992 0.372221 -0.004272 0.611143 -0.036648 -0.040986 11 H -0.004318 0.369563 -0.002282 -0.036648 0.603654 -0.032601 12 C -0.004532 0.383415 0.004817 -0.040986 -0.032601 5.017917 13 H -0.000061 -0.032398 -0.000157 -0.004354 -0.002284 0.371086 14 H 0.005001 -0.041603 -0.000060 0.006056 -0.004344 0.369317 15 C -0.000771 -0.040744 0.000041 -0.003970 0.004616 0.359518 16 H 0.000155 -0.004539 -0.000023 0.004610 -0.000039 -0.038116 17 H -0.000026 0.004565 0.000011 -0.000044 -0.000154 -0.032300 18 C -0.000024 0.000032 -0.000082 -0.000039 0.000008 0.004590 19 O 0.000000 -0.000007 0.000000 -0.000003 0.000000 0.000463 20 O 0.000005 -0.000004 -0.000001 0.000000 0.000000 -0.000032 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C 0.004230 -0.005917 0.364343 -0.038433 -0.035322 0.322097 2 H -0.000076 0.004737 -0.044914 0.005939 -0.003870 -0.029476 3 C 0.000140 -0.000812 -0.038185 -0.005566 0.004647 -0.027877 4 H 0.000012 -0.000027 0.004960 -0.000063 -0.000158 -0.004820 5 H -0.000034 0.000154 -0.005740 0.005198 -0.000055 -0.002234 6 C 0.004819 -0.004527 -0.012508 -0.000632 0.000113 0.002741 7 H -0.000061 0.005001 -0.000771 0.000155 -0.000026 -0.000024 8 C -0.032398 -0.041603 -0.040744 -0.004539 0.004565 0.000032 9 H -0.000157 -0.000060 0.000041 -0.000023 0.000011 -0.000082 10 H -0.004354 0.006056 -0.003970 0.004610 -0.000044 -0.000039 11 H -0.002284 -0.004344 0.004616 -0.000039 -0.000154 0.000008 12 C 0.371086 0.369317 0.359518 -0.038116 -0.032300 0.004590 13 H 0.599237 -0.036953 -0.032509 -0.004105 -0.002386 -0.000100 14 H -0.036953 0.617724 -0.038205 0.005573 -0.004016 -0.000095 15 C -0.032509 -0.038205 5.025716 0.371367 0.371866 -0.035853 16 H -0.004105 0.005573 0.371367 0.579848 -0.033432 -0.005535 17 H -0.002386 -0.004016 0.371866 -0.033432 0.589681 -0.002324 18 C -0.000100 -0.000095 -0.035853 -0.005535 -0.002324 4.359496 19 O 0.000000 -0.000003 0.003098 0.006391 0.001574 0.577316 20 O 0.000000 -0.000001 0.002789 0.000110 0.000048 0.273381 21 H 0.000000 0.000000 -0.000327 -0.000006 -0.000010 -0.006664 19 20 21 1 C -0.084801 -0.096930 0.011271 2 H 0.002373 0.002594 -0.000443 3 C -0.002137 0.000595 -0.000216 4 H -0.000005 0.005673 -0.000221 5 H 0.001439 -0.000072 -0.000067 6 C -0.000048 0.000032 0.000013 7 H 0.000000 0.000005 0.000000 8 C -0.000007 -0.000004 0.000000 9 H 0.000000 -0.000001 0.000000 10 H -0.000003 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000463 -0.000032 0.000002 13 H 0.000000 0.000000 0.000000 14 H -0.000003 -0.000001 0.000000 15 C 0.003098 0.002789 -0.000327 16 H 0.006391 0.000110 -0.000006 17 H 0.001574 0.000048 -0.000010 18 C 0.577316 0.273381 -0.006664 19 O 8.036678 -0.086961 0.011992 20 O -0.086961 8.260504 0.213845 21 H 0.011992 0.213845 0.364786 Mulliken atomic charges: 1 1 C -0.164016 2 H 0.149834 3 C -0.270278 4 H 0.152602 5 H 0.141910 6 C -0.260335 7 H 0.131510 8 C -0.256873 9 H 0.136364 10 H 0.131877 11 H 0.132977 12 C -0.266333 13 H 0.135892 14 H 0.127999 15 C -0.254588 16 H 0.151298 17 H 0.141590 18 C 0.575465 19 O -0.467360 20 O -0.575578 21 H 0.406044 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014182 2 H 0.000000 3 C 0.024234 4 H 0.000000 5 H 0.000000 6 C 0.007538 7 H 0.000000 8 C 0.007981 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.002442 13 H 0.000000 14 H 0.000000 15 C 0.038300 16 H 0.000000 17 H 0.000000 18 C 0.575465 19 O -0.467360 20 O -0.169534 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.024484 2 H -0.029593 3 C 0.111423 4 H -0.033789 5 H -0.037547 6 C 0.125654 7 H -0.051922 8 C 0.115284 9 H -0.062938 10 H -0.049491 11 H -0.058739 12 C 0.127690 13 H -0.059077 14 H -0.053626 15 C 0.098241 16 H -0.017831 17 H -0.043516 18 C 1.062702 19 O -0.701057 20 O -0.689114 21 H 0.271732 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.054077 2 H 0.000000 3 C 0.040086 4 H 0.000000 5 H 0.000000 6 C 0.010794 7 H 0.000000 8 C 0.007054 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.014987 13 H 0.000000 14 H 0.000000 15 C 0.036893 16 H 0.000000 17 H 0.000000 18 C 1.062702 19 O -0.701057 20 O -0.417382 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1353.8389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7378 Y= 1.1751 Z= -0.7362 Tot= 1.5707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5303 YY= -56.8867 ZZ= -55.6158 XY= -3.7232 XZ= 1.8964 YZ= 2.5479 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1473 YY= -2.2091 ZZ= -0.9382 XY= -3.7232 XZ= 1.8964 YZ= 2.5479 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.5006 YYY= 0.7476 ZZZ= 0.2442 XYY= -0.6675 XXY= 13.2447 XXZ= -4.8346 XZZ= -2.7006 YZZ= 0.5805 YYZ= -0.5005 XYZ= -6.1967 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.1357 YYYY= -413.3513 ZZZZ= -146.0383 XXXY= -49.5874 XXXZ= 14.0729 YYYX= -5.4068 YYYZ= -0.4869 ZZZX= 0.0401 ZZZY= -3.6519 XXYY= -272.2545 XXZZ= -228.8293 YYZZ= -95.3931 XXYZ= 11.9822 YYXZ= 4.0319 ZZXY= -0.5425 N-N= 4.725890455573D+02 E-N=-1.933582831900D+03 KE= 4.204810479134D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19286 29.02594 2 (A)--O -19.13618 29.02655 3 (A)--O -10.31478 15.88777 4 (A)--O -10.20155 15.88743 5 (A)--O -10.18955 15.88559 6 (A)--O -10.18405 15.88558 7 (A)--O -10.18115 15.88307 8 (A)--O -10.18083 15.88724 9 (A)--O -10.18046 15.88610 10 (A)--O -1.10054 2.48827 11 (A)--O -1.00998 2.83833 12 (A)--O -0.83653 1.31704 13 (A)--O -0.75989 1.45374 14 (A)--O -0.74266 1.39365 15 (A)--O -0.65551 1.64163 16 (A)--O -0.61271 1.36411 17 (A)--O -0.58481 1.63291 18 (A)--O -0.55161 1.20098 19 (A)--O -0.49646 1.44288 20 (A)--O -0.48166 1.97039 21 (A)--O -0.46488 1.45655 22 (A)--O -0.45028 1.21939 23 (A)--O -0.43784 1.03685 24 (A)--O -0.42925 1.42596 25 (A)--O -0.41081 1.70855 26 (A)--O -0.38233 1.51113 27 (A)--O -0.37919 1.42012 28 (A)--O -0.37163 1.42849 29 (A)--O -0.34853 1.24708 30 (A)--O -0.34487 1.14972 31 (A)--O -0.32239 1.18665 32 (A)--O -0.31735 2.01607 33 (A)--O -0.31067 1.67129 34 (A)--O -0.30261 1.43420 35 (A)--O -0.26835 2.32928 36 (A)--V 0.01211 2.15907 37 (A)--V 0.07442 1.22244 38 (A)--V 0.08980 1.05071 39 (A)--V 0.10595 0.85103 40 (A)--V 0.13056 0.96567 41 (A)--V 0.13669 1.02918 42 (A)--V 0.15937 0.94822 43 (A)--V 0.16722 1.10698 44 (A)--V 0.17332 1.07580 45 (A)--V 0.17629 1.08162 46 (A)--V 0.17851 1.11032 47 (A)--V 0.18063 1.12128 48 (A)--V 0.18841 1.26112 49 (A)--V 0.20745 1.84123 50 (A)--V 0.23496 1.58728 51 (A)--V 0.24438 1.61808 52 (A)--V 0.25516 1.83205 53 (A)--V 0.25845 1.67410 54 (A)--V 0.27400 1.75507 55 (A)--V 0.28776 1.77624 56 (A)--V 0.34958 2.30296 57 (A)--V 0.36975 1.85627 58 (A)--V 0.51016 1.89747 59 (A)--V 0.51512 1.87031 60 (A)--V 0.53428 1.87331 61 (A)--V 0.54558 1.84365 62 (A)--V 0.55486 1.79071 63 (A)--V 0.56251 1.82450 64 (A)--V 0.57823 2.09040 65 (A)--V 0.62047 2.43653 66 (A)--V 0.62610 2.64524 67 (A)--V 0.65707 2.64411 68 (A)--V 0.66699 3.01959 69 (A)--V 0.68728 2.66840 70 (A)--V 0.69918 2.43056 71 (A)--V 0.70880 2.43280 72 (A)--V 0.72672 2.54755 73 (A)--V 0.76578 2.57611 74 (A)--V 0.77377 2.66082 75 (A)--V 0.77397 2.47130 76 (A)--V 0.82434 2.54934 77 (A)--V 0.82977 2.64489 78 (A)--V 0.84093 2.56426 79 (A)--V 0.85393 2.64338 80 (A)--V 0.85718 2.65189 81 (A)--V 0.88461 2.69067 82 (A)--V 0.89411 2.54121 83 (A)--V 0.90113 2.43419 84 (A)--V 0.90947 2.51182 85 (A)--V 0.92234 2.61201 86 (A)--V 0.93035 2.62596 87 (A)--V 0.94585 2.84668 88 (A)--V 0.96059 2.81368 89 (A)--V 0.96496 2.75970 90 (A)--V 0.97592 2.73250 91 (A)--V 0.98158 2.75962 92 (A)--V 1.04983 2.78449 93 (A)--V 1.07242 2.55647 94 (A)--V 1.12031 2.86291 95 (A)--V 1.13359 2.75577 96 (A)--V 1.17475 2.34063 97 (A)--V 1.20841 2.43113 98 (A)--V 1.24187 2.74544 99 (A)--V 1.35440 2.51763 100 (A)--V 1.37464 2.57263 101 (A)--V 1.38574 2.54359 102 (A)--V 1.40095 2.58689 103 (A)--V 1.42482 2.72065 104 (A)--V 1.53408 2.67187 105 (A)--V 1.54596 2.82725 106 (A)--V 1.60872 2.72228 107 (A)--V 1.66973 2.85714 108 (A)--V 1.67717 2.91526 109 (A)--V 1.69720 2.96360 110 (A)--V 1.71404 2.94809 111 (A)--V 1.73574 2.97900 112 (A)--V 1.77317 2.99975 113 (A)--V 1.79274 3.28207 114 (A)--V 1.80870 2.93576 115 (A)--V 1.85442 3.11146 116 (A)--V 1.86919 3.27012 117 (A)--V 1.87139 3.07898 118 (A)--V 1.89691 3.24868 119 (A)--V 1.91728 3.18093 120 (A)--V 1.94745 3.23467 121 (A)--V 1.97558 3.34092 122 (A)--V 1.97861 3.37624 123 (A)--V 2.00152 3.37013 124 (A)--V 2.02206 3.43355 125 (A)--V 2.02612 3.39867 126 (A)--V 2.08710 3.41479 127 (A)--V 2.10988 3.50654 128 (A)--V 2.12571 3.50071 129 (A)--V 2.17320 3.54434 130 (A)--V 2.27637 3.68486 131 (A)--V 2.29144 3.66116 132 (A)--V 2.31641 3.64708 133 (A)--V 2.33106 3.70413 134 (A)--V 2.36873 3.78861 135 (A)--V 2.38275 3.73423 136 (A)--V 2.38880 3.75968 137 (A)--V 2.42371 3.82030 138 (A)--V 2.45357 3.83573 139 (A)--V 2.49337 3.97954 140 (A)--V 2.59310 4.09230 141 (A)--V 2.61735 4.37034 142 (A)--V 2.62345 4.19371 143 (A)--V 2.64582 4.08181 144 (A)--V 2.69847 4.21421 145 (A)--V 2.72811 4.26958 146 (A)--V 2.76525 4.42379 147 (A)--V 2.81976 4.67302 148 (A)--V 2.88536 4.60705 149 (A)--V 2.99375 5.12070 150 (A)--V 3.11632 4.72585 151 (A)--V 3.86175 10.58591 152 (A)--V 4.10016 10.30273 153 (A)--V 4.15677 10.43961 154 (A)--V 4.26458 10.41376 155 (A)--V 4.29920 10.77457 156 (A)--V 4.37224 10.64982 157 (A)--V 4.54922 10.49801 158 (A)--V 4.56341 10.68206 159 (A)--V 4.67259 10.66601 Total kinetic energy from orbitals= 4.204810479134D+02 Exact polarizability: 87.377 -0.372 74.906 -0.760 -2.697 64.475 Approx polarizability: 106.619 1.585 107.915 -2.666 -11.056 103.337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001911 -0.000001936 0.000000245 2 1 -0.000000379 -0.000000642 -0.000000883 3 6 0.000003398 -0.000002229 -0.000000910 4 1 0.000007178 -0.000001886 0.000000788 5 1 0.000002560 -0.000000790 0.000001455 6 6 0.000004431 0.000004109 -0.000000153 7 1 0.000004693 0.000002953 0.000000538 8 6 -0.000000448 0.000007096 -0.000000751 9 1 0.000007757 0.000006372 0.000001053 10 1 -0.000000927 0.000007513 -0.000001221 11 1 0.000000773 0.000010418 -0.000000842 12 6 -0.000003570 0.000004062 -0.000001725 13 1 -0.000006019 0.000006165 -0.000002610 14 1 -0.000004401 0.000002929 -0.000000699 15 6 -0.000003725 -0.000002063 0.000001636 16 1 -0.000004716 0.000000137 -0.000000738 17 1 -0.000006707 -0.000002164 -0.000000844 18 6 0.000001039 -0.000009192 0.000003421 19 8 -0.000003919 -0.000004785 -0.000005191 20 8 0.000002768 -0.000013337 0.000005633 21 1 0.000002126 -0.000012728 0.000001797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013337 RMS 0.000004482 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) -0.000002( 22) 0.000000( 43) 2 H 0.000000( 2) -0.000001( 23) -0.000001( 44) 3 C 0.000003( 3) -0.000002( 24) -0.000001( 45) 4 H 0.000007( 4) -0.000002( 25) 0.000001( 46) 5 H 0.000003( 5) -0.000001( 26) 0.000001( 47) 6 C 0.000004( 6) 0.000004( 27) 0.000000( 48) 7 H 0.000005( 7) 0.000003( 28) 0.000001( 49) 8 C 0.000000( 8) 0.000007( 29) -0.000001( 50) 9 H 0.000008( 9) 0.000006( 30) 0.000001( 51) 10 H -0.000001( 10) 0.000008( 31) -0.000001( 52) 11 H 0.000001( 11) 0.000010( 32) -0.000001( 53) 12 C -0.000004( 12) 0.000004( 33) -0.000002( 54) 13 H -0.000006( 13) 0.000006( 34) -0.000003( 55) 14 H -0.000004( 14) 0.000003( 35) -0.000001( 56) 15 C -0.000004( 15) -0.000002( 36) 0.000002( 57) 16 H -0.000005( 16) 0.000000( 37) -0.000001( 58) 17 H -0.000007( 17) -0.000002( 38) -0.000001( 59) 18 C 0.000001( 18) -0.000009( 39) 0.000003( 60) 19 O -0.000004( 19) -0.000005( 40) -0.000005( 61) 20 O 0.000003( 20) -0.000013( 41) 0.000006( 62) 21 H 0.000002( 21) -0.000013( 42) 0.000002( 63) ------------------------------------------------------------------------ Internal Forces: Max 0.000013337 RMS 0.000004482 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. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5890455573 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 The nuclear repulsion energy is now 472.5890455573 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) = -424.446862471 A.U. after 9 cycles Convg = 0.8771D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 159 NOA= 35 NOB= 35 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 75.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18662 -19.13118 -10.31035 -10.20110 -10.19070 Alpha occ. eigenvalues -- -10.18888 -10.18761 -10.18632 -10.18209 -1.09474 Alpha occ. eigenvalues -- -1.00453 -0.83895 -0.76238 -0.74582 -0.65505 Alpha occ. eigenvalues -- -0.61571 -0.58543 -0.55321 -0.49594 -0.47902 Alpha occ. eigenvalues -- -0.46334 -0.45230 -0.44116 -0.42886 -0.40972 Alpha occ. eigenvalues -- -0.38418 -0.37957 -0.37380 -0.35079 -0.34814 Alpha occ. eigenvalues -- -0.32619 -0.31692 -0.31001 -0.30425 -0.26401 Alpha virt. eigenvalues -- 0.01619 0.07696 0.09190 0.10248 0.12669 Alpha virt. eigenvalues -- 0.13404 0.15351 0.16425 0.16789 0.17328 Alpha virt. eigenvalues -- 0.17534 0.17740 0.18568 0.20574 0.23210 Alpha virt. eigenvalues -- 0.24249 0.25272 0.25661 0.27229 0.28521 Alpha virt. eigenvalues -- 0.35119 0.37208 0.50835 0.51238 0.53284 Alpha virt. eigenvalues -- 0.54386 0.55206 0.56128 0.57703 0.61889 Alpha virt. eigenvalues -- 0.62366 0.65347 0.66839 0.68811 0.69723 Alpha virt. eigenvalues -- 0.70585 0.72617 0.76550 0.77263 0.77738 Alpha virt. eigenvalues -- 0.82275 0.82891 0.84129 0.85077 0.85567 Alpha virt. eigenvalues -- 0.88077 0.89208 0.90018 0.90756 0.92044 Alpha virt. eigenvalues -- 0.92691 0.94740 0.95824 0.96321 0.97489 Alpha virt. eigenvalues -- 0.98237 1.05209 1.07318 1.12337 1.13613 Alpha virt. eigenvalues -- 1.17286 1.20660 1.24278 1.35312 1.37370 Alpha virt. eigenvalues -- 1.38330 1.40348 1.42613 1.53574 1.54484 Alpha virt. eigenvalues -- 1.60577 1.67146 1.67853 1.69657 1.71207 Alpha virt. eigenvalues -- 1.73449 1.77591 1.79545 1.81230 1.85445 Alpha virt. eigenvalues -- 1.86737 1.87248 1.89657 1.91451 1.94706 Alpha virt. eigenvalues -- 1.97382 1.97923 1.99989 2.02056 2.02404 Alpha virt. eigenvalues -- 2.08504 2.10997 2.12368 2.17138 2.27405 Alpha virt. eigenvalues -- 2.29098 2.31484 2.32885 2.36449 2.38136 Alpha virt. eigenvalues -- 2.38485 2.42432 2.45453 2.49434 2.59285 Alpha virt. eigenvalues -- 2.61752 2.62123 2.64420 2.70023 2.72594 Alpha virt. eigenvalues -- 2.76252 2.82260 2.88861 2.99819 3.12069 Alpha virt. eigenvalues -- 3.86775 4.10201 4.15475 4.26140 4.29889 Alpha virt. eigenvalues -- 4.37471 4.54365 4.56051 4.67307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174620 0.350583 0.365607 -0.034115 -0.044698 -0.037635 2 H 0.350583 0.602071 -0.038687 -0.004285 0.006372 -0.005729 3 C 0.365607 -0.038687 5.024476 0.369379 0.370375 0.377284 4 H -0.034115 -0.004285 0.369379 0.572841 -0.034211 -0.029798 5 H -0.044698 0.006372 0.370375 -0.034211 0.598700 -0.039280 6 C -0.037635 -0.005729 0.377284 -0.029798 -0.039280 4.999694 7 H -0.005397 0.005114 -0.040735 -0.004020 0.005804 0.372067 8 C -0.014019 -0.000833 -0.041981 0.004378 -0.004824 0.384221 9 H 0.004637 -0.000020 -0.032791 -0.002416 -0.004206 0.369138 10 H -0.001060 0.000166 -0.004519 -0.000038 0.004777 -0.040538 11 H 0.000215 -0.000032 0.004817 -0.000151 -0.000043 -0.033434 12 C -0.033357 -0.002618 -0.013283 0.000031 -0.000361 -0.046772 13 H 0.004233 -0.000073 0.000132 0.000012 -0.000033 0.004850 14 H -0.005773 0.004730 -0.000821 -0.000027 0.000154 -0.004540 15 C 0.363891 -0.045015 -0.038280 0.004951 -0.005740 -0.012383 16 H -0.038328 0.005913 -0.005542 -0.000063 0.005200 -0.000629 17 H -0.034659 -0.003826 0.004632 -0.000155 -0.000054 0.000118 18 C 0.320979 -0.028750 -0.027900 -0.004713 -0.002148 0.002755 19 O -0.084776 0.002334 -0.002150 -0.000005 0.001460 -0.000048 20 O -0.097822 0.002731 0.000566 0.005773 -0.000068 0.000034 21 H 0.011081 -0.000429 -0.000198 -0.000221 -0.000065 0.000013 7 8 9 10 11 12 1 C -0.005397 -0.014019 0.004637 -0.001060 0.000215 -0.033357 2 H 0.005114 -0.000833 -0.000020 0.000166 -0.000032 -0.002618 3 C -0.040735 -0.041981 -0.032791 -0.004519 0.004817 -0.013283 4 H -0.004020 0.004378 -0.002416 -0.000038 -0.000151 0.000031 5 H 0.005804 -0.004824 -0.004206 0.004777 -0.000043 -0.000361 6 C 0.372067 0.384221 0.369138 -0.040538 -0.033434 -0.046772 7 H 0.614183 -0.041310 -0.036945 0.006041 -0.004372 -0.004558 8 C -0.041310 4.996664 -0.032875 0.371543 0.366615 0.383268 9 H -0.036945 -0.032875 0.605818 -0.004321 -0.002293 0.004849 10 H 0.006041 0.371543 -0.004321 0.613814 -0.037837 -0.040783 11 H -0.004372 0.366615 -0.002293 -0.037837 0.619285 -0.033142 12 C -0.004558 0.383268 0.004849 -0.040783 -0.033142 5.020847 13 H -0.000061 -0.032980 -0.000161 -0.004409 -0.002294 0.369661 14 H 0.005016 -0.041935 -0.000061 0.006110 -0.004401 0.368670 15 C -0.000786 -0.040711 0.000031 -0.003830 0.004650 0.358562 16 H 0.000155 -0.004664 -0.000022 0.004599 -0.000038 -0.038513 17 H -0.000026 0.004562 0.000011 -0.000044 -0.000156 -0.032402 18 C -0.000025 0.000029 -0.000080 -0.000041 0.000008 0.004631 19 O 0.000000 -0.000007 0.000000 -0.000002 0.000000 0.000475 20 O 0.000005 -0.000005 -0.000001 0.000000 0.000000 -0.000031 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C 0.004233 -0.005773 0.363891 -0.038328 -0.034659 0.320979 2 H -0.000073 0.004730 -0.045015 0.005913 -0.003826 -0.028750 3 C 0.000132 -0.000821 -0.038280 -0.005542 0.004632 -0.027900 4 H 0.000012 -0.000027 0.004951 -0.000063 -0.000155 -0.004713 5 H -0.000033 0.000154 -0.005740 0.005200 -0.000054 -0.002148 6 C 0.004850 -0.004540 -0.012383 -0.000629 0.000118 0.002755 7 H -0.000061 0.005016 -0.000786 0.000155 -0.000026 -0.000025 8 C -0.032980 -0.041935 -0.040711 -0.004664 0.004562 0.000029 9 H -0.000161 -0.000061 0.000031 -0.000022 0.000011 -0.000080 10 H -0.004409 0.006110 -0.003830 0.004599 -0.000044 -0.000041 11 H -0.002294 -0.004401 0.004650 -0.000038 -0.000156 0.000008 12 C 0.369661 0.368670 0.358562 -0.038513 -0.032402 0.004631 13 H 0.607531 -0.037705 -0.032495 -0.004094 -0.002390 -0.000097 14 H -0.037705 0.620658 -0.037730 0.005576 -0.004020 -0.000097 15 C -0.032495 -0.037730 5.025312 0.371561 0.372607 -0.035429 16 H -0.004094 0.005576 0.371561 0.578217 -0.032899 -0.005258 17 H -0.002390 -0.004020 0.372607 -0.032899 0.584147 -0.002322 18 C -0.000097 -0.000097 -0.035429 -0.005258 -0.002322 4.354106 19 O 0.000000 -0.000003 0.003302 0.006527 0.001606 0.577629 20 O 0.000000 -0.000001 0.002811 0.000115 0.000050 0.276222 21 H 0.000000 0.000000 -0.000319 -0.000006 -0.000010 -0.006750 19 20 21 1 C -0.084776 -0.097822 0.011081 2 H 0.002334 0.002731 -0.000429 3 C -0.002150 0.000566 -0.000198 4 H -0.000005 0.005773 -0.000221 5 H 0.001460 -0.000068 -0.000065 6 C -0.000048 0.000034 0.000013 7 H 0.000000 0.000005 0.000000 8 C -0.000007 -0.000005 0.000000 9 H 0.000000 -0.000001 0.000000 10 H -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000475 -0.000031 0.000002 13 H 0.000000 0.000000 0.000000 14 H -0.000003 -0.000001 0.000000 15 C 0.003302 0.002811 -0.000319 16 H 0.006527 0.000115 -0.000006 17 H 0.001606 0.000050 -0.000010 18 C 0.577629 0.276222 -0.006750 19 O 8.032390 -0.086738 0.011472 20 O -0.086738 8.255696 0.216365 21 H 0.011472 0.216365 0.356474 Mulliken atomic charges: 1 1 C -0.164205 2 H 0.150284 3 C -0.270381 4 H 0.156854 5 H 0.142889 6 C -0.259385 7 H 0.129850 8 C -0.255135 9 H 0.131707 10 H 0.130373 11 H 0.122606 12 C -0.265174 13 H 0.130374 14 H 0.126201 15 C -0.254960 16 H 0.152196 17 H 0.145232 18 C 0.577252 19 O -0.463465 20 O -0.575704 21 H 0.412592 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013921 2 H 0.000000 3 C 0.029362 4 H 0.000000 5 H 0.000000 6 C 0.002172 7 H 0.000000 8 C -0.002157 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.008600 13 H 0.000000 14 H 0.000000 15 C 0.042468 16 H 0.000000 17 H 0.000000 18 C 0.577252 19 O -0.463465 20 O -0.163112 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.022153 2 H -0.029753 3 C 0.108662 4 H -0.029562 5 H -0.036455 6 C 0.127001 7 H -0.053373 8 C 0.118604 9 H -0.067460 10 H -0.051374 11 H -0.068604 12 C 0.129743 13 H -0.064435 14 H -0.055422 15 C 0.095985 16 H -0.016516 17 H -0.040100 18 C 1.062035 19 O -0.695952 20 O -0.692161 21 H 0.281292 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.051906 2 H 0.000000 3 C 0.042645 4 H 0.000000 5 H 0.000000 6 C 0.006167 7 H 0.000000 8 C -0.001375 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.009886 13 H 0.000000 14 H 0.000000 15 C 0.039369 16 H 0.000000 17 H 0.000000 18 C 1.062035 19 O -0.695952 20 O -0.410869 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1354.0534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3184 Y= 1.1768 Z= -0.7325 Tot= 1.4223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7916 YY= -56.9035 ZZ= -55.6263 XY= -3.7587 XZ= 1.8940 YZ= 2.5262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9822 YY= -2.1297 ZZ= -0.8525 XY= -3.7587 XZ= 1.8940 YZ= 2.5262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.3842 YYY= 0.7639 ZZZ= 0.2710 XYY= -1.4765 XXY= 13.3592 XXZ= -4.8380 XZZ= -3.0442 YZZ= 0.5535 YYZ= -0.5387 XYZ= -6.2087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.9048 YYYY= -413.5883 ZZZZ= -146.1117 XXXY= -50.2709 XXXZ= 14.1160 YYYX= -5.4595 YYYZ= -0.5559 ZZZX= 0.0412 ZZZY= -3.6869 XXYY= -273.2090 XXZZ= -229.1195 YYZZ= -95.4208 XXYZ= 11.6088 YYXZ= 3.9816 ZZXY= -0.5601 N-N= 4.725890455573D+02 E-N=-1.933550850630D+03 KE= 4.204775350748D+02 Exact polarizability: 87.261 -0.355 74.932 -0.773 -2.712 64.513 Approx polarizability: 106.471 1.594 107.977 -2.698 -11.125 103.424 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424538 0.000268557 -0.000066305 2 1 -0.000043056 -0.000057896 0.000003195 3 6 -0.000109196 -0.000235128 -0.000148198 4 1 0.000051434 -0.000144119 0.000035785 5 1 -0.000015110 0.000061137 -0.000034751 6 6 -0.000228823 0.000065974 0.000097023 7 1 0.000017792 -0.000036196 -0.000070861 8 6 -0.000214637 0.000023119 -0.000060162 9 1 0.000114714 0.000142305 0.000083881 10 1 -0.000084818 -0.000012735 0.000060197 11 1 0.000424669 0.000052086 -0.000102338 12 6 -0.000206978 -0.000039132 0.000064870 13 1 0.000141685 -0.000178536 0.000053213 14 1 0.000014034 0.000077455 -0.000061700 15 6 -0.000157258 0.000091420 -0.000018021 16 1 -0.000048397 -0.000038723 -0.000041757 17 1 0.000064604 0.000088158 0.000093278 18 6 -0.002804728 0.000515274 0.000091619 19 8 0.001565401 -0.000053201 -0.000205951 20 8 0.001562658 -0.000743695 0.000393641 21 1 -0.000468529 0.000153877 -0.000166660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002804728 RMS 0.000487608 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. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5890455573 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 The nuclear repulsion energy is now 472.5890455573 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) = -424.447959684 A.U. after 9 cycles Convg = 0.8880D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 159 NOA= 35 NOB= 35 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 75.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19912 -19.14119 -10.31922 -10.20203 -10.18844 Alpha occ. eigenvalues -- -10.17924 -10.17889 -10.17588 -10.17413 -1.10637 Alpha occ. eigenvalues -- -1.01544 -0.83433 -0.75739 -0.73958 -0.65626 Alpha occ. eigenvalues -- -0.60974 -0.58441 -0.54958 -0.49742 -0.48537 Alpha occ. eigenvalues -- -0.46556 -0.44965 -0.43424 -0.42873 -0.41251 Alpha occ. eigenvalues -- -0.38171 -0.37690 -0.36934 -0.34648 -0.34160 Alpha occ. eigenvalues -- -0.32236 -0.31726 -0.30881 -0.29965 -0.27246 Alpha virt. eigenvalues -- 0.00800 0.06691 0.09189 0.10918 0.13409 Alpha virt. eigenvalues -- 0.13954 0.16434 0.16964 0.17815 0.17945 Alpha virt. eigenvalues -- 0.18200 0.18528 0.19138 0.20879 0.23774 Alpha virt. eigenvalues -- 0.24643 0.25762 0.26049 0.27535 0.29110 Alpha virt. eigenvalues -- 0.34815 0.36745 0.51146 0.51773 0.53486 Alpha virt. eigenvalues -- 0.54665 0.55817 0.56473 0.57936 0.62202 Alpha virt. eigenvalues -- 0.62827 0.66040 0.66534 0.68729 0.70101 Alpha virt. eigenvalues -- 0.71178 0.72727 0.76330 0.77291 0.77516 Alpha virt. eigenvalues -- 0.82507 0.83062 0.84077 0.85565 0.86006 Alpha virt. eigenvalues -- 0.88814 0.89590 0.90248 0.91176 0.92333 Alpha virt. eigenvalues -- 0.93329 0.94426 0.95893 0.97156 0.97747 Alpha virt. eigenvalues -- 0.98161 1.04740 1.07178 1.11718 1.13130 Alpha virt. eigenvalues -- 1.17671 1.21025 1.24102 1.35547 1.37547 Alpha virt. eigenvalues -- 1.38805 1.39822 1.42400 1.53204 1.54736 Alpha virt. eigenvalues -- 1.61171 1.66745 1.67593 1.69769 1.71588 Alpha virt. eigenvalues -- 1.73727 1.77048 1.79000 1.80511 1.85413 Alpha virt. eigenvalues -- 1.86983 1.87134 1.89741 1.92010 1.94774 Alpha virt. eigenvalues -- 1.97672 1.97844 2.00319 2.02365 2.02864 Alpha virt. eigenvalues -- 2.08911 2.10973 2.12779 2.17512 2.27853 Alpha virt. eigenvalues -- 2.29167 2.31795 2.33334 2.37276 2.38328 Alpha virt. eigenvalues -- 2.39342 2.42347 2.45282 2.49241 2.59290 Alpha virt. eigenvalues -- 2.61705 2.62572 2.64769 2.69681 2.73017 Alpha virt. eigenvalues -- 2.76819 2.81705 2.88214 2.98936 3.11196 Alpha virt. eigenvalues -- 3.85573 4.09786 4.15902 4.26772 4.29948 Alpha virt. eigenvalues -- 4.36991 4.55479 4.56633 4.67211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.175867 0.350067 0.363564 -0.035240 -0.045489 -0.037474 2 H 0.350067 0.603867 -0.038202 -0.004411 0.006441 -0.005404 3 C 0.363564 -0.038202 5.030543 0.367561 0.369576 0.376751 4 H -0.035240 -0.004411 0.367561 0.585882 -0.035426 -0.029653 5 H -0.045489 0.006441 0.369576 -0.035426 0.602375 -0.038306 6 C -0.037474 -0.005404 0.376751 -0.029653 -0.038306 4.996810 7 H -0.005677 0.005120 -0.041650 -0.004030 0.005800 0.373090 8 C -0.014126 -0.000876 -0.042010 0.004388 -0.004534 0.384057 9 H 0.004615 -0.000024 -0.033071 -0.002405 -0.004234 0.371631 10 H -0.001023 0.000167 -0.004811 -0.000037 0.004799 -0.041046 11 H 0.000229 -0.000033 0.004749 -0.000148 -0.000045 -0.032418 12 C -0.033354 -0.002227 -0.013555 0.000018 -0.000388 -0.046580 13 H 0.004225 -0.000078 0.000147 0.000012 -0.000034 0.004790 14 H -0.006060 0.004747 -0.000804 -0.000027 0.000155 -0.004518 15 C 0.364683 -0.044816 -0.038096 0.004970 -0.005745 -0.012638 16 H -0.038547 0.005967 -0.005598 -0.000063 0.005200 -0.000635 17 H -0.035995 -0.003918 0.004665 -0.000161 -0.000056 0.000108 18 C 0.322905 -0.030196 -0.027847 -0.004930 -0.002313 0.002725 19 O -0.084809 0.002411 -0.002126 -0.000004 0.001418 -0.000049 20 O -0.096009 0.002458 0.000621 0.005577 -0.000077 0.000031 21 H 0.011460 -0.000457 -0.000235 -0.000222 -0.000068 0.000013 7 8 9 10 11 12 1 C -0.005677 -0.014126 0.004615 -0.001023 0.000229 -0.033354 2 H 0.005120 -0.000876 -0.000024 0.000167 -0.000033 -0.002227 3 C -0.041650 -0.042010 -0.033071 -0.004811 0.004749 -0.013555 4 H -0.004030 0.004388 -0.002405 -0.000037 -0.000148 0.000018 5 H 0.005800 -0.004534 -0.004234 0.004799 -0.000045 -0.000388 6 C 0.373090 0.384057 0.371631 -0.041046 -0.032418 -0.046580 7 H 0.608961 -0.040518 -0.035733 0.005943 -0.004262 -0.004512 8 C -0.040518 4.989018 -0.031736 0.372891 0.372200 0.383479 9 H -0.035733 -0.031736 0.591907 -0.004226 -0.002270 0.004785 10 H 0.005943 0.372891 -0.004226 0.608473 -0.035476 -0.041192 11 H -0.004262 0.372200 -0.002270 -0.035476 0.588452 -0.032060 12 C -0.004512 0.383479 0.004785 -0.041192 -0.032060 5.015515 13 H -0.000061 -0.031827 -0.000153 -0.004300 -0.002273 0.372418 14 H 0.004988 -0.041272 -0.000060 0.006004 -0.004285 0.369933 15 C -0.000757 -0.040764 0.000051 -0.004105 0.004580 0.360135 16 H 0.000155 -0.004415 -0.000023 0.004624 -0.000039 -0.037715 17 H -0.000026 0.004567 0.000011 -0.000043 -0.000152 -0.032188 18 C -0.000023 0.000035 -0.000084 -0.000038 0.000008 0.004549 19 O -0.000001 -0.000006 0.000000 -0.000003 0.000000 0.000451 20 O 0.000005 -0.000004 -0.000001 0.000000 0.000000 -0.000032 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C 0.004225 -0.006060 0.364683 -0.038547 -0.035995 0.322905 2 H -0.000078 0.004747 -0.044816 0.005967 -0.003918 -0.030196 3 C 0.000147 -0.000804 -0.038096 -0.005598 0.004665 -0.027847 4 H 0.000012 -0.000027 0.004970 -0.000063 -0.000161 -0.004930 5 H -0.000034 0.000155 -0.005745 0.005200 -0.000056 -0.002313 6 C 0.004790 -0.004518 -0.012638 -0.000635 0.000108 0.002725 7 H -0.000061 0.004988 -0.000757 0.000155 -0.000026 -0.000023 8 C -0.031827 -0.041272 -0.040764 -0.004415 0.004567 0.000035 9 H -0.000153 -0.000060 0.000051 -0.000023 0.000011 -0.000084 10 H -0.004300 0.006004 -0.004105 0.004624 -0.000043 -0.000038 11 H -0.002273 -0.004285 0.004580 -0.000039 -0.000152 0.000008 12 C 0.372418 0.369933 0.360135 -0.037715 -0.032188 0.004549 13 H 0.591066 -0.036212 -0.032517 -0.004115 -0.002381 -0.000102 14 H -0.036212 0.614807 -0.038671 0.005572 -0.004012 -0.000093 15 C -0.032517 -0.038671 5.026642 0.371136 0.371079 -0.036274 16 H -0.004115 0.005572 0.371136 0.581505 -0.033973 -0.005803 17 H -0.002381 -0.004012 0.371079 -0.033973 0.595270 -0.002325 18 C -0.000102 -0.000093 -0.036274 -0.005803 -0.002325 4.365364 19 O 0.000000 -0.000003 0.002890 0.006259 0.001542 0.576891 20 O 0.000000 -0.000001 0.002767 0.000106 0.000046 0.270481 21 H 0.000000 0.000000 -0.000335 -0.000006 -0.000011 -0.006567 19 20 21 1 C -0.084809 -0.096009 0.011460 2 H 0.002411 0.002458 -0.000457 3 C -0.002126 0.000621 -0.000235 4 H -0.000004 0.005577 -0.000222 5 H 0.001418 -0.000077 -0.000068 6 C -0.000049 0.000031 0.000013 7 H -0.000001 0.000005 0.000000 8 C -0.000006 -0.000004 0.000000 9 H 0.000000 -0.000001 0.000000 10 H -0.000003 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000451 -0.000032 0.000002 13 H 0.000000 0.000000 0.000000 14 H -0.000003 -0.000001 0.000000 15 C 0.002890 0.002767 -0.000335 16 H 0.006259 0.000106 -0.000006 17 H 0.001542 0.000046 -0.000011 18 C 0.576891 0.270481 -0.006567 19 O 8.041024 -0.087192 0.012531 20 O -0.087192 8.265451 0.211134 21 H 0.012531 0.211134 0.373394 Mulliken atomic charges: 1 1 C -0.163811 2 H 0.149396 3 C -0.270174 4 H 0.148348 5 H 0.140950 6 C -0.261286 7 H 0.133187 8 C -0.258550 9 H 0.141018 10 H 0.133399 11 H 0.143245 12 C -0.267486 13 H 0.141394 14 H 0.129813 15 C -0.254217 16 H 0.150409 17 H 0.137952 18 C 0.573636 19 O -0.471227 20 O -0.575362 21 H 0.399365 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014415 2 H 0.000000 3 C 0.019124 4 H 0.000000 5 H 0.000000 6 C 0.012920 7 H 0.000000 8 C 0.018094 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.003720 13 H 0.000000 14 H 0.000000 15 C 0.034144 16 H 0.000000 17 H 0.000000 18 C 0.573636 19 O -0.471227 20 O -0.175996 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.026935 2 H -0.029415 3 C 0.114174 4 H -0.037994 5 H -0.038613 6 C 0.124318 7 H -0.050451 8 C 0.112066 9 H -0.058425 10 H -0.047594 11 H -0.048966 12 C 0.125571 13 H -0.053699 14 H -0.051820 15 C 0.100493 16 H -0.019130 17 H -0.046900 18 C 1.063336 19 O -0.706180 20 O -0.685752 21 H 0.261918 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056350 2 H 0.000000 3 C 0.037566 4 H 0.000000 5 H 0.000000 6 C 0.015442 7 H 0.000000 8 C 0.015507 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.020052 13 H 0.000000 14 H 0.000000 15 C 0.034463 16 H 0.000000 17 H 0.000000 18 C 1.063336 19 O -0.706180 20 O -0.423834 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1353.6310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1578 Y= 1.1733 Z= -0.7398 Tot= 1.8068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2775 YY= -56.8702 ZZ= -55.6055 XY= -3.6867 XZ= 1.8990 YZ= 2.5695 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3069 YY= -2.2858 ZZ= -1.0211 XY= -3.6867 XZ= 1.8990 YZ= 2.5695 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.6139 YYY= 0.7315 ZZZ= 0.2176 XYY= 0.1415 XXY= 13.1264 XXZ= -4.8300 XZZ= -2.3567 YZZ= 0.6074 YYZ= -0.4625 XYZ= -6.1842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1008.5629 YYYY= -413.1216 ZZZZ= -145.9659 XXXY= -48.8896 XXXZ= 14.0313 YYYX= -5.3502 YYYZ= -0.4186 ZZZX= 0.0394 ZZZY= -3.6170 XXYY= -271.3118 XXZZ= -228.5444 YYZZ= -95.3662 XXYZ= 12.3541 YYXZ= 4.0811 ZZXY= -0.5249 N-N= 4.725890455573D+02 E-N=-1.933614181284D+03 KE= 4.204846235196D+02 Exact polarizability: 87.530 -0.390 74.886 -0.748 -2.682 64.437 Approx polarizability: 106.833 1.577 107.871 -2.635 -10.988 103.255 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415529 -0.000276376 0.000053383 2 1 0.000043038 0.000059284 -0.000004141 3 6 0.000096454 0.000236731 0.000161093 4 1 -0.000075354 0.000144873 -0.000040246 5 1 0.000009821 -0.000063978 0.000034184 6 6 0.000230709 -0.000060095 -0.000104478 7 1 -0.000026910 0.000041892 0.000066831 8 6 0.000192517 -0.000012908 0.000070094 9 1 -0.000121509 -0.000123992 -0.000079926 10 1 0.000091701 0.000027768 -0.000055588 11 1 -0.000385943 -0.000028718 0.000098962 12 6 0.000220863 0.000053922 -0.000067394 13 1 -0.000117478 0.000182829 -0.000045281 14 1 -0.000003767 -0.000071329 0.000059969 15 6 0.000160125 -0.000100922 0.000020267 16 1 0.000056262 0.000039789 0.000046433 17 1 -0.000058261 -0.000095159 -0.000095198 18 6 0.002800135 -0.000530879 -0.000101851 19 8 -0.001572437 0.000033538 0.000227626 20 8 -0.001544752 0.000727289 -0.000418384 21 1 0.000420317 -0.000183559 0.000173646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800135 RMS 0.000485921 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. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5890455573 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 The nuclear repulsion energy is now 472.5890455573 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) = -424.446515164 A.U. after 9 cycles Convg = 0.9465D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 159 NOA= 35 NOB= 35 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 75.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19378 -19.13553 -10.31442 -10.20158 -10.19215 Alpha occ. eigenvalues -- -10.18708 -10.18099 -10.17853 -10.17766 -1.10089 Alpha occ. eigenvalues -- -1.00975 -0.83671 -0.76003 -0.74267 -0.65579 Alpha occ. eigenvalues -- -0.61292 -0.58541 -0.55142 -0.49646 -0.48150 Alpha occ. eigenvalues -- -0.46496 -0.45124 -0.43701 -0.43005 -0.41064 Alpha occ. eigenvalues -- -0.38245 -0.37923 -0.37185 -0.34883 -0.34509 Alpha occ. eigenvalues -- -0.32186 -0.31729 -0.31042 -0.30256 -0.26779 Alpha virt. eigenvalues -- 0.01231 0.07300 0.08905 0.10560 0.13057 Alpha virt. eigenvalues -- 0.13647 0.15807 0.16636 0.17152 0.17646 Alpha virt. eigenvalues -- 0.18009 0.18106 0.18960 0.20769 0.23491 Alpha virt. eigenvalues -- 0.24453 0.25474 0.25773 0.27394 0.28836 Alpha virt. eigenvalues -- 0.34984 0.37086 0.50877 0.51505 0.53427 Alpha virt. eigenvalues -- 0.54562 0.55435 0.56270 0.57912 0.61978 Alpha virt. eigenvalues -- 0.62536 0.65808 0.66733 0.68696 0.69902 Alpha virt. eigenvalues -- 0.70937 0.72676 0.76469 0.77327 0.77444 Alpha virt. eigenvalues -- 0.82455 0.82896 0.84113 0.85362 0.85760 Alpha virt. eigenvalues -- 0.88354 0.89600 0.90140 0.90899 0.92165 Alpha virt. eigenvalues -- 0.92982 0.94502 0.96060 0.96506 0.97710 Alpha virt. eigenvalues -- 0.98041 1.05050 1.07182 1.12113 1.13440 Alpha virt. eigenvalues -- 1.17452 1.20815 1.24111 1.35465 1.37417 Alpha virt. eigenvalues -- 1.38591 1.40086 1.42476 1.53422 1.54553 Alpha virt. eigenvalues -- 1.60917 1.66971 1.67680 1.69692 1.71356 Alpha virt. eigenvalues -- 1.73569 1.77290 1.79331 1.80908 1.85464 Alpha virt. eigenvalues -- 1.86912 1.87162 1.89681 1.91711 1.94760 Alpha virt. eigenvalues -- 1.97570 1.97819 2.00144 2.02253 2.02634 Alpha virt. eigenvalues -- 2.08721 2.10962 2.12583 2.17308 2.27614 Alpha virt. eigenvalues -- 2.29150 2.31613 2.33105 2.36903 2.38172 Alpha virt. eigenvalues -- 2.38899 2.42346 2.45302 2.49340 2.59337 Alpha virt. eigenvalues -- 2.61686 2.62374 2.64626 2.69869 2.72860 Alpha virt. eigenvalues -- 2.76453 2.81891 2.88598 2.99479 3.11651 Alpha virt. eigenvalues -- 3.86107 4.10018 4.15689 4.26455 4.29946 Alpha virt. eigenvalues -- 4.37233 4.54895 4.56370 4.67254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174169 0.350080 0.364851 -0.034817 -0.044575 -0.037585 2 H 0.350080 0.605051 -0.039246 -0.004356 0.006426 -0.005602 3 C 0.364851 -0.039246 5.029695 0.366266 0.369612 0.377328 4 H -0.034817 -0.004356 0.366266 0.591445 -0.035594 -0.030381 5 H -0.044575 0.006426 0.369612 -0.035594 0.600908 -0.038726 6 C -0.037585 -0.005602 0.377328 -0.030381 -0.038726 5.001924 7 H -0.005502 0.005139 -0.041381 -0.004082 0.005855 0.371424 8 C -0.014097 -0.000858 -0.041976 0.004411 -0.004589 0.383856 9 H 0.004666 -0.000022 -0.033509 -0.002420 -0.004285 0.368197 10 H -0.001042 0.000166 -0.004734 -0.000036 0.004760 -0.041112 11 H 0.000227 -0.000032 0.004806 -0.000153 -0.000043 -0.033402 12 C -0.033275 -0.002448 -0.013356 0.000017 -0.000392 -0.046715 13 H 0.004190 -0.000076 0.000142 0.000012 -0.000034 0.004795 14 H -0.006013 0.004780 -0.000807 -0.000027 0.000155 -0.004705 15 C 0.364863 -0.044225 -0.038138 0.004976 -0.005510 -0.012640 16 H -0.038838 0.005915 -0.005709 -0.000061 0.005161 -0.000606 17 H -0.035189 -0.003875 0.004632 -0.000158 -0.000056 0.000124 18 C 0.321503 -0.029812 -0.027839 -0.004896 -0.002190 0.002729 19 O -0.084417 0.002352 -0.002147 -0.000005 0.001451 -0.000048 20 O -0.096931 0.002674 0.000603 0.005788 -0.000065 0.000033 21 H 0.011307 -0.000447 -0.000218 -0.000228 -0.000067 0.000013 7 8 9 10 11 12 1 C -0.005502 -0.014097 0.004666 -0.001042 0.000227 -0.033275 2 H 0.005139 -0.000858 -0.000022 0.000166 -0.000032 -0.002448 3 C -0.041381 -0.041976 -0.033509 -0.004734 0.004806 -0.013356 4 H -0.004082 0.004411 -0.002420 -0.000036 -0.000153 0.000017 5 H 0.005855 -0.004589 -0.004285 0.004760 -0.000043 -0.000392 6 C 0.371424 0.383856 0.368197 -0.041112 -0.033402 -0.046715 7 H 0.616990 -0.040653 -0.037531 0.006024 -0.004352 -0.004400 8 C -0.040653 4.992834 -0.032446 0.372632 0.369279 0.383423 9 H -0.037531 -0.032446 0.611161 -0.004303 -0.002290 0.004839 10 H 0.006024 0.372632 -0.004303 0.608855 -0.036575 -0.040434 11 H -0.004352 0.369279 -0.002290 -0.036575 0.605038 -0.032317 12 C -0.004400 0.383423 0.004839 -0.040434 -0.032317 5.015267 13 H -0.000063 -0.032140 -0.000157 -0.004312 -0.002282 0.373216 14 H 0.005037 -0.042109 -0.000060 0.006031 -0.004327 0.369498 15 C -0.000782 -0.040656 0.000037 -0.003849 0.004594 0.359407 16 H 0.000155 -0.004596 -0.000022 0.004579 -0.000038 -0.038095 17 H -0.000027 0.004534 0.000011 -0.000044 -0.000152 -0.031822 18 C -0.000022 0.000032 -0.000084 -0.000040 0.000008 0.004634 19 O 0.000000 -0.000007 0.000000 -0.000002 0.000000 0.000457 20 O 0.000005 -0.000004 -0.000001 0.000000 0.000000 -0.000032 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C 0.004190 -0.006013 0.364863 -0.038838 -0.035189 0.321503 2 H -0.000076 0.004780 -0.044225 0.005915 -0.003875 -0.029812 3 C 0.000142 -0.000807 -0.038138 -0.005709 0.004632 -0.027839 4 H 0.000012 -0.000027 0.004976 -0.000061 -0.000158 -0.004896 5 H -0.000034 0.000155 -0.005510 0.005161 -0.000056 -0.002190 6 C 0.004795 -0.004705 -0.012640 -0.000606 0.000124 0.002729 7 H -0.000063 0.005037 -0.000782 0.000155 -0.000027 -0.000022 8 C -0.032140 -0.042109 -0.040656 -0.004596 0.004534 0.000032 9 H -0.000157 -0.000060 0.000037 -0.000022 0.000011 -0.000084 10 H -0.004312 0.006031 -0.003849 0.004579 -0.000044 -0.000040 11 H -0.002282 -0.004327 0.004594 -0.000038 -0.000152 0.000008 12 C 0.373216 0.369498 0.359407 -0.038095 -0.031822 0.004634 13 H 0.586519 -0.036069 -0.031794 -0.004034 -0.002373 -0.000097 14 H -0.036069 0.617348 -0.038190 0.005527 -0.003968 -0.000101 15 C -0.031794 -0.038190 5.022402 0.372562 0.373849 -0.036099 16 H -0.004034 0.005527 0.372562 0.575297 -0.032420 -0.005457 17 H -0.002373 -0.003968 0.373849 -0.032420 0.578312 -0.002296 18 C -0.000097 -0.000101 -0.036099 -0.005457 -0.002296 4.362497 19 O 0.000000 -0.000003 0.003074 0.006245 0.001492 0.578733 20 O 0.000000 -0.000001 0.002751 0.000111 0.000048 0.269764 21 H 0.000000 0.000000 -0.000325 -0.000006 -0.000010 -0.006602 19 20 21 1 C -0.084417 -0.096931 0.011307 2 H 0.002352 0.002674 -0.000447 3 C -0.002147 0.000603 -0.000218 4 H -0.000005 0.005788 -0.000228 5 H 0.001451 -0.000065 -0.000067 6 C -0.000048 0.000033 0.000013 7 H 0.000000 0.000005 0.000000 8 C -0.000007 -0.000004 0.000000 9 H 0.000000 -0.000001 0.000000 10 H -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000457 -0.000032 0.000002 13 H 0.000000 0.000000 0.000000 14 H -0.000003 -0.000001 0.000000 15 C 0.003074 0.002751 -0.000325 16 H 0.006245 0.000111 -0.000006 17 H 0.001492 0.000048 -0.000010 18 C 0.578733 0.269764 -0.006602 19 O 8.029128 -0.087028 0.012277 20 O -0.087028 8.268770 0.213277 21 H 0.012277 0.213277 0.365965 Mulliken atomic charges: 1 1 C -0.163577 2 H 0.148416 3 C -0.268874 4 H 0.144297 5 H 0.141798 6 C -0.258901 7 H 0.128167 8 C -0.256870 9 H 0.128220 10 H 0.133435 11 H 0.132010 12 C -0.267475 13 H 0.144556 14 H 0.128004 15 C -0.256307 16 H 0.154331 17 H 0.149388 18 C 0.575634 19 O -0.461551 20 O -0.579763 21 H 0.405062 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015161 2 H 0.000000 3 C 0.017220 4 H 0.000000 5 H 0.000000 6 C -0.002514 7 H 0.000000 8 C 0.008575 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.005085 13 H 0.000000 14 H 0.000000 15 C 0.047412 16 H 0.000000 17 H 0.000000 18 C 0.575634 19 O -0.461551 20 O -0.174701 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.022130 2 H -0.030983 3 C 0.112671 4 H -0.040815 5 H -0.037990 6 C 0.129024 7 H -0.055079 8 C 0.114989 9 H -0.070787 10 H -0.048311 11 H -0.059467 12 C 0.125248 13 H -0.051114 14 H -0.053032 15 C 0.095494 16 H -0.015342 17 H -0.036464 18 C 1.059705 19 O -0.693320 20 O -0.692189 21 H 0.269893 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.053113 2 H 0.000000 3 C 0.033866 4 H 0.000000 5 H 0.000000 6 C 0.003158 7 H 0.000000 8 C 0.007210 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.021102 13 H 0.000000 14 H 0.000000 15 C 0.043687 16 H 0.000000 17 H 0.000000 18 C 1.059705 19 O -0.693320 20 O -0.422296 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1353.8625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7395 Y= 0.8153 Z= -0.7232 Tot= 1.3171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5637 YY= -56.8902 ZZ= -55.6107 XY= -3.8962 XZ= 1.8290 YZ= 2.5439 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1245 YY= -2.2020 ZZ= -0.9225 XY= -3.8962 XZ= 1.8290 YZ= 2.5439 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.3463 YYY= -1.2353 ZZZ= 0.2971 XYY= -0.6788 XXY= 11.8325 XXZ= -4.7096 XZZ= -2.7346 YZZ= 0.2603 YYZ= -0.6242 XYZ= -6.2185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.9476 YYYY= -413.4874 ZZZZ= -146.0288 XXXY= -50.8263 XXXZ= 13.5125 YYYX= -7.0416 YYYZ= -0.4856 ZZZX= -0.0376 ZZZY= -3.6473 XXYY= -272.2387 XXZZ= -228.8453 YYZZ= -95.3888 XXYZ= 11.8521 YYXZ= 3.6883 ZZXY= -0.7220 N-N= 4.725890455573D+02 E-N=-1.933578479816D+03 KE= 4.204815831383D+02 Exact polarizability: 87.394 -0.350 74.912 -0.775 -2.695 64.478 Approx polarizability: 106.628 1.609 107.946 -2.708 -11.068 103.359 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145443 -0.000043967 0.000003329 2 1 -0.000002633 -0.000005976 -0.000059476 3 6 -0.000021051 -0.000244798 -0.000093819 4 1 -0.000172773 0.000220336 -0.000045130 5 1 0.000047335 -0.000048929 -0.000000584 6 6 -0.000036166 -0.000183753 0.000086136 7 1 -0.000038949 -0.000028825 -0.000152590 8 6 -0.000003534 -0.000161232 0.000021763 9 1 0.000128967 0.000261896 0.000185344 10 1 0.000001701 0.000046700 -0.000049125 11 1 0.000034107 0.000011487 0.000007414 12 6 0.000025424 -0.000179928 -0.000023074 13 1 -0.000154971 0.000277959 -0.000051392 14 1 0.000046449 -0.000043306 0.000003949 15 6 0.000000831 -0.000188332 0.000044263 16 1 -0.000007892 -0.000067456 -0.000092043 17 1 0.000136123 0.000180466 0.000158817 18 6 0.000211939 -0.002041648 0.001182756 19 8 0.000387190 0.001365563 -0.000645288 20 8 -0.000779006 0.001438098 -0.000415180 21 1 0.000051466 -0.000564356 -0.000066071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041648 RMS 0.000434349 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. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5890455573 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 The nuclear repulsion energy is now 472.5890455573 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) = -424.448262453 A.U. after 9 cycles Convg = 0.9390D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 159 NOA= 35 NOB= 35 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 75.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19196 -19.13684 -10.31515 -10.20154 -10.18698 Alpha occ. eigenvalues -- -10.18371 -10.18329 -10.18107 -10.18072 -1.10022 Alpha occ. eigenvalues -- -1.01021 -0.83646 -0.75983 -0.74260 -0.65525 Alpha occ. eigenvalues -- -0.61261 -0.58418 -0.55176 -0.49653 -0.48189 Alpha occ. eigenvalues -- -0.46489 -0.44946 -0.43867 -0.42851 -0.41097 Alpha occ. eigenvalues -- -0.38220 -0.37911 -0.37149 -0.34834 -0.34491 Alpha occ. eigenvalues -- -0.32254 -0.31736 -0.31081 -0.30257 -0.26890 Alpha virt. eigenvalues -- 0.01191 0.07563 0.09004 0.10600 0.13080 Alpha virt. eigenvalues -- 0.13658 0.15988 0.16697 0.17440 0.17602 Alpha virt. eigenvalues -- 0.17746 0.18198 0.18780 0.20732 0.23510 Alpha virt. eigenvalues -- 0.24422 0.25572 0.25915 0.27416 0.28731 Alpha virt. eigenvalues -- 0.34933 0.36865 0.51143 0.51515 0.53420 Alpha virt. eigenvalues -- 0.54542 0.55522 0.56249 0.57735 0.62093 Alpha virt. eigenvalues -- 0.62703 0.65603 0.66665 0.68759 0.69939 Alpha virt. eigenvalues -- 0.70831 0.72670 0.76674 0.77346 0.77443 Alpha virt. eigenvalues -- 0.82394 0.83037 0.84046 0.85430 0.85699 Alpha virt. eigenvalues -- 0.88505 0.89264 0.90111 0.90995 0.92267 Alpha virt. eigenvalues -- 0.93077 0.94651 0.96015 0.96467 0.97596 Alpha virt. eigenvalues -- 0.98304 1.04915 1.07305 1.11951 1.13279 Alpha virt. eigenvalues -- 1.17499 1.20868 1.24264 1.35413 1.37510 Alpha virt. eigenvalues -- 1.38557 1.40102 1.42487 1.53390 1.54639 Alpha virt. eigenvalues -- 1.60826 1.66967 1.67757 1.69745 1.71451 Alpha virt. eigenvalues -- 1.73579 1.77340 1.79218 1.80832 1.85418 Alpha virt. eigenvalues -- 1.86922 1.87115 1.89701 1.91743 1.94725 Alpha virt. eigenvalues -- 1.97543 1.97901 2.00157 2.02157 2.02600 Alpha virt. eigenvalues -- 2.08699 2.11012 2.12560 2.17331 2.27652 Alpha virt. eigenvalues -- 2.29136 2.31656 2.33109 2.36841 2.38383 Alpha virt. eigenvalues -- 2.38862 2.42399 2.45414 2.49335 2.59281 Alpha virt. eigenvalues -- 2.61771 2.62320 2.64543 2.69823 2.72760 Alpha virt. eigenvalues -- 2.76602 2.82061 2.88473 2.99271 3.11612 Alpha virt. eigenvalues -- 3.86241 4.10009 4.15659 4.26464 4.29892 Alpha virt. eigenvalues -- 4.37214 4.54915 4.56345 4.67264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176174 0.350592 0.364245 -0.034516 -0.045603 -0.037528 2 H 0.350592 0.600890 -0.037641 -0.004338 0.006386 -0.005536 3 C 0.364245 -0.037641 5.025173 0.370541 0.370354 0.377032 4 H -0.034516 -0.004338 0.370541 0.567474 -0.034044 -0.029089 5 H -0.045603 0.006386 0.370354 -0.034044 0.600150 -0.038857 6 C -0.037528 -0.005536 0.377032 -0.029089 -0.038857 4.994479 7 H -0.005572 0.005094 -0.041012 -0.003969 0.005748 0.373722 8 C -0.014044 -0.000851 -0.042013 0.004355 -0.004772 0.384300 9 H 0.004585 -0.000022 -0.032375 -0.002401 -0.004154 0.372457 10 H -0.001041 0.000166 -0.004604 -0.000039 0.004815 -0.040466 11 H 0.000217 -0.000033 0.004763 -0.000146 -0.000044 -0.032455 12 C -0.033432 -0.002404 -0.013488 0.000031 -0.000357 -0.046635 13 H 0.004269 -0.000075 0.000138 0.000012 -0.000033 0.004842 14 H -0.005822 0.004696 -0.000818 -0.000027 0.000154 -0.004346 15 C 0.363597 -0.045604 -0.038227 0.004943 -0.005969 -0.012379 16 H -0.038020 0.005964 -0.005420 -0.000065 0.005239 -0.000658 17 H -0.035443 -0.003864 0.004662 -0.000158 -0.000053 0.000102 18 C 0.322655 -0.029151 -0.027917 -0.004747 -0.002281 0.002753 19 O -0.085182 0.002393 -0.002126 -0.000004 0.001427 -0.000049 20 O -0.096923 0.002515 0.000585 0.005561 -0.000080 0.000032 21 H 0.011236 -0.000439 -0.000213 -0.000214 -0.000066 0.000013 7 8 9 10 11 12 1 C -0.005572 -0.014044 0.004585 -0.001041 0.000217 -0.033432 2 H 0.005094 -0.000851 -0.000022 0.000166 -0.000033 -0.002404 3 C -0.041012 -0.042013 -0.032375 -0.004604 0.004763 -0.013488 4 H -0.003969 0.004355 -0.002401 -0.000039 -0.000146 0.000031 5 H 0.005748 -0.004772 -0.004154 0.004815 -0.000044 -0.000357 6 C 0.373722 0.384300 0.372457 -0.040466 -0.032455 -0.046635 7 H 0.606192 -0.041172 -0.035158 0.005961 -0.004286 -0.004658 8 C -0.041172 4.992819 -0.032143 0.371783 0.369838 0.383218 9 H -0.035158 -0.032143 0.586751 -0.004241 -0.002274 0.004793 10 H 0.005961 0.371783 -0.004241 0.613445 -0.036727 -0.041538 11 H -0.004286 0.369838 -0.002274 -0.036727 0.602271 -0.032885 12 C -0.004658 0.383218 0.004793 -0.041538 -0.032885 5.020946 13 H -0.000059 -0.032647 -0.000157 -0.004395 -0.002286 0.368740 14 H 0.004968 -0.041099 -0.000061 0.006083 -0.004362 0.369135 15 C -0.000761 -0.040827 0.000046 -0.004095 0.004638 0.359609 16 H 0.000155 -0.004482 -0.000023 0.004643 -0.000040 -0.038133 17 H -0.000026 0.004595 0.000011 -0.000044 -0.000156 -0.032781 18 C -0.000027 0.000033 -0.000080 -0.000039 0.000008 0.004547 19 O 0.000000 -0.000007 0.000000 -0.000003 0.000000 0.000468 20 O 0.000005 -0.000004 -0.000001 0.000000 0.000000 -0.000031 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C 0.004269 -0.005822 0.363597 -0.038020 -0.035443 0.322655 2 H -0.000075 0.004696 -0.045604 0.005964 -0.003864 -0.029151 3 C 0.000138 -0.000818 -0.038227 -0.005420 0.004662 -0.027917 4 H 0.000012 -0.000027 0.004943 -0.000065 -0.000158 -0.004747 5 H -0.000033 0.000154 -0.005969 0.005239 -0.000053 -0.002281 6 C 0.004842 -0.004346 -0.012379 -0.000658 0.000102 0.002753 7 H -0.000059 0.004968 -0.000761 0.000155 -0.000026 -0.000027 8 C -0.032647 -0.041099 -0.040827 -0.004482 0.004595 0.000033 9 H -0.000157 -0.000061 0.000046 -0.000023 0.000011 -0.000080 10 H -0.004395 0.006083 -0.004095 0.004643 -0.000044 -0.000039 11 H -0.002286 -0.004362 0.004638 -0.000040 -0.000156 0.000008 12 C 0.368740 0.369135 0.359609 -0.038133 -0.032781 0.004547 13 H 0.612255 -0.037847 -0.033237 -0.004177 -0.002398 -0.000102 14 H -0.037847 0.618093 -0.038223 0.005620 -0.004063 -0.000090 15 C -0.033237 -0.038223 5.029475 0.370128 0.369701 -0.035599 16 H -0.004177 0.005620 0.370128 0.584438 -0.034460 -0.005619 17 H -0.002398 -0.004063 0.369701 -0.034460 0.601301 -0.002355 18 C -0.000102 -0.000090 -0.035599 -0.005619 -0.002355 4.356710 19 O 0.000000 -0.000003 0.003115 0.006540 0.001658 0.575809 20 O 0.000000 -0.000001 0.002827 0.000110 0.000047 0.276943 21 H 0.000000 0.000000 -0.000328 -0.000006 -0.000011 -0.006720 19 20 21 1 C -0.085182 -0.096923 0.011236 2 H 0.002393 0.002515 -0.000439 3 C -0.002126 0.000585 -0.000213 4 H -0.000004 0.005561 -0.000214 5 H 0.001427 -0.000080 -0.000066 6 C -0.000049 0.000032 0.000013 7 H 0.000000 0.000005 0.000000 8 C -0.000007 -0.000004 0.000000 9 H 0.000000 -0.000001 0.000000 10 H -0.000003 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000468 -0.000031 0.000002 13 H 0.000000 0.000000 0.000000 14 H -0.000003 -0.000001 0.000000 15 C 0.003115 0.002827 -0.000328 16 H 0.006540 0.000110 -0.000006 17 H 0.001658 0.000047 -0.000011 18 C 0.575809 0.276943 -0.006720 19 O 8.044294 -0.086891 0.011711 20 O -0.086891 8.252275 0.214398 21 H 0.011711 0.214398 0.363616 Mulliken atomic charges: 1 1 C -0.164444 2 H 0.151260 3 C -0.271638 4 H 0.160839 5 H 0.142038 6 C -0.261733 7 H 0.134855 8 C -0.256878 9 H 0.144447 10 H 0.130334 11 H 0.133958 12 C -0.265147 13 H 0.127157 14 H 0.128012 15 C -0.252831 16 H 0.148267 17 H 0.133734 18 C 0.575268 19 O -0.473152 20 O -0.571368 21 H 0.407023 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013184 2 H 0.000000 3 C 0.031239 4 H 0.000000 5 H 0.000000 6 C 0.017568 7 H 0.000000 8 C 0.007413 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.009978 13 H 0.000000 14 H 0.000000 15 C 0.029170 16 H 0.000000 17 H 0.000000 18 C 0.575268 19 O -0.473152 20 O -0.164345 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.026828 2 H -0.028221 3 C 0.110155 4 H -0.026805 5 H -0.037085 6 C 0.122362 7 H -0.048754 8 C 0.115537 9 H -0.055150 10 H -0.050661 11 H -0.057971 12 C 0.130136 13 H -0.067077 14 H -0.054212 15 C 0.100998 16 H -0.020313 17 H -0.050604 18 C 1.065712 19 O -0.708810 20 O -0.685982 21 H 0.273572 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055049 2 H 0.000000 3 C 0.046266 4 H 0.000000 5 H 0.000000 6 C 0.018458 7 H 0.000000 8 C 0.006905 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.008848 13 H 0.000000 14 H 0.000000 15 C 0.030081 16 H 0.000000 17 H 0.000000 18 C 1.065712 19 O -0.708810 20 O -0.412411 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1353.8191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7359 Y= 1.5349 Z= -0.7491 Tot= 1.8597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4973 YY= -56.8875 ZZ= -55.6214 XY= -3.5499 XZ= 1.9635 YZ= 2.5513 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1714 YY= -2.2188 ZZ= -0.9526 XY= -3.5499 XZ= 1.9635 YZ= 2.5513 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.6576 YYY= 2.7303 ZZZ= 0.1914 XYY= -0.6612 XXY= 14.6577 XXZ= -4.9605 XZZ= -2.6668 YZZ= 0.9006 YYZ= -0.3769 XYZ= -6.1753 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1011.3310 YYYY= -413.2654 ZZZZ= -146.0496 XXXY= -48.3456 XXXZ= 14.6314 YYYX= -3.7695 YYYZ= -0.4944 ZZZX= 0.1171 ZZZY= -3.6574 XXYY= -272.2891 XXZZ= -228.8148 YYZZ= -95.4025 XXYZ= 12.1097 YYXZ= 4.3727 ZZXY= -0.3643 N-N= 4.725890455573D+02 E-N=-1.933586645303D+03 KE= 4.204804937777D+02 Exact polarizability: 87.360 -0.395 74.910 -0.745 -2.698 64.471 Approx polarizability: 106.621 1.559 107.908 -2.620 -11.041 103.318 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150200 0.000037992 -0.000008801 2 1 0.000005914 0.000007603 0.000059144 3 6 0.000025903 0.000233993 0.000103802 4 1 0.000150631 -0.000198813 0.000040906 5 1 -0.000054183 0.000047390 -0.000001138 6 6 0.000017409 0.000184494 -0.000094026 7 1 0.000031639 0.000041488 0.000147335 8 6 0.000012321 0.000174717 -0.000015777 9 1 -0.000136927 -0.000223852 -0.000179392 10 1 -0.000001972 -0.000034474 0.000053533 11 1 -0.000034581 0.000011444 -0.000007646 12 6 -0.000030059 0.000198536 0.000018927 13 1 0.000176255 -0.000293101 0.000059476 14 1 -0.000035806 0.000048738 -0.000003672 15 6 0.000017245 0.000190184 -0.000039851 16 1 0.000015123 0.000062004 0.000097186 17 1 -0.000129486 -0.000208083 -0.000164886 18 6 -0.000211228 0.002028339 -0.001191887 19 8 -0.000383391 -0.001397127 0.000662467 20 8 0.000773614 -0.001451958 0.000400477 21 1 -0.000058218 0.000540486 0.000063824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028339 RMS 0.000435625 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. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5890455573 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 The nuclear repulsion energy is now 472.5890455573 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) = -424.447917498 A.U. after 9 cycles Convg = 0.6801D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 159 NOA= 35 NOB= 35 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 75.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19238 -19.13663 -10.31497 -10.20089 -10.19044 Alpha occ. eigenvalues -- -10.18420 -10.18153 -10.18028 -10.18005 -1.10040 Alpha occ. eigenvalues -- -1.01017 -0.83647 -0.75981 -0.74261 -0.65546 Alpha occ. eigenvalues -- -0.61265 -0.58465 -0.55144 -0.49635 -0.48185 Alpha occ. eigenvalues -- -0.46481 -0.45041 -0.43767 -0.42939 -0.41088 Alpha occ. eigenvalues -- -0.38226 -0.37914 -0.37161 -0.34858 -0.34483 Alpha occ. eigenvalues -- -0.32233 -0.31746 -0.31060 -0.30263 -0.26879 Alpha virt. eigenvalues -- 0.01203 0.07467 0.09028 0.10563 0.13064 Alpha virt. eigenvalues -- 0.13688 0.15913 0.16756 0.17258 0.17677 Alpha virt. eigenvalues -- 0.17836 0.18175 0.18756 0.20761 0.23502 Alpha virt. eigenvalues -- 0.24460 0.25532 0.25819 0.27417 0.28786 Alpha virt. eigenvalues -- 0.34950 0.36974 0.50973 0.51494 0.53452 Alpha virt. eigenvalues -- 0.54569 0.55482 0.56287 0.57863 0.62017 Alpha virt. eigenvalues -- 0.62594 0.65738 0.66673 0.68737 0.69927 Alpha virt. eigenvalues -- 0.70898 0.72690 0.76583 0.77381 0.77442 Alpha virt. eigenvalues -- 0.82421 0.82967 0.84046 0.85331 0.85721 Alpha virt. eigenvalues -- 0.88439 0.89442 0.90082 0.91050 0.92195 Alpha virt. eigenvalues -- 0.93071 0.94583 0.96088 0.96468 0.97636 Alpha virt. eigenvalues -- 0.98172 1.04988 1.07270 1.11953 1.13291 Alpha virt. eigenvalues -- 1.17473 1.20820 1.24220 1.35463 1.37481 Alpha virt. eigenvalues -- 1.38582 1.40091 1.42488 1.53400 1.54591 Alpha virt. eigenvalues -- 1.60888 1.66976 1.67740 1.69736 1.71406 Alpha virt. eigenvalues -- 1.73566 1.77335 1.79257 1.80859 1.85416 Alpha virt. eigenvalues -- 1.86915 1.87116 1.89678 1.91721 1.94752 Alpha virt. eigenvalues -- 1.97561 1.97869 2.00152 2.02223 2.02615 Alpha virt. eigenvalues -- 2.08719 2.10989 2.12576 2.17310 2.27627 Alpha virt. eigenvalues -- 2.29152 2.31655 2.33080 2.36871 2.38271 Alpha virt. eigenvalues -- 2.38896 2.42400 2.45365 2.49357 2.59304 Alpha virt. eigenvalues -- 2.61738 2.62358 2.64577 2.69851 2.72819 Alpha virt. eigenvalues -- 2.76510 2.82000 2.88528 2.99307 3.11630 Alpha virt. eigenvalues -- 3.86213 4.09991 4.15663 4.26465 4.29907 Alpha virt. eigenvalues -- 4.37207 4.54911 4.56345 4.67294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.173193 0.352707 0.364830 -0.034339 -0.045529 -0.037486 2 H 0.352707 0.590574 -0.038007 -0.004295 0.006397 -0.005450 3 C 0.364830 -0.038007 5.028817 0.368739 0.367513 0.377275 4 H -0.034339 -0.004295 0.368739 0.577688 -0.035560 -0.029453 5 H -0.045529 0.006397 0.367513 -0.035560 0.613198 -0.039386 6 C -0.037486 -0.005450 0.377275 -0.029453 -0.039386 4.997245 7 H -0.005358 0.004936 -0.040622 -0.003998 0.005807 0.374802 8 C -0.014067 -0.000850 -0.042230 0.004388 -0.004813 0.384118 9 H 0.004647 -0.000017 -0.033433 -0.002431 -0.004248 0.369140 10 H -0.001051 0.000166 -0.004813 -0.000040 0.004951 -0.041415 11 H 0.000209 -0.000032 0.004786 -0.000148 -0.000047 -0.032652 12 C -0.033220 -0.002371 -0.013318 0.000012 -0.000381 -0.046426 13 H 0.004237 -0.000071 0.000147 0.000012 -0.000034 0.004823 14 H -0.005765 0.004575 -0.000806 -0.000026 0.000154 -0.004425 15 C 0.364294 -0.044083 -0.038689 0.004960 -0.005830 -0.012453 16 H -0.038999 0.005928 -0.005741 -0.000065 0.005362 -0.000631 17 H -0.034785 -0.003819 0.004631 -0.000156 -0.000057 0.000103 18 C 0.322085 -0.029051 -0.027621 -0.004740 -0.002285 0.002733 19 O -0.084964 0.002330 -0.002117 -0.000003 0.001459 -0.000048 20 O -0.096588 0.002534 0.000562 0.005681 -0.000064 0.000032 21 H 0.011272 -0.000433 -0.000215 -0.000223 -0.000067 0.000013 7 8 9 10 11 12 1 C -0.005358 -0.014067 0.004647 -0.001051 0.000209 -0.033220 2 H 0.004936 -0.000850 -0.000017 0.000166 -0.000032 -0.002371 3 C -0.040622 -0.042230 -0.033433 -0.004813 0.004786 -0.013318 4 H -0.003998 0.004388 -0.002431 -0.000040 -0.000148 0.000012 5 H 0.005807 -0.004813 -0.004248 0.004951 -0.000047 -0.000381 6 C 0.374802 0.384118 0.369140 -0.041415 -0.032652 -0.046426 7 H 0.599515 -0.040308 -0.035891 0.006001 -0.004296 -0.004372 8 C -0.040308 4.994825 -0.032767 0.369588 0.370154 0.383319 9 H -0.035891 -0.032767 0.605377 -0.004318 -0.002276 0.004829 10 H 0.006001 0.369588 -0.004318 0.624351 -0.037413 -0.041446 11 H -0.004296 0.370154 -0.002276 -0.037413 0.600986 -0.032172 12 C -0.004372 0.383319 0.004829 -0.041446 -0.032172 5.015755 13 H -0.000058 -0.032789 -0.000159 -0.004386 -0.002278 0.370669 14 H 0.004835 -0.041144 -0.000056 0.006054 -0.004311 0.371847 15 C -0.000768 -0.040983 0.000045 -0.004054 0.004611 0.359747 16 H 0.000154 -0.004701 -0.000023 0.004766 -0.000042 -0.038734 17 H -0.000026 0.004558 0.000011 -0.000047 -0.000151 -0.031755 18 C -0.000023 0.000048 -0.000083 -0.000040 0.000007 0.004564 19 O 0.000000 -0.000007 0.000000 -0.000003 0.000000 0.000461 20 O 0.000005 -0.000004 -0.000001 0.000000 0.000000 -0.000031 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C 0.004237 -0.005765 0.364294 -0.038999 -0.034785 0.322085 2 H -0.000071 0.004575 -0.044083 0.005928 -0.003819 -0.029051 3 C 0.000147 -0.000806 -0.038689 -0.005741 0.004631 -0.027621 4 H 0.000012 -0.000026 0.004960 -0.000065 -0.000156 -0.004740 5 H -0.000034 0.000154 -0.005830 0.005362 -0.000057 -0.002285 6 C 0.004823 -0.004425 -0.012453 -0.000631 0.000103 0.002733 7 H -0.000058 0.004835 -0.000768 0.000154 -0.000026 -0.000023 8 C -0.032789 -0.041144 -0.040983 -0.004701 0.004558 0.000048 9 H -0.000159 -0.000056 0.000045 -0.000023 0.000011 -0.000083 10 H -0.004386 0.006054 -0.004054 0.004766 -0.000047 -0.000040 11 H -0.002278 -0.004311 0.004611 -0.000042 -0.000151 0.000007 12 C 0.370669 0.371847 0.359747 -0.038734 -0.031755 0.004564 13 H 0.601016 -0.036117 -0.032779 -0.004111 -0.002396 -0.000101 14 H -0.036117 0.604516 -0.037613 0.005560 -0.003969 -0.000093 15 C -0.032779 -0.037613 5.026009 0.369507 0.372924 -0.035860 16 H -0.004111 0.005560 0.369507 0.590995 -0.033806 -0.005608 17 H -0.002396 -0.003969 0.372924 -0.033806 0.583210 -0.002331 18 C -0.000101 -0.000093 -0.035860 -0.005608 -0.002331 4.357517 19 O 0.000000 -0.000003 0.003045 0.006484 0.001561 0.576435 20 O 0.000000 -0.000001 0.002786 0.000111 0.000046 0.275401 21 H 0.000000 0.000000 -0.000328 -0.000006 -0.000010 -0.006676 19 20 21 1 C -0.084964 -0.096588 0.011272 2 H 0.002330 0.002534 -0.000433 3 C -0.002117 0.000562 -0.000215 4 H -0.000003 0.005681 -0.000223 5 H 0.001459 -0.000064 -0.000067 6 C -0.000048 0.000032 0.000013 7 H 0.000000 0.000005 0.000000 8 C -0.000007 -0.000004 0.000000 9 H 0.000000 -0.000001 0.000000 10 H -0.000003 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000461 -0.000031 0.000002 13 H 0.000000 0.000000 0.000000 14 H -0.000003 -0.000001 0.000000 15 C 0.003045 0.002786 -0.000328 16 H 0.006484 0.000111 -0.000006 17 H 0.001561 0.000046 -0.000010 18 C 0.576435 0.275401 -0.006676 19 O 8.042426 -0.086909 0.011887 20 O -0.086909 8.254948 0.213755 21 H 0.011887 0.213755 0.365516 Mulliken atomic charges: 1 1 C -0.165323 2 H 0.158330 3 C -0.269691 4 H 0.153996 5 H 0.133461 6 C -0.260461 7 H 0.139663 8 C -0.256337 9 H 0.131655 10 H 0.123151 11 H 0.135066 12 C -0.266978 13 H 0.134374 14 H 0.136788 15 C -0.254489 16 H 0.143598 17 H 0.146264 18 C 0.575722 19 O -0.472035 20 O -0.572265 21 H 0.405512 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006993 2 H 0.000000 3 C 0.017766 4 H 0.000000 5 H 0.000000 6 C 0.010857 7 H 0.000000 8 C 0.001880 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.004184 13 H 0.000000 14 H 0.000000 15 C 0.035373 16 H 0.000000 17 H 0.000000 18 C 0.575722 19 O -0.472035 20 O -0.166752 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.027502 2 H -0.023219 3 C 0.113835 4 H -0.033239 5 H -0.043928 6 C 0.124237 7 H -0.045651 8 C 0.117662 9 H -0.066471 10 H -0.056384 11 H -0.057630 12 C 0.125108 13 H -0.059596 14 H -0.046645 15 C 0.099485 16 H -0.023298 17 H -0.040091 18 C 1.064770 19 O -0.706776 20 O -0.685943 21 H 0.271276 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050721 2 H 0.000000 3 C 0.036668 4 H 0.000000 5 H 0.000000 6 C 0.012114 7 H 0.000000 8 C 0.003649 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.018867 13 H 0.000000 14 H 0.000000 15 C 0.036096 16 H 0.000000 17 H 0.000000 18 C 1.064770 19 O -0.706776 20 O -0.414667 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1353.8472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7414 Y= 1.1880 Z= -1.0458 Tot= 1.7478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5432 YY= -56.8904 ZZ= -55.6105 XY= -3.7876 XZ= 1.7164 YZ= 2.5516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1382 YY= -2.2090 ZZ= -0.9291 XY= -3.7876 XZ= 1.7164 YZ= 2.5516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.4501 YYY= 0.6932 ZZZ= -0.7098 XYY= -0.6950 XXY= 13.3656 XXZ= -5.9179 XZZ= -2.6820 YZZ= 0.5568 YYZ= -1.0394 XYZ= -6.2406 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.1713 YYYY= -413.3659 ZZZZ= -145.9731 XXXY= -50.0971 XXXZ= 12.9512 YYYX= -5.6376 YYYZ= -0.5051 ZZZX= -0.7245 ZZZY= -3.6412 XXYY= -272.3909 XXZZ= -228.8842 YYZZ= -95.3745 XXYZ= 11.9698 YYXZ= 3.6204 ZZXY= -0.7277 N-N= 4.725890455573D+02 E-N=-1.933584067933D+03 KE= 4.204807825535D+02 Exact polarizability: 87.362 -0.387 74.907 -0.723 -2.693 64.461 Approx polarizability: 106.600 1.541 107.909 -2.621 -11.036 103.301 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053491 -0.000031276 -0.000230329 2 1 -0.000023917 -0.000057329 0.000205982 3 6 -0.000046351 0.000042353 -0.000298339 4 1 0.000018869 -0.000006639 -0.000081998 5 1 -0.000028694 -0.000097296 0.000284537 6 6 -0.000016262 -0.000015734 -0.000289711 7 1 -0.000014058 -0.000051363 0.000295509 8 6 0.000046284 0.000031606 -0.000291699 9 1 0.000059611 0.000154133 -0.000002249 10 1 -0.000045338 -0.000049833 0.000342579 11 1 -0.000056828 0.000022571 -0.000071844 12 6 -0.000007943 0.000064409 -0.000308603 13 1 0.000030000 -0.000010749 -0.000077867 14 1 0.000012104 -0.000084875 0.000328290 15 6 0.000003776 -0.000043127 -0.000218267 16 1 -0.000024744 -0.000017756 0.000228768 17 1 0.000085245 0.000126401 -0.000011129 18 6 0.000017462 0.001058906 -0.001193936 19 8 -0.000351156 -0.000487902 0.001036551 20 8 0.000491988 -0.000456343 0.000898382 21 1 -0.000096557 -0.000090156 -0.000544626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193936 RMS 0.000324100 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. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5890455573 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 The nuclear repulsion energy is now 472.5890455573 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) = -424.446822865 A.U. after 9 cycles Convg = 0.6900D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 159 NOA= 35 NOB= 35 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 75.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19335 -19.13573 -10.31460 -10.20223 -10.18869 Alpha occ. eigenvalues -- -10.18392 -10.18210 -10.18076 -10.18021 -1.10070 Alpha occ. eigenvalues -- -1.00980 -0.83661 -0.75999 -0.74273 -0.65556 Alpha occ. eigenvalues -- -0.61279 -0.58498 -0.55180 -0.49660 -0.48151 Alpha occ. eigenvalues -- -0.46497 -0.45017 -0.43805 -0.42913 -0.41073 Alpha occ. eigenvalues -- -0.38240 -0.37924 -0.37168 -0.34847 -0.34494 Alpha occ. eigenvalues -- -0.32245 -0.31724 -0.31075 -0.30261 -0.26792 Alpha virt. eigenvalues -- 0.01218 0.07407 0.08888 0.10656 0.13028 Alpha virt. eigenvalues -- 0.13627 0.15938 0.16700 0.17362 0.17571 Alpha virt. eigenvalues -- 0.17832 0.18067 0.18944 0.20731 0.23491 Alpha virt. eigenvalues -- 0.24413 0.25504 0.25874 0.27385 0.28766 Alpha virt. eigenvalues -- 0.34966 0.36976 0.51058 0.51528 0.53401 Alpha virt. eigenvalues -- 0.54544 0.55487 0.56217 0.57780 0.62078 Alpha virt. eigenvalues -- 0.62624 0.65675 0.66723 0.68717 0.69909 Alpha virt. eigenvalues -- 0.70861 0.72653 0.76569 0.77316 0.77409 Alpha virt. eigenvalues -- 0.82444 0.82983 0.84139 0.85444 0.85715 Alpha virt. eigenvalues -- 0.88470 0.89384 0.90138 0.90844 0.92275 Alpha virt. eigenvalues -- 0.93004 0.94589 0.96025 0.96529 0.97554 Alpha virt. eigenvalues -- 0.98154 1.04980 1.07214 1.12108 1.13428 Alpha virt. eigenvalues -- 1.17476 1.20861 1.24153 1.35415 1.37446 Alpha virt. eigenvalues -- 1.38566 1.40097 1.42475 1.53415 1.54599 Alpha virt. eigenvalues -- 1.60855 1.66969 1.67693 1.69702 1.71400 Alpha virt. eigenvalues -- 1.73580 1.77297 1.79290 1.80881 1.85467 Alpha virt. eigenvalues -- 1.86920 1.87161 1.89704 1.91734 1.94738 Alpha virt. eigenvalues -- 1.97553 1.97852 2.00151 2.02188 2.02607 Alpha virt. eigenvalues -- 2.08700 2.10985 2.12565 2.17329 2.27645 Alpha virt. eigenvalues -- 2.29136 2.31625 2.33131 2.36872 2.38278 Alpha virt. eigenvalues -- 2.38863 2.42341 2.45348 2.49317 2.59316 Alpha virt. eigenvalues -- 2.61732 2.62330 2.64586 2.69841 2.72802 Alpha virt. eigenvalues -- 2.76538 2.81952 2.88542 2.99442 3.11632 Alpha virt. eigenvalues -- 3.86136 4.10039 4.15690 4.26449 4.29931 Alpha virt. eigenvalues -- 4.37240 4.54930 4.56337 4.67222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176947 0.347775 0.364402 -0.035005 -0.044649 -0.037618 2 H 0.347775 0.615624 -0.038868 -0.004400 0.006413 -0.005691 3 C 0.364402 -0.038868 5.025863 0.368274 0.372263 0.377104 4 H -0.035005 -0.004400 0.368274 0.580940 -0.034075 -0.030008 5 H -0.044649 0.006413 0.372263 -0.034075 0.588136 -0.038202 6 C -0.037618 -0.005691 0.377104 -0.030008 -0.038202 4.998874 7 H -0.005723 0.005302 -0.041768 -0.004052 0.005795 0.370201 8 C -0.014069 -0.000858 -0.041759 0.004378 -0.004551 0.384267 9 H 0.004604 -0.000027 -0.032449 -0.002391 -0.004190 0.371668 10 H -0.001031 0.000166 -0.004526 -0.000034 0.004629 -0.040170 11 H 0.000235 -0.000033 0.004781 -0.000151 -0.000040 -0.033205 12 C -0.033490 -0.002480 -0.013517 0.000037 -0.000368 -0.046919 13 H 0.004222 -0.000080 0.000132 0.000012 -0.000033 0.004815 14 H -0.006074 0.004904 -0.000818 -0.000028 0.000155 -0.004632 15 C 0.364409 -0.045757 -0.037682 0.004961 -0.005653 -0.012568 16 H -0.037868 0.005949 -0.005397 -0.000061 0.005040 -0.000633 17 H -0.035863 -0.003923 0.004663 -0.000160 -0.000053 0.000123 18 C 0.322081 -0.029900 -0.028131 -0.004902 -0.002185 0.002749 19 O -0.084634 0.002417 -0.002157 -0.000006 0.001420 -0.000048 20 O -0.097273 0.002654 0.000627 0.005666 -0.000081 0.000032 21 H 0.011270 -0.000453 -0.000217 -0.000220 -0.000066 0.000013 7 8 9 10 11 12 1 C -0.005723 -0.014069 0.004604 -0.001031 0.000235 -0.033490 2 H 0.005302 -0.000858 -0.000027 0.000166 -0.000033 -0.002480 3 C -0.041768 -0.041759 -0.032449 -0.004526 0.004781 -0.013517 4 H -0.004052 0.004378 -0.002391 -0.000034 -0.000151 0.000037 5 H 0.005795 -0.004551 -0.004190 0.004629 -0.000040 -0.000368 6 C 0.370201 0.384267 0.371668 -0.040170 -0.033205 -0.046919 7 H 0.623851 -0.041522 -0.036774 0.005982 -0.004339 -0.004698 8 C -0.041522 4.990617 -0.031838 0.374643 0.368976 0.383456 9 H -0.036774 -0.031838 0.592312 -0.004227 -0.002288 0.004804 10 H 0.005982 0.374643 -0.004227 0.598214 -0.035888 -0.040525 11 H -0.004339 0.368976 -0.002288 -0.035888 0.606312 -0.033033 12 C -0.004698 0.383456 0.004804 -0.040525 -0.033033 5.020307 13 H -0.000064 -0.032010 -0.000154 -0.004321 -0.002291 0.371512 14 H 0.005173 -0.042061 -0.000064 0.006057 -0.004376 0.366570 15 C -0.000775 -0.040498 0.000038 -0.003888 0.004620 0.359290 16 H 0.000155 -0.004383 -0.000023 0.004460 -0.000036 -0.037502 17 H -0.000027 0.004570 0.000011 -0.000040 -0.000157 -0.032849 18 C -0.000026 0.000017 -0.000081 -0.000039 0.000008 0.004617 19 O 0.000000 -0.000007 0.000000 -0.000002 0.000000 0.000464 20 O 0.000005 -0.000004 -0.000001 0.000000 0.000000 -0.000032 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C 0.004222 -0.006074 0.364409 -0.037868 -0.035863 0.322081 2 H -0.000080 0.004904 -0.045757 0.005949 -0.003923 -0.029900 3 C 0.000132 -0.000818 -0.037682 -0.005397 0.004663 -0.028131 4 H 0.000012 -0.000028 0.004961 -0.000061 -0.000160 -0.004902 5 H -0.000033 0.000155 -0.005653 0.005040 -0.000053 -0.002185 6 C 0.004815 -0.004632 -0.012568 -0.000633 0.000123 0.002749 7 H -0.000064 0.005173 -0.000775 0.000155 -0.000027 -0.000026 8 C -0.032010 -0.042061 -0.040498 -0.004383 0.004570 0.000017 9 H -0.000154 -0.000064 0.000038 -0.000023 0.000011 -0.000081 10 H -0.004321 0.006057 -0.003888 0.004460 -0.000040 -0.000039 11 H -0.002291 -0.004376 0.004620 -0.000036 -0.000157 0.000008 12 C 0.371512 0.366570 0.359290 -0.037502 -0.032849 0.004617 13 H 0.597443 -0.037794 -0.032242 -0.004099 -0.002375 -0.000098 14 H -0.037794 0.631221 -0.038800 0.005586 -0.004062 -0.000097 15 C -0.032242 -0.038800 5.025572 0.373071 0.370768 -0.035845 16 H -0.004099 0.005586 0.373071 0.568907 -0.033055 -0.005466 17 H -0.002375 -0.004062 0.370768 -0.033055 0.596207 -0.002316 18 C -0.000098 -0.000097 -0.035845 -0.005466 -0.002316 4.361632 19 O 0.000000 -0.000003 0.003149 0.006298 0.001587 0.578121 20 O 0.000000 -0.000001 0.002792 0.000110 0.000049 0.271326 21 H 0.000000 0.000000 -0.000326 -0.000006 -0.000010 -0.006651 19 20 21 1 C -0.084634 -0.097273 0.011270 2 H 0.002417 0.002654 -0.000453 3 C -0.002157 0.000627 -0.000217 4 H -0.000006 0.005666 -0.000220 5 H 0.001420 -0.000081 -0.000066 6 C -0.000048 0.000032 0.000013 7 H 0.000000 0.000005 0.000000 8 C -0.000007 -0.000004 0.000000 9 H 0.000000 -0.000001 0.000000 10 H -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000464 -0.000032 0.000002 13 H 0.000000 0.000000 0.000000 14 H -0.000003 -0.000001 0.000000 15 C 0.003149 0.002792 -0.000326 16 H 0.006298 0.000110 -0.000006 17 H 0.001587 0.000049 -0.000010 18 C 0.578121 0.271326 -0.006651 19 O 8.030979 -0.087007 0.012097 20 O -0.087007 8.266080 0.213934 21 H 0.012097 0.213934 0.364052 Mulliken atomic charges: 1 1 C -0.162649 2 H 0.141267 3 C -0.270821 4 H 0.151224 5 H 0.150295 6 C -0.260152 7 H 0.123306 8 C -0.257365 9 H 0.141069 10 H 0.140541 11 H 0.130904 12 C -0.265645 13 H 0.137426 14 H 0.119146 15 C -0.254634 16 H 0.158953 17 H 0.136913 18 C 0.575187 19 O -0.462665 20 O -0.578878 21 H 0.406580 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021382 2 H 0.000000 3 C 0.030698 4 H 0.000000 5 H 0.000000 6 C 0.004223 7 H 0.000000 8 C 0.014080 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.009073 13 H 0.000000 14 H 0.000000 15 C 0.041231 16 H 0.000000 17 H 0.000000 18 C 0.575187 19 O -0.462665 20 O -0.172298 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.021407 2 H -0.036044 3 C 0.108973 4 H -0.034300 5 H -0.031206 6 C 0.127128 7 H -0.058230 8 C 0.112928 9 H -0.059392 10 H -0.042653 11 H -0.059812 12 C 0.130240 13 H -0.058500 14 H -0.060664 15 C 0.097011 16 H -0.012404 17 H -0.046922 18 C 1.060662 19 O -0.695351 20 O -0.692260 21 H 0.272203 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.057451 2 H 0.000000 3 C 0.043468 4 H 0.000000 5 H 0.000000 6 C 0.009506 7 H 0.000000 8 C 0.010462 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.011076 13 H 0.000000 14 H 0.000000 15 C 0.037685 16 H 0.000000 17 H 0.000000 18 C 1.060662 19 O -0.695351 20 O -0.420057 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1353.8332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7340 Y= 1.1621 Z= -0.4264 Tot= 1.4392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5169 YY= -56.8832 ZZ= -55.6251 XY= -3.6589 XZ= 2.0765 YZ= 2.5444 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1582 YY= -2.2082 ZZ= -0.9500 XY= -3.6589 XZ= 2.0765 YZ= 2.5444 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.5524 YYY= 0.8019 ZZZ= 1.1989 XYY= -0.6405 XXY= 13.1235 XXZ= -3.7510 XZZ= -2.7235 YZZ= 0.6040 YYZ= 0.0386 XYZ= -6.1523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.0921 YYYY= -413.3399 ZZZZ= -146.1290 XXXY= -49.0798 XXXZ= 15.1940 YYYX= -5.1792 YYYZ= -0.4677 ZZZX= 0.8052 ZZZY= -3.6631 XXYY= -272.1185 XXZZ= -228.7863 YYZZ= -95.4180 XXYZ= 11.9947 YYXZ= 4.4442 ZZXY= -0.3569 N-N= 4.725890455573D+02 E-N=-1.933580968407D+03 KE= 4.204812371928D+02 Exact polarizability: 87.387 -0.357 74.905 -0.799 -2.701 64.492 Approx polarizability: 106.640 1.630 107.925 -2.711 -11.076 103.385 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057125 0.000023046 0.000250147 2 1 0.000024719 0.000058830 -0.000229369 3 6 0.000042010 -0.000042855 0.000280424 4 1 -0.000034134 0.000003319 0.000080819 5 1 0.000021778 0.000094983 -0.000262372 6 6 0.000004330 0.000016518 0.000307242 7 1 0.000006599 0.000061380 -0.000318739 8 6 -0.000044263 -0.000012244 0.000272417 9 1 -0.000073276 -0.000137773 0.000006077 10 1 0.000048496 0.000062292 -0.000313920 11 1 0.000056504 -0.000002449 0.000072760 12 6 0.000012753 -0.000060861 0.000332729 13 1 -0.000016851 0.000022761 0.000082576 14 1 -0.000000816 0.000091632 -0.000354005 15 6 0.000006868 0.000045876 0.000199779 16 1 0.000033346 0.000014410 -0.000207558 17 1 -0.000073501 -0.000134325 0.000006858 18 6 -0.000022270 -0.001074467 0.001180753 19 8 0.000356949 0.000474076 -0.001011818 20 8 -0.000498015 0.000431000 -0.000917146 21 1 0.000091649 0.000064851 0.000542347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180753 RMS 0.000323131 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= 2 Difference= 3.8867954216D-04 Isotropic polarizability= 75.59 Bohr**3. 1 2 3 1 0.873823D+02 2 -0.372660D+00 0.749078D+02 3 -0.760895D+00 -0.269698D+01 0.644749D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.2182321431D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 58 D= 1.8283575722D-03 Max difference in off-diagonal hyperpolarizabilities= 1.8110179447D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.711639D+02 K= 2 block: 1 2 1 0.904810D+01 2 0.119703D+02 0.618641D+00 K= 3 block: 1 2 3 1 -0.654739D+01 2 -0.777350D+01 0.675449D+00 3 0.201261D+02 0.203898D+01 -0.840628D+01 Full mass-weighted force constant matrix: Low frequencies --- -19.4747 -16.6753 -5.6415 -0.0009 -0.0007 -0.0005 Low frequencies --- 27.9851 113.9454 182.5948 Diagonal vibrational polarizability: 11.1473638 18.4954289 22.7317341 Diagonal vibrational hyperpolarizability: 1.4841304 405.9833723 -443.0845915 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 -- 27.5624 113.9435 182.5907 Red. masses -- 6.6905 3.0489 4.1909 Frc consts -- 0.0030 0.0233 0.0823 IR Inten -- 0.7666 0.4762 0.5331 Raman Activ -- 0.7217 0.1232 0.4888 Depolar (P) -- 0.7437 0.7399 0.7274 Depolar (U) -- 0.8530 0.8505 0.8422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.02 -0.02 0.15 0.00 0.19 0.06 2 1 -0.01 0.17 0.01 0.09 0.00 0.15 0.01 0.17 0.05 3 6 0.00 -0.05 0.13 0.02 -0.05 0.18 0.12 0.16 0.02 4 1 0.01 -0.02 0.23 -0.03 -0.05 0.31 0.23 0.22 -0.01 5 1 -0.01 -0.18 0.10 0.15 -0.14 0.18 0.11 0.21 0.03 6 6 0.01 -0.02 0.16 -0.02 0.03 0.00 0.15 -0.03 0.00 7 1 0.02 0.11 0.19 -0.19 0.10 0.00 0.16 -0.05 -0.01 8 6 -0.01 -0.06 0.01 0.07 0.04 -0.19 0.04 -0.10 -0.01 9 1 0.00 -0.09 0.26 0.03 0.01 -0.01 0.25 -0.07 -0.02 10 1 -0.02 -0.18 -0.01 0.32 0.04 -0.19 0.05 -0.10 -0.01 11 1 0.00 -0.03 0.04 0.01 0.08 -0.41 0.04 -0.20 -0.05 12 6 -0.01 0.04 -0.13 -0.03 0.00 -0.05 -0.10 -0.04 0.01 13 1 -0.02 0.00 -0.24 0.03 0.03 -0.10 -0.20 -0.10 0.01 14 1 0.00 0.16 -0.11 -0.20 -0.04 -0.08 -0.12 -0.07 0.01 15 6 -0.01 0.01 -0.16 0.02 -0.01 0.16 -0.09 0.14 0.08 16 1 -0.03 -0.11 -0.20 0.15 0.07 0.20 -0.07 0.21 0.10 17 1 -0.01 0.07 -0.27 -0.04 -0.05 0.27 -0.21 0.16 0.16 18 6 0.01 0.03 0.02 -0.02 0.00 0.00 -0.01 0.03 0.00 19 8 0.10 0.24 0.32 -0.12 0.00 -0.06 0.11 -0.13 -0.10 20 8 -0.08 -0.21 -0.30 0.06 -0.01 -0.12 -0.19 -0.13 -0.03 21 1 -0.06 -0.17 -0.22 0.01 0.01 -0.25 -0.18 -0.37 -0.11 4 5 6 A A A Frequencies -- 230.2434 282.7937 321.9174 Red. masses -- 1.7933 2.5701 4.2625 Frc consts -- 0.0560 0.1211 0.2603 IR Inten -- 0.0779 1.1076 3.0515 Raman Activ -- 0.0426 0.4911 2.1865 Depolar (P) -- 0.6784 0.5349 0.2797 Depolar (U) -- 0.8084 0.6970 0.4371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 -0.01 0.00 0.14 -0.07 -0.03 -0.08 2 1 0.00 0.18 0.03 -0.11 0.02 0.14 -0.13 -0.06 -0.09 3 6 0.04 -0.05 0.12 0.08 0.06 0.00 0.06 -0.07 -0.09 4 1 -0.03 -0.03 0.35 0.08 0.04 -0.07 0.14 -0.02 -0.09 5 1 0.22 -0.22 0.11 0.16 0.20 0.03 -0.03 -0.08 -0.10 6 6 -0.03 0.00 -0.12 0.07 -0.02 -0.11 0.13 -0.03 0.08 7 1 -0.20 -0.16 -0.17 0.04 -0.26 -0.17 0.23 0.12 0.13 8 6 0.01 0.05 0.00 -0.02 -0.02 0.11 0.25 0.03 -0.02 9 1 0.03 0.10 -0.30 0.11 0.09 -0.30 -0.02 -0.06 0.23 10 1 0.03 0.18 0.02 -0.30 -0.02 0.11 0.49 0.03 -0.02 11 1 0.00 0.03 -0.04 0.06 -0.08 0.36 0.19 0.08 -0.24 12 6 0.04 -0.05 0.12 0.04 0.08 -0.08 0.15 0.03 0.07 13 1 -0.04 -0.03 0.35 0.06 0.05 -0.27 0.07 0.00 0.15 14 1 0.21 -0.23 0.12 0.02 0.30 -0.05 0.22 -0.07 0.06 15 6 -0.03 0.00 -0.11 0.05 -0.01 -0.06 0.08 0.03 -0.04 16 1 -0.20 -0.16 -0.17 0.10 -0.20 -0.10 0.02 0.04 -0.04 17 1 0.03 0.10 -0.30 0.05 0.08 -0.19 0.21 -0.03 -0.05 18 6 0.00 0.02 -0.01 -0.04 -0.02 0.10 -0.15 0.00 0.00 19 8 0.02 0.00 -0.01 -0.18 -0.03 0.01 -0.20 0.04 0.01 20 8 -0.03 0.00 0.00 0.03 -0.04 -0.03 -0.21 0.00 0.04 21 1 -0.03 -0.03 0.00 -0.02 -0.04 -0.19 -0.17 -0.06 0.12 7 8 9 A A A Frequencies -- 377.6236 442.9347 485.0141 Red. masses -- 2.0306 3.0229 3.5634 Frc consts -- 0.1706 0.3494 0.4939 IR Inten -- 1.1545 0.2769 12.0723 Raman Activ -- 0.4675 0.7823 0.6904 Depolar (P) -- 0.4939 0.7179 0.2008 Depolar (U) -- 0.6612 0.8358 0.3345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.06 0.00 -0.09 -0.03 -0.11 0.07 -0.12 2 1 0.08 -0.03 -0.06 0.00 -0.16 -0.04 -0.26 0.10 -0.11 3 6 0.02 -0.12 0.05 0.15 -0.11 -0.06 -0.03 -0.06 -0.03 4 1 -0.01 -0.08 0.27 0.02 -0.13 0.16 0.07 0.03 0.11 5 1 0.13 -0.32 0.03 0.30 -0.27 -0.06 -0.04 -0.21 -0.05 6 6 -0.02 -0.07 -0.07 0.14 0.15 -0.02 0.00 -0.11 0.00 7 1 -0.10 -0.27 -0.13 0.26 0.28 0.03 -0.02 -0.25 -0.04 8 6 0.01 -0.01 0.09 -0.01 0.09 0.02 0.12 -0.02 0.05 9 1 -0.03 0.05 -0.25 0.01 0.09 0.16 -0.07 0.02 -0.13 10 1 -0.17 -0.03 0.08 -0.03 0.17 0.04 0.33 0.00 0.05 11 1 0.05 -0.01 0.24 0.00 -0.14 -0.01 0.05 -0.01 -0.19 12 6 0.02 0.08 -0.05 -0.17 0.12 0.07 -0.09 0.11 0.06 13 1 0.05 0.04 -0.27 -0.04 0.14 -0.13 -0.23 0.00 -0.06 14 1 -0.09 0.28 -0.03 -0.30 0.25 0.07 -0.07 0.20 0.07 15 6 0.05 0.03 0.09 -0.14 -0.12 0.02 -0.09 0.21 -0.03 16 1 0.18 0.27 0.17 -0.27 -0.22 -0.02 -0.17 0.36 0.00 17 1 0.04 -0.12 0.32 -0.02 -0.08 -0.13 -0.03 0.11 0.07 18 6 -0.02 0.04 -0.08 0.01 0.00 0.00 -0.01 -0.10 0.05 19 8 0.06 0.05 -0.02 0.02 -0.01 -0.01 -0.02 -0.10 0.07 20 8 -0.10 0.03 0.01 0.00 -0.01 0.00 0.20 -0.02 -0.03 21 1 -0.05 -0.01 0.14 0.00 -0.03 -0.01 0.12 0.29 -0.12 10 11 12 A A A Frequencies -- 512.0030 610.4330 650.8093 Red. masses -- 1.6016 1.4991 2.6627 Frc consts -- 0.2474 0.3291 0.6645 IR Inten -- 0.4984 61.0476 49.0861 Raman Activ -- 0.2128 4.3858 4.5241 Depolar (P) -- 0.6024 0.7106 0.3598 Depolar (U) -- 0.7519 0.8308 0.5292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 0.04 0.01 -0.01 -0.12 -0.02 0.09 2 1 0.09 -0.04 0.07 0.16 0.05 0.00 -0.13 -0.03 0.09 3 6 -0.05 0.02 0.00 0.01 0.07 0.05 0.01 -0.01 0.00 4 1 0.03 0.00 -0.27 0.02 0.05 -0.01 0.02 0.00 -0.01 5 1 -0.19 0.26 0.02 0.00 0.10 0.05 0.08 0.06 0.02 6 6 -0.04 -0.08 0.02 0.03 0.02 0.00 0.03 0.01 -0.01 7 1 -0.13 -0.29 -0.05 -0.02 -0.05 -0.02 0.09 0.13 0.02 8 6 0.09 0.00 0.03 0.00 -0.01 0.00 0.02 0.01 -0.01 9 1 -0.03 0.06 -0.20 0.10 0.04 -0.08 -0.02 -0.04 0.11 10 1 0.39 0.02 0.03 0.03 0.00 0.00 -0.14 0.00 -0.01 11 1 0.00 0.07 -0.28 -0.01 -0.04 -0.03 0.06 -0.01 0.14 12 6 -0.03 0.06 0.04 -0.03 0.00 0.01 0.05 -0.01 -0.02 13 1 0.03 0.03 -0.24 -0.01 0.00 -0.05 0.02 0.00 0.10 14 1 -0.16 0.29 0.05 -0.07 0.04 0.01 0.11 -0.11 -0.03 15 6 -0.03 -0.08 0.01 -0.01 0.00 0.00 0.01 -0.02 0.01 16 1 -0.14 -0.33 -0.07 -0.05 -0.02 -0.01 0.10 -0.09 0.00 17 1 0.06 0.05 -0.25 -0.01 0.03 -0.03 0.03 -0.03 0.00 18 6 0.01 0.04 -0.02 0.00 -0.10 -0.11 -0.14 0.01 0.03 19 8 0.08 0.01 -0.02 -0.05 0.03 0.01 0.13 -0.13 0.04 20 8 -0.03 0.03 -0.01 0.00 -0.07 0.00 -0.04 0.12 -0.14 21 1 -0.03 -0.02 -0.01 0.20 0.44 0.80 -0.03 0.81 0.19 13 14 15 A A A Frequencies -- 742.7295 801.5983 806.4804 Red. masses -- 3.2167 1.9743 1.6147 Frc consts -- 1.0455 0.7474 0.6188 IR Inten -- 47.9379 3.5268 0.7599 Raman Activ -- 7.0062 5.8233 3.5712 Depolar (P) -- 0.1174 0.1374 0.2369 Depolar (U) -- 0.2102 0.2416 0.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.08 0.00 0.01 0.10 -0.01 -0.07 0.05 2 1 -0.22 -0.04 0.05 0.15 -0.05 0.09 0.07 0.04 0.08 3 6 0.01 -0.12 -0.10 -0.03 -0.06 -0.04 0.05 -0.09 0.04 4 1 0.00 -0.12 -0.07 0.03 -0.02 -0.01 0.17 -0.14 -0.40 5 1 0.03 -0.11 -0.09 0.10 -0.01 -0.02 -0.20 0.29 0.07 6 6 -0.08 -0.07 0.00 -0.03 -0.10 -0.07 0.05 -0.03 0.05 7 1 0.03 0.06 0.04 0.14 0.31 0.05 -0.13 -0.16 0.00 8 6 -0.02 0.01 0.00 -0.01 -0.03 -0.08 -0.01 0.06 -0.03 9 1 -0.23 -0.10 0.15 -0.14 -0.32 0.32 0.02 0.10 -0.12 10 1 -0.01 0.01 -0.01 -0.27 0.03 -0.06 -0.15 -0.07 -0.05 11 1 -0.03 0.09 -0.01 0.06 -0.05 0.18 0.04 -0.05 0.10 12 6 0.00 0.03 0.00 0.00 0.07 0.05 -0.06 0.10 -0.04 13 1 -0.05 0.01 0.07 -0.08 0.02 0.03 -0.19 0.15 0.44 14 1 0.05 -0.02 0.00 -0.11 0.01 0.03 0.21 -0.31 -0.07 15 6 0.00 0.06 0.00 0.04 0.12 0.07 -0.04 0.04 -0.05 16 1 0.02 0.00 -0.01 -0.15 -0.29 -0.06 0.17 0.14 0.00 17 1 -0.03 0.10 -0.03 0.18 0.33 -0.35 -0.03 -0.09 0.12 18 6 0.13 0.20 0.21 -0.01 -0.06 -0.11 0.00 -0.01 -0.04 19 8 -0.02 0.02 -0.13 0.01 0.04 0.02 0.01 0.02 0.00 20 8 -0.01 -0.12 -0.06 0.01 0.01 0.03 0.00 0.00 0.01 21 1 0.21 0.19 0.72 0.00 -0.12 -0.05 0.01 -0.09 0.00 16 17 18 A A A Frequencies -- 847.8979 905.4732 910.6145 Red. masses -- 2.6498 1.6456 1.7800 Frc consts -- 1.1224 0.7949 0.8696 IR Inten -- 0.5372 6.3712 3.5202 Raman Activ -- 3.2325 1.3172 0.5580 Depolar (P) -- 0.1487 0.2529 0.6479 Depolar (U) -- 0.2589 0.4037 0.7863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.06 -0.04 -0.05 0.12 0.01 0.06 0.05 2 1 -0.02 -0.01 0.06 -0.04 -0.08 0.11 0.07 0.25 0.09 3 6 -0.12 -0.03 0.01 -0.04 0.02 -0.05 0.10 -0.05 -0.02 4 1 -0.22 -0.10 -0.03 -0.27 -0.05 0.19 0.22 -0.03 -0.18 5 1 -0.12 0.01 0.02 0.29 -0.09 -0.03 0.17 0.21 0.03 6 6 0.02 0.13 -0.04 0.00 0.05 -0.03 -0.07 -0.06 -0.03 7 1 -0.06 0.15 -0.04 0.29 -0.02 -0.02 0.08 0.18 0.05 8 6 0.25 0.00 0.05 -0.02 -0.06 0.09 -0.01 0.09 0.05 9 1 -0.19 0.25 -0.05 -0.09 0.05 0.04 -0.26 -0.14 0.22 10 1 -0.20 -0.02 0.04 0.38 -0.05 0.09 0.11 0.27 0.09 11 1 0.38 -0.07 0.48 -0.14 -0.08 -0.33 -0.06 0.29 -0.05 12 6 0.03 -0.11 -0.08 -0.05 0.01 -0.03 0.06 -0.08 -0.02 13 1 -0.16 -0.23 -0.14 -0.24 -0.06 0.13 0.13 -0.09 -0.22 14 1 -0.04 -0.13 -0.09 0.28 0.01 0.01 0.08 0.19 0.02 15 6 -0.12 0.02 0.02 0.04 0.04 -0.06 -0.09 -0.03 -0.04 16 1 -0.12 -0.05 0.00 0.37 0.03 -0.02 0.01 0.22 0.03 17 1 -0.23 0.09 -0.01 -0.08 -0.01 0.09 -0.35 -0.07 0.22 18 6 0.03 0.01 -0.03 0.01 -0.02 -0.06 -0.02 -0.04 -0.06 19 8 0.02 0.04 -0.03 0.02 0.04 -0.01 0.00 0.01 0.02 20 8 0.03 -0.03 0.02 0.00 0.01 0.01 0.01 0.00 0.02 21 1 0.06 -0.11 0.06 0.03 -0.10 0.04 -0.01 0.00 -0.03 19 20 21 A A A Frequencies -- 923.2082 941.6757 1044.4042 Red. masses -- 2.8322 1.5998 1.8799 Frc consts -- 1.4222 0.8358 1.2081 IR Inten -- 3.4273 1.3202 0.1773 Raman Activ -- 0.9117 0.6015 11.8409 Depolar (P) -- 0.7319 0.7083 0.7148 Depolar (U) -- 0.8452 0.8293 0.8337 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.03 0.01 -0.03 0.03 0.01 -0.10 -0.04 -0.02 2 1 0.39 -0.07 -0.01 0.00 -0.26 -0.05 -0.26 -0.06 -0.03 3 6 0.05 -0.13 -0.08 0.05 0.05 -0.08 0.14 0.04 0.01 4 1 -0.10 -0.25 -0.21 0.12 0.18 0.27 0.38 0.17 -0.01 5 1 -0.07 -0.07 -0.08 0.16 -0.26 -0.11 0.14 0.12 0.02 6 6 -0.05 0.10 0.05 -0.02 -0.05 0.08 -0.11 0.04 0.04 7 1 -0.14 -0.15 -0.03 0.09 -0.33 0.02 -0.26 0.07 0.03 8 6 -0.02 -0.01 0.05 -0.01 0.07 0.02 0.03 0.00 0.02 9 1 -0.16 0.31 -0.17 -0.07 0.11 -0.12 -0.28 0.17 -0.01 10 1 0.12 -0.10 0.03 0.03 -0.25 -0.04 -0.03 0.02 0.03 11 1 -0.06 0.01 -0.08 -0.03 0.35 0.05 0.03 0.06 0.07 12 6 -0.06 -0.09 -0.03 0.04 0.01 -0.10 -0.09 -0.07 0.01 13 1 -0.16 -0.16 -0.09 0.08 0.11 0.20 -0.33 -0.25 -0.12 14 1 -0.14 -0.06 -0.04 0.03 -0.30 -0.14 -0.25 -0.09 -0.01 15 6 0.05 0.13 0.01 -0.06 -0.02 0.08 0.12 0.02 -0.01 16 1 -0.05 -0.06 -0.05 -0.08 -0.28 0.01 0.10 -0.07 -0.03 17 1 -0.11 0.35 -0.18 -0.14 0.17 -0.13 0.40 -0.09 -0.08 18 6 -0.04 -0.04 0.04 -0.01 -0.02 -0.04 0.00 0.00 -0.02 19 8 -0.04 -0.07 0.06 0.00 0.01 0.00 0.01 0.02 -0.01 20 8 -0.07 0.07 -0.03 0.02 -0.01 0.01 0.01 -0.01 0.00 21 1 -0.11 0.20 -0.11 0.01 -0.01 0.00 0.03 -0.07 0.03 22 23 24 A A A Frequencies -- 1047.3170 1069.1736 1098.6396 Red. masses -- 2.5743 1.5035 1.1641 Frc consts -- 1.6637 1.0126 0.8279 IR Inten -- 9.5373 6.3328 7.6194 Raman Activ -- 1.4830 6.8093 1.8033 Depolar (P) -- 0.1175 0.7458 0.7038 Depolar (U) -- 0.2103 0.8544 0.8262 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.02 -0.06 -0.02 0.12 0.02 0.00 -0.03 0.00 2 1 0.36 0.01 -0.05 -0.02 0.44 0.08 -0.05 0.32 0.07 3 6 -0.02 0.12 0.01 0.01 -0.05 -0.04 -0.04 0.00 0.02 4 1 -0.02 0.17 0.21 0.00 -0.05 -0.06 -0.27 -0.15 -0.03 5 1 0.21 -0.01 0.01 0.14 0.09 -0.01 0.20 0.14 0.06 6 6 -0.11 -0.10 -0.06 -0.04 0.06 0.00 0.04 -0.03 -0.01 7 1 0.07 0.18 0.03 0.07 -0.06 -0.02 0.39 -0.17 -0.01 8 6 0.15 0.00 0.03 0.01 -0.08 -0.01 0.00 0.06 0.01 9 1 -0.31 -0.18 0.21 -0.39 0.26 -0.03 0.08 -0.06 0.02 10 1 -0.08 -0.02 0.03 0.02 -0.41 -0.08 0.01 -0.15 -0.03 11 1 0.20 -0.02 0.20 0.02 -0.31 -0.05 -0.03 0.40 0.07 12 6 -0.12 0.11 -0.02 0.01 0.05 0.02 -0.03 -0.03 -0.01 13 1 -0.32 0.06 0.26 0.29 0.23 0.12 -0.06 -0.05 -0.04 14 1 0.08 -0.18 -0.04 -0.10 -0.10 -0.01 -0.35 -0.20 -0.07 15 6 -0.01 -0.11 -0.04 0.03 -0.08 0.02 0.03 0.01 -0.01 16 1 0.20 0.01 0.02 -0.11 0.05 0.03 -0.24 0.15 -0.01 17 1 0.01 -0.22 0.11 0.12 -0.14 0.04 0.25 -0.11 -0.01 18 6 0.03 -0.01 0.06 -0.02 0.00 -0.03 0.03 -0.01 0.01 19 8 -0.03 -0.04 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.04 0.03 -0.03 0.02 -0.02 0.02 -0.01 0.02 -0.01 21 1 -0.05 0.08 -0.03 -0.01 0.05 -0.03 0.01 -0.05 0.03 25 26 27 A A A Frequencies -- 1104.6420 1146.5601 1184.2278 Red. masses -- 2.7697 2.1585 2.1343 Frc consts -- 1.9912 1.6718 1.7635 IR Inten -- 7.7921 148.8026 85.2062 Raman Activ -- 0.5165 0.8243 1.8641 Depolar (P) -- 0.5721 0.4463 0.0904 Depolar (U) -- 0.7278 0.6172 0.1659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.03 -0.03 -0.01 -0.10 0.05 0.00 0.10 2 1 0.00 0.20 0.03 0.51 0.03 -0.07 0.13 -0.04 0.09 3 6 -0.12 -0.08 -0.04 0.01 -0.02 0.07 0.02 0.03 -0.11 4 1 0.15 0.10 0.05 -0.02 -0.09 -0.13 -0.27 -0.08 0.11 5 1 -0.37 -0.25 -0.09 0.05 0.22 0.10 0.13 -0.20 -0.13 6 6 0.13 -0.06 0.01 0.00 0.03 -0.06 -0.04 -0.01 0.10 7 1 0.10 -0.08 0.00 0.15 0.11 -0.03 -0.19 -0.17 0.04 8 6 0.00 0.14 0.02 -0.03 -0.03 0.06 0.04 -0.01 -0.10 9 1 0.03 0.00 -0.02 0.05 -0.08 0.06 0.30 -0.04 -0.12 10 1 -0.05 0.44 0.08 0.17 -0.02 0.06 -0.23 -0.04 -0.10 11 1 0.02 -0.09 0.01 -0.09 0.17 -0.10 0.10 0.21 0.22 12 6 -0.14 -0.08 -0.02 0.02 0.01 -0.07 0.00 0.01 0.11 13 1 -0.07 -0.03 0.00 -0.21 -0.10 0.05 -0.12 -0.12 -0.13 14 1 -0.16 -0.10 -0.02 0.16 -0.07 -0.06 -0.10 0.17 0.11 15 6 0.14 -0.09 0.00 -0.01 0.01 0.07 -0.02 -0.01 -0.10 16 1 0.46 -0.24 0.00 0.03 -0.20 0.02 0.10 0.23 -0.03 17 1 -0.02 -0.01 0.00 0.22 0.01 -0.10 0.06 -0.22 0.14 18 6 -0.04 0.01 -0.02 -0.13 0.12 0.02 -0.10 0.05 -0.04 19 8 0.00 0.01 0.00 0.02 0.02 -0.03 0.02 0.03 -0.02 20 8 0.03 -0.04 0.02 0.06 -0.13 0.07 0.03 -0.08 0.05 21 1 -0.02 0.11 -0.05 -0.13 0.38 -0.26 -0.11 0.31 -0.20 28 29 30 A A A Frequencies -- 1221.7748 1273.7765 1299.7586 Red. masses -- 1.5260 1.3348 1.2912 Frc consts -- 1.3421 1.2760 1.2852 IR Inten -- 21.8788 13.5068 1.0190 Raman Activ -- 5.0619 12.5192 4.1231 Depolar (P) -- 0.7411 0.7459 0.7379 Depolar (U) -- 0.8513 0.8545 0.8492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.00 -0.06 0.00 -0.04 0.00 -0.05 0.01 2 1 -0.18 0.21 0.02 0.49 0.15 0.02 0.04 0.32 0.09 3 6 0.05 -0.03 -0.04 -0.03 -0.01 -0.02 0.00 0.03 -0.06 4 1 -0.18 -0.19 -0.12 0.09 0.07 0.05 -0.16 -0.03 0.07 5 1 -0.16 -0.12 -0.08 0.17 0.09 0.02 0.24 0.00 -0.04 6 6 -0.02 0.04 -0.01 0.02 0.01 0.05 0.00 -0.04 0.07 7 1 -0.23 0.13 -0.01 0.21 -0.22 0.01 -0.22 -0.06 0.05 8 6 0.00 -0.07 0.02 -0.02 0.01 -0.09 0.00 0.02 0.01 9 1 0.38 -0.16 -0.03 -0.17 0.19 -0.07 0.01 0.02 -0.03 10 1 0.06 0.01 0.03 -0.14 0.02 -0.09 -0.02 0.54 0.11 11 1 -0.04 0.35 0.03 0.01 0.02 0.04 0.02 -0.41 -0.08 12 6 0.02 0.05 -0.03 0.03 -0.02 0.04 0.00 -0.01 -0.09 13 1 -0.37 -0.16 0.03 -0.19 -0.19 -0.13 -0.02 0.01 0.04 14 1 0.23 0.02 -0.01 0.24 0.25 0.10 0.20 -0.04 -0.07 15 6 -0.04 -0.06 0.07 -0.04 0.01 0.01 0.00 0.01 0.05 16 1 0.05 -0.17 0.05 0.23 -0.15 0.01 -0.36 0.07 0.02 17 1 0.27 -0.17 -0.02 0.09 -0.05 0.00 0.21 -0.03 -0.05 18 6 0.04 -0.05 -0.02 0.01 0.02 0.03 0.00 0.00 0.00 19 8 -0.01 -0.01 0.02 -0.01 -0.04 0.02 0.00 0.00 0.00 20 8 -0.01 0.04 -0.02 0.01 0.03 -0.03 0.00 0.00 0.00 21 1 0.06 -0.13 0.09 0.14 -0.32 0.20 -0.02 0.03 -0.03 31 32 33 A A A Frequencies -- 1307.3191 1318.3309 1344.9962 Red. masses -- 1.2456 1.3129 1.2520 Frc consts -- 1.2542 1.3444 1.3344 IR Inten -- 0.8347 0.5752 0.7935 Raman Activ -- 15.8482 3.9436 10.6879 Depolar (P) -- 0.7497 0.7453 0.7493 Depolar (U) -- 0.8570 0.8541 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.08 0.06 0.02 0.00 0.00 -0.09 -0.01 2 1 -0.23 0.09 -0.08 -0.42 -0.12 -0.05 -0.04 0.51 0.12 3 6 0.04 0.00 0.01 -0.02 0.00 0.04 -0.05 -0.03 -0.04 4 1 -0.37 -0.28 -0.12 0.03 0.01 -0.01 0.38 0.26 0.09 5 1 0.35 0.25 0.08 -0.04 0.05 0.05 0.07 -0.02 -0.03 6 6 -0.05 -0.01 0.04 0.03 -0.01 0.01 -0.01 0.04 0.00 7 1 0.01 -0.10 0.03 0.29 -0.17 -0.01 -0.05 0.05 -0.01 8 6 0.04 0.01 -0.03 -0.03 0.01 -0.06 0.00 0.00 0.00 9 1 0.14 -0.08 0.00 -0.33 0.17 0.01 0.24 -0.06 -0.05 10 1 -0.07 0.06 -0.01 -0.10 0.03 -0.06 0.01 -0.20 -0.04 11 1 0.07 -0.05 0.08 -0.01 -0.02 -0.01 -0.01 0.07 0.01 12 6 -0.04 -0.01 0.02 0.02 0.00 0.00 0.01 0.04 0.02 13 1 0.14 0.10 0.04 -0.28 -0.19 -0.07 -0.26 -0.12 0.01 14 1 0.03 0.07 0.05 0.29 0.19 0.05 0.05 0.06 0.03 15 6 0.03 0.00 0.03 -0.02 -0.02 0.03 0.06 -0.03 0.02 16 1 0.37 -0.27 0.00 -0.08 -0.02 0.03 -0.12 -0.02 0.01 17 1 -0.34 0.25 -0.05 0.10 -0.06 -0.01 -0.44 0.23 0.02 18 6 0.02 -0.02 0.00 0.07 -0.06 0.00 0.02 0.00 0.01 19 8 0.00 0.01 -0.01 0.00 0.04 -0.02 0.00 0.01 -0.01 20 8 -0.01 0.00 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 21 1 -0.03 0.07 -0.05 -0.18 0.39 -0.25 -0.05 0.11 -0.08 34 35 36 A A A Frequencies -- 1373.7226 1387.2905 1389.8805 Red. masses -- 1.4368 1.5129 1.4075 Frc consts -- 1.5975 1.7156 1.6019 IR Inten -- 16.9957 13.0042 7.6078 Raman Activ -- 4.1359 3.0516 3.1524 Depolar (P) -- 0.7434 0.7431 0.7499 Depolar (U) -- 0.8528 0.8526 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.00 0.02 -0.01 0.00 -0.01 0.05 0.00 2 1 0.17 0.43 0.12 -0.15 0.02 0.00 0.09 -0.26 -0.06 3 6 0.04 0.06 -0.01 0.01 0.02 0.02 -0.11 -0.07 -0.03 4 1 -0.07 0.00 0.02 -0.13 -0.06 0.00 0.18 0.13 0.07 5 1 -0.25 -0.26 -0.09 -0.10 -0.03 0.00 0.53 0.34 0.10 6 6 0.06 -0.03 -0.01 0.05 -0.02 -0.01 0.08 0.00 0.02 7 1 -0.17 0.15 0.00 -0.06 0.08 0.00 -0.45 0.17 0.01 8 6 -0.01 -0.05 0.00 0.02 -0.06 -0.03 -0.01 -0.04 0.01 9 1 -0.26 0.15 -0.02 -0.29 0.17 -0.01 0.05 0.06 -0.03 10 1 0.03 0.04 0.02 -0.07 0.05 -0.01 0.08 -0.02 0.02 11 1 -0.03 0.29 0.04 -0.01 0.48 0.09 -0.03 0.29 0.07 12 6 -0.02 -0.03 0.01 -0.11 -0.02 -0.01 -0.03 -0.02 0.00 13 1 0.27 0.15 0.05 0.10 0.14 0.11 0.14 0.10 0.04 14 1 -0.07 0.03 0.02 0.43 0.27 0.09 0.04 0.04 0.01 15 6 -0.06 0.06 0.00 0.09 -0.03 0.02 -0.01 0.00 -0.01 16 1 0.33 -0.18 -0.01 -0.34 0.11 0.01 0.00 0.08 0.00 17 1 0.11 -0.01 -0.02 -0.17 0.12 0.00 0.13 -0.07 -0.02 18 6 0.08 -0.04 0.03 -0.09 0.05 -0.02 0.06 -0.04 0.02 19 8 -0.01 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.01 -0.01 20 8 -0.03 0.00 0.01 0.03 0.00 0.00 -0.02 0.00 0.00 21 1 -0.11 0.23 -0.15 0.09 -0.19 0.12 -0.06 0.13 -0.08 37 38 39 A A A Frequencies -- 1400.1412 1405.7456 1429.0427 Red. masses -- 1.4431 1.4747 1.9117 Frc consts -- 1.6668 1.7170 2.3002 IR Inten -- 0.3551 0.8165 33.0822 Raman Activ -- 3.6444 1.5846 3.2145 Depolar (P) -- 0.7496 0.7489 0.7413 Depolar (U) -- 0.8569 0.8564 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.01 -0.02 0.18 -0.06 -0.02 2 1 0.05 0.03 0.01 -0.06 -0.01 -0.03 -0.59 0.26 0.01 3 6 0.01 0.03 -0.01 0.00 0.03 0.00 -0.07 -0.01 0.00 4 1 -0.18 -0.10 -0.05 -0.27 -0.13 -0.01 0.21 0.16 0.02 5 1 0.02 -0.08 -0.03 0.09 0.03 0.01 0.17 0.04 0.03 6 6 0.04 -0.06 -0.02 0.11 -0.06 0.00 0.01 0.00 -0.01 7 1 -0.30 0.23 0.02 -0.38 0.13 0.01 -0.06 0.04 0.00 8 6 -0.01 0.16 0.03 -0.06 -0.01 0.00 -0.01 0.01 0.00 9 1 0.02 -0.08 0.02 -0.39 0.17 0.04 0.00 0.00 0.00 10 1 0.03 -0.69 -0.13 0.04 0.02 0.00 0.07 -0.05 0.00 11 1 0.01 -0.28 -0.06 -0.08 0.00 -0.07 0.01 -0.03 0.04 12 6 -0.03 -0.07 0.00 0.11 0.07 0.03 0.01 -0.02 0.00 13 1 -0.04 -0.09 -0.05 -0.39 -0.23 -0.05 0.10 0.04 0.04 14 1 0.28 0.25 0.07 -0.37 -0.20 -0.06 -0.05 0.05 0.00 15 6 0.01 0.01 0.02 0.01 -0.04 -0.01 -0.11 0.05 0.03 16 1 -0.08 -0.05 -0.01 0.06 -0.02 0.00 0.41 -0.17 0.03 17 1 0.12 -0.05 0.02 -0.29 0.09 0.03 0.29 -0.08 -0.09 18 6 0.01 0.00 0.00 -0.04 0.02 -0.01 -0.13 0.06 -0.04 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.01 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.00 21 1 0.00 0.01 0.00 0.04 -0.08 0.05 0.10 -0.21 0.13 40 41 42 A A A Frequencies -- 1512.1534 1515.7065 1517.4883 Red. masses -- 1.0864 1.0900 1.0940 Frc consts -- 1.4636 1.4754 1.4843 IR Inten -- 0.6030 2.9607 4.1548 Raman Activ -- 27.9240 21.0545 0.6077 Depolar (P) -- 0.7498 0.7476 0.7464 Depolar (U) -- 0.8570 0.8556 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.01 -0.05 -0.01 0.04 -0.02 0.00 0.01 -0.01 0.00 3 6 -0.02 0.01 0.02 -0.01 0.02 0.02 0.01 -0.01 -0.01 4 1 0.07 -0.02 -0.25 0.05 -0.03 -0.25 -0.05 -0.01 0.14 5 1 0.18 -0.18 0.00 0.11 -0.23 -0.01 -0.09 0.12 0.01 6 6 -0.02 -0.03 0.02 0.00 0.01 0.00 -0.03 -0.05 0.02 7 1 0.17 0.30 0.11 0.01 -0.07 -0.02 0.22 0.43 0.15 8 6 0.01 -0.01 0.01 -0.06 0.00 -0.05 0.00 0.00 0.00 9 1 0.08 0.17 -0.32 -0.03 -0.03 0.05 0.10 0.21 -0.43 10 1 -0.11 0.05 0.02 0.60 0.05 -0.02 -0.02 -0.01 0.00 11 1 -0.03 0.01 -0.11 0.15 -0.10 0.57 -0.01 -0.02 -0.03 12 6 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.02 -0.01 -0.01 13 1 -0.06 0.03 0.28 -0.08 0.01 0.22 -0.06 -0.01 0.16 14 1 -0.20 0.22 0.00 -0.10 0.21 0.01 -0.10 0.15 0.00 15 6 0.02 0.04 -0.02 0.01 -0.02 0.00 -0.02 -0.05 0.02 16 1 -0.18 -0.38 -0.14 -0.01 0.11 0.03 0.17 0.39 0.13 17 1 -0.07 -0.21 0.39 0.00 0.04 -0.08 0.07 0.20 -0.38 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1522.8815 1536.2446 1839.9782 Red. masses -- 1.0866 1.0984 9.7020 Frc consts -- 1.4848 1.5274 19.3524 IR Inten -- 8.6749 1.2213 250.9983 Raman Activ -- 0.6398 3.2513 5.9973 Depolar (P) -- 0.4068 0.4028 0.2438 Depolar (U) -- 0.5783 0.5743 0.3920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.02 0.03 2 1 0.01 0.01 0.00 -0.03 0.01 0.00 -0.19 -0.04 0.01 3 6 0.03 -0.03 -0.03 0.02 -0.03 -0.03 -0.01 -0.01 0.00 4 1 -0.10 0.03 0.43 -0.10 0.02 0.37 0.00 0.00 0.01 5 1 -0.25 0.37 0.01 -0.21 0.33 0.01 0.03 0.04 0.00 6 6 0.01 0.02 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 7 1 -0.09 -0.18 -0.07 0.10 0.22 0.08 0.00 0.00 0.00 8 6 0.01 0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 9 1 -0.03 -0.11 0.19 0.04 0.11 -0.22 0.02 0.00 -0.01 10 1 -0.01 -0.01 0.00 0.35 0.01 -0.01 0.00 0.00 0.00 11 1 0.01 -0.01 -0.01 0.07 -0.06 0.33 0.00 -0.01 0.00 12 6 0.03 -0.04 -0.04 -0.02 0.03 0.02 0.00 -0.01 0.00 13 1 -0.11 0.04 0.47 0.06 -0.02 -0.28 0.03 0.01 -0.01 14 1 -0.26 0.42 0.01 0.15 -0.25 -0.01 -0.02 0.00 0.00 15 6 0.00 0.01 -0.01 0.01 0.03 -0.01 0.00 0.01 0.00 16 1 -0.04 -0.09 -0.04 -0.10 -0.26 -0.09 0.04 0.00 -0.02 17 1 0.00 -0.06 0.09 -0.05 -0.12 0.25 0.03 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.47 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.31 0.26 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.39 -0.24 46 47 48 A A A Frequencies -- 3020.9862 3023.2629 3028.2374 Red. masses -- 1.0698 1.0691 1.0653 Frc consts -- 5.7525 5.7573 5.7558 IR Inten -- 19.3842 17.1392 23.3874 Raman Activ -- 71.2127 111.1919 71.8964 Depolar (P) -- 0.1876 0.1728 0.3047 Depolar (U) -- 0.3159 0.2947 0.4671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 2 1 0.01 0.03 -0.12 0.00 0.01 -0.02 -0.01 -0.07 0.30 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.04 4 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.05 -0.09 0.03 5 1 -0.01 -0.02 0.13 0.02 0.03 -0.20 0.04 0.07 -0.46 6 6 0.00 -0.01 0.00 0.01 0.03 -0.05 0.01 0.01 -0.01 7 1 0.01 0.01 -0.06 -0.07 -0.19 0.77 -0.02 -0.06 0.27 8 6 0.01 -0.01 0.03 0.01 -0.01 0.04 -0.03 0.00 -0.03 9 1 0.03 0.05 0.04 -0.09 -0.18 -0.14 -0.06 -0.11 -0.09 10 1 0.00 0.08 -0.43 0.01 0.09 -0.47 -0.01 -0.09 0.48 11 1 -0.07 -0.01 0.03 -0.10 -0.01 0.04 0.34 0.04 -0.11 12 6 0.02 -0.01 -0.06 -0.01 0.01 0.01 0.01 -0.01 -0.03 13 1 -0.11 0.21 -0.07 0.05 -0.09 0.03 -0.12 0.20 -0.06 14 1 -0.08 -0.12 0.81 0.01 0.02 -0.12 -0.03 -0.06 0.37 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.01 0.01 -0.05 0.00 -0.01 0.05 0.01 0.02 -0.07 17 1 -0.02 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.04 -0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3030.0748 3039.6915 3053.9032 Red. masses -- 1.0704 1.0721 1.0637 Frc consts -- 5.7905 5.8363 5.8448 IR Inten -- 9.0486 24.7871 16.6807 Raman Activ -- 78.5527 20.9324 56.5800 Depolar (P) -- 0.3395 0.5500 0.2337 Depolar (U) -- 0.5069 0.7097 0.3788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 2 1 -0.02 -0.14 0.62 -0.02 -0.14 0.63 -0.01 -0.03 0.15 3 6 -0.01 0.00 0.03 0.02 -0.02 -0.04 0.00 0.00 -0.01 4 1 0.07 -0.13 0.04 -0.16 0.27 -0.09 -0.03 0.06 -0.02 5 1 0.04 0.07 -0.44 -0.05 -0.09 0.58 -0.01 -0.01 0.10 6 6 -0.01 -0.02 0.01 0.01 0.02 0.00 0.00 0.00 0.00 7 1 0.02 0.06 -0.27 -0.01 -0.02 0.12 0.00 0.01 -0.02 8 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.11 0.21 0.16 -0.09 -0.17 -0.13 -0.02 -0.03 -0.02 10 1 0.01 0.07 -0.35 0.00 0.00 0.00 0.00 0.01 -0.03 11 1 -0.24 -0.03 0.08 0.06 0.01 -0.02 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 13 1 0.05 -0.09 0.03 0.01 -0.02 0.00 -0.13 0.23 -0.06 14 1 0.00 0.01 -0.05 0.00 0.00 0.02 0.01 0.01 -0.08 15 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 0.05 -0.03 16 1 0.01 0.01 -0.05 0.03 0.05 -0.22 -0.07 -0.15 0.67 17 1 -0.01 -0.02 -0.01 0.01 0.03 0.03 -0.25 -0.46 -0.34 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3073.5572 3074.8739 3079.0420 Red. masses -- 1.0952 1.0935 1.1005 Frc consts -- 6.0960 6.0914 6.1471 IR Inten -- 58.5795 60.7890 46.9360 Raman Activ -- 117.7847 119.2987 127.0450 Depolar (P) -- 0.3134 0.2415 0.3989 Depolar (U) -- 0.4773 0.3890 0.5703 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 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 4 1 -0.03 0.05 -0.01 -0.03 0.06 -0.02 0.06 -0.10 0.03 5 1 -0.01 -0.02 0.12 0.00 -0.01 0.03 0.01 0.01 -0.09 6 6 -0.02 -0.04 -0.05 -0.01 -0.01 -0.02 0.01 0.02 0.04 7 1 -0.02 -0.06 0.21 -0.02 -0.05 0.18 0.03 0.08 -0.28 8 6 -0.05 -0.01 0.03 0.05 0.01 -0.03 -0.03 -0.01 0.04 9 1 0.28 0.54 0.38 0.08 0.15 0.11 -0.18 -0.35 -0.24 10 1 -0.01 0.03 -0.16 0.01 -0.04 0.19 0.00 0.07 -0.36 11 1 0.54 0.06 -0.15 -0.55 -0.06 0.16 0.34 0.04 -0.10 12 6 0.01 -0.01 0.02 0.03 -0.05 0.02 0.02 -0.04 0.03 13 1 -0.09 0.15 -0.04 -0.34 0.58 -0.16 -0.25 0.43 -0.11 14 1 0.02 0.02 -0.14 0.02 0.01 -0.14 0.03 0.03 -0.25 15 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 16 1 0.00 0.00 0.00 0.01 0.03 -0.12 0.00 0.00 -0.01 17 1 0.03 0.06 0.04 0.07 0.13 0.09 0.12 0.22 0.15 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3094.0643 3098.0366 3683.6514 Red. masses -- 1.1024 1.1002 1.0640 Frc consts -- 6.2181 6.2214 8.5061 IR Inten -- 31.0326 49.4046 43.7092 Raman Activ -- 54.4724 63.9783 162.6263 Depolar (P) -- 0.7354 0.3402 0.3129 Depolar (U) -- 0.8475 0.5077 0.4766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.00 0.02 -0.07 0.00 0.03 -0.15 0.00 0.00 0.00 3 6 -0.02 0.03 -0.02 0.03 -0.06 0.04 0.00 0.00 0.00 4 1 0.22 -0.38 0.10 -0.39 0.67 -0.18 0.00 0.00 0.00 5 1 -0.02 -0.02 0.13 0.04 0.04 -0.33 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.01 0.03 -0.12 0.00 0.00 0.00 8 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 10 1 0.00 0.01 -0.06 0.00 0.01 -0.07 0.00 0.00 0.00 11 1 0.04 0.01 -0.01 0.06 0.01 -0.02 0.00 0.00 0.00 12 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 13 1 -0.05 0.09 -0.02 -0.02 0.04 -0.01 0.00 0.00 0.00 14 1 0.02 0.02 -0.15 0.01 0.01 -0.09 0.00 0.00 0.00 15 6 0.02 0.03 0.07 0.01 0.01 0.04 0.00 0.00 0.00 16 1 0.07 0.14 -0.56 0.03 0.08 -0.30 0.00 0.00 0.00 17 1 -0.25 -0.47 -0.32 -0.12 -0.23 -0.16 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.94 -0.13 0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 128.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 570.042171694.339242039.24300 X 0.99997 -0.00765 0.00258 Y 0.00758 0.99962 0.02652 Z -0.00278 -0.02650 0.99965 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15194 0.05112 0.04247 Rotational constants (GHZ): 3.16598 1.06516 0.88501 Zero-point vibrational energy 488723.1 (Joules/Mol) 116.80763 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.66 163.94 262.71 331.27 406.88 (Kelvin) 463.17 543.32 637.28 697.83 736.66 878.28 936.37 1068.62 1153.32 1160.34 1219.93 1302.77 1310.17 1328.29 1354.86 1502.66 1506.85 1538.30 1580.70 1589.33 1649.64 1703.84 1757.86 1832.68 1870.06 1880.94 1896.78 1935.15 1976.48 1996.00 1999.73 2014.49 2022.55 2056.07 2175.65 2180.76 2183.32 2191.08 2210.31 2647.31 4346.52 4349.80 4356.95 4359.60 4373.43 4393.88 4422.16 4424.05 4430.05 4451.66 4457.38 5299.95 Zero-point correction= 0.186145 (Hartree/Particle) Thermal correction to Energy= 0.194682 Thermal correction to Enthalpy= 0.195626 Thermal correction to Gibbs Free Energy= 0.151986 Sum of electronic and zero-point Energies= -424.261110 Sum of electronic and thermal Energies= -424.252573 Sum of electronic and thermal Enthalpies= -424.251629 Sum of electronic and thermal Free Energies= -424.295269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.165 32.629 91.847 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.456 Rotational 0.889 2.981 29.067 Vibrational 120.387 26.667 22.324 Vibration 1 0.593 1.984 5.998 Vibration 2 0.607 1.938 3.201 Vibration 3 0.630 1.863 2.302 Vibration 4 0.652 1.795 1.877 Vibration 5 0.682 1.706 1.517 Vibration 6 0.707 1.632 1.300 Vibration 7 0.748 1.518 1.049 Vibration 8 0.803 1.376 0.817 Vibration 9 0.841 1.283 0.697 Vibration 10 0.867 1.223 0.629 Vibration 11 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.123397D-69 -69.908696 -160.970722 Total V=0 0.514979D+16 15.711790 36.177733 Vib (Bot) 0.431095D-83 -83.365427 -191.955990 Vib (Bot) 1 0.751285D+01 0.875805 2.016614 Vib (Bot) 2 0.179595D+01 0.254295 0.585536 Vib (Bot) 3 0.109902D+01 0.041004 0.094415 Vib (Bot) 4 0.855345D+00 -0.067859 -0.156251 Vib (Bot) 5 0.678860D+00 -0.168220 -0.387340 Vib (Bot) 6 0.583276D+00 -0.234126 -0.539095 Vib (Bot) 7 0.479592D+00 -0.319128 -0.734819 Vib (Bot) 8 0.389373D+00 -0.409634 -0.943218 Vib (Bot) 9 0.343342D+00 -0.464273 -1.069027 Vib (Bot) 10 0.317565D+00 -0.498167 -1.147073 Vib (Bot) 11 0.241985D+00 -0.616212 -1.418882 Vib (V=0) 0.179912D+03 2.255059 5.192465 Vib (V=0) 1 0.802947D+01 0.904687 2.083118 Vib (V=0) 2 0.236426D+01 0.373694 0.860463 Vib (V=0) 3 0.170741D+01 0.232338 0.534977 Vib (V=0) 4 0.149076D+01 0.173409 0.399289 Vib (V=0) 5 0.134312D+01 0.128115 0.294995 Vib (V=0) 6 0.126825D+01 0.103205 0.237639 Vib (V=0) 7 0.119283D+01 0.076577 0.176326 Vib (V=0) 8 0.113373D+01 0.054509 0.125511 Vib (V=0) 9 0.110653D+01 0.043965 0.101233 Vib (V=0) 10 0.109232D+01 0.038351 0.088307 Vib (V=0) 11 0.105548D+01 0.023449 0.053994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.569765D+08 7.755696 17.858150 Rotational 0.502383D+06 5.701035 13.127117 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001911 -0.000001936 0.000000245 2 1 -0.000000379 -0.000000642 -0.000000883 3 6 0.000003398 -0.000002229 -0.000000910 4 1 0.000007178 -0.000001886 0.000000788 5 1 0.000002560 -0.000000790 0.000001455 6 6 0.000004431 0.000004109 -0.000000153 7 1 0.000004693 0.000002953 0.000000538 8 6 -0.000000448 0.000007096 -0.000000751 9 1 0.000007757 0.000006372 0.000001053 10 1 -0.000000927 0.000007513 -0.000001221 11 1 0.000000773 0.000010418 -0.000000842 12 6 -0.000003570 0.000004062 -0.000001725 13 1 -0.000006019 0.000006165 -0.000002610 14 1 -0.000004401 0.000002929 -0.000000699 15 6 -0.000003725 -0.000002063 0.000001636 16 1 -0.000004716 0.000000137 -0.000000738 17 1 -0.000006707 -0.000002164 -0.000000844 18 6 0.000001039 -0.000009192 0.000003421 19 8 -0.000003919 -0.000004785 -0.000005191 20 8 0.000002768 -0.000013337 0.000005633 21 1 0.000002126 -0.000012728 0.000001797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013337 RMS 0.000004482 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) -0.000002( 22) 0.000000( 43) 2 H 0.000000( 2) -0.000001( 23) -0.000001( 44) 3 C 0.000003( 3) -0.000002( 24) -0.000001( 45) 4 H 0.000007( 4) -0.000002( 25) 0.000001( 46) 5 H 0.000003( 5) -0.000001( 26) 0.000001( 47) 6 C 0.000004( 6) 0.000004( 27) 0.000000( 48) 7 H 0.000005( 7) 0.000003( 28) 0.000001( 49) 8 C 0.000000( 8) 0.000007( 29) -0.000001( 50) 9 H 0.000008( 9) 0.000006( 30) 0.000001( 51) 10 H -0.000001( 10) 0.000008( 31) -0.000001( 52) 11 H 0.000001( 11) 0.000010( 32) -0.000001( 53) 12 C -0.000004( 12) 0.000004( 33) -0.000002( 54) 13 H -0.000006( 13) 0.000006( 34) -0.000003( 55) 14 H -0.000004( 14) 0.000003( 35) -0.000001( 56) 15 C -0.000004( 15) -0.000002( 36) 0.000002( 57) 16 H -0.000005( 16) 0.000000( 37) -0.000001( 58) 17 H -0.000007( 17) -0.000002( 38) -0.000001( 59) 18 C 0.000001( 18) -0.000009( 39) 0.000003( 60) 19 O -0.000004( 19) -0.000005( 40) -0.000005( 61) 20 O 0.000003( 20) -0.000013( 41) 0.000006( 62) 21 H 0.000002( 21) -0.000013( 42) 0.000002( 63) ------------------------------------------------------------------------ Internal Forces: Max 0.000013337 RMS 0.000004482 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 --- 0.00031 0.00156 0.00346 0.00551 0.00642 Eigenvalues --- 0.01129 0.01672 0.01882 0.02231 0.03213 Eigenvalues --- 0.03809 0.04431 0.04467 0.04615 0.04863 Eigenvalues --- 0.04893 0.05128 0.05799 0.05903 0.06358 Eigenvalues --- 0.06600 0.06663 0.07897 0.08219 0.08823 Eigenvalues --- 0.09635 0.10743 0.12948 0.14969 0.15393 Eigenvalues --- 0.16791 0.17362 0.17933 0.20707 0.23745 Eigenvalues --- 0.27167 0.29285 0.36468 0.40097 0.48631 Eigenvalues --- 0.49803 0.58029 0.61225 0.63992 0.69301 Eigenvalues --- 0.73432 0.74154 0.77264 0.77961 0.81589 Eigenvalues --- 0.83135 0.84760 0.86304 0.86644 0.93417 Eigenvalues --- 1.02303 1.69337 Angle between quadratic step and forces= 78.11 degrees. Linear search not attempted -- first point. TrRot= -0.000058 0.000243 -0.000345 1.810696 -0.000422 -1.810659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.68323 0.00000 0.00000 0.00009 0.00010 0.68333 Y1 -0.00394 0.00000 0.00000 0.00067 0.00065 -0.00329 Z1 0.70096 0.00000 0.00000 0.00026 -0.00015 0.70081 X2 0.61364 0.00000 0.00000 0.00041 0.00060 0.61424 Y2 0.44290 0.00000 0.00000 0.00235 0.00150 0.44441 Z2 2.72879 0.00000 0.00000 -0.00019 -0.00042 2.72838 X3 -0.49133 0.00000 0.00000 -0.00022 -0.00043 -0.49176 Y3 2.26128 0.00000 0.00000 -0.00078 -0.00025 2.26103 Z3 -0.73839 0.00000 0.00000 -0.00186 -0.00123 -0.73962 X4 0.54647 0.00001 0.00000 -0.00024 -0.00047 0.54600 Y4 3.99423 0.00000 0.00000 -0.00026 0.00012 3.99435 Z4 -0.28467 0.00000 0.00000 -0.00356 -0.00232 -0.28699 X5 -0.27336 0.00000 0.00000 -0.00024 -0.00064 -0.27401 Y5 1.93807 0.00000 0.00000 -0.00285 -0.00147 1.93660 Z5 -2.77928 0.00000 0.00000 -0.00151 -0.00104 -2.78031 X6 -3.30723 0.00000 0.00000 -0.00015 -0.00031 -3.30754 Y6 2.55849 0.00000 0.00000 -0.00029 -0.00013 2.55836 Z6 -0.10150 0.00000 0.00000 -0.00194 -0.00090 -0.10240 X7 -3.50056 0.00000 0.00000 -0.00005 -0.00003 -3.50059 Y7 3.08377 0.00000 0.00000 0.00133 0.00067 3.08445 Z7 1.90045 0.00000 0.00000 -0.00236 -0.00109 1.89937 X8 -4.78454 0.00000 0.00000 -0.00002 -0.00014 -4.78469 Y8 0.10997 0.00001 0.00000 -0.00077 -0.00046 0.10951 Z8 -0.59811 0.00000 0.00000 0.00007 0.00025 -0.59787 X9 -4.10913 0.00001 0.00000 -0.00020 -0.00053 -4.10966 Y9 4.12290 0.00001 0.00000 -0.00119 -0.00061 4.12229 Z9 -1.20133 0.00000 0.00000 -0.00318 -0.00143 -1.20275 X10 -4.77519 0.00000 0.00000 -0.00014 -0.00045 -4.77564 Y10 -0.29131 0.00001 0.00000 -0.00231 -0.00116 -0.29247 Z10 -2.63769 0.00000 0.00000 0.00037 0.00039 -2.63730 X11 -6.77046 0.00000 0.00000 0.00001 -0.00007 -6.77053 Y11 0.34873 0.00001 0.00000 -0.00042 -0.00040 0.34833 Z11 -0.05136 0.00000 0.00000 0.00002 0.00050 -0.05086 X12 -3.61164 0.00000 0.00000 0.00017 0.00027 -3.61137 Y12 -2.13367 0.00000 0.00000 0.00039 0.00016 -2.13351 Z12 0.82202 0.00000 0.00000 0.00177 0.00091 0.82293 X13 -4.63081 -0.00001 0.00000 0.00032 0.00044 -4.63037 Y13 -3.88211 0.00001 0.00000 -0.00001 -0.00009 -3.88220 Z13 0.37194 0.00000 0.00000 0.00299 0.00152 0.37346 X14 -3.83066 0.00000 0.00000 0.00000 0.00030 -3.83037 Y14 -1.83664 0.00000 0.00000 0.00188 0.00081 -1.83583 Z14 2.86838 0.00000 0.00000 0.00153 0.00082 2.86919 X15 -0.79669 0.00000 0.00000 0.00025 0.00030 -0.79639 Y15 -2.44999 0.00000 0.00000 0.00010 0.00024 -2.44976 Z15 0.19036 0.00000 0.00000 0.00218 0.00091 0.19127 X16 -0.56810 0.00000 0.00000 0.00053 0.00040 -0.56770 Y16 -2.95714 0.00000 0.00000 -0.00149 -0.00053 -2.95767 Z16 -1.80715 0.00000 0.00000 0.00264 0.00114 -1.80601 X17 0.02311 -0.00001 0.00000 0.00012 0.00034 0.02345 Y17 -4.00984 0.00000 0.00000 0.00104 0.00076 -4.00908 Z17 1.28022 0.00000 0.00000 0.00368 0.00169 1.28191 X18 3.44677 0.00000 0.00000 -0.00028 -0.00033 3.44644 Y18 -0.28360 -0.00001 0.00000 0.00118 0.00155 -0.28206 Z18 -0.00021 0.00000 0.00000 -0.00116 -0.00197 -0.00218 X19 4.34760 0.00000 0.00000 -0.00244 -0.00256 4.34504 Y19 -1.90189 0.00000 0.00000 0.00800 0.00896 -1.89293 Z19 -1.34753 -0.00001 0.00000 -0.01082 -0.01237 -1.35991 X20 4.88269 0.00000 0.00000 0.00191 0.00190 4.88459 Y20 1.57843 -0.00001 0.00000 -0.00618 -0.00619 1.57224 Z20 1.03789 0.00001 0.00000 0.00895 0.00876 1.04666 X21 6.60130 0.00000 0.00000 0.00139 0.00133 6.60263 Y21 1.28289 -0.00001 0.00000 -0.00442 -0.00411 1.27878 Z21 0.43804 0.00000 0.00000 0.00653 0.00604 0.44408 Item Value Threshold Converged? 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MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 1 hours 58 minutes 12.0 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 09:38:59 2011.