Entering Gaussian System, Link 0=g03 Input=b0002.gjf Output=b0002.log Initial command: l1.exe .\gxx.inp b0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------- Cyclohexanone ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00741 -0.39434 1.09331 O 0.00594 -0.31827 2.30732 C 1.29499 -0.42181 0.27727 H 2.13784 -0.23915 0.95034 H 1.40799 -1.43833 -0.13092 C 1.25562 0.58398 -0.89325 H 1.27955 1.60581 -0.48952 C -0.00764 0.40729 -1.74758 H 2.15722 0.46996 -1.50707 H 0.01104 -0.58128 -2.23006 H -0.02162 1.14925 -2.5555 C -1.27671 0.53617 -0.89332 H -2.17333 0.38821 -1.50719 H -1.33922 1.55638 -0.48959 C -1.27816 -0.47039 0.27719 H -1.35269 -1.49044 -0.13101 H -2.12735 -0.31967 0.95021 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 0.007412 -0.394340 1.093309 2 8 0 0.005940 -0.318267 2.307324 3 6 0 1.294985 -0.421812 0.277266 4 1 0 2.137839 -0.239148 0.950339 5 1 0 1.407985 -1.438325 -0.130924 6 6 0 1.255617 0.583977 -0.893247 7 1 0 1.279553 1.605813 -0.489523 8 6 0 -0.007638 0.407290 -1.747578 9 1 0 2.157219 0.469957 -1.507066 10 1 0 0.011037 -0.581283 -2.230061 11 1 0 -0.021621 1.149253 -2.555504 12 6 0 -1.276711 0.536173 -0.893319 13 1 0 -2.173332 0.388210 -1.507190 14 1 0 -1.339216 1.556377 -0.489595 15 6 0 -1.278158 -0.470389 0.277190 16 1 0 -1.352686 -1.490441 -0.131009 17 1 0 -2.127347 -0.319671 0.950213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216397 0.000000 3 C 1.524640 2.406968 0.000000 4 H 2.140851 2.528371 1.093982 0.000000 5 H 2.133134 3.027427 1.101221 1.771960 0.000000 6 C 2.541952 3.552378 1.543781 2.203329 2.166577 7 H 2.850318 3.625814 2.167826 2.492737 3.067877 8 C 2.951859 4.119326 2.546415 3.507095 2.832641 9 H 3.482905 4.449592 2.173141 2.557743 2.469141 10 H 3.328626 4.545004 2.821461 3.841262 2.663149 11 H 3.961989 5.079515 3.496610 4.345327 3.823339 12 C 2.541951 3.552376 2.983559 3.957189 3.418696 13 H 3.482904 4.449590 3.983673 5.001922 4.249256 14 H 2.850314 3.625809 3.382356 4.169801 4.079707 15 C 1.524639 2.406968 2.573602 3.489361 2.884238 16 H 2.133134 3.027429 2.884236 3.862488 2.761163 17 H 2.140852 2.528372 3.489362 4.265946 3.862488 6 7 8 9 10 6 C 0.000000 7 H 1.098961 0.000000 8 C 1.535225 2.162411 0.000000 9 H 1.096659 1.759506 2.179078 0.000000 10 H 2.166537 3.069527 1.100189 2.496783 0.000000 11 H 2.171169 2.483904 1.097018 2.511575 1.761174 12 C 2.532779 2.800298 1.535224 3.488975 2.166537 13 H 3.488975 3.800082 2.179078 4.331323 2.496784 14 H 2.800297 2.619236 2.162411 3.800082 3.069527 15 C 2.983560 3.382359 2.546415 3.983672 2.821459 16 H 3.418693 4.079707 2.832637 4.249250 2.663142 17 H 3.957192 4.169807 3.507094 5.001923 3.841258 11 12 13 14 15 11 H 0.000000 12 C 2.171170 0.000000 13 H 2.511576 1.096659 0.000000 14 H 2.483906 1.098961 1.759506 0.000000 15 C 3.496610 1.543782 2.173141 2.167826 0.000000 16 H 3.823336 2.166577 2.469143 3.067877 1.101221 17 H 4.345327 2.203329 2.557741 2.492740 1.093982 16 17 16 H 0.000000 17 H 1.771961 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160297 0.000000 0.067780 2 8 0 -2.302755 0.000000 -0.349846 3 6 0 -0.392495 1.286801 0.349112 4 1 0 -0.990514 2.132973 -0.001835 5 1 0 -0.290249 1.380583 1.441558 6 6 0 1.015565 1.266390 -0.283512 7 1 0 0.918383 1.309620 -1.377314 8 6 0 1.791321 -0.000001 0.105553 9 1 0 1.566955 2.165661 0.016390 10 1 0 1.973236 -0.000002 1.190598 11 1 0 2.776689 -0.000001 -0.376628 12 6 0 1.015563 -1.266390 -0.283514 13 1 0 1.566952 -2.165663 0.016384 14 1 0 0.918378 -1.309617 -1.377316 15 6 0 -0.392495 -1.286801 0.349114 16 1 0 -0.290246 -1.380580 1.441560 17 1 0 -0.990515 -2.132973 -0.001830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1868071 2.4715145 1.7302735 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.192643189991 0.000000000000 0.128085142880 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.192643189991 0.000000000000 0.128085142880 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.192643189991 0.000000000000 0.128085142880 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.192643189991 0.000000000000 0.128085142880 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -4.351575935684 0.000000000000 -0.661112704056 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -4.351575935684 0.000000000000 -0.661112704056 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -4.351575935684 0.000000000000 -0.661112704056 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -4.351575935684 0.000000000000 -0.661112704056 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.741707185091 2.431702411655 0.659726095125 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.741707185091 2.431702411655 0.659726095125 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.741707185091 2.431702411655 0.659726095125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.741707185091 2.431702411655 0.659726095125 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -1.871799294736 4.030734112874 -0.003468045827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -1.871799294736 4.030734112874 -0.003468045827 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.548491688589 2.608924274391 2.724149735498 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.548491688589 2.608924274391 2.724149735498 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.919139267042 2.393129422791 -0.535759857824 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 1.919139267042 2.393129422791 -0.535759857824 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 1.919139267042 2.393129422791 -0.535759857824 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.919139267042 2.393129422791 -0.535759857824 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.735493072439 2.474822307540 -2.602746277405 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.735493072439 2.474822307540 -2.602746277405 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 3.385105756149 -0.000002279881 0.199466896808 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 24 SP 3 bf 68 - 71 3.385105756149 -0.000002279881 0.199466896808 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 25 SP 1 bf 72 - 75 3.385105756149 -0.000002279881 0.199466896808 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 3.385105756149 -0.000002279881 0.199466896808 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.961116208591 4.092505456790 0.030972632361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.961116208591 4.092505456790 0.030972632361 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.728875304523 -0.000004594115 2.249904670503 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.728875304523 -0.000004594115 2.249904670503 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.247182142190 -0.000002325426 -0.711723155331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.247182142190 -0.000002325426 -0.711723155331 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.919135111470 -2.393129787335 -0.535763585288 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.919135111470 -2.393129787335 -0.535763585288 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.919135111470 -2.393129787335 -0.535763585288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.919135111470 -2.393129787335 -0.535763585288 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.961110364612 -4.092509466102 0.030961966434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.961110364612 -4.092509466102 0.030961966434 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.735483616363 -2.474817058394 -2.602749745563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.735483616363 -2.474817058394 -2.602749745563 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.741708816999 -2.431701170433 0.659729400865 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 42 SP 3 bf 108 - 111 -0.741708816999 -2.431701170433 0.659729400865 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 43 SP 1 bf 112 - 115 -0.741708816999 -2.431701170433 0.659729400865 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.741708816999 -2.431701170433 0.659729400865 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.548485941771 -2.608917866158 2.724152831093 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.548485941771 -2.608917866158 2.724152831093 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -1.871801953632 -4.030734823140 -0.003457534715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 -1.871801953632 -4.030734823140 -0.003457534715 0.1612777588D+00 0.1000000000D+01 There are 125 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. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4787295106 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 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) 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) 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) = -309.891254507 A.U. after 14 cycles Convg = 0.4355D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 22 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.92D-15 Conv= 1.00D-12. Inverted reduced A of dimension 281 with in-core refinement. Isotropic polarizability for W= 0.000000 61.82 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13200 -10.26822 -10.19450 -10.19450 -10.19132 Alpha occ. eigenvalues -- -10.19050 -10.19049 -1.03076 -0.83074 -0.75452 Alpha occ. eigenvalues -- -0.72507 -0.62710 -0.59175 -0.52964 -0.47516 Alpha occ. eigenvalues -- -0.45850 -0.44739 -0.43566 -0.41523 -0.40072 Alpha occ. eigenvalues -- -0.39058 -0.35783 -0.35741 -0.33193 -0.32857 Alpha occ. eigenvalues -- -0.32404 -0.23440 Alpha virt. eigenvalues -- -0.01196 0.08738 0.10845 0.12533 0.14101 Alpha virt. eigenvalues -- 0.15562 0.15804 0.16535 0.16570 0.17366 Alpha virt. eigenvalues -- 0.18254 0.20850 0.22722 0.23160 0.26149 Alpha virt. eigenvalues -- 0.26751 0.32000 0.35158 0.51049 0.51792 Alpha virt. eigenvalues -- 0.53102 0.54300 0.55718 0.58710 0.59565 Alpha virt. eigenvalues -- 0.63046 0.64207 0.65641 0.69484 0.71051 Alpha virt. eigenvalues -- 0.73871 0.75151 0.76152 0.81490 0.82024 Alpha virt. eigenvalues -- 0.84939 0.85782 0.87405 0.88318 0.88559 Alpha virt. eigenvalues -- 0.92651 0.93305 0.94102 0.94459 0.96085 Alpha virt. eigenvalues -- 0.98971 1.04686 1.09476 1.10634 1.16986 Alpha virt. eigenvalues -- 1.19387 1.35746 1.37158 1.39393 1.49097 Alpha virt. eigenvalues -- 1.50661 1.55281 1.64933 1.68432 1.69990 Alpha virt. eigenvalues -- 1.75269 1.77988 1.81263 1.81818 1.83902 Alpha virt. eigenvalues -- 1.88015 1.93468 1.93545 1.96076 1.99376 Alpha virt. eigenvalues -- 2.02516 2.04361 2.06631 2.14142 2.15383 Alpha virt. eigenvalues -- 2.25205 2.30410 2.31275 2.35579 2.37364 Alpha virt. eigenvalues -- 2.38634 2.43764 2.48013 2.57873 2.60768 Alpha virt. eigenvalues -- 2.62661 2.68336 2.72072 2.75767 2.97992 Alpha virt. eigenvalues -- 3.01178 3.99167 4.11202 4.25146 4.25209 Alpha virt. eigenvalues -- 4.51194 4.54088 4.58179 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13200 -10.26822 -10.19450 -10.19450 -10.19132 1 1 C 1S -0.00003 0.99299 0.00000 -0.00008 0.00005 2 2S 0.00034 0.04911 0.00000 -0.00041 0.00017 3 2PX 0.00000 -0.00065 0.00000 -0.00013 0.00004 4 2PY 0.00000 0.00000 0.00018 0.00000 0.00000 5 2PZ 0.00002 -0.00032 0.00000 0.00000 -0.00004 6 3S -0.00284 -0.01069 0.00001 0.00184 -0.00186 7 3PX 0.00453 -0.00660 0.00001 0.00094 -0.00083 8 3PY 0.00000 0.00000 -0.00036 0.00000 0.00000 9 3PZ 0.00165 -0.00220 0.00000 0.00018 -0.00001 10 4XX -0.00088 -0.00816 0.00000 -0.00005 -0.00005 11 4YY -0.00007 -0.00924 0.00000 -0.00012 0.00008 12 4ZZ -0.00019 -0.00919 0.00000 -0.00020 0.00005 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00033 0.00050 0.00000 -0.00005 -0.00005 15 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 16 2 O 1S 0.99269 -0.00004 0.00000 0.00000 -0.00001 17 2S 0.02542 0.00084 0.00000 -0.00001 -0.00005 18 2PX 0.00107 -0.00008 0.00000 0.00004 -0.00001 19 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 20 2PZ 0.00039 0.00000 0.00000 -0.00004 0.00002 21 3S 0.01561 -0.00593 0.00000 0.00017 0.00022 22 3PX 0.00196 -0.00250 0.00000 -0.00011 0.00023 23 3PY 0.00000 0.00000 0.00006 0.00000 0.00000 24 3PZ 0.00073 -0.00105 0.00000 0.00015 -0.00003 25 4XX -0.00777 -0.00006 0.00000 -0.00001 0.00003 26 4YY -0.00831 0.00056 0.00000 0.00002 -0.00006 27 4ZZ -0.00825 0.00059 0.00000 0.00000 -0.00005 28 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 29 4XZ 0.00024 -0.00035 0.00000 0.00001 0.00001 30 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 31 3 C 1S 0.00001 0.00134 -0.01701 0.01747 -0.00890 32 2S 0.00010 -0.00007 -0.00055 0.00082 -0.00081 33 2PX 0.00004 0.00001 0.00002 -0.00002 -0.00018 34 2PY 0.00000 0.00015 -0.00002 0.00002 0.00005 35 2PZ 0.00003 0.00002 0.00002 0.00008 -0.00004 36 3S -0.00105 0.00398 -0.00399 0.00203 0.00157 37 3PX -0.00065 -0.00005 -0.00205 0.00131 0.00055 38 3PY 0.00087 -0.00254 0.00049 0.00056 -0.00076 39 3PZ -0.00039 0.00042 0.00061 -0.00066 0.00023 40 4XX 0.00001 -0.00036 0.00046 -0.00038 0.00000 41 4YY -0.00004 -0.00026 0.00028 -0.00027 0.00003 42 4ZZ 0.00001 -0.00010 0.00027 -0.00028 -0.00003 43 4XY 0.00000 -0.00019 0.00007 -0.00001 -0.00003 44 4XZ 0.00001 -0.00009 -0.00009 0.00012 -0.00003 45 4YZ 0.00000 -0.00009 -0.00004 -0.00001 -0.00001 46 4 H 1S -0.00001 0.00002 0.00009 -0.00012 -0.00001 47 2S -0.00043 0.00051 -0.00016 -0.00012 0.00046 48 5 H 1S 0.00006 -0.00028 0.00024 -0.00005 -0.00011 49 2S 0.00021 0.00005 -0.00003 0.00011 -0.00040 50 6 C 1S 0.00001 -0.00011 -0.69746 0.70574 -0.03272 51 2S 0.00004 -0.00035 -0.03557 0.03541 -0.00189 52 2PX -0.00003 0.00020 0.00010 -0.00013 0.00001 53 2PY -0.00001 0.00007 0.00023 0.00003 0.00004 54 2PZ -0.00001 0.00006 0.00002 0.00004 -0.00003 55 3S 0.00019 0.00101 0.01528 -0.01288 0.00525 56 3PX 0.00007 -0.00075 -0.00091 0.00042 0.00133 57 3PY 0.00011 -0.00082 -0.00172 0.00031 -0.00212 58 3PZ 0.00042 -0.00064 0.00042 -0.00052 0.00033 59 4XX -0.00001 -0.00003 0.00620 -0.00643 0.00004 60 4YY -0.00001 -0.00005 0.00619 -0.00636 0.00001 61 4ZZ 0.00004 -0.00012 0.00609 -0.00637 0.00017 62 4XY -0.00002 0.00004 -0.00003 0.00007 0.00013 63 4XZ -0.00002 -0.00001 -0.00004 0.00005 -0.00004 64 4YZ 0.00000 0.00000 -0.00007 0.00005 0.00008 65 7 H 1S 0.00001 -0.00019 -0.00017 0.00000 -0.00021 66 2S 0.00025 -0.00038 -0.00231 0.00184 -0.00011 67 8 C 1S 0.00001 0.00003 0.00030 0.04625 0.99194 68 2S 0.00002 0.00013 0.00001 0.00199 0.05026 69 2PX 0.00000 -0.00001 0.00000 0.00008 -0.00020 70 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 71 2PZ -0.00001 0.00002 0.00000 0.00003 0.00003 72 3S -0.00024 -0.00088 0.00004 0.00537 -0.02059 73 3PX -0.00004 0.00096 -0.00001 -0.00163 0.00202 74 3PY 0.00000 0.00000 -0.00306 0.00002 0.00000 75 3PZ -0.00011 0.00034 0.00000 -0.00040 0.00044 76 4XX 0.00002 -0.00004 0.00000 -0.00069 -0.00884 77 4YY -0.00001 0.00010 -0.00001 -0.00092 -0.00892 78 4ZZ 0.00004 -0.00001 0.00000 -0.00058 -0.00876 79 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 80 4XZ 0.00000 -0.00006 0.00000 -0.00007 -0.00009 81 4YZ 0.00000 0.00000 -0.00011 0.00000 0.00000 82 9 H 1S -0.00002 0.00005 -0.00003 -0.00001 -0.00013 83 2S -0.00017 0.00062 -0.00137 0.00209 -0.00013 84 10 H 1S 0.00000 0.00010 0.00000 -0.00030 0.00014 85 2S 0.00013 -0.00032 0.00000 0.00012 0.00294 86 11 H 1S 0.00001 -0.00002 0.00000 -0.00017 0.00003 87 2S 0.00004 -0.00020 0.00000 0.00012 0.00244 88 12 C 1S 0.00001 -0.00011 0.70663 0.69656 -0.03272 89 2S 0.00004 -0.00035 0.03603 0.03494 -0.00189 90 2PX -0.00003 0.00020 -0.00010 -0.00013 0.00001 91 2PY 0.00001 -0.00007 0.00023 -0.00004 -0.00004 92 2PZ -0.00001 0.00006 -0.00001 0.00004 -0.00003 93 3S 0.00019 0.00101 -0.01545 -0.01268 0.00525 94 3PX 0.00007 -0.00075 0.00092 0.00040 0.00133 95 3PY -0.00011 0.00082 -0.00173 -0.00029 0.00212 96 3PZ 0.00042 -0.00064 -0.00043 -0.00051 0.00033 97 4XX -0.00001 -0.00003 -0.00628 -0.00635 0.00004 98 4YY -0.00001 -0.00005 -0.00628 -0.00628 0.00001 99 4ZZ 0.00004 -0.00012 -0.00618 -0.00629 0.00017 100 4XY 0.00002 -0.00004 -0.00003 -0.00007 -0.00013 101 4XZ -0.00002 -0.00001 0.00004 0.00005 -0.00004 102 4YZ 0.00000 0.00000 -0.00007 -0.00005 -0.00008 103 13 H 1S -0.00002 0.00005 0.00003 -0.00001 -0.00013 104 2S -0.00017 0.00062 0.00140 0.00207 -0.00013 105 14 H 1S 0.00001 -0.00019 0.00017 0.00000 -0.00021 106 2S 0.00025 -0.00038 0.00234 0.00181 -0.00011 107 15 C 1S 0.00001 0.00134 0.01723 0.01724 -0.00890 108 2S 0.00010 -0.00007 0.00056 0.00082 -0.00081 109 2PX 0.00004 0.00001 -0.00002 -0.00002 -0.00018 110 2PY 0.00000 -0.00015 -0.00002 -0.00002 -0.00005 111 2PZ 0.00003 0.00002 -0.00002 0.00008 -0.00004 112 3S -0.00105 0.00398 0.00401 0.00198 0.00157 113 3PX -0.00065 -0.00005 0.00207 0.00128 0.00055 114 3PY -0.00087 0.00254 0.00048 -0.00057 0.00076 115 3PZ -0.00039 0.00042 -0.00062 -0.00065 0.00023 116 4XX 0.00001 -0.00036 -0.00046 -0.00037 0.00000 117 4YY -0.00004 -0.00026 -0.00029 -0.00027 0.00003 118 4ZZ 0.00001 -0.00010 -0.00028 -0.00027 -0.00003 119 4XY 0.00000 0.00019 0.00007 0.00001 0.00003 120 4XZ 0.00001 -0.00009 0.00009 0.00012 -0.00003 121 4YZ 0.00000 0.00009 -0.00004 0.00001 0.00001 122 16 H 1S 0.00006 -0.00028 -0.00024 -0.00004 -0.00011 123 2S 0.00021 0.00005 0.00003 0.00011 -0.00040 124 17 H 1S -0.00001 0.00002 -0.00010 -0.00012 -0.00001 125 2S -0.00043 0.00051 0.00016 -0.00012 0.00046 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19050 -10.19049 -1.03076 -0.83074 -0.75452 1 1 C 1S 0.00000 -0.00222 -0.12050 -0.04037 0.00000 2 2S 0.00000 -0.00045 0.23081 0.07898 0.00000 3 2PX 0.00000 -0.00001 -0.16821 0.10364 0.00000 4 2PY -0.00017 0.00000 0.00000 0.00000 0.11192 5 2PZ 0.00000 0.00002 -0.06134 0.03010 0.00000 6 3S 0.00000 0.00649 0.07993 0.05403 0.00000 7 3PX 0.00000 0.00222 0.05166 0.01902 0.00000 8 3PY 0.00623 0.00000 0.00000 0.00000 0.01271 9 3PZ 0.00000 0.00044 0.01752 0.00597 0.00000 10 4XX 0.00000 -0.00026 0.01669 -0.00450 0.00000 11 4YY 0.00000 -0.00049 -0.01941 0.00772 0.00000 12 4ZZ 0.00000 -0.00021 -0.01502 -0.00341 0.00000 13 4XY -0.00017 0.00000 0.00000 0.00000 0.00957 14 4XZ 0.00000 -0.00001 0.01542 -0.00179 0.00000 15 4YZ -0.00011 0.00000 0.00000 0.00000 0.00273 16 2 O 1S 0.00000 -0.00004 -0.19370 0.03930 0.00000 17 2S 0.00000 -0.00022 0.41743 -0.08883 0.00000 18 2PX 0.00000 -0.00004 0.15141 -0.01061 0.00000 19 2PY 0.00005 0.00000 0.00000 0.00000 0.02712 20 2PZ 0.00000 -0.00002 0.05527 -0.00535 0.00000 21 3S 0.00000 0.00066 0.41487 -0.08507 0.00000 22 3PX 0.00000 0.00017 0.05672 0.00080 0.00000 23 3PY -0.00103 0.00000 0.00000 0.00000 0.01170 24 3PZ 0.00000 0.00015 0.02121 -0.00068 0.00000 25 4XX 0.00000 -0.00005 0.00737 0.00097 0.00000 26 4YY 0.00000 -0.00007 -0.01249 0.00100 0.00000 27 4ZZ 0.00000 -0.00022 -0.00555 0.00004 0.00000 28 4XY -0.00014 0.00000 0.00000 0.00000 0.00329 29 4XZ 0.00000 0.00011 0.00639 0.00002 0.00000 30 4YZ -0.00006 0.00000 0.00000 0.00000 0.00112 31 3 C 1S 0.70249 0.70144 -0.01888 -0.08117 -0.10989 32 2S 0.03625 0.03549 0.03460 0.15217 0.20949 33 2PX 0.00009 0.00010 -0.01702 0.03226 0.03147 34 2PY -0.00024 -0.00004 -0.01813 -0.02800 0.01047 35 2PZ 0.00011 0.00003 -0.00617 -0.01121 -0.01359 36 3S -0.01785 -0.01357 0.00241 0.12001 0.18875 37 3PX 0.00008 -0.00044 -0.01399 0.00887 0.00563 38 3PY 0.00246 0.00084 0.00906 -0.00537 0.00146 39 3PZ 0.00070 0.00044 -0.00642 0.00005 -0.00006 40 4XX -0.00632 -0.00640 0.00255 0.00133 0.00237 41 4YY -0.00625 -0.00638 0.00296 -0.00024 -0.00424 42 4ZZ -0.00615 -0.00637 -0.00055 -0.00117 0.00025 43 4XY -0.00008 -0.00004 0.00448 -0.00136 -0.00181 44 4XZ 0.00001 0.00006 0.00183 -0.00224 -0.00169 45 4YZ -0.00009 -0.00004 0.00165 0.00035 -0.00072 46 4 H 1S 0.00014 0.00000 0.00817 0.03464 0.06712 47 2S 0.00165 0.00198 -0.00342 0.00334 0.01347 48 5 H 1S 0.00022 0.00003 0.00712 0.04369 0.06554 49 2S 0.00231 0.00191 0.00230 0.00592 0.01227 50 6 C 1S -0.01736 -0.01786 -0.00391 -0.09676 -0.10202 51 2S -0.00124 -0.00093 0.00824 0.18132 0.19532 52 2PX 0.00001 0.00002 -0.00495 -0.01277 -0.03951 53 2PY 0.00004 0.00003 -0.00204 -0.03770 0.01768 54 2PZ 0.00005 -0.00006 0.00079 0.01826 0.01640 55 3S 0.00481 0.00262 0.00702 0.13898 0.16577 56 3PX -0.00215 -0.00138 0.00087 -0.00204 -0.00844 57 3PY -0.00071 0.00053 0.00352 -0.00786 0.00594 58 3PZ 0.00038 0.00049 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0.00006 0.00986 0.02147 0.00525 0.00002 114 3PY 0.00135 -0.00002 -0.00002 -0.00009 0.00050 115 3PZ 0.00000 -0.00287 0.00412 0.00717 -0.00001 116 4XX 0.00000 0.00133 0.00276 0.00048 0.00000 117 4YY 0.00000 -0.00004 -0.00091 -0.00120 0.00000 118 4ZZ 0.00000 -0.00009 -0.00064 -0.00022 0.00000 119 4XY 0.00104 0.00000 0.00000 0.00000 0.00065 120 4XZ 0.00000 0.00001 0.00046 0.00020 0.00000 121 4YZ 0.00012 0.00000 0.00000 0.00000 0.00008 122 16 H 1S 0.00000 -0.00035 -0.00242 -0.00174 0.00001 123 2S -0.00002 -0.00599 -0.00703 -0.00373 0.00001 124 17 H 1S -0.00008 0.00000 -0.00224 -0.00208 -0.00055 125 2S -0.00128 -0.00002 -0.00402 -0.00618 -0.00253 96 97 98 99 100 96 3PZ 0.08517 97 4XX 0.00000 0.00121 98 4YY 0.00000 -0.00001 0.00137 99 4ZZ 0.00000 -0.00020 -0.00025 0.00209 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00128 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00449 -0.00048 0.00313 -0.00091 0.00301 104 2S 0.00435 -0.00036 0.00371 -0.00234 0.00065 105 14 H 1S 0.06104 -0.00102 -0.00097 0.00784 0.00000 106 2S 0.06026 -0.00252 -0.00273 0.00729 0.00000 107 15 C 1S -0.00025 -0.00008 0.00000 0.00000 0.00000 108 2S 0.00328 0.00185 -0.00023 -0.00021 0.00000 109 2PX 0.01000 0.00074 -0.00066 -0.00017 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00099 111 2PZ -0.00271 0.00136 -0.00005 -0.00010 0.00000 112 3S 0.00103 0.00321 -0.00085 -0.00095 0.00000 113 3PX 0.00865 0.00077 -0.00133 -0.00038 0.00000 114 3PY -0.00003 0.00000 0.00000 0.00000 0.00068 115 3PZ -0.00424 0.00102 -0.00017 -0.00051 0.00000 116 4XX 0.00101 0.00002 0.00001 -0.00010 0.00000 117 4YY -0.00016 0.00001 0.00001 -0.00001 0.00000 118 4ZZ -0.00048 -0.00009 -0.00001 0.00003 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 -0.00015 120 4XZ 0.00013 -0.00003 -0.00002 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 122 16 H 1S -0.00242 -0.00002 0.00000 0.00007 0.00000 123 2S -0.00977 -0.00045 -0.00015 0.00103 0.00000 124 17 H 1S -0.00014 0.00004 0.00000 0.00000 0.00004 125 2S -0.00007 0.00011 0.00016 -0.00015 0.00022 101 102 103 104 105 101 4XZ 0.00059 102 4YZ 0.00000 0.00040 103 13 H 1S 0.00031 0.00081 0.21497 104 2S 0.00006 0.00017 0.11221 0.15264 105 14 H 1S 0.00014 0.00003 -0.00047 -0.00713 0.21419 106 2S 0.00003 0.00001 -0.00749 -0.02168 0.11241 107 15 C 1S -0.00004 0.00000 0.00000 0.00011 0.00000 108 2S 0.00077 0.00000 -0.00012 -0.00174 -0.00015 109 2PX 0.00156 0.00000 -0.00040 -0.00604 -0.00015 110 2PY 0.00000 0.00010 -0.00009 -0.00146 0.00000 111 2PZ 0.00001 0.00000 0.00000 0.00005 -0.00036 112 3S 0.00040 0.00000 -0.00178 -0.00163 -0.00272 113 3PX 0.00026 0.00000 -0.00241 -0.00978 -0.00205 114 3PY 0.00000 0.00009 -0.00051 -0.00294 -0.00001 115 3PZ 0.00012 0.00000 -0.00012 -0.00004 -0.00263 116 4XX -0.00002 0.00000 0.00005 0.00022 -0.00002 117 4YY -0.00002 0.00000 0.00001 0.00024 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 -0.00025 0.00007 119 4XY 0.00000 0.00001 0.00005 0.00026 0.00000 120 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00006 121 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 122 16 H 1S 0.00006 0.00000 -0.00001 -0.00085 0.00000 123 2S 0.00014 0.00000 -0.00087 -0.00473 0.00043 124 17 H 1S 0.00000 0.00000 0.00000 -0.00021 -0.00001 125 2S -0.00003 0.00000 -0.00035 -0.00179 -0.00047 106 107 108 109 110 106 2S 0.15735 107 15 C 1S 0.00015 2.05218 108 2S -0.00264 -0.01174 0.30416 109 2PX -0.00177 0.00000 0.00000 0.40006 110 2PY 0.00001 0.00000 0.00000 0.00000 0.39807 111 2PZ -0.00579 0.00000 0.00000 0.00000 0.00000 112 3S -0.01095 -0.03827 0.25508 0.00000 0.00000 113 3PX -0.00418 0.00000 0.00000 0.10602 0.00000 114 3PY -0.00001 0.00000 0.00000 0.00000 0.11316 115 3PZ -0.01036 0.00000 0.00000 0.00000 0.00000 116 4XX -0.00044 -0.00125 -0.00338 0.00000 0.00000 117 4YY -0.00013 -0.00133 -0.00204 0.00000 0.00000 118 4ZZ 0.00097 -0.00142 -0.00033 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00041 -0.00161 0.02616 0.00112 0.00070 123 2S 0.00492 -0.00026 0.00707 0.00083 0.00054 124 17 H 1S -0.00066 -0.00175 0.02875 0.02883 0.05883 125 2S -0.00214 -0.00037 0.00869 0.01505 0.03850 111 112 113 114 115 111 2PZ 0.39801 112 3S 0.00000 0.44369 113 3PX 0.00000 0.00000 0.09231 114 3PY 0.00000 0.00000 0.00000 0.10932 115 3PZ 0.10391 0.00000 0.00000 0.00000 0.08596 116 4XX 0.00000 -0.00382 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00069 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00023 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.09400 0.03232 0.00091 0.00020 0.06095 123 2S 0.06082 -0.00709 0.00109 0.00040 0.06126 124 17 H 1S 0.01074 0.03613 0.01731 0.03919 0.00612 125 2S 0.00561 -0.01350 0.01263 0.04201 0.00420 116 117 118 119 120 116 4XX 0.00108 117 4YY 0.00002 0.00119 118 4ZZ -0.00019 -0.00023 0.00194 119 4XY 0.00000 0.00000 0.00000 0.00145 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00051 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00095 -0.00096 0.00757 0.00000 0.00010 123 2S -0.00234 -0.00253 0.00685 0.00000 0.00001 124 17 H 1S -0.00017 0.00210 -0.00079 0.00314 0.00050 125 2S 0.00011 0.00240 -0.00154 0.00067 0.00009 121 122 123 124 125 121 4YZ 0.00034 122 16 H 1S 0.00005 0.21242 123 2S 0.00002 0.11005 0.15349 124 17 H 1S 0.00089 -0.00043 -0.00686 0.21277 125 2S 0.00017 -0.00534 -0.01395 0.10273 0.14085 Gross orbital populations: 1 1 1 C 1S 1.99229 2 2S 0.73225 3 2PX 0.71008 4 2PY 0.74279 5 2PZ 0.48646 6 3S 0.40421 7 3PX 0.06485 8 3PY 0.12858 9 3PZ 0.24522 10 4XX 0.00863 11 4YY -0.00520 12 4ZZ -0.02127 13 4XY 0.03650 14 4XZ 0.01494 15 4YZ 0.00796 16 2 O 1S 1.99249 17 2S 0.91006 18 2PX 0.91382 19 2PY 1.14903 20 2PZ 0.80148 21 3S 1.03671 22 3PX 0.44426 23 3PY 0.68259 24 3PZ 0.52022 25 4XX -0.00010 26 4YY -0.01534 27 4ZZ -0.00634 28 4XY 0.00620 29 4XZ 0.00968 30 4YZ 0.00086 31 3 C 1S 1.99221 32 2S 0.68021 33 2PX 0.70883 34 2PY 0.70529 35 2PZ 0.70790 36 3S 0.61390 37 3PX 0.27885 38 3PY 0.30163 39 3PZ 0.32842 40 4XX -0.00281 41 4YY 0.00111 42 4ZZ 0.00781 43 4XY 0.01152 44 4XZ 0.00458 45 4YZ 0.00286 46 4 H 1S 0.52641 47 2S 0.31058 48 5 H 1S 0.52410 49 2S 0.32325 50 6 C 1S 1.99214 51 2S 0.67854 52 2PX 0.68123 53 2PY 0.70800 54 2PZ 0.71032 55 3S 0.60308 56 3PX 0.26308 57 3PY 0.28713 58 3PZ 0.32084 59 4XX -0.00351 60 4YY 0.00235 61 4ZZ 0.00756 62 4XY 0.01045 63 4XZ 0.00525 64 4YZ 0.00341 65 7 H 1S 0.52977 66 2S 0.32538 67 8 C 1S 1.99214 68 2S 0.67869 69 2PX 0.70632 70 2PY 0.68706 71 2PZ 0.71029 72 3S 0.59709 73 3PX 0.29870 74 3PY 0.24532 75 3PZ 0.32091 76 4XX 0.00401 77 4YY -0.00456 78 4ZZ 0.00758 79 4XY 0.00801 80 4XZ 0.00608 81 4YZ 0.00432 82 9 H 1S 0.53056 83 2S 0.32650 84 10 H 1S 0.53024 85 2S 0.33719 86 11 H 1S 0.53042 87 2S 0.32878 88 12 C 1S 1.99214 89 2S 0.67854 90 2PX 0.68123 91 2PY 0.70800 92 2PZ 0.71032 93 3S 0.60309 94 3PX 0.26308 95 3PY 0.28713 96 3PZ 0.32084 97 4XX -0.00351 98 4YY 0.00235 99 4ZZ 0.00756 100 4XY 0.01045 101 4XZ 0.00525 102 4YZ 0.00341 103 13 H 1S 0.53056 104 2S 0.32650 105 14 H 1S 0.52977 106 2S 0.32538 107 15 C 1S 1.99221 108 2S 0.68021 109 2PX 0.70883 110 2PY 0.70529 111 2PZ 0.70790 112 3S 0.61390 113 3PX 0.27885 114 3PY 0.30163 115 3PZ 0.32842 116 4XX -0.00281 117 4YY 0.00111 118 4ZZ 0.00781 119 4XY 0.01152 120 4XZ 0.00458 121 4YZ 0.00286 122 16 H 1S 0.52410 123 2S 0.32325 124 17 H 1S 0.52641 125 2S 0.31058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.465966 0.592831 0.326972 -0.023674 -0.028490 -0.022253 2 O 0.592831 7.994985 -0.079012 0.004893 0.001273 0.001368 3 C 0.326972 -0.079012 5.316816 0.344549 0.347192 0.332986 4 H -0.023674 0.004893 0.344549 0.559091 -0.026578 -0.025658 5 H -0.028490 0.001273 0.347192 -0.026578 0.586014 -0.036251 6 C -0.022253 0.001368 0.332986 -0.025658 -0.036251 5.022182 7 H -0.002754 0.000410 -0.042948 -0.003288 0.005762 0.376553 8 C -0.014833 0.000081 -0.043827 0.004029 -0.003092 0.378955 9 H 0.002980 -0.000068 -0.028355 -0.002354 -0.006458 0.368431 10 H -0.001556 -0.000008 -0.003313 -0.000026 0.004764 -0.042868 11 H 0.000328 0.000001 0.004508 -0.000141 -0.000038 -0.031480 12 C -0.022253 0.001368 -0.003045 -0.000149 -0.001496 -0.046820 13 H 0.002980 -0.000068 -0.000252 0.000015 -0.000012 0.004933 14 H -0.002754 0.000410 0.000376 -0.000043 0.000106 -0.005506 15 C 0.326972 -0.079012 -0.140502 0.006632 0.003554 -0.003045 16 H -0.028490 0.001273 0.003554 -0.000139 0.001229 -0.001496 17 H -0.023674 0.004893 0.006632 -0.000178 -0.000139 -0.000149 7 8 9 10 11 12 1 C -0.002754 -0.014833 0.002980 -0.001556 0.000328 -0.022253 2 O 0.000410 0.000081 -0.000068 -0.000008 0.000001 0.001368 3 C -0.042948 -0.043827 -0.028355 -0.003313 0.004508 -0.003045 4 H -0.003288 0.004029 -0.002354 -0.000026 -0.000141 -0.000149 5 H 0.005762 -0.003092 -0.006458 0.004764 -0.000038 -0.001496 6 C 0.376553 0.378955 0.368431 -0.042868 -0.031480 -0.046820 7 H 0.596360 -0.039860 -0.036767 0.005837 -0.003990 -0.005506 8 C -0.039860 5.002186 -0.030505 0.374219 0.368882 0.378955 9 H -0.036767 -0.030505 0.592033 -0.004028 -0.002335 0.004933 10 H 0.005837 0.374219 -0.004028 0.609840 -0.035799 -0.042868 11 H -0.003990 0.368882 -0.002335 -0.035799 0.592742 -0.031480 12 C -0.005506 0.378955 0.004933 -0.042868 -0.031480 5.022183 13 H -0.000010 -0.030505 -0.000181 -0.004028 -0.002335 0.368431 14 H 0.004910 -0.039860 -0.000010 0.005837 -0.003990 0.376553 15 C 0.000376 -0.043827 -0.000252 -0.003313 0.004508 0.332986 16 H 0.000106 -0.003092 -0.000012 0.004764 -0.000038 -0.036251 17 H -0.000043 0.004029 0.000015 -0.000026 -0.000141 -0.025658 13 14 15 16 17 1 C 0.002980 -0.002754 0.326972 -0.028490 -0.023674 2 O -0.000068 0.000410 -0.079012 0.001273 0.004893 3 C -0.000252 0.000376 -0.140502 0.003554 0.006632 4 H 0.000015 -0.000043 0.006632 -0.000139 -0.000178 5 H -0.000012 0.000106 0.003554 0.001229 -0.000139 6 C 0.004933 -0.005506 -0.003045 -0.001496 -0.000149 7 H -0.000010 0.004910 0.000376 0.000106 -0.000043 8 C -0.030505 -0.039860 -0.043827 -0.003092 0.004029 9 H -0.000181 -0.000010 -0.000252 -0.000012 0.000015 10 H -0.004028 0.005837 -0.003313 0.004764 -0.000026 11 H -0.002335 -0.003990 0.004508 -0.000038 -0.000141 12 C 0.368431 0.376553 0.332986 -0.036251 -0.025658 13 H 0.592033 -0.036767 -0.028355 -0.006458 -0.002354 14 H -0.036767 0.596360 -0.042948 0.005762 -0.003288 15 C -0.028355 -0.042948 5.316816 0.347192 0.344549 16 H -0.006458 0.005762 0.347192 0.586014 -0.026578 17 H -0.002354 -0.003288 0.344549 -0.026578 0.559091 Mulliken atomic charges: 1 1 C 0.451701 2 O -0.445618 3 C -0.342332 4 H 0.163019 5 H 0.152657 6 C -0.269884 7 H 0.144851 8 C -0.261935 9 H 0.142932 10 H 0.132571 11 H 0.140796 12 C -0.269884 13 H 0.142932 14 H 0.144851 15 C -0.342332 16 H 0.152657 17 H 0.163018 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.451701 2 O -0.445618 3 C -0.026656 4 H 0.000000 5 H 0.000000 6 C 0.017899 7 H 0.000000 8 C 0.011432 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.017899 13 H 0.000000 14 H 0.000000 15 C -0.026656 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.724096 2 O -0.640582 3 C -0.054851 4 H -0.024863 5 H -0.013911 6 C 0.146077 7 H -0.043996 8 C 0.105542 9 H -0.052755 10 H -0.050335 11 H -0.050122 12 C 0.146077 13 H -0.052755 14 H -0.043996 15 C -0.054851 16 H -0.013911 17 H -0.024863 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.724096 2 O -0.640582 3 C -0.093625 4 H 0.000000 5 H 0.000000 6 C 0.049326 7 H 0.000000 8 C 0.005085 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.049326 13 H 0.000000 14 H 0.000000 15 C -0.093625 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 750.3005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9418 Y= 0.0000 Z= 0.8894 Tot= 3.0734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9912 YY= -41.3252 ZZ= -41.9279 XY= 0.0000 XZ= -1.9504 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2432 YY= 3.4229 ZZ= 2.8202 XY= 0.0000 XZ= -1.9504 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7744 YYY= 0.0000 ZZZ= -0.4298 XYY= -3.3077 XXY= 0.0000 XXZ= 3.5074 XZZ= -2.5722 YZZ= 0.0000 YYZ= -0.0978 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -566.8567 YYYY= -348.5360 ZZZZ= -96.6698 XXXY= 0.0000 XXXZ= -9.2864 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.4267 ZZZY= 0.0000 XXYY= -142.6193 XXZZ= -103.4651 YYZZ= -76.4806 XXYZ= 0.0000 YYXZ= 2.5440 ZZXY= 0.0000 N-N= 3.084787295106D+02 E-N=-1.336745301120D+03 KE= 3.069313205785D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13200 29.02706 2 (A)--O -10.26822 15.88627 3 (A)--O -10.19450 15.88635 4 (A)--O -10.19450 15.88395 5 (A)--O -10.19132 15.88569 6 (A)--O -10.19050 15.88538 7 (A)--O -10.19049 15.88285 8 (A)--O -1.03076 2.64990 9 (A)--O -0.83074 1.34478 10 (A)--O -0.75452 1.39566 11 (A)--O -0.72507 1.52587 12 (A)--O -0.62710 1.37515 13 (A)--O -0.59175 1.37645 14 (A)--O -0.52964 1.26896 15 (A)--O -0.47516 1.19138 16 (A)--O -0.45850 1.08345 17 (A)--O -0.44739 1.41099 18 (A)--O -0.43566 1.21003 19 (A)--O -0.41523 1.34705 20 (A)--O -0.40072 1.72727 21 (A)--O -0.39058 1.15465 22 (A)--O -0.35783 1.15695 23 (A)--O -0.35741 1.48861 24 (A)--O -0.33193 1.21617 25 (A)--O -0.32857 1.39887 26 (A)--O -0.32404 1.56615 27 (A)--O -0.23440 2.23974 28 (A)--V -0.01196 1.84066 29 (A)--V 0.08738 0.97549 30 (A)--V 0.10845 0.91083 31 (A)--V 0.12533 0.96246 32 (A)--V 0.14101 1.03107 33 (A)--V 0.15562 1.07358 34 (A)--V 0.15804 1.02524 35 (A)--V 0.16535 0.99262 36 (A)--V 0.16570 1.10759 37 (A)--V 0.17366 1.29738 38 (A)--V 0.18254 1.11271 39 (A)--V 0.20850 1.48003 40 (A)--V 0.22722 1.42493 41 (A)--V 0.23160 1.85838 42 (A)--V 0.26149 1.58123 43 (A)--V 0.26751 1.49848 44 (A)--V 0.32000 1.81193 45 (A)--V 0.35158 1.72716 46 (A)--V 0.51049 1.92530 47 (A)--V 0.51792 1.70073 48 (A)--V 0.53102 1.85904 49 (A)--V 0.54300 1.85205 50 (A)--V 0.55718 1.89215 51 (A)--V 0.58710 1.99963 52 (A)--V 0.59565 2.19264 53 (A)--V 0.63046 2.69864 54 (A)--V 0.64207 2.49790 55 (A)--V 0.65641 2.55747 56 (A)--V 0.69484 3.24370 57 (A)--V 0.71051 2.55837 58 (A)--V 0.73871 2.17906 59 (A)--V 0.75151 2.47883 60 (A)--V 0.76152 2.59797 61 (A)--V 0.81490 2.39847 62 (A)--V 0.82024 2.59192 63 (A)--V 0.84939 2.63727 64 (A)--V 0.85782 2.60553 65 (A)--V 0.87405 2.68209 66 (A)--V 0.88318 2.51589 67 (A)--V 0.88559 2.34282 68 (A)--V 0.92651 2.66029 69 (A)--V 0.93305 2.56934 70 (A)--V 0.94102 2.52973 71 (A)--V 0.94459 2.66777 72 (A)--V 0.96085 2.65711 73 (A)--V 0.98971 2.77694 74 (A)--V 1.04686 2.13170 75 (A)--V 1.09476 2.42924 76 (A)--V 1.10634 3.06304 77 (A)--V 1.16986 2.45782 78 (A)--V 1.19387 2.30002 79 (A)--V 1.35746 2.56419 80 (A)--V 1.37158 2.35741 81 (A)--V 1.39393 2.48834 82 (A)--V 1.49097 2.72404 83 (A)--V 1.50661 2.79090 84 (A)--V 1.55281 2.67031 85 (A)--V 1.64933 2.82104 86 (A)--V 1.68432 3.00365 87 (A)--V 1.69990 2.88769 88 (A)--V 1.75269 2.90341 89 (A)--V 1.77988 3.00265 90 (A)--V 1.81263 3.01867 91 (A)--V 1.81818 3.28033 92 (A)--V 1.83902 3.17983 93 (A)--V 1.88015 3.26377 94 (A)--V 1.93468 3.10454 95 (A)--V 1.93545 3.17233 96 (A)--V 1.96076 3.33755 97 (A)--V 1.99376 3.37473 98 (A)--V 2.02516 3.39716 99 (A)--V 2.04361 3.33895 100 (A)--V 2.06631 3.50985 101 (A)--V 2.14142 3.53182 102 (A)--V 2.15383 3.45760 103 (A)--V 2.25205 3.65102 104 (A)--V 2.30410 3.69296 105 (A)--V 2.31275 3.65364 106 (A)--V 2.35579 3.79728 107 (A)--V 2.37364 3.76020 108 (A)--V 2.38634 3.74976 109 (A)--V 2.43764 3.84509 110 (A)--V 2.48013 4.16128 111 (A)--V 2.57873 4.01617 112 (A)--V 2.60768 4.16794 113 (A)--V 2.62661 4.03775 114 (A)--V 2.68336 4.26489 115 (A)--V 2.72072 4.30879 116 (A)--V 2.75767 4.47591 117 (A)--V 2.97992 5.12547 118 (A)--V 3.01178 4.52682 119 (A)--V 3.99167 10.43376 120 (A)--V 4.11202 10.28289 121 (A)--V 4.25146 10.55802 122 (A)--V 4.25209 10.38780 123 (A)--V 4.51194 10.51694 124 (A)--V 4.54088 10.66277 125 (A)--V 4.58179 10.52953 Total kinetic energy from orbitals= 3.069313205785D+02 Exact polarizability: 68.895 0.000 63.487 2.183 0.000 53.087 Approx polarizability: 97.944 0.000 82.058 7.720 0.000 81.544 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000056 0.000011160 -0.000088245 2 8 -0.000000130 0.000008146 0.000053196 3 6 0.000005214 -0.000019900 0.000030921 4 1 -0.000005817 0.000003211 -0.000003744 5 1 0.000000198 0.000007390 0.000002203 6 6 -0.000008283 0.000017578 -0.000026609 7 1 0.000003163 -0.000004628 0.000002516 8 6 0.000000262 -0.000009918 0.000010429 9 1 -0.000005879 -0.000004003 0.000005130 10 1 0.000000050 -0.000002264 -0.000001345 11 1 0.000000101 -0.000006889 0.000005298 12 6 0.000007437 0.000017802 -0.000026546 13 1 0.000006114 -0.000003781 0.000005149 14 1 -0.000002991 -0.000004731 0.000002510 15 6 -0.000004568 -0.000020001 0.000030536 16 1 -0.000000484 0.000007368 0.000002268 17 1 0.000005669 0.000003459 -0.000003666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088245 RMS 0.000017964 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000011( 18) -0.000088( 35) 2 O 0.000000( 2) 0.000008( 19) 0.000053( 36) 3 C 0.000005( 3) -0.000020( 20) 0.000031( 37) 4 H -0.000006( 4) 0.000003( 21) -0.000004( 38) 5 H 0.000000( 5) 0.000007( 22) 0.000002( 39) 6 C -0.000008( 6) 0.000018( 23) -0.000027( 40) 7 H 0.000003( 7) -0.000005( 24) 0.000003( 41) 8 C 0.000000( 8) -0.000010( 25) 0.000010( 42) 9 H -0.000006( 9) -0.000004( 26) 0.000005( 43) 10 H 0.000000( 10) -0.000002( 27) -0.000001( 44) 11 H 0.000000( 11) -0.000007( 28) 0.000005( 45) 12 C 0.000007( 12) 0.000018( 29) -0.000027( 46) 13 H 0.000006( 13) -0.000004( 30) 0.000005( 47) 14 H -0.000003( 14) -0.000005( 31) 0.000003( 48) 15 C -0.000005( 15) -0.000020( 32) 0.000031( 49) 16 H 0.000000( 16) 0.000007( 33) 0.000002( 50) 17 H 0.000006( 17) 0.000003( 34) -0.000004( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000088245 RMS 0.000017964 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. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4787295106 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 The nuclear repulsion energy is now 308.4787295106 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) = -309.889190378 A.U. after 9 cycles Convg = 0.5943D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 61.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12914 -10.26582 -10.19708 -10.19707 -10.19570 Alpha occ. eigenvalues -- -10.18986 -10.18985 -1.02767 -0.83239 -0.75533 Alpha occ. eigenvalues -- -0.72621 -0.62804 -0.59414 -0.52966 -0.47647 Alpha occ. eigenvalues -- -0.45854 -0.44804 -0.43576 -0.41576 -0.40021 Alpha occ. eigenvalues -- -0.39155 -0.35891 -0.35768 -0.33379 -0.33005 Alpha occ. eigenvalues -- -0.32447 -0.23186 Alpha virt. eigenvalues -- -0.01004 0.08452 0.10675 0.12346 0.13907 Alpha virt. eigenvalues -- 0.15161 0.15718 0.16225 0.16543 0.17305 Alpha virt. eigenvalues -- 0.18012 0.20652 0.22616 0.23084 0.26019 Alpha virt. eigenvalues -- 0.26481 0.32082 0.35349 0.50883 0.51531 Alpha virt. eigenvalues -- 0.52988 0.54212 0.55546 0.58587 0.59616 Alpha virt. eigenvalues -- 0.62851 0.64139 0.65523 0.69684 0.70886 Alpha virt. eigenvalues -- 0.73832 0.75145 0.76164 0.81434 0.81984 Alpha virt. eigenvalues -- 0.84827 0.85583 0.87138 0.88448 0.88710 Alpha virt. eigenvalues -- 0.92399 0.93152 0.94026 0.94094 0.96077 Alpha virt. eigenvalues -- 0.98991 1.04574 1.09459 1.11072 1.17009 Alpha virt. eigenvalues -- 1.19263 1.35655 1.37207 1.39320 1.49008 Alpha virt. eigenvalues -- 1.50743 1.55194 1.64887 1.68361 1.69874 Alpha virt. eigenvalues -- 1.75345 1.78175 1.81312 1.81748 1.83926 Alpha virt. eigenvalues -- 1.87950 1.93344 1.93735 1.96001 1.99177 Alpha virt. eigenvalues -- 2.02571 2.04278 2.06550 2.14017 2.15351 Alpha virt. eigenvalues -- 2.25116 2.30302 2.31254 2.35309 2.37079 Alpha virt. eigenvalues -- 2.38536 2.43833 2.48084 2.57770 2.60672 Alpha virt. eigenvalues -- 2.62780 2.68277 2.71790 2.75867 2.98400 Alpha virt. eigenvalues -- 3.01391 3.99509 4.11093 4.25081 4.25099 Alpha virt. eigenvalues -- 4.50898 4.54006 4.58276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.466464 0.594363 0.324278 -0.022872 -0.028445 -0.021957 2 O 0.594363 7.983667 -0.078784 0.004919 0.001223 0.001379 3 C 0.324278 -0.078784 5.319696 0.345450 0.347525 0.332741 4 H -0.022872 0.004919 0.345450 0.551648 -0.026020 -0.025640 5 H -0.028445 0.001223 0.347525 -0.026020 0.585779 -0.036856 6 C -0.021957 0.001379 0.332741 -0.025640 -0.036856 5.023604 7 H -0.002659 0.000416 -0.042479 -0.003244 0.005751 0.376525 8 C -0.014677 0.000080 -0.043878 0.004012 -0.003222 0.378863 9 H 0.002948 -0.000069 -0.028291 -0.002384 -0.006469 0.367032 10 H -0.001559 -0.000007 -0.003208 -0.000027 0.004772 -0.042742 11 H 0.000317 0.000001 0.004549 -0.000142 -0.000039 -0.031939 12 C -0.021957 0.001379 -0.002748 -0.000143 -0.001510 -0.046879 13 H 0.002948 -0.000069 -0.000278 0.000015 -0.000010 0.004971 14 H -0.002659 0.000416 0.000421 -0.000043 0.000104 -0.005498 15 C 0.324278 -0.078784 -0.142821 0.006598 0.003779 -0.002748 16 H -0.028445 0.001223 0.003779 -0.000136 0.001221 -0.001510 17 H -0.022872 0.004919 0.006598 -0.000174 -0.000136 -0.000143 7 8 9 10 11 12 1 C -0.002659 -0.014677 0.002948 -0.001559 0.000317 -0.021957 2 O 0.000416 0.000080 -0.000069 -0.000007 0.000001 0.001379 3 C -0.042479 -0.043878 -0.028291 -0.003208 0.004549 -0.002748 4 H -0.003244 0.004012 -0.002384 -0.000027 -0.000142 -0.000143 5 H 0.005751 -0.003222 -0.006469 0.004772 -0.000039 -0.001510 6 C 0.376525 0.378863 0.367032 -0.042742 -0.031939 -0.046879 7 H 0.596502 -0.040101 -0.037295 0.005882 -0.004045 -0.005498 8 C -0.040101 5.006057 -0.031087 0.373183 0.366376 0.378863 9 H -0.037295 -0.031087 0.599897 -0.004082 -0.002345 0.004971 10 H 0.005882 0.373183 -0.004082 0.614525 -0.037069 -0.042742 11 H -0.004045 0.366376 -0.002345 -0.037069 0.607129 -0.031939 12 C -0.005498 0.378863 0.004971 -0.042742 -0.031939 5.023605 13 H -0.000007 -0.031087 -0.000186 -0.004082 -0.002345 0.367032 14 H 0.004868 -0.040102 -0.000007 0.005882 -0.004045 0.376525 15 C 0.000421 -0.043878 -0.000278 -0.003208 0.004549 0.332741 16 H 0.000104 -0.003222 -0.000010 0.004772 -0.000039 -0.036856 17 H -0.000043 0.004012 0.000015 -0.000027 -0.000142 -0.025640 13 14 15 16 17 1 C 0.002948 -0.002659 0.324278 -0.028445 -0.022872 2 O -0.000069 0.000416 -0.078784 0.001223 0.004919 3 C -0.000278 0.000421 -0.142821 0.003779 0.006598 4 H 0.000015 -0.000043 0.006598 -0.000136 -0.000174 5 H -0.000010 0.000104 0.003779 0.001221 -0.000136 6 C 0.004971 -0.005498 -0.002748 -0.001510 -0.000143 7 H -0.000007 0.004868 0.000421 0.000104 -0.000043 8 C -0.031087 -0.040102 -0.043878 -0.003222 0.004012 9 H -0.000186 -0.000007 -0.000278 -0.000010 0.000015 10 H -0.004082 0.005882 -0.003208 0.004772 -0.000027 11 H -0.002345 -0.004045 0.004549 -0.000039 -0.000142 12 C 0.367032 0.376525 0.332741 -0.036856 -0.025640 13 H 0.599897 -0.037295 -0.028291 -0.006469 -0.002384 14 H -0.037295 0.596502 -0.042479 0.005751 -0.003244 15 C -0.028291 -0.042479 5.319696 0.347525 0.345450 16 H -0.006469 0.005751 0.347525 0.585779 -0.026020 17 H -0.002384 -0.003244 0.345450 -0.026020 0.551648 Mulliken atomic charges: 1 1 C 0.452506 2 O -0.436270 3 C -0.342550 4 H 0.168184 5 H 0.152551 6 C -0.269204 7 H 0.144902 8 C -0.260193 9 H 0.137641 10 H 0.129739 11 H 0.131168 12 C -0.269204 13 H 0.137641 14 H 0.144902 15 C -0.342550 16 H 0.152551 17 H 0.168184 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.452506 2 O -0.436270 3 C -0.021815 4 H 0.000000 5 H 0.000000 6 C 0.013340 7 H 0.000000 8 C 0.000714 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.013340 13 H 0.000000 14 H 0.000000 15 C -0.021815 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.720053 2 O -0.627379 3 C -0.054595 4 H -0.020239 5 H -0.014270 6 C 0.146339 7 H -0.044336 8 C 0.109701 9 H -0.057731 10 H -0.053275 11 H -0.059433 12 C 0.146338 13 H -0.057731 14 H -0.044336 15 C -0.054596 16 H -0.014270 17 H -0.020239 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.720053 2 O -0.627379 3 C -0.089105 4 H 0.000000 5 H 0.000000 6 C 0.044271 7 H 0.000000 8 C -0.003007 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.044271 13 H 0.000000 14 H 0.000000 15 C -0.089105 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 750.4090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6107 Y= 0.0000 Z= 0.8790 Tot= 2.7547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0949 YY= -41.3468 ZZ= -41.9486 XY= 0.0000 XZ= -1.9129 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2981 YY= 3.4500 ZZ= 2.8482 XY= 0.0000 XZ= -1.9129 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.4760 YYY= 0.0000 ZZZ= -0.4529 XYY= -3.9626 XXY= 0.0000 XXZ= 3.5047 XZZ= -2.8089 YZZ= 0.0000 YYZ= -0.1238 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -568.3198 YYYY= -348.6992 ZZZZ= -96.7529 XXXY= 0.0000 XXXZ= -8.8025 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.4310 ZZZY= 0.0000 XXYY= -143.0194 XXZZ= -103.6333 YYZZ= -76.5033 XXYZ= 0.0000 YYXZ= 2.5427 ZZXY= 0.0000 N-N= 3.084787295106D+02 E-N=-1.336715456945D+03 KE= 3.069299487134D+02 Exact polarizability: 68.980 0.000 63.483 2.175 0.000 53.117 Approx polarizability: 98.113 0.000 82.037 7.752 0.000 81.600 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001862518 0.000000152 -0.000827262 2 8 0.001845577 0.000000026 0.000543957 3 6 0.000144886 0.000300317 0.000104668 4 1 0.000090524 -0.000110326 0.000021286 5 1 -0.000065625 0.000059085 -0.000024170 6 6 -0.000332410 -0.000008809 0.000077524 7 1 0.000005313 -0.000040021 -0.000018600 8 6 -0.000163350 0.000000075 -0.000078235 9 1 0.000115071 0.000153702 0.000038151 10 1 -0.000074792 0.000000007 0.000127861 11 1 0.000339392 -0.000000028 -0.000164045 12 6 -0.000332489 0.000008629 0.000077576 13 1 0.000115052 -0.000153613 0.000038150 14 1 0.000005322 0.000040016 -0.000018611 15 6 0.000145281 -0.000300423 0.000104695 16 1 -0.000065690 -0.000059092 -0.000024179 17 1 0.000090457 0.000110304 0.000021234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862518 RMS 0.000412284 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. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4787295106 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 The nuclear repulsion energy is now 308.4787295106 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) = -309.893564667 A.U. after 9 cycles Convg = 0.5607D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 61.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13488 -10.27061 -10.19196 -10.19195 -10.19116 Alpha occ. eigenvalues -- -10.19115 -10.18695 -1.03387 -0.82919 -0.75377 Alpha occ. eigenvalues -- -0.72391 -0.62616 -0.58941 -0.52969 -0.47416 Alpha occ. eigenvalues -- -0.45858 -0.44689 -0.43551 -0.41475 -0.40099 Alpha occ. eigenvalues -- -0.38964 -0.35760 -0.35672 -0.32983 -0.32700 Alpha occ. eigenvalues -- -0.32319 -0.23691 Alpha virt. eigenvalues -- -0.01392 0.08979 0.10995 0.12692 0.14310 Alpha virt. eigenvalues -- 0.15773 0.16015 0.16479 0.16984 0.17458 Alpha virt. eigenvalues -- 0.18524 0.21058 0.22833 0.23245 0.26289 Alpha virt. eigenvalues -- 0.27023 0.31919 0.34972 0.51205 0.52043 Alpha virt. eigenvalues -- 0.53204 0.54379 0.55886 0.58843 0.59515 Alpha virt. eigenvalues -- 0.63230 0.64276 0.65762 0.69291 0.71206 Alpha virt. eigenvalues -- 0.73898 0.75173 0.76148 0.81538 0.82047 Alpha virt. eigenvalues -- 0.85045 0.85950 0.87673 0.87951 0.88681 Alpha virt. eigenvalues -- 0.92846 0.93426 0.94229 0.94824 0.96126 Alpha virt. eigenvalues -- 0.98969 1.04798 1.09505 1.10195 1.16970 Alpha virt. eigenvalues -- 1.19511 1.35833 1.37109 1.39465 1.49178 Alpha virt. eigenvalues -- 1.50579 1.55368 1.64977 1.68496 1.70109 Alpha virt. eigenvalues -- 1.75187 1.77803 1.81201 1.81888 1.83886 Alpha virt. eigenvalues -- 1.88077 1.93360 1.93587 1.96156 1.99564 Alpha virt. eigenvalues -- 2.02465 2.04445 2.06718 2.14267 2.15415 Alpha virt. eigenvalues -- 2.25291 2.30514 2.31294 2.35848 2.37651 Alpha virt. eigenvalues -- 2.38733 2.43698 2.47941 2.57953 2.60864 Alpha virt. eigenvalues -- 2.62559 2.68400 2.72354 2.75668 2.97584 Alpha virt. eigenvalues -- 3.00966 3.98822 4.11303 4.25216 4.25316 Alpha virt. eigenvalues -- 4.51483 4.54170 4.58087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.465811 0.591145 0.329607 -0.024489 -0.028535 -0.022546 2 O 0.591145 8.006425 -0.079232 0.004863 0.001324 0.001357 3 C 0.329607 -0.079232 5.314347 0.343572 0.346844 0.332969 4 H -0.024489 0.004863 0.343572 0.566649 -0.027145 -0.025666 5 H -0.028535 0.001324 0.346844 -0.027145 0.586263 -0.035647 6 C -0.022546 0.001357 0.332969 -0.025666 -0.035647 5.021204 7 H -0.002850 0.000404 -0.043416 -0.003333 0.005774 0.376569 8 C -0.014997 0.000081 -0.043771 0.004047 -0.002964 0.378955 9 H 0.003011 -0.000067 -0.028408 -0.002325 -0.006447 0.369740 10 H -0.001556 -0.000008 -0.003412 -0.000025 0.004759 -0.042998 11 H 0.000338 0.000001 0.004465 -0.000141 -0.000037 -0.031019 12 C -0.022546 0.001357 -0.003345 -0.000155 -0.001484 -0.046758 13 H 0.003011 -0.000067 -0.000227 0.000015 -0.000013 0.004896 14 H -0.002850 0.000404 0.000333 -0.000043 0.000109 -0.005517 15 C 0.329607 -0.079232 -0.138224 0.006667 0.003328 -0.003345 16 H -0.028535 0.001324 0.003328 -0.000142 0.001238 -0.001484 17 H -0.024489 0.004863 0.006667 -0.000181 -0.000142 -0.000155 7 8 9 10 11 12 1 C -0.002850 -0.014997 0.003011 -0.001556 0.000338 -0.022546 2 O 0.000404 0.000081 -0.000067 -0.000008 0.000001 0.001357 3 C -0.043416 -0.043771 -0.028408 -0.003412 0.004465 -0.003345 4 H -0.003333 0.004047 -0.002325 -0.000025 -0.000141 -0.000155 5 H 0.005774 -0.002964 -0.006447 0.004759 -0.000037 -0.001484 6 C 0.376569 0.378955 0.369740 -0.042998 -0.031019 -0.046758 7 H 0.596217 -0.039618 -0.036248 0.005794 -0.003934 -0.005517 8 C -0.039618 4.998752 -0.029931 0.375232 0.371123 0.378955 9 H -0.036248 -0.029931 0.584286 -0.003976 -0.002324 0.004896 10 H 0.005794 0.375232 -0.003976 0.605186 -0.034550 -0.042998 11 H -0.003934 0.371123 -0.002324 -0.034550 0.578729 -0.031019 12 C -0.005517 0.378955 0.004896 -0.042998 -0.031019 5.021204 13 H -0.000013 -0.029931 -0.000176 -0.003976 -0.002324 0.369740 14 H 0.004953 -0.039618 -0.000013 0.005794 -0.003934 0.376569 15 C 0.000333 -0.043771 -0.000227 -0.003412 0.004465 0.332969 16 H 0.000109 -0.002964 -0.000013 0.004759 -0.000037 -0.035647 17 H -0.000043 0.004047 0.000015 -0.000025 -0.000141 -0.025666 13 14 15 16 17 1 C 0.003011 -0.002850 0.329607 -0.028535 -0.024489 2 O -0.000067 0.000404 -0.079232 0.001324 0.004863 3 C -0.000227 0.000333 -0.138224 0.003328 0.006667 4 H 0.000015 -0.000043 0.006667 -0.000142 -0.000181 5 H -0.000013 0.000109 0.003328 0.001238 -0.000142 6 C 0.004896 -0.005517 -0.003345 -0.001484 -0.000155 7 H -0.000013 0.004953 0.000333 0.000109 -0.000043 8 C -0.029931 -0.039618 -0.043771 -0.002964 0.004047 9 H -0.000176 -0.000013 -0.000227 -0.000013 0.000015 10 H -0.003976 0.005794 -0.003412 0.004759 -0.000025 11 H -0.002324 -0.003934 0.004465 -0.000037 -0.000141 12 C 0.369740 0.376569 0.332969 -0.035647 -0.025666 13 H 0.584286 -0.036248 -0.028408 -0.006447 -0.002325 14 H -0.036248 0.596217 -0.043417 0.005774 -0.003333 15 C -0.028408 -0.043417 5.314347 0.346844 0.343572 16 H -0.006447 0.005774 0.346844 0.586263 -0.027145 17 H -0.002325 -0.003333 0.343572 -0.027145 0.566649 Mulliken atomic charges: 1 1 C 0.450863 2 O -0.454942 3 C -0.342099 4 H 0.157831 5 H 0.152776 6 C -0.270555 7 H 0.144818 8 C -0.263627 9 H 0.148207 10 H 0.135411 11 H 0.150336 12 C -0.270555 13 H 0.148207 14 H 0.144818 15 C -0.342098 16 H 0.152776 17 H 0.157831 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.450863 2 O -0.454942 3 C -0.031491 4 H 0.000000 5 H 0.000000 6 C 0.022471 7 H 0.000000 8 C 0.022120 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.022471 13 H 0.000000 14 H 0.000000 15 C -0.031491 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.728131 2 O -0.653692 3 C -0.055187 4 H -0.029495 5 H -0.013523 6 C 0.145807 7 H -0.043629 8 C 0.101459 9 H -0.047783 10 H -0.047391 11 H -0.040889 12 C 0.145807 13 H -0.047783 14 H -0.043629 15 C -0.055187 16 H -0.013523 17 H -0.029495 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.728131 2 O -0.653692 3 C -0.098204 4 H 0.000000 5 H 0.000000 6 C 0.054395 7 H 0.000000 8 C 0.013180 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.054395 13 H 0.000000 14 H 0.000000 15 C -0.098205 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 750.1950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2726 Y= 0.0000 Z= 0.9000 Tot= 3.3941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8905 YY= -41.3045 ZZ= -41.9075 XY= 0.0000 XZ= -1.9876 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1896 YY= 3.3963 ZZ= 2.7934 XY= 0.0000 XZ= -1.9876 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0635 YYY= 0.0000 ZZZ= -0.4068 XYY= -2.6536 XXY= 0.0000 XXZ= 3.5115 XZZ= -2.3360 YZZ= 0.0000 YYZ= -0.0719 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -565.4373 YYYY= -348.3867 ZZZZ= -96.5874 XXXY= 0.0000 XXXZ= -9.7646 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.4227 ZZZY= 0.0000 XXYY= -142.2270 XXZZ= -103.3005 YYZZ= -76.4585 XXYZ= 0.0000 YYXZ= 2.5446 ZZXY= 0.0000 N-N= 3.084787295106D+02 E-N=-1.336774829588D+03 KE= 3.069326872772D+02 Exact polarizability: 68.823 0.000 63.494 2.192 0.000 53.054 Approx polarizability: 97.804 0.000 82.089 7.684 0.000 81.491 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002060075 0.000000151 0.000863215 2 8 -0.001991542 0.000000026 -0.000601797 3 6 -0.000225888 -0.000297617 -0.000075570 4 1 -0.000092632 0.000105073 -0.000028252 5 1 0.000069668 -0.000057961 0.000010382 6 6 0.000403916 -0.000010647 -0.000106007 7 1 -0.000014669 0.000045883 0.000024928 8 6 0.000115576 0.000000075 0.000102690 9 1 -0.000115530 -0.000159027 -0.000030591 10 1 0.000083546 0.000000007 -0.000119242 11 1 -0.000317559 -0.000000029 0.000165349 12 6 0.000403836 0.000010468 -0.000105956 13 1 -0.000115548 0.000159115 -0.000030591 14 1 -0.000014659 -0.000045887 0.000024915 15 6 -0.000225497 0.000297512 -0.000075540 16 1 0.000069604 0.000057954 0.000010370 17 1 -0.000092699 -0.000105096 -0.000028302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060075 RMS 0.000448802 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. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4787295106 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 The nuclear repulsion energy is now 308.4787294947 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) = -309.891367865 A.U. after 9 cycles Convg = 0.1381D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 61.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13201 -10.26822 -10.19741 -10.19338 -10.19165 Alpha occ. eigenvalues -- -10.19130 -10.18764 -1.03077 -0.83082 -0.75450 Alpha occ. eigenvalues -- -0.72510 -0.62715 -0.59171 -0.52969 -0.47527 Alpha occ. eigenvalues -- -0.45857 -0.44736 -0.43573 -0.41519 -0.40077 Alpha occ. eigenvalues -- -0.39055 -0.35804 -0.35732 -0.33190 -0.32840 Alpha occ. eigenvalues -- -0.32395 -0.23440 Alpha virt. eigenvalues -- -0.01198 0.08696 0.10826 0.12548 0.14061 Alpha virt. eigenvalues -- 0.15541 0.15728 0.16436 0.16709 0.17404 Alpha virt. eigenvalues -- 0.18313 0.20858 0.22731 0.23164 0.26124 Alpha virt. eigenvalues -- 0.26781 0.32005 0.35158 0.51045 0.51778 Alpha virt. eigenvalues -- 0.53103 0.54291 0.55720 0.58706 0.59573 Alpha virt. eigenvalues -- 0.63029 0.64226 0.65643 0.69480 0.71057 Alpha virt. eigenvalues -- 0.73873 0.75133 0.76172 0.81478 0.82012 Alpha virt. eigenvalues -- 0.84927 0.85791 0.87363 0.88320 0.88603 Alpha virt. eigenvalues -- 0.92630 0.93224 0.94120 0.94487 0.96159 Alpha virt. eigenvalues -- 0.98973 1.04684 1.09476 1.10634 1.16985 Alpha virt. eigenvalues -- 1.19390 1.35744 1.37157 1.39393 1.49095 Alpha virt. eigenvalues -- 1.50661 1.55282 1.64931 1.68431 1.69988 Alpha virt. eigenvalues -- 1.75268 1.77986 1.81259 1.81820 1.83902 Alpha virt. eigenvalues -- 1.88014 1.93466 1.93542 1.96077 1.99376 Alpha virt. eigenvalues -- 2.02519 2.04358 2.06634 2.14141 2.15383 Alpha virt. eigenvalues -- 2.25203 2.30403 2.31276 2.35580 2.37349 Alpha virt. eigenvalues -- 2.38651 2.43764 2.48014 2.57872 2.60764 Alpha virt. eigenvalues -- 2.62665 2.68330 2.72078 2.75767 2.97991 Alpha virt. eigenvalues -- 3.01178 3.99166 4.11197 4.25144 4.25212 Alpha virt. eigenvalues -- 4.51191 4.54081 4.58188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.466207 0.592823 0.323095 -0.023276 -0.028037 -0.022159 2 O 0.592823 7.994988 -0.079359 0.005207 0.001269 0.001354 3 C 0.323095 -0.079359 5.324471 0.341431 0.346474 0.332728 4 H -0.023276 0.005207 0.341431 0.570768 -0.027365 -0.025975 5 H -0.028037 0.001269 0.346474 -0.027365 0.589044 -0.036222 6 C -0.022159 0.001354 0.332728 -0.025975 -0.036222 5.025338 7 H -0.002736 0.000416 -0.043051 -0.003318 0.005816 0.376017 8 C -0.014837 0.000081 -0.043816 0.004054 -0.003045 0.378813 9 H 0.002986 -0.000069 -0.028856 -0.002399 -0.006563 0.366049 10 H -0.001556 -0.000008 -0.003393 -0.000026 0.004766 -0.043339 11 H 0.000328 0.000001 0.004530 -0.000144 -0.000039 -0.031856 12 C -0.022337 0.001381 -0.002980 -0.000165 -0.001494 -0.046818 13 H 0.002974 -0.000067 -0.000247 0.000015 -0.000012 0.004899 14 H -0.002772 0.000404 0.000394 -0.000043 0.000106 -0.005679 15 C 0.330574 -0.078684 -0.140494 0.006696 0.003596 -0.003117 16 H -0.028936 0.001278 0.003515 -0.000141 0.001229 -0.001499 17 H -0.024035 0.004590 0.006569 -0.000178 -0.000137 -0.000134 7 8 9 10 11 12 1 C -0.002736 -0.014837 0.002986 -0.001556 0.000328 -0.022337 2 O 0.000416 0.000081 -0.000069 -0.000008 0.000001 0.001381 3 C -0.043051 -0.043816 -0.028856 -0.003393 0.004530 -0.002980 4 H -0.003318 0.004054 -0.002399 -0.000026 -0.000144 -0.000165 5 H 0.005816 -0.003045 -0.006563 0.004766 -0.000039 -0.001494 6 C 0.376017 0.378813 0.366049 -0.043339 -0.031856 -0.046818 7 H 0.599023 -0.039499 -0.037831 0.005865 -0.004020 -0.005328 8 C -0.039499 5.002412 -0.030684 0.374209 0.368876 0.378878 9 H -0.037831 -0.030684 0.604913 -0.004060 -0.002330 0.004966 10 H 0.005865 0.374209 -0.004060 0.609843 -0.035801 -0.042396 11 H -0.004020 0.368876 -0.002330 -0.035801 0.592742 -0.031103 12 C -0.005328 0.378878 0.004966 -0.042396 -0.031103 5.019461 13 H -0.000010 -0.030315 -0.000181 -0.003995 -0.002339 0.370594 14 H 0.004912 -0.040221 -0.000009 0.005811 -0.003961 0.377078 15 C 0.000357 -0.043832 -0.000257 -0.003236 0.004487 0.333206 16 H 0.000106 -0.003139 -0.000012 0.004764 -0.000037 -0.036278 17 H -0.000043 0.004004 0.000015 -0.000027 -0.000139 -0.025338 13 14 15 16 17 1 C 0.002974 -0.002772 0.330574 -0.028936 -0.024035 2 O -0.000067 0.000404 -0.078684 0.001278 0.004590 3 C -0.000247 0.000394 -0.140494 0.003515 0.006569 4 H 0.000015 -0.000043 0.006696 -0.000141 -0.000178 5 H -0.000012 0.000106 0.003596 0.001229 -0.000137 6 C 0.004899 -0.005679 -0.003117 -0.001499 -0.000134 7 H -0.000010 0.004912 0.000357 0.000106 -0.000043 8 C -0.030315 -0.040221 -0.043832 -0.003139 0.004004 9 H -0.000181 -0.000009 -0.000257 -0.000012 0.000015 10 H -0.003995 0.005811 -0.003236 0.004764 -0.000027 11 H -0.002339 -0.003961 0.004487 -0.000037 -0.000139 12 C 0.370594 0.377078 0.333206 -0.036278 -0.025338 13 H 0.579456 -0.035721 -0.027859 -0.006354 -0.002312 14 H -0.035721 0.593706 -0.042850 0.005708 -0.003258 15 C -0.027859 -0.042850 5.309710 0.347888 0.347414 16 H -0.006354 0.005708 0.347888 0.582991 -0.025799 17 H -0.002312 -0.003258 0.347414 -0.025799 0.547700 Mulliken atomic charges: 1 1 C 0.451695 2 O -0.445605 3 C -0.341012 4 H 0.154857 5 H 0.150613 6 C -0.268399 7 H 0.143323 8 C -0.261938 9 H 0.134321 10 H 0.132580 11 H 0.140805 12 C -0.271329 13 H 0.151474 14 H 0.146394 15 C -0.343600 16 H 0.154716 17 H 0.171105 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.451695 2 O -0.445605 3 C -0.035542 4 H 0.000000 5 H 0.000000 6 C 0.009245 7 H 0.000000 8 C 0.011446 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.026539 13 H 0.000000 14 H 0.000000 15 C -0.017779 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.724061 2 O -0.640520 3 C -0.052257 4 H -0.032009 5 H -0.016339 6 C 0.148722 7 H -0.045814 8 C 0.105532 9 H -0.060898 10 H -0.050328 11 H -0.050105 12 C 0.143461 13 H -0.044669 14 H -0.042154 15 C -0.057460 16 H -0.011450 17 H -0.017774 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.724061 2 O -0.640520 3 C -0.100605 4 H 0.000000 5 H 0.000000 6 C 0.042011 7 H 0.000000 8 C 0.005099 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056637 13 H 0.000000 14 H 0.000000 15 C -0.086684 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 750.3024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9419 Y= -0.3049 Z= 0.8895 Tot= 3.0885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9916 YY= -41.3275 ZZ= -41.9279 XY= -0.0892 XZ= -1.9505 YZ= -0.0136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2426 YY= 3.4215 ZZ= 2.8211 XY= -0.0892 XZ= -1.9505 YZ= -0.0136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7738 YYY= -1.9017 ZZZ= -0.4298 XYY= -3.3084 XXY= -0.6978 XXZ= 3.5072 XZZ= -2.5722 YZZ= -0.2360 YYZ= -0.0978 XYZ= 0.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -566.8577 YYYY= -348.5639 ZZZZ= -96.6698 XXXY= -0.5253 XXXZ= -9.2865 YYYX= -0.6127 YYYZ= -0.0632 ZZZX= 2.4265 ZZZY= -0.0467 XXYY= -142.6275 XXZZ= -103.4654 YYZZ= -76.4820 XXYZ= 0.0071 YYXZ= 2.5431 ZZXY= -0.0670 N-N= 3.084787294947D+02 E-N=-1.336745057212D+03 KE= 3.069313282012D+02 Exact polarizability: 68.898 -0.005 63.493 2.185 -0.005 53.085 Approx polarizability: 97.951 -0.010 82.072 7.721 -0.010 81.546 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081405 -0.001782540 0.000011654 2 8 -0.000048673 0.001055436 -0.000022795 3 6 0.000200980 0.000348408 0.000060683 4 1 -0.000161811 0.000143312 -0.000093225 5 1 0.000034614 -0.000082725 0.000013661 6 6 -0.000048924 -0.000171679 0.000055264 7 1 -0.000055134 -0.000064014 -0.000063095 8 6 -0.000008301 -0.000172497 0.000008756 9 1 0.000173213 0.000271987 0.000089152 10 1 -0.000000357 0.000033230 0.000003717 11 1 -0.000006798 -0.000002243 0.000003926 12 6 0.000098567 -0.000146022 -0.000080815 13 1 -0.000175505 0.000256356 -0.000080605 14 1 0.000048971 -0.000073020 0.000068295 15 6 -0.000256841 0.000341312 -0.000033213 16 1 -0.000035596 -0.000087390 -0.000025702 17 1 0.000160191 0.000132090 0.000084341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782540 RMS 0.000316709 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. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4787295106 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 The nuclear repulsion energy is now 308.4787295264 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) = -309.891367864 A.U. after 9 cycles Convg = 0.1381D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 61.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13201 -10.26822 -10.19741 -10.19338 -10.19165 Alpha occ. eigenvalues -- -10.19130 -10.18764 -1.03077 -0.83082 -0.75450 Alpha occ. eigenvalues -- -0.72510 -0.62715 -0.59171 -0.52969 -0.47527 Alpha occ. eigenvalues -- -0.45857 -0.44736 -0.43573 -0.41519 -0.40077 Alpha occ. eigenvalues -- -0.39055 -0.35804 -0.35732 -0.33190 -0.32840 Alpha occ. eigenvalues -- -0.32395 -0.23440 Alpha virt. eigenvalues -- -0.01198 0.08696 0.10826 0.12548 0.14061 Alpha virt. eigenvalues -- 0.15541 0.15728 0.16436 0.16709 0.17404 Alpha virt. eigenvalues -- 0.18313 0.20858 0.22731 0.23164 0.26124 Alpha virt. eigenvalues -- 0.26781 0.32005 0.35158 0.51045 0.51778 Alpha virt. eigenvalues -- 0.53103 0.54291 0.55720 0.58706 0.59573 Alpha virt. eigenvalues -- 0.63029 0.64226 0.65643 0.69480 0.71057 Alpha virt. eigenvalues -- 0.73873 0.75133 0.76172 0.81478 0.82012 Alpha virt. eigenvalues -- 0.84927 0.85791 0.87363 0.88320 0.88603 Alpha virt. eigenvalues -- 0.92630 0.93224 0.94120 0.94487 0.96159 Alpha virt. eigenvalues -- 0.98973 1.04684 1.09476 1.10634 1.16985 Alpha virt. eigenvalues -- 1.19390 1.35744 1.37157 1.39393 1.49095 Alpha virt. eigenvalues -- 1.50661 1.55282 1.64931 1.68431 1.69988 Alpha virt. eigenvalues -- 1.75268 1.77986 1.81259 1.81820 1.83902 Alpha virt. eigenvalues -- 1.88014 1.93466 1.93542 1.96077 1.99376 Alpha virt. eigenvalues -- 2.02519 2.04358 2.06634 2.14141 2.15383 Alpha virt. eigenvalues -- 2.25203 2.30403 2.31276 2.35580 2.37349 Alpha virt. eigenvalues -- 2.38651 2.43764 2.48014 2.57872 2.60764 Alpha virt. eigenvalues -- 2.62665 2.68330 2.72078 2.75767 2.97991 Alpha virt. eigenvalues -- 3.01178 3.99166 4.11197 4.25144 4.25212 Alpha virt. eigenvalues -- 4.51191 4.54081 4.58188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.466207 0.592823 0.330574 -0.024035 -0.028936 -0.022337 2 O 0.592823 7.994988 -0.078684 0.004590 0.001278 0.001381 3 C 0.330574 -0.078684 5.309710 0.347414 0.347888 0.333206 4 H -0.024035 0.004590 0.347414 0.547700 -0.025799 -0.025338 5 H -0.028936 0.001278 0.347888 -0.025799 0.582991 -0.036278 6 C -0.022337 0.001381 0.333206 -0.025338 -0.036278 5.019461 7 H -0.002772 0.000404 -0.042850 -0.003258 0.005708 0.377078 8 C -0.014837 0.000081 -0.043832 0.004004 -0.003139 0.378878 9 H 0.002974 -0.000067 -0.027859 -0.002312 -0.006354 0.370594 10 H -0.001556 -0.000008 -0.003236 -0.000027 0.004764 -0.042396 11 H 0.000328 0.000001 0.004487 -0.000139 -0.000037 -0.031103 12 C -0.022159 0.001354 -0.003117 -0.000134 -0.001499 -0.046818 13 H 0.002986 -0.000069 -0.000257 0.000015 -0.000012 0.004966 14 H -0.002736 0.000416 0.000357 -0.000043 0.000106 -0.005328 15 C 0.323095 -0.079359 -0.140494 0.006569 0.003515 -0.002980 16 H -0.028037 0.001269 0.003596 -0.000137 0.001229 -0.001494 17 H -0.023275 0.005207 0.006696 -0.000178 -0.000141 -0.000165 7 8 9 10 11 12 1 C -0.002772 -0.014837 0.002974 -0.001556 0.000328 -0.022159 2 O 0.000404 0.000081 -0.000067 -0.000008 0.000001 0.001354 3 C -0.042850 -0.043832 -0.027859 -0.003236 0.004487 -0.003117 4 H -0.003258 0.004004 -0.002312 -0.000027 -0.000139 -0.000134 5 H 0.005708 -0.003139 -0.006354 0.004764 -0.000037 -0.001499 6 C 0.377078 0.378878 0.370594 -0.042396 -0.031103 -0.046818 7 H 0.593705 -0.040221 -0.035721 0.005811 -0.003961 -0.005679 8 C -0.040221 5.002412 -0.030315 0.374209 0.368876 0.378813 9 H -0.035721 -0.030315 0.579456 -0.003995 -0.002339 0.004899 10 H 0.005811 0.374209 -0.003995 0.609843 -0.035801 -0.043339 11 H -0.003961 0.368876 -0.002339 -0.035801 0.592742 -0.031856 12 C -0.005679 0.378813 0.004899 -0.043339 -0.031856 5.025338 13 H -0.000009 -0.030684 -0.000181 -0.004060 -0.002330 0.366049 14 H 0.004912 -0.039499 -0.000010 0.005865 -0.004020 0.376017 15 C 0.000394 -0.043816 -0.000247 -0.003393 0.004530 0.332728 16 H 0.000106 -0.003046 -0.000012 0.004766 -0.000039 -0.036222 17 H -0.000043 0.004054 0.000015 -0.000026 -0.000144 -0.025975 13 14 15 16 17 1 C 0.002986 -0.002736 0.323095 -0.028037 -0.023275 2 O -0.000069 0.000416 -0.079359 0.001269 0.005207 3 C -0.000257 0.000357 -0.140494 0.003596 0.006696 4 H 0.000015 -0.000043 0.006569 -0.000137 -0.000178 5 H -0.000012 0.000106 0.003515 0.001229 -0.000141 6 C 0.004966 -0.005328 -0.002980 -0.001494 -0.000165 7 H -0.000009 0.004912 0.000394 0.000106 -0.000043 8 C -0.030684 -0.039499 -0.043816 -0.003046 0.004054 9 H -0.000181 -0.000010 -0.000247 -0.000012 0.000015 10 H -0.004060 0.005865 -0.003393 0.004766 -0.000026 11 H -0.002330 -0.004020 0.004530 -0.000039 -0.000144 12 C 0.366049 0.376017 0.332728 -0.036222 -0.025975 13 H 0.604913 -0.037831 -0.028856 -0.006563 -0.002399 14 H -0.037831 0.599023 -0.043051 0.005816 -0.003318 15 C -0.028856 -0.043051 5.324471 0.346474 0.341431 16 H -0.006563 0.005816 0.346474 0.589044 -0.027365 17 H -0.002399 -0.003318 0.341431 -0.027365 0.570768 Mulliken atomic charges: 1 1 C 0.451695 2 O -0.445605 3 C -0.343600 4 H 0.171105 5 H 0.154716 6 C -0.271329 7 H 0.146394 8 C -0.261938 9 H 0.151474 10 H 0.132580 11 H 0.140805 12 C -0.268399 13 H 0.134321 14 H 0.143323 15 C -0.341012 16 H 0.150613 17 H 0.154857 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.451695 2 O -0.445605 3 C -0.017779 4 H 0.000000 5 H 0.000000 6 C 0.026539 7 H 0.000000 8 C 0.011446 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.009245 13 H 0.000000 14 H 0.000000 15 C -0.035542 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.724061 2 O -0.640520 3 C -0.057460 4 H -0.017774 5 H -0.011450 6 C 0.143461 7 H -0.042154 8 C 0.105532 9 H -0.044669 10 H -0.050328 11 H -0.050105 12 C 0.148722 13 H -0.060898 14 H -0.045813 15 C -0.052258 16 H -0.016338 17 H -0.032009 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.724061 2 O -0.640520 3 C -0.086684 4 H 0.000000 5 H 0.000000 6 C 0.056637 7 H 0.000000 8 C 0.005099 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.042011 13 H 0.000000 14 H 0.000000 15 C -0.100605 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 750.3024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9419 Y= 0.3049 Z= 0.8895 Tot= 3.0885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9916 YY= -41.3275 ZZ= -41.9279 XY= 0.0892 XZ= -1.9505 YZ= 0.0136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2426 YY= 3.4215 ZZ= 2.8211 XY= 0.0892 XZ= -1.9505 YZ= 0.0136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7738 YYY= 1.9017 ZZZ= -0.4298 XYY= -3.3084 XXY= 0.6978 XXZ= 3.5072 XZZ= -2.5722 YZZ= 0.2360 YYZ= -0.0978 XYZ= -0.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -566.8577 YYYY= -348.5639 ZZZZ= -96.6698 XXXY= 0.5253 XXXZ= -9.2865 YYYX= 0.6126 YYYZ= 0.0632 ZZZX= 2.4265 ZZZY= 0.0467 XXYY= -142.6275 XXZZ= -103.4654 YYZZ= -76.4820 XXYZ= -0.0071 YYXZ= 2.5431 ZZXY= 0.0669 N-N= 3.084787295264D+02 E-N=-1.336745057258D+03 KE= 3.069313282028D+02 Exact polarizability: 68.898 0.005 63.493 2.185 0.005 53.085 Approx polarizability: 97.951 0.010 82.072 7.721 0.010 81.546 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081407 0.001782843 0.000011652 2 8 -0.000048674 -0.001055384 -0.000022794 3 6 -0.000257233 -0.000341418 -0.000033241 4 1 0.000160258 -0.000132112 0.000084393 5 1 -0.000035532 0.000087383 -0.000025692 6 6 0.000098647 0.000145842 -0.000080867 7 1 0.000048962 0.000073015 0.000068308 8 6 -0.000008301 0.000172647 0.000008755 9 1 -0.000175486 -0.000256267 -0.000080606 10 1 -0.000000357 -0.000033216 0.000003718 11 1 -0.000006798 0.000002186 0.000003926 12 6 -0.000049005 0.000171499 0.000055316 13 1 0.000173194 -0.000271900 0.000089151 14 1 -0.000055125 0.000064010 -0.000063105 15 6 0.000201373 -0.000348513 0.000060712 16 1 0.000034549 0.000082718 0.000013650 17 1 -0.000161878 -0.000143334 -0.000093276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782843 RMS 0.000316753 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. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4787295106 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 The nuclear repulsion energy is now 308.4787295106 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) = -309.890688041 A.U. after 9 cycles Convg = 0.3016D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 61.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13208 -10.26840 -10.19388 -10.19388 -10.19153 Alpha occ. eigenvalues -- -10.19131 -10.19130 -1.03078 -0.83080 -0.75467 Alpha occ. eigenvalues -- -0.72542 -0.62715 -0.59161 -0.53016 -0.47511 Alpha occ. eigenvalues -- -0.45885 -0.44723 -0.43616 -0.41522 -0.40068 Alpha occ. eigenvalues -- -0.39066 -0.35777 -0.35766 -0.33190 -0.32855 Alpha occ. eigenvalues -- -0.32398 -0.23448 Alpha virt. eigenvalues -- -0.01233 0.08724 0.10796 0.12479 0.13974 Alpha virt. eigenvalues -- 0.15530 0.15888 0.16505 0.16535 0.17421 Alpha virt. eigenvalues -- 0.18212 0.20857 0.22735 0.23145 0.26093 Alpha virt. eigenvalues -- 0.26783 0.31933 0.35166 0.51051 0.51805 Alpha virt. eigenvalues -- 0.53078 0.54305 0.55718 0.58644 0.59500 Alpha virt. eigenvalues -- 0.63063 0.64207 0.65628 0.69489 0.71043 Alpha virt. eigenvalues -- 0.73852 0.75157 0.76115 0.81475 0.81952 Alpha virt. eigenvalues -- 0.84921 0.85733 0.87431 0.88379 0.88477 Alpha virt. eigenvalues -- 0.92563 0.93410 0.94101 0.94453 0.96052 Alpha virt. eigenvalues -- 0.98993 1.04681 1.09455 1.10677 1.17017 Alpha virt. eigenvalues -- 1.19357 1.35734 1.37141 1.39390 1.49097 Alpha virt. eigenvalues -- 1.50642 1.55275 1.64938 1.68423 1.69999 Alpha virt. eigenvalues -- 1.75264 1.77965 1.81248 1.81820 1.83885 Alpha virt. eigenvalues -- 1.88014 1.93485 1.93522 1.96058 1.99379 Alpha virt. eigenvalues -- 2.02487 2.04365 2.06611 2.14141 2.15364 Alpha virt. eigenvalues -- 2.25203 2.30386 2.31247 2.35578 2.37386 Alpha virt. eigenvalues -- 2.38630 2.43737 2.47976 2.57877 2.60761 Alpha virt. eigenvalues -- 2.62653 2.68324 2.72087 2.75736 2.98025 Alpha virt. eigenvalues -- 3.01156 3.99177 4.11197 4.25125 4.25206 Alpha virt. eigenvalues -- 4.51201 4.54072 4.58140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.466907 0.593342 0.326227 -0.023357 -0.028914 -0.022312 2 O 0.593342 7.991367 -0.078967 0.004900 0.001312 0.001333 3 C 0.326227 -0.078967 5.320419 0.345049 0.344471 0.333055 4 H -0.023357 0.004900 0.345049 0.555877 -0.027182 -0.025173 5 H -0.028914 0.001312 0.344471 -0.027182 0.598976 -0.036737 6 C -0.022312 0.001333 0.333055 -0.025173 -0.036737 5.020466 7 H -0.002697 0.000405 -0.042402 -0.003273 0.005767 0.378739 8 C -0.014800 0.000083 -0.044133 0.004021 -0.003190 0.379061 9 H 0.003009 -0.000068 -0.028718 -0.002363 -0.006519 0.367827 10 H -0.001565 -0.000008 -0.003463 -0.000029 0.004938 -0.043471 11 H 0.000314 0.000001 0.004510 -0.000139 -0.000042 -0.031059 12 C -0.022312 0.001333 -0.002892 -0.000157 -0.001523 -0.046587 13 H 0.003010 -0.000068 -0.000246 0.000015 -0.000012 0.004932 14 H -0.002697 0.000405 0.000359 -0.000042 0.000107 -0.005357 15 C 0.326227 -0.078967 -0.141780 0.006615 0.003626 -0.002892 16 H -0.028914 0.001312 0.003626 -0.000142 0.001276 -0.001523 17 H -0.023357 0.004900 0.006615 -0.000176 -0.000142 -0.000157 7 8 9 10 11 12 1 C -0.002697 -0.014800 0.003009 -0.001565 0.000314 -0.022312 2 O 0.000405 0.000083 -0.000068 -0.000008 0.000001 0.001333 3 C -0.042402 -0.044133 -0.028718 -0.003463 0.004510 -0.002892 4 H -0.003273 0.004021 -0.002363 -0.000029 -0.000139 -0.000157 5 H 0.005767 -0.003190 -0.006519 0.004938 -0.000042 -0.001523 6 C 0.378739 0.379061 0.367827 -0.043471 -0.031059 -0.046587 7 H 0.583396 -0.039282 -0.035975 0.005832 -0.003958 -0.005357 8 C -0.039282 5.003494 -0.030811 0.371660 0.369947 0.379061 9 H -0.035975 -0.030811 0.594675 -0.004050 -0.002328 0.004932 10 H 0.005832 0.371660 -0.004050 0.622822 -0.036361 -0.043471 11 H -0.003958 0.369947 -0.002328 -0.036361 0.587479 -0.031059 12 C -0.005357 0.379061 0.004932 -0.043471 -0.031059 5.020466 13 H -0.000006 -0.030811 -0.000183 -0.004050 -0.002328 0.367827 14 H 0.004748 -0.039282 -0.000006 0.005832 -0.003958 0.378739 15 C 0.000359 -0.044133 -0.000246 -0.003463 0.004510 0.333055 16 H 0.000107 -0.003190 -0.000012 0.004938 -0.000042 -0.036737 17 H -0.000042 0.004021 0.000015 -0.000029 -0.000139 -0.025173 13 14 15 16 17 1 C 0.003010 -0.002697 0.326227 -0.028914 -0.023357 2 O -0.000068 0.000405 -0.078967 0.001312 0.004900 3 C -0.000246 0.000359 -0.141780 0.003626 0.006615 4 H 0.000015 -0.000042 0.006615 -0.000142 -0.000176 5 H -0.000012 0.000107 0.003626 0.001276 -0.000142 6 C 0.004932 -0.005357 -0.002892 -0.001523 -0.000157 7 H -0.000006 0.004748 0.000359 0.000107 -0.000042 8 C -0.030811 -0.039282 -0.044133 -0.003190 0.004021 9 H -0.000183 -0.000006 -0.000246 -0.000012 0.000015 10 H -0.004050 0.005832 -0.003463 0.004938 -0.000029 11 H -0.002328 -0.003958 0.004510 -0.000042 -0.000139 12 C 0.367827 0.378739 0.333055 -0.036737 -0.025173 13 H 0.594675 -0.035975 -0.028718 -0.006518 -0.002363 14 H -0.035975 0.583396 -0.042402 0.005767 -0.003273 15 C -0.028718 -0.042402 5.320419 0.344471 0.345049 16 H -0.006518 0.005767 0.344471 0.598976 -0.027182 17 H -0.002363 -0.003273 0.345049 -0.027182 0.555877 Mulliken atomic charges: 1 1 C 0.451890 2 O -0.442616 3 C -0.341731 4 H 0.165557 5 H 0.143787 6 C -0.270145 7 H 0.153639 8 C -0.261716 9 H 0.140819 10 H 0.123939 11 H 0.144652 12 C -0.270145 13 H 0.140819 14 H 0.153639 15 C -0.341731 16 H 0.143787 17 H 0.165557 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.451890 2 O -0.442616 3 C -0.032387 4 H 0.000000 5 H 0.000000 6 C 0.024313 7 H 0.000000 8 C 0.006874 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.024313 13 H 0.000000 14 H 0.000000 15 C -0.032387 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.722120 2 O -0.636685 3 C -0.052459 4 H -0.023513 5 H -0.020905 6 C 0.143429 7 H -0.036934 8 C 0.107520 9 H -0.053846 10 H -0.057134 11 H -0.047366 12 C 0.143429 13 H -0.053846 14 H -0.036934 15 C -0.052460 16 H -0.020905 17 H -0.023513 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.722120 2 O -0.636685 3 C -0.096877 4 H 0.000000 5 H 0.000000 6 C 0.052650 7 H 0.000000 8 C 0.003019 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.052650 13 H 0.000000 14 H 0.000000 15 C -0.096877 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 750.2944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9313 Y= 0.0000 Z= 0.6343 Tot= 2.9991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9295 YY= -41.3305 ZZ= -41.9761 XY= 0.0000 XZ= -2.0496 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1841 YY= 3.4149 ZZ= 2.7693 XY= 0.0000 XZ= -2.0496 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.6767 YYY= 0.0000 ZZZ= -1.2336 XYY= -3.3383 XXY= 0.0000 XXZ= 3.0018 XZZ= -2.5213 YZZ= 0.0000 YYZ= -0.5722 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -566.1232 YYYY= -348.5637 ZZZZ= -96.9337 XXXY= 0.0000 XXXZ= -9.7418 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.0534 ZZZY= 0.0000 XXYY= -142.6066 XXZZ= -103.4851 YYZZ= -76.5507 XXYZ= 0.0000 YYXZ= 2.4013 ZZXY= 0.0000 N-N= 3.084787295106D+02 E-N=-1.336739015239D+03 KE= 3.069313050793D+02 Exact polarizability: 68.888 0.000 63.481 2.216 0.000 53.142 Approx polarizability: 97.973 0.000 82.046 7.767 0.000 81.648 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481711 0.000000152 -0.000343485 2 8 0.000296201 0.000000026 0.000630285 3 6 0.000005407 0.000138781 -0.000218711 4 1 0.000028675 -0.000050540 -0.000091191 5 1 0.000049733 -0.000044189 0.000237312 6 6 0.000025938 -0.000022490 -0.000299309 7 1 0.000029504 0.000030376 0.000297786 8 6 -0.000013289 0.000000075 -0.000290215 9 1 0.000013627 0.000049648 -0.000077930 10 1 0.000026759 0.000000007 0.000346427 11 1 -0.000133903 -0.000000029 -0.000038933 12 6 0.000025858 0.000022310 -0.000299256 13 1 0.000013607 -0.000049558 -0.000077931 14 1 0.000029514 -0.000030382 0.000297775 15 6 0.000005800 -0.000138887 -0.000218682 16 1 0.000049670 0.000044183 0.000237302 17 1 0.000028608 0.000050517 -0.000091242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630285 RMS 0.000183569 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. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4787295106 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 The nuclear repulsion energy is now 308.4787295106 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) = -309.892010543 A.U. after 9 cycles Convg = 0.2979D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 61.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13193 -10.26805 -10.19514 -10.19514 -10.19113 Alpha occ. eigenvalues -- -10.18971 -10.18970 -1.03076 -0.83070 -0.75440 Alpha occ. eigenvalues -- -0.72474 -0.62707 -0.59191 -0.52915 -0.47523 Alpha occ. eigenvalues -- -0.45819 -0.44756 -0.43518 -0.41527 -0.40078 Alpha occ. eigenvalues -- -0.39051 -0.35787 -0.35717 -0.33195 -0.32861 Alpha occ. eigenvalues -- -0.32411 -0.23434 Alpha virt. eigenvalues -- -0.01161 0.08708 0.10910 0.12559 0.14216 Alpha virt. eigenvalues -- 0.15534 0.15777 0.16553 0.16636 0.17277 Alpha virt. eigenvalues -- 0.18360 0.20843 0.22709 0.23176 0.26209 Alpha virt. eigenvalues -- 0.26721 0.32066 0.35148 0.51043 0.51777 Alpha virt. eigenvalues -- 0.53125 0.54293 0.55715 0.58776 0.59629 Alpha virt. eigenvalues -- 0.63028 0.64209 0.65654 0.69477 0.71059 Alpha virt. eigenvalues -- 0.73886 0.75144 0.76189 0.81505 0.82089 Alpha virt. eigenvalues -- 0.84945 0.85825 0.87367 0.88273 0.88644 Alpha virt. eigenvalues -- 0.92736 0.93197 0.94104 0.94470 0.96129 Alpha virt. eigenvalues -- 0.98950 1.04693 1.09495 1.10591 1.16954 Alpha virt. eigenvalues -- 1.19417 1.35756 1.37176 1.39395 1.49096 Alpha virt. eigenvalues -- 1.50680 1.55286 1.64927 1.68440 1.69980 Alpha virt. eigenvalues -- 1.75272 1.78009 1.81277 1.81815 1.83917 Alpha virt. eigenvalues -- 1.88015 1.93450 1.93568 1.96093 1.99370 Alpha virt. eigenvalues -- 2.02545 2.04355 2.06651 2.14142 2.15400 Alpha virt. eigenvalues -- 2.25205 2.30432 2.31301 2.35577 2.37342 Alpha virt. eigenvalues -- 2.38637 2.43791 2.48049 2.57868 2.60773 Alpha virt. eigenvalues -- 2.62667 2.68345 2.72056 2.75796 2.97958 Alpha virt. eigenvalues -- 3.01199 3.99155 4.11206 4.25165 4.25210 Alpha virt. eigenvalues -- 4.51185 4.54102 4.58216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.465158 0.592243 0.327693 -0.023993 -0.028067 -0.022188 2 O 0.592243 7.998653 -0.079053 0.004885 0.001236 0.001402 3 C 0.327693 -0.079053 5.313442 0.344049 0.349699 0.332879 4 H -0.023993 0.004885 0.344049 0.562308 -0.025978 -0.026148 5 H -0.028067 0.001236 0.349699 -0.025978 0.573332 -0.035761 6 C -0.022188 0.001402 0.332879 -0.026148 -0.035761 5.024105 7 H -0.002811 0.000415 -0.043497 -0.003303 0.005756 0.374152 8 C -0.014871 0.000079 -0.043513 0.004038 -0.002998 0.378845 9 H 0.002951 -0.000068 -0.027994 -0.002347 -0.006397 0.369040 10 H -0.001546 -0.000007 -0.003170 -0.000024 0.004597 -0.042267 11 H 0.000341 0.000001 0.004506 -0.000144 -0.000034 -0.031903 12 C -0.022188 0.001402 -0.003198 -0.000141 -0.001470 -0.047046 13 H 0.002951 -0.000068 -0.000259 0.000015 -0.000011 0.004934 14 H -0.002811 0.000415 0.000393 -0.000044 0.000106 -0.005660 15 C 0.327693 -0.079053 -0.139230 0.006650 0.003481 -0.003198 16 H -0.028067 0.001236 0.003481 -0.000135 0.001184 -0.001470 17 H -0.023993 0.004885 0.006650 -0.000180 -0.000135 -0.000141 7 8 9 10 11 12 1 C -0.002811 -0.014871 0.002951 -0.001546 0.000341 -0.022188 2 O 0.000415 0.000079 -0.000068 -0.000007 0.000001 0.001402 3 C -0.043497 -0.043513 -0.027994 -0.003170 0.004506 -0.003198 4 H -0.003303 0.004038 -0.002347 -0.000024 -0.000144 -0.000141 5 H 0.005756 -0.002998 -0.006397 0.004597 -0.000034 -0.001470 6 C 0.374152 0.378845 0.369040 -0.042267 -0.031903 -0.047046 7 H 0.609616 -0.040439 -0.037565 0.005842 -0.004021 -0.005660 8 C -0.040439 5.001064 -0.030203 0.376575 0.367795 0.378845 9 H -0.037565 -0.030203 0.589383 -0.004005 -0.002343 0.004934 10 H 0.005842 0.376575 -0.004005 0.597122 -0.035236 -0.042267 11 H -0.004021 0.367795 -0.002343 -0.035236 0.598030 -0.031903 12 C -0.005660 0.378845 0.004934 -0.042267 -0.031903 5.024106 13 H -0.000013 -0.030203 -0.000179 -0.004005 -0.002343 0.369040 14 H 0.005079 -0.040439 -0.000013 0.005842 -0.004021 0.374152 15 C 0.000393 -0.043513 -0.000259 -0.003170 0.004506 0.332879 16 H 0.000106 -0.002998 -0.000011 0.004597 -0.000034 -0.035761 17 H -0.000044 0.004038 0.000015 -0.000024 -0.000144 -0.026148 13 14 15 16 17 1 C 0.002951 -0.002811 0.327693 -0.028067 -0.023993 2 O -0.000068 0.000415 -0.079053 0.001236 0.004885 3 C -0.000259 0.000393 -0.139230 0.003481 0.006650 4 H 0.000015 -0.000044 0.006650 -0.000135 -0.000180 5 H -0.000011 0.000106 0.003481 0.001184 -0.000135 6 C 0.004934 -0.005660 -0.003198 -0.001470 -0.000141 7 H -0.000013 0.005079 0.000393 0.000106 -0.000044 8 C -0.030203 -0.040439 -0.043513 -0.002998 0.004038 9 H -0.000179 -0.000013 -0.000259 -0.000011 0.000015 10 H -0.004005 0.005842 -0.003170 0.004597 -0.000024 11 H -0.002343 -0.004021 0.004506 -0.000034 -0.000144 12 C 0.369040 0.374152 0.332879 -0.035761 -0.026148 13 H 0.589383 -0.037565 -0.027994 -0.006397 -0.002347 14 H -0.037565 0.609616 -0.043497 0.005756 -0.003303 15 C -0.027994 -0.043497 5.313442 0.349699 0.344049 16 H -0.006397 0.005756 0.349699 0.573332 -0.025978 17 H -0.002347 -0.003303 0.344049 -0.025978 0.562308 Mulliken atomic charges: 1 1 C 0.451503 2 O -0.448603 3 C -0.342879 4 H 0.160491 5 H 0.161461 6 C -0.269574 7 H 0.135995 8 C -0.262100 9 H 0.145061 10 H 0.141146 11 H 0.136946 12 C -0.269574 13 H 0.145061 14 H 0.135995 15 C -0.342879 16 H 0.161461 17 H 0.160491 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.451503 2 O -0.448603 3 C -0.020928 4 H 0.000000 5 H 0.000000 6 C 0.011482 7 H 0.000000 8 C 0.015991 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.011482 13 H 0.000000 14 H 0.000000 15 C -0.020927 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.726035 2 O -0.644368 3 C -0.057246 4 H -0.026188 5 H -0.006968 6 C 0.148710 7 H -0.051105 8 C 0.103626 9 H -0.051625 10 H -0.043590 11 H -0.052860 12 C 0.148710 13 H -0.051625 14 H -0.051104 15 C -0.057247 16 H -0.006968 17 H -0.026188 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.726035 2 O -0.644368 3 C -0.090402 4 H 0.000000 5 H 0.000000 6 C 0.045981 7 H 0.000000 8 C 0.007176 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.045981 13 H 0.000000 14 H 0.000000 15 C -0.090402 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 750.3090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9523 Y= 0.0000 Z= 1.1443 Tot= 3.1663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0526 YY= -41.3198 ZZ= -41.8834 XY= 0.0000 XZ= -1.8510 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3007 YY= 3.4321 ZZ= 2.8686 XY= 0.0000 XZ= -1.8510 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8706 YYY= 0.0000 ZZZ= 0.3723 XYY= -3.2771 XXY= 0.0000 XXZ= 4.0121 XZZ= -2.6252 YZZ= 0.0000 YYZ= 0.3763 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -567.5897 YYYY= -348.5084 ZZZZ= -96.4300 XXXY= 0.0000 XXXZ= -8.8319 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.8018 ZZZY= 0.0000 XXYY= -142.6311 XXZZ= -103.4508 YYZZ= -76.4183 XXYZ= 0.0000 YYXZ= 2.6881 ZZXY= 0.0000 N-N= 3.084787295106D+02 E-N=-1.336751058909D+03 KE= 3.069312738732D+02 Exact polarizability: 68.904 0.000 63.491 2.153 0.000 53.033 Approx polarizability: 97.918 0.000 82.071 7.673 0.000 81.451 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656852 0.000000151 0.000378219 2 8 -0.000395034 0.000000026 -0.000684378 3 6 -0.000077822 -0.000130141 0.000219777 4 1 -0.000019806 0.000040841 0.000085509 5 1 -0.000049279 0.000047307 -0.000225764 6 6 0.000037786 0.000006424 0.000303054 7 1 -0.000037807 -0.000022813 -0.000318059 8 6 -0.000017913 0.000000075 0.000282486 9 1 -0.000025353 -0.000060463 0.000082771 10 1 -0.000022088 0.000000008 -0.000316189 11 1 0.000122571 -0.000000028 0.000045278 12 6 0.000037706 -0.000006604 0.000303106 13 1 -0.000025371 0.000060550 0.000082771 14 1 -0.000037798 0.000022809 -0.000318070 15 6 -0.000077428 0.000130036 0.000219805 16 1 -0.000049345 -0.000047315 -0.000225774 17 1 -0.000019871 -0.000040862 0.000085458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684378 RMS 0.000202160 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 3.3536418576D-04 Isotropic polarizability= 61.82 Bohr**3. 1 2 3 1 0.688969D+02 2 0.348798D-05 0.634881D+02 3 0.218435D+01 -0.352098D-05 0.530856D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.4653621150D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 22 D= 3.8705683866D-04 Max difference in off-diagonal hyperpolarizabilities= 5.9740761483D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.415656D+02 K= 2 block: 1 2 1 0.947255D-04 2 -0.284285D+01 -0.219750D-03 K= 3 block: 1 2 3 1 -0.433523D+01 2 0.672835D-04 -0.288334D+01 3 0.164570D+02 0.177018D-03 0.288907D+02 Full mass-weighted force constant matrix: Low frequencies --- -32.7092 -8.5119 -0.0011 -0.0008 -0.0004 4.5556 Low frequencies --- 94.5298 182.1336 306.9911 Diagonal vibrational polarizability: 2.8256390 4.4130696 8.2040839 Diagonal vibrational hyperpolarizability: 31.0794437 -0.0000342 61.2432332 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 -- 94.4857 182.1272 306.9890 Red. masses -- 3.7855 1.9525 1.8590 Frc consts -- 0.0199 0.0382 0.1032 IR Inten -- 2.6143 0.8737 0.1988 Raman Activ -- 0.3965 0.1153 0.2110 Depolar (P) -- 0.7494 0.7500 0.3520 Depolar (U) -- 0.8568 0.8571 0.5207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 0.00 0.01 0.00 -0.04 0.00 -0.08 2 8 -0.14 0.00 0.27 0.00 0.08 0.00 -0.08 0.00 0.02 3 6 0.00 0.02 -0.20 0.03 -0.04 0.11 -0.02 -0.03 -0.02 4 1 0.03 -0.02 -0.36 -0.01 0.02 0.31 0.02 0.01 0.00 5 1 -0.15 0.16 -0.20 0.22 -0.19 0.11 -0.13 -0.10 0.00 6 6 0.08 -0.01 0.00 -0.08 -0.03 -0.12 0.04 0.05 0.10 7 1 0.25 -0.06 -0.02 -0.25 -0.21 -0.11 0.11 0.31 0.11 8 6 0.02 0.00 0.16 0.00 0.06 0.00 0.09 0.00 -0.14 9 1 0.04 0.00 0.04 -0.08 0.04 -0.34 0.02 -0.01 0.34 10 1 -0.19 0.00 0.20 0.00 0.20 0.00 0.43 0.00 -0.19 11 1 0.11 0.00 0.35 0.00 0.05 0.00 -0.05 0.00 -0.43 12 6 0.08 0.01 0.00 0.08 -0.03 0.12 0.04 -0.05 0.10 13 1 0.04 0.00 0.04 0.08 0.04 0.34 0.02 0.01 0.34 14 1 0.25 0.06 -0.02 0.25 -0.21 0.11 0.11 -0.31 0.11 15 6 0.00 -0.02 -0.20 -0.03 -0.04 -0.11 -0.02 0.03 -0.02 16 1 -0.15 -0.16 -0.20 -0.22 -0.19 -0.11 -0.13 0.10 0.00 17 1 0.03 0.02 -0.36 0.01 0.02 -0.31 0.02 -0.01 0.00 4 5 6 A A A Frequencies -- 404.0094 413.7084 477.0682 Red. masses -- 2.5060 3.2996 1.6365 Frc consts -- 0.2410 0.3327 0.2194 IR Inten -- 1.2401 2.4547 0.2849 Raman Activ -- 1.0414 1.1643 0.3662 Depolar (P) -- 0.7294 0.7500 0.4783 Depolar (U) -- 0.8435 0.8571 0.6471 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.09 0.00 -0.13 0.00 0.05 0.00 -0.11 2 8 0.15 0.00 0.02 0.00 0.04 0.00 -0.01 0.00 0.04 3 6 -0.03 0.12 -0.04 0.13 -0.16 -0.08 0.04 -0.02 0.01 4 1 -0.14 -0.06 -0.30 0.01 -0.16 0.13 -0.01 0.06 0.31 5 1 -0.14 0.41 -0.05 0.25 -0.30 -0.07 0.16 -0.33 0.02 6 6 -0.03 0.11 0.03 0.13 0.14 -0.07 0.00 0.09 -0.03 7 1 0.03 0.28 0.03 0.24 0.27 -0.07 0.08 0.27 -0.03 8 6 -0.13 0.00 -0.07 0.00 0.12 0.00 -0.14 0.00 -0.01 9 1 0.07 0.00 0.18 0.02 0.14 0.13 0.05 -0.01 0.17 10 1 -0.10 0.00 -0.07 0.00 0.20 0.00 -0.43 0.00 0.05 11 1 -0.14 0.00 -0.07 0.00 -0.10 0.00 0.00 0.00 0.28 12 6 -0.03 -0.11 0.03 -0.13 0.14 0.07 0.00 -0.09 -0.03 13 1 0.07 0.00 0.18 -0.02 0.14 -0.13 0.05 0.01 0.17 14 1 0.02 -0.28 0.03 -0.24 0.27 0.07 0.08 -0.27 -0.03 15 6 -0.03 -0.12 -0.04 -0.13 -0.16 0.08 0.04 0.02 0.01 16 1 -0.14 -0.41 -0.05 -0.25 -0.30 0.07 0.16 0.33 0.02 17 1 -0.14 0.06 -0.30 -0.01 -0.16 -0.13 -0.01 -0.06 0.31 7 8 9 A A A Frequencies -- 489.5310 655.3945 751.9559 Red. masses -- 3.7693 3.0412 2.9037 Frc consts -- 0.5322 0.7697 0.9674 IR Inten -- 9.7687 1.4894 3.2457 Raman Activ -- 1.9205 5.7184 9.4197 Depolar (P) -- 0.7500 0.0781 0.1331 Depolar (U) -- 0.8571 0.1449 0.2350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 -0.22 0.00 0.23 -0.04 0.00 -0.15 2 8 0.00 0.33 0.00 -0.13 0.00 -0.12 -0.10 0.00 -0.01 3 6 -0.10 -0.13 -0.08 0.02 0.05 0.03 0.03 0.22 0.06 4 1 -0.19 -0.30 -0.34 0.08 0.07 -0.01 0.06 0.29 0.15 5 1 -0.27 0.12 -0.09 0.22 0.24 -0.01 -0.04 0.05 0.08 6 6 -0.10 -0.04 0.04 0.11 0.04 -0.07 0.04 0.10 0.01 7 1 -0.06 -0.01 0.04 0.21 0.27 -0.06 -0.14 -0.20 0.01 8 6 0.00 0.03 0.00 0.03 0.00 -0.04 0.00 0.00 0.04 9 1 -0.18 0.00 0.08 0.09 -0.04 0.20 0.23 0.11 -0.36 10 1 0.00 -0.02 0.00 -0.33 0.00 0.02 0.22 0.00 0.00 11 1 0.00 0.15 0.00 0.21 0.00 0.31 -0.09 0.00 -0.15 12 6 0.10 -0.04 -0.04 0.11 -0.04 -0.07 0.04 -0.10 0.01 13 1 0.18 0.00 -0.08 0.09 0.04 0.20 0.23 -0.11 -0.36 14 1 0.06 -0.01 -0.04 0.21 -0.27 -0.06 -0.14 0.20 0.01 15 6 0.10 -0.13 0.08 0.02 -0.05 0.03 0.03 -0.22 0.06 16 1 0.27 0.12 0.09 0.22 -0.24 -0.01 -0.04 -0.05 0.08 17 1 0.19 -0.30 0.34 0.08 -0.07 -0.01 0.06 -0.29 0.15 10 11 12 A A A Frequencies -- 768.1327 844.0005 883.1408 Red. masses -- 1.5224 2.6989 1.3898 Frc consts -- 0.5292 1.1327 0.6386 IR Inten -- 4.3874 0.1344 3.3880 Raman Activ -- 0.6128 6.0962 0.1349 Depolar (P) -- 0.7500 0.1166 0.5700 Depolar (U) -- 0.8571 0.2088 0.7261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.03 0.00 0.02 -0.02 0.00 0.08 2 8 0.00 -0.02 0.00 0.04 0.00 0.02 0.02 0.00 -0.01 3 6 0.07 -0.01 0.08 -0.12 -0.03 0.01 -0.01 0.02 -0.07 4 1 0.05 -0.18 -0.29 -0.33 -0.13 0.10 -0.13 0.06 0.23 5 1 -0.18 0.33 0.07 -0.09 -0.08 0.01 0.33 -0.11 -0.09 6 6 0.06 0.04 0.04 0.00 0.16 -0.06 -0.02 0.02 -0.02 7 1 -0.18 -0.23 0.04 -0.05 0.06 -0.06 0.27 -0.07 -0.04 8 6 0.00 0.05 0.00 0.24 0.00 0.05 -0.03 0.00 0.11 9 1 0.09 0.14 -0.31 -0.20 0.32 -0.15 -0.08 0.04 0.06 10 1 0.00 -0.05 0.00 -0.01 0.00 0.09 0.45 0.00 0.02 11 1 0.00 -0.07 0.00 0.35 0.00 0.27 -0.25 0.00 -0.35 12 6 -0.06 0.04 -0.04 0.00 -0.16 -0.06 -0.02 -0.02 -0.02 13 1 -0.09 0.14 0.31 -0.20 -0.32 -0.15 -0.08 -0.04 0.06 14 1 0.18 -0.23 -0.04 -0.05 -0.06 -0.06 0.27 0.07 -0.04 15 6 -0.07 -0.01 -0.08 -0.12 0.03 0.01 -0.01 -0.02 -0.07 16 1 0.18 0.33 -0.07 -0.09 0.08 0.01 0.33 0.11 -0.09 17 1 -0.05 -0.18 0.29 -0.33 0.13 0.10 -0.13 -0.06 0.23 13 14 15 A A A Frequencies -- 902.6050 926.3338 1006.7085 Red. masses -- 2.2663 1.4090 2.6490 Frc consts -- 1.0878 0.7124 1.5817 IR Inten -- 3.0710 2.8669 0.7678 Raman Activ -- 1.7435 1.1783 4.5137 Depolar (P) -- 0.7500 0.7500 0.6602 Depolar (U) -- 0.8571 0.8571 0.7953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.00 0.00 -0.05 0.00 0.04 2 8 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.06 0.00 -0.03 3 6 0.12 -0.03 -0.09 0.08 0.00 0.05 0.16 -0.11 -0.03 4 1 0.36 0.16 -0.04 0.15 -0.06 -0.20 0.23 -0.15 -0.24 5 1 0.04 -0.19 -0.07 0.10 0.32 0.02 0.01 0.13 -0.03 6 6 -0.06 -0.06 0.12 -0.06 -0.06 -0.04 -0.05 0.15 0.04 7 1 -0.07 -0.25 0.11 0.00 0.32 -0.02 -0.25 -0.04 0.05 8 6 0.00 0.14 0.00 0.00 0.04 0.00 -0.06 0.00 0.06 9 1 -0.19 0.09 -0.07 -0.03 -0.19 0.31 -0.21 0.32 -0.18 10 1 0.00 -0.08 0.00 0.00 0.36 0.00 0.13 0.00 0.02 11 1 0.00 0.48 0.00 0.00 0.12 0.00 -0.15 0.00 -0.12 12 6 0.06 -0.06 -0.12 0.06 -0.06 0.04 -0.05 -0.15 0.04 13 1 0.19 0.09 0.07 0.03 -0.19 -0.31 -0.21 -0.32 -0.18 14 1 0.07 -0.25 -0.11 0.00 0.32 0.02 -0.25 0.04 0.05 15 6 -0.12 -0.03 0.09 -0.08 0.00 -0.05 0.16 0.11 -0.03 16 1 -0.04 -0.19 0.07 -0.10 0.32 -0.02 0.01 -0.13 -0.03 17 1 -0.36 0.16 0.04 -0.15 -0.06 0.20 0.23 0.15 -0.24 16 17 18 A A A Frequencies -- 1031.7152 1072.9298 1086.2206 Red. masses -- 1.9000 1.1380 1.8274 Frc consts -- 1.1916 0.7719 1.2703 IR Inten -- 2.6483 7.9844 0.4470 Raman Activ -- 7.9157 1.1691 4.1808 Depolar (P) -- 0.7161 0.7500 0.7500 Depolar (U) -- 0.8345 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.08 0.00 0.00 -0.02 0.00 2 8 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.05 0.08 -0.03 -0.02 -0.04 0.00 -0.07 0.01 0.02 4 1 0.26 0.26 0.03 0.20 0.08 -0.08 -0.11 -0.01 0.06 5 1 0.21 0.06 -0.05 -0.42 -0.23 0.05 -0.11 -0.08 0.04 6 6 -0.14 -0.04 0.02 0.03 -0.01 -0.01 0.10 -0.09 0.01 7 1 -0.07 0.18 0.02 -0.27 0.16 0.02 0.23 -0.14 -0.01 8 6 0.14 0.00 0.00 0.00 0.01 0.00 0.00 0.16 0.00 9 1 -0.37 0.04 0.21 0.03 -0.01 -0.01 0.33 -0.22 -0.01 10 1 -0.09 0.00 0.04 0.00 0.37 0.00 0.00 0.37 0.00 11 1 0.22 0.00 0.17 0.00 -0.31 0.00 0.00 0.50 0.00 12 6 -0.14 0.04 0.02 -0.03 -0.01 0.01 -0.10 -0.09 -0.01 13 1 -0.37 -0.04 0.21 -0.03 -0.01 0.01 -0.33 -0.22 0.01 14 1 -0.07 -0.18 0.02 0.27 0.16 -0.02 -0.23 -0.14 0.01 15 6 0.05 -0.08 -0.03 0.02 -0.04 0.00 0.07 0.01 -0.02 16 1 0.21 -0.06 -0.05 0.42 -0.23 -0.05 0.11 -0.08 -0.04 17 1 0.26 -0.26 0.03 -0.20 0.08 0.08 0.11 -0.01 -0.06 19 20 21 A A A Frequencies -- 1143.3364 1147.5880 1248.7520 Red. masses -- 1.5956 2.1172 1.8100 Frc consts -- 1.2289 1.6428 1.6629 IR Inten -- 22.6828 0.4564 30.9418 Raman Activ -- 3.0487 1.0786 1.1481 Depolar (P) -- 0.7500 0.1487 0.7500 Depolar (U) -- 0.8571 0.2590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.04 0.00 0.15 0.00 0.23 0.00 2 8 0.00 -0.01 0.00 0.05 0.00 -0.01 0.00 -0.04 0.00 3 6 -0.07 -0.06 0.05 -0.02 0.02 -0.13 0.06 -0.06 0.01 4 1 0.12 0.02 -0.08 0.08 0.21 0.18 -0.36 -0.37 -0.06 5 1 0.07 0.16 0.02 -0.07 -0.37 -0.08 -0.20 -0.05 0.03 6 6 0.07 -0.04 -0.02 0.02 0.01 0.11 0.00 0.02 -0.04 7 1 0.30 -0.13 -0.04 -0.23 -0.18 0.12 0.04 0.02 -0.04 8 6 0.00 0.07 0.00 0.00 0.00 -0.11 0.00 -0.05 0.00 9 1 -0.46 0.24 0.09 0.11 0.07 -0.21 0.05 -0.03 0.01 10 1 0.00 -0.07 0.00 -0.27 0.00 -0.06 0.00 -0.27 0.00 11 1 0.00 -0.27 0.00 0.13 0.00 0.16 0.00 0.46 0.00 12 6 -0.07 -0.04 0.02 0.02 -0.01 0.11 0.00 0.02 0.04 13 1 0.46 0.24 -0.09 0.11 -0.07 -0.21 -0.05 -0.03 -0.01 14 1 -0.30 -0.13 0.04 -0.23 0.18 0.12 -0.04 0.02 0.04 15 6 0.07 -0.06 -0.05 -0.02 -0.02 -0.13 -0.06 -0.06 -0.01 16 1 -0.07 0.16 -0.02 -0.07 0.37 -0.08 0.20 -0.05 -0.03 17 1 -0.12 0.02 0.08 0.08 -0.21 0.18 0.36 -0.37 0.06 22 23 24 A A A Frequencies -- 1262.0171 1284.5685 1301.4927 Red. masses -- 1.3104 1.3629 1.2440 Frc consts -- 1.2296 1.3250 1.2415 IR Inten -- 0.5138 0.1708 0.1725 Raman Activ -- 8.8893 11.9406 7.9258 Depolar (P) -- 0.7497 0.7488 0.7500 Depolar (U) -- 0.8569 0.8564 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 -0.02 0.00 0.03 0.00 0.06 0.00 2 8 -0.04 0.00 -0.01 -0.02 0.00 -0.02 0.00 -0.01 0.00 3 6 0.02 0.00 0.00 0.07 0.02 -0.04 0.01 0.00 -0.04 4 1 -0.34 -0.23 0.04 -0.28 -0.19 0.05 -0.33 -0.19 0.08 5 1 0.43 0.22 -0.07 -0.08 -0.10 -0.01 0.28 0.08 -0.07 6 6 -0.02 0.00 0.08 -0.06 -0.01 -0.02 0.02 -0.03 0.08 7 1 0.05 -0.19 0.07 -0.30 0.24 0.02 -0.22 -0.04 0.10 8 6 0.02 0.00 -0.08 0.06 0.00 0.07 0.00 0.01 0.00 9 1 0.03 0.01 -0.05 0.35 -0.27 0.03 -0.04 0.04 -0.02 10 1 -0.18 0.00 -0.05 0.13 0.00 0.07 0.00 0.52 0.00 11 1 0.11 0.00 0.11 0.03 0.00 0.01 0.00 -0.32 0.00 12 6 -0.02 0.00 0.08 -0.06 0.01 -0.02 -0.02 -0.03 -0.08 13 1 0.03 -0.01 -0.05 0.35 0.27 0.03 0.04 0.04 0.02 14 1 0.05 0.19 0.07 -0.30 -0.24 0.02 0.22 -0.04 -0.10 15 6 0.02 0.00 0.00 0.07 -0.02 -0.04 -0.01 0.00 0.04 16 1 0.43 -0.22 -0.07 -0.08 0.10 -0.01 -0.28 0.08 0.07 17 1 -0.34 0.23 0.04 -0.28 0.19 0.05 0.33 -0.19 -0.08 25 26 27 A A A Frequencies -- 1353.0389 1362.6382 1383.9628 Red. masses -- 1.5043 1.3318 1.4213 Frc consts -- 1.6226 1.4570 1.6039 IR Inten -- 10.9658 2.1282 8.0868 Raman Activ -- 5.5319 12.4420 0.3379 Depolar (P) -- 0.7500 0.7273 0.7500 Depolar (U) -- 0.8571 0.8421 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.02 0.00 0.03 0.00 0.07 0.00 2 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 3 6 -0.09 -0.09 -0.01 0.09 0.05 0.01 -0.01 -0.05 0.00 4 1 0.23 0.11 -0.07 -0.24 -0.15 0.07 0.06 -0.03 -0.06 5 1 0.36 0.19 -0.08 -0.39 -0.17 0.08 0.07 0.03 -0.02 6 6 0.04 0.03 0.00 -0.03 -0.01 0.00 -0.09 0.03 0.02 7 1 -0.31 0.12 0.03 0.36 -0.16 -0.04 0.20 -0.17 -0.01 8 6 0.00 -0.03 0.00 0.01 0.00 -0.04 0.00 0.10 0.00 9 1 0.22 -0.04 -0.09 -0.21 0.08 0.04 0.38 -0.25 0.00 10 1 0.00 -0.13 0.00 -0.14 0.00 -0.03 0.00 -0.17 0.00 11 1 0.00 0.34 0.00 0.02 0.00 -0.01 0.00 -0.60 0.00 12 6 -0.04 0.03 0.00 -0.03 0.01 0.00 0.09 0.03 -0.02 13 1 -0.22 -0.04 0.09 -0.21 -0.08 0.04 -0.38 -0.25 0.00 14 1 0.31 0.12 -0.03 0.36 0.16 -0.04 -0.20 -0.17 0.01 15 6 0.09 -0.09 0.01 0.09 -0.05 0.01 0.01 -0.05 0.00 16 1 -0.36 0.19 0.08 -0.39 0.17 0.08 -0.07 0.03 0.02 17 1 -0.23 0.11 0.07 -0.24 0.15 0.07 -0.06 -0.03 0.06 28 29 30 A A A Frequencies -- 1397.4261 1398.9412 1490.1062 Red. masses -- 1.4680 1.4782 1.0943 Frc consts -- 1.6891 1.7044 1.4316 IR Inten -- 7.6798 0.2270 5.7631 Raman Activ -- 1.4109 3.7995 21.4289 Depolar (P) -- 0.7111 0.7500 0.7500 Depolar (U) -- 0.8312 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 2 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.04 -0.01 0.00 0.04 -0.01 0.02 -0.04 -0.04 4 1 -0.23 -0.09 0.06 -0.14 -0.06 0.00 -0.04 0.15 0.48 5 1 0.03 -0.04 0.00 0.04 -0.07 -0.01 -0.25 0.41 -0.04 6 6 0.11 -0.07 -0.01 0.04 -0.07 -0.02 0.00 0.00 -0.01 7 1 -0.39 0.19 0.05 -0.32 0.27 0.02 -0.05 -0.03 0.00 8 6 -0.06 0.00 0.02 0.00 0.16 0.00 0.00 0.02 0.00 9 1 -0.40 0.21 0.07 -0.03 -0.05 0.04 0.01 -0.03 0.05 10 1 0.04 0.00 0.00 0.00 -0.70 0.00 0.00 -0.06 0.00 11 1 -0.10 0.00 -0.06 0.00 -0.22 0.00 0.00 -0.02 0.00 12 6 0.11 0.07 -0.01 -0.04 -0.07 0.02 0.00 0.00 0.01 13 1 -0.40 -0.21 0.07 0.03 -0.05 -0.04 -0.01 -0.03 -0.05 14 1 -0.39 -0.19 0.05 0.32 0.27 -0.02 0.05 -0.03 0.00 15 6 0.01 -0.04 -0.01 0.00 0.04 0.01 -0.02 -0.04 0.04 16 1 0.03 0.04 0.00 -0.04 -0.07 0.01 0.25 0.41 0.04 17 1 -0.23 0.09 0.06 0.14 -0.06 0.00 0.04 0.15 -0.48 31 32 33 A A A Frequencies -- 1497.9701 1518.6487 1519.6313 Red. masses -- 1.0869 1.0838 1.0912 Frc consts -- 1.4370 1.4728 1.4847 IR Inten -- 6.9543 7.3096 3.7430 Raman Activ -- 7.8325 12.6620 14.1365 Depolar (P) -- 0.7105 0.7369 0.7500 Depolar (U) -- 0.8307 0.8485 0.8571 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 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.05 -0.03 0.01 -0.01 -0.01 0.00 -0.01 0.00 4 1 -0.03 0.14 0.46 -0.01 0.03 0.11 0.00 0.00 0.05 5 1 -0.21 0.42 -0.04 -0.07 0.09 -0.01 -0.02 0.05 0.00 6 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.04 0.04 7 1 -0.04 -0.02 0.00 -0.07 -0.18 -0.01 0.27 0.42 0.01 8 6 0.02 0.00 0.01 -0.07 0.00 -0.04 0.00 0.00 0.00 9 1 0.00 -0.01 0.03 -0.03 -0.05 0.18 0.04 0.11 -0.48 10 1 -0.18 0.00 0.04 0.62 0.00 -0.14 0.00 0.02 0.00 11 1 -0.08 0.00 -0.17 0.26 0.00 0.58 0.00 -0.03 0.00 12 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.04 13 1 0.00 0.01 0.03 -0.03 0.05 0.18 -0.04 0.11 0.48 14 1 -0.04 0.02 0.00 -0.07 0.18 -0.01 -0.27 0.42 -0.01 15 6 0.01 0.05 -0.03 0.01 0.01 -0.01 0.00 -0.01 0.00 16 1 -0.21 -0.42 -0.04 -0.07 -0.09 -0.01 0.02 0.05 0.00 17 1 -0.03 -0.14 0.46 -0.01 -0.03 0.11 0.00 0.00 -0.05 34 35 36 A A A Frequencies -- 1535.3511 1818.5007 3017.1955 Red. masses -- 1.0951 10.9839 1.0694 Frc consts -- 1.5209 21.4010 5.7356 IR Inten -- 1.0307 184.1467 2.0973 Raman Activ -- 3.8549 11.2242 7.9911 Depolar (P) -- 0.4222 0.4586 0.7500 Depolar (U) -- 0.5937 0.6289 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.71 0.00 0.26 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.46 0.00 -0.17 0.00 0.00 0.00 3 6 0.00 0.01 0.00 -0.05 -0.01 -0.02 0.00 -0.02 -0.05 4 1 0.01 -0.01 -0.08 0.20 0.16 0.06 -0.09 0.12 -0.07 5 1 0.03 -0.07 0.01 -0.10 -0.07 0.01 0.07 0.06 0.66 6 6 0.02 0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 7 1 -0.22 -0.41 -0.02 0.05 0.01 0.00 -0.01 0.01 -0.14 8 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.11 0.44 0.01 -0.02 -0.03 0.00 -0.01 0.00 10 1 -0.24 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.00 -0.22 0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.02 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 13 1 -0.01 0.11 0.44 0.01 0.02 -0.03 0.00 -0.01 0.00 14 1 -0.22 0.41 -0.02 0.05 -0.01 0.00 0.01 0.01 0.14 15 6 0.00 -0.01 0.00 -0.05 0.01 -0.02 0.00 -0.02 0.05 16 1 0.03 0.07 0.01 -0.10 0.07 0.01 -0.07 0.06 -0.66 17 1 0.01 0.01 -0.08 0.20 -0.16 0.06 0.09 0.12 0.07 37 38 39 A A A Frequencies -- 3023.9011 3024.8538 3037.6370 Red. masses -- 1.0688 1.0702 1.0628 Frc consts -- 5.7580 5.7696 5.7781 IR Inten -- 13.0559 17.4459 20.3828 Raman Activ -- 84.3727 218.2316 22.5253 Depolar (P) -- 0.1983 0.1749 0.7500 Depolar (U) -- 0.3309 0.2978 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 -0.01 -0.01 4 1 -0.09 0.12 -0.06 -0.02 0.03 -0.01 -0.04 0.06 -0.03 5 1 0.07 0.05 0.62 0.02 0.02 0.21 0.01 0.01 0.10 6 6 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.02 -0.04 7 1 -0.01 0.00 -0.08 -0.02 0.01 -0.26 0.06 -0.01 0.61 8 6 0.02 0.00 0.02 -0.03 0.00 -0.06 0.00 0.00 0.00 9 1 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.17 -0.27 -0.11 10 1 -0.05 0.00 -0.33 0.13 0.00 0.82 0.00 0.00 0.00 11 1 -0.13 0.00 0.08 0.23 0.00 -0.13 0.00 0.01 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.02 0.04 13 1 0.01 0.00 0.00 -0.02 0.02 0.00 0.17 -0.27 0.11 14 1 -0.01 0.00 -0.08 -0.02 -0.01 -0.26 -0.06 -0.01 -0.61 15 6 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 -0.01 0.01 16 1 0.07 -0.05 0.62 0.02 -0.02 0.21 -0.01 0.01 -0.10 17 1 -0.09 -0.12 -0.06 -0.02 -0.03 -0.01 0.04 0.06 0.03 40 41 42 A A A Frequencies -- 3040.0030 3079.3186 3081.6821 Red. masses -- 1.0615 1.0930 1.1010 Frc consts -- 5.7798 6.1064 6.1604 IR Inten -- 42.4989 50.2686 38.8690 Raman Activ -- 53.3896 153.6761 68.7211 Depolar (P) -- 0.2461 0.2100 0.7500 Depolar (U) -- 0.3950 0.3472 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 0.07 -0.03 0.01 -0.01 0.01 -0.02 0.03 -0.01 5 1 0.01 0.01 0.13 0.00 0.00 0.03 0.01 0.01 0.07 6 6 0.01 0.03 -0.03 -0.01 -0.02 -0.01 -0.03 -0.04 -0.04 7 1 0.05 -0.01 0.53 0.00 0.00 -0.01 0.02 -0.02 0.31 8 6 -0.03 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 0.00 9 1 -0.18 -0.30 -0.11 0.16 0.27 0.09 0.31 0.51 0.17 10 1 0.02 0.00 0.14 -0.05 0.00 -0.25 0.00 0.00 0.00 11 1 0.28 0.00 -0.15 0.76 0.00 -0.37 0.00 0.00 0.00 12 6 0.01 -0.03 -0.03 -0.01 0.02 -0.01 0.03 -0.04 0.04 13 1 -0.18 0.30 -0.11 0.16 -0.27 0.09 -0.31 0.51 -0.17 14 1 0.05 0.01 0.53 0.00 0.00 -0.01 -0.02 -0.02 -0.31 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.13 0.00 0.00 0.03 -0.01 0.01 -0.07 17 1 -0.04 -0.07 -0.03 0.01 0.01 0.01 0.02 0.03 0.01 43 44 45 A A A Frequencies -- 3086.4894 3117.5422 3118.8556 Red. masses -- 1.1039 1.0939 1.0947 Frc consts -- 6.1957 6.2640 6.2741 IR Inten -- 55.0318 22.4184 17.7459 Raman Activ -- 91.0220 74.8116 109.8877 Depolar (P) -- 0.4854 0.7500 0.2252 Depolar (U) -- 0.6536 0.8571 0.3677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.03 0.04 -0.03 0.03 -0.04 0.03 4 1 -0.03 0.05 -0.02 0.37 -0.53 0.22 -0.37 0.53 -0.22 5 1 0.01 0.01 0.08 0.01 0.02 0.16 -0.01 -0.02 -0.17 6 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.03 -0.02 0.36 0.00 0.00 0.05 0.00 0.00 -0.07 8 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.26 0.42 0.14 0.00 0.00 0.00 0.01 0.01 0.00 10 1 0.06 0.00 0.30 0.00 0.00 0.00 0.00 0.00 -0.02 11 1 -0.26 0.00 0.13 0.00 0.00 0.00 0.02 0.00 -0.01 12 6 -0.02 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.26 -0.42 0.14 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.03 0.02 0.36 0.00 0.00 -0.05 0.00 0.00 -0.07 15 6 0.00 0.01 0.00 0.03 0.04 0.03 0.03 0.04 0.03 16 1 0.01 -0.01 0.08 -0.01 0.02 -0.16 -0.01 0.02 -0.17 17 1 -0.03 -0.05 -0.02 -0.37 -0.53 -0.22 -0.37 -0.53 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 Molecular mass: 98.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 431.05430 730.216701043.03813 X 0.99994 0.00000 -0.01120 Y 0.00000 1.00000 0.00000 Z 0.01120 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20093 0.11861 0.08304 Rotational constants (GHZ): 4.18681 2.47151 1.73027 Zero-point vibrational energy 398287.7 (Joules/Mol) 95.19305 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.94 262.04 441.69 581.28 595.23 (Kelvin) 686.39 704.33 942.97 1081.90 1105.17 1214.33 1270.64 1298.65 1332.79 1448.43 1484.41 1543.70 1562.83 1645.00 1651.12 1796.67 1815.76 1848.21 1872.56 1946.72 1960.53 1991.21 2010.58 2012.76 2143.93 2155.24 2184.99 2186.41 2209.03 2616.41 4341.07 4350.71 4352.08 4370.48 4373.88 4430.45 4433.85 4440.76 4485.44 4487.33 Zero-point correction= 0.151700 (Hartree/Particle) Thermal correction to Energy= 0.158173 Thermal correction to Enthalpy= 0.159117 Thermal correction to Gibbs Free Energy= 0.121302 Sum of electronic and zero-point Energies= -309.739555 Sum of electronic and thermal Energies= -309.733081 Sum of electronic and thermal Enthalpies= -309.732137 Sum of electronic and thermal Free Energies= -309.769953 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.255 24.732 79.589 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.660 Rotational 0.889 2.981 27.287 Vibrational 97.478 18.770 12.642 Vibration 1 0.603 1.953 3.565 Vibration 2 0.630 1.864 2.307 Vibration 3 0.697 1.660 1.379 Vibration 4 0.769 1.461 0.948 Vibration 5 0.777 1.440 0.914 Vibration 6 0.834 1.301 0.718 Vibration 7 0.845 1.273 0.685 Q Log10(Q) Ln(Q) Total Bot 0.160405D-55 -55.794783 -128.472235 Total V=0 0.959676D+14 13.982125 32.195032 Vib (Bot) 0.204856D-68 -68.688551 -158.161234 Vib (Bot) 1 0.217430D+01 0.337320 0.776708 Vib (Bot) 2 0.110199D+01 0.042178 0.097119 Vib (Bot) 3 0.617032D+00 -0.209692 -0.482834 Vib (Bot) 4 0.439870D+00 -0.356675 -0.821275 Vib (Bot) 5 0.426460D+00 -0.370122 -0.852237 Vib (Bot) 6 0.351452D+00 -0.454134 -1.045682 Vib (Bot) 7 0.338842D+00 -0.470002 -1.082220 Vib (V=0) 0.122562D+02 1.088356 2.506032 Vib (V=0) 1 0.273105D+01 0.436330 1.004687 Vib (V=0) 2 0.171012D+01 0.233026 0.536562 Vib (V=0) 3 0.129418D+01 0.111996 0.257881 Vib (V=0) 4 0.116595D+01 0.066679 0.153534 Vib (V=0) 5 0.115717D+01 0.063396 0.145975 Vib (V=0) 6 0.111116D+01 0.045777 0.105406 Vib (V=0) 7 0.110400D+01 0.042968 0.098939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381751D+08 7.581780 17.457695 Rotational 0.205111D+06 5.311988 12.231305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000056 0.000011160 -0.000088245 2 8 -0.000000130 0.000008146 0.000053196 3 6 0.000005214 -0.000019900 0.000030921 4 1 -0.000005817 0.000003211 -0.000003744 5 1 0.000000198 0.000007390 0.000002203 6 6 -0.000008283 0.000017578 -0.000026609 7 1 0.000003163 -0.000004628 0.000002516 8 6 0.000000262 -0.000009918 0.000010429 9 1 -0.000005879 -0.000004003 0.000005130 10 1 0.000000050 -0.000002264 -0.000001345 11 1 0.000000101 -0.000006889 0.000005298 12 6 0.000007437 0.000017802 -0.000026546 13 1 0.000006114 -0.000003781 0.000005149 14 1 -0.000002991 -0.000004731 0.000002510 15 6 -0.000004568 -0.000020001 0.000030536 16 1 -0.000000484 0.000007368 0.000002268 17 1 0.000005669 0.000003459 -0.000003666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088245 RMS 0.000017964 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000011( 18) -0.000088( 35) 2 O 0.000000( 2) 0.000008( 19) 0.000053( 36) 3 C 0.000005( 3) -0.000020( 20) 0.000031( 37) 4 H -0.000006( 4) 0.000003( 21) -0.000004( 38) 5 H 0.000000( 5) 0.000007( 22) 0.000002( 39) 6 C -0.000008( 6) 0.000018( 23) -0.000027( 40) 7 H 0.000003( 7) -0.000005( 24) 0.000003( 41) 8 C 0.000000( 8) -0.000010( 25) 0.000010( 42) 9 H -0.000006( 9) -0.000004( 26) 0.000005( 43) 10 H 0.000000( 10) -0.000002( 27) -0.000001( 44) 11 H 0.000000( 11) -0.000007( 28) 0.000005( 45) 12 C 0.000007( 12) 0.000018( 29) -0.000027( 46) 13 H 0.000006( 13) -0.000004( 30) 0.000005( 47) 14 H -0.000003( 14) -0.000005( 31) 0.000003( 48) 15 C -0.000005( 15) -0.000020( 32) 0.000031( 49) 16 H 0.000000( 16) 0.000007( 33) 0.000002( 50) 17 H 0.000006( 17) 0.000003( 34) -0.000004( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000088245 RMS 0.000017964 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 --- 0.00172 0.00242 0.00633 0.01369 0.01799 Eigenvalues --- 0.01893 0.04172 0.04322 0.04471 0.04745 Eigenvalues --- 0.04750 0.05097 0.05098 0.05428 0.06563 Eigenvalues --- 0.06709 0.07645 0.07712 0.08812 0.10276 Eigenvalues --- 0.10915 0.13764 0.14124 0.15683 0.16784 Eigenvalues --- 0.19196 0.20573 0.24970 0.28744 0.35763 Eigenvalues --- 0.37247 0.49876 0.51684 0.61171 0.62886 Eigenvalues --- 0.67273 0.74465 0.76712 0.77409 0.82704 Eigenvalues --- 0.83648 0.86286 0.87854 0.92218 1.67332 Angle between quadratic step and forces= 74.96 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000012 -0.000016 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 Y1 -0.74519 0.00001 0.00000 -0.00004 -0.00005 -0.74524 Z1 2.06605 -0.00009 0.00000 -0.00016 -0.00018 2.06588 X2 0.01122 0.00000 0.00000 0.00000 0.00001 0.01123 Y2 -0.60144 0.00001 0.00000 -0.00013 -0.00014 -0.60158 Z2 4.36021 0.00005 0.00000 -0.00008 -0.00009 4.36012 X3 2.44717 0.00001 0.00000 0.00004 0.00004 2.44721 Y3 -0.79711 -0.00002 0.00000 0.00001 0.00000 -0.79711 Z3 0.52396 0.00003 0.00000 0.00004 0.00002 0.52398 X4 4.03993 -0.00001 0.00000 -0.00009 -0.00009 4.03984 Y4 -0.45192 0.00000 0.00000 0.00021 0.00019 -0.45173 Z4 1.79588 0.00000 0.00000 0.00012 0.00010 1.79598 X5 2.66071 0.00000 0.00000 0.00024 0.00024 2.66095 Y5 -2.71804 0.00001 0.00000 0.00006 0.00005 -2.71799 Z5 -0.24741 0.00000 0.00000 0.00004 0.00002 -0.24739 X6 2.37277 -0.00001 0.00000 -0.00001 -0.00001 2.37277 Y6 1.10356 0.00002 0.00000 0.00004 0.00003 1.10358 Z6 -1.68799 -0.00003 0.00000 -0.00003 -0.00005 -1.68804 X7 2.41801 0.00000 0.00000 0.00006 0.00006 2.41807 Y7 3.03455 0.00000 0.00000 0.00000 -0.00001 3.03454 Z7 -0.92506 0.00000 0.00000 0.00003 0.00002 -0.92505 X8 -0.01443 0.00000 0.00000 0.00000 0.00000 -0.01443 Y8 0.76967 -0.00001 0.00000 -0.00004 -0.00005 0.76962 Z8 -3.30244 0.00001 0.00000 0.00005 0.00004 -3.30241 X9 4.07655 -0.00001 0.00000 -0.00004 -0.00004 4.07652 Y9 0.88809 0.00000 0.00000 -0.00003 -0.00005 0.88804 Z9 -2.84794 0.00001 0.00000 -0.00002 -0.00003 -2.84798 X10 0.02086 0.00000 0.00000 0.00000 0.00000 0.02086 Y10 -1.09847 0.00000 0.00000 -0.00006 -0.00007 -1.09853 Z10 -4.21420 0.00000 0.00000 0.00008 0.00006 -4.21414 X11 -0.04086 0.00000 0.00000 0.00000 0.00000 -0.04086 Y11 2.17177 -0.00001 0.00000 -0.00010 -0.00011 2.17166 Z11 -4.82920 0.00001 0.00000 0.00002 0.00000 -4.82920 X12 -2.41263 0.00001 0.00000 0.00001 0.00001 -2.41263 Y12 1.01322 0.00002 0.00000 0.00004 0.00003 1.01325 Z12 -1.68813 -0.00003 0.00000 -0.00004 -0.00005 -1.68818 X13 -4.10700 0.00001 0.00000 0.00004 0.00004 -4.10696 Y13 0.73361 0.00000 0.00000 -0.00004 -0.00005 0.73356 Z13 -2.84818 0.00001 0.00000 -0.00002 -0.00004 -2.84821 X14 -2.53075 0.00000 0.00000 -0.00007 -0.00007 -2.53082 Y14 2.94113 0.00000 0.00000 0.00000 -0.00001 2.94111 Z14 -0.92520 0.00000 0.00000 0.00003 0.00001 -0.92519 X15 -2.41537 0.00000 0.00000 -0.00004 -0.00004 -2.41541 Y15 -0.88891 -0.00002 0.00000 0.00001 0.00000 -0.88891 Z15 0.52381 0.00003 0.00000 0.00004 0.00003 0.52384 X16 -2.55621 0.00000 0.00000 -0.00025 -0.00025 -2.55645 Y16 -2.81653 0.00001 0.00000 0.00005 0.00004 -2.81649 Z16 -0.24757 0.00000 0.00000 0.00005 0.00003 -0.24754 X17 -4.02010 0.00001 0.00000 0.00009 0.00009 -4.02001 Y17 -0.60409 0.00000 0.00000 0.00022 0.00021 -0.60388 Z17 1.79564 0.00000 0.00000 0.00012 0.00011 1.79575 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.011317D-08 Optimization completed. -- Stationary point found. 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POINCARE Job cpu time: 0 days 1 hours 3 minutes 21.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 11:33:17 2010.