Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5452. 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 16-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; ----------------------------------- Morpholine (Tetrahydro-1,4-oxazine) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.08425 -0.58952 -0.71185 C -1.07248 -0.57733 0.71149 C 0.35714 -0.56454 1.24984 N 1.04407 0.61201 0.71082 C 1.04981 0.58113 -0.754 C -0.39741 0.5392 -1.24141 H -1.61167 0.30781 1.08706 H -1.60474 -1.47837 1.03151 H 0.3414 -0.50269 2.34471 H 0.84621 -1.51645 0.96763 H 1.99791 0.65098 1.06283 H 1.54311 1.48492 -1.13171 H 1.58334 -0.29726 -1.16477 H -0.44251 0.44387 -2.33066 H -0.90988 1.46852 -0.94312 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 8 0 -1.084253 -0.589520 -0.711849 2 6 0 -1.072484 -0.577331 0.711488 3 6 0 0.357136 -0.564537 1.249837 4 7 0 1.044075 0.612009 0.710824 5 6 0 1.049814 0.581133 -0.753996 6 6 0 -0.397412 0.539195 -1.241407 7 1 0 -1.611665 0.307814 1.087058 8 1 0 -1.604737 -1.478371 1.031512 9 1 0 0.341395 -0.502694 2.344715 10 1 0 0.846209 -1.516445 0.967634 11 1 0 1.997914 0.650976 1.062826 12 1 0 1.543107 1.484918 -1.131710 13 1 0 1.583339 -0.297262 -1.164767 14 1 0 -0.442507 0.443874 -2.330656 15 1 0 -0.909884 1.468522 -0.943123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.423438 0.000000 3 C 2.434428 1.527676 0.000000 4 N 2.827977 2.427828 1.465155 0.000000 5 C 2.434430 2.827337 2.409919 1.465157 0.000000 6 C 1.423439 2.348649 2.827342 2.427837 1.527676 7 H 2.078326 1.102384 2.159553 2.699452 3.247716 8 H 2.024912 1.094341 2.175248 3.389503 3.804766 9 H 3.373810 2.161493 1.096736 2.099028 3.358355 10 H 2.721496 2.151495 1.106780 2.153002 2.721268 11 H 3.766703 3.325585 2.050511 1.017464 2.050515 12 H 3.373810 3.806778 3.358356 2.099032 1.096736 13 H 2.721506 3.263766 2.721272 2.153003 1.106779 14 H 2.024914 3.270225 3.804767 3.389513 2.175251 15 H 2.078324 2.636227 3.247729 2.699465 2.159548 6 7 8 9 10 6 C 0.000000 7 H 2.636228 0.000000 8 H 3.270224 1.787062 0.000000 9 H 3.806788 2.460298 2.542415 0.000000 10 H 3.263757 3.063222 2.452074 1.782941 0.000000 11 H 3.325593 3.625935 4.184996 2.391286 2.456257 12 H 2.161490 4.032504 4.834204 4.180938 3.728416 13 H 2.151490 3.955361 4.047529 3.728416 2.564547 14 H 1.094341 3.614722 4.043511 4.834210 4.047512 15 H 1.102384 2.441593 3.614718 4.032527 3.955362 11 12 13 14 15 11 H 0.000000 12 H 2.391296 0.000000 13 H 2.456257 1.782940 0.000000 14 H 4.185004 2.542421 2.452067 0.000000 15 H 3.625949 2.460284 3.063214 1.787062 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000116 -1.394648 0.291247 2 6 0 -1.174259 -0.756103 -0.197918 3 6 0 -1.205020 0.718577 0.199783 4 7 0 -0.000119 1.365030 -0.326515 5 6 0 1.204899 0.718781 0.199774 6 6 0 1.174390 -0.755910 -0.197908 7 1 0 -1.220720 -0.838798 -1.296214 8 1 0 -2.021646 -1.297272 0.234116 9 1 0 -2.090571 1.201273 -0.231069 10 1 0 -1.282333 0.782560 1.302004 11 1 0 -0.000203 2.353274 -0.084430 12 1 0 2.090366 1.201621 -0.231090 13 1 0 1.282214 0.782785 1.301993 14 1 0 2.021865 -1.296934 0.234137 15 1 0 1.220873 -0.838603 -1.296202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9069508 4.6119658 2.6710633 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 0.000218794923 -2.635502692329 0.550376805379 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 O1 Shell 2 SP 3 bf 2 - 5 0.000218794923 -2.635502692329 0.550376805379 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 O1 Shell 3 SP 1 bf 6 - 9 0.000218794923 -2.635502692329 0.550376805379 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 0.000218794923 -2.635502692329 0.550376805379 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.219027621154 -1.428828522459 -0.374009975735 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 C2 Shell 6 SP 3 bf 17 - 20 -2.219027621154 -1.428828522459 -0.374009975735 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 C2 Shell 7 SP 1 bf 21 - 24 -2.219027621154 -1.428828522459 -0.374009975735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.219027621154 -1.428828522459 -0.374009975735 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.277158474704 1.357914108924 0.377535013321 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 -2.277158474704 1.357914108924 0.377535013321 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 -2.277158474704 1.357914108924 0.377535013321 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.277158474704 1.357914108924 0.377535013321 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 13 S 6 bf 46 - 46 -0.000223990033 2.579532575645 -0.617024815698 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N4 Shell 14 SP 3 bf 47 - 50 -0.000223990033 2.579532575645 -0.617024815698 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N4 Shell 15 SP 1 bf 51 - 54 -0.000223990033 2.579532575645 -0.617024815698 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 16 D 1 bf 55 - 60 -0.000223990033 2.579532575645 -0.617024815698 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.276929128157 1.358298477220 0.377518348021 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 C5 Shell 18 SP 3 bf 62 - 65 2.276929128157 1.358298477220 0.377518348021 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 C5 Shell 19 SP 1 bf 66 - 69 2.276929128157 1.358298477220 0.377518348021 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.276929128157 1.358298477220 0.377518348021 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.219275791326 -1.428461951219 -0.373991899799 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 22 SP 3 bf 77 - 80 2.219275791326 -1.428461951219 -0.373991899799 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 23 SP 1 bf 81 - 84 2.219275791326 -1.428461951219 -0.373991899799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.219275791326 -1.428461951219 -0.373991899799 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.306826255959 -1.585099101696 -2.449488827410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.306826255959 -1.585099101696 -2.449488827410 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.820357744265 -2.451488644287 0.442415745234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.820357744265 -2.451488644287 0.442415745234 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.950607549607 2.270077431978 -0.436656216871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.950607549607 2.270077431978 -0.436656216871 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.423258228850 1.478823947414 2.460430215564 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.423258228850 1.478823947414 2.460430215564 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.000384342680 4.447043797196 -0.159549641433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.000384342680 4.447043797196 -0.159549641433 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.950219296007 2.270734313373 -0.436697241890 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 3.950219296007 2.270734313373 -0.436697241890 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.423032697128 1.479249501812 2.460409282234 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 2.423032697128 1.479249501812 2.460409282234 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.820770455640 -2.450849704494 0.442454460715 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 3.820770455640 -2.450849704494 0.442454460715 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 2.307116301686 -1.584730706973 -2.449467424146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 2.307116301686 -1.584730706973 -2.449467424146 0.1612777588D+00 0.1000000000D+01 There are 108 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. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 262.8106655966 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 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) 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) 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) = -287.793452121 A.U. after 13 cycles Convg = 0.7654D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 108 NOA= 24 NOB= 24 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.71D-15 Conv= 1.00D-12. Inverted reduced A of dimension 250 with in-core refinement. Isotropic polarizability for W= 0.000000 51.08 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14050 -14.31962 -10.22406 -10.22405 -10.20619 Alpha occ. eigenvalues -- -10.20618 -1.02696 -0.89913 -0.76450 -0.67865 Alpha occ. eigenvalues -- -0.64269 -0.56244 -0.51814 -0.46752 -0.45961 Alpha occ. eigenvalues -- -0.44266 -0.42275 -0.40779 -0.38908 -0.35230 Alpha occ. eigenvalues -- -0.34756 -0.29945 -0.25002 -0.22241 Alpha virt. eigenvalues -- 0.08208 0.11707 0.12683 0.13367 0.15254 Alpha virt. eigenvalues -- 0.16957 0.17183 0.17842 0.18027 0.18668 Alpha virt. eigenvalues -- 0.21808 0.24134 0.25724 0.25942 0.28141 Alpha virt. eigenvalues -- 0.52190 0.54993 0.55045 0.57038 0.57431 Alpha virt. eigenvalues -- 0.58444 0.58553 0.64337 0.64443 0.66454 Alpha virt. eigenvalues -- 0.77939 0.79595 0.81524 0.81800 0.83519 Alpha virt. eigenvalues -- 0.85224 0.86517 0.87015 0.91435 0.93278 Alpha virt. eigenvalues -- 0.93321 0.95800 0.96313 1.03397 1.03766 Alpha virt. eigenvalues -- 1.10757 1.18580 1.26900 1.35244 1.38631 Alpha virt. eigenvalues -- 1.41198 1.45211 1.45219 1.62213 1.63397 Alpha virt. eigenvalues -- 1.64813 1.72736 1.76854 1.83492 1.86357 Alpha virt. eigenvalues -- 1.92492 1.96285 2.00647 2.01657 2.06715 Alpha virt. eigenvalues -- 2.07944 2.12018 2.13186 2.18032 2.25458 Alpha virt. eigenvalues -- 2.28445 2.35688 2.40250 2.44183 2.45296 Alpha virt. eigenvalues -- 2.45302 2.54593 2.65249 2.70739 2.71899 Alpha virt. eigenvalues -- 2.77475 2.80418 2.94262 3.87085 3.98426 Alpha virt. eigenvalues -- 4.19760 4.31525 4.47654 4.51879 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14050 -14.31962 -10.22406 -10.22405 -10.20619 1 1 O 1S 0.99273 0.00000 0.00000 -0.00014 0.00000 2 2S 0.02582 -0.00001 0.00000 -0.00018 0.00000 3 2PX 0.00000 0.00000 -0.00013 0.00000 -0.00003 4 2PY 0.00076 0.00001 0.00000 -0.00001 0.00000 5 2PZ -0.00057 0.00001 0.00000 -0.00003 0.00000 6 3S 0.01254 0.00009 0.00005 0.00282 0.00001 7 3PX 0.00000 0.00000 0.00091 -0.00002 -0.00049 8 3PY 0.00024 0.00001 0.00000 -0.00009 0.00000 9 3PZ -0.00018 -0.00003 0.00001 0.00044 0.00000 10 4XX -0.00821 -0.00001 -0.00001 -0.00076 0.00000 11 4YY -0.00816 -0.00001 -0.00001 -0.00029 0.00000 12 4ZZ -0.00815 0.00001 0.00000 -0.00016 0.00000 13 4XY 0.00000 0.00000 -0.00030 0.00001 0.00000 14 4XZ 0.00000 0.00000 0.00028 -0.00001 -0.00004 15 4YZ 0.00006 0.00000 0.00000 0.00028 0.00000 16 2 C 1S 0.00000 0.00000 -0.68984 0.71436 0.00436 17 2S 0.00020 0.00005 -0.03503 0.03537 0.00074 18 2PX 0.00028 0.00000 -0.00056 0.00048 0.00001 19 2PY -0.00018 -0.00001 0.00005 -0.00016 -0.00001 20 2PZ 0.00017 0.00000 -0.00002 0.00022 -0.00004 21 3S -0.00152 0.00008 0.01486 -0.01135 -0.00613 22 3PX -0.00070 -0.00013 0.00215 0.00042 -0.00089 23 3PY 0.00080 -0.00006 0.00218 -0.00087 -0.00236 24 3PZ -0.00050 -0.00004 -0.00059 -0.00062 -0.00067 25 4XX 0.00019 -0.00002 0.00609 -0.00617 0.00012 26 4YY 0.00013 -0.00005 0.00610 -0.00651 0.00026 27 4ZZ 0.00006 -0.00002 0.00600 -0.00641 0.00009 28 4XY -0.00013 -0.00003 0.00003 -0.00005 -0.00005 29 4XZ 0.00011 0.00000 0.00004 0.00001 -0.00004 30 4YZ -0.00006 0.00000 0.00008 -0.00007 0.00003 31 3 C 1S 0.00002 0.00000 -0.00405 0.00429 -0.69256 32 2S 0.00015 0.00010 0.00028 -0.00002 -0.03542 33 2PX 0.00000 0.00023 0.00000 -0.00005 -0.00037 34 2PY -0.00004 0.00011 0.00003 0.00012 0.00000 35 2PZ -0.00001 -0.00013 0.00000 0.00002 0.00000 36 3S -0.00040 0.00000 -0.00577 0.00315 0.01610 37 3PX -0.00010 -0.00001 -0.00088 -0.00012 0.00227 38 3PY 0.00020 0.00002 0.00204 -0.00183 -0.00179 39 3PZ 0.00026 0.00029 0.00108 -0.00020 -0.00016 40 4XX -0.00002 0.00006 0.00018 -0.00019 0.00615 41 4YY -0.00002 0.00001 0.00034 -0.00027 0.00615 42 4ZZ 0.00002 0.00000 0.00017 -0.00016 0.00604 43 4XY 0.00004 0.00006 0.00006 0.00000 -0.00001 44 4XZ -0.00001 -0.00005 0.00003 0.00002 -0.00009 45 4YZ -0.00003 -0.00002 0.00001 -0.00007 0.00004 46 4 N 1S -0.00002 0.99272 0.00000 -0.00004 0.00000 47 2S -0.00006 0.03471 0.00000 -0.00022 0.00000 48 2PX 0.00000 0.00000 -0.00007 0.00000 -0.00017 49 2PY 0.00001 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0.00018 70 4XX -0.00002 0.00006 -0.00019 -0.00018 -0.00632 71 4YY -0.00002 0.00001 -0.00035 -0.00026 -0.00633 72 4ZZ 0.00002 0.00000 -0.00017 -0.00016 -0.00621 73 4XY -0.00004 -0.00006 0.00006 0.00000 -0.00001 74 4XZ 0.00001 0.00005 0.00003 -0.00002 -0.00009 75 4YZ -0.00003 -0.00002 -0.00002 -0.00007 -0.00004 76 6 C 1S 0.00000 0.00000 0.71451 0.68968 -0.00448 77 2S 0.00020 0.00005 0.03625 0.03412 -0.00075 78 2PX -0.00028 0.00000 -0.00058 -0.00046 0.00001 79 2PY -0.00018 -0.00001 -0.00005 -0.00016 0.00001 80 2PZ 0.00017 0.00000 0.00003 0.00022 0.00004 81 3S -0.00152 0.00008 -0.01525 -0.01082 0.00622 82 3PX 0.00070 0.00013 0.00213 -0.00050 -0.00088 83 3PY 0.00080 -0.00006 -0.00221 -0.00079 0.00240 84 3PZ -0.00050 -0.00004 0.00056 -0.00064 0.00067 85 4XX 0.00019 -0.00002 -0.00630 -0.00595 -0.00012 86 4YY 0.00013 -0.00005 -0.00632 -0.00629 -0.00027 87 4ZZ 0.00006 -0.00002 -0.00623 -0.00620 -0.00010 88 4XY 0.00013 0.00003 0.00004 0.00004 -0.00005 89 4XZ -0.00011 0.00000 0.00004 -0.00001 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0.00002 -0.00060 -0.00071 0.00000 0.00032 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00017 0.00067 0.00005 0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00008 -0.00003 -0.00006 -0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00003 0.00055 0.00000 101 12 H 1S 0.00000 -0.00016 -0.00002 -0.00032 0.00000 102 2S 0.00016 -0.00270 -0.00047 -0.00548 0.00001 103 13 H 1S 0.00000 -0.00016 -0.00001 -0.00033 -0.00025 104 2S 0.00019 -0.00332 -0.00005 -0.00480 -0.00483 105 14 H 1S -0.00181 0.03068 0.05786 0.02563 0.01720 106 2S -0.00106 0.01527 0.03334 0.01728 0.01146 107 15 H 1S -0.00170 0.02850 -0.00004 0.00063 0.09738 108 2S -0.00042 0.00781 -0.00008 0.00064 0.06263 81 82 83 84 85 81 3S 0.26927 82 3PX 0.00000 0.06370 83 3PY 0.00000 0.00000 0.05910 84 3PZ 0.00000 0.00000 0.00000 0.06983 85 4XX -0.00193 0.00000 0.00000 0.00000 0.00230 86 4YY -0.00332 0.00000 0.00000 0.00000 -0.00013 87 4ZZ 0.00072 0.00000 0.00000 0.00000 -0.00035 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00026 -0.00018 -0.00003 -0.00070 0.00000 92 2S -0.00355 -0.00116 -0.00009 -0.00209 -0.00015 93 8 H 1S 0.00013 0.00033 0.00003 0.00000 0.00000 94 2S 0.00110 0.00333 0.00024 -0.00001 0.00000 95 9 H 1S 0.00001 -0.00001 0.00001 0.00000 0.00000 96 2S 0.00019 -0.00026 0.00018 0.00000 0.00000 97 10 H 1S -0.00009 0.00005 -0.00004 0.00007 0.00000 98 2S -0.00177 0.00084 -0.00025 0.00083 -0.00001 99 11 H 1S 0.00015 -0.00003 0.00036 0.00000 0.00000 100 2S 0.00156 -0.00007 0.00278 0.00000 -0.00001 101 12 H 1S -0.00238 0.00058 -0.00084 0.00002 0.00001 102 2S -0.00751 0.00149 -0.00352 0.00004 0.00033 103 13 H 1S -0.00257 -0.00021 -0.00330 -0.00086 0.00000 104 2S -0.01282 -0.00053 -0.00906 -0.00316 -0.00014 105 14 H 1S 0.03639 0.03482 0.01248 0.00850 0.00229 106 2S 0.01586 0.02935 0.01351 0.00943 0.00340 107 15 H 1S 0.03899 0.00010 0.00014 0.05282 -0.00117 108 2S 0.00983 -0.00007 0.00031 0.04447 -0.00337 86 87 88 89 90 86 4YY 0.00179 87 4ZZ -0.00031 0.00252 88 4XY 0.00000 0.00000 0.00226 89 4XZ 0.00000 0.00000 0.00000 0.00158 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00006 0.00019 0.00000 -0.00007 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00002 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S 0.00004 0.00000 0.00006 0.00000 0.00000 102 2S -0.00015 -0.00005 0.00019 0.00000 0.00001 103 13 H 1S -0.00001 0.00005 0.00000 0.00000 0.00008 104 2S -0.00050 0.00101 0.00000 0.00000 0.00024 105 14 H 1S -0.00069 -0.00084 0.00300 0.00190 0.00053 106 2S -0.00096 -0.00191 0.00060 0.00039 0.00010 107 15 H 1S -0.00117 0.00839 0.00000 0.00006 0.00010 108 2S -0.00344 0.00872 0.00000 0.00003 0.00001 91 92 93 94 95 91 7 H 1S 0.21791 92 2S 0.11796 0.18783 93 8 H 1S -0.00051 -0.00787 0.21917 94 2S -0.00759 -0.02165 0.11108 0.14698 95 9 H 1S -0.00001 -0.00060 0.00000 -0.00015 0.21701 96 2S -0.00018 -0.00048 -0.00005 0.00026 0.11362 97 10 H 1S 0.00000 0.00045 -0.00001 -0.00030 -0.00053 98 2S 0.00045 0.00652 -0.00072 -0.00101 -0.00875 99 11 H 1S 0.00000 -0.00001 0.00000 -0.00001 -0.00001 100 2S 0.00000 -0.00026 0.00000 -0.00020 -0.00048 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00005 0.00000 0.00001 0.00000 103 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 104 2S 0.00000 0.00049 0.00000 0.00007 -0.00001 105 14 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 106 2S 0.00001 -0.00008 -0.00001 -0.00018 0.00000 107 15 H 1S 0.00000 0.00112 0.00000 0.00001 0.00000 108 2S 0.00112 0.01246 -0.00001 -0.00008 0.00000 96 97 98 99 100 96 2S 0.15854 97 10 H 1S -0.00812 0.21639 98 2S -0.02484 0.12222 0.20337 99 11 H 1S -0.00073 -0.00001 -0.00066 0.21204 100 2S -0.00294 -0.00032 -0.00325 0.08234 0.09391 101 12 H 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00048 102 2S -0.00013 0.00000 -0.00020 -0.00073 -0.00294 103 13 H 1S 0.00000 0.00000 0.00092 -0.00001 -0.00032 104 2S -0.00020 0.00092 0.01146 -0.00066 -0.00325 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00001 0.00000 0.00007 -0.00001 -0.00020 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00005 0.00001 0.00049 -0.00001 -0.00026 101 102 103 104 105 101 12 H 1S 0.21701 102 2S 0.11362 0.15854 103 13 H 1S -0.00053 -0.00812 0.21639 104 2S -0.00875 -0.02484 0.12222 0.20337 105 14 H 1S 0.00000 -0.00005 -0.00001 -0.00072 0.21917 106 2S -0.00015 0.00026 -0.00030 -0.00101 0.11108 107 15 H 1S -0.00001 -0.00018 0.00000 0.00045 -0.00051 108 2S -0.00060 -0.00048 0.00045 0.00652 -0.00787 106 107 108 106 2S 0.14698 107 15 H 1S -0.00759 0.21791 108 2S -0.02165 0.11796 0.18783 Gross orbital populations: 1 1 1 O 1S 1.99238 2 2S 0.89698 3 2PX 0.79777 4 2PY 1.03424 5 2PZ 1.07968 6 3S 0.99514 7 3PX 0.37413 8 3PY 0.63327 9 3PZ 0.65421 10 4XX 0.01300 11 4YY -0.00847 12 4ZZ -0.01169 13 4XY 0.00901 14 4XZ 0.00662 15 4YZ 0.00442 16 2 C 1S 1.99212 17 2S 0.69296 18 2PX 0.62737 19 2PY 0.69974 20 2PZ 0.72525 21 3S 0.52645 22 3PX 0.20227 23 3PY 0.21526 24 3PZ 0.29164 25 4XX 0.00676 26 4YY -0.00078 27 4ZZ 0.00946 28 4XY 0.01657 29 4XZ 0.01126 30 4YZ 0.00660 31 3 C 1S 1.99213 32 2S 0.68707 33 2PX 0.67042 34 2PY 0.70424 35 2PZ 0.71317 36 3S 0.54292 37 3PX 0.23342 38 3PY 0.25390 39 3PZ 0.30629 40 4XX 0.00567 41 4YY -0.00199 42 4ZZ 0.00844 43 4XY 0.01135 44 4XZ 0.01008 45 4YZ 0.00607 46 4 N 1S 1.99181 47 2S 0.77921 48 2PX 0.73690 49 2PY 0.76029 50 2PZ 0.99713 51 3S 0.89245 52 3PX 0.31894 53 3PY 0.36821 54 3PZ 0.69370 55 4XX 0.00158 56 4YY 0.01810 57 4ZZ -0.02427 58 4XY 0.00526 59 4XZ 0.00922 60 4YZ 0.00603 61 5 C 1S 1.99213 62 2S 0.68707 63 2PX 0.67041 64 2PY 0.70426 65 2PZ 0.71317 66 3S 0.54292 67 3PX 0.23341 68 3PY 0.25391 69 3PZ 0.30629 70 4XX 0.00566 71 4YY -0.00199 72 4ZZ 0.00844 73 4XY 0.01135 74 4XZ 0.01008 75 4YZ 0.00607 76 6 C 1S 1.99212 77 2S 0.69296 78 2PX 0.62739 79 2PY 0.69972 80 2PZ 0.72525 81 3S 0.52645 82 3PX 0.20229 83 3PY 0.21524 84 3PZ 0.29164 85 4XX 0.00676 86 4YY -0.00078 87 4ZZ 0.00946 88 4XY 0.01657 89 4XZ 0.01126 90 4YZ 0.00660 91 7 H 1S 0.53388 92 2S 0.33711 93 8 H 1S 0.53639 94 2S 0.32189 95 9 H 1S 0.53288 96 2S 0.32959 97 10 H 1S 0.53168 98 2S 0.34753 99 11 H 1S 0.51663 100 2S 0.18400 101 12 H 1S 0.53288 102 2S 0.32959 103 13 H 1S 0.53168 104 2S 0.34753 105 14 H 1S 0.53639 106 2S 0.32189 107 15 H 1S 0.53388 108 2S 0.33711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.187209 0.265300 -0.045763 -0.006772 -0.045763 0.265300 2 C 0.265300 4.837755 0.362759 -0.049351 -0.018416 -0.035115 3 C -0.045763 0.362759 4.992500 0.317351 -0.043413 -0.018416 4 N -0.006772 -0.049351 0.317351 6.893275 0.317351 -0.049350 5 C -0.045763 -0.018416 -0.043413 0.317351 4.992500 0.362759 6 C 0.265300 -0.035115 -0.018416 -0.049350 0.362759 4.837754 7 H -0.041424 0.350103 -0.052566 -0.000222 -0.000831 -0.009167 8 H -0.036235 0.374017 -0.037600 0.003894 -0.000153 0.006056 9 H 0.003153 -0.020664 0.357422 -0.038449 0.005984 0.000118 10 H 0.000192 -0.045361 0.348830 -0.054455 -0.006207 -0.000535 11 H -0.000195 0.005445 -0.036724 0.310516 -0.036724 0.005445 12 H 0.003153 0.000118 0.005984 -0.038449 0.357423 -0.020665 13 H 0.000192 -0.000535 -0.006207 -0.054455 0.348830 -0.045362 14 H -0.036235 0.006056 -0.000153 0.003894 -0.037600 0.374017 15 H -0.041425 -0.009168 -0.000831 -0.000222 -0.052567 0.350103 7 8 9 10 11 12 1 O -0.041424 -0.036235 0.003153 0.000192 -0.000195 0.003153 2 C 0.350103 0.374017 -0.020664 -0.045361 0.005445 0.000118 3 C -0.052566 -0.037600 0.357422 0.348830 -0.036724 0.005984 4 N -0.000222 0.003894 -0.038449 -0.054455 0.310516 -0.038449 5 C -0.000831 -0.000153 0.005984 -0.006207 -0.036724 0.357423 6 C -0.009167 0.006056 0.000118 -0.000535 0.005445 -0.020665 7 H 0.641660 -0.037616 -0.001260 0.007416 -0.000265 0.000055 8 H -0.037616 0.588310 0.000057 -0.002045 -0.000213 0.000013 9 H -0.001260 0.000057 0.602793 -0.042243 -0.004162 -0.000133 10 H 0.007416 -0.002045 -0.042243 0.664207 -0.004240 -0.000212 11 H -0.000265 -0.000213 -0.004162 -0.004240 0.470618 -0.004161 12 H 0.000055 0.000013 -0.000133 -0.000212 -0.004161 0.602792 13 H 0.000495 0.000075 -0.000212 0.013294 -0.004240 -0.042243 14 H -0.000087 -0.000191 0.000013 0.000075 -0.000213 0.000057 15 H 0.014699 -0.000087 0.000055 0.000495 -0.000265 -0.001260 13 14 15 1 O 0.000192 -0.036235 -0.041425 2 C -0.000535 0.006056 -0.009168 3 C -0.006207 -0.000153 -0.000831 4 N -0.054455 0.003894 -0.000222 5 C 0.348830 -0.037600 -0.052567 6 C -0.045362 0.374017 0.350103 7 H 0.000495 -0.000087 0.014699 8 H 0.000075 -0.000191 -0.000087 9 H -0.000212 0.000013 0.000055 10 H 0.013294 0.000075 0.000495 11 H -0.004240 -0.000213 -0.000265 12 H -0.042243 0.000057 -0.001260 13 H 0.664208 -0.002046 0.007416 14 H -0.002046 0.588309 -0.037616 15 H 0.007416 -0.037616 0.641661 Mulliken atomic charges: 1 1 O -0.470687 2 C -0.022942 3 C -0.143171 4 N -0.554558 5 C -0.143172 6 C -0.022942 7 H 0.129010 8 H 0.141718 9 H 0.137528 10 H 0.120790 11 H 0.299378 12 H 0.137529 13 H 0.120789 14 H 0.141719 15 H 0.129010 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.470687 2 C 0.247786 3 C 0.115147 4 N -0.255179 5 C 0.115146 6 C 0.247787 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.697596 2 C 0.499381 3 C 0.315036 4 N -0.497700 5 C 0.315037 6 C 0.499380 7 H -0.074670 8 H -0.043368 9 H -0.044964 10 H -0.105920 11 H 0.104306 12 H -0.044964 13 H -0.105920 14 H -0.043367 15 H -0.074672 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.697596 2 C 0.381343 3 C 0.164152 4 N -0.393394 5 C 0.164152 6 C 0.381342 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 519.5697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.5289 Z= 0.2379 Tot= 1.5473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1902 YY= -37.6717 ZZ= -39.1725 XY= 0.0003 XZ= -0.0002 YZ= 2.4797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4880 YY= -0.9936 ZZ= -2.4944 XY= 0.0003 XZ= -0.0002 YZ= 2.4797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 11.7552 ZZZ= 1.5875 XYY= -0.0015 XXY= -2.6689 XXZ= -0.1324 XZZ= 0.0003 YZZ= -2.9244 YYZ= 0.8169 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.5369 YYYY= -267.3041 ZZZZ= -81.8109 XXXY= -0.0018 XXXZ= 0.0011 YYYX= -0.0007 YYYZ= 1.3091 ZZZX= -0.0001 ZZZY= 1.5515 XXYY= -92.1892 XXZZ= -65.2657 YYZZ= -64.9900 XXYZ= -4.1766 YYXZ= -0.0008 ZZXY= 0.0001 N-N= 2.628106655966D+02 E-N=-1.195788011185D+03 KE= 2.851375395877D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14050 29.02729 2 (A)--O -14.31962 21.95986 3 (A)--O -10.22406 15.88815 4 (A)--O -10.22405 15.88571 5 (A)--O -10.20619 15.88719 6 (A)--O -10.20618 15.88441 7 (A)--O -1.02696 2.38895 8 (A)--O -0.89913 1.82186 9 (A)--O -0.76450 1.49846 10 (A)--O -0.67865 1.67038 11 (A)--O -0.64269 1.56845 12 (A)--O -0.56244 1.35398 13 (A)--O -0.51814 1.12413 14 (A)--O -0.46752 1.35642 15 (A)--O -0.45961 1.12127 16 (A)--O -0.44266 1.49510 17 (A)--O -0.42275 1.33623 18 (A)--O -0.40779 1.62975 19 (A)--O -0.38908 1.21405 20 (A)--O -0.35230 1.16193 21 (A)--O -0.34756 1.49062 22 (A)--O -0.29945 1.95189 23 (A)--O -0.25002 2.14567 24 (A)--O -0.22241 1.70701 25 (A)--V 0.08208 1.08673 26 (A)--V 0.11707 1.02368 27 (A)--V 0.12683 1.58755 28 (A)--V 0.13367 0.97397 29 (A)--V 0.15254 0.98673 30 (A)--V 0.16957 1.05096 31 (A)--V 0.17183 1.41828 32 (A)--V 0.17842 1.36191 33 (A)--V 0.18027 1.18348 34 (A)--V 0.18668 1.28661 35 (A)--V 0.21808 1.76420 36 (A)--V 0.24134 1.55223 37 (A)--V 0.25724 1.70599 38 (A)--V 0.25942 1.75240 39 (A)--V 0.28141 1.93794 40 (A)--V 0.52190 2.04081 41 (A)--V 0.54993 2.06024 42 (A)--V 0.55045 2.18585 43 (A)--V 0.57038 2.03485 44 (A)--V 0.57431 2.10472 45 (A)--V 0.58444 1.75123 46 (A)--V 0.58553 2.69916 47 (A)--V 0.64337 2.51854 48 (A)--V 0.64443 2.42911 49 (A)--V 0.66454 2.42449 50 (A)--V 0.77939 2.44261 51 (A)--V 0.79595 2.69888 52 (A)--V 0.81524 2.28582 53 (A)--V 0.81800 2.59129 54 (A)--V 0.83519 2.66503 55 (A)--V 0.85224 2.66620 56 (A)--V 0.86517 2.51118 57 (A)--V 0.87015 2.66421 58 (A)--V 0.91435 2.74270 59 (A)--V 0.93278 2.66710 60 (A)--V 0.93321 2.65403 61 (A)--V 0.95800 2.62649 62 (A)--V 0.96313 2.71146 63 (A)--V 1.03397 2.78615 64 (A)--V 1.03766 2.53888 65 (A)--V 1.10757 2.61800 66 (A)--V 1.18580 2.93181 67 (A)--V 1.26900 2.49690 68 (A)--V 1.35244 2.66957 69 (A)--V 1.38631 2.68748 70 (A)--V 1.41198 2.41410 71 (A)--V 1.45211 2.54435 72 (A)--V 1.45219 2.62479 73 (A)--V 1.62213 2.76293 74 (A)--V 1.63397 2.70336 75 (A)--V 1.64813 2.77982 76 (A)--V 1.72736 3.01399 77 (A)--V 1.76854 2.94426 78 (A)--V 1.83492 3.32136 79 (A)--V 1.86357 3.26967 80 (A)--V 1.92492 3.43301 81 (A)--V 1.96285 3.24593 82 (A)--V 2.00647 3.31603 83 (A)--V 2.01657 3.51921 84 (A)--V 2.06715 3.49196 85 (A)--V 2.07944 3.66769 86 (A)--V 2.12018 3.71905 87 (A)--V 2.13186 3.55992 88 (A)--V 2.18032 3.64336 89 (A)--V 2.25458 3.63794 90 (A)--V 2.28445 3.68686 91 (A)--V 2.35688 3.83510 92 (A)--V 2.40250 3.86987 93 (A)--V 2.44183 3.71686 94 (A)--V 2.45296 3.82761 95 (A)--V 2.45302 3.80249 96 (A)--V 2.54593 4.04453 97 (A)--V 2.65249 4.21458 98 (A)--V 2.70739 4.22581 99 (A)--V 2.71899 4.28711 100 (A)--V 2.77475 4.32799 101 (A)--V 2.80418 4.46219 102 (A)--V 2.94262 4.70093 103 (A)--V 3.87085 10.29520 104 (A)--V 3.98426 10.52523 105 (A)--V 4.19760 10.32061 106 (A)--V 4.31525 10.42805 107 (A)--V 4.47654 10.31505 108 (A)--V 4.51879 10.62888 Total kinetic energy from orbitals= 2.851375395877D+02 Exact polarizability: 58.430 0.001 49.499 0.000 0.601 45.320 Approx polarizability: 74.407 0.001 66.153 0.000 -2.480 66.660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000011917 0.000015520 0.000004010 2 6 -0.000040911 0.000009122 0.000096626 3 6 0.000022685 -0.000001877 -0.000039026 4 7 -0.000035344 -0.000028488 -0.000029681 5 6 0.000002741 -0.000038257 0.000023682 6 6 0.000008188 0.000092873 -0.000046809 7 1 0.000021283 -0.000000706 -0.000020807 8 1 0.000014435 0.000002703 -0.000010428 9 1 0.000003539 0.000002966 0.000000367 10 1 -0.000006478 -0.000010689 0.000009562 11 1 0.000002792 -0.000013927 -0.000007649 12 1 0.000002314 0.000000610 0.000004289 13 1 0.000002705 0.000002980 -0.000014981 14 1 0.000006779 -0.000010725 0.000013537 15 1 0.000007188 -0.000022104 0.000017307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096626 RMS 0.000026907 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000012( 1) 0.000016( 16) 0.000004( 31) 2 C -0.000041( 2) 0.000009( 17) 0.000097( 32) 3 C 0.000023( 3) -0.000002( 18) -0.000039( 33) 4 N -0.000035( 4) -0.000028( 19) -0.000030( 34) 5 C 0.000003( 5) -0.000038( 20) 0.000024( 35) 6 C 0.000008( 6) 0.000093( 21) -0.000047( 36) 7 H 0.000021( 7) -0.000001( 22) -0.000021( 37) 8 H 0.000014( 8) 0.000003( 23) -0.000010( 38) 9 H 0.000004( 9) 0.000003( 24) 0.000000( 39) 10 H -0.000006( 10) -0.000011( 25) 0.000010( 40) 11 H 0.000003( 11) -0.000014( 26) -0.000008( 41) 12 H 0.000002( 12) 0.000001( 27) 0.000004( 42) 13 H 0.000003( 13) 0.000003( 28) -0.000015( 43) 14 H 0.000007( 14) -0.000011( 29) 0.000014( 44) 15 H 0.000007( 15) -0.000022( 30) 0.000017( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000096626 RMS 0.000026907 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. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 262.8106655966 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 262.8106655966 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) = -287.793556530 A.U. after 8 cycles Convg = 0.8330D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 108 NOA= 24 NOB= 24 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14051 -14.31963 -10.22680 -10.22132 -10.20897 Alpha occ. eigenvalues -- -10.20342 -1.02698 -0.89915 -0.76457 -0.67861 Alpha occ. eigenvalues -- -0.64276 -0.56245 -0.51819 -0.46759 -0.45964 Alpha occ. eigenvalues -- -0.44260 -0.42284 -0.40788 -0.38901 -0.35225 Alpha occ. eigenvalues -- -0.34751 -0.29942 -0.25002 -0.22241 Alpha virt. eigenvalues -- 0.08188 0.11677 0.12531 0.13542 0.15134 Alpha virt. eigenvalues -- 0.17045 0.17146 0.17661 0.18208 0.18727 Alpha virt. eigenvalues -- 0.21805 0.24119 0.25743 0.25960 0.28148 Alpha virt. eigenvalues -- 0.52168 0.54902 0.55123 0.57009 0.57430 Alpha virt. eigenvalues -- 0.58473 0.58572 0.64190 0.64584 0.66465 Alpha virt. eigenvalues -- 0.77934 0.79585 0.81499 0.81823 0.83500 Alpha virt. eigenvalues -- 0.85157 0.86585 0.87033 0.91403 0.93167 Alpha virt. eigenvalues -- 0.93422 0.95838 0.96323 1.03395 1.03773 Alpha virt. eigenvalues -- 1.10756 1.18580 1.26899 1.35243 1.38628 Alpha virt. eigenvalues -- 1.41199 1.45184 1.45245 1.62212 1.63396 Alpha virt. eigenvalues -- 1.64812 1.72734 1.76854 1.83486 1.86358 Alpha virt. eigenvalues -- 1.92491 1.96284 2.00647 2.01654 2.06714 Alpha virt. eigenvalues -- 2.07943 2.12008 2.13196 2.18031 2.25457 Alpha virt. eigenvalues -- 2.28443 2.35684 2.40253 2.44181 2.45162 Alpha virt. eigenvalues -- 2.45437 2.54593 2.65247 2.70727 2.71909 Alpha virt. eigenvalues -- 2.77474 2.80420 2.94262 3.87083 3.98424 Alpha virt. eigenvalues -- 4.19755 4.31529 4.47637 4.51895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.187229 0.262854 -0.045603 -0.006772 -0.045923 0.267680 2 C 0.262854 4.839426 0.362986 -0.049070 -0.018374 -0.035123 3 C -0.045603 0.362986 4.991161 0.315454 -0.043425 -0.018458 4 N -0.006772 -0.049070 0.315454 6.893367 0.319117 -0.049634 5 C -0.045923 -0.018374 -0.043425 0.319117 4.994333 0.362483 6 C 0.267680 -0.035123 -0.018458 -0.049634 0.362483 4.836444 7 H -0.041343 0.351487 -0.052417 -0.000287 -0.000803 -0.009465 8 H -0.035738 0.375991 -0.036961 0.003829 -0.000150 0.006016 9 H 0.003088 -0.020433 0.360082 -0.037940 0.005963 0.000119 10 H 0.000167 -0.045234 0.350804 -0.054530 -0.006587 -0.000493 11 H -0.000195 0.005446 -0.036665 0.310510 -0.036777 0.005445 12 H 0.003218 0.000116 0.006004 -0.038955 0.354524 -0.020894 13 H 0.000218 -0.000579 -0.005817 -0.054375 0.346787 -0.045499 14 H -0.036732 0.006095 -0.000157 0.003961 -0.038249 0.371846 15 H -0.041507 -0.008862 -0.000860 -0.000155 -0.052724 0.348673 7 8 9 10 11 12 1 O -0.041343 -0.035738 0.003088 0.000167 -0.000195 0.003218 2 C 0.351487 0.375991 -0.020433 -0.045234 0.005446 0.000116 3 C -0.052417 -0.036961 0.360082 0.350804 -0.036665 0.006004 4 N -0.000287 0.003829 -0.037940 -0.054530 0.310510 -0.038955 5 C -0.000803 -0.000150 0.005963 -0.006587 -0.036777 0.354524 6 C -0.009465 0.006016 0.000119 -0.000493 0.005445 -0.020894 7 H 0.637336 -0.036580 -0.001273 0.007310 -0.000263 0.000056 8 H -0.036580 0.576251 -0.000020 -0.002061 -0.000209 0.000013 9 H -0.001273 -0.000020 0.589646 -0.040980 -0.004122 -0.000133 10 H 0.007310 -0.002061 -0.040980 0.658960 -0.004174 -0.000210 11 H -0.000263 -0.000209 -0.004122 -0.004174 0.470611 -0.004202 12 H 0.000056 0.000013 -0.000133 -0.000210 -0.004202 0.616261 13 H 0.000495 0.000073 -0.000214 0.013296 -0.004308 -0.043528 14 H -0.000082 -0.000191 0.000013 0.000078 -0.000218 0.000138 15 H 0.014701 -0.000092 0.000054 0.000495 -0.000268 -0.001245 13 14 15 1 O 0.000218 -0.036732 -0.041507 2 C -0.000579 0.006095 -0.008862 3 C -0.005817 -0.000157 -0.000860 4 N -0.054375 0.003961 -0.000155 5 C 0.346787 -0.038249 -0.052724 6 C -0.045499 0.371846 0.348673 7 H 0.000495 -0.000082 0.014701 8 H 0.000073 -0.000191 -0.000092 9 H -0.000214 0.000013 0.000054 10 H 0.013296 0.000078 0.000495 11 H -0.004308 -0.000218 -0.000268 12 H -0.043528 0.000138 -0.001245 13 H 0.669527 -0.002026 0.007525 14 H -0.002026 0.600644 -0.038664 15 H 0.007525 -0.038664 0.646029 Mulliken atomic charges: 1 1 O -0.470643 2 C -0.026726 3 C -0.146129 4 N -0.554520 5 C -0.140194 6 C -0.019141 7 H 0.131125 8 H 0.149828 9 H 0.146148 10 H 0.123159 11 H 0.299389 12 H 0.128836 13 H 0.118423 14 H 0.133544 15 H 0.126900 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.470643 2 C 0.254227 3 C 0.123178 4 N -0.255131 5 C 0.107065 6 C 0.241303 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.697549 2 C 0.497002 3 C 0.311422 4 N -0.497695 5 C 0.318716 6 C 0.501719 7 H -0.072315 8 H -0.035870 9 H -0.036837 10 H -0.102618 11 H 0.104334 12 H -0.053163 13 H -0.109234 14 H -0.050903 15 H -0.077009 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.697549 2 C 0.388817 3 C 0.171967 4 N -0.393361 5 C 0.156319 6 C 0.373807 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 519.5718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2808 Y= 1.5289 Z= 0.2379 Tot= 1.5726 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1926 YY= -37.6719 ZZ= -39.1729 XY= -0.0129 XZ= -0.0036 YZ= 2.4797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4865 YY= -0.9927 ZZ= -2.4938 XY= -0.0129 XZ= -0.0036 YZ= 2.4797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6442 YYY= 11.7555 ZZZ= 1.5872 XYY= -0.5532 XXY= -2.6692 XXZ= -0.1325 XZZ= -0.2472 YZZ= -2.9244 YYZ= 0.8169 XYZ= 0.0363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.5615 YYYY= -267.3051 ZZZZ= -81.8128 XXXY= -0.0993 XXXZ= -0.0066 YYYX= -0.0158 YYYZ= 1.3092 ZZZX= -0.0229 ZZZY= 1.5513 XXYY= -92.1960 XXZZ= -65.2682 YYZZ= -64.9905 XXYZ= -4.1752 YYXZ= -0.0017 ZZXY= -0.0172 N-N= 2.628106655966D+02 E-N=-1.195787712638D+03 KE= 2.851375545152D+02 Exact polarizability: 58.433 -0.005 49.500 0.015 0.600 45.321 Approx polarizability: 74.419 0.020 66.157 0.022 -2.482 66.663 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001953422 -0.000007446 -0.000015626 2 6 -0.001380346 0.000462798 -0.000407921 3 6 -0.000721348 -0.000399785 0.000187148 4 7 0.001094183 -0.000050138 0.000015673 5 6 -0.000806458 0.000394740 -0.000129821 6 6 -0.001211554 -0.000433363 0.000282578 7 1 0.000053193 -0.000093684 0.000163706 8 1 0.000231348 0.000139787 -0.000121389 9 1 0.000252876 -0.000157496 0.000113007 10 1 0.000059029 0.000103593 -0.000196656 11 1 -0.000131637 -0.000003077 0.000015501 12 1 0.000275520 0.000173637 -0.000121456 13 1 0.000094156 -0.000110040 0.000209088 14 1 0.000227131 -0.000129386 0.000142021 15 1 0.000010485 0.000109861 -0.000135852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953422 RMS 0.000498413 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. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 262.8106655966 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 262.8106655966 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) = -287.793556359 A.U. after 8 cycles Convg = 0.8316D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 108 NOA= 24 NOB= 24 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14051 -14.31963 -10.22680 -10.22132 -10.20897 Alpha occ. eigenvalues -- -10.20342 -1.02698 -0.89916 -0.76457 -0.67861 Alpha occ. eigenvalues -- -0.64276 -0.56245 -0.51819 -0.46759 -0.45964 Alpha occ. eigenvalues -- -0.44260 -0.42284 -0.40788 -0.38901 -0.35225 Alpha occ. eigenvalues -- -0.34751 -0.29942 -0.25002 -0.22241 Alpha virt. eigenvalues -- 0.08188 0.11677 0.12531 0.13542 0.15134 Alpha virt. eigenvalues -- 0.17045 0.17146 0.17661 0.18208 0.18727 Alpha virt. eigenvalues -- 0.21805 0.24119 0.25743 0.25960 0.28148 Alpha virt. eigenvalues -- 0.52168 0.54902 0.55123 0.57009 0.57430 Alpha virt. eigenvalues -- 0.58473 0.58572 0.64190 0.64584 0.66465 Alpha virt. eigenvalues -- 0.77934 0.79585 0.81499 0.81823 0.83500 Alpha virt. eigenvalues -- 0.85157 0.86585 0.87033 0.91403 0.93167 Alpha virt. eigenvalues -- 0.93422 0.95838 0.96322 1.03395 1.03773 Alpha virt. eigenvalues -- 1.10756 1.18580 1.26899 1.35243 1.38628 Alpha virt. eigenvalues -- 1.41199 1.45184 1.45245 1.62212 1.63396 Alpha virt. eigenvalues -- 1.64812 1.72734 1.76854 1.83486 1.86358 Alpha virt. eigenvalues -- 1.92491 1.96284 2.00647 2.01655 2.06714 Alpha virt. eigenvalues -- 2.07943 2.12008 2.13196 2.18031 2.25457 Alpha virt. eigenvalues -- 2.28443 2.35684 2.40253 2.44181 2.45162 Alpha virt. eigenvalues -- 2.45437 2.54593 2.65247 2.70727 2.71909 Alpha virt. eigenvalues -- 2.77474 2.80419 2.94262 3.87083 3.98424 Alpha virt. eigenvalues -- 4.19755 4.31529 4.47637 4.51895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.187228 0.267681 -0.045923 -0.006772 -0.045602 0.262854 2 C 0.267681 4.836445 0.362482 -0.049636 -0.018458 -0.035122 3 C -0.045923 0.362482 4.994335 0.319116 -0.043425 -0.018374 4 N -0.006772 -0.049636 0.319116 6.893368 0.315454 -0.049069 5 C -0.045602 -0.018458 -0.043425 0.315454 4.991162 0.362986 6 C 0.262854 -0.035122 -0.018374 -0.049069 0.362986 4.839423 7 H -0.041506 0.348673 -0.052724 -0.000155 -0.000860 -0.008862 8 H -0.036732 0.371846 -0.038249 0.003961 -0.000157 0.006095 9 H 0.003218 -0.020894 0.354524 -0.038955 0.006004 0.000116 10 H 0.000218 -0.045498 0.346787 -0.054375 -0.005817 -0.000579 11 H -0.000195 0.005445 -0.036778 0.310509 -0.036665 0.005445 12 H 0.003088 0.000119 0.005963 -0.037940 0.360082 -0.020433 13 H 0.000167 -0.000493 -0.006587 -0.054530 0.350804 -0.045235 14 H -0.035738 0.006016 -0.000150 0.003828 -0.036960 0.375992 15 H -0.041343 -0.009465 -0.000803 -0.000287 -0.052417 0.351487 7 8 9 10 11 12 1 O -0.041506 -0.036732 0.003218 0.000218 -0.000195 0.003088 2 C 0.348673 0.371846 -0.020894 -0.045498 0.005445 0.000119 3 C -0.052724 -0.038249 0.354524 0.346787 -0.036778 0.005963 4 N -0.000155 0.003961 -0.038955 -0.054375 0.310509 -0.037940 5 C -0.000860 -0.000157 0.006004 -0.005817 -0.036665 0.360082 6 C -0.008862 0.006095 0.000116 -0.000579 0.005445 -0.020433 7 H 0.646027 -0.038664 -0.001245 0.007524 -0.000268 0.000054 8 H -0.038664 0.600645 0.000138 -0.002026 -0.000218 0.000013 9 H -0.001245 0.000138 0.616263 -0.043528 -0.004202 -0.000133 10 H 0.007524 -0.002026 -0.043528 0.669527 -0.004308 -0.000214 11 H -0.000268 -0.000218 -0.004202 -0.004308 0.470613 -0.004122 12 H 0.000054 0.000013 -0.000133 -0.000214 -0.004122 0.589647 13 H 0.000495 0.000078 -0.000210 0.013296 -0.004174 -0.040980 14 H -0.000092 -0.000191 0.000013 0.000073 -0.000209 -0.000020 15 H 0.014701 -0.000082 0.000056 0.000495 -0.000263 -0.001273 13 14 15 1 O 0.000167 -0.035738 -0.041343 2 C -0.000493 0.006016 -0.009465 3 C -0.006587 -0.000150 -0.000803 4 N -0.054530 0.003828 -0.000287 5 C 0.350804 -0.036960 -0.052417 6 C -0.045235 0.375992 0.351487 7 H 0.000495 -0.000092 0.014701 8 H 0.000078 -0.000191 -0.000082 9 H -0.000210 0.000013 0.000056 10 H 0.013296 0.000073 0.000495 11 H -0.004174 -0.000209 -0.000263 12 H -0.040980 -0.000020 -0.001273 13 H 0.658961 -0.002061 0.007310 14 H -0.002061 0.576248 -0.036580 15 H 0.007310 -0.036580 0.637337 Mulliken atomic charges: 1 1 O -0.470642 2 C -0.019141 3 C -0.140194 4 N -0.554520 5 C -0.146130 6 C -0.026726 7 H 0.126901 8 H 0.133544 9 H 0.128835 10 H 0.118423 11 H 0.299388 12 H 0.146147 13 H 0.123159 14 H 0.149830 15 H 0.131125 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.470642 2 C 0.241304 3 C 0.107065 4 N -0.255132 5 C 0.123177 6 C 0.254229 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.697548 2 C 0.501719 3 C 0.318716 4 N -0.497695 5 C 0.311422 6 C 0.497001 7 H -0.077007 8 H -0.050903 9 H -0.053164 10 H -0.109234 11 H 0.104332 12 H -0.036837 13 H -0.102619 14 H -0.035867 15 H -0.072316 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.697548 2 C 0.373809 3 C 0.156318 4 N -0.393362 5 C 0.171967 6 C 0.388817 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 519.5719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2805 Y= 1.5289 Z= 0.2379 Tot= 1.5725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1926 YY= -37.6719 ZZ= -39.1729 XY= 0.0136 XZ= 0.0032 YZ= 2.4797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4865 YY= -0.9927 ZZ= -2.4938 XY= 0.0136 XZ= 0.0032 YZ= 2.4797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6456 YYY= 11.7555 ZZZ= 1.5872 XYY= 0.5503 XXY= -2.6692 XXZ= -0.1325 XZZ= 0.2477 YZZ= -2.9244 YYZ= 0.8169 XYZ= -0.0366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.5616 YYYY= -267.3053 ZZZZ= -81.8128 XXXY= 0.0956 XXXZ= 0.0088 YYYX= 0.0143 YYYZ= 1.3092 ZZZX= 0.0227 ZZZY= 1.5513 XXYY= -92.1960 XXZZ= -65.2682 YYZZ= -64.9905 XXYZ= -4.1752 YYXZ= 0.0001 ZZXY= 0.0173 N-N= 2.628106655966D+02 E-N=-1.195787710572D+03 KE= 2.851375545956D+02 Exact polarizability: 58.433 0.006 49.500 -0.015 0.600 45.321 Approx polarizability: 74.419 -0.018 66.157 -0.021 -2.482 66.663 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001952181 -0.000007571 -0.000015650 2 6 0.001209307 -0.000433304 0.000284252 3 6 0.000807355 0.000393462 -0.000130962 4 7 -0.001092221 -0.000050216 0.000015618 5 6 0.000722428 -0.000398344 0.000188331 6 6 0.001377904 0.000462911 -0.000409594 7 1 -0.000010259 0.000110560 -0.000135120 8 1 -0.000227393 -0.000130025 0.000141973 9 1 -0.000276061 0.000173513 -0.000121619 10 1 -0.000094367 -0.000110562 0.000208492 11 1 0.000132720 -0.000003054 0.000015560 12 1 -0.000253320 -0.000157448 0.000113145 13 1 -0.000059305 0.000104104 -0.000196059 14 1 -0.000231688 0.000140362 -0.000121379 15 1 -0.000052921 -0.000094388 0.000163012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952181 RMS 0.000498049 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. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 262.8106655966 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 262.8106655966 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) = -287.792403845 A.U. after 9 cycles Convg = 0.4692D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 108 NOA= 24 NOB= 24 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13849 -14.32266 -10.22261 -10.22260 -10.20799 Alpha occ. eigenvalues -- -10.20798 -1.02514 -0.90163 -0.76451 -0.67928 Alpha occ. eigenvalues -- -0.64290 -0.56245 -0.51932 -0.46677 -0.46001 Alpha occ. eigenvalues -- -0.44358 -0.42326 -0.40802 -0.38932 -0.35264 Alpha occ. eigenvalues -- -0.34783 -0.29786 -0.24907 -0.22458 Alpha virt. eigenvalues -- 0.07811 0.11726 0.12632 0.13313 0.15293 Alpha virt. eigenvalues -- 0.16808 0.16983 0.17969 0.18043 0.18708 Alpha virt. eigenvalues -- 0.21656 0.24105 0.25697 0.26027 0.28022 Alpha virt. eigenvalues -- 0.52176 0.54980 0.55140 0.56995 0.57400 Alpha virt. eigenvalues -- 0.58399 0.58528 0.64335 0.64370 0.66348 Alpha virt. eigenvalues -- 0.77707 0.79469 0.81560 0.81775 0.83365 Alpha virt. eigenvalues -- 0.85310 0.86626 0.86931 0.91444 0.93159 Alpha virt. eigenvalues -- 0.93384 0.95610 0.96038 1.03374 1.03808 Alpha virt. eigenvalues -- 1.10863 1.18679 1.26876 1.35303 1.38622 Alpha virt. eigenvalues -- 1.41266 1.45067 1.45182 1.62240 1.63553 Alpha virt. eigenvalues -- 1.64769 1.72713 1.76775 1.83513 1.86267 Alpha virt. eigenvalues -- 1.92447 1.96165 2.00612 2.01680 2.06667 Alpha virt. eigenvalues -- 2.07827 2.12129 2.13234 2.18039 2.25360 Alpha virt. eigenvalues -- 2.28426 2.35600 2.40218 2.44220 2.45163 Alpha virt. eigenvalues -- 2.45263 2.54631 2.65161 2.70743 2.71873 Alpha virt. eigenvalues -- 2.77571 2.80192 2.94473 3.86956 3.98484 Alpha virt. eigenvalues -- 4.19752 4.31533 4.47623 4.51854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.179731 0.266051 -0.045665 -0.006875 -0.045665 0.266051 2 C 0.266051 4.833720 0.361061 -0.049057 -0.018477 -0.034895 3 C -0.045665 0.361061 4.999393 0.316362 -0.043594 -0.018477 4 N -0.006875 -0.049057 0.316362 6.898888 0.316363 -0.049055 5 C -0.045665 -0.018477 -0.043594 0.316363 4.999393 0.361061 6 C 0.266051 -0.034895 -0.018477 -0.049055 0.361061 4.833718 7 H -0.041077 0.351205 -0.053228 -0.000507 -0.000808 -0.009198 8 H -0.035833 0.375617 -0.037770 0.003861 -0.000142 0.006041 9 H 0.003166 -0.020333 0.355788 -0.038847 0.006009 0.000122 10 H 0.000353 -0.044729 0.348661 -0.054899 -0.006041 -0.000575 11 H -0.000198 0.005469 -0.037277 0.308375 -0.037277 0.005469 12 H 0.003166 0.000122 0.006009 -0.038847 0.355788 -0.020333 13 H 0.000353 -0.000575 -0.006041 -0.054899 0.348661 -0.044729 14 H -0.035833 0.006041 -0.000142 0.003861 -0.037769 0.375618 15 H -0.041077 -0.009198 -0.000808 -0.000507 -0.053229 0.351205 7 8 9 10 11 12 1 O -0.041077 -0.035833 0.003166 0.000353 -0.000198 0.003166 2 C 0.351205 0.375617 -0.020333 -0.044729 0.005469 0.000122 3 C -0.053228 -0.037770 0.355788 0.348661 -0.037277 0.006009 4 N -0.000507 0.003861 -0.038847 -0.054899 0.308375 -0.038847 5 C -0.000808 -0.000142 0.006009 -0.006041 -0.037277 0.355788 6 C -0.009198 0.006041 0.000122 -0.000575 0.005469 -0.020333 7 H 0.638972 -0.036989 -0.001192 0.007392 -0.000268 0.000059 8 H -0.036989 0.580723 0.000075 -0.002118 -0.000216 0.000013 9 H -0.001192 0.000075 0.609282 -0.042740 -0.004227 -0.000135 10 H 0.007392 -0.002118 -0.042740 0.665611 -0.004374 -0.000208 11 H -0.000268 -0.000216 -0.004227 -0.004374 0.481333 -0.004227 12 H 0.000059 0.000013 -0.000135 -0.000208 -0.004227 0.609284 13 H 0.000492 0.000071 -0.000208 0.013253 -0.004374 -0.042740 14 H -0.000093 -0.000186 0.000013 0.000071 -0.000216 0.000075 15 H 0.014612 -0.000093 0.000059 0.000492 -0.000268 -0.001192 13 14 15 1 O 0.000353 -0.035833 -0.041077 2 C -0.000575 0.006041 -0.009198 3 C -0.006041 -0.000142 -0.000808 4 N -0.054899 0.003861 -0.000507 5 C 0.348661 -0.037769 -0.053229 6 C -0.044729 0.375618 0.351205 7 H 0.000492 -0.000093 0.014612 8 H 0.000071 -0.000186 -0.000093 9 H -0.000208 0.000013 0.000059 10 H 0.013253 0.000071 0.000492 11 H -0.004374 -0.000216 -0.000268 12 H -0.042740 0.000075 -0.001192 13 H 0.665613 -0.002118 0.007392 14 H -0.002118 0.580723 -0.036989 15 H 0.007392 -0.036989 0.638974 Mulliken atomic charges: 1 1 O -0.466651 2 C -0.022023 3 C -0.144272 4 N -0.554218 5 C -0.144272 6 C -0.022022 7 H 0.130629 8 H 0.146946 9 H 0.133168 10 H 0.119849 11 H 0.292276 12 H 0.133167 13 H 0.119849 14 H 0.146945 15 H 0.130629 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.466651 2 C 0.255552 3 C 0.108745 4 N -0.261942 5 C 0.108744 6 C 0.255551 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.691656 2 C 0.496752 3 C 0.316187 4 N -0.495247 5 C 0.316188 6 C 0.496751 7 H -0.072746 8 H -0.038309 9 H -0.049164 10 H -0.106827 11 H 0.095120 12 H -0.049165 13 H -0.106828 14 H -0.038309 15 H -0.072747 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.691656 2 C 0.385697 3 C 0.160196 4 N -0.400127 5 C 0.160195 6 C 0.385695 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 519.6187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.2910 Z= 0.2350 Tot= 1.3122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1732 YY= -37.7638 ZZ= -39.1633 XY= 0.0004 XZ= -0.0002 YZ= 2.4823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5269 YY= -1.0637 ZZ= -2.4632 XY= 0.0004 XZ= -0.0002 YZ= 2.4823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 10.6347 ZZZ= 1.5261 XYY= -0.0015 XXY= -3.2248 XXZ= -0.0929 XZZ= 0.0003 YZZ= -3.0911 YYZ= 0.8179 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.4628 YYYY= -268.3211 ZZZZ= -81.7654 XXXY= -0.0018 XXXZ= 0.0011 YYYX= -0.0007 YYYZ= 1.3227 ZZZX= -0.0001 ZZZY= 1.5751 XXYY= -92.1600 XXZZ= -65.2400 YYZZ= -65.0166 XXYZ= -4.1783 YYXZ= -0.0008 ZZXY= 0.0001 N-N= 2.628106655966D+02 E-N=-1.195774235709D+03 KE= 2.851380777976D+02 Exact polarizability: 58.423 0.001 49.582 0.000 0.607 45.295 Approx polarizability: 74.409 0.001 66.278 0.000 -2.463 66.619 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000683 0.001137411 -0.000076040 2 6 0.000048773 -0.000747689 -0.000066821 3 6 -0.000081386 -0.000274610 0.000146445 4 7 0.000001024 0.000555824 -0.000331289 5 6 0.000082288 -0.000273161 0.000147571 6 6 -0.000051201 -0.000747757 -0.000068442 7 1 -0.000024737 0.000019403 0.000105755 8 1 0.000143839 0.000063961 -0.000095571 9 1 -0.000115719 0.000028601 -0.000100845 10 1 0.000050136 0.000043694 0.000035939 11 1 0.000000528 0.000038157 0.000357937 12 1 0.000115269 0.000028733 -0.000100716 13 1 -0.000050374 0.000044182 0.000036575 14 1 -0.000144111 0.000064522 -0.000095521 15 1 0.000024987 0.000018730 0.000105023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137411 RMS 0.000272399 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. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 262.8106655966 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 262.8106655966 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) = -287.794677159 A.U. after 9 cycles Convg = 0.4585D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 108 NOA= 24 NOB= 24 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14252 -14.31659 -10.22552 -10.22551 -10.20442 Alpha occ. eigenvalues -- -10.20441 -1.02881 -0.89665 -0.76456 -0.67808 Alpha occ. eigenvalues -- -0.64247 -0.56244 -0.51709 -0.46836 -0.45927 Alpha occ. eigenvalues -- -0.44177 -0.42215 -0.40753 -0.38895 -0.35215 Alpha occ. eigenvalues -- -0.34696 -0.30103 -0.25110 -0.22010 Alpha virt. eigenvalues -- 0.08565 0.11677 0.12702 0.13383 0.15224 Alpha virt. eigenvalues -- 0.17027 0.17394 0.17800 0.18053 0.18645 Alpha virt. eigenvalues -- 0.21972 0.24164 0.25750 0.25845 0.28275 Alpha virt. eigenvalues -- 0.52192 0.54941 0.54994 0.57064 0.57445 Alpha virt. eigenvalues -- 0.58498 0.58602 0.64313 0.64553 0.66565 Alpha virt. eigenvalues -- 0.78171 0.79709 0.81490 0.81818 0.83656 Alpha virt. eigenvalues -- 0.85119 0.86428 0.87104 0.91391 0.93249 Alpha virt. eigenvalues -- 0.93406 0.95998 0.96630 1.03413 1.03726 Alpha virt. eigenvalues -- 1.10653 1.18483 1.26925 1.35183 1.38638 Alpha virt. eigenvalues -- 1.41129 1.45255 1.45355 1.62186 1.63239 Alpha virt. eigenvalues -- 1.64856 1.72760 1.76931 1.83468 1.86446 Alpha virt. eigenvalues -- 1.92536 1.96401 2.00669 2.01643 2.06759 Alpha virt. eigenvalues -- 2.08057 2.11909 2.13141 2.18022 2.25555 Alpha virt. eigenvalues -- 2.28464 2.35776 2.40281 2.44129 2.45341 Alpha virt. eigenvalues -- 2.45444 2.54555 2.65332 2.70735 2.71925 Alpha virt. eigenvalues -- 2.77383 2.80643 2.94051 3.87200 3.98377 Alpha virt. eigenvalues -- 4.19765 4.31512 4.47688 4.51905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.194762 0.264508 -0.045855 -0.006673 -0.045855 0.264508 2 C 0.264508 4.842246 0.364159 -0.049645 -0.018361 -0.035327 3 C -0.045855 0.364159 4.986032 0.318293 -0.043229 -0.018361 4 N -0.006673 -0.049645 0.318293 6.887864 0.318293 -0.049644 5 C -0.045855 -0.018361 -0.043229 0.318293 4.986032 0.364159 6 C 0.264508 -0.035327 -0.018361 -0.049644 0.364159 4.842245 7 H -0.041781 0.348968 -0.051897 0.000068 -0.000853 -0.009137 8 H -0.036644 0.372321 -0.037419 0.003928 -0.000164 0.006071 9 H 0.003139 -0.020980 0.358984 -0.038058 0.005960 0.000114 10 H 0.000030 -0.045989 0.348979 -0.054012 -0.006377 -0.000494 11 H -0.000192 0.005418 -0.036178 0.312467 -0.036178 0.005418 12 H 0.003139 0.000114 0.005960 -0.038057 0.358985 -0.020980 13 H 0.000030 -0.000494 -0.006377 -0.054012 0.348979 -0.045989 14 H -0.036644 0.006071 -0.000164 0.003928 -0.037419 0.372322 15 H -0.041781 -0.009137 -0.000853 0.000068 -0.051898 0.348969 7 8 9 10 11 12 1 O -0.041781 -0.036644 0.003139 0.000030 -0.000192 0.003139 2 C 0.348968 0.372321 -0.020980 -0.045989 0.005418 0.000114 3 C -0.051897 -0.037419 0.358984 0.348979 -0.036178 0.005960 4 N 0.000068 0.003928 -0.038058 -0.054012 0.312467 -0.038057 5 C -0.000853 -0.000164 0.005960 -0.006377 -0.036178 0.358985 6 C -0.009137 0.006071 0.000114 -0.000494 0.005418 -0.020980 7 H 0.644364 -0.038246 -0.001328 0.007443 -0.000262 0.000051 8 H -0.038246 0.596010 0.000038 -0.001970 -0.000211 0.000013 9 H -0.001328 0.000038 0.596382 -0.041751 -0.004097 -0.000130 10 H 0.007443 -0.001970 -0.041751 0.662804 -0.004107 -0.000216 11 H -0.000262 -0.000211 -0.004097 -0.004107 0.460201 -0.004097 12 H 0.000051 0.000013 -0.000130 -0.000216 -0.004097 0.596379 13 H 0.000499 0.000080 -0.000216 0.013336 -0.004108 -0.041751 14 H -0.000081 -0.000197 0.000013 0.000080 -0.000211 0.000038 15 H 0.014790 -0.000081 0.000051 0.000499 -0.000262 -0.001328 13 14 15 1 O 0.000030 -0.036644 -0.041781 2 C -0.000494 0.006071 -0.009137 3 C -0.006377 -0.000164 -0.000853 4 N -0.054012 0.003928 0.000068 5 C 0.348979 -0.037419 -0.051898 6 C -0.045989 0.372322 0.348969 7 H 0.000499 -0.000081 0.014790 8 H 0.000080 -0.000197 -0.000081 9 H -0.000216 0.000013 0.000051 10 H 0.013336 0.000080 0.000499 11 H -0.004108 -0.000211 -0.000262 12 H -0.041751 0.000038 -0.001328 13 H 0.662804 -0.001970 0.007443 14 H -0.001970 0.596006 -0.038246 15 H 0.007443 -0.038246 0.644365 Mulliken atomic charges: 1 1 O -0.474692 2 C -0.023873 3 C -0.142073 4 N -0.554808 5 C -0.142075 6 C -0.023873 7 H 0.127400 8 H 0.136471 9 H 0.141879 10 H 0.121746 11 H 0.306399 12 H 0.141880 13 H 0.121747 14 H 0.136473 15 H 0.127400 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.474692 2 C 0.239998 3 C 0.121551 4 N -0.248410 5 C 0.121552 6 C 0.240000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.703494 2 C 0.501926 3 C 0.313858 4 N -0.499995 5 C 0.313858 6 C 0.501925 7 H -0.076555 8 H -0.048418 9 H -0.040764 10 H -0.104983 11 H 0.113358 12 H -0.040762 13 H -0.104983 14 H -0.048415 15 H -0.076556 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.703494 2 C 0.376953 3 C 0.168111 4 N -0.386637 5 C 0.168113 6 C 0.376954 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 519.5236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.7665 Z= 0.2408 Tot= 1.7828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2083 YY= -37.5822 ZZ= -39.1820 XY= 0.0003 XZ= -0.0002 YZ= 2.4770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4491 YY= -0.9247 ZZ= -2.5245 XY= 0.0003 XZ= -0.0002 YZ= 2.4770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 12.8694 ZZZ= 1.6490 XYY= -0.0014 XXY= -2.1126 XXZ= -0.1720 XZZ= 0.0003 YZZ= -2.7576 YYZ= 0.8158 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.6233 YYYY= -266.3161 ZZZZ= -81.8570 XXXY= -0.0018 XXXZ= 0.0011 YYYX= -0.0008 YYYZ= 1.2947 ZZZX= -0.0001 ZZZY= 1.5279 XXYY= -92.2246 XXZZ= -65.2925 YYZZ= -64.9652 XXYZ= -4.1739 YYXZ= -0.0008 ZZXY= 0.0001 N-N= 2.628106655966D+02 E-N=-1.195801389041D+03 KE= 2.851370116635D+02 Exact polarizability: 58.434 0.001 49.425 0.000 0.597 45.345 Approx polarizability: 74.412 0.001 66.048 0.000 -2.495 66.703 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000555 -0.001161448 0.000042084 2 6 -0.000221479 0.000763293 -0.000054004 3 6 0.000155795 0.000284876 -0.000091210 4 7 0.000000942 -0.000679706 0.000358241 5 6 -0.000154729 0.000286145 -0.000090011 6 6 0.000219228 0.000763413 -0.000055729 7 1 0.000071448 -0.000003474 -0.000075561 8 1 -0.000122167 -0.000058245 0.000114278 9 1 0.000115672 -0.000011895 0.000095564 10 1 -0.000079411 -0.000051693 -0.000028477 11 1 0.000000554 -0.000006476 -0.000321019 12 1 -0.000116200 -0.000011852 0.000095736 13 1 0.000079164 -0.000051147 -0.000027921 14 1 0.000121830 -0.000057587 0.000114284 15 1 -0.000071202 -0.000004203 -0.000076254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161448 RMS 0.000286342 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. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 262.8106655966 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 262.8106655966 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) = -287.793356190 A.U. after 9 cycles Convg = 0.2774D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 108 NOA= 24 NOB= 24 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14042 -14.31962 -10.22354 -10.22353 -10.20674 Alpha occ. eigenvalues -- -10.20673 -1.02687 -0.89928 -0.76450 -0.67859 Alpha occ. eigenvalues -- -0.64277 -0.56228 -0.51826 -0.46718 -0.45962 Alpha occ. eigenvalues -- -0.44295 -0.42309 -0.40772 -0.38910 -0.35234 Alpha occ. eigenvalues -- -0.34758 -0.29942 -0.24984 -0.22232 Alpha virt. eigenvalues -- 0.08162 0.11800 0.12632 0.13332 0.15256 Alpha virt. eigenvalues -- 0.16916 0.17041 0.17759 0.18169 0.18824 Alpha virt. eigenvalues -- 0.21780 0.24134 0.25730 0.25957 0.28129 Alpha virt. eigenvalues -- 0.52191 0.54992 0.55103 0.56987 0.57436 Alpha virt. eigenvalues -- 0.58432 0.58544 0.64358 0.64440 0.66483 Alpha virt. eigenvalues -- 0.77991 0.79618 0.81507 0.81818 0.83502 Alpha virt. eigenvalues -- 0.85262 0.86476 0.86895 0.91512 0.93262 Alpha virt. eigenvalues -- 0.93489 0.95685 0.96313 1.03409 1.03774 Alpha virt. eigenvalues -- 1.10747 1.18558 1.26898 1.35236 1.38630 Alpha virt. eigenvalues -- 1.41197 1.45210 1.45223 1.62223 1.63400 Alpha virt. eigenvalues -- 1.64793 1.72741 1.76850 1.83473 1.86334 Alpha virt. eigenvalues -- 1.92484 1.96271 2.00662 2.01664 2.06723 Alpha virt. eigenvalues -- 2.07925 2.12039 2.13197 2.18041 2.25478 Alpha virt. eigenvalues -- 2.28444 2.35684 2.40246 2.44187 2.45291 Alpha virt. eigenvalues -- 2.45295 2.54597 2.65246 2.70741 2.71899 Alpha virt. eigenvalues -- 2.77481 2.80409 2.94270 3.87090 3.98421 Alpha virt. eigenvalues -- 4.19762 4.31526 4.47651 4.51875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.191568 0.264563 -0.045872 -0.006778 -0.045871 0.264562 2 C 0.264563 4.837095 0.362258 -0.049240 -0.018398 -0.035036 3 C -0.045872 0.362258 4.995055 0.318788 -0.043637 -0.018398 4 N -0.006778 -0.049240 0.318788 6.885358 0.318789 -0.049238 5 C -0.045871 -0.018398 -0.043637 0.318789 4.995055 0.362258 6 C 0.264562 -0.035036 -0.018398 -0.049238 0.362258 4.837094 7 H -0.040975 0.353458 -0.051833 -0.000296 -0.000850 -0.008647 8 H -0.036583 0.373199 -0.038197 0.003921 -0.000144 0.006041 9 H 0.003133 -0.020156 0.358378 -0.038027 0.006008 0.000103 10 H 0.000229 -0.046006 0.344434 -0.055076 -0.006746 -0.000498 11 H -0.000192 0.005429 -0.036668 0.310269 -0.036667 0.005429 12 H 0.003133 0.000103 0.006008 -0.038027 0.358378 -0.020157 13 H 0.000229 -0.000498 -0.006746 -0.055076 0.344434 -0.046006 14 H -0.036582 0.006041 -0.000144 0.003921 -0.038197 0.373199 15 H -0.040975 -0.008647 -0.000850 -0.000296 -0.051834 0.353458 7 8 9 10 11 12 1 O -0.040975 -0.036583 0.003133 0.000229 -0.000192 0.003133 2 C 0.353458 0.373199 -0.020156 -0.046006 0.005429 0.000103 3 C -0.051833 -0.038197 0.358378 0.344434 -0.036668 0.006008 4 N -0.000296 0.003921 -0.038027 -0.055076 0.310269 -0.038027 5 C -0.000850 -0.000144 0.006008 -0.006746 -0.036667 0.358378 6 C -0.008647 0.006041 0.000103 -0.000498 0.005429 -0.020157 7 H 0.627691 -0.036976 -0.001297 0.007421 -0.000257 0.000054 8 H -0.036976 0.592671 0.000052 -0.002000 -0.000216 0.000013 9 H -0.001297 0.000052 0.598245 -0.042979 -0.004134 -0.000129 10 H 0.007421 -0.002000 -0.042979 0.679957 -0.004351 -0.000218 11 H -0.000257 -0.000216 -0.004134 -0.004351 0.471605 -0.004134 12 H 0.000054 0.000013 -0.000129 -0.000218 -0.004134 0.598245 13 H 0.000496 0.000078 -0.000218 0.013864 -0.004351 -0.042979 14 H -0.000084 -0.000196 0.000013 0.000078 -0.000216 0.000052 15 H 0.014187 -0.000084 0.000054 0.000496 -0.000257 -0.001297 13 14 15 1 O 0.000229 -0.036582 -0.040975 2 C -0.000498 0.006041 -0.008647 3 C -0.006746 -0.000144 -0.000850 4 N -0.055076 0.003921 -0.000296 5 C 0.344434 -0.038197 -0.051834 6 C -0.046006 0.373199 0.353458 7 H 0.000496 -0.000084 0.014187 8 H 0.000078 -0.000196 -0.000084 9 H -0.000218 0.000013 0.000054 10 H 0.013864 0.000078 0.000496 11 H -0.004351 -0.000216 -0.000257 12 H -0.042979 0.000052 -0.001297 13 H 0.679957 -0.002000 0.007421 14 H -0.002000 0.592669 -0.036976 15 H 0.007421 -0.036976 0.627693 Mulliken atomic charges: 1 1 O -0.473590 2 C -0.024164 3 C -0.142578 4 N -0.548993 5 C -0.142578 6 C -0.024164 7 H 0.137907 8 H 0.138421 9 H 0.140955 10 H 0.111395 11 H 0.298710 12 H 0.140955 13 H 0.111395 14 H 0.138422 15 H 0.137907 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.473590 2 C 0.252164 3 C 0.109772 4 N -0.250282 5 C 0.109771 6 C 0.252165 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.699426 2 C 0.497442 3 C 0.317741 4 N -0.495423 5 C 0.317742 6 C 0.497441 7 H -0.067403 8 H -0.045680 9 H -0.042583 10 H -0.114068 11 H 0.103952 12 H -0.042582 13 H -0.114069 14 H -0.045679 15 H -0.067404 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.699426 2 C 0.384359 3 C 0.161090 4 N -0.391471 5 C 0.161090 6 C 0.384358 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 519.5761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.5261 Z= 0.0201 Tot= 1.5262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1958 YY= -37.6703 ZZ= -39.1770 XY= 0.0003 XZ= -0.0002 YZ= 2.4697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4853 YY= -0.9893 ZZ= -2.4960 XY= 0.0003 XZ= -0.0002 YZ= 2.4697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 11.7994 ZZZ= 0.9347 XYY= -0.0014 XXY= -2.6112 XXZ= -0.5781 XZZ= 0.0003 YZZ= -3.0911 YYZ= 0.5211 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.5279 YYYY= -267.3319 ZZZZ= -81.8543 XXXY= -0.0018 XXXZ= 0.0011 YYYX= -0.0007 YYYZ= 1.2797 ZZZX= -0.0001 ZZZY= 1.5225 XXYY= -92.2017 XXZZ= -65.3112 YYZZ= -64.9692 XXYZ= -4.1950 YYXZ= -0.0008 ZZXY= 0.0001 N-N= 2.628106655966D+02 E-N=-1.195788351443D+03 KE= 2.851380901013D+02 Exact polarizability: 58.444 0.001 49.504 0.000 0.577 45.354 Approx polarizability: 74.433 0.001 66.159 0.000 -2.508 66.728 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000627 -0.000094070 0.000833665 2 6 -0.000205657 0.000042994 -0.000827855 3 6 0.000204761 0.000149149 -0.000729046 4 7 0.000001004 -0.000319188 0.001128400 5 6 -0.000203799 0.000150476 -0.000727885 6 6 0.000203310 0.000043040 -0.000829528 7 1 -0.000043471 0.000044923 0.000382907 8 1 -0.000069522 -0.000040056 -0.000035700 9 1 0.000092199 -0.000040413 -0.000032538 10 1 -0.000003612 0.000018097 0.000494372 11 1 0.000000536 0.000061977 -0.000465903 12 1 -0.000092684 -0.000040344 -0.000032384 13 1 0.000003371 0.000018616 0.000494968 14 1 0.000069229 -0.000039436 -0.000035670 15 1 0.000043710 0.000044235 0.000382197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128400 RMS 0.000358352 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. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 262.8106655966 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 262.8106655966 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) = -287.793709890 A.U. after 9 cycles Convg = 0.2762D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 108 NOA= 24 NOB= 24 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14060 -14.31964 -10.22459 -10.22458 -10.20567 Alpha occ. eigenvalues -- -10.20566 -1.02707 -0.89900 -0.76453 -0.67873 Alpha occ. eigenvalues -- -0.64264 -0.56264 -0.51803 -0.46790 -0.45962 Alpha occ. eigenvalues -- -0.44239 -0.42243 -0.40787 -0.38909 -0.35226 Alpha occ. eigenvalues -- -0.34756 -0.29950 -0.25022 -0.22252 Alpha virt. eigenvalues -- 0.08246 0.11582 0.12743 0.13376 0.15253 Alpha virt. eigenvalues -- 0.16998 0.17311 0.17868 0.17920 0.18581 Alpha virt. eigenvalues -- 0.21839 0.24134 0.25717 0.25931 0.28154 Alpha virt. eigenvalues -- 0.52186 0.54985 0.54992 0.57086 0.57419 Alpha virt. eigenvalues -- 0.58454 0.58568 0.64316 0.64444 0.66423 Alpha virt. eigenvalues -- 0.77886 0.79571 0.81539 0.81771 0.83531 Alpha virt. eigenvalues -- 0.85186 0.86556 0.87135 0.91360 0.93154 Alpha virt. eigenvalues -- 0.93295 0.95916 0.96313 1.03385 1.03760 Alpha virt. eigenvalues -- 1.10766 1.18602 1.26901 1.35250 1.38630 Alpha virt. eigenvalues -- 1.41199 1.45198 1.45227 1.62201 1.63392 Alpha virt. eigenvalues -- 1.64831 1.72731 1.76856 1.83508 1.86377 Alpha virt. eigenvalues -- 1.92498 1.96297 2.00630 2.01648 2.06706 Alpha virt. eigenvalues -- 2.07961 2.11996 2.13174 2.18022 2.25436 Alpha virt. eigenvalues -- 2.28444 2.35692 2.40251 2.44177 2.45299 Alpha virt. eigenvalues -- 2.45307 2.54588 2.65249 2.70735 2.71898 Alpha virt. eigenvalues -- 2.77467 2.80425 2.94253 3.87077 3.98430 Alpha virt. eigenvalues -- 4.19756 4.31522 4.47656 4.51882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.182846 0.266024 -0.045655 -0.006766 -0.045654 0.266023 2 C 0.266024 4.838654 0.363251 -0.049464 -0.018434 -0.035169 3 C -0.045655 0.363251 4.990236 0.315885 -0.043157 -0.018434 4 N -0.006766 -0.049464 0.315885 6.901214 0.315885 -0.049463 5 C -0.045654 -0.018434 -0.043157 0.315885 4.990236 0.363251 6 C 0.266023 -0.035169 -0.018434 -0.049463 0.363251 4.838653 7 H -0.041869 0.346503 -0.053304 -0.000145 -0.000811 -0.009708 8 H -0.035891 0.374825 -0.037011 0.003868 -0.000163 0.006071 9 H 0.003172 -0.021180 0.356459 -0.038876 0.005960 0.000132 10 H 0.000157 -0.044718 0.352927 -0.053826 -0.005694 -0.000571 11 H -0.000198 0.005461 -0.036774 0.310761 -0.036773 0.005461 12 H 0.003172 0.000132 0.005960 -0.038876 0.356460 -0.021180 13 H 0.000157 -0.000571 -0.005693 -0.053826 0.352927 -0.044719 14 H -0.035891 0.006071 -0.000163 0.003868 -0.037010 0.374826 15 H -0.041870 -0.009708 -0.000811 -0.000145 -0.053304 0.346503 7 8 9 10 11 12 1 O -0.041869 -0.035891 0.003172 0.000157 -0.000198 0.003172 2 C 0.346503 0.374825 -0.021180 -0.044718 0.005461 0.000132 3 C -0.053304 -0.037011 0.356459 0.352927 -0.036774 0.005960 4 N -0.000145 0.003868 -0.038876 -0.053826 0.310761 -0.038876 5 C -0.000811 -0.000163 0.005960 -0.005694 -0.036773 0.356460 6 C -0.009708 0.006071 0.000132 -0.000571 0.005461 -0.021180 7 H 0.655942 -0.038255 -0.001221 0.007410 -0.000274 0.000056 8 H -0.038255 0.583959 0.000062 -0.002088 -0.000211 0.000013 9 H -0.001221 0.000062 0.607351 -0.041509 -0.004189 -0.000136 10 H 0.007410 -0.002088 -0.041509 0.648829 -0.004131 -0.000206 11 H -0.000274 -0.000211 -0.004189 -0.004131 0.469611 -0.004189 12 H 0.000056 0.000013 -0.000136 -0.000206 -0.004189 0.607351 13 H 0.000494 0.000073 -0.000206 0.012746 -0.004131 -0.041509 14 H -0.000090 -0.000187 0.000013 0.000073 -0.000211 0.000062 15 H 0.015229 -0.000090 0.000056 0.000494 -0.000274 -0.001222 13 14 15 1 O 0.000157 -0.035891 -0.041870 2 C -0.000571 0.006071 -0.009708 3 C -0.005693 -0.000163 -0.000811 4 N -0.053826 0.003868 -0.000145 5 C 0.352927 -0.037010 -0.053304 6 C -0.044719 0.374826 0.346503 7 H 0.000494 -0.000090 0.015229 8 H 0.000073 -0.000187 -0.000090 9 H -0.000206 0.000013 0.000056 10 H 0.012746 0.000073 0.000494 11 H -0.004131 -0.000211 -0.000274 12 H -0.041509 0.000062 -0.001222 13 H 0.648830 -0.002089 0.007410 14 H -0.002089 0.583958 -0.038256 15 H 0.007410 -0.038256 0.655943 Mulliken atomic charges: 1 1 O -0.467756 2 C -0.021676 3 C -0.143716 4 N -0.560096 5 C -0.143717 6 C -0.021676 7 H 0.120043 8 H 0.145025 9 H 0.134112 10 H 0.130107 11 H 0.300062 12 H 0.134112 13 H 0.130107 14 H 0.145026 15 H 0.120043 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.467756 2 C 0.243392 3 C 0.120502 4 N -0.260034 5 C 0.120502 6 C 0.243393 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.695735 2 C 0.501296 3 C 0.312387 4 N -0.499998 5 C 0.312388 6 C 0.501295 7 H -0.081982 8 H -0.041018 9 H -0.047324 10 H -0.097846 11 H 0.104708 12 H -0.047324 13 H -0.097847 14 H -0.041016 15 H -0.081983 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.695735 2 C 0.378296 3 C 0.167216 4 N -0.395290 5 C 0.167216 6 C 0.378296 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 519.5660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.5319 Z= 0.4555 Tot= 1.5981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1852 YY= -37.6727 ZZ= -39.1715 XY= 0.0003 XZ= -0.0002 YZ= 2.4882 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4913 YY= -0.9962 ZZ= -2.4951 XY= 0.0003 XZ= -0.0002 YZ= 2.4882 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 11.7119 ZZZ= 2.2394 XYY= -0.0015 XXY= -2.7266 XXZ= 0.3128 XZZ= 0.0003 YZZ= -2.7577 YYZ= 1.1126 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.5497 YYYY= -267.2737 ZZZZ= -81.7888 XXXY= -0.0018 XXXZ= 0.0011 YYYX= -0.0007 YYYZ= 1.3351 ZZZX= -0.0001 ZZZY= 1.5731 XXYY= -92.1775 XXZZ= -65.2281 YYZZ= -65.0146 XXYZ= -4.1610 YYXZ= -0.0008 ZZXY= 0.0001 N-N= 2.628106655966D+02 E-N=-1.195787067488D+03 KE= 2.851369286443D+02 Exact polarizability: 58.413 0.001 49.494 0.000 0.627 45.290 Approx polarizability: 74.386 0.001 66.150 0.000 -2.451 66.605 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000612 0.000086344 -0.000871271 2 6 0.000034258 -0.000024586 0.000733408 3 6 -0.000121683 -0.000143925 0.000754889 4 7 0.000000960 0.000216032 -0.001092650 5 6 0.000122693 -0.000142534 0.000756053 6 6 -0.000036594 -0.000024578 0.000731735 7 1 0.000087610 -0.000027990 -0.000377346 8 1 0.000095767 0.000055595 0.000053583 9 1 -0.000090104 0.000049787 0.000027001 10 1 -0.000028757 -0.000025571 -0.000457838 11 1 0.000000548 -0.000070893 0.000496980 12 1 0.000089610 0.000049889 0.000027148 13 1 0.000028512 -0.000025056 -0.000457241 14 1 -0.000096080 0.000056189 0.000053610 15 1 -0.000087352 -0.000028705 -0.000378061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092650 RMS 0.000344008 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.3801597441D-04 Isotropic polarizability= 51.08 Bohr**3. 1 2 3 1 0.584284D+02 2 0.715296D-03 0.494995D+02 3 -0.612828D-04 0.601296D+00 0.453199D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.4735227875D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 3.1742482434D-04 Max difference in off-diagonal hyperpolarizabilities= 2.8029967438D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.946820D-03 K= 2 block: 1 2 1 -0.295580D+01 2 -0.451225D-02 0.416278D+02 K= 3 block: 1 2 3 1 0.813016D+01 2 0.464151D-03 0.259855D+01 3 0.169261D-02 -0.132114D+02 0.170686D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0015 -0.0008 -0.0007 9.0534 24.2871 27.2325 Low frequencies --- 266.3187 266.7211 421.6298 Diagonal vibrational polarizability: 5.0879473 6.5912895 7.2746247 Diagonal vibrational hyperpolarizability: -0.0003772 6.9610696 -3.3923168 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 -- 266.3165 266.7210 421.6274 Red. masses -- 1.7684 2.4964 1.8760 Frc consts -- 0.0739 0.1046 0.1965 IR Inten -- 1.2845 9.7575 0.0651 Raman Activ -- 0.0116 0.2718 0.5266 Depolar (P) -- 0.7500 0.6815 0.2721 Depolar (U) -- 0.8571 0.8106 0.4278 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.00 0.00 0.00 0.07 0.18 0.00 -0.01 0.11 2 6 -0.02 -0.04 0.12 0.05 -0.03 -0.08 0.09 0.01 -0.06 3 6 -0.02 0.04 -0.12 -0.07 -0.03 -0.09 0.09 -0.02 0.05 4 7 0.05 0.00 0.00 0.00 0.06 0.17 0.00 0.03 -0.11 5 6 -0.02 -0.04 0.12 0.07 -0.03 -0.09 -0.09 -0.02 0.05 6 6 -0.02 0.04 -0.12 -0.05 -0.03 -0.08 -0.09 0.01 -0.06 7 1 -0.21 -0.23 0.14 0.30 -0.07 -0.09 0.33 0.12 -0.08 8 1 0.05 0.04 0.35 -0.02 -0.05 -0.25 -0.02 0.00 -0.29 9 1 0.04 -0.04 -0.33 0.01 -0.05 -0.27 -0.02 0.00 0.31 10 1 -0.20 0.23 -0.14 -0.32 -0.07 -0.11 0.35 -0.15 0.08 11 1 0.04 0.00 0.00 0.00 0.00 0.39 0.00 0.03 -0.06 12 1 0.04 0.04 0.33 -0.01 -0.05 -0.27 0.02 0.00 0.31 13 1 -0.20 -0.23 0.14 0.32 -0.07 -0.11 -0.35 -0.15 0.08 14 1 0.05 -0.04 -0.35 0.02 -0.05 -0.25 0.02 0.00 -0.29 15 1 -0.21 0.23 -0.14 -0.30 -0.07 -0.09 -0.33 0.12 -0.08 4 5 6 A A A Frequencies -- 445.3265 482.5962 591.0211 Red. masses -- 4.7593 2.8327 1.5648 Frc consts -- 0.5561 0.3887 0.3220 IR Inten -- 7.2464 1.1142 31.9326 Raman Activ -- 0.5443 2.6543 0.4642 Depolar (P) -- 0.7166 0.7500 0.7222 Depolar (U) -- 0.8349 0.8571 0.8387 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.31 0.03 0.09 0.00 0.00 0.00 0.12 0.02 2 6 -0.10 0.05 -0.07 0.12 0.13 0.04 -0.06 -0.04 -0.02 3 6 -0.11 -0.05 0.08 -0.12 0.14 0.05 0.03 -0.05 -0.04 4 7 0.00 -0.33 -0.01 -0.10 0.00 0.00 0.00 0.08 -0.02 5 6 0.11 -0.05 0.08 -0.12 -0.14 -0.05 -0.03 -0.05 -0.04 6 6 0.10 0.05 -0.07 0.12 -0.13 -0.04 0.06 -0.04 -0.02 7 1 0.02 0.16 -0.08 0.25 0.33 0.03 -0.24 -0.27 0.00 8 1 -0.01 -0.18 -0.18 0.11 0.00 -0.16 0.02 0.03 0.23 9 1 -0.01 0.18 0.15 -0.12 -0.03 -0.15 -0.03 0.06 0.22 10 1 -0.02 -0.13 0.09 -0.26 0.32 0.03 0.24 -0.25 -0.01 11 1 0.00 -0.20 -0.57 0.10 0.00 0.00 0.00 -0.04 0.49 12 1 0.01 0.18 0.15 -0.12 0.03 0.15 0.03 0.06 0.22 13 1 0.02 -0.13 0.09 -0.26 -0.32 -0.03 -0.24 -0.25 -0.01 14 1 0.01 -0.18 -0.18 0.11 0.00 0.16 -0.02 0.03 0.23 15 1 -0.02 0.16 -0.08 0.25 -0.33 -0.03 0.24 -0.27 0.00 7 8 9 A A A Frequencies -- 807.9451 852.4003 874.5342 Red. masses -- 1.6471 3.3533 1.5608 Frc consts -- 0.6335 1.4355 0.7033 IR Inten -- 103.6570 8.6662 0.6910 Raman Activ -- 2.3001 15.3226 1.4864 Depolar (P) -- 0.7275 0.1571 0.7500 Depolar (U) -- 0.8423 0.2716 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.03 0.00 0.15 -0.10 -0.08 0.00 0.00 2 6 0.02 -0.01 -0.05 0.17 0.09 0.07 -0.02 -0.03 0.07 3 6 0.10 0.03 -0.04 0.15 -0.12 -0.02 0.05 -0.09 0.05 4 7 0.00 -0.02 0.15 0.00 -0.11 0.02 0.05 0.00 0.00 5 6 -0.10 0.03 -0.04 -0.15 -0.12 -0.02 0.05 0.09 -0.05 6 6 -0.02 -0.01 -0.05 -0.17 0.09 0.07 -0.02 0.03 -0.07 7 1 -0.09 -0.22 -0.02 0.02 0.12 0.06 0.14 0.29 0.03 8 1 0.01 0.17 0.16 0.16 0.18 0.17 -0.13 -0.11 -0.24 9 1 0.10 0.09 0.03 0.12 -0.38 -0.27 0.14 -0.26 -0.31 10 1 0.04 -0.18 -0.02 -0.04 0.06 -0.05 -0.20 0.24 0.01 11 1 0.00 0.18 -0.76 0.00 -0.17 0.30 -0.11 0.00 0.00 12 1 -0.10 0.09 0.03 -0.12 -0.38 -0.27 0.14 0.26 0.31 13 1 -0.04 -0.18 -0.02 0.04 0.06 -0.05 -0.20 -0.24 -0.01 14 1 -0.01 0.17 0.16 -0.16 0.18 0.17 -0.13 0.11 0.24 15 1 0.09 -0.22 -0.02 -0.02 0.12 0.06 0.14 -0.29 -0.03 10 11 12 A A A Frequencies -- 901.8708 928.5549 1047.3408 Red. masses -- 2.2732 2.4147 1.8558 Frc consts -- 1.0894 1.2267 1.1994 IR Inten -- 5.7805 13.6881 8.2307 Raman Activ -- 0.1202 1.4002 10.9703 Depolar (P) -- 0.7500 0.3682 0.7380 Depolar (U) -- 0.8571 0.5382 0.8493 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.00 0.00 0.00 0.12 -0.08 0.00 -0.06 0.04 2 6 0.07 0.15 0.01 0.11 -0.12 0.02 0.00 0.12 -0.01 3 6 0.07 -0.09 -0.06 -0.08 -0.01 0.06 -0.10 -0.09 -0.01 4 7 -0.12 0.00 0.00 0.00 0.15 -0.03 0.00 0.04 -0.03 5 6 0.07 0.09 0.06 0.08 -0.01 0.06 0.10 -0.09 -0.01 6 6 0.07 -0.15 -0.01 -0.11 -0.12 0.02 0.00 0.12 -0.01 7 1 -0.12 0.00 0.03 0.03 -0.10 0.01 -0.08 0.02 0.01 8 1 0.00 0.44 0.23 0.23 -0.29 0.06 -0.09 0.34 0.10 9 1 -0.07 -0.33 -0.05 -0.20 -0.23 0.06 -0.28 -0.31 0.10 10 1 0.01 -0.16 -0.05 -0.07 -0.01 0.05 -0.09 -0.31 0.00 11 1 -0.28 0.00 0.00 0.00 0.27 -0.54 0.00 0.10 -0.25 12 1 -0.07 0.33 0.05 0.20 -0.23 0.06 0.28 -0.31 0.10 13 1 0.01 0.16 0.05 0.07 -0.01 0.05 0.09 -0.31 0.00 14 1 0.00 -0.44 -0.23 -0.23 -0.29 0.06 0.09 0.34 0.10 15 1 -0.12 0.00 -0.03 -0.03 -0.10 0.01 0.08 0.02 0.01 13 14 15 A A A Frequencies -- 1091.6257 1104.5203 1134.2732 Red. masses -- 2.1477 1.6541 3.9303 Frc consts -- 1.5079 1.1890 2.9793 IR Inten -- 9.7831 0.0000 94.4742 Raman Activ -- 2.1613 0.6810 3.2476 Depolar (P) -- 0.6282 0.7500 0.7500 Depolar (U) -- 0.7717 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.04 -0.03 0.00 0.00 0.00 0.30 0.00 0.00 2 6 0.15 0.02 0.01 -0.02 0.00 0.11 -0.21 0.14 -0.04 3 6 -0.11 0.08 -0.04 -0.01 0.00 -0.13 0.06 -0.05 -0.02 4 7 0.00 -0.11 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 5 6 0.11 0.08 -0.04 -0.01 0.00 0.13 0.06 0.05 0.02 6 6 -0.15 0.02 0.01 -0.02 0.00 -0.11 -0.21 -0.14 0.04 7 1 0.10 -0.25 0.03 0.31 0.15 0.09 -0.06 0.27 -0.03 8 1 0.23 0.05 0.19 -0.14 -0.08 -0.23 -0.02 -0.13 -0.04 9 1 -0.08 0.36 0.23 -0.17 0.04 0.25 0.25 0.23 -0.12 10 1 0.11 -0.17 0.00 0.40 -0.02 -0.09 -0.12 -0.03 -0.03 11 1 0.00 -0.18 0.28 -0.17 0.00 0.00 -0.53 0.00 0.00 12 1 0.08 0.36 0.23 -0.17 -0.04 -0.25 0.25 -0.23 0.12 13 1 -0.11 -0.17 0.00 0.40 0.02 0.09 -0.12 0.03 0.03 14 1 -0.23 0.05 0.19 -0.14 0.08 0.23 -0.02 0.13 0.04 15 1 -0.10 -0.25 0.03 0.31 -0.15 -0.09 -0.06 -0.27 0.03 16 17 18 A A A Frequencies -- 1158.7835 1166.4956 1237.1437 Red. masses -- 2.1582 3.3820 1.1088 Frc consts -- 1.7075 2.7114 0.9998 IR Inten -- 2.2921 38.0795 7.1502 Raman Activ -- 2.1549 1.4397 17.9122 Depolar (P) -- 0.1237 0.7500 0.7500 Depolar (U) -- 0.2202 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.07 0.05 0.00 0.00 -0.02 0.00 0.00 2 6 0.04 -0.01 -0.14 -0.02 0.10 0.03 0.03 0.01 0.05 3 6 0.01 0.03 0.14 -0.17 -0.13 0.01 -0.01 -0.02 0.01 4 7 0.00 -0.02 -0.10 0.29 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.03 0.14 -0.17 0.13 -0.01 -0.01 0.02 -0.01 6 6 -0.04 -0.01 -0.14 -0.02 -0.10 -0.03 0.03 -0.01 -0.05 7 1 -0.28 -0.26 -0.10 -0.06 0.12 0.03 0.26 -0.18 0.07 8 1 0.09 0.20 0.22 0.04 0.02 0.05 -0.10 0.12 -0.04 9 1 0.12 -0.06 -0.19 -0.22 -0.18 0.09 0.24 0.37 -0.05 10 1 -0.30 0.16 0.10 -0.09 -0.39 0.02 -0.26 -0.32 0.03 11 1 0.00 -0.06 0.18 0.50 0.00 0.00 -0.08 0.00 0.00 12 1 -0.12 -0.06 -0.19 -0.22 0.18 -0.09 0.24 -0.37 0.05 13 1 0.30 0.16 0.10 -0.09 0.39 -0.02 -0.26 0.32 -0.03 14 1 -0.09 0.20 0.22 0.04 -0.02 -0.05 -0.10 -0.12 0.04 15 1 0.28 -0.26 -0.10 -0.06 -0.12 -0.03 0.26 0.18 -0.07 19 20 21 A A A Frequencies -- 1262.6048 1313.0328 1347.3380 Red. masses -- 1.2468 1.2423 1.1839 Frc consts -- 1.1710 1.2619 1.2662 IR Inten -- 6.1998 7.5609 3.6171 Raman Activ -- 3.0043 6.9324 23.0282 Depolar (P) -- 0.7500 0.7465 0.7335 Depolar (U) -- 0.8571 0.8549 0.8463 Atom AN X Y Z X Y Z X Y Z 1 8 0.08 0.00 0.00 0.00 0.01 -0.04 0.00 0.04 -0.06 2 6 -0.06 -0.02 -0.01 -0.01 0.01 0.05 -0.01 -0.04 0.02 3 6 0.03 0.04 0.02 0.02 -0.03 0.03 0.00 0.03 0.02 4 7 -0.02 0.00 0.00 0.00 0.05 -0.07 0.00 -0.03 0.00 5 6 0.03 -0.04 -0.02 -0.02 -0.03 0.03 0.00 0.03 0.02 6 6 -0.06 0.02 0.01 0.01 0.01 0.05 0.01 -0.04 0.02 7 1 0.23 -0.23 0.01 0.20 -0.10 0.05 0.27 -0.34 0.03 8 1 -0.32 0.30 -0.11 -0.06 0.02 -0.04 -0.34 0.34 -0.13 9 1 -0.15 -0.31 0.00 0.28 0.31 -0.11 -0.12 -0.15 0.05 10 1 -0.08 -0.04 0.02 -0.32 -0.37 0.03 0.01 0.11 0.02 11 1 0.33 0.00 0.00 0.00 0.05 -0.05 0.00 -0.04 0.05 12 1 -0.15 0.31 0.00 -0.28 0.31 -0.11 0.12 -0.15 0.05 13 1 -0.08 0.04 -0.02 0.32 -0.37 0.03 -0.01 0.11 0.02 14 1 -0.32 -0.30 0.11 0.06 0.02 -0.04 0.34 0.34 -0.13 15 1 0.23 0.23 -0.01 -0.20 -0.10 0.05 -0.27 -0.34 0.03 22 23 24 A A A Frequencies -- 1363.4155 1396.4157 1434.1733 Red. masses -- 1.2880 1.2109 1.3545 Frc consts -- 1.4107 1.3913 1.6415 IR Inten -- 30.1328 27.4241 5.9171 Raman Activ -- 6.2770 1.5344 0.2961 Depolar (P) -- 0.7500 0.7500 0.6433 Depolar (U) -- 0.8571 0.8571 0.7830 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.00 0.04 0.00 0.00 0.00 -0.02 0.00 2 6 0.02 -0.01 -0.03 0.03 -0.08 0.01 -0.05 0.07 0.00 3 6 -0.07 -0.07 0.03 0.00 0.01 -0.03 0.05 0.08 0.01 4 7 0.04 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 -0.01 5 6 -0.07 0.07 -0.03 0.00 -0.01 0.03 -0.05 0.08 0.01 6 6 0.02 0.01 0.03 0.03 0.08 -0.01 0.05 0.07 0.00 7 1 0.02 -0.11 -0.02 -0.26 0.49 -0.04 0.10 -0.30 0.02 8 1 -0.19 0.36 0.01 -0.20 0.27 0.01 0.19 -0.37 -0.08 9 1 0.08 0.20 0.03 0.05 0.12 0.00 -0.13 -0.33 -0.08 10 1 0.20 0.44 0.00 -0.04 -0.15 -0.01 -0.06 -0.25 0.02 11 1 -0.25 0.00 0.00 0.24 0.00 0.00 0.00 -0.06 0.08 12 1 0.08 -0.20 -0.03 0.05 -0.12 0.00 0.13 -0.33 -0.08 13 1 0.20 -0.44 0.00 -0.04 0.15 0.01 0.06 -0.25 0.02 14 1 -0.19 -0.36 -0.01 -0.20 -0.27 -0.01 -0.19 -0.37 -0.08 15 1 0.02 0.11 0.02 -0.26 -0.49 0.04 -0.10 -0.30 0.02 25 26 27 A A A Frequencies -- 1452.0178 1500.2223 1511.2096 Red. masses -- 1.4896 1.2617 1.0823 Frc consts -- 1.8504 1.6731 1.4562 IR Inten -- 1.6150 0.0229 0.1845 Raman Activ -- 8.5321 3.0079 34.5205 Depolar (P) -- 0.6826 0.7500 0.7500 Depolar (U) -- 0.8113 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 2 6 0.02 -0.09 0.01 0.02 -0.03 0.00 -0.03 -0.03 -0.03 3 6 0.02 0.11 -0.01 0.00 0.07 0.01 0.02 -0.01 -0.01 4 7 0.00 -0.04 -0.02 0.10 0.00 0.00 0.02 0.00 0.00 5 6 -0.02 0.11 -0.01 0.00 -0.07 -0.01 0.02 0.01 0.01 6 6 -0.02 -0.09 0.01 0.02 0.03 0.00 -0.03 0.03 0.03 7 1 -0.14 0.41 -0.03 -0.14 0.01 0.00 0.38 0.22 -0.05 8 1 -0.13 0.16 0.05 -0.09 0.07 -0.10 0.14 0.07 0.41 9 1 -0.10 -0.16 -0.06 -0.18 -0.12 0.16 -0.09 0.02 0.21 10 1 -0.11 -0.43 0.02 -0.23 -0.11 0.02 -0.20 0.11 -0.02 11 1 0.00 -0.07 0.12 -0.78 0.00 0.00 -0.04 0.00 0.00 12 1 0.10 -0.16 -0.06 -0.18 0.12 -0.16 -0.09 -0.02 -0.21 13 1 0.11 -0.43 0.02 -0.23 0.11 -0.02 -0.20 -0.11 0.02 14 1 0.13 0.16 0.04 -0.09 -0.07 0.10 0.14 -0.07 -0.41 15 1 0.14 0.41 -0.03 -0.14 -0.01 0.00 0.38 -0.21 0.05 28 29 30 A A A Frequencies -- 1517.2491 1523.0804 1530.2586 Red. masses -- 1.1459 1.1097 1.1076 Frc consts -- 1.5542 1.5167 1.5282 IR Inten -- 0.6697 8.8850 0.6794 Raman Activ -- 2.4344 0.3416 10.6946 Depolar (P) -- 0.7500 0.7275 0.5675 Depolar (U) -- 0.8571 0.8423 0.7241 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.02 -0.02 -0.01 -0.05 -0.01 -0.03 -0.03 -0.01 -0.02 3 6 -0.04 0.05 0.03 0.03 0.00 -0.01 -0.05 0.00 0.03 4 7 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 6 -0.04 -0.05 -0.03 -0.03 0.00 -0.01 0.05 0.00 0.03 6 6 -0.02 0.02 0.01 0.05 -0.01 -0.03 0.03 -0.01 -0.02 7 1 0.18 0.10 -0.03 0.40 0.16 -0.05 0.25 0.05 -0.03 8 1 0.03 0.07 0.20 0.16 0.03 0.40 0.06 0.06 0.23 9 1 0.09 -0.12 -0.40 -0.10 -0.02 0.23 0.14 -0.06 -0.40 10 1 0.36 -0.24 0.06 -0.23 0.10 -0.03 0.41 -0.10 0.05 11 1 -0.26 0.00 0.00 0.00 -0.01 0.03 0.00 0.02 -0.02 12 1 0.09 0.12 0.40 0.10 -0.02 0.23 -0.14 -0.06 -0.40 13 1 0.36 0.24 -0.06 0.23 0.10 -0.03 -0.41 -0.10 0.05 14 1 0.03 -0.07 -0.20 -0.16 0.03 0.40 -0.06 0.06 0.23 15 1 0.18 -0.10 0.03 -0.40 0.16 -0.05 -0.25 0.05 -0.03 31 32 33 A A A Frequencies -- 2943.3398 2949.7257 2998.0317 Red. masses -- 1.0730 1.0718 1.0693 Frc consts -- 5.4768 5.4946 5.6628 IR Inten -- 35.6688 109.2347 17.0193 Raman Activ -- 15.2374 196.8531 14.0426 Depolar (P) -- 0.7500 0.2042 0.7500 Depolar (U) -- 0.8571 0.3391 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.05 3 6 0.01 -0.01 -0.05 0.01 -0.01 -0.05 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.05 -0.01 -0.01 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.05 7 1 0.00 -0.01 -0.08 0.00 0.00 -0.07 0.01 0.06 0.68 8 1 0.01 0.00 0.00 0.02 0.01 -0.01 0.13 0.08 -0.08 9 1 -0.08 0.04 -0.05 -0.08 0.04 -0.05 -0.05 0.02 -0.03 10 1 -0.03 0.05 0.69 -0.04 0.04 0.69 0.00 0.00 0.06 11 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.08 -0.04 0.05 0.08 0.04 -0.05 -0.05 -0.02 0.03 13 1 -0.03 -0.05 -0.69 0.04 0.04 0.69 0.00 0.00 -0.06 14 1 0.01 0.00 0.00 -0.02 0.01 -0.01 0.13 -0.08 0.08 15 1 0.00 0.01 0.08 0.00 0.00 -0.07 0.01 -0.06 -0.68 34 35 36 A A A Frequencies -- 3004.2904 3079.4755 3080.0780 Red. masses -- 1.0697 1.0895 1.0909 Frc consts -- 5.6886 6.0871 6.0975 IR Inten -- 110.8872 58.6748 31.9500 Raman Activ -- 115.9342 82.6035 130.8381 Depolar (P) -- 0.1808 0.7500 0.1923 Depolar (U) -- 0.3062 0.8571 0.3226 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 -0.05 0.03 -0.03 -0.05 0.03 -0.03 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.05 -0.03 0.03 0.05 0.03 -0.03 6 6 0.01 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.02 0.05 0.68 0.00 0.01 0.05 0.00 0.01 0.07 8 1 0.12 0.07 -0.07 0.00 0.00 0.00 -0.01 -0.01 0.01 9 1 -0.06 0.03 -0.03 0.55 -0.31 0.28 0.56 -0.31 0.28 10 1 0.00 0.00 0.06 -0.01 0.01 0.09 -0.01 0.01 0.09 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.06 0.03 -0.03 0.56 0.31 -0.28 -0.55 -0.31 0.28 13 1 0.00 0.00 0.06 -0.01 -0.01 -0.09 0.01 0.01 0.09 14 1 -0.12 0.07 -0.07 0.00 0.00 0.00 0.01 -0.01 0.01 15 1 -0.02 0.05 0.68 0.00 -0.01 -0.05 0.00 0.01 0.07 37 38 39 A A A Frequencies -- 3110.2153 3112.3260 3500.8881 Red. masses -- 1.0945 1.0959 1.0748 Frc consts -- 6.2378 6.2544 7.7614 IR Inten -- 51.5496 32.0180 1.1372 Raman Activ -- 81.7007 135.3032 127.4031 Depolar (P) -- 0.7500 0.2182 0.2923 Depolar (U) -- 0.8571 0.3582 0.4523 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.03 -0.04 0.04 -0.03 0.03 0.00 0.00 0.00 7 1 -0.01 -0.02 -0.14 -0.01 -0.02 -0.14 0.00 0.00 0.00 8 1 0.53 0.34 -0.28 0.53 0.34 -0.28 0.00 0.00 0.00 9 1 0.02 -0.01 0.01 0.03 -0.02 0.01 -0.01 0.00 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.22 12 1 0.02 0.01 -0.01 -0.03 -0.02 0.01 0.01 0.00 0.00 13 1 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 14 1 0.53 -0.34 0.28 -0.53 0.34 -0.28 0.00 0.00 0.00 15 1 -0.01 0.02 0.14 0.01 -0.02 -0.14 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 87.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 367.79281 391.31713 675.66395 X -0.00011 1.00000 0.00000 Y 0.99946 0.00011 0.03280 Z -0.03280 0.00000 0.99946 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23550 0.22134 0.12819 Rotational constants (GHZ): 4.90695 4.61197 2.67106 Zero-point vibrational energy 357136.0 (Joules/Mol) 85.35756 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.17 383.75 606.63 640.72 694.35 (Kelvin) 850.35 1162.45 1226.41 1258.26 1297.59 1335.98 1506.89 1570.60 1589.16 1631.96 1667.23 1678.33 1779.97 1816.60 1889.16 1938.52 1961.65 2009.13 2063.45 2089.13 2158.48 2174.29 2182.98 2191.37 2201.70 4234.80 4243.99 4313.49 4322.50 4430.67 4431.54 4474.90 4477.94 5036.99 Zero-point correction= 0.136026 (Hartree/Particle) Thermal correction to Energy= 0.141288 Thermal correction to Enthalpy= 0.142232 Thermal correction to Gibbs Free Energy= 0.107611 Sum of electronic and zero-point Energies= -287.657426 Sum of electronic and thermal Energies= -287.652164 Sum of electronic and thermal Enthalpies= -287.651220 Sum of electronic and thermal Free Energies= -287.685841 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.659 20.253 72.866 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.305 Rotational 0.889 2.981 26.078 Vibrational 86.882 14.292 7.483 Vibration 1 0.672 1.735 1.620 Vibration 2 0.672 1.734 1.617 Vibration 3 0.784 1.423 0.886 Vibration 4 0.805 1.371 0.810 Vibration 5 0.839 1.289 0.703 Vibration 6 0.948 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.318137D-49 -49.497386 -113.971944 Total V=0 0.117509D+14 13.070071 30.094950 Vib (Bot) 0.892462D-62 -62.049410 -142.874047 Vib (Bot) 1 0.727039D+00 -0.138443 -0.318776 Vib (Bot) 2 0.725788D+00 -0.139190 -0.320497 Vib (Bot) 3 0.415938D+00 -0.380972 -0.877220 Vib (Bot) 4 0.386539D+00 -0.412807 -0.950523 Vib (Bot) 5 0.345784D+00 -0.461196 -1.061942 Vib (Bot) 6 0.254977D+00 -0.593498 -1.366581 Vib (V=0) 0.329645D+01 0.518047 1.192847 Vib (V=0) 1 0.138237D+01 0.140626 0.323803 Vib (V=0) 2 0.138134D+01 0.140302 0.323057 Vib (V=0) 3 0.115039D+01 0.060844 0.140099 Vib (V=0) 4 0.113199D+01 0.053843 0.123978 Vib (V=0) 5 0.110792D+01 0.044508 0.102484 Vib (V=0) 6 0.106126D+01 0.025822 0.059457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.319335D+08 7.504246 17.279165 Rotational 0.111629D+06 5.047778 11.622938 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000011917 0.000015520 0.000004010 2 6 -0.000040911 0.000009122 0.000096626 3 6 0.000022685 -0.000001877 -0.000039026 4 7 -0.000035344 -0.000028488 -0.000029681 5 6 0.000002741 -0.000038257 0.000023682 6 6 0.000008188 0.000092873 -0.000046809 7 1 0.000021283 -0.000000706 -0.000020807 8 1 0.000014435 0.000002703 -0.000010428 9 1 0.000003539 0.000002966 0.000000367 10 1 -0.000006478 -0.000010689 0.000009562 11 1 0.000002792 -0.000013927 -0.000007649 12 1 0.000002314 0.000000610 0.000004289 13 1 0.000002705 0.000002980 -0.000014981 14 1 0.000006779 -0.000010725 0.000013537 15 1 0.000007188 -0.000022104 0.000017307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096626 RMS 0.000026907 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000012( 1) 0.000016( 16) 0.000004( 31) 2 C -0.000041( 2) 0.000009( 17) 0.000097( 32) 3 C 0.000023( 3) -0.000002( 18) -0.000039( 33) 4 N -0.000035( 4) -0.000028( 19) -0.000030( 34) 5 C 0.000003( 5) -0.000038( 20) 0.000024( 35) 6 C 0.000008( 6) 0.000093( 21) -0.000047( 36) 7 H 0.000021( 7) -0.000001( 22) -0.000021( 37) 8 H 0.000014( 8) 0.000003( 23) -0.000010( 38) 9 H 0.000004( 9) 0.000003( 24) 0.000000( 39) 10 H -0.000006( 10) -0.000011( 25) 0.000010( 40) 11 H 0.000003( 11) -0.000014( 26) -0.000008( 41) 12 H 0.000002( 12) 0.000001( 27) 0.000004( 42) 13 H 0.000003( 13) 0.000003( 28) -0.000015( 43) 14 H 0.000007( 14) -0.000011( 29) 0.000014( 44) 15 H 0.000007( 15) -0.000022( 30) 0.000017( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000096626 RMS 0.000026907 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 --- 0.00468 0.00659 0.01312 0.02131 0.02212 Eigenvalues --- 0.03526 0.04663 0.04969 0.05834 0.06336 Eigenvalues --- 0.06506 0.06618 0.07247 0.07948 0.08432 Eigenvalues --- 0.09560 0.10765 0.13758 0.15479 0.16084 Eigenvalues --- 0.17379 0.20207 0.20796 0.23705 0.26568 Eigenvalues --- 0.33138 0.43766 0.51031 0.58998 0.66364 Eigenvalues --- 0.68941 0.69648 0.78997 0.79424 0.83218 Eigenvalues --- 0.86927 0.87279 0.91006 1.02539 Angle between quadratic step and forces= 68.19 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000014 -0.000010 -0.000007 0.000007 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04894 -0.00001 0.00000 0.00010 0.00008 -2.04887 Y1 -1.11403 0.00002 0.00000 0.00009 0.00011 -1.11392 Z1 -1.34520 0.00000 0.00000 0.00009 0.00009 -1.34511 X2 -2.02670 -0.00004 0.00000 -0.00006 -0.00006 -2.02676 Y2 -1.09100 0.00001 0.00000 -0.00004 -0.00003 -1.09103 Z2 1.34452 0.00010 0.00000 0.00024 0.00024 1.34476 X3 0.67489 0.00002 0.00000 -0.00004 -0.00004 0.67485 Y3 -1.06682 0.00000 0.00000 -0.00009 -0.00011 -1.06693 Z3 2.36185 -0.00004 0.00000 0.00007 0.00006 2.36191 X4 1.97302 -0.00004 0.00000 -0.00015 -0.00013 1.97288 Y4 1.15653 -0.00003 0.00000 -0.00032 -0.00036 1.15617 Z4 1.34326 -0.00003 0.00000 -0.00024 -0.00027 1.34300 X5 1.98386 0.00000 0.00000 0.00003 0.00003 1.98389 Y5 1.09818 -0.00004 0.00000 0.00001 -0.00003 1.09815 Z5 -1.42485 0.00002 0.00000 -0.00012 -0.00015 -1.42499 X6 -0.75100 0.00001 0.00000 0.00008 0.00007 -0.75093 Y6 1.01893 0.00009 0.00000 0.00019 0.00019 1.01912 Z6 -2.34592 -0.00005 0.00000 -0.00013 -0.00014 -2.34606 X7 -3.04561 0.00002 0.00000 0.00005 0.00007 -3.04553 Y7 0.58168 0.00000 0.00000 0.00003 0.00005 0.58174 Z7 2.05424 -0.00002 0.00000 -0.00002 -0.00001 2.05424 X8 -3.03251 0.00001 0.00000 0.00009 0.00006 -3.03245 Y8 -2.79372 0.00000 0.00000 -0.00019 -0.00016 -2.79388 Z8 1.94928 -0.00001 0.00000 -0.00009 -0.00008 1.94920 X9 0.64514 0.00000 0.00000 0.00001 0.00002 0.64517 Y9 -0.94995 0.00000 0.00000 0.00050 0.00048 -0.94947 Z9 4.43087 0.00000 0.00000 0.00006 0.00004 4.43091 X10 1.59910 -0.00001 0.00000 -0.00016 -0.00019 1.59891 Y10 -2.86567 -0.00001 0.00000 -0.00033 -0.00037 -2.86603 Z10 1.82856 0.00001 0.00000 0.00067 0.00065 1.82922 X11 3.77551 0.00000 0.00000 -0.00021 -0.00018 3.77533 Y11 1.23017 -0.00001 0.00000 -0.00011 -0.00017 1.23000 Z11 2.00845 -0.00001 0.00000 -0.00014 -0.00018 2.00827 X12 2.91605 0.00000 0.00000 -0.00008 -0.00006 2.91599 Y12 2.80609 0.00000 0.00000 0.00029 0.00024 2.80633 Z12 -2.13862 0.00000 0.00000 0.00036 0.00033 -2.13829 X13 2.99208 0.00000 0.00000 0.00027 0.00024 2.99231 Y13 -0.56174 0.00000 0.00000 0.00037 0.00031 -0.56143 Z13 -2.20109 -0.00001 0.00000 -0.00059 -0.00063 -2.20172 X14 -0.83622 0.00001 0.00000 0.00007 0.00005 -0.83617 Y14 0.83880 -0.00001 0.00000 -0.00017 -0.00017 0.83863 Z14 -4.40430 0.00001 0.00000 -0.00006 -0.00006 -4.40437 X15 -1.71943 0.00001 0.00000 0.00003 0.00005 -1.71938 Y15 2.77510 -0.00002 0.00000 0.00000 0.00001 2.77511 Z15 -1.78225 0.00002 0.00000 0.00009 0.00009 -1.78216 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-5.451161D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H9N1O1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Morpholine (Tetrahydro-1,4-oxaz ine)||0,1|O,-1.0842531826,-0.5895198639,-0.7118490276|C,-1.0724835303, -0.5773308929,0.7114884319|C,0.3571360502,-0.5645366963,1.2498370471|N ,1.0440749023,0.6120090429,0.7108244362|C,1.049814472,0.58113336,-0.75 39963064|C,-0.3974120822,0.5391949955,-1.2414070306|H,-1.6116650011,0. 3078142945,1.0870583119|H,-1.6047369149,-1.4783709105,1.0315121474|H,0 .3413951788,-0.5026944336,2.3447146478|H,0.8462093566,-1.5164452847,0. 9676336112|H,1.997913966,0.6509755198,1.0628258052|H,1.5431066845,1.48 49176351,-1.1317096887|H,1.583338866,-0.2972621676,-1.1647670207|H,-0. 442506602,0.4438741747,-2.3306560454|H,-0.9098838475,1.4685221855,-0.9 431234536||Version=x86-Win32-G03RevB.04|State=1-A|HF=-287.7934521|RMSD =7.654e-009|RMSF=2.691e-005|Dipole=0.5583379,0.0691222,0.2325178|Dipol 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 03:30:07 2010.