Entering Gaussian System, Link 0=g03 Input=b0003.gjf Output=b0003.log Initial command: l1.exe .\gxx.inp b0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------- Cyclohexanone ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54458 0.50213 -0.19731 C 0.5316 0.50025 1.31309 H 1.55959 0.53417 1.68661 H 0.02481 1.41403 1.66134 C -0.23107 -0.72431 1.85832 H 0.34321 -1.63386 1.63343 C -1.62832 -0.83606 1.22983 H -0.30401 -0.65769 2.95089 H -2.2355 0.02891 1.53668 H -2.1432 -1.72827 1.60797 C -1.54831 -0.88421 -0.30328 H -2.55389 -0.92847 -0.73938 H -1.03128 -1.80398 -0.60978 C -0.79077 0.33106 -0.88151 H -1.38596 1.23984 -0.70258 H -0.65793 0.23692 -1.96054 N 1.68842 0.62203 -0.76244 O 1.59632 0.61461 -2.17652 H 2.52842 0.69408 -2.43027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544580 0.502132 -0.197312 2 6 0 0.531598 0.500250 1.313093 3 1 0 1.559591 0.534168 1.686605 4 1 0 0.024810 1.414032 1.661343 5 6 0 -0.231073 -0.724313 1.858322 6 1 0 0.343213 -1.633856 1.633433 7 6 0 -1.628318 -0.836059 1.229833 8 1 0 -0.304007 -0.657686 2.950890 9 1 0 -2.235496 0.028914 1.536681 10 1 0 -2.143195 -1.728272 1.607973 11 6 0 -1.548313 -0.884207 -0.303284 12 1 0 -2.553887 -0.928469 -0.739384 13 1 0 -1.031282 -1.803976 -0.609780 14 6 0 -0.790773 0.331064 -0.881507 15 1 0 -1.385959 1.239840 -0.702577 16 1 0 -0.657934 0.236916 -1.960536 17 7 0 1.688418 0.622034 -0.762444 18 8 0 1.596324 0.614609 -2.176517 19 1 0 2.528425 0.694082 -2.430268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510462 0.000000 3 H 2.140191 1.094272 0.000000 4 H 2.134555 1.101412 1.769280 0.000000 5 C 2.516235 1.542238 2.195391 2.162591 0.000000 6 H 2.820394 2.166222 2.486510 3.064601 1.098930 7 C 2.923865 2.541238 3.499847 2.825233 1.536157 8 H 3.460702 2.172886 2.547927 2.462329 1.097025 9 H 3.310512 2.815841 3.831507 2.653879 2.165298 10 H 3.931653 3.493964 4.339982 3.818006 2.174124 11 C 2.512642 2.975807 3.953544 3.408281 2.536381 12 H 3.455569 3.971664 4.994540 4.230895 3.490733 13 H 2.823404 3.383710 4.177670 4.077856 2.810255 14 C 1.510151 2.567793 3.487215 2.881681 2.988938 15 H 2.127554 2.878705 3.857775 2.758393 3.427807 16 H 2.150660 3.492990 4.278717 3.869076 3.961041 17 N 1.281450 2.379268 2.454009 3.044602 3.516463 18 O 2.244118 3.650218 3.864134 4.223494 4.627312 19 H 2.993088 4.247074 4.232358 4.850536 5.293267 6 7 8 9 10 6 H 0.000000 7 C 2.164788 0.000000 8 H 1.762810 2.178912 0.000000 9 H 3.069838 1.100454 2.490393 0.000000 10 H 2.488330 1.097330 2.516385 1.761052 0.000000 11 C 2.809041 1.535958 3.491312 2.165983 2.172380 12 H 3.810645 2.177850 4.330520 2.489663 2.513650 13 H 2.636319 2.162750 3.810680 3.068698 2.482037 14 C 3.386999 2.553706 3.987711 2.833046 3.502488 15 H 4.087188 2.846455 4.256647 2.683716 3.836892 16 H 4.173571 3.503052 5.004766 3.842198 4.336152 17 N 3.555115 4.134723 4.404122 4.586378 5.081739 18 O 4.597999 4.909783 5.614294 5.367841 5.813386 19 H 5.167988 5.745970 6.229511 6.234907 6.633190 11 12 13 14 15 11 C 0.000000 12 H 1.096960 0.000000 13 H 1.098742 1.761146 0.000000 14 C 1.544375 2.171449 2.165659 0.000000 15 H 2.167342 2.463123 3.065815 1.100970 0.000000 16 H 2.190017 2.538497 2.475716 1.091244 1.765881 17 N 3.599446 4.516828 3.647684 2.499045 3.136409 18 O 3.955273 4.655178 3.899812 2.730509 3.384881 19 H 4.861568 5.596575 4.714444 3.680695 4.313370 16 17 18 19 16 H 0.000000 17 N 2.662538 0.000000 18 O 2.295861 1.417088 0.000000 19 H 3.253080 1.868806 0.969287 0.000000 Stoichiometry C6H11NO Framework group C1[X(C6H11NO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654813 -0.320370 0.237107 2 6 0 -0.393892 -1.396915 0.387991 3 1 0 0.020765 -2.357405 0.067132 4 1 0 -0.651312 -1.489736 1.454869 5 6 0 -1.671683 -1.038592 -0.397727 6 1 0 -1.454395 -1.080271 -1.474154 7 6 0 -2.174234 0.366692 -0.033865 8 1 0 -2.448188 -1.788382 -0.201970 9 1 0 -2.484084 0.380192 1.021981 10 1 0 -3.065862 0.614299 -0.623629 11 6 0 -1.083697 1.424754 -0.258365 12 1 0 -1.444353 2.417323 0.038376 13 1 0 -0.850457 1.481918 -1.330543 14 6 0 0.210380 1.095401 0.517511 15 1 0 0.011046 1.184196 1.596639 16 1 0 1.006773 1.800954 0.275097 17 7 0 1.818995 -0.700435 -0.140182 18 8 0 2.730753 0.378762 -0.250492 19 1 0 3.530954 -0.075960 -0.554505 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8024606 1.4955532 1.1743435 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.237416896268 -0.605412281604 0.448066524569 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.237416896268 -0.605412281604 0.448066524569 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.237416896268 -0.605412281604 0.448066524569 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.237416896268 -0.605412281604 0.448066524569 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.744347357931 -2.639787358338 0.733196783138 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 -0.744347357931 -2.639787358338 0.733196783138 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 -0.744347357931 -2.639787358338 0.733196783138 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.744347357931 -2.639787358338 0.733196783138 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.039240183065 -4.454850149830 0.126861619013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.039240183065 -4.454850149830 0.126861619013 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.230801759474 -2.815192437914 2.749303880969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.230801759474 -2.815192437914 2.749303880969 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -3.159023578812 -1.962655198086 -0.751594642065 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 14 SP 3 bf 36 - 39 -3.159023578812 -1.962655198086 -0.751594642065 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 15 SP 1 bf 40 - 43 -3.159023578812 -1.962655198086 -0.751594642065 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -3.159023578812 -1.962655198086 -0.751594642065 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.748408557749 -2.041416809619 -2.785747850567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -2.748408557749 -2.041416809619 -2.785747850567 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -4.108706094217 0.692948374753 -0.063995312819 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 C7 Shell 20 SP 3 bf 53 - 56 -4.108706094217 0.692948374753 -0.063995312819 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 C7 Shell 21 SP 1 bf 57 - 60 -4.108706094217 0.692948374753 -0.063995312819 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -4.108706094217 0.692948374753 -0.063995312819 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.626404065350 -3.379552058455 -0.381667628690 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.626404065350 -3.379552058455 -0.381667628690 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -4.694238827975 0.718458521323 1.931263985608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -4.694238827975 0.718458521323 1.931263985608 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -5.793639275881 1.160857697733 -1.178488527746 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -5.793639275881 1.160857697733 -1.178488527746 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.047890096642 2.692395237123 -0.488239770064 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 C11 Shell 30 SP 3 bf 74 - 77 -2.047890096642 2.692395237123 -0.488239770064 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 C11 Shell 31 SP 1 bf 78 - 81 -2.047890096642 2.692395237123 -0.488239770064 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.047890096642 2.692395237123 -0.488239770064 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -2.729431923198 4.568078548363 0.072519445738 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -2.729431923198 4.568078548363 0.072519445738 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -1.607131533494 2.800419177844 -2.514362450142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -1.607131533494 2.800419177844 -2.514362450142 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 0.397561140883 2.070007796072 0.977954790504 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 C14 Shell 38 SP 3 bf 93 - 96 0.397561140883 2.070007796072 0.977954790504 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 C14 Shell 39 SP 1 bf 97 - 100 0.397561140883 2.070007796072 0.977954790504 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 0.397561140883 2.070007796072 0.977954790504 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 0.020874639337 2.237806650998 3.017210827789 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 0.020874639337 2.237806650998 3.017210827789 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 1.902526177323 3.403310386386 0.519857613781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 1.902526177323 3.403310386386 0.519857613781 0.1612777588D+00 0.1000000000D+01 Atom N17 Shell 45 S 6 bf 111 - 111 3.437401848446 -1.323630239234 -0.264904950485 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 N17 Shell 46 SP 3 bf 112 - 115 3.437401848446 -1.323630239234 -0.264904950485 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 N17 Shell 47 SP 1 bf 116 - 119 3.437401848446 -1.323630239234 -0.264904950485 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N17 Shell 48 D 1 bf 120 - 125 3.437401848446 -1.323630239234 -0.264904950485 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 5.160375069144 0.715756968603 -0.473360518353 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 O18 Shell 50 SP 3 bf 127 - 130 5.160375069144 0.715756968603 -0.473360518353 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 O18 Shell 51 SP 1 bf 131 - 134 5.160375069144 0.715756968603 -0.473360518353 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 5.160375069144 0.715756968603 -0.473360518353 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 53 S 3 bf 141 - 141 6.672535993829 -0.143543020534 -1.047862355114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 54 S 1 bf 142 - 142 6.672535993829 -0.143543020534 -1.047862355114 0.1612777588D+00 0.1000000000D+01 There are 142 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 386.2617385914 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -365.188377250 A.U. after 14 cycles Convg = 0.6382D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 60 IRICut= 60 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 60 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 57 vectors were produced by pass 1. 57 vectors were produced by pass 2. 57 vectors were produced by pass 3. 57 vectors were produced by pass 4. 27 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.58D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 72.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17284 -14.36694 -10.21562 -10.18620 -10.18544 Alpha occ. eigenvalues -- -10.18509 -10.18459 -10.18305 -1.05972 -0.86723 Alpha occ. eigenvalues -- -0.80492 -0.74604 -0.70215 -0.61924 -0.58170 Alpha occ. eigenvalues -- -0.53247 -0.49645 -0.47450 -0.44503 -0.43292 Alpha occ. eigenvalues -- -0.42903 -0.40515 -0.38636 -0.37477 -0.37243 Alpha occ. eigenvalues -- -0.34679 -0.33054 -0.32079 -0.31523 -0.25907 Alpha occ. eigenvalues -- -0.23705 Alpha virt. eigenvalues -- 0.01412 0.08192 0.09804 0.11777 0.13359 Alpha virt. eigenvalues -- 0.14702 0.15344 0.16497 0.16921 0.17488 Alpha virt. eigenvalues -- 0.17564 0.18552 0.19996 0.22562 0.23650 Alpha virt. eigenvalues -- 0.24906 0.27650 0.27693 0.33014 0.40585 Alpha virt. eigenvalues -- 0.52241 0.52745 0.53960 0.55411 0.56691 Alpha virt. eigenvalues -- 0.59041 0.60520 0.63736 0.64479 0.66173 Alpha virt. eigenvalues -- 0.67111 0.72182 0.73301 0.75376 0.77337 Alpha virt. eigenvalues -- 0.78240 0.79030 0.80165 0.82953 0.85264 Alpha virt. eigenvalues -- 0.85885 0.86487 0.88275 0.88893 0.91649 Alpha virt. eigenvalues -- 0.93470 0.93991 0.94513 0.95446 0.96295 Alpha virt. eigenvalues -- 0.97685 1.02400 1.06620 1.07476 1.18110 Alpha virt. eigenvalues -- 1.19017 1.27593 1.30991 1.36537 1.38919 Alpha virt. eigenvalues -- 1.41769 1.46512 1.50793 1.54379 1.57133 Alpha virt. eigenvalues -- 1.62544 1.67154 1.69939 1.73842 1.77191 Alpha virt. eigenvalues -- 1.79954 1.84221 1.87691 1.90262 1.91499 Alpha virt. eigenvalues -- 1.95463 1.96485 1.97612 2.00215 2.05675 Alpha virt. eigenvalues -- 2.08108 2.11417 2.13808 2.15646 2.28720 Alpha virt. eigenvalues -- 2.30291 2.31617 2.36150 2.36513 2.37820 Alpha virt. eigenvalues -- 2.40849 2.43646 2.46487 2.48386 2.53337 Alpha virt. eigenvalues -- 2.60740 2.64174 2.68331 2.69858 2.73280 Alpha virt. eigenvalues -- 2.82933 2.97474 3.09115 3.67307 3.96568 Alpha virt. eigenvalues -- 4.11692 4.24012 4.26024 4.51873 4.54831 Alpha virt. eigenvalues -- 4.55664 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17284 -14.36694 -10.21562 -10.18620 -10.18544 1 1 C 1S -0.00001 0.00004 0.99281 -0.00426 -0.00121 2 2S 0.00006 0.00033 0.04946 -0.00048 -0.00043 3 2PX 0.00005 0.00001 0.00016 0.00011 0.00006 4 2PY 0.00007 -0.00007 -0.00009 0.00019 -0.00019 5 2PZ -0.00001 -0.00001 -0.00017 0.00001 0.00000 6 3S 0.00095 -0.00028 -0.01227 0.00502 0.00289 7 3PX -0.00106 -0.00069 0.00445 -0.00276 -0.00077 8 3PY -0.00009 0.00087 -0.00175 -0.00379 0.00197 9 3PZ 0.00033 0.00030 -0.00108 0.00007 0.00022 10 4XX -0.00014 -0.00046 -0.00870 -0.00019 -0.00008 11 4YY -0.00002 0.00002 -0.00930 -0.00029 -0.00018 12 4ZZ -0.00002 -0.00007 -0.00942 -0.00012 -0.00017 13 4XY -0.00001 0.00012 -0.00027 -0.00011 0.00000 14 4XZ 0.00004 0.00016 -0.00030 0.00002 0.00006 15 4YZ 0.00000 -0.00003 0.00011 0.00004 -0.00002 16 2 C 1S 0.00002 0.00000 0.00408 0.99114 0.00128 17 2S 0.00009 0.00004 0.00012 0.05054 0.00010 18 2PX -0.00002 0.00002 -0.00010 -0.00002 -0.00001 19 2PY -0.00001 0.00002 -0.00015 0.00026 -0.00004 20 2PZ 0.00001 0.00000 0.00003 0.00005 0.00005 21 3S -0.00092 0.00026 0.00296 -0.02208 -0.00048 22 3PX -0.00022 -0.00013 0.00086 -0.00057 0.00045 23 3PY -0.00044 -0.00018 0.00189 -0.00243 -0.00058 24 3PZ -0.00009 -0.00001 0.00045 0.00070 -0.00006 25 4XX 0.00003 -0.00007 -0.00042 -0.00896 0.00006 26 4YY 0.00001 0.00000 -0.00023 -0.00885 -0.00005 27 4ZZ 0.00003 0.00000 -0.00009 -0.00881 -0.00005 28 4XY -0.00002 -0.00002 -0.00016 -0.00007 0.00002 29 4XZ 0.00000 0.00003 0.00004 -0.00007 -0.00001 30 4YZ 0.00000 0.00000 0.00005 0.00010 0.00003 31 3 H 1S 0.00002 0.00006 0.00000 0.00009 -0.00002 32 2S -0.00007 -0.00029 0.00039 0.00256 -0.00019 33 4 H 1S 0.00004 -0.00001 -0.00024 0.00017 0.00009 34 2S 0.00007 -0.00005 0.00016 0.00297 -0.00001 35 5 C 1S 0.00001 0.00000 -0.00016 0.06178 0.00054 36 2S 0.00002 0.00003 -0.00038 0.00286 -0.00028 37 2PX 0.00003 -0.00001 -0.00019 0.00000 -0.00003 38 2PY 0.00000 0.00000 -0.00002 -0.00004 -0.00017 39 2PZ 0.00000 0.00001 0.00003 0.00000 0.00001 40 3S 0.00000 -0.00021 0.00139 0.00353 0.00119 41 3PX -0.00012 0.00001 0.00107 0.00226 0.00032 42 3PY 0.00000 -0.00002 0.00063 -0.00062 0.00064 43 3PZ 0.00001 -0.00012 -0.00025 0.00083 -0.00003 44 4XX 0.00001 0.00000 -0.00002 -0.00083 -0.00008 45 4YY 0.00001 -0.00001 -0.00007 -0.00077 -0.00007 46 4ZZ 0.00001 0.00001 -0.00010 -0.00073 -0.00014 47 4XY -0.00001 0.00000 0.00003 0.00008 0.00003 48 4XZ 0.00000 -0.00001 0.00004 -0.00015 0.00000 49 4YZ 0.00000 0.00000 0.00001 0.00005 0.00000 50 6 H 1S 0.00000 -0.00001 -0.00021 -0.00024 -0.00007 51 2S 0.00003 -0.00002 -0.00025 0.00011 -0.00029 52 7 C 1S -0.00001 0.00000 0.00004 0.00068 0.04105 53 2S -0.00005 0.00000 0.00014 -0.00035 0.00173 54 2PX 0.00000 0.00000 0.00000 -0.00009 -0.00010 55 2PY 0.00000 0.00000 0.00000 0.00016 -0.00003 56 2PZ -0.00003 0.00000 0.00002 -0.00007 -0.00001 57 3S 0.00030 0.00003 -0.00105 0.00175 0.00392 58 3PX 0.00017 0.00000 -0.00093 0.00086 0.00184 59 3PY 0.00011 -0.00010 0.00022 -0.00052 0.00171 60 3PZ 0.00019 0.00001 0.00022 0.00039 0.00011 61 4XX -0.00001 0.00000 -0.00003 -0.00007 -0.00062 62 4YY -0.00001 0.00000 0.00009 -0.00013 -0.00070 63 4ZZ -0.00001 0.00000 0.00001 -0.00013 -0.00050 64 4XY 0.00001 -0.00001 0.00003 -0.00003 -0.00012 65 4XZ 0.00000 0.00000 0.00006 0.00003 0.00005 66 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00004 67 8 H 1S 0.00000 0.00002 0.00003 -0.00011 -0.00003 68 2S -0.00007 0.00001 0.00056 0.00012 0.00041 69 9 H 1S -0.00004 -0.00001 0.00009 -0.00013 -0.00024 70 2S -0.00007 0.00001 -0.00028 -0.00033 0.00001 71 10 H 1S 0.00001 0.00000 -0.00001 -0.00002 -0.00012 72 2S 0.00006 0.00000 -0.00014 0.00049 0.00025 73 11 C 1S 0.00001 0.00000 -0.00016 0.00026 0.94787 74 2S 0.00007 0.00001 -0.00035 0.00024 0.04788 75 2PX -0.00003 0.00002 -0.00018 0.00000 0.00011 76 2PY 0.00000 -0.00001 0.00010 0.00001 -0.00014 77 2PZ 0.00002 0.00000 0.00003 -0.00007 0.00003 78 3S -0.00048 0.00003 0.00118 -0.00168 -0.01771 79 3PX 0.00004 -0.00011 0.00063 -0.00035 0.00014 80 3PY 0.00003 0.00005 -0.00096 0.00091 0.00137 81 3PZ -0.00028 0.00008 -0.00037 -0.00004 -0.00041 82 4XX -0.00001 0.00001 -0.00006 0.00007 -0.00863 83 4YY -0.00001 0.00000 -0.00003 0.00000 -0.00851 84 4ZZ 0.00002 0.00001 -0.00010 0.00002 -0.00847 85 4XY -0.00001 0.00001 -0.00004 0.00002 -0.00005 86 4XZ -0.00002 0.00000 0.00003 0.00001 -0.00011 87 4YZ 0.00000 0.00000 -0.00001 0.00006 0.00009 88 12 H 1S 0.00004 -0.00001 0.00004 -0.00001 -0.00001 89 2S 0.00003 -0.00007 0.00059 -0.00014 0.00232 90 13 H 1S -0.00003 0.00002 -0.00020 0.00015 0.00005 91 2S -0.00003 0.00004 -0.00024 0.00009 0.00279 92 14 C 1S 0.00001 0.00000 0.00393 -0.00535 0.29311 93 2S 0.00003 0.00005 0.00001 -0.00076 0.01471 94 2PX 0.00006 -0.00005 0.00002 0.00005 -0.00001 95 2PY -0.00007 0.00005 0.00016 0.00012 -0.00005 96 2PZ -0.00001 0.00002 0.00004 -0.00005 0.00004 97 3S 0.00009 -0.00055 0.00407 0.00299 -0.00232 98 3PX -0.00005 0.00003 0.00005 0.00006 -0.00195 99 3PY 0.00082 0.00031 -0.00245 -0.00093 0.00139 100 3PZ -0.00004 -0.00004 0.00006 -0.00026 -0.00076 101 4XX 0.00004 -0.00003 -0.00027 -0.00001 -0.00291 102 4YY -0.00004 -0.00003 -0.00040 -0.00004 -0.00283 103 4ZZ 0.00005 -0.00003 -0.00011 -0.00011 -0.00279 104 4XY -0.00001 0.00005 0.00015 -0.00004 0.00012 105 4XZ 0.00002 0.00001 0.00002 -0.00001 -0.00017 106 4YZ -0.00002 -0.00001 -0.00008 0.00005 0.00004 107 15 H 1S -0.00003 0.00004 -0.00027 -0.00013 -0.00014 108 2S 0.00001 0.00000 0.00019 -0.00028 0.00090 109 16 H 1S 0.00013 -0.00001 -0.00002 -0.00006 -0.00010 110 2S -0.00089 -0.00004 0.00029 0.00003 0.00070 111 17 N 1S 0.00000 0.99282 -0.00023 -0.00002 0.00001 112 2S 0.00016 0.03435 0.00008 -0.00013 0.00004 113 2PX 0.00016 -0.00037 0.00029 0.00004 -0.00002 114 2PY 0.00028 0.00168 -0.00014 0.00001 0.00002 115 2PZ 0.00000 0.00033 -0.00006 0.00000 -0.00003 116 3S -0.00072 0.00376 -0.00175 -0.00001 -0.00022 117 3PX -0.00039 -0.00061 0.00119 -0.00017 -0.00024 118 3PY -0.00048 -0.00089 -0.00034 0.00027 -0.00056 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0.00003 0.00002 0.00000 0.00093 -0.00001 141 19 H 1S -0.00643 -0.00541 0.00084 -0.00049 0.00053 142 2S -0.00286 -0.00585 -0.00013 -0.00056 0.00103 121 122 123 124 125 121 4YY 0.00345 122 4ZZ -0.00007 0.00121 123 4XY 0.00000 0.00000 0.00295 124 4XZ 0.00000 0.00000 0.00000 0.00163 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 126 18 O 1S -0.00008 0.00000 -0.00011 0.00000 0.00000 127 2S 0.00198 -0.00010 0.00229 -0.00001 0.00002 128 2PX 0.00350 -0.00017 0.00150 0.00002 0.00010 129 2PY 0.00077 -0.00023 0.00229 0.00004 -0.00002 130 2PZ 0.00002 0.00004 0.00009 0.00120 0.00118 131 3S 0.00497 -0.00033 0.00197 -0.00004 0.00001 132 3PX 0.00484 -0.00063 0.00023 0.00001 0.00007 133 3PY 0.00154 -0.00127 0.00073 0.00002 -0.00001 134 3PZ -0.00001 -0.00005 0.00005 0.00226 0.00196 135 4XX 0.00007 -0.00002 -0.00011 0.00000 -0.00001 136 4YY -0.00003 -0.00006 0.00038 0.00000 0.00000 137 4ZZ -0.00003 0.00003 -0.00005 0.00000 0.00000 138 4XY 0.00025 -0.00007 0.00011 0.00000 0.00001 139 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00004 140 4YZ 0.00000 0.00000 0.00000 0.00009 0.00015 141 19 H 1S -0.00007 0.00001 -0.00004 0.00006 0.00000 142 2S -0.00080 0.00020 -0.00020 0.00007 0.00000 126 127 128 129 130 126 18 O 1S 2.07591 127 2S -0.04244 0.52317 128 2PX 0.00000 0.00000 0.55614 129 2PY 0.00000 0.00000 0.00000 0.64041 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.81430 131 3S -0.04011 0.44263 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.15548 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.20828 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.29655 135 4XX -0.00072 0.00696 0.00000 0.00000 0.00000 136 4YY -0.00043 -0.00348 0.00000 0.00000 0.00000 137 4ZZ -0.00042 -0.00427 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S -0.00104 0.01930 0.06100 0.02210 0.00904 142 2S 0.00122 -0.01551 0.01802 0.00564 0.00263 131 132 133 134 135 131 3S 0.72323 132 3PX 0.00000 0.17609 133 3PY 0.00000 0.00000 0.27351 134 3PZ 0.00000 0.00000 0.00000 0.43297 135 4XX 0.00642 0.00000 0.00000 0.00000 0.00183 136 4YY -0.01461 0.00000 0.00000 0.00000 0.00001 137 4ZZ -0.00524 0.00000 0.00000 0.00000 -0.00002 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S -0.00082 0.06597 0.02900 0.01031 0.00569 142 2S -0.06244 0.03121 0.01183 0.00482 0.00243 136 137 138 139 140 136 4YY 0.00381 137 4ZZ -0.00011 0.00060 138 4XY 0.00000 0.00000 0.00270 139 4XZ 0.00000 0.00000 0.00000 0.00072 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00175 141 19 H 1S 0.00221 0.00010 0.00484 0.00143 0.00074 142 2S 0.00182 0.00064 0.00047 0.00011 0.00007 141 142 141 19 H 1S 0.19908 142 2S 0.06050 0.05699 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.72202 3 2PX 0.73052 4 2PY 0.73726 5 2PZ 0.57243 6 3S 0.38219 7 3PX 0.05616 8 3PY 0.13139 9 3PZ 0.32001 10 4XX 0.00244 11 4YY 0.00081 12 4ZZ -0.02158 13 4XY 0.01896 14 4XZ 0.01068 15 4YZ 0.00580 16 2 C 1S 1.99221 17 2S 0.68012 18 2PX 0.70015 19 2PY 0.70963 20 2PZ 0.70846 21 3S 0.60619 22 3PX 0.27502 23 3PY 0.29937 24 3PZ 0.31922 25 4XX -0.00400 26 4YY 0.00310 27 4ZZ 0.00632 28 4XY 0.01102 29 4XZ 0.00662 30 4YZ 0.00340 31 3 H 1S 0.52749 32 2S 0.31412 33 4 H 1S 0.52731 34 2S 0.32950 35 5 C 1S 1.99215 36 2S 0.67929 37 2PX 0.69344 38 2PY 0.70025 39 2PZ 0.70610 40 3S 0.59906 41 3PX 0.28104 42 3PY 0.27240 43 3PZ 0.31429 44 4XX -0.00147 45 4YY -0.00074 46 4ZZ 0.00671 47 4XY 0.01178 48 4XZ 0.00568 49 4YZ 0.00351 50 6 H 1S 0.52984 51 2S 0.32932 52 7 C 1S 1.99215 53 2S 0.67892 54 2PX 0.70240 55 2PY 0.68878 56 2PZ 0.71118 57 3S 0.59575 58 3PX 0.29227 59 3PY 0.24995 60 3PZ 0.32380 61 4XX 0.00137 62 4YY -0.00428 63 4ZZ 0.00685 64 4XY 0.00887 65 4XZ 0.00848 66 4YZ 0.00412 67 8 H 1S 0.53118 68 2S 0.33257 69 9 H 1S 0.53050 70 2S 0.33982 71 10 H 1S 0.53095 72 2S 0.33294 73 11 C 1S 1.99214 74 2S 0.67939 75 2PX 0.68318 76 2PY 0.70782 77 2PZ 0.70769 78 3S 0.60013 79 3PX 0.25426 80 3PY 0.29694 81 3PZ 0.31784 82 4XX -0.00481 83 4YY 0.00475 84 4ZZ 0.00658 85 4XY 0.00909 86 4XZ 0.00685 87 4YZ 0.00309 88 12 H 1S 0.53115 89 2S 0.33183 90 13 H 1S 0.53001 91 2S 0.32753 92 14 C 1S 1.99221 93 2S 0.67831 94 2PX 0.71774 95 2PY 0.70013 96 2PZ 0.70661 97 3S 0.60314 98 3PX 0.29355 99 3PY 0.29452 100 3PZ 0.31506 101 4XX 0.00003 102 4YY 0.00003 103 4ZZ 0.00678 104 4XY 0.01097 105 4XZ 0.00514 106 4YZ 0.00351 107 15 H 1S 0.52562 108 2S 0.32619 109 16 H 1S 0.52570 110 2S 0.29392 111 17 N 1S 1.99250 112 2S 0.84178 113 2PX 0.75114 114 2PY 0.81712 115 2PZ 0.72580 116 3S 0.97572 117 3PX 0.28582 118 3PY 0.38123 119 3PZ 0.47147 120 4XX 0.00247 121 4YY -0.01371 122 4ZZ -0.01726 123 4XY 0.01961 124 4XZ 0.01216 125 4YZ 0.00650 126 18 O 1S 1.99258 127 2S 0.91993 128 2PX 0.83008 129 2PY 0.92490 130 2PZ 1.12486 131 3S 0.96222 132 3PX 0.45481 133 3PY 0.53863 134 3PZ 0.72842 135 4XX 0.02360 136 4YY 0.00435 137 4ZZ -0.01015 138 4XY 0.01499 139 4XZ 0.00422 140 4YZ 0.00473 141 19 H 1S 0.47758 142 2S 0.10984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.632552 0.393985 -0.030330 -0.040151 -0.038681 -0.001836 2 C 0.393985 5.114495 0.352075 0.361653 0.355364 -0.039897 3 H -0.030330 0.352075 0.568177 -0.029794 -0.026346 -0.003582 4 H -0.040151 0.361653 -0.029794 0.606795 -0.045843 0.006049 5 C -0.038681 0.355364 -0.026346 -0.045843 5.026577 0.371772 6 H -0.001836 -0.039897 -0.003582 0.006049 0.371772 0.599956 7 C -0.014467 -0.043943 0.004038 -0.004526 0.382448 -0.040292 8 H 0.004414 -0.030932 -0.002054 -0.004615 0.366842 -0.035513 9 H -0.002197 -0.002930 -0.000017 0.005128 -0.043110 0.005924 10 H 0.000238 0.004500 -0.000144 -0.000063 -0.031890 -0.004172 11 C -0.026756 -0.012286 -0.000024 -0.000725 -0.044426 -0.004831 12 H 0.003889 0.000154 0.000014 -0.000006 0.004785 -0.000007 13 H -0.003773 -0.000304 -0.000027 0.000139 -0.004997 0.004976 14 C 0.341031 -0.079765 0.006337 0.000311 -0.008290 -0.000090 15 H -0.036142 -0.001119 -0.000114 0.002899 -0.001087 0.000144 16 H -0.030577 0.004279 -0.000111 -0.000044 0.000118 -0.000014 17 N 0.570023 -0.062614 0.003719 -0.000348 0.000274 0.000595 18 O -0.064439 0.004499 -0.000186 -0.000058 -0.000046 -0.000027 19 H 0.004212 -0.000400 -0.000015 0.000007 0.000006 0.000000 7 8 9 10 11 12 1 C -0.014467 0.004414 -0.002197 0.000238 -0.026756 0.003889 2 C -0.043943 -0.030932 -0.002930 0.004500 -0.012286 0.000154 3 H 0.004038 -0.002054 -0.000017 -0.000144 -0.000024 0.000014 4 H -0.004526 -0.004615 0.005128 -0.000063 -0.000725 -0.000006 5 C 0.382448 0.366842 -0.043110 -0.031890 -0.044426 0.004785 6 H -0.040292 -0.035513 0.005924 -0.004172 -0.004831 -0.000007 7 C 5.004922 -0.032221 0.372447 0.369238 0.380942 -0.032495 8 H -0.032221 0.599699 -0.003963 -0.002446 0.004819 -0.000159 9 H 0.372447 -0.003963 0.614512 -0.036739 -0.042733 -0.004039 10 H 0.369238 -0.002446 -0.036739 0.599469 -0.031943 -0.002389 11 C 0.380942 0.004819 -0.042733 -0.031943 5.009017 0.368745 12 H -0.032495 -0.000159 -0.004039 -0.002389 0.368745 0.600167 13 H -0.040184 -0.000031 0.005913 -0.004166 0.374656 -0.036093 14 C -0.045464 -0.000023 -0.002620 0.004580 0.356709 -0.032982 15 H -0.003890 -0.000017 0.004791 -0.000052 -0.039045 -0.005348 16 H 0.003853 0.000009 -0.000018 -0.000131 -0.028605 -0.001162 17 N 0.000217 -0.000055 -0.000026 0.000003 0.001159 -0.000094 18 O -0.000003 0.000001 0.000000 0.000000 0.000309 -0.000006 19 H 0.000002 0.000000 0.000000 0.000000 -0.000028 0.000000 13 14 15 16 17 18 1 C -0.003773 0.341031 -0.036142 -0.030577 0.570023 -0.064439 2 C -0.000304 -0.079765 -0.001119 0.004279 -0.062614 0.004499 3 H -0.000027 0.006337 -0.000114 -0.000111 0.003719 -0.000186 4 H 0.000139 0.000311 0.002899 -0.000044 -0.000348 -0.000058 5 C -0.004997 -0.008290 -0.001087 0.000118 0.000274 -0.000046 6 H 0.004976 -0.000090 0.000144 -0.000014 0.000595 -0.000027 7 C -0.040184 -0.045464 -0.003890 0.003853 0.000217 -0.000003 8 H -0.000031 -0.000023 -0.000017 0.000009 -0.000055 0.000001 9 H 0.005913 -0.002620 0.004791 -0.000018 -0.000026 0.000000 10 H -0.004166 0.004580 -0.000052 -0.000131 0.000003 0.000000 11 C 0.374656 0.356709 -0.039045 -0.028605 0.001159 0.000309 12 H -0.036093 -0.032982 -0.005348 -0.001162 -0.000094 -0.000006 13 H 0.598476 -0.039342 0.005782 -0.003994 0.000479 0.000033 14 C -0.039342 5.164495 0.361632 0.369065 -0.053016 -0.015847 15 H 0.005782 0.361632 0.593177 -0.031266 0.000872 0.000631 16 H -0.003994 0.369065 -0.031266 0.536188 -0.011888 0.014392 17 N 0.000479 -0.053016 0.000872 -0.011888 6.719831 0.109970 18 O 0.000033 -0.015847 0.000631 0.014392 0.109970 8.236109 19 H -0.000007 0.001006 -0.000041 -0.000475 -0.026749 0.232829 19 1 C 0.004212 2 C -0.000400 3 H -0.000015 4 H 0.000007 5 C 0.000006 6 H 0.000000 7 C 0.000002 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.000028 12 H 0.000000 13 H -0.000007 14 C 0.001006 15 H -0.000041 16 H -0.000475 17 N -0.026749 18 O 0.232829 19 H 0.377074 Mulliken atomic charges: 1 1 C 0.339004 2 C -0.316813 3 H 0.158384 4 H 0.143192 5 C -0.263469 6 H 0.140844 7 C -0.260622 8 H 0.136246 9 H 0.129678 10 H 0.136108 11 C -0.264956 12 H 0.137025 13 H 0.142463 14 C -0.327729 15 H 0.148194 16 H 0.180382 17 N -0.252353 18 O -0.518159 19 H 0.412580 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339004 2 C -0.015237 3 H 0.000000 4 H 0.000000 5 C 0.013621 6 H 0.000000 7 C 0.005164 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.014533 12 H 0.000000 13 H 0.000000 14 C 0.000847 15 H 0.000000 16 H 0.000000 17 N -0.252353 18 O -0.105579 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.183405 2 C 0.066180 3 H -0.019733 4 H -0.049571 5 C 0.130819 6 H -0.043771 7 C 0.113848 8 H -0.062789 9 H -0.052513 10 H -0.056494 11 C 0.152478 12 H -0.062061 13 H -0.045066 14 C 0.017636 15 H -0.029073 16 H 0.005177 17 N 0.033902 18 O -0.565930 19 H 0.283552 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.183405 2 C -0.003123 3 H 0.000000 4 H 0.000000 5 C 0.024259 6 H 0.000000 7 C 0.004842 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.045352 12 H 0.000000 13 H 0.000000 14 C -0.006260 15 H 0.000000 16 H 0.000000 17 N 0.033902 18 O -0.282378 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1047.0234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8779 Y= 0.1916 Z= 0.0568 Tot= 0.9003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9868 YY= -49.7412 ZZ= -48.4235 XY= -0.1216 XZ= -1.7424 YZ= 0.0371 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7304 YY= -2.0240 ZZ= -0.7063 XY= -0.1216 XZ= -1.7424 YZ= 0.0371 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.2680 YYY= 2.3951 ZZZ= -0.8695 XYY= 0.0280 XXY= -3.1573 XXZ= -9.4219 XZZ= 4.8685 YZZ= 0.5821 YYZ= 0.4744 XYZ= 0.6131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.4039 YYYY= -376.7125 ZZZZ= -114.8612 XXXY= -11.7694 XXXZ= -38.9271 YYYX= 7.8167 YYYZ= 0.6477 ZZZX= -5.8069 ZZZY= -0.2788 XXYY= -213.3247 XXZZ= -156.4650 YYZZ= -84.6413 XXYZ= 0.6438 YYXZ= -1.4100 ZZXY= 0.5453 N-N= 3.862617385914D+02 E-N=-1.621878063888D+03 KE= 3.617435094480D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17284 29.03032 2 (A)--O -14.36694 21.96485 3 (A)--O -10.21562 15.88127 4 (A)--O -10.18620 15.88458 5 (A)--O -10.18544 15.88373 6 (A)--O -10.18509 15.88643 7 (A)--O -10.18459 15.88540 8 (A)--O -10.18305 15.88597 9 (A)--O -1.05972 2.44577 10 (A)--O -0.86723 1.89610 11 (A)--O -0.80492 1.57410 12 (A)--O -0.74604 1.39698 13 (A)--O -0.70215 1.59823 14 (A)--O -0.61924 1.37847 15 (A)--O -0.58170 1.40098 16 (A)--O -0.53247 1.56502 17 (A)--O -0.49645 1.34137 18 (A)--O -0.47450 1.48169 19 (A)--O -0.44503 1.21430 20 (A)--O -0.43292 1.26347 21 (A)--O -0.42903 1.15741 22 (A)--O -0.40515 1.36194 23 (A)--O -0.38636 1.28295 24 (A)--O -0.37477 1.41045 25 (A)--O -0.37243 1.64858 26 (A)--O -0.34679 1.15956 27 (A)--O -0.33054 1.21426 28 (A)--O -0.32079 1.33540 29 (A)--O -0.31523 1.39064 30 (A)--O -0.25907 2.06875 31 (A)--O -0.23705 1.98278 32 (A)--V 0.01412 1.72809 33 (A)--V 0.08192 1.51473 34 (A)--V 0.09804 1.04190 35 (A)--V 0.11777 0.91984 36 (A)--V 0.13359 1.01800 37 (A)--V 0.14702 1.90256 38 (A)--V 0.15344 1.35022 39 (A)--V 0.16497 1.07648 40 (A)--V 0.16921 1.08465 41 (A)--V 0.17488 1.14577 42 (A)--V 0.17564 0.98993 43 (A)--V 0.18552 1.26334 44 (A)--V 0.19996 1.41707 45 (A)--V 0.22562 1.54919 46 (A)--V 0.23650 1.45185 47 (A)--V 0.24906 1.82572 48 (A)--V 0.27650 1.51027 49 (A)--V 0.27693 1.65246 50 (A)--V 0.33014 1.78091 51 (A)--V 0.40585 1.71510 52 (A)--V 0.52241 1.87297 53 (A)--V 0.52745 1.72516 54 (A)--V 0.53960 1.86244 55 (A)--V 0.55411 1.89304 56 (A)--V 0.56691 1.90175 57 (A)--V 0.59041 2.07313 58 (A)--V 0.60520 2.33537 59 (A)--V 0.63736 2.60396 60 (A)--V 0.64479 2.55001 61 (A)--V 0.66173 2.54709 62 (A)--V 0.67111 2.52201 63 (A)--V 0.72182 2.66029 64 (A)--V 0.73301 2.74543 65 (A)--V 0.75376 2.21606 66 (A)--V 0.77337 2.46574 67 (A)--V 0.78240 2.52989 68 (A)--V 0.79030 2.72422 69 (A)--V 0.80165 2.64083 70 (A)--V 0.82953 2.40521 71 (A)--V 0.85264 2.69442 72 (A)--V 0.85885 2.64360 73 (A)--V 0.86487 2.54200 74 (A)--V 0.88275 2.49621 75 (A)--V 0.88893 2.54426 76 (A)--V 0.91649 2.57257 77 (A)--V 0.93470 2.73570 78 (A)--V 0.93991 2.59937 79 (A)--V 0.94513 2.45766 80 (A)--V 0.95446 2.81520 81 (A)--V 0.96295 2.81239 82 (A)--V 0.97685 3.00122 83 (A)--V 1.02400 2.71785 84 (A)--V 1.06620 2.33232 85 (A)--V 1.07476 2.18949 86 (A)--V 1.18110 2.31783 87 (A)--V 1.19017 2.37145 88 (A)--V 1.27593 2.72520 89 (A)--V 1.30991 2.54473 90 (A)--V 1.36537 2.56231 91 (A)--V 1.38919 2.58890 92 (A)--V 1.41769 2.63884 93 (A)--V 1.46512 2.70491 94 (A)--V 1.50793 2.57307 95 (A)--V 1.54379 2.65183 96 (A)--V 1.57133 2.70405 97 (A)--V 1.62544 2.72482 98 (A)--V 1.67154 2.81400 99 (A)--V 1.69939 2.83328 100 (A)--V 1.73842 3.03561 101 (A)--V 1.77191 2.86042 102 (A)--V 1.79954 3.18362 103 (A)--V 1.84221 3.06069 104 (A)--V 1.87691 3.37790 105 (A)--V 1.90262 3.14738 106 (A)--V 1.91499 3.21813 107 (A)--V 1.95463 3.28869 108 (A)--V 1.96485 3.34767 109 (A)--V 1.97612 3.33140 110 (A)--V 2.00215 3.37228 111 (A)--V 2.05675 3.42625 112 (A)--V 2.08108 3.43353 113 (A)--V 2.11417 3.57040 114 (A)--V 2.13808 3.47686 115 (A)--V 2.15646 3.64805 116 (A)--V 2.28720 3.68546 117 (A)--V 2.30291 3.60716 118 (A)--V 2.31617 3.68318 119 (A)--V 2.36150 3.76208 120 (A)--V 2.36513 3.69934 121 (A)--V 2.37820 3.79171 122 (A)--V 2.40849 3.75991 123 (A)--V 2.43646 3.79220 124 (A)--V 2.46487 3.84904 125 (A)--V 2.48386 3.96908 126 (A)--V 2.53337 3.88032 127 (A)--V 2.60740 4.16716 128 (A)--V 2.64174 4.14931 129 (A)--V 2.68331 4.26767 130 (A)--V 2.69858 4.23874 131 (A)--V 2.73280 4.31122 132 (A)--V 2.82933 4.52983 133 (A)--V 2.97474 4.82271 134 (A)--V 3.09115 4.72422 135 (A)--V 3.67307 10.08651 136 (A)--V 3.96568 10.22988 137 (A)--V 4.11692 10.16980 138 (A)--V 4.24012 10.32665 139 (A)--V 4.26024 10.39775 140 (A)--V 4.51873 10.49900 141 (A)--V 4.54831 10.56505 142 (A)--V 4.55664 10.38238 Total kinetic energy from orbitals= 3.617435094480D+02 Exact polarizability: 91.904 0.312 68.685 -5.311 0.765 56.446 Approx polarizability: 126.625 0.018 94.283 -12.841 1.745 86.444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031609 -0.000026058 0.000046089 2 6 0.000000296 -0.000000652 -0.000019587 3 1 -0.000007549 -0.000010851 0.000004957 4 1 0.000006650 -0.000008089 0.000002890 5 6 -0.000024428 -0.000006536 0.000000016 6 1 -0.000000568 0.000000302 -0.000002446 7 6 0.000007418 -0.000006402 0.000006783 8 1 -0.000009040 -0.000010116 -0.000003356 9 1 -0.000003250 -0.000004334 -0.000008537 10 1 0.000000085 -0.000000245 -0.000006691 11 6 -0.000004622 -0.000006139 -0.000011613 12 1 0.000005671 0.000008289 -0.000003628 13 1 -0.000002546 0.000007694 -0.000007857 14 6 0.000009194 0.000024159 -0.000010846 15 1 -0.000010414 -0.000000456 -0.000004702 16 1 0.000003379 0.000012118 0.000011965 17 7 -0.000039296 0.000035201 -0.000207268 18 8 0.000071606 -0.000006831 0.000200364 19 1 -0.000034193 -0.000001054 0.000013464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207268 RMS 0.000041823 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000032( 1) -0.000026( 20) 0.000046( 39) 2 C 0.000000( 2) -0.000001( 21) -0.000020( 40) 3 H -0.000008( 3) -0.000011( 22) 0.000005( 41) 4 H 0.000007( 4) -0.000008( 23) 0.000003( 42) 5 C -0.000024( 5) -0.000007( 24) 0.000000( 43) 6 H -0.000001( 6) 0.000000( 25) -0.000002( 44) 7 C 0.000007( 7) -0.000006( 26) 0.000007( 45) 8 H -0.000009( 8) -0.000010( 27) -0.000003( 46) 9 H -0.000003( 9) -0.000004( 28) -0.000009( 47) 10 H 0.000000( 10) 0.000000( 29) -0.000007( 48) 11 C -0.000005( 11) -0.000006( 30) -0.000012( 49) 12 H 0.000006( 12) 0.000008( 31) -0.000004( 50) 13 H -0.000003( 13) 0.000008( 32) -0.000008( 51) 14 C 0.000009( 14) 0.000024( 33) -0.000011( 52) 15 H -0.000010( 15) 0.000000( 34) -0.000005( 53) 16 H 0.000003( 16) 0.000012( 35) 0.000012( 54) 17 N -0.000039( 17) 0.000035( 36) -0.000207( 55) 18 O 0.000072( 18) -0.000007( 37) 0.000200( 56) 19 H -0.000034( 19) -0.000001( 38) 0.000013( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000207268 RMS 0.000041823 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 386.2617385914 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 386.2617385914 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) = -365.189193972 A.U. after 10 cycles Convg = 0.4951D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 72.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17761 -14.36940 -10.21777 -10.18554 -10.18528 Alpha occ. eigenvalues -- -10.18271 -10.18059 -10.17776 -1.06427 -0.86916 Alpha occ. eigenvalues -- -0.80318 -0.74447 -0.70088 -0.61767 -0.57910 Alpha occ. eigenvalues -- -0.53353 -0.49707 -0.47604 -0.44286 -0.43205 Alpha occ. eigenvalues -- -0.42858 -0.40383 -0.38537 -0.37465 -0.37348 Alpha occ. eigenvalues -- -0.34497 -0.32713 -0.31789 -0.31325 -0.26195 Alpha occ. eigenvalues -- -0.24009 Alpha virt. eigenvalues -- 0.01264 0.07428 0.10147 0.12028 0.13545 Alpha virt. eigenvalues -- 0.14617 0.15540 0.16959 0.17055 0.17630 Alpha virt. eigenvalues -- 0.18050 0.18686 0.20246 0.22834 0.23849 Alpha virt. eigenvalues -- 0.25079 0.27875 0.28031 0.32976 0.40425 Alpha virt. eigenvalues -- 0.52515 0.53058 0.54141 0.55537 0.56929 Alpha virt. eigenvalues -- 0.59189 0.60531 0.63945 0.64640 0.66160 Alpha virt. eigenvalues -- 0.67246 0.72379 0.73162 0.75470 0.77234 Alpha virt. eigenvalues -- 0.77980 0.78803 0.80058 0.83009 0.85429 Alpha virt. eigenvalues -- 0.85999 0.86668 0.88514 0.89171 0.91602 Alpha virt. eigenvalues -- 0.93366 0.94106 0.94833 0.95650 0.96585 Alpha virt. eigenvalues -- 0.97498 1.02024 1.06702 1.07718 1.18124 Alpha virt. eigenvalues -- 1.19124 1.27444 1.30762 1.36639 1.38918 Alpha virt. eigenvalues -- 1.41738 1.46344 1.50644 1.54336 1.57184 Alpha virt. eigenvalues -- 1.62698 1.67226 1.70033 1.73911 1.76855 Alpha virt. eigenvalues -- 1.79970 1.84334 1.87800 1.90384 1.91609 Alpha virt. eigenvalues -- 1.95470 1.96564 1.97678 2.00508 2.05852 Alpha virt. eigenvalues -- 2.08180 2.11413 2.13908 2.15672 2.28811 Alpha virt. eigenvalues -- 2.30347 2.31717 2.36456 2.36552 2.38052 Alpha virt. eigenvalues -- 2.40827 2.43585 2.46159 2.48388 2.53251 Alpha virt. eigenvalues -- 2.60939 2.64255 2.68429 2.69815 2.73617 Alpha virt. eigenvalues -- 2.82713 2.97218 3.08868 3.66783 3.96240 Alpha virt. eigenvalues -- 4.11865 4.24171 4.26216 4.52061 4.55076 Alpha virt. eigenvalues -- 4.55774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630857 0.393867 -0.031219 -0.039874 -0.038385 -0.001978 2 C 0.393867 5.114806 0.352157 0.361746 0.355020 -0.040559 3 H -0.031219 0.352157 0.572060 -0.030008 -0.026329 -0.003603 4 H -0.039874 0.361746 -0.030008 0.603379 -0.044783 0.006026 5 C -0.038385 0.355020 -0.026329 -0.044783 5.024518 0.371927 6 H -0.001978 -0.040559 -0.003603 0.006026 0.371927 0.600292 7 C -0.014549 -0.043757 0.004041 -0.004316 0.382183 -0.040143 8 H 0.004387 -0.030788 -0.002017 -0.004666 0.368984 -0.034884 9 H -0.002212 -0.002985 -0.000015 0.005067 -0.043057 0.005865 10 H 0.000255 0.004456 -0.000142 -0.000061 -0.031382 -0.004113 11 C -0.026870 -0.012537 -0.000024 -0.000721 -0.044367 -0.004901 12 H 0.003910 0.000166 0.000014 -0.000008 0.004751 -0.000011 13 H -0.003920 -0.000327 -0.000027 0.000141 -0.004975 0.005023 14 C 0.342678 -0.078372 0.006319 0.000134 -0.008564 -0.000101 15 H -0.035857 -0.001256 -0.000115 0.002860 -0.001067 0.000145 16 H -0.031045 0.004299 -0.000114 -0.000045 0.000111 -0.000014 17 N 0.570599 -0.062643 0.003438 -0.000288 0.000245 0.000578 18 O -0.064319 0.004469 -0.000185 -0.000061 -0.000048 -0.000027 19 H 0.004232 -0.000405 -0.000015 0.000008 0.000006 0.000000 7 8 9 10 11 12 1 C -0.014549 0.004387 -0.002212 0.000255 -0.026870 0.003910 2 C -0.043757 -0.030788 -0.002985 0.004456 -0.012537 0.000166 3 H 0.004041 -0.002017 -0.000015 -0.000142 -0.000024 0.000014 4 H -0.004316 -0.004666 0.005067 -0.000061 -0.000721 -0.000008 5 C 0.382183 0.368984 -0.043057 -0.031382 -0.044367 0.004751 6 H -0.040143 -0.034884 0.005865 -0.004113 -0.004901 -0.000011 7 C 5.001084 -0.031463 0.373878 0.371419 0.380842 -0.031830 8 H -0.031463 0.588236 -0.003913 -0.002423 0.004768 -0.000155 9 H 0.373878 -0.003913 0.608157 -0.035402 -0.042924 -0.004001 10 H 0.371419 -0.002423 -0.035402 0.585938 -0.031597 -0.002376 11 C 0.380842 0.004768 -0.042924 -0.031597 5.009195 0.369727 12 H -0.031830 -0.000155 -0.004001 -0.002376 0.369727 0.594547 13 H -0.039903 -0.000034 0.005869 -0.004118 0.374394 -0.035899 14 C -0.045422 -0.000004 -0.002686 0.004540 0.356112 -0.033044 15 H -0.003702 -0.000019 0.004746 -0.000050 -0.038255 -0.005398 16 H 0.003866 0.000009 -0.000016 -0.000131 -0.028738 -0.001143 17 N 0.000218 -0.000055 -0.000027 0.000003 0.001158 -0.000094 18 O -0.000002 0.000001 0.000000 0.000000 0.000307 -0.000006 19 H 0.000002 0.000000 0.000000 0.000000 -0.000029 0.000000 13 14 15 16 17 18 1 C -0.003920 0.342678 -0.035857 -0.031045 0.570599 -0.064319 2 C -0.000327 -0.078372 -0.001256 0.004299 -0.062643 0.004469 3 H -0.000027 0.006319 -0.000115 -0.000114 0.003438 -0.000185 4 H 0.000141 0.000134 0.002860 -0.000045 -0.000288 -0.000061 5 C -0.004975 -0.008564 -0.001067 0.000111 0.000245 -0.000048 6 H 0.005023 -0.000101 0.000145 -0.000014 0.000578 -0.000027 7 C -0.039903 -0.045422 -0.003702 0.003866 0.000218 -0.000002 8 H -0.000034 -0.000004 -0.000019 0.000009 -0.000055 0.000001 9 H 0.005869 -0.002686 0.004746 -0.000016 -0.000027 0.000000 10 H -0.004118 0.004540 -0.000050 -0.000131 0.000003 0.000000 11 C 0.374394 0.356112 -0.038255 -0.028738 0.001158 0.000307 12 H -0.035899 -0.033044 -0.005398 -0.001143 -0.000094 -0.000006 13 H 0.600025 -0.039926 0.005796 -0.004028 0.000477 0.000031 14 C -0.039926 5.165574 0.361251 0.368286 -0.053882 -0.015781 15 H 0.005796 0.361251 0.591867 -0.031840 0.000969 0.000618 16 H -0.004028 0.368286 -0.031840 0.543934 -0.012049 0.014180 17 N 0.000477 -0.053882 0.000969 -0.012049 6.730335 0.106201 18 O 0.000031 -0.015781 0.000618 0.014180 0.106201 8.244026 19 H -0.000007 0.001037 -0.000043 -0.000469 -0.027118 0.231342 19 1 C 0.004232 2 C -0.000405 3 H -0.000015 4 H 0.000008 5 C 0.000006 6 H 0.000000 7 C 0.000002 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.000029 12 H 0.000000 13 H -0.000007 14 C 0.001037 15 H -0.000043 16 H -0.000469 17 N -0.027118 18 O 0.231342 19 H 0.384988 Mulliken atomic charges: 1 1 C 0.339446 2 C -0.317357 3 H 0.155784 4 H 0.145470 5 C -0.264789 6 H 0.140479 7 C -0.262446 8 H 0.144038 9 H 0.133656 10 H 0.145185 11 C -0.265540 12 H 0.140851 13 H 0.141409 14 C -0.328147 15 H 0.149352 16 H 0.174947 17 N -0.258064 18 O -0.520745 19 H 0.406472 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339446 2 C -0.016103 3 H 0.000000 4 H 0.000000 5 C 0.019728 6 H 0.000000 7 C 0.016395 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.016719 12 H 0.000000 13 H 0.000000 14 C -0.003848 15 H 0.000000 16 H 0.000000 17 N -0.258064 18 O -0.114273 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.193712 2 C 0.062189 3 H -0.021946 4 H -0.046490 5 C 0.130173 6 H -0.043573 7 C 0.109333 8 H -0.055374 9 H -0.048673 10 H -0.047443 11 C 0.153128 12 H -0.058460 13 H -0.045689 14 C 0.015816 15 H -0.027469 16 H 0.000529 17 N 0.024680 18 O -0.567904 19 H 0.273460 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.193712 2 C -0.006246 3 H 0.000000 4 H 0.000000 5 C 0.031226 6 H 0.000000 7 C 0.013216 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.048980 12 H 0.000000 13 H 0.000000 14 C -0.011125 15 H 0.000000 16 H 0.000000 17 N 0.024680 18 O -0.294443 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1046.9522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3191 Y= 0.1902 Z= 0.0823 Tot= 1.3353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9936 YY= -49.6802 ZZ= -48.3818 XY= -0.1180 XZ= -1.6646 YZ= 0.0282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6916 YY= -1.9950 ZZ= -0.6965 XY= -0.1180 XZ= -1.6646 YZ= 0.0282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.9851 YYY= 2.4158 ZZZ= -0.7793 XYY= -0.7434 XXY= -3.1738 XXZ= -9.3476 XZZ= 4.5126 YZZ= 0.5798 YYZ= 0.5065 XYZ= 0.6221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -686.2191 YYYY= -376.2186 ZZZZ= -114.6717 XXXY= -11.7992 XXXZ= -37.5541 YYYX= 7.8397 YYYZ= 0.6368 ZZZX= -5.7541 ZZZY= -0.2999 XXYY= -212.5325 XXZZ= -156.2351 YYZZ= -84.5511 XXYZ= 0.5748 YYXZ= -1.3767 ZZXY= 0.5364 N-N= 3.862617385914D+02 E-N=-1.621905801873D+03 KE= 3.617479814887D+02 Exact polarizability: 91.803 0.259 68.636 -5.325 0.782 56.387 Approx polarizability: 126.337 -0.105 94.210 -12.799 1.780 86.345 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384278 0.000025101 0.000289700 2 6 -0.000005170 -0.000070202 0.000015435 3 1 -0.000000452 -0.000078069 0.000001596 4 1 0.000076470 0.000093686 -0.000087718 5 6 -0.000311762 0.000116640 -0.000122423 6 1 -0.000020482 -0.000055924 -0.000003677 7 6 -0.000186733 -0.000005081 0.000110130 8 1 0.000227408 0.000190217 -0.000023189 9 1 -0.000049048 0.000039797 -0.000177749 10 1 0.000288279 -0.000079049 0.000199829 11 6 -0.000366403 -0.000003553 -0.000117170 12 1 0.000093017 -0.000129152 0.000007023 13 1 0.000041622 0.000034544 -0.000013727 14 6 0.000137471 0.000018931 -0.000028495 15 1 -0.000048617 -0.000121485 -0.000048276 16 1 0.000045802 0.000082596 0.000023934 17 7 -0.000691446 -0.001571457 0.000115182 18 8 0.001766064 0.001632571 -0.000109025 19 1 -0.000611742 -0.000120112 -0.000031380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766064 RMS 0.000420268 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 386.2617385914 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 386.2617385914 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) = -365.187888728 A.U. after 10 cycles Convg = 0.5013D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 72.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16812 -14.36449 -10.21346 -10.18866 -10.18837 Alpha occ. eigenvalues -- -10.18808 -10.18711 -10.18472 -1.05520 -0.86547 Alpha occ. eigenvalues -- -0.80664 -0.74767 -0.70339 -0.62084 -0.58445 Alpha occ. eigenvalues -- -0.53152 -0.49586 -0.47350 -0.44708 -0.43376 Alpha occ. eigenvalues -- -0.42960 -0.40639 -0.38754 -0.37585 -0.37026 Alpha occ. eigenvalues -- -0.34860 -0.33377 -0.32356 -0.31714 -0.25612 Alpha occ. eigenvalues -- -0.23396 Alpha virt. eigenvalues -- 0.01554 0.08815 0.09537 0.11502 0.13098 Alpha virt. eigenvalues -- 0.14637 0.15249 0.16131 0.16678 0.17086 Alpha virt. eigenvalues -- 0.17435 0.18434 0.19801 0.22291 0.23459 Alpha virt. eigenvalues -- 0.24737 0.27296 0.27500 0.33055 0.40746 Alpha virt. eigenvalues -- 0.51958 0.52420 0.53768 0.55268 0.56449 Alpha virt. eigenvalues -- 0.58900 0.60506 0.63503 0.64320 0.66128 Alpha virt. eigenvalues -- 0.67060 0.71916 0.73499 0.75276 0.77384 Alpha virt. eigenvalues -- 0.78472 0.79283 0.80318 0.82888 0.85064 Alpha virt. eigenvalues -- 0.85767 0.86307 0.88028 0.88642 0.91693 Alpha virt. eigenvalues -- 0.93347 0.93894 0.94369 0.95079 0.96153 Alpha virt. eigenvalues -- 0.97959 1.02776 1.06532 1.07272 1.18091 Alpha virt. eigenvalues -- 1.18903 1.27741 1.31222 1.36428 1.38916 Alpha virt. eigenvalues -- 1.41808 1.46675 1.50926 1.54422 1.57092 Alpha virt. eigenvalues -- 1.62402 1.67066 1.69834 1.73774 1.77534 Alpha virt. eigenvalues -- 1.79943 1.84106 1.87575 1.90130 1.91392 Alpha virt. eigenvalues -- 1.95450 1.96382 1.97578 1.99919 2.05501 Alpha virt. eigenvalues -- 2.08037 2.11409 2.13705 2.15634 2.28622 Alpha virt. eigenvalues -- 2.30223 2.31518 2.35773 2.36536 2.37564 Alpha virt. eigenvalues -- 2.40888 2.43708 2.46836 2.48387 2.53414 Alpha virt. eigenvalues -- 2.60536 2.64098 2.68224 2.69914 2.72943 Alpha virt. eigenvalues -- 2.83157 2.97731 3.09363 3.67827 3.96895 Alpha virt. eigenvalues -- 4.11508 4.23859 4.25829 4.51656 4.54589 Alpha virt. eigenvalues -- 4.55577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.634677 0.394012 -0.029447 -0.040430 -0.038978 -0.001690 2 C 0.394012 5.114627 0.351957 0.361514 0.355463 -0.039229 3 H -0.029447 0.351957 0.564327 -0.029584 -0.026355 -0.003562 4 H -0.040430 0.361514 -0.029584 0.610270 -0.046927 0.006074 5 C -0.038978 0.355463 -0.026355 -0.046927 5.029146 0.371596 6 H -0.001690 -0.039229 -0.003562 0.006074 0.371596 0.599615 7 C -0.014400 -0.044130 0.004035 -0.004746 0.382671 -0.040445 8 H 0.004440 -0.031058 -0.002092 -0.004556 0.364495 -0.036143 9 H -0.002185 -0.002868 -0.000019 0.005194 -0.043168 0.005983 10 H 0.000221 0.004543 -0.000145 -0.000065 -0.032400 -0.004230 11 C -0.026636 -0.012038 -0.000023 -0.000731 -0.044481 -0.004762 12 H 0.003868 0.000141 0.000014 -0.000003 0.004820 -0.000003 13 H -0.003627 -0.000280 -0.000026 0.000138 -0.005024 0.004931 14 C 0.339337 -0.081196 0.006356 0.000488 -0.008026 -0.000077 15 H -0.036433 -0.000985 -0.000113 0.002943 -0.001107 0.000143 16 H -0.030122 0.004260 -0.000109 -0.000043 0.000125 -0.000013 17 N 0.569202 -0.062584 0.004000 -0.000411 0.000306 0.000612 18 O -0.064549 0.004528 -0.000188 -0.000055 -0.000045 -0.000028 19 H 0.004191 -0.000395 -0.000016 0.000007 0.000005 0.000000 7 8 9 10 11 12 1 C -0.014400 0.004440 -0.002185 0.000221 -0.026636 0.003868 2 C -0.044130 -0.031058 -0.002868 0.004543 -0.012038 0.000141 3 H 0.004035 -0.002092 -0.000019 -0.000145 -0.000023 0.000014 4 H -0.004746 -0.004556 0.005194 -0.000065 -0.000731 -0.000003 5 C 0.382671 0.364495 -0.043168 -0.032400 -0.044481 0.004820 6 H -0.040445 -0.036143 0.005983 -0.004230 -0.004762 -0.000003 7 C 5.009288 -0.033000 0.370953 0.366815 0.380873 -0.033174 8 H -0.033000 0.611419 -0.004011 -0.002470 0.004871 -0.000163 9 H 0.370953 -0.004011 0.620938 -0.038103 -0.042541 -0.004077 10 H 0.366815 -0.002470 -0.038103 0.613343 -0.032283 -0.002401 11 C 0.380873 0.004871 -0.042541 -0.032283 5.009310 0.367706 12 H -0.033174 -0.000163 -0.004077 -0.002401 0.367706 0.605856 13 H -0.040462 -0.000028 0.005957 -0.004214 0.374894 -0.036291 14 C -0.045498 -0.000042 -0.002546 0.004620 0.357071 -0.032914 15 H -0.004083 -0.000015 0.004841 -0.000055 -0.039843 -0.005298 16 H 0.003840 0.000009 -0.000020 -0.000132 -0.028465 -0.001180 17 N 0.000216 -0.000056 -0.000025 0.000003 0.001161 -0.000094 18 O -0.000003 0.000001 0.000000 0.000000 0.000311 -0.000007 19 H 0.000001 0.000000 0.000000 0.000000 -0.000027 0.000000 13 14 15 16 17 18 1 C -0.003627 0.339337 -0.036433 -0.030122 0.569202 -0.064549 2 C -0.000280 -0.081196 -0.000985 0.004260 -0.062584 0.004528 3 H -0.000026 0.006356 -0.000113 -0.000109 0.004000 -0.000188 4 H 0.000138 0.000488 0.002943 -0.000043 -0.000411 -0.000055 5 C -0.005024 -0.008026 -0.001107 0.000125 0.000306 -0.000045 6 H 0.004931 -0.000077 0.000143 -0.000013 0.000612 -0.000028 7 C -0.040462 -0.045498 -0.004083 0.003840 0.000216 -0.000003 8 H -0.000028 -0.000042 -0.000015 0.000009 -0.000056 0.000001 9 H 0.005957 -0.002546 0.004841 -0.000020 -0.000025 0.000000 10 H -0.004214 0.004620 -0.000055 -0.000132 0.000003 0.000000 11 C 0.374894 0.357071 -0.039843 -0.028465 0.001161 0.000311 12 H -0.036291 -0.032914 -0.005298 -0.001180 -0.000094 -0.000007 13 H 0.596933 -0.038753 0.005770 -0.003961 0.000481 0.000035 14 C -0.038753 5.163802 0.362003 0.369754 -0.052149 -0.015907 15 H 0.005770 0.362003 0.594504 -0.030700 0.000775 0.000644 16 H -0.003961 0.369754 -0.030700 0.528586 -0.011734 0.014605 17 N 0.000481 -0.052149 0.000775 -0.011734 6.709673 0.113643 18 O 0.000035 -0.015907 0.000644 0.014605 0.113643 8.228268 19 H -0.000007 0.000976 -0.000040 -0.000481 -0.026371 0.234191 19 1 C 0.004191 2 C -0.000395 3 H -0.000016 4 H 0.000007 5 C 0.000005 6 H 0.000000 7 C 0.000001 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.000027 12 H 0.000000 13 H -0.000007 14 C 0.000976 15 H -0.000040 16 H -0.000481 17 N -0.026371 18 O 0.234191 19 H 0.369356 Mulliken atomic charges: 1 1 C 0.338549 2 C -0.316282 3 H 0.160987 4 H 0.140923 5 C -0.262115 6 H 0.141228 7 C -0.258749 8 H 0.128399 9 H 0.125696 10 H 0.126954 11 C -0.264368 12 H 0.133198 13 H 0.143534 14 C -0.327299 15 H 0.147049 16 H 0.185783 17 N -0.246650 18 O -0.515444 19 H 0.418608 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.338549 2 C -0.014372 3 H 0.000000 4 H 0.000000 5 C 0.007512 6 H 0.000000 7 C -0.006099 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.012364 12 H 0.000000 13 H 0.000000 14 C 0.005532 15 H 0.000000 16 H 0.000000 17 N -0.246650 18 O -0.096836 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.172751 2 C 0.070184 3 H -0.017494 4 H -0.052661 5 C 0.131512 6 H -0.043933 7 C 0.118427 8 H -0.070276 9 H -0.056355 10 H -0.065595 11 C 0.151878 12 H -0.065650 13 H -0.044424 14 C 0.019295 15 H -0.030635 16 H 0.009850 17 N 0.043509 18 O -0.563943 19 H 0.293559 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.172751 2 C 0.000029 3 H 0.000000 4 H 0.000000 5 C 0.017304 6 H 0.000000 7 C -0.003523 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.041804 12 H 0.000000 13 H 0.000000 14 C -0.001490 15 H 0.000000 16 H 0.000000 17 N 0.043509 18 O -0.270383 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1047.0995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4362 Y= 0.1932 Z= 0.0313 Tot= 0.4781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9847 YY= -49.8031 ZZ= -48.4660 XY= -0.1248 XZ= -1.8201 YZ= 0.0461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7666 YY= -2.0518 ZZ= -0.7147 XY= -0.1248 XZ= -1.8201 YZ= 0.0461 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.5560 YYY= 2.3745 ZZZ= -0.9598 XYY= 0.8015 XXY= -3.1379 XXZ= -9.4924 XZZ= 5.2252 YZZ= 0.5845 YYZ= 0.4422 XYZ= 0.6032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.6989 YYYY= -377.2177 ZZZZ= -115.0537 XXXY= -11.7325 XXXZ= -40.2987 YYYX= 7.7901 YYYZ= 0.6583 ZZZX= -5.8588 ZZZY= -0.2574 XXYY= -214.1308 XXZZ= -156.7039 YYZZ= -84.7329 XXYZ= 0.7135 YYXZ= -1.4432 ZZXY= 0.5553 N-N= 3.862617385914D+02 E-N=-1.621849805529D+03 KE= 3.617390619728D+02 Exact polarizability: 92.031 0.367 68.735 -5.295 0.746 56.505 Approx polarizability: 126.971 0.148 94.372 -12.882 1.708 86.550 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300303 -0.000111709 -0.000347322 2 6 0.000051810 0.000099987 -0.000014172 3 1 -0.000018056 0.000082518 -0.000016718 4 1 -0.000087135 -0.000103146 0.000073627 5 6 0.000271937 -0.000066306 0.000115092 6 1 0.000025329 0.000058623 0.000003992 7 6 0.000200028 -0.000020274 -0.000115885 8 1 -0.000263467 -0.000180433 0.000014435 9 1 0.000044155 -0.000020311 0.000175932 10 1 -0.000311474 0.000094062 -0.000211975 11 6 0.000363155 0.000032695 0.000096360 12 1 -0.000082904 0.000128045 0.000006435 13 1 -0.000025312 -0.000024589 0.000027321 14 6 -0.000088926 -0.000039994 0.000073890 15 1 0.000035722 0.000145031 0.000056605 16 1 -0.000036341 -0.000102074 -0.000003659 17 7 0.000990565 0.001884489 -0.000071804 18 8 -0.001958094 -0.001988255 0.000089674 19 1 0.000588707 0.000131641 0.000048173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988255 RMS 0.000488860 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 386.2617385914 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 386.2617385914 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) = -365.188357421 A.U. after 9 cycles Convg = 0.9349D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 72.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17286 -14.36624 -10.21496 -10.18867 -10.18759 Alpha occ. eigenvalues -- -10.18393 -10.18311 -10.18226 -1.05959 -0.86676 Alpha occ. eigenvalues -- -0.80530 -0.74606 -0.70226 -0.61936 -0.58219 Alpha occ. eigenvalues -- -0.53173 -0.49692 -0.47515 -0.44446 -0.43295 Alpha occ. eigenvalues -- -0.42974 -0.40540 -0.38630 -0.37470 -0.37240 Alpha occ. eigenvalues -- -0.34693 -0.33102 -0.32070 -0.31541 -0.25840 Alpha occ. eigenvalues -- -0.23673 Alpha virt. eigenvalues -- 0.01458 0.08217 0.09783 0.11743 0.13308 Alpha virt. eigenvalues -- 0.14805 0.15319 0.16371 0.16889 0.17336 Alpha virt. eigenvalues -- 0.17645 0.18545 0.20052 0.22509 0.23647 Alpha virt. eigenvalues -- 0.24897 0.27525 0.27811 0.33004 0.40597 Alpha virt. eigenvalues -- 0.52209 0.52678 0.53953 0.55412 0.56713 Alpha virt. eigenvalues -- 0.59071 0.60569 0.63736 0.64442 0.66214 Alpha virt. eigenvalues -- 0.67124 0.72168 0.73441 0.75383 0.77326 Alpha virt. eigenvalues -- 0.78202 0.79109 0.80197 0.82962 0.85235 Alpha virt. eigenvalues -- 0.85922 0.86403 0.88464 0.88729 0.91601 Alpha virt. eigenvalues -- 0.93397 0.93936 0.94651 0.95252 0.96479 Alpha virt. eigenvalues -- 0.97731 1.02234 1.06599 1.07454 1.18104 Alpha virt. eigenvalues -- 1.19049 1.27515 1.31007 1.36518 1.38881 Alpha virt. eigenvalues -- 1.41842 1.46503 1.50804 1.54388 1.57140 Alpha virt. eigenvalues -- 1.62522 1.67097 1.69970 1.73845 1.77163 Alpha virt. eigenvalues -- 1.79957 1.84213 1.87736 1.90199 1.91524 Alpha virt. eigenvalues -- 1.95466 1.96359 1.97771 2.00196 2.05652 Alpha virt. eigenvalues -- 2.08100 2.11417 2.13801 2.15637 2.28765 Alpha virt. eigenvalues -- 2.30305 2.31551 2.36113 2.36532 2.37776 Alpha virt. eigenvalues -- 2.40783 2.43717 2.46498 2.48400 2.53358 Alpha virt. eigenvalues -- 2.60752 2.64152 2.68329 2.69855 2.73200 Alpha virt. eigenvalues -- 2.83045 2.97544 3.09157 3.67282 3.96652 Alpha virt. eigenvalues -- 4.11676 4.24004 4.26021 4.51854 4.54997 Alpha virt. eigenvalues -- 4.55485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.634886 0.393798 -0.030232 -0.040404 -0.038506 -0.001825 2 C 0.393798 5.111878 0.354552 0.362582 0.355329 -0.039793 3 H -0.030232 0.354552 0.555486 -0.028758 -0.025983 -0.003522 4 H -0.040404 0.362582 -0.028758 0.602823 -0.045750 0.005984 5 C -0.038506 0.355329 -0.025983 -0.045750 5.023631 0.372346 6 H -0.001825 -0.039793 -0.003522 0.005984 0.372346 0.597642 7 C -0.014415 -0.043878 0.004007 -0.004600 0.382329 -0.040695 8 H 0.004371 -0.030396 -0.002047 -0.004565 0.368862 -0.034665 9 H -0.002198 -0.002820 -0.000017 0.005123 -0.042612 0.005908 10 H 0.000233 0.004497 -0.000141 -0.000062 -0.031639 -0.004161 11 C -0.026825 -0.012266 -0.000012 -0.000720 -0.044464 -0.004995 12 H 0.003904 0.000148 0.000014 -0.000005 0.004818 -0.000006 13 H -0.003730 -0.000320 -0.000027 0.000139 -0.004831 0.004975 14 C 0.338424 -0.080311 0.006306 0.000276 -0.008145 -0.000061 15 H -0.035750 -0.000988 -0.000113 0.002898 -0.001094 0.000144 16 H -0.030658 0.004269 -0.000111 -0.000042 0.000113 -0.000013 17 N 0.570386 -0.062198 0.003484 -0.000369 0.000304 0.000581 18 O -0.063879 0.004498 -0.000181 -0.000060 -0.000047 -0.000027 19 H 0.004146 -0.000393 -0.000015 0.000007 0.000006 0.000000 7 8 9 10 11 12 1 C -0.014415 0.004371 -0.002198 0.000233 -0.026825 0.003904 2 C -0.043878 -0.030396 -0.002820 0.004497 -0.012266 0.000148 3 H 0.004007 -0.002047 -0.000017 -0.000141 -0.000012 0.000014 4 H -0.004600 -0.004565 0.005123 -0.000062 -0.000720 -0.000005 5 C 0.382329 0.368862 -0.042612 -0.031639 -0.044464 0.004818 6 H -0.040695 -0.034665 0.005908 -0.004161 -0.004995 -0.000006 7 C 5.006067 -0.032142 0.372244 0.368594 0.380822 -0.032848 8 H -0.032142 0.588999 -0.003942 -0.002443 0.004802 -0.000160 9 H 0.372244 -0.003942 0.615281 -0.037031 -0.043129 -0.004079 10 H 0.368594 -0.002443 -0.037031 0.603039 -0.032431 -0.002394 11 C 0.380822 0.004802 -0.043129 -0.032431 5.012513 0.365996 12 H -0.032848 -0.000160 -0.004079 -0.002394 0.365996 0.614607 13 H -0.039924 -0.000031 0.005952 -0.004207 0.373986 -0.037225 14 C -0.045573 -0.000024 -0.002677 0.004609 0.356999 -0.033568 15 H -0.003882 -0.000017 0.004797 -0.000053 -0.039275 -0.005408 16 H 0.003876 0.000009 -0.000017 -0.000134 -0.029043 -0.001144 17 N 0.000221 -0.000054 -0.000026 0.000003 0.001126 -0.000096 18 O -0.000003 0.000001 0.000000 0.000000 0.000314 -0.000007 19 H 0.000002 0.000000 0.000000 0.000000 -0.000027 0.000000 13 14 15 16 17 18 1 C -0.003730 0.338424 -0.035750 -0.030658 0.570386 -0.063879 2 C -0.000320 -0.080311 -0.000988 0.004269 -0.062198 0.004498 3 H -0.000027 0.006306 -0.000113 -0.000111 0.003484 -0.000181 4 H 0.000139 0.000276 0.002898 -0.000042 -0.000369 -0.000060 5 C -0.004831 -0.008145 -0.001094 0.000113 0.000304 -0.000047 6 H 0.004975 -0.000061 0.000144 -0.000013 0.000581 -0.000027 7 C -0.039924 -0.045573 -0.003882 0.003876 0.000221 -0.000003 8 H -0.000031 -0.000024 -0.000017 0.000009 -0.000054 0.000001 9 H 0.005952 -0.002677 0.004797 -0.000017 -0.000026 0.000000 10 H -0.004207 0.004609 -0.000053 -0.000134 0.000003 0.000000 11 C 0.373986 0.356999 -0.039275 -0.029043 0.001126 0.000314 12 H -0.037225 -0.033568 -0.005408 -0.001144 -0.000096 -0.000007 13 H 0.601492 -0.039268 0.005834 -0.004045 0.000486 0.000033 14 C -0.039268 5.168801 0.361164 0.367660 -0.052928 -0.016256 15 H 0.005834 0.361164 0.595984 -0.032039 0.000830 0.000643 16 H -0.004045 0.367660 -0.032039 0.544967 -0.011815 0.014648 17 N 0.000486 -0.052928 0.000830 -0.011815 6.714775 0.108349 18 O 0.000033 -0.016256 0.000643 0.014648 0.108349 8.241512 19 H -0.000007 0.000998 -0.000041 -0.000494 -0.026818 0.233459 19 1 C 0.004146 2 C -0.000393 3 H -0.000015 4 H 0.000007 5 C 0.000006 6 H 0.000000 7 C 0.000002 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.000027 12 H 0.000000 13 H -0.000007 14 C 0.000998 15 H -0.000041 16 H -0.000494 17 N -0.026818 18 O 0.233459 19 H 0.375308 Mulliken atomic charges: 1 1 C 0.338275 2 C -0.318187 3 H 0.167309 4 H 0.145502 5 C -0.264668 6 H 0.142183 7 C -0.260202 8 H 0.143443 9 H 0.129244 10 H 0.133722 11 C -0.263371 12 H 0.127452 13 H 0.140718 14 C -0.326428 15 H 0.146366 16 H 0.174013 17 N -0.246242 18 O -0.522999 19 H 0.413870 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.338275 2 C -0.005376 3 H 0.000000 4 H 0.000000 5 C 0.020958 6 H 0.000000 7 C 0.002764 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.004799 12 H 0.000000 13 H 0.000000 14 C -0.006049 15 H 0.000000 16 H 0.000000 17 N -0.246242 18 O -0.109129 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.182392 2 C 0.062235 3 H -0.012133 4 H -0.046723 5 C 0.128381 6 H -0.042197 7 C 0.114747 8 H -0.055914 9 H -0.053020 10 H -0.058773 11 C 0.155270 12 H -0.071086 13 H -0.047088 14 C 0.020956 15 H -0.031479 16 H 0.000407 17 N 0.040587 18 O -0.572070 19 H 0.285510 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.182392 2 C 0.003379 3 H 0.000000 4 H 0.000000 5 C 0.030271 6 H 0.000000 7 C 0.002954 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.037095 12 H 0.000000 13 H 0.000000 14 C -0.010116 15 H 0.000000 16 H 0.000000 17 N 0.040587 18 O -0.286561 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1047.0397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8793 Y= -0.1383 Z= 0.0531 Tot= 0.8917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9999 YY= -49.7466 ZZ= -48.4269 XY= 0.0285 XZ= -1.7517 YZ= 0.0246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7245 YY= -2.0221 ZZ= -0.7024 XY= 0.0285 XZ= -1.7517 YZ= 0.0246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.2100 YYY= 0.4503 ZZZ= -0.8749 XYY= 0.0702 XXY= -4.1697 XXZ= -9.4235 XZZ= 4.8736 YZZ= 0.3215 YYZ= 0.4470 XYZ= 0.5927 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.4518 YYYY= -376.8868 ZZZZ= -114.8743 XXXY= -10.8660 XXXZ= -39.0483 YYYX= 9.1011 YYYZ= 0.5429 ZZZX= -5.8322 ZZZY= -0.3367 XXYY= -213.3343 XXZZ= -156.4753 YYZZ= -84.6505 XXYZ= 0.7660 YYXZ= -1.4043 ZZXY= 0.6989 N-N= 3.862617385914D+02 E-N=-1.621877195391D+03 KE= 3.617442965007D+02 Exact polarizability: 91.853 0.262 68.671 -5.293 0.772 56.449 Approx polarizability: 126.561 -0.058 94.258 -12.821 1.759 86.455 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019593 -0.000761172 -0.000159959 2 6 0.000025844 -0.000041278 0.000067247 3 1 -0.000163321 0.000179143 0.000076768 4 1 0.000073360 -0.000089663 -0.000072105 5 6 -0.000019368 -0.000149500 -0.000051364 6 1 -0.000071034 -0.000034887 0.000040601 7 6 -0.000003704 -0.000170117 -0.000024875 8 1 0.000191927 0.000196839 -0.000057267 9 1 0.000026613 0.000036975 0.000022115 10 1 -0.000075568 0.000024807 -0.000052330 11 6 0.000082436 -0.000217797 0.000085624 12 1 -0.000119508 0.000353303 0.000108852 13 1 0.000047904 -0.000071751 -0.000070249 14 6 0.000012741 0.000123411 0.000011628 15 1 -0.000065542 -0.000037447 0.000035039 16 1 0.000141214 0.000036874 -0.000045600 17 7 -0.000271387 0.000463369 0.000130239 18 8 0.000309447 0.000529352 -0.000116543 19 1 -0.000102461 -0.000370461 0.000072179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761172 RMS 0.000185785 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 386.2617385914 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 386.2617385914 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) = -365.188642352 A.U. after 9 cycles Convg = 0.8878D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 72.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17283 -14.36765 -10.21628 -10.18930 -10.18692 Alpha occ. eigenvalues -- -10.18268 -10.18229 -10.18207 -1.05985 -0.86774 Alpha occ. eigenvalues -- -0.80467 -0.74598 -0.70208 -0.61921 -0.58115 Alpha occ. eigenvalues -- -0.53326 -0.49606 -0.47393 -0.44589 -0.43308 Alpha occ. eigenvalues -- -0.42803 -0.40501 -0.38635 -0.37495 -0.37248 Alpha occ. eigenvalues -- -0.34698 -0.32969 -0.32072 -0.31488 -0.25973 Alpha occ. eigenvalues -- -0.23736 Alpha virt. eigenvalues -- 0.01362 0.08158 0.09751 0.11775 0.13432 Alpha virt. eigenvalues -- 0.14570 0.15323 0.16539 0.16935 0.17494 Alpha virt. eigenvalues -- 0.17671 0.18630 0.20017 0.22630 0.23668 Alpha virt. eigenvalues -- 0.24916 0.27571 0.27792 0.33034 0.40572 Alpha virt. eigenvalues -- 0.52263 0.52784 0.53972 0.55395 0.56668 Alpha virt. eigenvalues -- 0.59017 0.60479 0.63665 0.64585 0.66131 Alpha virt. eigenvalues -- 0.67099 0.72197 0.73170 0.75371 0.77336 Alpha virt. eigenvalues -- 0.78269 0.78958 0.80140 0.82935 0.85134 Alpha virt. eigenvalues -- 0.85991 0.86564 0.88050 0.89092 0.91688 Alpha virt. eigenvalues -- 0.93493 0.93950 0.94438 0.95677 0.96158 Alpha virt. eigenvalues -- 0.97680 1.02570 1.06641 1.07499 1.18115 Alpha virt. eigenvalues -- 1.18987 1.27669 1.30977 1.36554 1.38956 Alpha virt. eigenvalues -- 1.41696 1.46519 1.50781 1.54367 1.57125 Alpha virt. eigenvalues -- 1.62565 1.67209 1.69906 1.73836 1.77216 Alpha virt. eigenvalues -- 1.79949 1.84229 1.87645 1.90322 1.91474 Alpha virt. eigenvalues -- 1.95459 1.96606 1.97453 2.00238 2.05696 Alpha virt. eigenvalues -- 2.08116 2.11415 2.13816 2.15654 2.28668 Alpha virt. eigenvalues -- 2.30275 2.31674 2.36185 2.36494 2.37869 Alpha virt. eigenvalues -- 2.40918 2.43576 2.46475 2.48376 2.53314 Alpha virt. eigenvalues -- 2.60726 2.64191 2.68331 2.69860 2.73368 Alpha virt. eigenvalues -- 2.82821 2.97403 3.09073 3.67331 3.96483 Alpha virt. eigenvalues -- 4.11700 4.24017 4.26032 4.51889 4.54634 Alpha virt. eigenvalues -- 4.55875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630648 0.394031 -0.030407 -0.039899 -0.038858 -0.001849 2 C 0.394031 5.117562 0.349337 0.360701 0.355355 -0.040000 3 H -0.030407 0.349337 0.581216 -0.030847 -0.026709 -0.003642 4 H -0.039899 0.360701 -0.030847 0.610796 -0.045941 0.006115 5 C -0.038858 0.355355 -0.026709 -0.045941 5.029976 0.371178 6 H -0.001849 -0.040000 -0.003642 0.006115 0.371178 0.602282 7 C -0.014525 -0.044002 0.004068 -0.004450 0.382308 -0.039888 8 H 0.004458 -0.031475 -0.002061 -0.004666 0.364659 -0.036373 9 H -0.002197 -0.003041 -0.000016 0.005135 -0.043607 0.005940 10 H 0.000242 0.004502 -0.000146 -0.000063 -0.032135 -0.004184 11 C -0.026680 -0.012313 -0.000035 -0.000731 -0.044384 -0.004663 12 H 0.003871 0.000160 0.000014 -0.000006 0.004750 -0.000008 13 H -0.003813 -0.000289 -0.000026 0.000140 -0.005159 0.004981 14 C 0.343379 -0.079228 0.006368 0.000347 -0.008439 -0.000120 15 H -0.036527 -0.001248 -0.000115 0.002902 -0.001081 0.000145 16 H -0.030490 0.004289 -0.000111 -0.000046 0.000122 -0.000015 17 N 0.569570 -0.063051 0.003957 -0.000327 0.000244 0.000610 18 O -0.064980 0.004501 -0.000192 -0.000056 -0.000045 -0.000027 19 H 0.004279 -0.000407 -0.000016 0.000007 0.000006 0.000000 7 8 9 10 11 12 1 C -0.014525 0.004458 -0.002197 0.000242 -0.026680 0.003871 2 C -0.044002 -0.031475 -0.003041 0.004502 -0.012313 0.000160 3 H 0.004068 -0.002061 -0.000016 -0.000146 -0.000035 0.000014 4 H -0.004450 -0.004666 0.005135 -0.000063 -0.000731 -0.000006 5 C 0.382308 0.364659 -0.043607 -0.032135 -0.044384 0.004750 6 H -0.039888 -0.036373 0.005940 -0.004184 -0.004663 -0.000008 7 C 5.004221 -0.032289 0.372627 0.369856 0.380907 -0.032135 8 H -0.032289 0.610616 -0.003983 -0.002450 0.004835 -0.000158 9 H 0.372627 -0.003983 0.613750 -0.036453 -0.042336 -0.003997 10 H 0.369856 -0.002450 -0.036453 0.595923 -0.031459 -0.002383 11 C 0.380907 0.004835 -0.042336 -0.031459 5.005951 0.371223 12 H -0.032135 -0.000158 -0.003997 -0.002383 0.371223 0.586103 13 H -0.040444 -0.000031 0.005875 -0.004128 0.375314 -0.034977 14 C -0.045353 -0.000022 -0.002566 0.004553 0.356386 -0.032400 15 H -0.003901 -0.000017 0.004786 -0.000052 -0.038819 -0.005288 16 H 0.003831 0.000009 -0.000018 -0.000129 -0.028173 -0.001178 17 N 0.000214 -0.000057 -0.000026 0.000003 0.001192 -0.000093 18 O -0.000002 0.000001 0.000000 0.000000 0.000303 -0.000006 19 H 0.000002 0.000000 0.000000 0.000000 -0.000028 0.000000 13 14 15 16 17 18 1 C -0.003813 0.343379 -0.036527 -0.030490 0.569570 -0.064980 2 C -0.000289 -0.079228 -0.001248 0.004289 -0.063051 0.004501 3 H -0.000026 0.006368 -0.000115 -0.000111 0.003957 -0.000192 4 H 0.000140 0.000347 0.002902 -0.000046 -0.000327 -0.000056 5 C -0.005159 -0.008439 -0.001081 0.000122 0.000244 -0.000045 6 H 0.004981 -0.000120 0.000145 -0.000015 0.000610 -0.000027 7 C -0.040444 -0.045353 -0.003901 0.003831 0.000214 -0.000002 8 H -0.000031 -0.000022 -0.000017 0.000009 -0.000057 0.000001 9 H 0.005875 -0.002566 0.004786 -0.000018 -0.000026 0.000000 10 H -0.004128 0.004553 -0.000052 -0.000129 0.000003 0.000000 11 C 0.375314 0.356386 -0.038819 -0.028173 0.001192 0.000303 12 H -0.034977 -0.032400 -0.005288 -0.001178 -0.000093 -0.000006 13 H 0.595471 -0.039418 0.005730 -0.003945 0.000472 0.000033 14 C -0.039418 5.160630 0.362079 0.370346 -0.053106 -0.015447 15 H 0.005730 0.362079 0.590386 -0.030505 0.000914 0.000619 16 H -0.003945 0.370346 -0.030505 0.527584 -0.011959 0.014139 17 N 0.000472 -0.053106 0.000914 -0.011959 6.725045 0.111530 18 O 0.000033 -0.015447 0.000619 0.014139 0.111530 8.230745 19 H -0.000007 0.001014 -0.000042 -0.000457 -0.026677 0.232186 19 1 C 0.004279 2 C -0.000407 3 H -0.000016 4 H 0.000007 5 C 0.000006 6 H 0.000000 7 C 0.000002 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.000028 12 H 0.000000 13 H -0.000007 14 C 0.001014 15 H -0.000042 16 H -0.000457 17 N -0.026677 18 O 0.232186 19 H 0.378845 Mulliken atomic charges: 1 1 C 0.339745 2 C -0.315382 3 H 0.149364 4 H 0.140889 5 C -0.262240 6 H 0.139519 7 C -0.261043 8 H 0.129002 9 H 0.130128 10 H 0.138503 11 C -0.266489 12 H 0.146509 13 H 0.144222 14 C -0.329003 15 H 0.150033 16 H 0.186705 17 N -0.258456 18 O -0.513299 19 H 0.411293 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339745 2 C -0.025129 3 H 0.000000 4 H 0.000000 5 C 0.006281 6 H 0.000000 7 C 0.007588 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.024242 12 H 0.000000 13 H 0.000000 14 C 0.007735 15 H 0.000000 16 H 0.000000 17 N -0.258456 18 O -0.102006 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.184275 2 C 0.070166 3 H -0.027401 4 H -0.052405 5 C 0.133266 6 H -0.045313 7 C 0.112921 8 H -0.069712 9 H -0.051994 10 H -0.054172 11 C 0.149820 12 H -0.053118 13 H -0.043031 14 C 0.014120 15 H -0.026604 16 H 0.009979 17 N 0.027417 18 O -0.559846 19 H 0.281636 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184275 2 C -0.009640 3 H 0.000000 4 H 0.000000 5 C 0.018240 6 H 0.000000 7 C 0.006755 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.053670 12 H 0.000000 13 H 0.000000 14 C -0.002506 15 H 0.000000 16 H 0.000000 17 N 0.027417 18 O -0.278210 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1047.0109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8763 Y= 0.5216 Z= 0.0604 Tot= 1.0215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9739 YY= -49.7405 ZZ= -48.4202 XY= -0.2716 XZ= -1.7331 YZ= 0.0494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7376 YY= -2.0289 ZZ= -0.7087 XY= -0.2716 XZ= -1.7331 YZ= 0.0494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.3300 YYY= 4.3395 ZZZ= -0.8642 XYY= -0.0105 XXY= -2.1446 XXZ= -9.4207 XZZ= 4.8636 YZZ= 0.8427 YYZ= 0.5015 XYZ= 0.6336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.3610 YYYY= -376.5970 ZZZZ= -114.8487 XXXY= -12.6760 XXXZ= -38.8062 YYYX= 6.5377 YYYZ= 0.7499 ZZZX= -5.7813 ZZZY= -0.2212 XXYY= -213.3302 XXZZ= -156.4553 YYZZ= -84.6351 XXYZ= 0.5211 YYXZ= -1.4151 ZZXY= 0.3920 N-N= 3.862617385914D+02 E-N=-1.621878403776D+03 KE= 3.617427116723D+02 Exact polarizability: 91.960 0.360 68.706 -5.328 0.758 56.441 Approx polarizability: 126.708 0.091 94.335 -12.863 1.733 86.437 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023672 0.000664525 0.000096451 2 6 -0.000007982 0.000083942 -0.000066803 3 1 0.000147425 -0.000201557 -0.000094512 4 1 -0.000074562 0.000074173 0.000056429 5 6 -0.000005428 0.000185593 0.000053229 6 1 0.000073389 0.000037801 -0.000042534 7 6 -0.000007163 0.000157920 0.000012621 8 1 -0.000215522 -0.000195296 0.000047015 9 1 -0.000020659 -0.000019075 -0.000026868 10 1 0.000083362 -0.000011309 0.000047746 11 6 -0.000068356 0.000225588 -0.000103493 12 1 0.000130167 -0.000324639 -0.000093912 13 1 -0.000035970 0.000087894 0.000082458 14 6 0.000024127 -0.000131171 0.000027863 15 1 0.000057667 0.000061325 -0.000025253 16 1 -0.000136283 -0.000048637 0.000064964 17 7 0.000534951 -0.000145065 -0.000078817 18 8 -0.000496582 -0.000895640 0.000089749 19 1 0.000041091 0.000393629 -0.000046331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895640 RMS 0.000209889 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 386.2617385914 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 386.2617385914 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) = -365.188435852 A.U. after 9 cycles Convg = 0.9408D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 72.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17263 -14.36717 -10.21588 -10.18695 -10.18618 Alpha occ. eigenvalues -- -10.18475 -10.18364 -10.18286 -1.05955 -0.86740 Alpha occ. eigenvalues -- -0.80470 -0.74615 -0.70242 -0.61920 -0.58137 Alpha occ. eigenvalues -- -0.53264 -0.49669 -0.47451 -0.44479 -0.43283 Alpha occ. eigenvalues -- -0.42928 -0.40524 -0.38649 -0.37480 -0.37267 Alpha occ. eigenvalues -- -0.34675 -0.33016 -0.32061 -0.31513 -0.25909 Alpha occ. eigenvalues -- -0.23716 Alpha virt. eigenvalues -- 0.01364 0.08295 0.09830 0.11734 0.13317 Alpha virt. eigenvalues -- 0.14673 0.15292 0.16481 0.17000 0.17439 Alpha virt. eigenvalues -- 0.17590 0.18632 0.19932 0.22585 0.23672 Alpha virt. eigenvalues -- 0.24892 0.27636 0.27707 0.32949 0.40561 Alpha virt. eigenvalues -- 0.52249 0.52772 0.53931 0.55427 0.56699 Alpha virt. eigenvalues -- 0.58979 0.60470 0.63763 0.64488 0.66191 Alpha virt. eigenvalues -- 0.67124 0.72200 0.73334 0.75348 0.77341 Alpha virt. eigenvalues -- 0.78206 0.79039 0.80135 0.82955 0.85256 Alpha virt. eigenvalues -- 0.85841 0.86486 0.88311 0.88828 0.91616 Alpha virt. eigenvalues -- 0.93400 0.94058 0.94574 0.95479 0.96359 Alpha virt. eigenvalues -- 0.97656 1.02419 1.06598 1.07503 1.18117 Alpha virt. eigenvalues -- 1.18999 1.27580 1.30998 1.36527 1.38912 Alpha virt. eigenvalues -- 1.41758 1.46514 1.50799 1.54364 1.57128 Alpha virt. eigenvalues -- 1.62548 1.67173 1.69955 1.73843 1.77211 Alpha virt. eigenvalues -- 1.79936 1.84219 1.87684 1.90258 1.91474 Alpha virt. eigenvalues -- 1.95458 1.96481 1.97599 2.00239 2.05669 Alpha virt. eigenvalues -- 2.08102 2.11405 2.13810 2.15633 2.28728 Alpha virt. eigenvalues -- 2.30264 2.31610 2.36172 2.36508 2.37853 Alpha virt. eigenvalues -- 2.40835 2.43657 2.46497 2.48355 2.53325 Alpha virt. eigenvalues -- 2.60754 2.64165 2.68322 2.69847 2.73311 Alpha virt. eigenvalues -- 2.82921 2.97460 3.09092 3.67333 3.96562 Alpha virt. eigenvalues -- 4.11687 4.24004 4.26026 4.51864 4.54838 Alpha virt. eigenvalues -- 4.55638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.634349 0.394268 -0.030054 -0.040926 -0.038718 -0.001827 2 C 0.394268 5.116737 0.352434 0.359023 0.355632 -0.039468 3 H -0.030054 0.352434 0.565577 -0.030479 -0.025827 -0.003564 4 H -0.040926 0.359023 -0.030479 0.620154 -0.046399 0.006051 5 C -0.038718 0.355632 -0.025827 -0.046399 5.024295 0.374123 6 H -0.001827 -0.039468 -0.003564 0.006051 0.374123 0.586987 7 C -0.014430 -0.044204 0.004033 -0.004635 0.382536 -0.039689 8 H 0.004448 -0.031323 -0.002066 -0.004642 0.366511 -0.034669 9 H -0.002219 -0.003086 -0.000019 0.005315 -0.043698 0.005912 10 H 0.000225 0.004498 -0.000141 -0.000067 -0.031408 -0.004129 11 C -0.026960 -0.012221 -0.000031 -0.000738 -0.044143 -0.004707 12 H 0.003943 0.000162 0.000014 -0.000006 0.004782 -0.000004 13 H -0.003743 -0.000313 -0.000026 0.000140 -0.004848 0.004814 14 C 0.340578 -0.080587 0.006337 0.000245 -0.008182 -0.000102 15 H -0.036661 -0.001180 -0.000118 0.003016 -0.001107 0.000145 16 H -0.030393 0.004270 -0.000110 -0.000046 0.000110 -0.000013 17 N 0.569884 -0.062591 0.003763 -0.000285 0.000199 0.000587 18 O -0.064425 0.004506 -0.000186 -0.000059 -0.000046 -0.000027 19 H 0.004207 -0.000399 -0.000015 0.000007 0.000005 0.000000 7 8 9 10 11 12 1 C -0.014430 0.004448 -0.002219 0.000225 -0.026960 0.003943 2 C -0.044204 -0.031323 -0.003086 0.004498 -0.012221 0.000162 3 H 0.004033 -0.002066 -0.000019 -0.000141 -0.000031 0.000014 4 H -0.004635 -0.004642 0.005315 -0.000067 -0.000738 -0.000006 5 C 0.382536 0.366511 -0.043698 -0.031408 -0.044143 0.004782 6 H -0.039689 -0.034669 0.005912 -0.004129 -0.004707 -0.000004 7 C 5.005728 -0.032464 0.369949 0.370591 0.381080 -0.032767 8 H -0.032464 0.601017 -0.003975 -0.002438 0.004813 -0.000161 9 H 0.369949 -0.003975 0.626989 -0.037174 -0.043373 -0.004053 10 H 0.370591 -0.002438 -0.037174 0.592704 -0.031500 -0.002383 11 C 0.381080 0.004813 -0.043373 -0.031500 5.007146 0.368135 12 H -0.032767 -0.000161 -0.004053 -0.002383 0.368135 0.602957 13 H -0.039547 -0.000028 0.005904 -0.004126 0.376849 -0.035356 14 C -0.045737 -0.000014 -0.002770 0.004577 0.357117 -0.033452 15 H -0.003982 -0.000017 0.004966 -0.000057 -0.039543 -0.005388 16 H 0.003849 0.000009 -0.000020 -0.000129 -0.028171 -0.001177 17 N 0.000219 -0.000054 -0.000027 0.000003 0.001092 -0.000093 18 O -0.000003 0.000001 0.000000 0.000000 0.000311 -0.000006 19 H 0.000002 0.000000 0.000000 0.000000 -0.000027 0.000000 13 14 15 16 17 18 1 C -0.003743 0.340578 -0.036661 -0.030393 0.569884 -0.064425 2 C -0.000313 -0.080587 -0.001180 0.004270 -0.062591 0.004506 3 H -0.000026 0.006337 -0.000118 -0.000110 0.003763 -0.000186 4 H 0.000140 0.000245 0.003016 -0.000046 -0.000285 -0.000059 5 C -0.004848 -0.008182 -0.001107 0.000110 0.000199 -0.000046 6 H 0.004814 -0.000102 0.000145 -0.000013 0.000587 -0.000027 7 C -0.039547 -0.045737 -0.003982 0.003849 0.000219 -0.000003 8 H -0.000028 -0.000014 -0.000017 0.000009 -0.000054 0.000001 9 H 0.005904 -0.002770 0.004966 -0.000020 -0.000027 0.000000 10 H -0.004126 0.004577 -0.000057 -0.000129 0.000003 0.000000 11 C 0.376849 0.357117 -0.039543 -0.028171 0.001092 0.000311 12 H -0.035356 -0.033452 -0.005388 -0.001177 -0.000093 -0.000006 13 H 0.585880 -0.038903 0.005791 -0.003969 0.000472 0.000034 14 C -0.038903 5.167336 0.358971 0.369247 -0.052842 -0.015918 15 H 0.005791 0.358971 0.606555 -0.032051 0.000914 0.000646 16 H -0.003969 0.369247 -0.032051 0.534839 -0.011832 0.014444 17 N 0.000472 -0.052842 0.000914 -0.011832 6.716884 0.110577 18 O 0.000034 -0.015918 0.000646 0.014444 0.110577 8.235246 19 H -0.000007 0.000997 -0.000041 -0.000477 -0.026660 0.233273 19 1 C 0.004207 2 C -0.000399 3 H -0.000015 4 H 0.000007 5 C 0.000005 6 H 0.000000 7 C 0.000002 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.000027 12 H 0.000000 13 H -0.000007 14 C 0.000997 15 H -0.000041 16 H -0.000477 17 N -0.026660 18 O 0.233273 19 H 0.374837 Mulliken atomic charges: 1 1 C 0.338454 2 C -0.316158 3 H 0.160479 4 H 0.134329 5 C -0.263818 6 H 0.149578 7 C -0.260530 8 H 0.135051 9 H 0.121378 10 H 0.140954 11 C -0.265129 12 H 0.134850 13 H 0.150981 14 C -0.326899 15 H 0.139139 16 H 0.181620 17 N -0.250211 18 O -0.518368 19 H 0.414299 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.338454 2 C -0.021350 3 H 0.000000 4 H 0.000000 5 C 0.020811 6 H 0.000000 7 C 0.001802 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.020702 12 H 0.000000 13 H 0.000000 14 C -0.006140 15 H 0.000000 16 H 0.000000 17 N -0.250211 18 O -0.104069 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.180346 2 C 0.069143 3 H -0.018758 4 H -0.056943 5 C 0.128189 6 H -0.036814 7 C 0.115348 8 H -0.063119 9 H -0.058987 10 H -0.052758 11 C 0.150167 12 H -0.063334 13 H -0.038349 14 C 0.020562 15 H -0.036417 16 H 0.005490 17 N 0.036573 18 O -0.566670 19 H 0.286331 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.180346 2 C -0.006559 3 H 0.000000 4 H 0.000000 5 C 0.028257 6 H 0.000000 7 C 0.003603 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.048484 12 H 0.000000 13 H 0.000000 14 C -0.010365 15 H 0.000000 16 H 0.000000 17 N 0.036573 18 O -0.280339 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1046.9799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8522 Y= 0.1879 Z= -0.2145 Tot= 0.8987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8703 YY= -49.7526 ZZ= -48.4699 XY= -0.1360 XZ= -1.5688 YZ= 0.0271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8273 YY= -2.0550 ZZ= -0.7723 XY= -0.1360 XZ= -1.5688 YZ= 0.0271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.5568 YYY= 2.3587 ZZZ= -1.7327 XYY= 0.0618 XXY= -3.1603 XXZ= -10.1897 XZZ= 4.8506 YZZ= 0.5832 YYZ= -0.0134 XYZ= 0.6174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -683.6140 YYYY= -376.8184 ZZZZ= -115.1569 XXXY= -11.9119 XXXZ= -38.0936 YYYX= 7.8067 YYYZ= 0.6204 ZZZX= -5.1410 ZZZY= -0.3173 XXYY= -213.2659 XXZZ= -156.3227 YYZZ= -84.7356 XXYZ= 0.6019 YYXZ= -1.0792 ZZXY= 0.5238 N-N= 3.862617385914D+02 E-N=-1.621876901760D+03 KE= 3.617428795428D+02 Exact polarizability: 91.888 0.329 68.689 -5.369 0.769 56.501 Approx polarizability: 126.671 0.048 94.297 -12.915 1.751 86.541 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103719 -0.000150895 -0.000011145 2 6 0.000057341 0.000015494 -0.000296539 3 1 -0.000014721 0.000044006 -0.000094384 4 1 -0.000105588 0.000014938 0.000285118 5 6 0.000008179 0.000026685 -0.000268387 6 1 -0.000080054 -0.000026264 0.000293878 7 6 0.000011225 -0.000002591 -0.000304766 8 1 -0.000013228 -0.000011890 -0.000092092 9 1 -0.000072618 0.000009988 0.000323985 10 1 0.000164669 -0.000034773 -0.000001796 11 6 0.000016160 0.000017616 -0.000272740 12 1 -0.000001290 0.000065717 -0.000069540 13 1 -0.000049733 0.000027591 0.000296114 14 6 0.000024474 0.000039187 -0.000332710 15 1 -0.000103813 -0.000019050 0.000273639 16 1 0.000009378 -0.000031226 -0.000101863 17 7 0.000387305 0.000518557 0.000367648 18 8 -0.000269673 -0.000590418 0.000619850 19 1 -0.000071733 0.000087327 -0.000614270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619850 RMS 0.000220471 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 386.2617385914 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 386.2617385914 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) = -365.188520219 A.U. after 9 cycles Convg = 0.9177D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 72.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17306 -14.36672 -10.21536 -10.18608 -10.18563 Alpha occ. eigenvalues -- -10.18539 -10.18408 -10.18325 -1.05989 -0.86707 Alpha occ. eigenvalues -- -0.80515 -0.74595 -0.70189 -0.61929 -0.58205 Alpha occ. eigenvalues -- -0.53233 -0.49623 -0.47452 -0.44528 -0.43304 Alpha occ. eigenvalues -- -0.42881 -0.40507 -0.38625 -0.37477 -0.37220 Alpha occ. eigenvalues -- -0.34681 -0.33092 -0.32097 -0.31534 -0.25906 Alpha occ. eigenvalues -- -0.23694 Alpha virt. eigenvalues -- 0.01459 0.08085 0.09733 0.11835 0.13373 Alpha virt. eigenvalues -- 0.14714 0.15397 0.16476 0.16860 0.17510 Alpha virt. eigenvalues -- 0.17593 0.18489 0.20088 0.22537 0.23628 Alpha virt. eigenvalues -- 0.24920 0.27606 0.27742 0.33078 0.40609 Alpha virt. eigenvalues -- 0.52229 0.52715 0.53989 0.55393 0.56679 Alpha virt. eigenvalues -- 0.59104 0.60569 0.63708 0.64470 0.66155 Alpha virt. eigenvalues -- 0.67098 0.72163 0.73266 0.75401 0.77332 Alpha virt. eigenvalues -- 0.78273 0.79019 0.80197 0.82950 0.85261 Alpha virt. eigenvalues -- 0.85906 0.86490 0.88245 0.88972 0.91679 Alpha virt. eigenvalues -- 0.93531 0.93922 0.94449 0.95425 0.96240 Alpha virt. eigenvalues -- 0.97718 1.02382 1.06641 1.07451 1.18103 Alpha virt. eigenvalues -- 1.19033 1.27606 1.30984 1.36547 1.38924 Alpha virt. eigenvalues -- 1.41780 1.46508 1.50786 1.54392 1.57137 Alpha virt. eigenvalues -- 1.62538 1.67133 1.69922 1.73840 1.77169 Alpha virt. eigenvalues -- 1.79971 1.84223 1.87697 1.90265 1.91523 Alpha virt. eigenvalues -- 1.95468 1.96489 1.97624 2.00190 2.05680 Alpha virt. eigenvalues -- 2.08112 2.11427 2.13805 2.15658 2.28710 Alpha virt. eigenvalues -- 2.30315 2.31623 2.36128 2.36517 2.37786 Alpha virt. eigenvalues -- 2.40862 2.43635 2.46477 2.48417 2.53348 Alpha virt. eigenvalues -- 2.60725 2.64182 2.68338 2.69867 2.73247 Alpha virt. eigenvalues -- 2.82944 2.97487 3.09137 3.67280 3.96573 Alpha virt. eigenvalues -- 4.11696 4.24019 4.26020 4.51878 4.54822 Alpha virt. eigenvalues -- 4.55690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630907 0.393685 -0.030605 -0.039384 -0.038643 -0.001843 2 C 0.393685 5.112494 0.351720 0.364065 0.355035 -0.040326 3 H -0.030605 0.351720 0.570775 -0.029116 -0.026869 -0.003600 4 H -0.039384 0.364065 -0.029116 0.593727 -0.045283 0.006045 5 C -0.038643 0.355035 -0.026869 -0.045283 5.029089 0.369202 6 H -0.001843 -0.040326 -0.003600 0.006045 0.369202 0.613220 7 C -0.014510 -0.043672 0.004043 -0.004420 0.382357 -0.040898 8 H 0.004379 -0.030543 -0.002042 -0.004588 0.367183 -0.036364 9 H -0.002174 -0.002781 -0.000015 0.004948 -0.042523 0.005934 10 H 0.000250 0.004502 -0.000146 -0.000058 -0.032376 -0.004214 11 C -0.026547 -0.012351 -0.000016 -0.000713 -0.044704 -0.004959 12 H 0.003835 0.000145 0.000014 -0.000006 0.004787 -0.000011 13 H -0.003801 -0.000296 -0.000027 0.000139 -0.005152 0.005145 14 C 0.341459 -0.078944 0.006337 0.000371 -0.008396 -0.000078 15 H -0.035622 -0.001063 -0.000110 0.002788 -0.001068 0.000143 16 H -0.030764 0.004288 -0.000112 -0.000042 0.000125 -0.000014 17 N 0.570066 -0.062630 0.003672 -0.000408 0.000349 0.000604 18 O -0.064459 0.004492 -0.000187 -0.000057 -0.000046 -0.000028 19 H 0.004216 -0.000402 -0.000015 0.000007 0.000006 0.000000 7 8 9 10 11 12 1 C -0.014510 0.004379 -0.002174 0.000250 -0.026547 0.003835 2 C -0.043672 -0.030543 -0.002781 0.004502 -0.012351 0.000145 3 H 0.004043 -0.002042 -0.000015 -0.000146 -0.000016 0.000014 4 H -0.004420 -0.004588 0.004948 -0.000058 -0.000713 -0.000006 5 C 0.382357 0.367183 -0.042523 -0.032376 -0.044704 0.004787 6 H -0.040898 -0.036364 0.005934 -0.004214 -0.004959 -0.000011 7 C 5.004292 -0.031981 0.374757 0.367838 0.380810 -0.032226 8 H -0.031981 0.598364 -0.003950 -0.002456 0.004825 -0.000157 9 H 0.374757 -0.003950 0.602274 -0.036301 -0.042096 -0.004024 10 H 0.367838 -0.002456 -0.036301 0.606292 -0.032390 -0.002395 11 C 0.380810 0.004825 -0.042096 -0.032390 5.011095 0.369358 12 H -0.032226 -0.000157 -0.004024 -0.002395 0.369358 0.597370 13 H -0.040823 -0.000035 0.005920 -0.004207 0.372259 -0.036834 14 C -0.045183 -0.000031 -0.002478 0.004583 0.356242 -0.032515 15 H -0.003801 -0.000017 0.004623 -0.000048 -0.038544 -0.005309 16 H 0.003857 0.000009 -0.000016 -0.000133 -0.029042 -0.001147 17 N 0.000216 -0.000056 -0.000025 0.000003 0.001226 -0.000095 18 O -0.000002 0.000001 0.000000 0.000000 0.000306 -0.000006 19 H 0.000002 0.000000 0.000000 0.000000 -0.000028 0.000000 13 14 15 16 17 18 1 C -0.003801 0.341459 -0.035622 -0.030764 0.570066 -0.064459 2 C -0.000296 -0.078944 -0.001063 0.004288 -0.062630 0.004492 3 H -0.000027 0.006337 -0.000110 -0.000112 0.003672 -0.000187 4 H 0.000139 0.000371 0.002788 -0.000042 -0.000408 -0.000057 5 C -0.005152 -0.008396 -0.001068 0.000125 0.000349 -0.000046 6 H 0.005145 -0.000078 0.000143 -0.000014 0.000604 -0.000028 7 C -0.040823 -0.045183 -0.003801 0.003857 0.000216 -0.000002 8 H -0.000035 -0.000031 -0.000017 0.000009 -0.000056 0.000001 9 H 0.005920 -0.002478 0.004623 -0.000016 -0.000025 0.000000 10 H -0.004207 0.004583 -0.000048 -0.000133 0.000003 0.000000 11 C 0.372259 0.356242 -0.038544 -0.029042 0.001226 0.000306 12 H -0.036834 -0.032515 -0.005309 -0.001147 -0.000095 -0.000006 13 H 0.611348 -0.039782 0.005771 -0.004020 0.000487 0.000032 14 C -0.039782 5.161916 0.364066 0.368895 -0.053191 -0.015776 15 H 0.005771 0.364066 0.580099 -0.030491 0.000833 0.000616 16 H -0.004020 0.368895 -0.030491 0.537530 -0.011946 0.014340 17 N 0.000487 -0.053191 0.000833 -0.011946 6.722855 0.109361 18 O 0.000032 -0.015776 0.000616 0.014340 0.109361 8.236978 19 H -0.000007 0.001015 -0.000041 -0.000474 -0.026837 0.232376 19 1 C 0.004216 2 C -0.000402 3 H -0.000015 4 H 0.000007 5 C 0.000006 6 H 0.000000 7 C 0.000002 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.000028 12 H 0.000000 13 H -0.000007 14 C 0.001015 15 H -0.000041 16 H -0.000474 17 N -0.026837 18 O 0.232376 19 H 0.379322 Mulliken atomic charges: 1 1 C 0.339554 2 C -0.317419 3 H 0.156301 4 H 0.151987 5 C -0.263073 6 H 0.132041 7 C -0.260656 8 H 0.137458 9 H 0.137927 10 H 0.131258 11 C -0.264733 12 H 0.139215 13 H 0.133881 14 C -0.328510 15 H 0.157176 16 H 0.179156 17 N -0.254485 18 O -0.517939 19 H 0.410860 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339554 2 C -0.009131 3 H 0.000000 4 H 0.000000 5 C 0.006427 6 H 0.000000 7 C 0.008529 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.008364 12 H 0.000000 13 H 0.000000 14 C 0.007823 15 H 0.000000 16 H 0.000000 17 N -0.254485 18 O -0.107079 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.186330 2 C 0.063246 3 H -0.020682 4 H -0.042253 5 C 0.133443 6 H -0.050766 7 C 0.112400 8 H -0.062438 9 H -0.046088 10 H -0.060206 11 C 0.154843 12 H -0.060749 13 H -0.051836 14 C 0.014580 15 H -0.021750 16 H 0.004939 17 N 0.031424 18 O -0.565245 19 H 0.280807 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.186330 2 C 0.000311 3 H 0.000000 4 H 0.000000 5 C 0.020240 6 H 0.000000 7 C 0.006107 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.042258 12 H 0.000000 13 H 0.000000 14 C -0.002231 15 H 0.000000 16 H 0.000000 17 N 0.031424 18 O -0.284438 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1047.0696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9033 Y= 0.1953 Z= 0.3278 Tot= 0.9805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1030 YY= -49.7297 ZZ= -48.3809 XY= -0.1072 XZ= -1.9158 YZ= 0.0472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6348 YY= -1.9918 ZZ= -0.6430 XY= -0.1072 XZ= -1.9158 YZ= 0.0472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.9815 YYY= 2.4314 ZZZ= -0.0081 XYY= -0.0056 XXY= -3.1545 XXZ= -8.6550 XZZ= 4.8900 YZZ= 0.5808 YYZ= 0.9618 XYZ= 0.6087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.1990 YYYY= -376.6065 ZZZZ= -114.5909 XXXY= -11.6241 XXXZ= -39.7576 YYYX= 7.8265 YYYZ= 0.6762 ZZZX= -6.4729 ZZZY= -0.2404 XXYY= -213.3827 XXZZ= -156.6152 YYZZ= -84.5549 XXYZ= 0.6855 YYXZ= -1.7410 ZZXY= 0.5662 N-N= 3.862617385914D+02 E-N=-1.621878638831D+03 KE= 3.617440676670D+02 Exact polarizability: 91.919 0.294 68.675 -5.251 0.760 56.393 Approx polarizability: 126.585 -0.013 94.270 -12.767 1.739 86.359 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146090 0.000053437 -0.000043081 2 6 -0.000023884 0.000014421 0.000271707 3 1 -0.000009743 -0.000038323 0.000080142 4 1 0.000101056 -0.000027593 -0.000277186 5 6 -0.000050239 0.000008646 0.000296237 6 1 0.000085465 0.000029198 -0.000320844 7 6 -0.000006095 -0.000015648 0.000271254 8 1 -0.000000684 0.000031883 0.000078808 9 1 0.000072659 0.000008852 -0.000308556 10 1 -0.000159534 0.000045222 -0.000006437 11 6 -0.000015890 0.000007463 0.000283388 12 1 0.000019428 -0.000069976 0.000080632 13 1 0.000065211 -0.000014471 -0.000307559 14 6 0.000023025 -0.000047488 0.000347639 15 1 0.000094488 0.000042551 -0.000238913 16 1 -0.000013124 0.000006202 0.000124667 17 7 -0.000125381 -0.000181973 -0.000320222 18 8 0.000078969 0.000209044 -0.000647921 19 1 0.000010362 -0.000061448 0.000636245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647921 RMS 0.000188975 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= 2 J= 1 Difference= 5.3697379760D-04 Isotropic polarizability= 72.35 Bohr**3. 1 2 3 1 0.919078D+02 2 0.312063D+00 0.686843D+02 3 -0.530984D+01 0.764531D+00 0.564458D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.6051403551D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 7.5566104008D-04 Max difference in off-diagonal hyperpolarizabilities= 6.5442079900D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.601945D+02 K= 2 block: 1 2 1 -0.284527D+02 2 -0.260667D+02 -0.910084D+01 K= 3 block: 1 2 3 1 -0.797404D+01 2 0.948028D+01 0.367570D+01 3 -0.312495D+02 0.216777D+01 0.286004D+02 Full mass-weighted force constant matrix: Low frequencies --- -22.6252 -13.4830 -0.0006 0.0003 0.0009 12.2978 Low frequencies --- 81.1539 177.8145 264.7237 Diagonal vibrational polarizability: 9.1751980 2.6881777 20.7127041 Diagonal vibrational hyperpolarizability: 0.0300125 -4.6297078 -59.4110586 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 -- 81.0932 177.8116 264.7213 Red. masses -- 3.3111 2.3472 3.2844 Frc consts -- 0.0128 0.0437 0.1356 IR Inten -- 0.0065 0.0488 0.5183 Raman Activ -- 1.2794 0.4490 1.1504 Depolar (P) -- 0.7444 0.7207 0.4552 Depolar (U) -- 0.8535 0.8377 0.6256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.14 0.00 -0.04 -0.03 0.02 0.10 -0.09 2 6 -0.02 0.00 0.14 0.00 -0.06 -0.07 0.04 0.09 0.02 3 1 -0.01 -0.03 0.23 -0.03 -0.03 -0.21 0.05 0.08 0.08 4 1 -0.14 0.07 0.12 0.14 -0.17 -0.04 0.15 0.19 0.05 5 6 0.09 -0.01 -0.04 -0.11 -0.01 0.13 -0.04 -0.07 0.10 6 1 0.24 -0.06 -0.01 -0.31 -0.16 0.09 -0.15 -0.28 0.08 7 6 0.05 0.01 -0.17 0.03 0.07 0.01 -0.09 -0.03 -0.13 8 1 0.04 0.01 -0.12 -0.14 0.07 0.35 0.00 -0.06 0.32 9 1 -0.14 0.04 -0.23 0.07 0.23 0.02 -0.34 0.05 -0.20 10 1 0.17 0.01 -0.34 0.03 0.08 0.01 0.05 -0.07 -0.35 11 6 0.10 0.00 0.02 0.12 -0.05 -0.12 -0.06 0.01 0.06 12 1 0.07 0.00 -0.02 0.18 0.03 -0.33 -0.14 -0.03 0.11 13 1 0.28 0.02 0.06 0.23 -0.26 -0.11 0.02 0.11 0.08 14 6 -0.02 -0.04 0.21 -0.01 -0.07 0.06 -0.06 0.04 0.10 15 1 -0.20 -0.13 0.18 -0.20 -0.16 0.04 -0.12 -0.13 0.10 16 1 0.02 -0.02 0.39 0.03 -0.06 0.25 -0.11 0.14 0.22 17 7 -0.06 0.01 -0.05 0.01 0.04 -0.08 -0.02 0.04 -0.16 18 8 -0.11 0.03 -0.18 -0.04 0.10 0.08 0.19 -0.13 0.08 19 1 -0.13 0.05 -0.26 -0.02 0.19 0.01 0.06 -0.21 -0.13 4 5 6 A A A Frequencies -- 305.6787 329.7441 387.9546 Red. masses -- 2.2603 2.6642 1.7196 Frc consts -- 0.1244 0.1707 0.1525 IR Inten -- 0.5420 21.5821 15.6738 Raman Activ -- 0.4809 3.2581 2.2916 Depolar (P) -- 0.7132 0.6212 0.7321 Depolar (U) -- 0.8326 0.7663 0.8453 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.10 0.05 -0.01 -0.01 0.04 -0.03 -0.08 2 6 -0.03 -0.01 0.07 0.03 -0.03 -0.07 -0.05 0.09 0.08 3 1 -0.13 -0.11 0.22 -0.01 0.01 -0.23 -0.17 -0.06 0.36 4 1 0.00 0.19 0.10 0.11 -0.17 -0.07 -0.13 0.42 0.09 5 6 -0.03 -0.02 0.05 -0.05 0.03 0.05 0.01 0.06 -0.05 6 1 -0.03 -0.16 0.06 -0.17 -0.04 0.03 0.14 0.20 -0.02 7 6 -0.02 0.03 -0.10 -0.07 0.05 -0.04 -0.05 0.00 0.06 8 1 -0.06 0.04 0.14 -0.04 0.04 0.17 0.04 -0.01 -0.22 9 1 -0.26 0.06 -0.17 -0.18 0.11 -0.08 0.07 -0.04 0.10 10 1 0.11 0.04 -0.30 -0.01 0.02 -0.15 -0.10 0.03 0.16 11 6 0.01 0.05 0.11 -0.05 0.04 0.01 -0.01 -0.07 -0.03 12 1 0.02 -0.02 0.38 -0.02 0.03 0.08 0.07 -0.01 -0.14 13 1 -0.07 0.34 0.11 -0.03 0.11 0.02 0.00 -0.21 -0.04 14 6 0.09 -0.08 -0.10 -0.08 -0.05 0.03 -0.04 -0.08 0.02 15 1 0.29 -0.07 -0.06 -0.18 -0.23 0.02 -0.16 -0.25 0.01 16 1 0.08 -0.12 -0.22 -0.09 0.03 0.21 -0.07 0.01 0.20 17 7 0.06 -0.04 -0.02 0.12 -0.01 0.19 0.05 -0.01 -0.07 18 8 -0.08 0.11 0.05 0.05 0.01 -0.19 0.04 0.03 0.00 19 1 0.02 0.23 0.12 0.26 -0.16 0.62 0.18 0.01 0.42 7 8 9 A A A Frequencies -- 402.7236 437.4006 488.4217 Red. masses -- 1.5893 2.9030 1.7764 Frc consts -- 0.1519 0.3272 0.2497 IR Inten -- 77.2192 0.6748 10.3047 Raman Activ -- 3.0078 1.1058 0.1570 Depolar (P) -- 0.6503 0.6797 0.6974 Depolar (U) -- 0.7881 0.8093 0.8217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.03 -0.04 -0.04 -0.09 0.02 -0.03 0.09 2 6 0.01 0.00 -0.01 0.10 -0.10 0.07 0.06 -0.05 0.02 3 1 0.09 0.03 0.02 0.08 -0.08 -0.01 0.04 0.03 -0.24 4 1 0.02 0.02 -0.01 0.20 -0.12 0.09 0.14 -0.31 0.02 5 6 0.01 -0.07 0.00 0.16 0.05 0.08 0.07 0.10 0.06 6 1 -0.04 -0.15 -0.01 0.26 0.08 0.10 0.23 0.28 0.09 7 6 0.10 -0.04 0.00 0.09 0.06 0.02 -0.11 0.05 0.00 8 1 -0.01 -0.02 0.09 0.09 0.09 -0.05 0.10 0.00 -0.19 9 1 0.15 -0.06 0.02 0.21 0.11 0.05 -0.37 0.13 -0.08 10 1 0.06 -0.02 0.06 -0.03 -0.14 0.11 0.03 -0.04 -0.26 11 6 0.04 0.03 0.01 -0.08 0.18 -0.08 -0.04 -0.05 0.00 12 1 -0.04 -0.01 0.04 -0.07 0.12 0.15 0.06 0.03 -0.14 13 1 0.05 0.08 0.02 -0.15 0.37 -0.09 -0.03 -0.21 0.00 14 6 0.03 0.07 0.02 -0.15 -0.05 -0.06 0.01 0.00 -0.01 15 1 0.05 0.07 0.02 -0.40 -0.30 -0.08 0.15 0.21 -0.01 16 1 0.06 0.03 0.00 -0.08 -0.01 0.29 -0.01 -0.05 -0.24 17 7 -0.09 0.01 -0.06 -0.03 -0.04 -0.03 -0.03 0.00 -0.11 18 8 -0.07 -0.02 -0.01 -0.04 -0.05 0.05 -0.02 -0.01 0.02 19 1 0.20 -0.16 0.88 -0.06 0.01 -0.08 0.10 -0.04 0.36 10 11 12 A A A Frequencies -- 569.1746 659.9729 772.2341 Red. masses -- 4.0122 2.9955 3.3630 Frc consts -- 0.7658 0.7687 1.1816 IR Inten -- 10.9809 4.7511 0.7809 Raman Activ -- 3.8827 1.4197 11.2707 Depolar (P) -- 0.1698 0.2613 0.1037 Depolar (U) -- 0.2903 0.4143 0.1879 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.17 0.18 -0.06 0.24 0.07 -0.04 -0.09 2 6 0.15 0.21 -0.10 0.05 0.11 -0.04 -0.05 -0.16 0.03 3 1 0.19 0.23 -0.11 0.00 0.08 -0.01 -0.08 -0.21 0.12 4 1 0.25 0.21 -0.07 -0.13 0.06 -0.09 -0.02 -0.06 0.05 5 6 0.09 0.04 0.04 -0.02 0.02 -0.05 -0.06 -0.09 -0.02 6 1 0.00 0.08 0.02 -0.30 -0.23 -0.09 0.09 0.05 0.00 7 6 -0.05 -0.02 0.02 -0.03 0.00 -0.04 -0.05 0.00 0.03 8 1 0.23 -0.09 0.10 0.07 0.03 0.35 -0.15 -0.07 -0.26 9 1 -0.24 0.01 -0.04 0.28 -0.08 0.05 -0.14 -0.01 0.00 10 1 0.07 -0.03 -0.17 -0.22 -0.02 0.24 -0.02 -0.05 -0.04 11 6 0.02 -0.08 0.04 -0.08 0.04 -0.07 -0.06 0.16 -0.01 12 1 0.04 -0.01 -0.19 -0.09 -0.05 0.22 -0.21 0.24 -0.46 13 1 0.09 -0.30 0.04 -0.17 0.31 -0.07 0.09 -0.23 0.00 14 6 0.05 0.03 0.04 -0.01 0.01 0.01 0.04 0.26 0.11 15 1 0.02 -0.26 0.06 -0.19 0.15 -0.04 0.06 0.12 0.13 16 1 -0.05 0.20 0.20 -0.06 0.08 0.05 0.02 0.30 0.17 17 7 0.00 -0.16 0.10 0.07 -0.13 -0.12 0.11 -0.15 -0.03 18 8 -0.24 -0.08 0.03 -0.08 -0.01 0.03 -0.01 0.02 0.00 19 1 -0.16 0.20 -0.15 0.08 0.20 0.11 0.11 0.24 -0.02 13 14 15 A A A Frequencies -- 796.7150 846.4396 876.5995 Red. masses -- 1.4864 2.7753 1.4043 Frc consts -- 0.5559 1.1715 0.6358 IR Inten -- 1.1285 2.7999 1.5467 Raman Activ -- 0.4745 4.0473 0.3645 Depolar (P) -- 0.4311 0.1336 0.6099 Depolar (U) -- 0.6025 0.2357 0.7577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.01 0.02 -0.02 -0.02 0.01 0.00 0.07 2 6 0.06 -0.03 -0.05 -0.14 0.02 -0.02 0.01 -0.03 -0.07 3 1 0.00 -0.17 0.27 -0.34 -0.01 -0.19 0.07 -0.12 0.27 4 1 -0.12 0.30 -0.06 -0.08 -0.09 -0.02 -0.24 0.23 -0.11 5 6 0.08 0.03 -0.04 0.03 0.15 0.08 0.01 -0.04 -0.01 6 1 -0.23 -0.21 -0.09 -0.01 0.09 0.07 -0.21 0.14 -0.06 7 6 0.03 0.06 0.00 0.23 -0.07 -0.02 0.03 0.00 0.11 8 1 0.05 0.16 0.34 -0.13 0.33 0.11 0.03 -0.05 0.03 9 1 0.01 -0.06 -0.01 0.00 -0.01 -0.09 -0.45 0.11 -0.03 10 1 0.00 -0.03 0.00 0.36 -0.12 -0.23 0.32 -0.03 -0.33 11 6 -0.05 0.04 0.05 -0.05 -0.14 0.04 0.03 0.02 0.00 12 1 0.02 0.17 -0.30 -0.33 -0.25 0.06 0.08 0.03 0.04 13 1 0.13 -0.30 0.07 -0.07 -0.06 0.04 -0.25 -0.03 -0.06 14 6 -0.09 -0.03 0.05 -0.09 0.09 0.00 0.01 0.02 -0.08 15 1 0.27 0.20 0.09 -0.07 0.10 0.00 -0.31 -0.05 -0.13 16 1 -0.10 -0.15 -0.33 -0.23 0.21 -0.08 0.08 0.04 0.22 17 7 0.00 0.02 0.01 0.03 -0.07 -0.02 -0.01 0.03 -0.01 18 8 0.00 -0.01 0.00 0.02 0.03 0.00 -0.01 -0.01 0.00 19 1 -0.01 -0.03 0.00 0.06 0.09 -0.01 -0.02 -0.03 0.00 16 17 18 A A A Frequencies -- 907.4426 946.0985 967.9697 Red. masses -- 2.6391 1.5245 3.9009 Frc consts -- 1.2804 0.8040 2.1534 IR Inten -- 29.1036 22.1645 87.7110 Raman Activ -- 1.7802 1.6450 3.1253 Depolar (P) -- 0.7071 0.5304 0.3359 Depolar (U) -- 0.8284 0.6931 0.5028 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.01 -0.01 0.02 0.02 0.07 -0.01 -0.03 2 6 0.12 -0.09 0.09 -0.02 0.01 0.09 -0.05 -0.07 0.05 3 1 0.27 -0.06 0.17 0.11 0.16 -0.19 -0.28 -0.13 -0.07 4 1 0.15 -0.03 0.10 -0.02 -0.32 0.05 -0.10 -0.15 0.04 5 6 -0.12 -0.04 -0.09 0.03 0.01 -0.08 0.02 0.11 -0.01 6 1 0.00 0.02 -0.06 -0.02 -0.38 -0.07 -0.06 -0.17 -0.01 7 6 0.05 0.13 -0.02 0.00 0.03 0.01 -0.02 -0.07 -0.04 8 1 -0.26 0.07 -0.22 -0.04 0.16 0.23 -0.14 0.32 0.20 9 1 0.09 0.12 0.00 -0.09 -0.35 -0.02 0.00 -0.34 -0.03 10 1 0.10 0.50 0.05 0.04 0.19 0.01 -0.10 -0.18 0.03 11 6 0.04 -0.13 0.08 -0.02 0.01 0.08 -0.07 0.02 -0.01 12 1 0.06 -0.15 0.18 0.17 0.16 -0.18 -0.12 0.05 -0.16 13 1 0.02 0.00 0.08 -0.15 -0.34 0.03 -0.17 -0.16 -0.04 14 6 -0.13 0.04 -0.05 0.01 0.00 -0.10 0.16 0.00 -0.01 15 1 -0.11 0.09 -0.05 -0.14 -0.28 -0.09 0.01 -0.24 -0.01 16 1 -0.35 0.26 -0.14 0.00 0.11 0.18 0.18 0.08 0.28 17 7 0.07 0.05 -0.02 -0.04 -0.06 -0.01 0.14 0.29 0.00 18 8 -0.07 -0.08 0.01 0.04 0.05 0.00 -0.14 -0.18 0.02 19 1 0.00 0.06 0.01 0.02 0.01 0.00 -0.09 -0.07 0.01 19 20 21 A A A Frequencies -- 1007.0587 1037.3571 1085.5227 Red. masses -- 2.7461 1.9366 1.9042 Frc consts -- 1.6409 1.2279 1.3220 IR Inten -- 42.1161 0.5782 0.5749 Raman Activ -- 5.3032 7.2380 4.7802 Depolar (P) -- 0.4774 0.7174 0.7429 Depolar (U) -- 0.6463 0.8354 0.8525 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.04 0.01 0.00 0.04 0.00 -0.02 0.00 2 6 -0.13 0.14 -0.03 0.07 0.08 0.04 -0.06 0.02 -0.03 3 1 -0.22 0.20 -0.31 0.34 0.20 0.01 -0.09 0.02 -0.07 4 1 0.00 -0.16 -0.02 0.22 0.01 0.07 -0.13 -0.05 -0.06 5 6 0.00 -0.14 0.04 -0.14 0.00 -0.03 0.08 -0.11 0.00 6 1 0.29 -0.06 0.10 -0.03 0.21 -0.02 0.19 -0.18 0.03 7 6 0.05 -0.03 0.04 0.13 -0.03 0.01 0.04 0.16 0.01 8 1 0.11 -0.32 -0.18 -0.33 0.14 -0.26 0.25 -0.28 0.03 9 1 -0.09 -0.05 0.00 -0.07 0.03 -0.05 0.09 0.38 0.02 10 1 0.14 -0.02 -0.07 0.21 -0.07 -0.14 0.11 0.47 0.03 11 6 0.07 0.13 0.06 -0.12 0.07 -0.03 -0.13 -0.06 -0.01 12 1 0.27 0.28 -0.18 -0.32 0.06 -0.25 -0.38 -0.14 -0.06 13 1 0.21 -0.14 0.08 -0.10 -0.16 -0.04 -0.26 -0.08 -0.04 14 6 -0.16 -0.06 -0.06 0.03 -0.11 0.03 0.07 -0.01 0.03 15 1 0.02 0.09 -0.04 0.21 -0.13 0.06 0.10 -0.13 0.05 16 1 -0.21 -0.05 -0.21 0.18 -0.30 -0.02 0.09 -0.02 0.07 17 7 0.11 0.06 -0.03 0.00 -0.01 0.00 0.01 0.03 0.00 18 8 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.04 0.10 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 22 23 24 A A A Frequencies -- 1113.9122 1139.9999 1169.1215 Red. masses -- 1.1226 1.9446 1.4550 Frc consts -- 0.8207 1.4889 1.1717 IR Inten -- 1.0670 8.7289 4.7253 Raman Activ -- 2.0843 3.4159 3.5611 Depolar (P) -- 0.7454 0.2060 0.7476 Depolar (U) -- 0.8541 0.3416 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.00 -0.11 0.03 0.08 -0.01 2 6 0.03 0.02 -0.02 -0.02 0.03 0.13 -0.07 -0.02 -0.06 3 1 -0.23 -0.07 -0.06 0.18 0.21 -0.16 0.13 0.03 0.07 4 1 0.39 0.18 0.08 -0.24 -0.38 0.03 0.08 0.09 -0.01 5 6 -0.02 0.02 0.00 0.03 0.01 -0.11 0.04 -0.06 0.02 6 1 0.21 -0.18 0.05 -0.30 -0.06 -0.17 0.24 -0.19 0.06 7 6 0.00 -0.01 0.00 -0.01 -0.01 0.11 0.02 0.07 0.01 8 1 0.00 -0.01 -0.02 0.12 0.00 0.22 -0.38 0.33 -0.13 9 1 -0.09 -0.33 -0.02 -0.25 0.11 0.03 -0.03 -0.04 0.00 10 1 0.08 0.31 0.01 0.14 -0.04 -0.15 -0.07 -0.33 -0.03 11 6 0.02 0.00 -0.01 0.03 -0.01 -0.10 -0.06 -0.03 -0.04 12 1 -0.01 -0.03 0.03 0.03 -0.09 0.18 0.49 0.10 0.17 13 1 -0.31 -0.04 -0.08 -0.13 0.22 -0.12 -0.29 -0.03 -0.09 14 6 -0.01 0.02 0.04 -0.03 -0.02 0.11 0.04 -0.05 0.06 15 1 -0.28 0.39 -0.04 0.02 0.33 0.08 -0.03 0.16 0.03 16 1 0.21 -0.23 0.03 0.03 -0.17 -0.16 -0.13 0.10 -0.09 17 7 0.01 0.00 0.01 0.06 0.00 0.00 0.00 -0.02 0.01 18 8 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 19 1 -0.01 -0.02 -0.01 0.07 0.11 0.00 0.03 0.06 0.00 25 26 27 A A A Frequencies -- 1259.2946 1275.9380 1287.8708 Red. masses -- 1.3528 1.7914 1.3181 Frc consts -- 1.2640 1.7183 1.2881 IR Inten -- 17.8062 26.7709 2.4443 Raman Activ -- 11.9960 2.9781 12.2931 Depolar (P) -- 0.7254 0.6591 0.7267 Depolar (U) -- 0.8409 0.7945 0.8417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.03 0.05 0.22 0.00 0.00 0.01 -0.03 2 6 -0.02 0.02 -0.01 0.01 -0.07 -0.01 0.05 0.00 0.05 3 1 0.49 0.20 0.11 -0.21 -0.18 0.05 -0.27 -0.10 -0.08 4 1 -0.34 -0.08 -0.10 -0.39 -0.07 -0.10 -0.11 -0.08 0.00 5 6 0.01 0.00 0.07 0.00 0.01 0.06 -0.05 0.00 0.01 6 1 -0.02 0.18 0.05 0.03 0.07 0.06 -0.27 0.33 -0.05 7 6 -0.01 0.02 -0.08 -0.01 -0.03 -0.02 0.07 -0.01 -0.07 8 1 -0.04 0.03 -0.04 0.00 -0.01 -0.03 0.28 -0.34 -0.01 9 1 0.18 0.03 -0.02 -0.01 -0.24 -0.02 0.16 0.00 -0.05 10 1 -0.14 -0.08 0.09 0.06 0.37 0.05 0.02 -0.02 0.00 11 6 0.01 -0.02 0.09 0.01 0.01 -0.02 -0.06 0.02 0.02 12 1 -0.05 0.01 -0.06 -0.01 -0.01 0.00 0.41 0.19 0.02 13 1 -0.08 -0.17 0.06 -0.07 -0.01 -0.04 -0.34 -0.18 -0.05 14 6 0.01 0.02 -0.02 -0.05 -0.05 0.00 0.05 -0.03 0.04 15 1 -0.38 0.31 -0.11 0.13 -0.08 0.04 -0.10 0.15 -0.01 16 1 0.23 -0.20 0.09 0.28 -0.43 -0.03 -0.16 0.17 -0.05 17 7 0.05 0.00 -0.01 -0.01 -0.04 -0.01 -0.02 0.00 0.01 18 8 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 19 1 0.10 0.15 0.00 0.22 0.37 0.00 -0.06 -0.11 0.01 28 29 30 A A A Frequencies -- 1306.4631 1364.3181 1370.5841 Red. masses -- 1.2287 1.4823 1.2669 Frc consts -- 1.2356 1.6256 1.4022 IR Inten -- 0.2834 2.0884 12.7571 Raman Activ -- 9.0902 6.5355 9.9123 Depolar (P) -- 0.7500 0.7023 0.6566 Depolar (U) -- 0.8571 0.8251 0.7927 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.02 0.07 -0.01 -0.02 0.01 0.04 2 6 0.00 0.00 0.03 -0.07 -0.05 -0.01 -0.11 -0.05 -0.01 3 1 -0.37 -0.10 -0.13 0.13 0.01 0.07 0.28 0.07 0.12 4 1 0.28 0.03 0.10 0.21 0.06 0.07 0.53 0.11 0.16 5 6 0.02 -0.03 -0.07 0.02 0.02 0.00 0.01 0.04 -0.02 6 1 -0.15 -0.03 -0.11 -0.10 0.07 -0.02 -0.20 0.11 -0.06 7 6 0.00 0.01 0.01 0.00 -0.01 0.02 0.01 0.02 -0.02 8 1 -0.06 0.07 0.00 0.11 -0.06 0.07 0.30 -0.24 0.09 9 1 0.10 0.49 0.03 -0.09 -0.15 -0.01 0.07 -0.09 -0.01 10 1 -0.07 -0.32 -0.02 0.07 0.23 0.02 -0.02 -0.12 -0.03 11 6 -0.03 -0.03 0.07 -0.05 0.04 -0.01 0.03 -0.01 0.00 12 1 0.01 0.01 -0.01 -0.24 0.00 -0.10 0.03 -0.01 0.02 13 1 0.18 -0.08 0.11 0.45 0.08 0.10 -0.25 -0.05 -0.06 14 6 0.00 0.00 -0.04 0.10 -0.13 0.00 -0.03 0.02 0.00 15 1 -0.23 0.14 -0.09 -0.42 0.34 -0.14 0.20 -0.17 0.06 16 1 0.28 -0.27 0.10 -0.27 0.24 -0.12 0.03 -0.04 0.03 17 7 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 19 1 0.07 0.12 0.00 0.04 0.08 0.00 0.22 0.35 -0.01 31 32 33 A A A Frequencies -- 1380.9149 1394.2102 1400.0962 Red. masses -- 1.3775 1.4869 1.5007 Frc consts -- 1.5477 1.7029 1.7333 IR Inten -- 3.7159 2.1713 0.1511 Raman Activ -- 5.3482 1.9451 3.1309 Depolar (P) -- 0.5867 0.6082 0.7500 Depolar (U) -- 0.7395 0.7564 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.05 0.03 -0.01 -0.02 -0.02 0.00 2 6 -0.05 0.02 0.00 -0.01 0.02 0.02 0.02 0.03 0.01 3 1 0.03 0.06 -0.02 -0.17 -0.03 -0.04 -0.11 -0.02 -0.01 4 1 0.21 0.02 0.06 0.06 -0.06 0.03 -0.01 -0.06 0.00 5 6 0.11 -0.07 0.03 0.07 -0.08 0.01 -0.01 -0.05 0.02 6 1 -0.38 0.38 -0.09 -0.33 0.27 -0.08 -0.12 0.23 -0.02 7 6 -0.03 -0.07 -0.02 -0.03 0.08 -0.02 0.05 0.14 0.02 8 1 -0.25 0.30 -0.02 -0.18 0.14 -0.09 0.05 -0.13 -0.02 9 1 0.07 0.05 0.00 -0.01 -0.26 -0.01 -0.17 -0.65 -0.04 10 1 0.10 0.53 0.03 -0.15 -0.21 0.03 -0.03 -0.24 -0.03 11 6 -0.05 -0.01 -0.02 0.12 0.02 0.02 -0.08 -0.07 -0.03 12 1 0.30 0.11 0.03 -0.52 -0.17 -0.12 0.14 -0.03 0.08 13 1 0.08 0.08 0.01 -0.34 -0.07 -0.09 0.45 0.20 0.10 14 6 -0.02 0.04 0.00 -0.02 -0.04 0.01 0.00 0.05 -0.01 15 1 0.10 -0.05 0.03 0.00 0.04 0.00 -0.04 -0.08 -0.01 16 1 0.09 -0.06 0.06 -0.12 0.04 -0.08 0.20 -0.15 0.04 17 7 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 18 8 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 19 1 -0.07 -0.12 0.00 -0.14 -0.22 0.01 0.01 0.02 0.00 34 35 36 A A A Frequencies -- 1428.7495 1502.0943 1508.6258 Red. masses -- 1.4288 1.0929 1.0941 Frc consts -- 1.7185 1.4529 1.4672 IR Inten -- 37.8536 3.1615 6.1149 Raman Activ -- 7.8492 23.0639 10.4474 Depolar (P) -- 0.4978 0.7481 0.7132 Depolar (U) -- 0.6647 0.8559 0.8326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.08 0.05 0.01 0.00 0.06 -0.04 0.01 0.04 -0.02 3 1 -0.25 -0.03 -0.15 -0.09 -0.19 0.53 -0.07 -0.11 0.30 4 1 -0.09 0.06 -0.03 0.17 -0.53 -0.04 0.06 -0.32 -0.03 5 6 0.02 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.05 0.10 -0.02 0.11 0.07 0.01 0.02 -0.01 0.00 7 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.01 0.02 8 1 -0.19 0.16 -0.04 -0.01 0.05 0.12 -0.02 0.01 -0.01 9 1 -0.04 -0.01 0.00 0.07 0.04 0.02 0.30 -0.09 0.10 10 1 -0.02 0.04 0.03 0.03 0.01 -0.05 0.16 -0.03 -0.28 11 6 0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 -0.07 -0.01 -0.04 0.02 0.04 -0.10 -0.02 -0.02 0.05 13 1 -0.05 0.03 -0.02 -0.05 0.09 0.00 0.05 -0.04 0.01 14 6 0.04 -0.01 0.00 0.02 0.03 0.03 -0.02 -0.05 -0.04 15 1 -0.01 -0.08 0.00 -0.26 -0.26 -0.01 0.33 0.39 0.00 16 1 -0.22 0.26 -0.06 -0.01 -0.09 -0.38 -0.01 0.16 0.51 17 7 -0.04 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.03 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.44 0.67 -0.03 0.01 0.01 0.00 0.03 0.05 0.00 37 38 39 A A A Frequencies -- 1516.7583 1519.6408 1533.1276 Red. masses -- 1.0963 1.0811 1.0986 Frc consts -- 1.4859 1.4709 1.5214 IR Inten -- 3.4126 8.5345 0.2319 Raman Activ -- 9.9865 11.4586 2.9178 Depolar (P) -- 0.7498 0.7252 0.3267 Depolar (U) -- 0.8570 0.8407 0.4924 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 3 1 0.01 0.02 -0.08 0.03 0.06 -0.18 0.01 0.04 -0.15 4 1 -0.01 0.08 0.01 -0.07 0.18 0.01 -0.03 0.15 0.01 5 6 -0.03 -0.04 -0.05 0.00 0.01 0.02 -0.02 -0.03 -0.03 6 1 0.38 0.39 0.04 -0.11 -0.16 0.00 0.25 0.30 0.02 7 6 0.01 0.00 0.00 -0.05 0.01 0.02 -0.04 0.01 0.01 8 1 0.00 0.10 0.53 -0.01 -0.04 -0.19 -0.02 0.08 0.38 9 1 -0.07 0.03 -0.03 0.46 -0.12 0.17 0.32 -0.09 0.11 10 1 -0.05 -0.02 0.07 0.26 -0.04 -0.44 0.16 -0.02 -0.30 11 6 0.01 -0.04 0.03 0.00 -0.03 0.03 0.00 0.05 -0.03 12 1 0.04 0.11 -0.39 0.03 0.11 -0.35 -0.07 -0.12 0.40 13 1 -0.13 0.39 0.01 -0.09 0.36 0.02 0.11 -0.41 -0.02 14 6 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.01 0.02 0.01 15 1 0.09 0.11 0.00 -0.13 -0.11 -0.01 -0.10 -0.12 0.00 16 1 0.00 0.02 0.14 0.00 -0.05 -0.16 0.00 -0.03 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 40 41 42 A A A Frequencies -- 1742.3818 3011.6853 3020.1595 Red. masses -- 7.2909 1.0710 1.0713 Frc consts -- 13.0413 5.7233 5.7572 IR Inten -- 6.8420 11.9910 10.6905 Raman Activ -- 21.0009 44.5250 62.5045 Depolar (P) -- 0.2000 0.2353 0.2450 Depolar (U) -- 0.3334 0.3809 0.3936 Atom AN X Y Z X Y Z X Y Z 1 6 0.51 -0.20 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.01 0.02 0.01 0.02 -0.07 0.00 0.01 -0.02 3 1 0.23 0.13 -0.02 0.08 -0.17 -0.07 0.02 -0.05 -0.02 4 1 -0.15 -0.11 -0.04 -0.22 -0.07 0.88 -0.06 -0.02 0.25 5 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.04 0.01 0.01 0.03 -0.01 -0.15 0.00 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 8 1 -0.02 0.00 0.01 0.02 0.02 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.02 0.00 -0.06 0.10 0.00 -0.35 10 1 0.01 0.01 -0.01 0.02 0.00 0.02 0.12 -0.04 0.09 11 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 12 1 0.01 0.01 0.03 0.00 0.01 0.00 -0.01 0.01 0.01 13 1 0.04 -0.03 0.01 -0.01 0.00 0.07 0.03 0.01 -0.14 14 6 -0.05 0.04 0.02 0.00 0.00 0.02 0.00 -0.01 -0.06 15 1 -0.07 0.13 -0.01 0.06 -0.02 -0.30 -0.17 0.07 0.83 16 1 0.13 -0.17 -0.02 -0.04 -0.03 0.02 0.11 0.09 -0.05 17 7 -0.40 0.12 0.13 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.28 0.45 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3021.9836 3036.7497 3039.2682 Red. masses -- 1.0698 1.0618 1.0622 Frc consts -- 5.7560 5.7694 5.7809 IR Inten -- 31.3557 26.7536 33.3977 Raman Activ -- 214.1028 37.2931 56.1816 Depolar (P) -- 0.1799 0.4394 0.2310 Depolar (U) -- 0.3049 0.6105 0.3752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 3 1 0.01 -0.02 -0.01 0.03 -0.09 -0.03 0.01 -0.03 -0.01 4 1 -0.04 -0.01 0.15 -0.03 -0.01 0.11 -0.01 0.00 0.04 5 6 -0.01 0.00 0.02 -0.02 -0.03 -0.06 -0.01 -0.01 -0.01 6 1 0.04 -0.01 -0.19 -0.16 0.02 0.77 -0.04 0.01 0.18 7 6 0.04 -0.01 -0.05 0.01 0.00 0.00 0.02 -0.01 0.01 8 1 0.04 0.03 -0.01 0.35 0.33 -0.11 0.11 0.11 -0.03 9 1 -0.23 0.01 0.80 -0.01 0.00 0.04 -0.01 0.00 0.04 10 1 -0.22 0.06 -0.17 -0.12 0.03 -0.08 -0.22 0.07 -0.15 11 6 -0.01 0.00 0.02 0.00 -0.01 0.02 0.00 0.04 -0.05 12 1 0.02 -0.05 -0.01 -0.05 0.12 0.04 0.17 -0.46 -0.16 13 1 0.05 0.01 -0.22 0.06 0.01 -0.25 -0.16 -0.02 0.73 14 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 15 1 -0.06 0.03 0.31 0.01 0.00 -0.05 -0.03 0.01 0.17 16 1 0.04 0.03 -0.01 -0.01 -0.01 0.01 0.05 0.05 -0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3074.5998 3080.0755 3084.8647 Red. masses -- 1.0929 1.1020 1.1042 Frc consts -- 6.0871 6.1597 6.1911 IR Inten -- 60.7623 40.4565 68.4345 Raman Activ -- 165.2291 83.9412 96.6277 Depolar (P) -- 0.2127 0.7388 0.4388 Depolar (U) -- 0.3508 0.8498 0.6100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 3 1 0.01 -0.02 -0.01 -0.02 0.04 0.01 0.02 -0.05 -0.02 4 1 0.01 0.00 -0.02 0.02 0.01 -0.08 -0.02 -0.01 0.07 5 6 -0.02 -0.02 0.00 -0.05 -0.04 0.04 0.03 0.03 -0.04 6 1 -0.01 0.00 0.03 0.07 -0.02 -0.37 -0.07 0.02 0.35 7 6 -0.05 0.02 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.03 8 1 0.21 0.20 -0.05 0.47 0.45 -0.12 -0.32 -0.31 0.08 9 1 -0.09 0.01 0.26 0.01 0.00 -0.03 -0.08 0.00 0.27 10 1 0.70 -0.19 0.46 -0.02 0.00 -0.01 0.18 -0.05 0.12 11 6 -0.01 0.02 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.05 12 1 0.10 -0.27 -0.08 -0.18 0.50 0.15 -0.19 0.51 0.15 13 1 -0.01 0.00 0.04 -0.06 -0.02 0.30 -0.09 -0.03 0.42 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 0.00 0.00 -0.02 -0.01 0.01 0.07 -0.02 0.01 0.10 16 1 0.00 0.01 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3111.3290 3147.1879 3764.0045 Red. masses -- 1.0927 1.0901 1.0676 Frc consts -- 6.2323 6.3614 8.9121 IR Inten -- 19.9257 7.1873 64.3908 Raman Activ -- 82.0508 58.5412 171.3621 Depolar (P) -- 0.3899 0.3491 0.3173 Depolar (U) -- 0.5611 0.5176 0.4818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.36 0.85 0.29 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.05 -0.03 0.20 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.01 0.00 -0.05 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.06 -0.05 0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.02 -0.02 -0.15 0.00 0.00 0.00 16 1 -0.01 -0.01 0.00 0.72 0.63 -0.22 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.02 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.82 0.47 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 113.08406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 474.624571206.738181536.80861 X 0.99999 0.00379 0.00153 Y -0.00379 0.99999 0.00199 Z -0.00152 -0.00200 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18249 0.07178 0.05636 Rotational constants (GHZ): 3.80246 1.49555 1.17434 Zero-point vibrational energy 442344.0 (Joules/Mol) 105.72276 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 116.67 255.83 380.87 439.80 474.43 (Kelvin) 558.18 579.43 629.32 702.73 818.91 949.55 1111.07 1146.29 1217.84 1261.23 1305.61 1361.22 1392.69 1448.93 1492.52 1561.82 1602.67 1640.20 1682.10 1811.84 1835.79 1852.96 1879.71 1962.95 1971.96 1986.83 2005.96 2014.42 2055.65 2161.18 2170.57 2182.27 2186.42 2205.83 2506.90 4333.14 4345.33 4347.96 4369.20 4372.82 4423.66 4431.54 4438.43 4476.50 4528.10 5415.56 Zero-point correction= 0.168480 (Hartree/Particle) Thermal correction to Energy= 0.176095 Thermal correction to Enthalpy= 0.177039 Thermal correction to Gibbs Free Energy= 0.136652 Sum of electronic and zero-point Energies= -365.019897 Sum of electronic and thermal Energies= -365.012282 Sum of electronic and thermal Enthalpies= -365.011338 Sum of electronic and thermal Free Energies= -365.051725 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.501 29.664 85.002 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.085 Rotational 0.889 2.981 28.267 Vibrational 108.724 23.703 16.651 Vibration 1 0.600 1.962 3.864 Vibration 2 0.628 1.870 2.351 Vibration 3 0.671 1.738 1.630 Vibration 4 0.696 1.663 1.386 Vibration 5 0.713 1.616 1.261 Vibration 6 0.756 1.496 1.008 Vibration 7 0.768 1.464 0.953 Vibration 8 0.798 1.389 0.835 Vibration 9 0.844 1.276 0.688 Vibration 10 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.139480D-62 -62.855489 -144.730113 Total V=0 0.436254D+15 14.639740 33.709247 Vib (Bot) 0.878649D-76 -76.056184 -175.125836 Vib (Bot) 1 0.253916D+01 0.404690 0.931832 Vib (Bot) 2 0.113042D+01 0.053239 0.122588 Vib (Bot) 3 0.732005D+00 -0.135486 -0.311967 Vib (Bot) 4 0.620143D+00 -0.207508 -0.477805 Vib (Bot) 5 0.566729D+00 -0.246624 -0.567873 Vib (Bot) 6 0.463440D+00 -0.334007 -0.769079 Vib (Bot) 7 0.441693D+00 -0.354879 -0.817139 Vib (Bot) 8 0.396040D+00 -0.402261 -0.926239 Vib (Bot) 9 0.339940D+00 -0.468597 -1.078986 Vib (Bot) 10 0.270621D+00 -0.567638 -1.307034 Vib (V=0) 0.274818D+02 1.439045 3.313523 Vib (V=0) 1 0.308792D+01 0.489666 1.127497 Vib (V=0) 2 0.173606D+01 0.239565 0.551619 Vib (V=0) 3 0.138647D+01 0.141911 0.326762 Vib (V=0) 4 0.129660D+01 0.112807 0.259748 Vib (V=0) 5 0.125577D+01 0.098909 0.227746 Vib (V=0) 6 0.118174D+01 0.072524 0.166992 Vib (V=0) 7 0.116715D+01 0.067128 0.154567 Vib (V=0) 8 0.113785D+01 0.056084 0.129137 Vib (V=0) 9 0.110462D+01 0.043211 0.099497 Vib (V=0) 10 0.106854D+01 0.028790 0.066292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.472669D+08 7.674557 17.671321 Rotational 0.335844D+06 5.526138 12.724403 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031609 -0.000026058 0.000046089 2 6 0.000000296 -0.000000652 -0.000019587 3 1 -0.000007549 -0.000010851 0.000004957 4 1 0.000006650 -0.000008089 0.000002890 5 6 -0.000024428 -0.000006536 0.000000016 6 1 -0.000000568 0.000000302 -0.000002446 7 6 0.000007418 -0.000006402 0.000006783 8 1 -0.000009040 -0.000010116 -0.000003356 9 1 -0.000003250 -0.000004334 -0.000008537 10 1 0.000000085 -0.000000245 -0.000006691 11 6 -0.000004622 -0.000006139 -0.000011613 12 1 0.000005671 0.000008289 -0.000003628 13 1 -0.000002546 0.000007694 -0.000007857 14 6 0.000009194 0.000024159 -0.000010846 15 1 -0.000010414 -0.000000456 -0.000004702 16 1 0.000003379 0.000012118 0.000011965 17 7 -0.000039296 0.000035201 -0.000207268 18 8 0.000071606 -0.000006831 0.000200364 19 1 -0.000034193 -0.000001054 0.000013464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207268 RMS 0.000041823 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000032( 1) -0.000026( 20) 0.000046( 39) 2 C 0.000000( 2) -0.000001( 21) -0.000020( 40) 3 H -0.000008( 3) -0.000011( 22) 0.000005( 41) 4 H 0.000007( 4) -0.000008( 23) 0.000003( 42) 5 C -0.000024( 5) -0.000007( 24) 0.000000( 43) 6 H -0.000001( 6) 0.000000( 25) -0.000002( 44) 7 C 0.000007( 7) -0.000006( 26) 0.000007( 45) 8 H -0.000009( 8) -0.000010( 27) -0.000003( 46) 9 H -0.000003( 9) -0.000004( 28) -0.000009( 47) 10 H 0.000000( 10) 0.000000( 29) -0.000007( 48) 11 C -0.000005( 11) -0.000006( 30) -0.000012( 49) 12 H 0.000006( 12) 0.000008( 31) -0.000004( 50) 13 H -0.000003( 13) 0.000008( 32) -0.000008( 51) 14 C 0.000009( 14) 0.000024( 33) -0.000011( 52) 15 H -0.000010( 15) 0.000000( 34) -0.000005( 53) 16 H 0.000003( 16) 0.000012( 35) 0.000012( 54) 17 N -0.000039( 17) 0.000035( 36) -0.000207( 55) 18 O 0.000072( 18) -0.000007( 37) 0.000200( 56) 19 H -0.000034( 19) -0.000001( 38) 0.000013( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000207268 RMS 0.000041823 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 --- 0.00088 0.00266 0.00586 0.00871 0.01201 Eigenvalues --- 0.01356 0.01695 0.01912 0.03822 0.04420 Eigenvalues --- 0.04599 0.04793 0.04926 0.04948 0.05133 Eigenvalues --- 0.06107 0.06477 0.06593 0.06884 0.07669 Eigenvalues --- 0.08500 0.08969 0.09496 0.10516 0.12075 Eigenvalues --- 0.14914 0.15844 0.16427 0.17087 0.19727 Eigenvalues --- 0.21726 0.24919 0.26247 0.34815 0.39021 Eigenvalues --- 0.48763 0.53557 0.54412 0.62118 0.65325 Eigenvalues --- 0.69862 0.74776 0.77152 0.77500 0.82896 Eigenvalues --- 0.84857 0.86072 0.89360 0.92368 1.04697 Eigenvalues --- 1.43008 Angle between quadratic step and forces= 78.86 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000039 0.000002 -0.000011 0.000000 -0.000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.02911 0.00003 0.00000 -0.00009 -0.00007 1.02904 Y1 0.94889 -0.00003 0.00000 0.00038 0.00031 0.94921 Z1 -0.37287 0.00005 0.00000 0.00013 0.00013 -0.37273 X2 1.00457 0.00000 0.00000 0.00001 0.00003 1.00460 Y2 0.94534 0.00000 0.00000 0.00042 0.00036 0.94569 Z2 2.48139 -0.00002 0.00000 0.00002 0.00002 2.48141 X3 2.94720 -0.00001 0.00000 0.00000 0.00002 2.94722 Y3 1.00943 -0.00001 0.00000 0.00011 0.00001 1.00944 Z3 3.18722 0.00000 0.00000 0.00004 0.00004 3.18726 X4 0.04688 0.00001 0.00000 0.00018 0.00023 0.04712 Y4 2.67213 -0.00001 0.00000 0.00039 0.00035 2.67249 Z4 3.13948 0.00000 0.00000 0.00025 0.00025 3.13973 X5 -0.43667 -0.00002 0.00000 0.00005 0.00002 -0.43665 Y5 -1.36875 -0.00001 0.00000 0.00026 0.00023 -1.36852 Z5 3.51172 0.00000 0.00000 -0.00007 -0.00007 3.51165 X6 0.64858 0.00000 0.00000 0.00049 0.00042 0.64900 Y6 -3.08754 0.00000 0.00000 0.00049 0.00044 -3.08710 Z6 3.08674 0.00000 0.00000 0.00013 0.00014 3.08688 X7 -3.07707 0.00001 0.00000 0.00026 0.00022 -3.07686 Y7 -1.57992 -0.00001 0.00000 -0.00046 -0.00043 -1.58035 Z7 2.32405 0.00001 0.00000 -0.00028 -0.00028 2.32376 X8 -0.57449 -0.00001 0.00000 -0.00028 -0.00031 -0.57480 Y8 -1.24285 -0.00001 0.00000 0.00024 0.00021 -1.24263 Z8 5.57637 0.00000 0.00000 -0.00010 -0.00010 5.57628 X9 -4.22447 0.00000 0.00000 -0.00040 -0.00041 -4.22488 Y9 0.05464 0.00000 0.00000 -0.00097 -0.00091 0.05373 Z9 2.90391 -0.00001 0.00000 -0.00019 -0.00019 2.90372 X10 -4.05005 0.00000 0.00000 0.00085 0.00077 -4.04928 Y10 -3.26596 0.00000 0.00000 -0.00090 -0.00084 -3.26681 Z10 3.03863 -0.00001 0.00000 -0.00053 -0.00052 3.03810 X11 -2.92589 0.00000 0.00000 0.00022 0.00018 -2.92570 Y11 -1.67091 -0.00001 0.00000 0.00008 0.00011 -1.67080 Z11 -0.57312 -0.00001 0.00000 -0.00033 -0.00033 -0.57345 X12 -4.82615 0.00001 0.00000 0.00021 0.00017 -4.82598 Y12 -1.75455 0.00001 0.00000 -0.00001 0.00006 -1.75449 Z12 -1.39723 0.00000 0.00000 -0.00026 -0.00026 -1.39749 X13 -1.94884 0.00000 0.00000 0.00055 0.00047 -1.94837 Y13 -3.40902 0.00001 0.00000 0.00046 0.00047 -3.40856 Z13 -1.15232 -0.00001 0.00000 -0.00085 -0.00085 -1.15316 X14 -1.49434 0.00001 0.00000 -0.00025 -0.00024 -1.49459 Y14 0.62562 0.00002 0.00000 0.00071 0.00070 0.62632 Z14 -1.66581 -0.00001 0.00000 0.00032 0.00032 -1.66549 X15 -2.61908 -0.00001 0.00000 -0.00060 -0.00055 -2.61963 Y15 2.34296 0.00000 0.00000 0.00033 0.00035 2.34330 Z15 -1.32768 0.00000 0.00000 0.00113 0.00113 -1.32654 X16 -1.24332 0.00000 0.00000 -0.00052 -0.00052 -1.24383 Y16 0.44771 0.00001 0.00000 0.00159 0.00158 0.44929 Z16 -3.70488 0.00001 0.00000 0.00024 0.00024 -3.70464 X17 3.19065 -0.00004 0.00000 -0.00026 -0.00024 3.19041 Y17 1.17547 0.00004 0.00000 -0.00002 -0.00013 1.17534 Z17 -1.44081 -0.00021 0.00000 -0.00032 -0.00032 -1.44113 X18 3.01661 0.00007 0.00000 -0.00003 0.00000 3.01661 Y18 1.16144 -0.00001 0.00000 -0.00136 -0.00147 1.15997 Z18 -4.11302 0.00020 0.00000 0.00048 0.00049 -4.11253 X19 4.77803 -0.00003 0.00000 -0.00021 -0.00019 4.77784 Y19 1.31162 0.00000 0.00000 -0.00126 -0.00140 1.31022 Z19 -4.59254 0.00001 0.00000 0.00016 0.00016 -4.59238 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.209633D-07 Optimization completed. -- Stationary point found. 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LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 1 hours 27 minutes 52.0 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 13:01:09 2010.