Entering Gaussian System, Link 0=g03 Input=a0024.gjf Output=a0024.log Initial command: l1.exe .\gxx.inp a0024.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1500. 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 14-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; ---------------------------------- Aspartic acid (Aminosuccinic acid) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.36404 0.47628 -1.71319 C 0.373 0.57428 -0.25718 C 1.80729 0.58767 0.2573 O 2.24882 1.33808 1.09597 H -0.05059 1.54425 0.01639 H -0.60218 0.51929 -2.02971 H 0.75508 -0.41627 -2.00861 O 2.54759 -0.4016 -0.30567 H 3.44156 -0.32538 0.07804 C -0.40466 -0.52682 0.50823 H -0.28234 -0.41778 1.59366 H -0.01207 -1.52036 0.25458 C -1.88672 -0.51038 0.20063 O -2.43763 0.17949 -0.6319 O -2.56262 -1.38436 0.98114 H -3.50052 -1.31913 0.71778 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 7 0 0.364044 0.476279 -1.713194 2 6 0 0.373003 0.574282 -0.257178 3 6 0 1.807285 0.587673 0.257298 4 8 0 2.248822 1.338085 1.095972 5 1 0 -0.050591 1.544246 0.016387 6 1 0 -0.602184 0.519286 -2.029715 7 1 0 0.755082 -0.416267 -2.008606 8 8 0 2.547594 -0.401602 -0.305667 9 1 0 3.441560 -0.325382 0.078043 10 6 0 -0.404660 -0.526817 0.508231 11 1 0 -0.282342 -0.417784 1.593660 12 1 0 -0.012071 -1.520359 0.254581 13 6 0 -1.886717 -0.510384 0.200626 14 8 0 -2.437632 0.179487 -0.631897 15 8 0 -2.562624 -1.384356 0.981139 16 1 0 -3.500516 -1.319130 0.717776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459338 0.000000 3 C 2.445034 1.523822 0.000000 4 O 3.490918 2.435797 1.208903 0.000000 5 H 2.074591 1.093206 2.103515 2.548589 0.000000 6 H 1.017660 2.023833 3.322747 4.309128 2.354003 7 H 1.018242 2.048090 2.692461 3.866188 2.931436 8 O 2.742207 2.384019 1.357811 2.253967 3.261995 9 H 3.649971 3.215246 1.880599 2.286028 3.961619 10 C 2.555746 1.550170 2.489529 3.296098 2.157910 11 H 3.486036 2.199835 2.676444 3.120506 2.528055 12 H 2.828456 2.190365 2.784576 3.740358 3.074089 13 C 3.114825 2.548022 3.854165 4.617484 2.761667 14 O 3.017727 2.862856 4.356215 5.127449 2.825032 15 O 4.391672 3.739999 4.848603 5.529456 3.977156 16 H 4.905908 4.420372 5.658683 6.344975 4.537935 6 7 8 9 10 6 H 0.000000 7 H 1.648598 0.000000 8 O 3.706950 2.472512 0.000000 9 H 4.637669 3.402870 0.975816 0.000000 10 C 2.752184 2.773390 3.064949 3.875441 0.000000 11 H 3.756228 3.748676 3.408261 4.021577 1.097728 12 H 3.118716 2.632405 2.849102 3.658784 1.097994 13 C 2.772123 3.445092 4.464446 5.332896 1.513732 14 O 2.332001 3.527559 5.029570 5.943383 2.435515 15 O 4.066008 4.569786 5.360597 6.163378 2.369773 16 H 4.396454 5.134046 6.202332 7.041960 3.202498 11 12 13 14 15 11 H 0.000000 12 H 1.755521 0.000000 13 C 2.126767 2.130084 0.000000 14 O 3.155173 3.091709 1.213476 0.000000 15 O 2.551300 2.655504 1.352730 2.250136 0.000000 16 H 3.454886 3.524811 1.877728 2.279735 0.976348 16 16 H 0.000000 Stoichiometry C4H7NO4 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 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 7 0 -0.512323 1.734715 0.150646 2 6 0 -0.511648 0.370830 -0.368473 3 6 0 -1.890539 -0.254714 -0.197044 4 8 0 -2.487266 -0.887621 -1.036563 5 1 0 -0.340004 0.422420 -1.446888 6 1 0 0.404175 2.142006 -0.021913 7 1 0 -0.672501 1.728838 1.156194 8 8 0 -2.370477 -0.065805 1.058991 9 1 0 -3.245555 -0.496865 1.084340 10 6 0 0.536178 -0.594229 0.242878 11 1 0 0.415740 -1.612008 -0.150347 12 1 0 0.400938 -0.668469 1.329980 13 6 0 1.958604 -0.153288 -0.028520 14 8 0 2.298171 0.888305 -0.550347 15 8 0 2.851082 -1.078843 0.391848 16 1 0 3.735809 -0.718811 0.189631 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2267197 0.8709133 0.7984784 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -0.968150101226 3.278135651782 0.284680620282 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 N1 Shell 2 SP 3 bf 2 - 5 -0.968150101226 3.278135651782 0.284680620282 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 N1 Shell 3 SP 1 bf 6 - 9 -0.968150101226 3.278135651782 0.284680620282 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -0.968150101226 3.278135651782 0.284680620282 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.966874906628 0.700766841115 -0.696313784698 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 -0.966874906628 0.700766841115 -0.696313784698 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 -0.966874906628 0.700766841115 -0.696313784698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.966874906628 0.700766841115 -0.696313784698 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.572600441126 -0.481339277316 -0.372359318391 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.572600441126 -0.481339277316 -0.372359318391 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.572600441126 -0.481339277316 -0.372359318391 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.572600441126 -0.481339277316 -0.372359318391 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -4.700251612465 -1.677359947813 -1.958820339463 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 O4 Shell 14 SP 3 bf 47 - 50 -4.700251612465 -1.677359947813 -1.958820339463 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 O4 Shell 15 SP 1 bf 51 - 54 -4.700251612465 -1.677359947813 -1.958820339463 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -4.700251612465 -1.677359947813 -1.958820339463 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.642514760347 0.798257258075 -2.734221199770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.642514760347 0.798257258075 -2.734221199770 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.763780974480 4.047803981661 -0.041409780926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.763780974480 4.047803981661 -0.041409780926 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.270842807847 3.267031262939 2.184889650687 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.270842807847 3.267031262939 2.184889650687 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 -4.479551829655 -0.124354351642 2.001203081596 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 O8 Shell 24 SP 3 bf 68 - 71 -4.479551829655 -0.124354351642 2.001203081596 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 O8 Shell 25 SP 1 bf 72 - 75 -4.479551829655 -0.124354351642 2.001203081596 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 -4.479551829655 -0.124354351642 2.001203081596 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -6.133209980641 -0.938939664867 2.049106573583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -6.133209980641 -0.938939664867 2.049106573583 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.013228930480 -1.122929497641 0.458973527493 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 C10 Shell 30 SP 3 bf 85 - 88 1.013228930480 -1.122929497641 0.458973527493 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 C10 Shell 31 SP 1 bf 89 - 92 1.013228930480 -1.122929497641 0.458973527493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.013228930480 -1.122929497641 0.458973527493 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.785635101145 -3.046253469448 -0.284114947494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.785635101145 -3.046253469448 -0.284114947494 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.757663673039 -1.263223145252 2.513297210679 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.757663673039 -1.263223145252 2.513297210679 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.701226066307 -0.289671711299 -0.053894866253 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.701226066307 -0.289671711299 -0.053894866253 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.701226066307 -0.289671711299 -0.053894866253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.701226066307 -0.289671711299 -0.053894866253 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 41 S 6 bf 118 - 118 4.342914540597 1.678654083036 -1.040004263754 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 O14 Shell 42 SP 3 bf 119 - 122 4.342914540597 1.678654083036 -1.040004263754 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 O14 Shell 43 SP 1 bf 123 - 126 4.342914540597 1.678654083036 -1.040004263754 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 44 D 1 bf 127 - 132 4.342914540597 1.678654083036 -1.040004263754 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 45 S 6 bf 133 - 133 5.387764535753 -2.038718181854 0.740484620972 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 O15 Shell 46 SP 3 bf 134 - 137 5.387764535753 -2.038718181854 0.740484620972 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 O15 Shell 47 SP 1 bf 138 - 141 5.387764535753 -2.038718181854 0.740484620972 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 48 D 1 bf 142 - 147 5.387764535753 -2.038718181854 0.740484620972 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 7.059655540707 -1.358356728557 0.358350007559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 7.059655540707 -1.358356728557 0.358350007559 0.1612777588D+00 0.1000000000D+01 There are 149 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.0041477323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -512.301646764 A.U. after 14 cycles Convg = 0.5808D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 149 NOA= 35 NOB= 35 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 39 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 282 with in-core refinement. Isotropic polarizability for W= 0.000000 57.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21122 -19.20424 -19.15741 -19.14530 -14.31750 Alpha occ. eigenvalues -- -10.33909 -10.32496 -10.23885 -10.21820 -1.12124 Alpha occ. eigenvalues -- -1.11150 -1.03107 -1.02107 -0.89722 -0.78419 Alpha occ. eigenvalues -- -0.70567 -0.62814 -0.59685 -0.52340 -0.50446 Alpha occ. eigenvalues -- -0.49283 -0.48472 -0.47915 -0.46335 -0.45318 Alpha occ. eigenvalues -- -0.42341 -0.41380 -0.40411 -0.38907 -0.37455 Alpha occ. eigenvalues -- -0.33449 -0.32465 -0.29460 -0.28261 -0.24069 Alpha virt. eigenvalues -- -0.00785 0.00410 0.06183 0.06690 0.10310 Alpha virt. eigenvalues -- 0.12733 0.13148 0.15931 0.17757 0.19738 Alpha virt. eigenvalues -- 0.21232 0.23351 0.26219 0.29329 0.31741 Alpha virt. eigenvalues -- 0.35791 0.39263 0.51160 0.52712 0.54422 Alpha virt. eigenvalues -- 0.55388 0.57798 0.61573 0.62576 0.64741 Alpha virt. eigenvalues -- 0.65454 0.66346 0.70008 0.73648 0.75640 Alpha virt. eigenvalues -- 0.75991 0.78112 0.79056 0.81013 0.81737 Alpha virt. eigenvalues -- 0.86540 0.86965 0.89808 0.91435 0.91681 Alpha virt. eigenvalues -- 0.92067 0.94344 0.95376 0.95763 0.97185 Alpha virt. eigenvalues -- 0.99860 1.01332 1.05901 1.06968 1.08365 Alpha virt. eigenvalues -- 1.17543 1.18765 1.21914 1.25502 1.37250 Alpha virt. eigenvalues -- 1.37971 1.38883 1.42803 1.45350 1.50477 Alpha virt. eigenvalues -- 1.55200 1.59184 1.63250 1.65007 1.69308 Alpha virt. eigenvalues -- 1.71907 1.73941 1.74429 1.76977 1.78848 Alpha virt. eigenvalues -- 1.80165 1.81818 1.83306 1.86370 1.88508 Alpha virt. eigenvalues -- 1.91147 1.92708 1.95739 1.97205 2.04655 Alpha virt. eigenvalues -- 2.06052 2.06868 2.11488 2.14526 2.21187 Alpha virt. eigenvalues -- 2.32893 2.33441 2.36585 2.41509 2.42975 Alpha virt. eigenvalues -- 2.45280 2.48871 2.51734 2.58520 2.62762 Alpha virt. eigenvalues -- 2.66304 2.68859 2.72436 2.76487 2.82265 Alpha virt. eigenvalues -- 2.87351 2.96313 2.98776 3.07424 3.10761 Alpha virt. eigenvalues -- 3.77966 3.82111 3.85267 4.06873 4.12429 Alpha virt. eigenvalues -- 4.20160 4.37296 4.44737 4.65956 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21122 -19.20424 -19.15741 -19.14530 -14.31750 1 1 N 1S 0.00000 0.00001 -0.00003 0.00000 0.99270 2 2S -0.00001 0.00002 -0.00012 0.00003 0.03472 3 2PX 0.00001 -0.00004 -0.00002 -0.00004 0.00083 4 2PY -0.00002 -0.00004 -0.00004 -0.00004 -0.00067 5 2PZ 0.00001 -0.00001 -0.00001 0.00001 0.00054 6 3S 0.00017 -0.00013 0.00086 0.00034 0.00358 7 3PX 0.00012 0.00001 0.00031 0.00040 -0.00032 8 3PY -0.00003 0.00029 0.00001 -0.00002 0.00038 9 3PZ -0.00009 0.00019 0.00004 -0.00001 -0.00020 10 4XX 0.00000 0.00006 -0.00003 0.00000 -0.00819 11 4YY 0.00001 -0.00002 -0.00006 0.00002 -0.00829 12 4ZZ 0.00001 0.00000 -0.00006 -0.00001 -0.00819 13 4XY -0.00002 0.00002 0.00000 -0.00007 0.00002 14 4XZ -0.00002 0.00002 -0.00002 0.00001 0.00000 15 4YZ 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 16 2 C 1S 0.00003 0.00002 0.00002 0.00003 -0.00002 17 2S 0.00013 0.00015 0.00006 0.00015 0.00003 18 2PX 0.00006 -0.00007 0.00002 0.00003 -0.00001 19 2PY 0.00001 -0.00002 0.00003 0.00001 0.00026 20 2PZ 0.00001 0.00005 0.00002 0.00007 0.00006 21 3S -0.00058 0.00004 -0.00078 -0.00160 0.00066 22 3PX -0.00084 0.00014 -0.00047 0.00002 0.00000 23 3PY -0.00006 0.00059 0.00003 0.00001 -0.00029 24 3PZ -0.00007 0.00023 -0.00046 -0.00136 0.00036 25 4XX 0.00002 -0.00003 0.00011 0.00002 -0.00002 26 4YY 0.00004 0.00006 0.00003 0.00003 0.00006 27 4ZZ 0.00005 0.00000 0.00004 0.00003 -0.00006 28 4XY 0.00003 -0.00004 0.00003 0.00001 -0.00001 29 4XZ -0.00002 0.00001 -0.00003 0.00001 0.00000 30 4YZ 0.00000 0.00001 0.00002 0.00002 0.00003 31 3 C 1S 0.00001 0.00001 0.00002 -0.00002 0.00001 32 2S 0.00003 0.00037 0.00007 0.00036 0.00009 33 2PX 0.00000 -0.00010 0.00004 0.00003 -0.00002 34 2PY 0.00000 0.00004 0.00000 0.00003 0.00002 35 2PZ 0.00000 0.00030 0.00001 0.00009 0.00002 36 3S -0.00050 -0.00146 -0.00056 -0.00308 -0.00041 37 3PX -0.00019 0.00027 -0.00022 0.00238 -0.00017 38 3PY -0.00012 -0.00071 0.00009 0.00251 -0.00022 39 3PZ 0.00017 -0.00228 0.00022 0.00350 -0.00009 40 4XX 0.00000 0.00004 0.00001 -0.00029 -0.00003 41 4YY 0.00000 0.00002 0.00004 -0.00035 -0.00003 42 4ZZ 0.00000 0.00011 0.00003 -0.00050 0.00000 43 4XY -0.00002 0.00001 -0.00001 -0.00029 -0.00004 44 4XZ 0.00000 0.00001 0.00000 -0.00039 -0.00002 45 4YZ 0.00000 0.00005 0.00000 -0.00038 -0.00002 46 4 O 1S 0.00000 -0.00004 -0.00001 0.99268 0.00000 47 2S -0.00002 0.00021 -0.00006 0.02540 0.00000 48 2PX 0.00000 0.00004 -0.00001 0.00056 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00061 -0.00001 50 2PZ 0.00000 -0.00005 0.00000 0.00086 0.00001 51 3S 0.00016 -0.00125 0.00035 0.01593 -0.00002 52 3PX 0.00006 -0.00043 0.00012 0.00108 0.00002 53 3PY 0.00005 -0.00024 0.00003 0.00115 0.00006 54 3PZ 0.00000 -0.00001 0.00005 0.00149 0.00000 55 4XX -0.00001 0.00009 -0.00002 -0.00820 -0.00001 56 4YY -0.00001 0.00010 -0.00004 -0.00818 0.00000 57 4ZZ -0.00002 0.00004 -0.00004 -0.00804 0.00001 58 4XY 0.00000 -0.00004 0.00000 0.00020 0.00001 59 4XZ 0.00001 -0.00002 0.00001 0.00026 0.00001 60 4YZ 0.00001 -0.00005 0.00000 0.00028 0.00001 61 5 H 1S 0.00006 0.00004 0.00003 -0.00002 0.00000 62 2S 0.00005 -0.00013 -0.00007 -0.00039 0.00001 63 6 H 1S -0.00001 -0.00005 0.00001 -0.00006 0.00030 64 2S -0.00009 -0.00003 -0.00060 -0.00019 -0.00042 65 7 H 1S 0.00001 0.00012 -0.00007 0.00003 0.00028 66 2S 0.00004 -0.00047 -0.00001 0.00002 -0.00037 67 8 O 1S 0.00000 0.99271 0.00001 0.00011 0.00000 68 2S 0.00001 0.02584 0.00000 0.00017 0.00001 69 2PX 0.00000 -0.00054 0.00000 0.00006 0.00001 70 2PY -0.00001 -0.00050 0.00000 0.00003 0.00001 71 2PZ 0.00000 -0.00062 0.00000 0.00000 -0.00001 72 3S -0.00005 0.01285 -0.00003 -0.00113 0.00005 73 3PX 0.00000 0.00058 0.00004 -0.00060 -0.00003 74 3PY 0.00003 0.00007 0.00001 -0.00027 -0.00002 75 3PZ 0.00001 -0.00074 0.00000 0.00015 0.00000 76 4XX 0.00001 -0.00818 0.00001 0.00009 0.00001 77 4YY 0.00000 -0.00817 0.00001 0.00007 0.00001 78 4ZZ 0.00000 -0.00816 0.00000 0.00005 0.00001 79 4XY 0.00000 -0.00002 0.00001 0.00001 -0.00001 80 4XZ 0.00000 -0.00004 -0.00001 -0.00001 0.00001 81 4YZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 82 9 H 1S 0.00000 0.00045 0.00000 -0.00004 -0.00001 83 2S -0.00002 -0.00102 -0.00001 -0.00006 -0.00003 84 10 C 1S 0.00000 -0.00002 0.00000 -0.00002 0.00000 85 2S 0.00006 -0.00012 0.00001 -0.00010 0.00007 86 2PX 0.00005 -0.00004 0.00005 -0.00003 0.00001 87 2PY -0.00003 0.00000 0.00000 0.00000 -0.00005 88 2PZ 0.00003 0.00000 0.00000 -0.00001 0.00000 89 3S 0.00086 0.00080 -0.00060 0.00107 -0.00037 90 3PX 0.00000 0.00003 -0.00126 0.00007 0.00026 91 3PY 0.00012 -0.00005 0.00070 0.00057 -0.00013 92 3PZ -0.00021 -0.00007 -0.00021 0.00002 0.00005 93 4XX -0.00005 0.00003 -0.00002 -0.00001 -0.00002 94 4YY -0.00002 -0.00005 0.00002 0.00002 -0.00005 95 4ZZ 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 96 4XY -0.00003 0.00001 -0.00002 -0.00001 0.00002 97 4XZ 0.00002 -0.00001 0.00001 0.00001 0.00000 98 4YZ 0.00001 0.00001 -0.00003 0.00000 0.00000 99 11 H 1S 0.00005 -0.00004 0.00003 -0.00003 0.00002 100 2S -0.00010 -0.00012 0.00010 0.00027 0.00002 101 12 H 1S 0.00004 0.00004 0.00001 -0.00002 0.00000 102 2S 0.00005 -0.00019 0.00000 -0.00017 0.00004 103 13 C 1S 0.00001 0.00001 -0.00002 0.00001 0.00000 104 2S 0.00041 0.00004 0.00039 0.00005 0.00002 105 2PX 0.00024 0.00002 0.00001 0.00000 0.00001 106 2PY -0.00023 0.00001 -0.00006 -0.00001 0.00001 107 2PZ 0.00010 -0.00001 0.00002 -0.00002 -0.00001 108 3S -0.00195 -0.00012 -0.00271 -0.00052 0.00006 109 3PX -0.00090 0.00024 -0.00155 0.00036 -0.00001 110 3PY 0.00228 0.00012 -0.00355 0.00004 0.00027 111 3PZ -0.00106 -0.00003 0.00178 -0.00003 -0.00013 112 4XX -0.00002 -0.00002 -0.00012 0.00000 0.00000 113 4YY 0.00008 0.00000 -0.00071 0.00002 0.00001 114 4ZZ 0.00001 0.00001 -0.00024 0.00001 0.00001 115 4XY 0.00003 -0.00001 -0.00023 0.00001 0.00001 116 4XZ -0.00002 0.00000 0.00011 0.00001 0.00000 117 4YZ -0.00005 0.00000 0.00036 0.00001 -0.00001 118 14 O 1S -0.00004 0.00000 0.99269 -0.00001 0.00001 119 2S 0.00022 0.00004 0.02547 -0.00001 0.00005 120 2PX -0.00004 0.00000 -0.00029 0.00001 0.00000 121 2PY 0.00002 0.00000 -0.00102 0.00000 -0.00001 122 2PZ -0.00001 0.00001 0.00050 0.00000 0.00000 123 3S -0.00137 -0.00022 0.01528 0.00006 -0.00033 124 3PX 0.00041 -0.00001 -0.00057 -0.00008 0.00004 125 3PY 0.00025 0.00005 -0.00161 0.00001 0.00012 126 3PZ -0.00015 -0.00004 0.00086 0.00000 -0.00004 127 4XX 0.00010 0.00003 -0.00827 0.00000 0.00003 128 4YY 0.00002 0.00002 -0.00789 -0.00001 0.00002 129 4ZZ 0.00010 0.00003 -0.00823 -0.00001 0.00003 130 4XY -0.00001 0.00000 0.00015 0.00001 -0.00002 131 4XZ 0.00001 0.00000 -0.00009 -0.00001 0.00000 132 4YZ 0.00006 0.00001 -0.00026 0.00001 0.00001 133 15 O 1S 0.99271 0.00000 0.00009 0.00000 0.00000 134 2S 0.02579 0.00001 0.00007 -0.00001 -0.00002 135 2PX 0.00033 0.00000 -0.00005 0.00000 0.00000 136 2PY 0.00082 0.00000 -0.00003 0.00000 0.00000 137 2PZ -0.00040 0.00000 0.00002 0.00000 0.00000 138 3S 0.01315 -0.00004 -0.00048 0.00002 0.00016 139 3PX -0.00091 0.00000 0.00047 -0.00005 -0.00004 140 3PY 0.00051 -0.00004 0.00025 -0.00003 0.00002 141 3PZ -0.00022 0.00002 -0.00013 0.00001 -0.00001 142 4XX -0.00815 0.00001 0.00006 0.00001 -0.00001 143 4YY -0.00820 0.00000 -0.00001 -0.00001 -0.00001 144 4ZZ -0.00818 0.00001 0.00000 0.00000 -0.00001 145 4XY -0.00006 0.00000 -0.00001 -0.00001 0.00000 146 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 148 16 H 1S 0.00042 0.00001 -0.00005 0.00001 0.00000 149 2S -0.00102 -0.00003 -0.00004 -0.00002 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.33909 -10.32496 -10.23885 -10.21820 -1.12124 1 1 N 1S 0.00000 -0.00006 -0.00018 -0.00007 -0.00226 2 2S 0.00002 -0.00025 -0.00042 -0.00025 0.00423 3 2PX -0.00005 0.00015 -0.00002 -0.00004 0.00152 4 2PY 0.00000 0.00012 0.00012 0.00010 -0.00183 5 2PZ -0.00001 -0.00002 0.00008 -0.00001 0.00001 6 3S -0.00007 0.00051 0.00535 0.00109 0.00605 7 3PX 0.00001 -0.00079 0.00003 0.00011 0.00215 8 3PY 0.00007 -0.00057 -0.00215 -0.00029 -0.00153 9 3PZ 0.00005 0.00034 -0.00053 -0.00009 -0.00127 10 4XX 0.00000 -0.00013 -0.00023 -0.00017 0.00019 11 4YY -0.00001 -0.00007 -0.00048 -0.00012 0.00013 12 4ZZ -0.00001 -0.00016 -0.00023 -0.00015 -0.00008 13 4XY 0.00003 0.00010 0.00004 -0.00004 -0.00039 14 4XZ 0.00001 -0.00004 -0.00003 0.00006 -0.00024 15 4YZ 0.00000 0.00003 -0.00022 0.00003 0.00014 16 2 C 1S -0.00002 0.00119 0.99325 -0.00470 -0.00404 17 2S -0.00002 -0.00011 0.05068 -0.00049 0.00892 18 2PX -0.00010 0.00009 -0.00021 0.00007 0.00426 19 2PY 0.00000 -0.00003 -0.00002 0.00006 -0.00111 20 2PZ -0.00001 -0.00003 0.00037 -0.00008 0.00137 21 3S -0.00089 0.00442 -0.02600 0.00472 0.00038 22 3PX 0.00096 -0.00229 0.00113 0.00171 -0.00883 23 3PY 0.00030 -0.00050 0.00121 -0.00209 -0.00277 24 3PZ -0.00001 0.00032 -0.00209 0.00092 -0.00020 25 4XX -0.00006 -0.00031 -0.00869 -0.00021 0.00111 26 4YY 0.00001 -0.00024 -0.00862 -0.00026 0.00042 27 4ZZ -0.00001 -0.00013 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0.28506 37 3PX 0.16574 38 3PY 0.19613 39 3PZ 0.04064 40 4XX 0.00378 41 4YY -0.01469 42 4ZZ 0.01933 43 4XY 0.01494 44 4XZ 0.02835 45 4YZ 0.02288 46 4 O 1S 1.99246 47 2S 0.90494 48 2PX 1.00800 49 2PY 0.87415 50 2PZ 0.99418 51 3S 1.03375 52 3PX 0.58319 53 3PY 0.52812 54 3PZ 0.54497 55 4XX -0.01011 56 4YY -0.00649 57 4ZZ -0.00689 58 4XY 0.00399 59 4XZ 0.00689 60 4YZ 0.00694 61 5 H 1S 0.53094 62 2S 0.28619 63 6 H 1S 0.50233 64 2S 0.16960 65 7 H 1S 0.50939 66 2S 0.18533 67 8 O 1S 1.99238 68 2S 0.90561 69 2PX 0.91694 70 2PY 1.05654 71 2PZ 0.95685 72 3S 0.96885 73 3PX 0.52873 74 3PY 0.68490 75 3PZ 0.53463 76 4XX 0.01856 77 4YY -0.00808 78 4ZZ 0.00278 79 4XY 0.00584 80 4XZ 0.00350 81 4YZ 0.00474 82 9 H 1S 0.46244 83 2S 0.12464 84 10 C 1S 1.99217 85 2S 0.68131 86 2PX 0.68170 87 2PY 0.72316 88 2PZ 0.72327 89 3S 0.61807 90 3PX 0.25471 91 3PY 0.32367 92 3PZ 0.35728 93 4XX -0.00137 94 4YY 0.00425 95 4ZZ 0.00783 96 4XY 0.00596 97 4XZ 0.00374 98 4YZ 0.00453 99 11 H 1S 0.52009 100 2S 0.28651 101 12 H 1S 0.51966 102 2S 0.29090 103 13 C 1S 1.99207 104 2S 0.73532 105 2PX 0.71784 106 2PY 0.66642 107 2PZ 0.53310 108 3S 0.28425 109 3PX 0.14692 110 3PY 0.04445 111 3PZ 0.21670 112 4XX 0.00146 113 4YY 0.01157 114 4ZZ -0.01809 115 4XY 0.04232 116 4XZ 0.01660 117 4YZ 0.02092 118 14 O 1S 1.99248 119 2S 0.90344 120 2PX 1.09047 121 2PY 0.91908 122 2PZ 0.86869 123 3S 1.03972 124 3PX 0.64818 125 3PY 0.46453 126 3PZ 0.54301 127 4XX -0.01305 128 4YY -0.00169 129 4ZZ -0.00772 130 4XY 0.00614 131 4XZ 0.00222 132 4YZ 0.00838 133 15 O 1S 1.99237 134 2S 0.90825 135 2PX 0.84655 136 2PY 1.01893 137 2PZ 1.06345 138 3S 0.96788 139 3PX 0.43531 140 3PY 0.60722 141 3PZ 0.69500 142 4XX 0.02450 143 4YY -0.00417 144 4ZZ -0.01009 145 4XY 0.00974 146 4XZ 0.00289 147 4YZ 0.00509 148 16 H 1S 0.46281 149 2S 0.12410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.933370 0.309838 -0.032395 0.001384 -0.038155 0.307689 2 C 0.309838 5.060929 0.310249 -0.067356 0.382098 -0.034433 3 C -0.032395 0.310249 4.364860 0.585285 -0.039721 0.005152 4 O 0.001384 -0.067356 0.585285 8.011713 0.002499 -0.000092 5 H -0.038155 0.382098 -0.039721 0.002499 0.551586 -0.004597 6 H 0.307689 -0.034433 0.005152 -0.000092 -0.004597 0.408934 7 H 0.306663 -0.035744 -0.010871 0.000062 0.006216 -0.027744 8 O 0.000466 -0.098105 0.262614 -0.087762 0.003221 0.000045 9 H -0.000488 0.010778 -0.006130 0.011531 -0.000279 0.000024 10 C -0.056905 0.276378 -0.028182 -0.000813 -0.050699 -0.005583 11 H 0.004477 -0.025328 0.001334 0.001716 0.000446 0.000054 12 H -0.001279 -0.029206 -0.004791 -0.000017 0.004870 -0.000240 13 C -0.002680 -0.028401 0.003109 -0.000083 -0.003204 0.002589 14 O -0.010666 0.009307 0.000350 0.000000 0.002750 0.020026 15 O -0.000039 0.002473 -0.000032 0.000000 0.000107 0.000111 16 H 0.000024 -0.000304 0.000002 0.000000 -0.000008 -0.000007 7 8 9 10 11 12 1 N 0.306663 0.000466 -0.000488 -0.056905 0.004477 -0.001279 2 C -0.035744 -0.098105 0.010778 0.276378 -0.025328 -0.029206 3 C -0.010871 0.262614 -0.006130 -0.028182 0.001334 -0.004791 4 O 0.000062 -0.087762 0.011531 -0.000813 0.001716 -0.000017 5 H 0.006216 0.003221 -0.000279 -0.050699 0.000446 0.004870 6 H -0.027744 0.000045 0.000024 -0.005583 0.000054 -0.000240 7 H 0.447480 0.008734 -0.000258 -0.004644 0.000066 0.004566 8 O 0.008734 8.261988 0.216789 0.000523 0.000071 0.004179 9 H -0.000258 0.216789 0.355654 -0.000344 -0.000048 -0.000156 10 C -0.004644 0.000523 -0.000344 5.423480 0.331990 0.346854 11 H 0.000066 0.000071 -0.000048 0.331990 0.534361 -0.022667 12 H 0.004566 0.004179 -0.000156 0.346854 -0.022667 0.528929 13 C 0.000047 0.000002 0.000012 0.322325 -0.023122 -0.022320 14 O 0.000141 0.000000 0.000000 -0.088428 0.001152 0.000590 15 O 0.000004 0.000000 0.000000 -0.096948 0.002300 0.001539 16 H 0.000000 0.000000 0.000000 0.011272 -0.000206 -0.000294 13 14 15 16 1 N -0.002680 -0.010666 -0.000039 0.000024 2 C -0.028401 0.009307 0.002473 -0.000304 3 C 0.003109 0.000350 -0.000032 0.000002 4 O -0.000083 0.000000 0.000000 0.000000 5 H -0.003204 0.002750 0.000107 -0.000008 6 H 0.002589 0.020026 0.000111 -0.000007 7 H 0.000047 0.000141 0.000004 0.000000 8 O 0.000002 0.000000 0.000000 0.000000 9 H 0.000012 0.000000 0.000000 0.000000 10 C 0.322325 -0.088428 -0.096948 0.011272 11 H -0.023122 0.001152 0.002300 -0.000206 12 H -0.022320 0.000590 0.001539 -0.000294 13 C 4.314749 0.562741 0.292007 -0.005900 14 O 0.562741 8.036956 -0.081398 0.010349 15 O 0.292007 -0.081398 8.227056 0.215737 16 H -0.005900 0.010349 0.215737 0.356241 Mulliken atomic charges: 1 1 N -0.721304 2 C -0.043176 3 C 0.589167 4 O -0.458068 5 H 0.182871 6 H 0.328070 7 H 0.305282 8 O -0.572764 9 H 0.412916 10 C -0.380275 11 H 0.193402 12 H 0.189444 13 C 0.588130 14 O -0.463871 15 O -0.562918 16 H 0.413093 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.087952 2 C 0.139695 3 C 0.589167 4 O -0.458068 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.159849 9 H 0.000000 10 C 0.002572 11 H 0.000000 12 H 0.000000 13 C 0.588130 14 O -0.463871 15 O -0.149825 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.492106 2 C 0.296314 3 C 1.044448 4 O -0.692465 5 H -0.011928 6 H 0.199832 7 H 0.156216 8 O -0.675037 9 H 0.283417 10 C -0.091164 11 H 0.005957 12 H 0.014715 13 C 1.095697 14 O -0.709009 15 O -0.706546 16 H 0.281657 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.136058 2 C 0.284387 3 C 1.044448 4 O -0.692465 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.391620 9 H 0.000000 10 C -0.070492 11 H 0.000000 12 H 0.000000 13 C 1.095697 14 O -0.709009 15 O -0.424889 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1414.0565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5869 Y= -1.2147 Z= 2.5994 Tot= 3.2789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7324 YY= -55.9087 ZZ= -52.1819 XY= -1.0313 XZ= -4.8825 YZ= 0.6926 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2085 YY= -4.9677 ZZ= -1.2409 XY= -1.0313 XZ= -4.8825 YZ= 0.6926 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0270 YYY= -4.1852 ZZZ= 4.3543 XYY= 2.1847 XXY= -11.7786 XXZ= 24.5001 XZZ= 2.1678 YZZ= 2.6917 YYZ= 5.7588 XYZ= 11.3272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.2147 YYYY= -305.0281 ZZZZ= -159.8683 XXXY= -30.2675 XXXZ= -62.3958 YYYX= 22.6008 YYYZ= 8.8038 ZZZX= -11.2986 ZZZY= -0.1217 XXYY= -274.1295 XXZZ= -231.7673 YYZZ= -74.4551 XXYZ= -10.7387 YYXZ= -10.6412 ZZXY= -2.2818 N-N= 4.620041477323D+02 E-N=-2.124462221864D+03 KE= 5.078330286372D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21122 29.02602 2 (A)--O -19.20424 29.02612 3 (A)--O -19.15741 29.02652 4 (A)--O -19.14530 29.02639 5 (A)--O -14.31750 21.95917 6 (A)--O -10.33909 15.88749 7 (A)--O -10.32496 15.88774 8 (A)--O -10.23885 15.88883 9 (A)--O -10.21820 15.88340 10 (A)--O -1.12124 2.49097 11 (A)--O -1.11150 2.48887 12 (A)--O -1.03107 2.83101 13 (A)--O -1.02107 2.84009 14 (A)--O -0.89722 1.72469 15 (A)--O -0.78419 1.59065 16 (A)--O -0.70567 1.73083 17 (A)--O -0.62814 1.92611 18 (A)--O -0.59685 1.69110 19 (A)--O -0.52340 1.52586 20 (A)--O -0.50446 2.02070 21 (A)--O -0.49283 1.94181 22 (A)--O -0.48472 1.71185 23 (A)--O -0.47915 2.00478 24 (A)--O -0.46335 1.70133 25 (A)--O -0.45318 1.64244 26 (A)--O -0.42341 1.73811 27 (A)--O -0.41380 1.99405 28 (A)--O -0.40411 1.96457 29 (A)--O -0.38907 2.14223 30 (A)--O -0.37455 1.33158 31 (A)--O -0.33449 2.36322 32 (A)--O -0.32465 2.35560 33 (A)--O -0.29460 2.39994 34 (A)--O -0.28261 2.32079 35 (A)--O -0.24069 1.83168 36 (A)--V -0.00785 2.09589 37 (A)--V 0.00410 2.21156 38 (A)--V 0.06183 1.27966 39 (A)--V 0.06690 1.36826 40 (A)--V 0.10310 1.18290 41 (A)--V 0.12733 1.07959 42 (A)--V 0.13148 1.13645 43 (A)--V 0.15931 1.35291 44 (A)--V 0.17757 1.52228 45 (A)--V 0.19738 1.47703 46 (A)--V 0.21232 2.31727 47 (A)--V 0.23351 2.68792 48 (A)--V 0.26219 2.12373 49 (A)--V 0.29329 2.10535 50 (A)--V 0.31741 2.32182 51 (A)--V 0.35791 2.31931 52 (A)--V 0.39263 2.15636 53 (A)--V 0.51160 2.07132 54 (A)--V 0.52712 2.35259 55 (A)--V 0.54422 2.01571 56 (A)--V 0.55388 2.00348 57 (A)--V 0.57798 2.17749 58 (A)--V 0.61573 2.25098 59 (A)--V 0.62576 2.46105 60 (A)--V 0.64741 2.86381 61 (A)--V 0.65454 2.81635 62 (A)--V 0.66346 2.71037 63 (A)--V 0.70008 2.58211 64 (A)--V 0.73648 2.63131 65 (A)--V 0.75640 2.52562 66 (A)--V 0.75991 2.74906 67 (A)--V 0.78112 2.72699 68 (A)--V 0.79056 2.56922 69 (A)--V 0.81013 2.70302 70 (A)--V 0.81737 2.72390 71 (A)--V 0.86540 2.64325 72 (A)--V 0.86965 2.76758 73 (A)--V 0.89808 2.93839 74 (A)--V 0.91435 2.91859 75 (A)--V 0.91681 3.16365 76 (A)--V 0.92067 2.76124 77 (A)--V 0.94344 3.00097 78 (A)--V 0.95376 3.04787 79 (A)--V 0.95763 2.82236 80 (A)--V 0.97185 2.73802 81 (A)--V 0.99860 2.91288 82 (A)--V 1.01332 2.47324 83 (A)--V 1.05901 3.12955 84 (A)--V 1.06968 3.20024 85 (A)--V 1.08365 2.98314 86 (A)--V 1.17543 3.07528 87 (A)--V 1.18765 2.58342 88 (A)--V 1.21914 2.85082 89 (A)--V 1.25502 2.76831 90 (A)--V 1.37250 2.58691 91 (A)--V 1.37971 2.62071 92 (A)--V 1.38883 2.63154 93 (A)--V 1.42803 2.78790 94 (A)--V 1.45350 2.77377 95 (A)--V 1.50477 2.87554 96 (A)--V 1.55200 2.75970 97 (A)--V 1.59184 2.93246 98 (A)--V 1.63250 3.10356 99 (A)--V 1.65007 2.89185 100 (A)--V 1.69308 2.83841 101 (A)--V 1.71907 3.00578 102 (A)--V 1.73941 3.11189 103 (A)--V 1.74429 2.99465 104 (A)--V 1.76977 3.31904 105 (A)--V 1.78848 2.91392 106 (A)--V 1.80165 3.15962 107 (A)--V 1.81818 3.06360 108 (A)--V 1.83306 3.05265 109 (A)--V 1.86370 3.28243 110 (A)--V 1.88508 3.08990 111 (A)--V 1.91147 3.32473 112 (A)--V 1.92708 3.30448 113 (A)--V 1.95739 3.40031 114 (A)--V 1.97205 3.31064 115 (A)--V 2.04655 3.43331 116 (A)--V 2.06052 3.60178 117 (A)--V 2.06868 3.44047 118 (A)--V 2.11488 3.59073 119 (A)--V 2.14526 3.48681 120 (A)--V 2.21187 3.54557 121 (A)--V 2.32893 3.73403 122 (A)--V 2.33441 3.69261 123 (A)--V 2.36585 3.73211 124 (A)--V 2.41509 3.78584 125 (A)--V 2.42975 3.88132 126 (A)--V 2.45280 3.97439 127 (A)--V 2.48871 4.01402 128 (A)--V 2.51734 3.96619 129 (A)--V 2.58520 4.16797 130 (A)--V 2.62762 4.03301 131 (A)--V 2.66304 4.40604 132 (A)--V 2.68859 4.12552 133 (A)--V 2.72436 4.78291 134 (A)--V 2.76487 4.68653 135 (A)--V 2.82265 4.61655 136 (A)--V 2.87351 4.63971 137 (A)--V 2.96313 5.15688 138 (A)--V 2.98776 5.11717 139 (A)--V 3.07424 4.74283 140 (A)--V 3.10761 4.75140 141 (A)--V 3.77966 10.11132 142 (A)--V 3.82111 10.33624 143 (A)--V 3.85267 10.55789 144 (A)--V 4.06873 10.63130 145 (A)--V 4.12429 10.22881 146 (A)--V 4.20160 11.06406 147 (A)--V 4.37296 10.99914 148 (A)--V 4.44737 10.47526 149 (A)--V 4.65956 10.78746 Total kinetic energy from orbitals= 5.078330286372D+02 Exact polarizability: 68.940 2.795 54.645 -1.719 0.099 50.060 Approx polarizability: 82.848 6.312 86.919 -1.007 -0.273 82.258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000891 -0.000007119 0.000029636 2 6 0.000000167 0.000011862 -0.000041745 3 6 -0.000007930 0.000026156 0.000020984 4 8 -0.000001230 -0.000008150 -0.000011437 5 1 0.000001168 -0.000000998 -0.000002164 6 1 0.000001593 -0.000003138 -0.000010258 7 1 0.000006818 -0.000003666 0.000008048 8 8 0.000009172 -0.000010687 -0.000010919 9 1 0.000006965 0.000003323 0.000001621 10 6 -0.000018595 -0.000017855 0.000014031 11 1 -0.000001417 0.000006337 -0.000004414 12 1 0.000001532 0.000003942 0.000002217 13 6 0.000017732 0.000031154 -0.000004367 14 8 -0.000002455 -0.000013693 -0.000001813 15 8 -0.000013272 -0.000019310 0.000012541 16 1 0.000000644 0.000001840 -0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041745 RMS 0.000012901 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000001( 1) -0.000007( 17) 0.000030( 33) 2 C 0.000000( 2) 0.000012( 18) -0.000042( 34) 3 C -0.000008( 3) 0.000026( 19) 0.000021( 35) 4 O -0.000001( 4) -0.000008( 20) -0.000011( 36) 5 H 0.000001( 5) -0.000001( 21) -0.000002( 37) 6 H 0.000002( 6) -0.000003( 22) -0.000010( 38) 7 H 0.000007( 7) -0.000004( 23) 0.000008( 39) 8 O 0.000009( 8) -0.000011( 24) -0.000011( 40) 9 H 0.000007( 9) 0.000003( 25) 0.000002( 41) 10 C -0.000019( 10) -0.000018( 26) 0.000014( 42) 11 H -0.000001( 11) 0.000006( 27) -0.000004( 43) 12 H 0.000002( 12) 0.000004( 28) 0.000002( 44) 13 C 0.000018( 13) 0.000031( 29) -0.000004( 45) 14 O -0.000002( 14) -0.000014( 30) -0.000002( 46) 15 O -0.000013( 15) -0.000019( 31) 0.000013( 47) 16 H 0.000001( 16) 0.000002( 32) -0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000041745 RMS 0.000012901 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.0041477323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 462.0041477323 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) = -512.300590077 A.U. after 10 cycles Convg = 0.6326D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 149 NOA= 35 NOB= 35 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 8.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 57.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21859 -19.19777 -19.16323 -19.13950 -14.31642 Alpha occ. eigenvalues -- -10.34445 -10.31974 -10.23745 -10.21978 -1.12806 Alpha occ. eigenvalues -- -1.10528 -1.03741 -1.01499 -0.89616 -0.78573 Alpha occ. eigenvalues -- -0.70485 -0.62937 -0.59616 -0.52374 -0.50831 Alpha occ. eigenvalues -- -0.49500 -0.48527 -0.47642 -0.46178 -0.45184 Alpha occ. eigenvalues -- -0.42393 -0.41607 -0.40417 -0.38608 -0.37426 Alpha occ. eigenvalues -- -0.34117 -0.31842 -0.29976 -0.27768 -0.23912 Alpha virt. eigenvalues -- -0.01243 0.00804 0.05548 0.06936 0.10530 Alpha virt. eigenvalues -- 0.12697 0.13213 0.15814 0.17739 0.19722 Alpha virt. eigenvalues -- 0.21444 0.23064 0.26325 0.29259 0.31671 Alpha virt. eigenvalues -- 0.36127 0.39162 0.50853 0.52658 0.54266 Alpha virt. eigenvalues -- 0.55849 0.57549 0.61516 0.62620 0.64445 Alpha virt. eigenvalues -- 0.65621 0.66542 0.70060 0.73367 0.75666 Alpha virt. eigenvalues -- 0.76372 0.78232 0.79147 0.80875 0.81605 Alpha virt. eigenvalues -- 0.86644 0.86837 0.89875 0.91172 0.91628 Alpha virt. eigenvalues -- 0.92011 0.94250 0.95326 0.95694 0.97027 Alpha virt. eigenvalues -- 0.99980 1.01210 1.06243 1.07575 1.08331 Alpha virt. eigenvalues -- 1.17230 1.18873 1.21871 1.25340 1.37235 Alpha virt. eigenvalues -- 1.37973 1.38821 1.43022 1.45282 1.50677 Alpha virt. eigenvalues -- 1.55019 1.58992 1.63152 1.65208 1.68682 Alpha virt. eigenvalues -- 1.71977 1.74202 1.74317 1.77238 1.78771 Alpha virt. eigenvalues -- 1.80114 1.82003 1.83521 1.86433 1.88576 Alpha virt. eigenvalues -- 1.91181 1.92296 1.95773 1.97107 2.04330 Alpha virt. eigenvalues -- 2.06315 2.06948 2.11589 2.14480 2.21366 Alpha virt. eigenvalues -- 2.32762 2.33405 2.36765 2.41442 2.42921 Alpha virt. eigenvalues -- 2.45146 2.48878 2.51831 2.58534 2.62633 Alpha virt. eigenvalues -- 2.66428 2.69077 2.71996 2.76720 2.82522 Alpha virt. eigenvalues -- 2.87195 2.96236 2.98937 3.07359 3.10808 Alpha virt. eigenvalues -- 3.78060 3.81639 3.85673 4.06567 4.12414 Alpha virt. eigenvalues -- 4.20253 4.37532 4.44538 4.66094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.928006 0.310734 -0.032415 0.001355 -0.037945 0.307444 2 C 0.310734 5.063856 0.309760 -0.067157 0.381693 -0.035028 3 C -0.032415 0.309760 4.360819 0.585750 -0.039072 0.005159 4 O 0.001355 -0.067157 0.585750 8.006404 0.002664 -0.000093 5 H -0.037945 0.381693 -0.039072 0.002664 0.552636 -0.004680 6 H 0.307444 -0.035028 0.005159 -0.000093 -0.004680 0.414989 7 H 0.307054 -0.035787 -0.010664 0.000066 0.006204 -0.028000 8 O 0.000527 -0.099024 0.264115 -0.087636 0.003219 0.000047 9 H -0.000470 0.010638 -0.006197 0.011142 -0.000275 0.000024 10 C -0.057091 0.275688 -0.028426 -0.000812 -0.051267 -0.005628 11 H 0.004486 -0.024803 0.001367 0.001765 0.000533 0.000052 12 H -0.001203 -0.028891 -0.004671 -0.000017 0.004869 -0.000242 13 C -0.002656 -0.028873 0.003087 -0.000083 -0.003364 0.002586 14 O -0.010500 0.008976 0.000336 0.000000 0.002656 0.019449 15 O -0.000038 0.002444 -0.000032 0.000000 0.000104 0.000106 16 H 0.000026 -0.000310 0.000002 0.000000 -0.000008 -0.000005 7 8 9 10 11 12 1 N 0.307054 0.000527 -0.000470 -0.057091 0.004486 -0.001203 2 C -0.035787 -0.099024 0.010638 0.275688 -0.024803 -0.028891 3 C -0.010664 0.264115 -0.006197 -0.028426 0.001367 -0.004671 4 O 0.000066 -0.087636 0.011142 -0.000812 0.001765 -0.000017 5 H 0.006204 0.003219 -0.000275 -0.051267 0.000533 0.004869 6 H -0.028000 0.000047 0.000024 -0.005628 0.000052 -0.000242 7 H 0.446022 0.008808 -0.000259 -0.004688 0.000069 0.004578 8 O 0.008808 8.260221 0.218814 0.000543 0.000072 0.004272 9 H -0.000259 0.218814 0.348511 -0.000323 -0.000047 -0.000159 10 C -0.004688 0.000543 -0.000323 5.423017 0.331599 0.346799 11 H 0.000069 0.000072 -0.000047 0.331599 0.533643 -0.022411 12 H 0.004578 0.004272 -0.000159 0.346799 -0.022411 0.527654 13 C 0.000038 0.000004 0.000012 0.323965 -0.023699 -0.022826 14 O 0.000133 0.000000 0.000000 -0.088229 0.001171 0.000600 15 O 0.000004 0.000000 0.000000 -0.096108 0.002244 0.001504 16 H 0.000000 0.000000 0.000000 0.011469 -0.000208 -0.000303 13 14 15 16 1 N -0.002656 -0.010500 -0.000038 0.000026 2 C -0.028873 0.008976 0.002444 -0.000310 3 C 0.003087 0.000336 -0.000032 0.000002 4 O -0.000083 0.000000 0.000000 0.000000 5 H -0.003364 0.002656 0.000104 -0.000008 6 H 0.002586 0.019449 0.000106 -0.000005 7 H 0.000038 0.000133 0.000004 0.000000 8 O 0.000004 0.000000 0.000000 0.000000 9 H 0.000012 0.000000 0.000000 0.000000 10 C 0.323965 -0.088229 -0.096108 0.011469 11 H -0.023699 0.001171 0.002244 -0.000208 12 H -0.022826 0.000600 0.001504 -0.000303 13 C 4.320594 0.562850 0.288218 -0.005721 14 O 0.562850 8.039692 -0.081621 0.010857 15 O 0.288218 -0.081621 8.233609 0.213078 16 H -0.005721 0.010857 0.213078 0.364600 Mulliken atomic charges: 1 1 N -0.717314 2 C -0.043916 3 C 0.591082 4 O -0.453348 5 H 0.182035 6 H 0.323818 7 H 0.306421 8 O -0.573983 9 H 0.418590 10 C -0.380506 11 H 0.194167 12 H 0.190446 13 C 0.585868 14 O -0.466371 15 O -0.563512 16 H 0.406523 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.087075 2 C 0.138119 3 C 0.591082 4 O -0.453348 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.155393 9 H 0.000000 10 C 0.004107 11 H 0.000000 12 H 0.000000 13 C 0.585868 14 O -0.466371 15 O -0.156989 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.488268 2 C 0.298556 3 C 1.043284 4 O -0.686131 5 H -0.012660 6 H 0.193860 7 H 0.157609 8 O -0.678952 9 H 0.291395 10 C -0.092871 11 H 0.006674 12 H 0.016450 13 C 1.094379 14 O -0.711146 15 O -0.703816 16 H 0.271639 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.136799 2 C 0.285895 3 C 1.043284 4 O -0.686131 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.387556 9 H 0.000000 10 C -0.069748 11 H 0.000000 12 H 0.000000 13 C 1.094379 14 O -0.711146 15 O -0.432177 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1414.1088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2555 Y= -1.2281 Z= 2.6076 Tot= 3.1439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8339 YY= -55.9228 ZZ= -52.1367 XY= -0.9330 XZ= -4.9077 YZ= 0.7203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1305 YY= -4.9583 ZZ= -1.1722 XY= -0.9330 XZ= -4.9077 YZ= 0.7203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.1163 YYY= -4.2432 ZZZ= 4.3917 XYY= 1.7543 XXY= -11.7491 XXZ= 24.5336 XZZ= 1.8456 YZZ= 2.6643 YYZ= 5.7613 XYZ= 11.3554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.2231 YYYY= -305.1725 ZZZZ= -159.7163 XXXY= -28.2390 XXXZ= -63.0278 YYYX= 22.6466 YYYZ= 8.8896 ZZZX= -11.3626 ZZZY= -0.0738 XXYY= -274.3411 XXZZ= -231.3280 YYZZ= -74.4070 XXYZ= -10.5116 YYXZ= -10.6549 ZZXY= -2.1504 N-N= 4.620041477323D+02 E-N=-2.124459377905D+03 KE= 5.078346478195D+02 Exact polarizability: 69.070 2.774 54.662 -1.676 0.121 50.041 Approx polarizability: 83.025 6.318 86.935 -0.941 -0.188 82.284 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000930565 -0.000417459 0.000119733 2 6 -0.000292099 0.000393851 -0.000129204 3 6 -0.002206796 -0.000793435 0.000418714 4 8 0.001441366 0.000463185 0.000043036 5 1 -0.000064456 -0.000016293 -0.000012775 6 1 -0.000245591 0.000172628 0.000023565 7 1 -0.000513347 0.000091439 -0.000074125 8 8 0.001133723 0.000008264 -0.000560074 9 1 -0.000489771 0.000156371 0.000151416 10 6 0.000473850 0.000257341 -0.000156138 11 1 -0.000056868 -0.000032432 0.000028524 12 1 -0.000054327 -0.000042850 0.000012702 13 6 -0.002874922 0.000587553 -0.000160282 14 8 0.001487005 -0.000184627 0.000023181 15 8 0.001803683 -0.000849593 0.000385742 16 1 -0.000472014 0.000206058 -0.000114016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874922 RMS 0.000752061 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.0041477323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 462.0041477323 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) = -512.302949644 A.U. after 10 cycles Convg = 0.6417D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 149 NOA= 35 NOB= 35 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 6.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 57.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21072 -19.20386 -19.15162 -19.15113 -14.31860 Alpha occ. eigenvalues -- -10.33373 -10.33019 -10.24027 -10.21664 -1.11781 Alpha occ. eigenvalues -- -1.11438 -1.02716 -1.02475 -0.89832 -0.78280 Alpha occ. eigenvalues -- -0.70670 -0.62798 -0.59637 -0.52370 -0.50283 Alpha occ. eigenvalues -- -0.49102 -0.48424 -0.48023 -0.46460 -0.45430 Alpha occ. eigenvalues -- -0.42350 -0.41297 -0.40295 -0.39035 -0.37462 Alpha occ. eigenvalues -- -0.33089 -0.32777 -0.29150 -0.28553 -0.24219 Alpha virt. eigenvalues -- -0.00539 0.00208 0.05488 0.07679 0.10169 Alpha virt. eigenvalues -- 0.12760 0.13088 0.16048 0.17766 0.19753 Alpha virt. eigenvalues -- 0.20980 0.23654 0.26119 0.29346 0.31857 Alpha virt. eigenvalues -- 0.35446 0.39404 0.51427 0.52762 0.54546 Alpha virt. eigenvalues -- 0.54924 0.58076 0.61642 0.62499 0.64612 Alpha virt. eigenvalues -- 0.65566 0.66293 0.69985 0.73826 0.75235 Alpha virt. eigenvalues -- 0.75908 0.77938 0.79124 0.81092 0.81935 Alpha virt. eigenvalues -- 0.86409 0.87107 0.89555 0.91380 0.92012 Alpha virt. eigenvalues -- 0.92263 0.94384 0.95127 0.96201 0.97398 Alpha virt. eigenvalues -- 0.99774 1.01489 1.05450 1.06362 1.08518 Alpha virt. eigenvalues -- 1.17774 1.18738 1.21917 1.25717 1.36965 Alpha virt. eigenvalues -- 1.37952 1.39226 1.42585 1.45412 1.50287 Alpha virt. eigenvalues -- 1.55374 1.59393 1.63307 1.64826 1.69926 Alpha virt. eigenvalues -- 1.71749 1.73635 1.74596 1.76673 1.78937 Alpha virt. eigenvalues -- 1.80126 1.81787 1.83096 1.86272 1.88471 Alpha virt. eigenvalues -- 1.91090 1.93177 1.95714 1.97311 2.04913 Alpha virt. eigenvalues -- 2.05840 2.06813 2.11391 2.14560 2.21016 Alpha virt. eigenvalues -- 2.32855 2.33562 2.36427 2.41588 2.43016 Alpha virt. eigenvalues -- 2.45412 2.48914 2.51639 2.58466 2.62854 Alpha virt. eigenvalues -- 2.66236 2.68646 2.72873 2.76266 2.81967 Alpha virt. eigenvalues -- 2.87561 2.96173 2.98833 3.07346 3.10864 Alpha virt. eigenvalues -- 3.77821 3.82503 3.84984 4.07123 4.12459 Alpha virt. eigenvalues -- 4.20094 4.37055 4.44947 4.65821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.938869 0.308878 -0.032358 0.001413 -0.038372 0.307825 2 C 0.308878 5.058532 0.310457 -0.067540 0.382486 -0.033840 3 C -0.032358 0.310457 4.369314 0.584706 -0.040358 0.005146 4 O 0.001413 -0.067540 0.584706 8.017086 0.002334 -0.000091 5 H -0.038372 0.382486 -0.040358 0.002334 0.550542 -0.004515 6 H 0.307825 -0.033840 0.005146 -0.000091 -0.004515 0.403027 7 H 0.306253 -0.035693 -0.011078 0.000059 0.006228 -0.027484 8 O 0.000401 -0.097162 0.261076 -0.087891 0.003223 0.000044 9 H -0.000506 0.010915 -0.006062 0.011929 -0.000284 0.000024 10 C -0.056714 0.276873 -0.027934 -0.000817 -0.050143 -0.005546 11 H 0.004469 -0.025855 0.001310 0.001667 0.000359 0.000056 12 H -0.001360 -0.029521 -0.004907 -0.000017 0.004873 -0.000239 13 C -0.002705 -0.027927 0.003131 -0.000084 -0.003039 0.002599 14 O -0.010833 0.009639 0.000365 0.000000 0.002846 0.020606 15 O -0.000039 0.002503 -0.000032 0.000000 0.000110 0.000116 16 H 0.000023 -0.000298 0.000002 0.000000 -0.000009 -0.000008 7 8 9 10 11 12 1 N 0.306253 0.000401 -0.000506 -0.056714 0.004469 -0.001360 2 C -0.035693 -0.097162 0.010915 0.276873 -0.025855 -0.029521 3 C -0.011078 0.261076 -0.006062 -0.027934 0.001310 -0.004907 4 O 0.000059 -0.087891 0.011929 -0.000817 0.001667 -0.000017 5 H 0.006228 0.003223 -0.000284 -0.050143 0.000359 0.004873 6 H -0.027484 0.000044 0.000024 -0.005546 0.000056 -0.000239 7 H 0.448937 0.008664 -0.000257 -0.004603 0.000062 0.004555 8 O 0.008664 8.263833 0.214636 0.000500 0.000071 0.004088 9 H -0.000257 0.214636 0.363004 -0.000366 -0.000048 -0.000153 10 C -0.004603 0.000500 -0.000366 5.424555 0.332344 0.346876 11 H 0.000062 0.000071 -0.000048 0.332344 0.535094 -0.022928 12 H 0.004555 0.004088 -0.000153 0.346876 -0.022928 0.530208 13 C 0.000057 0.000000 0.000012 0.320330 -0.022545 -0.021807 14 O 0.000150 0.000000 0.000000 -0.088622 0.001133 0.000579 15 O 0.000005 0.000000 0.000000 -0.097759 0.002358 0.001573 16 H 0.000000 0.000000 0.000000 0.011076 -0.000203 -0.000284 13 14 15 16 1 N -0.002705 -0.010833 -0.000039 0.000023 2 C -0.027927 0.009639 0.002503 -0.000298 3 C 0.003131 0.000365 -0.000032 0.000002 4 O -0.000084 0.000000 0.000000 0.000000 5 H -0.003039 0.002846 0.000110 -0.000009 6 H 0.002599 0.020606 0.000116 -0.000008 7 H 0.000057 0.000150 0.000005 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 9 H 0.000012 0.000000 0.000000 0.000000 10 C 0.320330 -0.088622 -0.097759 0.011076 11 H -0.022545 0.001133 0.002358 -0.000203 12 H -0.021807 0.000579 0.001573 -0.000284 13 C 4.309409 0.562550 0.295714 -0.006056 14 O 0.562550 8.034239 -0.081180 0.009857 15 O 0.295714 -0.081180 8.220666 0.218188 16 H -0.006056 0.009857 0.218188 0.348183 Mulliken atomic charges: 1 1 N -0.725245 2 C -0.042447 3 C 0.587221 4 O -0.462755 5 H 0.183719 6 H 0.332280 7 H 0.304146 8 O -0.571481 9 H 0.407154 10 C -0.380050 11 H 0.192656 12 H 0.188463 13 C 0.590360 14 O -0.461328 15 O -0.562222 16 H 0.419529 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.088819 2 C 0.141272 3 C 0.587221 4 O -0.462755 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.164328 9 H 0.000000 10 C 0.001069 11 H 0.000000 12 H 0.000000 13 C 0.590360 14 O -0.461328 15 O -0.142693 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.495873 2 C 0.294104 3 C 1.045586 4 O -0.698784 5 H -0.011160 6 H 0.205761 7 H 0.154855 8 O -0.670972 9 H 0.275271 10 C -0.089726 11 H 0.005297 12 H 0.013044 13 C 1.097046 14 O -0.706827 15 O -0.708971 16 H 0.291349 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.135257 2 C 0.282944 3 C 1.045586 4 O -0.698784 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.395701 9 H 0.000000 10 C -0.071385 11 H 0.000000 12 H 0.000000 13 C 1.097046 14 O -0.706827 15 O -0.417622 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1414.0098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9178 Y= -1.2013 Z= 2.5911 Tot= 3.4402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6382 YY= -55.8947 ZZ= -52.2272 XY= -1.1300 XZ= -4.8563 YZ= 0.6650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2818 YY= -4.9746 ZZ= -1.3072 XY= -1.1300 XZ= -4.8563 YZ= 0.6650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9235 YYY= -4.1276 ZZZ= 4.3162 XYY= 2.6146 XXY= -11.8036 XXZ= 24.4621 XZZ= 2.4903 YZZ= 2.7193 YYZ= 5.7561 XYZ= 11.2974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -879.3783 YYYY= -304.8872 ZZZZ= -160.0215 XXXY= -32.2888 XXXZ= -61.7507 YYYX= 22.5517 YYYZ= 8.7187 ZZZX= -11.2317 ZZZY= -0.1690 XXYY= -273.9240 XXZZ= -232.2144 YYZZ= -74.5038 XXYZ= -10.9631 YYXZ= -10.6262 ZZXY= -2.4138 N-N= 4.620041477323D+02 E-N=-2.124464381287D+03 KE= 5.078314741343D+02 Exact polarizability: 68.856 2.812 54.634 -1.762 0.075 50.081 Approx polarizability: 82.748 6.302 86.918 -1.073 -0.361 82.240 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000942353 0.000352542 -0.000122377 2 6 0.000282837 -0.000282865 0.000125640 3 6 0.002210435 0.000765176 -0.000479171 4 8 -0.001453061 -0.000452827 -0.000029594 5 1 0.000064977 0.000017404 0.000013904 6 1 0.000264485 -0.000150875 -0.000012659 7 1 0.000500326 -0.000110326 0.000081284 8 8 -0.001125265 0.000016703 0.000593571 9 1 0.000442340 -0.000169076 -0.000154032 10 6 -0.000435196 -0.000307733 0.000181955 11 1 0.000055078 0.000040413 -0.000040582 12 1 0.000045615 0.000042452 -0.000016845 13 6 0.002835544 -0.000560750 0.000110751 14 8 -0.001468454 0.000189352 -0.000002128 15 8 -0.001791971 0.000799071 -0.000354952 16 1 0.000514663 -0.000188660 0.000105236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002835544 RMS 0.000744832 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.0041477323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 462.0041477323 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) = -512.302647391 A.U. after 10 cycles Convg = 0.4986D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 149 NOA= 35 NOB= 35 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 5.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 57.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20973 -19.20357 -19.15754 -19.14420 -14.32097 Alpha occ. eigenvalues -- -10.33879 -10.32418 -10.23959 -10.21698 -1.12035 Alpha occ. eigenvalues -- -1.11068 -1.03074 -1.02005 -0.89959 -0.78405 Alpha occ. eigenvalues -- -0.70573 -0.62726 -0.59658 -0.52365 -0.50481 Alpha occ. eigenvalues -- -0.49258 -0.48420 -0.47873 -0.46377 -0.45322 Alpha occ. eigenvalues -- -0.42371 -0.41301 -0.40384 -0.38854 -0.37487 Alpha occ. eigenvalues -- -0.33390 -0.32368 -0.29468 -0.28209 -0.24357 Alpha virt. eigenvalues -- -0.00738 0.00476 0.06270 0.06847 0.10311 Alpha virt. eigenvalues -- 0.12663 0.13024 0.16061 0.17599 0.19589 Alpha virt. eigenvalues -- 0.21260 0.23405 0.26165 0.29354 0.31778 Alpha virt. eigenvalues -- 0.35802 0.39285 0.51185 0.52812 0.54469 Alpha virt. eigenvalues -- 0.55296 0.57872 0.61543 0.62571 0.64754 Alpha virt. eigenvalues -- 0.65494 0.66357 0.69913 0.73649 0.75544 Alpha virt. eigenvalues -- 0.76017 0.78156 0.79109 0.81030 0.81597 Alpha virt. eigenvalues -- 0.86522 0.86929 0.89872 0.91507 0.91744 Alpha virt. eigenvalues -- 0.92006 0.94329 0.95327 0.95907 0.97124 Alpha virt. eigenvalues -- 0.99644 1.01358 1.05986 1.07100 1.08325 Alpha virt. eigenvalues -- 1.17415 1.18659 1.21970 1.25564 1.37277 Alpha virt. eigenvalues -- 1.37969 1.38910 1.42839 1.45312 1.50496 Alpha virt. eigenvalues -- 1.55190 1.59169 1.63278 1.65047 1.69463 Alpha virt. eigenvalues -- 1.71912 1.73965 1.74443 1.77015 1.78874 Alpha virt. eigenvalues -- 1.80174 1.81849 1.83404 1.86347 1.88555 Alpha virt. eigenvalues -- 1.91166 1.92771 1.95791 1.97209 2.04621 Alpha virt. eigenvalues -- 2.06051 2.06763 2.11377 2.14488 2.21150 Alpha virt. eigenvalues -- 2.32874 2.33543 2.36557 2.41479 2.42975 Alpha virt. eigenvalues -- 2.45323 2.48886 2.51585 2.58517 2.62804 Alpha virt. eigenvalues -- 2.66279 2.68874 2.72535 2.76471 2.82297 Alpha virt. eigenvalues -- 2.87367 2.96352 2.98828 3.07479 3.10814 Alpha virt. eigenvalues -- 3.77761 3.82113 3.85323 4.06912 4.12478 Alpha virt. eigenvalues -- 4.20225 4.37328 4.44804 4.65947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.943415 0.306346 -0.031941 0.001381 -0.038478 0.306550 2 C 0.306346 5.062504 0.310711 -0.067297 0.381458 -0.034646 3 C -0.031941 0.310711 4.363792 0.586252 -0.039277 0.005143 4 O 0.001381 -0.067297 0.586252 8.006393 0.002556 -0.000093 5 H -0.038478 0.381458 -0.039277 0.002556 0.551822 -0.004606 6 H 0.306550 -0.034646 0.005143 -0.000093 -0.004606 0.413965 7 H 0.306028 -0.035788 -0.010710 0.000064 0.006225 -0.028033 8 O 0.000525 -0.098785 0.261769 -0.087772 0.003223 0.000045 9 H -0.000479 0.010747 -0.006081 0.011494 -0.000279 0.000024 10 C -0.056760 0.279841 -0.028476 -0.000916 -0.049641 -0.005664 11 H 0.004416 -0.025540 0.001339 0.001709 0.000347 0.000054 12 H -0.001394 -0.029888 -0.004707 -0.000018 0.004851 -0.000228 13 C -0.002682 -0.028266 0.003057 -0.000083 -0.003318 0.002605 14 O -0.010833 0.009383 0.000352 0.000000 0.002825 0.020593 15 O -0.000039 0.002496 -0.000032 0.000000 0.000105 0.000114 16 H 0.000024 -0.000307 0.000002 0.000000 -0.000009 -0.000007 7 8 9 10 11 12 1 N 0.306028 0.000525 -0.000479 -0.056760 0.004416 -0.001394 2 C -0.035788 -0.098785 0.010747 0.279841 -0.025540 -0.029888 3 C -0.010710 0.261769 -0.006081 -0.028476 0.001339 -0.004707 4 O 0.000064 -0.087772 0.011494 -0.000916 0.001709 -0.000018 5 H 0.006225 0.003223 -0.000279 -0.049641 0.000347 0.004851 6 H -0.028033 0.000045 0.000024 -0.005664 0.000054 -0.000228 7 H 0.449590 0.008865 -0.000264 -0.004466 0.000059 0.004580 8 O 0.008865 8.264905 0.217322 0.000615 0.000056 0.004154 9 H -0.000264 0.217322 0.353297 -0.000337 -0.000047 -0.000154 10 C -0.004466 0.000615 -0.000337 5.416077 0.334734 0.347508 11 H 0.000059 0.000056 -0.000047 0.334734 0.522395 -0.021916 12 H 0.004580 0.004154 -0.000154 0.347508 -0.021916 0.526926 13 C 0.000046 0.000003 0.000012 0.322962 -0.022545 -0.022218 14 O 0.000148 0.000000 0.000000 -0.088884 0.001152 0.000636 15 O 0.000004 0.000000 0.000000 -0.096593 0.002196 0.001442 16 H 0.000000 0.000000 0.000000 0.011249 -0.000203 -0.000293 13 14 15 16 1 N -0.002682 -0.010833 -0.000039 0.000024 2 C -0.028266 0.009383 0.002496 -0.000307 3 C 0.003057 0.000352 -0.000032 0.000002 4 O -0.000083 0.000000 0.000000 0.000000 5 H -0.003318 0.002825 0.000105 -0.000009 6 H 0.002605 0.020593 0.000114 -0.000007 7 H 0.000046 0.000148 0.000004 0.000000 8 O 0.000003 0.000000 0.000000 0.000000 9 H 0.000012 0.000000 0.000000 0.000000 10 C 0.322962 -0.088884 -0.096593 0.011249 11 H -0.022545 0.001152 0.002196 -0.000203 12 H -0.022218 0.000636 0.001442 -0.000293 13 C 4.312378 0.560751 0.295492 -0.005936 14 O 0.560751 8.045292 -0.081257 0.010135 15 O 0.295492 -0.081257 8.217875 0.215917 16 H -0.005936 0.010135 0.215917 0.356364 Mulliken atomic charges: 1 1 N -0.726079 2 C -0.042968 3 C 0.588809 4 O -0.453671 5 H 0.182196 6 H 0.324184 7 H 0.303652 8 O -0.574926 9 H 0.414744 10 C -0.381249 11 H 0.201793 12 H 0.190719 13 C 0.587743 14 O -0.470293 15 O -0.557720 16 H 0.413065 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.098243 2 C 0.139228 3 C 0.588809 4 O -0.453671 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.160182 9 H 0.000000 10 C 0.011264 11 H 0.000000 12 H 0.000000 13 C 0.587743 14 O -0.470293 15 O -0.144655 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.494661 2 C 0.295163 3 C 1.043279 4 O -0.687082 5 H -0.012197 6 H 0.196300 7 H 0.154301 8 O -0.678140 9 H 0.285845 10 C -0.093811 11 H 0.013747 12 H 0.016289 13 C 1.098650 14 O -0.717860 15 O -0.702063 16 H 0.282238 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.144060 2 C 0.282966 3 C 1.043279 4 O -0.687082 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.392295 9 H 0.000000 10 C -0.063774 11 H 0.000000 12 H 0.000000 13 C 1.098650 14 O -0.717860 15 O -0.419825 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1413.9952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5735 Y= -1.4769 Z= 2.5990 Tot= 3.3781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6042 YY= -55.9625 ZZ= -52.1739 XY= -1.0970 XZ= -4.7920 YZ= 0.7014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3093 YY= -5.0489 ZZ= -1.2604 XY= -1.0970 XZ= -4.7920 YZ= 0.7014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8918 YYY= -5.2303 ZZZ= 4.3507 XYY= 2.2160 XXY= -12.7018 XXZ= 24.5609 XZZ= 2.1246 YZZ= 2.4877 YYZ= 5.7266 XYZ= 11.3060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.1186 YYYY= -305.8033 ZZZZ= -159.8418 XXXY= -30.8823 XXXZ= -61.8042 YYYX= 22.3998 YYYZ= 8.7815 ZZZX= -11.1217 ZZZY= -0.1273 XXYY= -273.7244 XXZZ= -231.5921 YYZZ= -74.4669 XXYZ= -10.6675 YYXZ= -10.4010 ZZXY= -2.2275 N-N= 4.620041477323D+02 E-N=-2.124469350101D+03 KE= 5.078315070412D+02 Exact polarizability: 68.920 2.807 54.536 -1.696 0.091 50.051 Approx polarizability: 82.865 6.320 86.663 -0.949 -0.250 82.249 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000332536 0.001373873 -0.000018223 2 6 0.000157389 -0.000981734 -0.000166266 3 6 -0.000566987 -0.000944228 -0.000705979 4 8 0.000467286 0.000970139 0.000318500 5 1 -0.000030234 0.000002996 0.000024023 6 1 0.000280972 -0.000523427 0.000192754 7 1 0.000136221 -0.000375898 0.000048960 8 8 -0.000106135 0.000708672 0.000269861 9 1 0.000103805 -0.000548040 0.000082839 10 6 0.000073211 0.000195778 -0.000131760 11 1 -0.000047002 0.000136402 0.000087435 12 1 -0.000003340 -0.000146553 -0.000038885 13 6 0.000327838 -0.002419668 0.000921767 14 8 0.000352616 0.001691054 -0.000521905 15 8 -0.000911769 0.001355754 -0.000293760 16 1 0.000098664 -0.000495117 -0.000069360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419668 RMS 0.000655766 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.0041477323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 462.0041477323 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) = -512.300841281 A.U. after 10 cycles Convg = 0.4466D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 149 NOA= 35 NOB= 35 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 4.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 57.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21272 -19.20492 -19.15729 -19.14642 -14.31406 Alpha occ. eigenvalues -- -10.33939 -10.32574 -10.23811 -10.21943 -1.12215 Alpha occ. eigenvalues -- -1.11232 -1.03140 -1.02209 -0.89491 -0.78433 Alpha occ. eigenvalues -- -0.70561 -0.62906 -0.59713 -0.52325 -0.50422 Alpha occ. eigenvalues -- -0.49318 -0.48536 -0.47943 -0.46301 -0.45302 Alpha occ. eigenvalues -- -0.42313 -0.41457 -0.40435 -0.38958 -0.37415 Alpha occ. eigenvalues -- -0.33507 -0.32562 -0.29454 -0.28318 -0.23774 Alpha virt. eigenvalues -- -0.00833 0.00344 0.06082 0.06533 0.10242 Alpha virt. eigenvalues -- 0.12807 0.13310 0.15810 0.17877 0.19934 Alpha virt. eigenvalues -- 0.21211 0.23298 0.26274 0.29305 0.31705 Alpha virt. eigenvalues -- 0.35779 0.39241 0.51133 0.52610 0.54371 Alpha virt. eigenvalues -- 0.55479 0.57722 0.61601 0.62576 0.64726 Alpha virt. eigenvalues -- 0.65412 0.66341 0.70084 0.73626 0.75709 Alpha virt. eigenvalues -- 0.76025 0.78063 0.79000 0.80973 0.81898 Alpha virt. eigenvalues -- 0.86537 0.87023 0.89724 0.91321 0.91619 Alpha virt. eigenvalues -- 0.92151 0.94352 0.95371 0.95702 0.97259 Alpha virt. eigenvalues -- 1.00084 1.01309 1.05812 1.06838 1.08412 Alpha virt. eigenvalues -- 1.17663 1.18877 1.21855 1.25444 1.37219 Alpha virt. eigenvalues -- 1.37970 1.38860 1.42768 1.45389 1.50458 Alpha virt. eigenvalues -- 1.55209 1.59198 1.63222 1.64966 1.69151 Alpha virt. eigenvalues -- 1.71901 1.73915 1.74414 1.76937 1.78822 Alpha virt. eigenvalues -- 1.80156 1.81788 1.83208 1.86391 1.88462 Alpha virt. eigenvalues -- 1.91127 1.92645 1.95687 1.97200 2.04683 Alpha virt. eigenvalues -- 2.06043 2.06986 2.11599 2.14563 2.21226 Alpha virt. eigenvalues -- 2.32902 2.33346 2.36610 2.41536 2.42976 Alpha virt. eigenvalues -- 2.45238 2.48856 2.51887 2.58521 2.62721 Alpha virt. eigenvalues -- 2.66327 2.68846 2.72336 2.76504 2.82234 Alpha virt. eigenvalues -- 2.87334 2.96268 2.98731 3.07368 3.10707 Alpha virt. eigenvalues -- 3.78150 3.82118 3.85218 4.06833 4.12382 Alpha virt. eigenvalues -- 4.20095 4.37264 4.44670 4.65964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.923560 0.313134 -0.032834 0.001388 -0.037840 0.308749 2 C 0.313134 5.059908 0.309676 -0.067405 0.382736 -0.034217 3 C -0.032834 0.309676 4.366147 0.584232 -0.040167 0.005160 4 O 0.001388 -0.067405 0.584232 8.017088 0.002441 -0.000091 5 H -0.037840 0.382736 -0.040167 0.002441 0.551370 -0.004589 6 H 0.308749 -0.034217 0.005160 -0.000091 -0.004589 0.403998 7 H 0.307263 -0.035693 -0.011031 0.000060 0.006208 -0.027453 8 O 0.000406 -0.097423 0.263433 -0.087747 0.003219 0.000045 9 H -0.000496 0.010808 -0.006181 0.011567 -0.000280 0.000024 10 C -0.057038 0.272647 -0.027874 -0.000709 -0.051774 -0.005502 11 H 0.004539 -0.025074 0.001327 0.001722 0.000552 0.000053 12 H -0.001164 -0.028515 -0.004879 -0.000016 0.004890 -0.000252 13 C -0.002679 -0.028538 0.003161 -0.000083 -0.003095 0.002573 14 O -0.010503 0.009227 0.000349 0.000000 0.002675 0.019472 15 O -0.000038 0.002451 -0.000032 0.000000 0.000109 0.000108 16 H 0.000025 -0.000301 0.000002 0.000000 -0.000008 -0.000006 7 8 9 10 11 12 1 N 0.307263 0.000406 -0.000496 -0.057038 0.004539 -0.001164 2 C -0.035693 -0.097423 0.010808 0.272647 -0.025074 -0.028515 3 C -0.011031 0.263433 -0.006181 -0.027874 0.001327 -0.004879 4 O 0.000060 -0.087747 0.011567 -0.000709 0.001722 -0.000016 5 H 0.006208 0.003219 -0.000280 -0.051774 0.000552 0.004890 6 H -0.027453 0.000045 0.000024 -0.005502 0.000053 -0.000252 7 H 0.445384 0.008606 -0.000252 -0.004820 0.000073 0.004554 8 O 0.008606 8.259090 0.216246 0.000426 0.000087 0.004204 9 H -0.000252 0.216246 0.358028 -0.000352 -0.000048 -0.000158 10 C -0.004820 0.000426 -0.000352 5.431401 0.328956 0.346187 11 H 0.000073 0.000087 -0.000048 0.328956 0.546685 -0.023426 12 H 0.004554 0.004204 -0.000158 0.346187 -0.023426 0.530945 13 C 0.000047 0.000001 0.000012 0.321671 -0.023714 -0.022427 14 O 0.000135 0.000000 0.000000 -0.087963 0.001151 0.000544 15 O 0.000005 0.000000 0.000000 -0.097310 0.002407 0.001637 16 H 0.000000 0.000000 0.000000 0.011297 -0.000208 -0.000294 13 14 15 16 1 N -0.002679 -0.010503 -0.000038 0.000025 2 C -0.028538 0.009227 0.002451 -0.000301 3 C 0.003161 0.000349 -0.000032 0.000002 4 O -0.000083 0.000000 0.000000 0.000000 5 H -0.003095 0.002675 0.000109 -0.000008 6 H 0.002573 0.019472 0.000108 -0.000006 7 H 0.000047 0.000135 0.000005 0.000000 8 O 0.000001 0.000000 0.000000 0.000000 9 H 0.000012 0.000000 0.000000 0.000000 10 C 0.321671 -0.087963 -0.097310 0.011297 11 H -0.023714 0.001151 0.002407 -0.000208 12 H -0.022427 0.000544 0.001637 -0.000294 13 C 4.317332 0.564632 0.288471 -0.005858 14 O 0.564632 8.028678 -0.081535 0.010563 15 O 0.288471 -0.081535 8.236275 0.215545 16 H -0.005858 0.010563 0.215545 0.356121 Mulliken atomic charges: 1 1 N -0.716472 2 C -0.043422 3 C 0.589513 4 O -0.462446 5 H 0.183553 6 H 0.331927 7 H 0.306914 8 O -0.570592 9 H 0.411083 10 C -0.379243 11 H 0.184916 12 H 0.188171 13 C 0.588493 14 O -0.457423 15 O -0.568093 16 H 0.413122 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.077631 2 C 0.140131 3 C 0.589513 4 O -0.462446 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.159510 9 H 0.000000 10 C -0.006156 11 H 0.000000 12 H 0.000000 13 C 0.588493 14 O -0.457423 15 O -0.154971 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.489586 2 C 0.297589 3 C 1.045566 4 O -0.697828 5 H -0.011643 6 H 0.203359 7 H 0.158176 8 O -0.671936 9 H 0.280964 10 C -0.088520 11 H -0.001974 12 H 0.013152 13 C 1.092798 14 O -0.700153 15 O -0.711036 16 H 0.281073 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.128051 2 C 0.285946 3 C 1.045566 4 O -0.697828 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.390972 9 H 0.000000 10 C -0.077343 11 H 0.000000 12 H 0.000000 13 C 1.092798 14 O -0.700153 15 O -0.429963 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1414.1185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6003 Y= -0.9520 Z= 2.5999 Tot= 3.1979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8601 YY= -55.8561 ZZ= -52.1901 XY= -0.9659 XZ= -4.9728 YZ= 0.6836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1086 YY= -4.8873 ZZ= -1.2214 XY= -0.9659 XZ= -4.9728 YZ= 0.6836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.1639 YYY= -3.1372 ZZZ= 4.3578 XYY= 2.1520 XXY= -10.8559 XXZ= 24.4390 XZZ= 2.2109 YZZ= 2.8959 YYZ= 5.7912 XYZ= 11.3480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -884.3087 YYYY= -304.2657 ZZZZ= -159.8960 XXXY= -29.6534 XXXZ= -62.9860 YYYX= 22.8004 YYYZ= 8.8251 ZZZX= -11.4752 ZZZY= -0.1163 XXYY= -274.5355 XXZZ= -231.9428 YYZZ= -74.4447 XXYZ= -10.8098 YYXZ= -10.8808 ZZXY= -2.3359 N-N= 4.620041477323D+02 E-N=-2.124454826893D+03 KE= 5.078345250636D+02 Exact polarizability: 68.958 2.779 54.764 -1.741 0.108 50.068 Approx polarizability: 82.840 6.300 87.197 -1.065 -0.293 82.269 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000329243 -0.001417648 0.000012624 2 6 -0.000166277 0.001065785 0.000166513 3 6 0.000569500 0.000924543 0.000644605 4 8 -0.000465027 -0.000965422 -0.000301253 5 1 0.000029661 0.000002386 -0.000022694 6 1 -0.000273516 0.000549785 -0.000182884 7 1 -0.000149115 0.000358616 -0.000039099 8 8 0.000094627 -0.000690184 -0.000237936 9 1 -0.000120784 0.000540993 -0.000086099 10 6 -0.000021587 -0.000214893 0.000156249 11 1 0.000046156 -0.000155144 -0.000102508 12 1 -0.000003815 0.000139895 0.000032755 13 6 -0.000384066 0.002429455 -0.000965559 14 8 -0.000335774 -0.001665544 0.000540659 15 8 0.000949734 -0.001402982 0.000317495 16 1 -0.000098961 0.000500359 0.000067133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429455 RMS 0.000662846 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.0041477323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 462.0041477323 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) = -512.299803567 A.U. after 9 cycles Convg = 0.8134D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 149 NOA= 35 NOB= 35 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 57.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21165 -19.20544 -19.15714 -19.14456 -14.31806 Alpha occ. eigenvalues -- -10.33901 -10.32449 -10.23823 -10.21879 -1.12141 Alpha occ. eigenvalues -- -1.11202 -1.03099 -1.02083 -0.89752 -0.78457 Alpha occ. eigenvalues -- -0.70586 -0.62880 -0.59723 -0.52376 -0.50431 Alpha occ. eigenvalues -- -0.49288 -0.48508 -0.47894 -0.46361 -0.45346 Alpha occ. eigenvalues -- -0.42369 -0.41388 -0.40435 -0.38914 -0.37446 Alpha occ. eigenvalues -- -0.33450 -0.32473 -0.29427 -0.28191 -0.24082 Alpha virt. eigenvalues -- -0.00788 0.00450 0.05984 0.06634 0.10126 Alpha virt. eigenvalues -- 0.12671 0.13135 0.15914 0.17712 0.19755 Alpha virt. eigenvalues -- 0.21231 0.23352 0.26224 0.29351 0.31743 Alpha virt. eigenvalues -- 0.35841 0.39287 0.51132 0.52688 0.54404 Alpha virt. eigenvalues -- 0.55406 0.57791 0.61569 0.62596 0.64755 Alpha virt. eigenvalues -- 0.65456 0.66374 0.70026 0.73623 0.75598 Alpha virt. eigenvalues -- 0.75856 0.78054 0.79058 0.81026 0.81772 Alpha virt. eigenvalues -- 0.86605 0.87049 0.89708 0.91344 0.91655 Alpha virt. eigenvalues -- 0.92010 0.94264 0.95298 0.95692 0.97225 Alpha virt. eigenvalues -- 0.99786 1.01286 1.05979 1.07089 1.08405 Alpha virt. eigenvalues -- 1.17560 1.18754 1.21875 1.25433 1.37226 Alpha virt. eigenvalues -- 1.37969 1.38879 1.42795 1.45336 1.50469 Alpha virt. eigenvalues -- 1.55182 1.59201 1.63262 1.64996 1.69256 Alpha virt. eigenvalues -- 1.71870 1.73883 1.74426 1.76995 1.78879 Alpha virt. eigenvalues -- 1.80204 1.81855 1.83354 1.86369 1.88572 Alpha virt. eigenvalues -- 1.91165 1.92702 1.95736 1.97193 2.04656 Alpha virt. eigenvalues -- 2.06073 2.06849 2.11521 2.14487 2.21177 Alpha virt. eigenvalues -- 2.32854 2.33405 2.36535 2.41479 2.42988 Alpha virt. eigenvalues -- 2.45247 2.48825 2.51711 2.58535 2.62792 Alpha virt. eigenvalues -- 2.66307 2.68893 2.72406 2.76437 2.82270 Alpha virt. eigenvalues -- 2.87343 2.96413 2.98865 3.07437 3.10774 Alpha virt. eigenvalues -- 3.77904 3.82069 3.85179 4.06915 4.12438 Alpha virt. eigenvalues -- 4.20210 4.37325 4.44722 4.65993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.933018 0.309290 -0.032232 0.001381 -0.037483 0.307889 2 C 0.309290 5.061260 0.309831 -0.066994 0.383451 -0.034374 3 C -0.032232 0.309831 4.367787 0.586432 -0.039142 0.005127 4 O 0.001381 -0.066994 0.586432 8.003702 0.002398 -0.000091 5 H -0.037483 0.383451 -0.039142 0.002398 0.539907 -0.004563 6 H 0.307889 -0.034374 0.005127 -0.000091 -0.004563 0.408209 7 H 0.304863 -0.036013 -0.011046 0.000060 0.006218 -0.028079 8 O 0.000457 -0.098046 0.258513 -0.087735 0.003159 0.000042 9 H -0.000497 0.010861 -0.006068 0.011918 -0.000276 0.000025 10 C -0.057073 0.276459 -0.028127 -0.000793 -0.049956 -0.005546 11 H 0.004458 -0.024760 0.001316 0.001699 0.000413 0.000053 12 H -0.001293 -0.029602 -0.004846 -0.000017 0.004866 -0.000239 13 C -0.002642 -0.028563 0.003120 -0.000083 -0.003188 0.002671 14 O -0.010662 0.009342 0.000348 0.000000 0.002659 0.020035 15 O -0.000038 0.002461 -0.000032 0.000000 0.000107 0.000112 16 H 0.000024 -0.000303 0.000002 0.000000 -0.000008 -0.000007 7 8 9 10 11 12 1 N 0.304863 0.000457 -0.000497 -0.057073 0.004458 -0.001293 2 C -0.036013 -0.098046 0.010861 0.276459 -0.024760 -0.029602 3 C -0.011046 0.258513 -0.006068 -0.028127 0.001316 -0.004846 4 O 0.000060 -0.087735 0.011918 -0.000793 0.001699 -0.000017 5 H 0.006218 0.003159 -0.000276 -0.049956 0.000413 0.004866 6 H -0.028079 0.000042 0.000025 -0.005546 0.000053 -0.000239 7 H 0.455715 0.008820 -0.000262 -0.004862 0.000069 0.004733 8 O 0.008820 8.271425 0.215801 0.000533 0.000077 0.004220 9 H -0.000262 0.215801 0.358343 -0.000350 -0.000049 -0.000159 10 C -0.004862 0.000533 -0.000350 5.424599 0.332610 0.344925 11 H 0.000069 0.000077 -0.000049 0.332610 0.530584 -0.023110 12 H 0.004733 0.004220 -0.000159 0.344925 -0.023110 0.540406 13 C 0.000049 0.000003 0.000012 0.321829 -0.023007 -0.022822 14 O 0.000144 0.000000 0.000000 -0.088233 0.001108 0.000606 15 O 0.000004 0.000000 0.000000 -0.097143 0.002365 0.001594 16 H 0.000000 0.000000 0.000000 0.011274 -0.000203 -0.000301 13 14 15 16 1 N -0.002642 -0.010662 -0.000038 0.000024 2 C -0.028563 0.009342 0.002461 -0.000303 3 C 0.003120 0.000348 -0.000032 0.000002 4 O -0.000083 0.000000 0.000000 0.000000 5 H -0.003188 0.002659 0.000107 -0.000008 6 H 0.002671 0.020035 0.000112 -0.000007 7 H 0.000049 0.000144 0.000004 0.000000 8 O 0.000003 0.000000 0.000000 0.000000 9 H 0.000012 0.000000 0.000000 0.000000 10 C 0.321829 -0.088233 -0.097143 0.011274 11 H -0.023007 0.001108 0.002365 -0.000203 12 H -0.022822 0.000606 0.001594 -0.000301 13 C 4.315900 0.563622 0.290373 -0.005887 14 O 0.563622 8.032443 -0.081430 0.010431 15 O 0.290373 -0.081430 8.231282 0.215752 16 H -0.005887 0.010431 0.215752 0.355863 Mulliken atomic charges: 1 1 N -0.719460 2 C -0.044301 3 C 0.589016 4 O -0.451876 5 H 0.191440 6 H 0.328738 7 H 0.299586 8 O -0.577268 9 H 0.410700 10 C -0.380145 11 H 0.196377 12 H 0.181038 13 C 0.588612 14 O -0.460414 15 O -0.565406 16 H 0.413361 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.091135 2 C 0.147139 3 C 0.589016 4 O -0.451876 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.166568 9 H 0.000000 10 C -0.002730 11 H 0.000000 12 H 0.000000 13 C 0.588612 14 O -0.460414 15 O -0.152045 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.488813 2 C 0.294528 3 C 1.041557 4 O -0.684041 5 H -0.005449 6 H 0.200238 7 H 0.150289 8 O -0.677857 9 H 0.280022 10 C -0.089035 11 H 0.007682 12 H 0.008392 13 C 1.094350 14 O -0.704695 15 O -0.708966 16 H 0.281798 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.138286 2 C 0.289079 3 C 1.041557 4 O -0.684041 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.397834 9 H 0.000000 10 C -0.072962 11 H 0.000000 12 H 0.000000 13 C 1.094350 14 O -0.704695 15 O -0.427168 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1414.0859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5952 Y= -1.2152 Z= 2.3589 Tot= 3.0961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7589 YY= -55.9049 ZZ= -52.1987 XY= -0.9341 XZ= -4.7707 YZ= 0.6921 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1953 YY= -4.9507 ZZ= -1.2446 XY= -0.9341 XZ= -4.7707 YZ= 0.6921 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.1386 YYY= -4.2500 ZZZ= 3.6961 XYY= 2.1717 XXY= -11.7341 XXZ= 23.5972 XZZ= 2.1691 YZZ= 2.6852 YYZ= 5.4654 XYZ= 11.2843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.9267 YYYY= -305.0525 ZZZZ= -159.9291 XXXY= -29.6179 XXXZ= -61.5459 YYYX= 22.8488 YYYZ= 8.6796 ZZZX= -10.8440 ZZZY= -0.1287 XXYY= -274.0819 XXZZ= -231.8299 YYZZ= -74.5346 XXYZ= -10.4349 YYXZ= -10.5431 ZZXY= -2.0533 N-N= 4.620041477323D+02 E-N=-2.124452769750D+03 KE= 5.078342634550D+02 Exact polarizability: 68.980 2.817 54.637 -1.739 0.090 50.101 Approx polarizability: 82.895 6.374 86.927 -1.003 -0.302 82.337 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000153660 0.000009390 0.000445137 2 6 -0.000132897 -0.000038192 -0.000356533 3 6 0.000154309 -0.000733100 -0.002809090 4 8 0.000460855 0.000570782 0.001509224 5 1 -0.000035547 0.000027354 0.000120378 6 1 -0.000063967 0.000107048 -0.000334621 7 1 0.000063424 -0.000143348 0.000002761 8 8 -0.000662921 0.000124641 0.002021426 9 1 0.000038036 0.000037159 -0.000596124 10 6 -0.000045015 -0.000099346 -0.000143950 11 1 0.000001968 0.000075324 -0.000129588 12 1 -0.000025995 0.000019626 0.000118152 13 6 -0.000075293 0.000907927 -0.000953190 14 8 -0.000206620 -0.000485428 0.000870675 15 8 0.000425098 -0.000300204 0.000842032 16 1 -0.000049096 -0.000079633 -0.000606691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809090 RMS 0.000659955 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.0041477323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 462.0041477323 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) = -512.303668728 A.U. after 10 cycles Convg = 0.4046D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 149 NOA= 35 NOB= 35 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 5.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 57.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21079 -19.20306 -19.15769 -19.14606 -14.31696 Alpha occ. eigenvalues -- -10.33917 -10.32543 -10.23948 -10.21762 -1.12108 Alpha occ. eigenvalues -- -1.11101 -1.03116 -1.02129 -0.89695 -0.78382 Alpha occ. eigenvalues -- -0.70549 -0.62750 -0.59649 -0.52306 -0.50462 Alpha occ. eigenvalues -- -0.49283 -0.48441 -0.47935 -0.46310 -0.45292 Alpha occ. eigenvalues -- -0.42314 -0.41371 -0.40389 -0.38898 -0.37462 Alpha occ. eigenvalues -- -0.33448 -0.32456 -0.29495 -0.28330 -0.24056 Alpha virt. eigenvalues -- -0.00784 0.00370 0.06358 0.06763 0.10472 Alpha virt. eigenvalues -- 0.12712 0.13229 0.15962 0.17808 0.19730 Alpha virt. eigenvalues -- 0.21235 0.23352 0.26216 0.29307 0.31737 Alpha virt. eigenvalues -- 0.35740 0.39237 0.51186 0.52736 0.54436 Alpha virt. eigenvalues -- 0.55371 0.57805 0.61578 0.62554 0.64725 Alpha virt. eigenvalues -- 0.65451 0.66318 0.69989 0.73672 0.75674 Alpha virt. eigenvalues -- 0.76122 0.78172 0.79050 0.80998 0.81705 Alpha virt. eigenvalues -- 0.86465 0.86882 0.89911 0.91493 0.91702 Alpha virt. eigenvalues -- 0.92156 0.94427 0.95447 0.95836 0.97153 Alpha virt. eigenvalues -- 0.99935 1.01377 1.05827 1.06849 1.08327 Alpha virt. eigenvalues -- 1.17523 1.18777 1.21953 1.25571 1.37272 Alpha virt. eigenvalues -- 1.37972 1.38886 1.42812 1.45364 1.50485 Alpha virt. eigenvalues -- 1.55217 1.59166 1.63237 1.65015 1.69360 Alpha virt. eigenvalues -- 1.71943 1.73997 1.74432 1.76959 1.78817 Alpha virt. eigenvalues -- 1.80125 1.81779 1.83259 1.86370 1.88444 Alpha virt. eigenvalues -- 1.91128 1.92713 1.95742 1.97217 2.04653 Alpha virt. eigenvalues -- 2.06030 2.06887 2.11454 2.14564 2.21197 Alpha virt. eigenvalues -- 2.32932 2.33476 2.36635 2.41537 2.42962 Alpha virt. eigenvalues -- 2.45313 2.48916 2.51757 2.58503 2.62732 Alpha virt. eigenvalues -- 2.66300 2.68825 2.72465 2.76536 2.82260 Alpha virt. eigenvalues -- 2.87357 2.96211 2.98688 3.07409 3.10747 Alpha virt. eigenvalues -- 3.78026 3.82152 3.85355 4.06830 4.12420 Alpha virt. eigenvalues -- 4.20109 4.37267 4.44752 4.65917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.933801 0.310387 -0.032561 0.001388 -0.038832 0.307488 2 C 0.310387 5.060754 0.310652 -0.067722 0.380556 -0.034490 3 C -0.032561 0.310652 4.362124 0.584055 -0.040302 0.005178 4 O 0.001388 -0.067722 0.584055 8.019785 0.002601 -0.000092 5 H -0.038832 0.380556 -0.040302 0.002601 0.563547 -0.004631 6 H 0.307488 -0.034490 0.005178 -0.000092 -0.004631 0.409654 7 H 0.308344 -0.035474 -0.010698 0.000064 0.006213 -0.027410 8 O 0.000475 -0.098159 0.266662 -0.087787 0.003283 0.000049 9 H -0.000478 0.010696 -0.006183 0.011153 -0.000282 0.000024 10 C -0.056737 0.276289 -0.028243 -0.000833 -0.051447 -0.005620 11 H 0.004497 -0.025901 0.001350 0.001732 0.000481 0.000055 12 H -0.001267 -0.028812 -0.004737 -0.000017 0.004873 -0.000241 13 C -0.002719 -0.028235 0.003097 -0.000083 -0.003221 0.002507 14 O -0.010670 0.009269 0.000352 0.000000 0.002841 0.020017 15 O -0.000039 0.002486 -0.000032 0.000000 0.000108 0.000110 16 H 0.000024 -0.000305 0.000002 0.000000 -0.000009 -0.000007 7 8 9 10 11 12 1 N 0.308344 0.000475 -0.000478 -0.056737 0.004497 -0.001267 2 C -0.035474 -0.098159 0.010696 0.276289 -0.025901 -0.028812 3 C -0.010698 0.266662 -0.006183 -0.028243 0.001350 -0.004737 4 O 0.000064 -0.087787 0.011153 -0.000833 0.001732 -0.000017 5 H 0.006213 0.003283 -0.000282 -0.051447 0.000481 0.004873 6 H -0.027410 0.000049 0.000024 -0.005620 0.000055 -0.000241 7 H 0.439416 0.008647 -0.000255 -0.004434 0.000063 0.004405 8 O 0.008647 8.252596 0.217737 0.000511 0.000066 0.004137 9 H -0.000255 0.217737 0.353004 -0.000338 -0.000047 -0.000154 10 C -0.004434 0.000511 -0.000338 5.422533 0.331357 0.348600 11 H 0.000063 0.000066 -0.000047 0.331357 0.538152 -0.022224 12 H 0.004405 0.004137 -0.000154 0.348600 -0.022224 0.517705 13 C 0.000045 0.000001 0.000012 0.322798 -0.023236 -0.021824 14 O 0.000138 0.000000 0.000000 -0.088617 0.001197 0.000575 15 O 0.000004 0.000000 0.000000 -0.096752 0.002235 0.001485 16 H 0.000000 0.000000 0.000000 0.011271 -0.000209 -0.000287 13 14 15 16 1 N -0.002719 -0.010670 -0.000039 0.000024 2 C -0.028235 0.009269 0.002486 -0.000305 3 C 0.003097 0.000352 -0.000032 0.000002 4 O -0.000083 0.000000 0.000000 0.000000 5 H -0.003221 0.002841 0.000108 -0.000009 6 H 0.002507 0.020017 0.000110 -0.000007 7 H 0.000045 0.000138 0.000004 0.000000 8 O 0.000001 0.000000 0.000000 0.000000 9 H 0.000012 0.000000 0.000000 0.000000 10 C 0.322798 -0.088617 -0.096752 0.011271 11 H -0.023236 0.001197 0.002235 -0.000209 12 H -0.021824 0.000575 0.001485 -0.000287 13 C 4.313770 0.561778 0.293598 -0.005911 14 O 0.561778 8.041526 -0.081361 0.010266 15 O 0.293598 -0.081361 8.222858 0.215720 16 H -0.005911 0.010266 0.215720 0.356614 Mulliken atomic charges: 1 1 N -0.723101 2 C -0.041992 3 C 0.589283 4 O -0.464243 5 H 0.174222 6 H 0.327410 7 H 0.310931 8 O -0.568217 9 H 0.415112 10 C -0.380338 11 H 0.190432 12 H 0.197780 13 C 0.587625 14 O -0.467312 15 O -0.560421 16 H 0.412830 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.084760 2 C 0.132230 3 C 0.589283 4 O -0.464243 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.153105 9 H 0.000000 10 C 0.007874 11 H 0.000000 12 H 0.000000 13 C 0.587625 14 O -0.467312 15 O -0.147591 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.495365 2 C 0.298261 3 C 1.047196 4 O -0.700857 5 H -0.018458 6 H 0.199445 7 H 0.162106 8 O -0.672138 9 H 0.286766 10 C -0.093353 11 H 0.004249 12 H 0.020991 13 C 1.097145 14 O -0.713337 15 O -0.704178 16 H 0.281526 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.133815 2 C 0.279803 3 C 1.047196 4 O -0.700857 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.385372 9 H 0.000000 10 C -0.068113 11 H 0.000000 12 H 0.000000 13 C 1.097145 14 O -0.713337 15 O -0.422652 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1414.0284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5787 Y= -1.2142 Z= 2.8398 Tot= 3.4686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7058 YY= -55.9125 ZZ= -52.1670 XY= -1.1286 XZ= -4.9943 YZ= 0.6929 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2226 YY= -4.9841 ZZ= -1.2386 XY= -1.1286 XZ= -4.9943 YZ= 0.6929 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.9182 YYY= -4.1201 ZZZ= 5.0117 XYY= 2.1982 XXY= -11.8231 XXZ= 25.4025 XZZ= 2.1668 YZZ= 2.6976 YYZ= 6.0512 XYZ= 11.3700 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.5056 YYYY= -305.0039 ZZZZ= -159.8201 XXXY= -30.9189 XXXZ= -63.2436 YYYX= 22.3525 YYYZ= 8.9266 ZZZX= -11.7534 ZZZY= -0.1147 XXYY= -274.1775 XXZZ= -231.7070 YYZZ= -74.3786 XXYZ= -11.0423 YYXZ= -10.7386 ZZXY= -2.5096 N-N= 4.620041477323D+02 E-N=-2.124471259975D+03 KE= 5.078317494179D+02 Exact polarizability: 68.894 2.772 54.653 -1.699 0.107 50.021 Approx polarizability: 82.805 6.250 86.912 -1.014 -0.244 82.190 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000147232 -0.000067598 -0.000469865 2 6 0.000121413 0.000123919 0.000381229 3 6 -0.000149758 0.000711214 0.002747319 4 8 -0.000460593 -0.000559174 -0.001512237 5 1 0.000036233 -0.000023186 -0.000143615 6 1 0.000063669 -0.000089265 0.000347740 7 1 -0.000074448 0.000124678 0.000025887 8 8 0.000654530 -0.000106407 -0.001974634 9 1 -0.000058665 -0.000043189 0.000595954 10 6 0.000093266 0.000067930 0.000141405 11 1 -0.000003568 -0.000065033 0.000117515 12 1 0.000020151 -0.000023198 -0.000101295 13 6 0.000027122 -0.000887605 0.000910987 14 8 0.000219417 0.000485557 -0.000856226 15 8 -0.000388573 0.000267105 -0.000814354 16 1 0.000047036 0.000084251 0.000604189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747319 RMS 0.000647827 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.3734891468D-04 Isotropic polarizability= 57.88 Bohr**3. 1 2 3 1 0.689451D+02 2 0.279387D+01 0.546463D+02 3 -0.171827D+01 0.989581D-01 0.500600D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.6622654028D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 43 D= 2.5432500588D-03 Max difference in off-diagonal hyperpolarizabilities= 7.5874060073D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.568858D+02 K= 2 block: 1 2 1 -0.100479D+02 2 0.741022D+01 -0.603378D+02 K= 3 block: 1 2 3 1 0.227221D+02 2 0.120829D+02 -0.438534D+01 3 -0.105930D+02 -0.441228D+01 0.211493D+02 Full mass-weighted force constant matrix: Low frequencies --- -16.0671 -9.6589 -0.0011 -0.0005 0.0000 5.2200 Low frequencies --- 31.5981 40.4600 90.9599 Diagonal vibrational polarizability: 41.8888368 27.4560947 34.9626229 Diagonal vibrational hyperpolarizability: -12.2613145 165.4460740 380.7812476 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 -- 31.5127 40.3400 90.9436 Red. masses -- 11.3269 6.6579 3.3234 Frc consts -- 0.0066 0.0064 0.0162 IR Inten -- 1.0880 0.1034 1.4286 Raman Activ -- 2.0075 0.2999 0.7082 Depolar (P) -- 0.7495 0.7385 0.7476 Depolar (U) -- 0.8568 0.8496 0.8556 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 -0.11 0.05 -0.02 0.32 0.07 -0.06 -0.01 2 6 0.01 -0.07 -0.06 0.00 0.07 0.09 -0.03 -0.02 -0.11 3 6 -0.02 0.01 -0.02 0.01 0.03 0.00 -0.03 0.01 0.01 4 8 -0.28 0.40 -0.13 0.14 -0.07 -0.03 -0.09 -0.05 0.10 5 1 0.01 -0.10 -0.06 -0.01 0.26 0.09 -0.14 0.05 -0.13 6 1 -0.03 -0.01 -0.20 0.04 0.01 0.34 0.09 -0.10 -0.02 7 1 0.09 -0.01 -0.09 0.09 -0.18 0.33 0.11 -0.12 -0.01 8 8 0.26 -0.36 0.14 -0.14 0.08 -0.07 0.06 0.09 0.03 9 1 0.19 -0.23 0.16 -0.11 0.02 -0.13 0.07 0.08 0.13 10 6 0.01 -0.02 0.00 -0.01 -0.06 -0.11 -0.02 -0.12 -0.28 11 1 0.05 -0.04 0.03 -0.03 0.02 -0.31 0.07 -0.02 -0.57 12 1 -0.02 0.00 0.00 0.03 -0.27 -0.12 -0.11 -0.42 -0.32 13 6 0.00 0.00 0.02 -0.01 -0.03 -0.09 0.00 0.01 -0.01 14 8 -0.02 -0.11 -0.21 -0.04 -0.14 -0.34 0.02 0.08 0.13 15 8 0.03 0.16 0.33 0.01 0.14 0.22 -0.01 0.05 0.09 16 1 0.02 0.16 0.30 0.01 0.13 0.16 0.00 0.12 0.27 4 5 6 A A A Frequencies -- 142.6329 227.6026 270.7205 Red. masses -- 5.4979 7.2927 2.7905 Frc consts -- 0.0659 0.2226 0.1205 IR Inten -- 1.0118 2.1547 6.2605 Raman Activ -- 0.8530 0.5855 0.4541 Depolar (P) -- 0.7391 0.3356 0.6796 Depolar (U) -- 0.8500 0.5026 0.8093 Atom AN X Y Z X Y Z X Y Z 1 7 0.10 -0.19 -0.01 0.28 0.06 -0.04 -0.18 -0.06 0.08 2 6 0.06 -0.22 0.07 0.06 0.06 -0.02 0.04 -0.01 -0.06 3 6 -0.05 -0.01 0.00 0.11 0.06 -0.04 0.06 0.00 -0.09 4 8 -0.13 0.13 -0.05 0.19 -0.03 -0.02 -0.05 -0.01 0.01 5 1 0.09 -0.27 0.07 0.14 0.00 -0.01 0.16 0.06 -0.03 6 1 0.11 -0.23 -0.03 0.35 -0.12 -0.07 -0.14 0.02 0.51 7 1 0.09 -0.12 -0.01 0.29 0.11 -0.04 -0.65 -0.18 0.00 8 8 -0.15 0.15 -0.06 0.19 -0.04 0.01 0.21 0.13 -0.05 9 1 -0.26 0.38 -0.15 0.26 -0.18 0.09 0.18 0.20 0.11 10 6 0.09 -0.17 0.12 -0.15 -0.10 0.07 0.00 -0.01 0.04 11 1 0.16 -0.19 0.16 -0.21 -0.08 0.05 -0.02 -0.03 0.10 12 1 0.12 -0.12 0.12 -0.23 -0.07 0.06 -0.04 0.07 0.04 13 6 0.03 0.00 0.03 -0.22 -0.05 0.06 -0.01 -0.03 0.02 14 8 -0.15 0.06 0.02 -0.42 0.00 0.04 -0.06 -0.03 -0.01 15 8 0.21 0.13 -0.08 -0.08 0.06 -0.04 0.02 -0.01 0.00 16 1 0.14 0.28 -0.15 -0.14 0.16 -0.10 0.01 0.01 -0.04 7 8 9 A A A Frequencies -- 329.3268 363.1292 416.6146 Red. masses -- 3.4188 1.2475 5.6606 Frc consts -- 0.2185 0.0969 0.5789 IR Inten -- 5.4646 45.1321 1.1121 Raman Activ -- 0.7722 2.0032 2.4325 Depolar (P) -- 0.6765 0.7116 0.2670 Depolar (U) -- 0.8071 0.8315 0.4215 Atom AN X Y Z X Y Z X Y Z 1 7 0.18 -0.13 0.13 -0.09 -0.01 0.05 -0.09 -0.16 -0.07 2 6 -0.01 -0.06 -0.06 0.00 0.00 0.01 0.07 -0.19 0.09 3 6 -0.04 -0.05 -0.08 0.02 -0.01 -0.02 0.14 -0.04 0.13 4 8 -0.12 -0.08 0.00 0.00 0.00 -0.02 0.21 0.15 -0.05 5 1 0.04 0.01 -0.05 0.02 0.06 0.02 -0.01 -0.27 0.07 6 1 0.21 -0.22 0.05 -0.33 0.27 -0.57 -0.16 -0.01 -0.07 7 1 0.37 -0.30 0.16 0.65 -0.08 0.16 -0.19 -0.04 -0.09 8 8 0.06 0.02 -0.06 0.05 0.04 -0.02 0.01 0.06 0.08 9 1 0.06 0.03 0.05 0.03 0.09 0.02 -0.15 0.37 -0.06 10 6 -0.01 0.11 0.08 0.00 -0.01 0.01 0.08 -0.06 -0.02 11 1 0.08 -0.03 0.43 -0.01 0.00 0.00 0.23 -0.01 -0.19 12 1 0.01 0.48 0.11 -0.01 -0.02 0.00 0.17 -0.26 -0.03 13 6 -0.03 0.12 -0.02 0.00 -0.01 0.01 -0.06 0.14 -0.06 14 8 0.09 0.07 -0.04 -0.02 -0.01 0.01 0.01 0.12 -0.06 15 8 -0.16 0.01 0.00 0.01 -0.01 0.00 -0.30 -0.03 0.02 16 1 -0.10 -0.13 0.03 0.01 0.00 -0.01 -0.15 -0.32 0.16 10 11 12 A A A Frequencies -- 506.9362 565.3809 595.6213 Red. masses -- 1.8118 3.0591 3.1351 Frc consts -- 0.2743 0.5761 0.6553 IR Inten -- 6.7188 43.7588 82.9244 Raman Activ -- 1.9615 3.3219 1.4865 Depolar (P) -- 0.6437 0.6763 0.4758 Depolar (U) -- 0.7833 0.8069 0.6448 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.05 0.01 -0.02 -0.13 -0.01 0.02 0.08 -0.01 2 6 -0.03 -0.01 -0.07 -0.12 -0.03 -0.11 -0.11 -0.03 0.19 3 6 0.01 0.03 0.04 -0.05 0.06 0.04 -0.10 -0.07 -0.04 4 8 0.08 0.04 -0.01 0.14 0.04 -0.07 0.01 -0.05 -0.14 5 1 -0.13 0.01 -0.08 -0.21 -0.06 -0.13 -0.01 -0.06 0.20 6 1 -0.04 -0.01 0.01 -0.01 -0.16 0.00 0.11 -0.13 -0.05 7 1 0.03 -0.15 0.02 0.06 -0.28 0.01 -0.05 0.34 -0.02 8 8 -0.03 0.01 0.04 0.00 0.05 0.09 0.11 0.05 0.03 9 1 -0.01 -0.04 0.02 0.13 -0.20 0.29 -0.03 0.36 0.36 10 6 -0.01 0.02 -0.05 -0.13 0.02 0.00 -0.08 -0.08 0.06 11 1 -0.21 -0.14 0.44 0.01 0.00 0.00 -0.15 -0.04 -0.05 12 1 0.16 0.53 0.01 -0.37 0.05 -0.03 0.15 -0.21 0.08 13 6 0.00 -0.10 -0.16 -0.04 0.04 0.14 -0.06 -0.03 -0.10 14 8 -0.02 0.01 0.06 0.11 -0.08 0.00 0.13 -0.02 0.03 15 8 0.03 0.01 0.02 0.06 0.08 -0.04 -0.01 0.08 -0.05 16 1 0.03 0.27 0.49 -0.06 0.06 -0.62 -0.07 0.42 0.31 13 14 15 A A A Frequencies -- 617.1576 657.9057 691.1143 Red. masses -- 1.2757 3.2917 1.5801 Frc consts -- 0.2863 0.8395 0.4447 IR Inten -- 79.3423 27.3517 88.2589 Raman Activ -- 5.2683 4.8013 2.2541 Depolar (P) -- 0.7478 0.3086 0.7174 Depolar (U) -- 0.8557 0.4717 0.8355 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.02 0.01 -0.02 -0.03 0.00 0.00 -0.02 0.00 2 6 -0.02 0.03 -0.04 0.11 0.00 -0.02 -0.01 0.00 -0.04 3 6 0.03 -0.08 0.03 0.13 0.07 0.00 -0.01 0.00 0.01 4 8 0.01 0.00 -0.01 -0.03 0.03 0.16 0.01 0.00 -0.01 5 1 -0.09 0.04 -0.05 0.22 -0.01 0.00 -0.03 -0.01 -0.04 6 1 0.06 -0.05 0.05 -0.13 0.19 -0.04 0.02 -0.05 0.02 7 1 0.03 -0.05 0.01 -0.03 -0.04 -0.01 0.03 -0.09 0.01 8 8 0.02 -0.05 0.03 -0.03 -0.07 -0.09 -0.01 0.00 0.02 9 1 -0.42 0.82 -0.24 -0.09 0.03 -0.56 -0.02 0.03 0.04 10 6 -0.02 0.06 -0.04 -0.10 -0.07 0.05 0.00 0.06 0.03 11 1 -0.04 0.04 0.01 -0.12 -0.05 -0.02 0.14 0.11 -0.14 12 1 -0.09 0.10 -0.04 -0.14 -0.10 0.04 -0.19 -0.12 -0.01 13 6 -0.01 -0.01 0.03 -0.12 -0.01 0.01 0.02 0.06 0.13 14 8 -0.02 -0.02 0.01 0.15 -0.09 0.03 -0.03 -0.02 -0.06 15 8 0.02 0.00 0.01 -0.06 0.13 -0.09 0.02 -0.07 -0.08 16 1 0.00 -0.02 -0.16 -0.18 0.55 0.13 0.06 0.35 0.84 16 17 18 A A A Frequencies -- 767.0232 848.6766 884.5105 Red. masses -- 4.6553 3.1331 3.2920 Frc consts -- 1.6137 1.3296 1.5175 IR Inten -- 46.7514 21.5290 98.9824 Raman Activ -- 2.2713 3.9949 9.8507 Depolar (P) -- 0.3007 0.5697 0.0964 Depolar (U) -- 0.4624 0.7259 0.1758 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.06 -0.01 0.04 0.03 0.02 -0.07 0.24 0.03 2 6 -0.02 0.01 -0.03 0.22 0.04 -0.10 -0.05 -0.03 -0.14 3 6 -0.20 0.40 -0.14 -0.08 -0.05 -0.04 0.05 -0.08 0.04 4 8 0.07 -0.10 0.04 -0.03 -0.06 -0.10 0.01 0.03 0.00 5 1 0.17 -0.02 0.00 0.30 0.13 -0.09 -0.11 0.02 -0.14 6 1 -0.13 0.16 -0.06 -0.22 0.59 0.01 0.20 -0.20 0.26 7 1 -0.05 -0.07 -0.02 -0.17 0.03 -0.02 0.31 -0.29 0.11 8 8 0.04 -0.12 0.07 -0.08 0.02 0.17 -0.02 0.02 0.01 9 1 -0.30 0.57 -0.16 -0.09 0.06 0.38 0.01 -0.04 -0.04 10 6 0.00 -0.16 0.08 0.12 -0.04 -0.03 -0.01 -0.28 0.04 11 1 0.07 -0.17 0.11 0.18 -0.10 0.11 0.16 -0.44 0.39 12 1 0.06 -0.10 0.09 0.06 0.13 -0.03 -0.13 0.12 0.05 13 6 0.07 0.05 -0.03 -0.05 -0.02 0.05 0.04 0.07 0.05 14 8 0.01 0.08 -0.04 0.00 -0.07 0.03 0.04 0.04 -0.05 15 8 0.01 -0.04 0.02 -0.08 0.06 -0.04 -0.02 0.00 -0.02 16 1 0.11 -0.25 0.11 -0.14 0.19 -0.08 0.07 -0.16 0.10 19 20 21 A A A Frequencies -- 903.2032 922.9207 1059.1930 Red. masses -- 1.5631 2.5719 3.2008 Frc consts -- 0.7513 1.2907 2.1157 IR Inten -- 136.5350 25.2482 41.0751 Raman Activ -- 2.0351 6.2710 2.4180 Depolar (P) -- 0.5488 0.2337 0.6083 Depolar (U) -- 0.7087 0.3789 0.7564 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 -0.06 0.03 -0.01 0.02 0.02 0.06 -0.08 0.02 2 6 -0.03 0.03 0.02 -0.12 -0.03 0.05 -0.18 0.19 -0.17 3 6 0.03 -0.05 0.02 -0.03 0.08 0.01 0.03 -0.07 0.05 4 8 -0.01 0.01 0.00 0.02 0.00 0.03 0.00 0.03 0.00 5 1 -0.13 0.16 0.01 -0.36 0.08 0.02 -0.24 0.09 -0.18 6 1 -0.22 0.41 -0.24 0.03 -0.12 -0.08 -0.15 0.27 -0.14 7 1 -0.36 0.53 -0.06 -0.06 0.28 0.01 -0.19 0.01 -0.05 8 8 0.01 0.01 -0.02 0.05 -0.02 -0.08 0.00 0.01 -0.02 9 1 0.02 -0.01 -0.02 0.03 0.02 -0.09 0.00 0.01 -0.06 10 6 -0.09 -0.09 -0.05 0.21 0.00 -0.12 0.10 -0.04 0.22 11 1 -0.08 -0.19 0.21 0.49 -0.18 0.27 0.45 0.05 -0.17 12 1 -0.22 0.26 -0.04 0.33 0.28 -0.08 0.17 -0.50 0.19 13 6 0.02 0.06 0.05 -0.05 0.00 0.13 -0.02 -0.05 -0.11 14 8 0.01 0.04 -0.04 -0.03 -0.10 0.02 0.00 0.00 0.03 15 8 0.03 -0.04 0.00 -0.06 0.03 -0.04 -0.02 0.01 0.01 16 1 0.07 -0.10 0.07 -0.15 0.23 -0.09 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1108.2127 1154.5917 1176.2104 Red. masses -- 1.9161 2.0009 2.0629 Frc consts -- 1.3865 1.5716 1.6815 IR Inten -- 110.2017 113.0482 187.6979 Raman Activ -- 4.2076 3.7216 2.4254 Depolar (P) -- 0.6678 0.7068 0.6721 Depolar (U) -- 0.8008 0.8282 0.8039 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.10 0.05 -0.01 0.05 0.06 0.01 -0.03 -0.04 2 6 0.03 -0.15 -0.04 -0.03 -0.14 -0.05 -0.01 0.10 0.03 3 6 -0.08 0.02 0.07 0.06 0.02 -0.08 0.01 -0.03 0.01 4 8 0.02 0.01 0.02 -0.01 -0.02 -0.02 0.00 0.01 0.00 5 1 -0.32 -0.52 -0.11 0.21 0.11 0.00 0.20 -0.06 0.05 6 1 -0.16 0.60 0.15 0.04 -0.15 -0.12 -0.01 0.07 0.08 7 1 -0.10 -0.14 0.02 -0.03 0.42 0.05 0.05 -0.32 -0.03 8 8 0.03 -0.02 -0.10 -0.01 0.03 0.11 0.00 0.00 -0.01 9 1 0.00 0.05 0.21 0.03 -0.12 -0.43 -0.01 0.02 0.07 10 6 -0.03 0.05 0.02 -0.03 0.05 0.01 -0.03 -0.04 -0.04 11 1 0.15 0.06 -0.08 0.56 -0.01 -0.02 -0.02 -0.08 0.09 12 1 -0.08 -0.07 0.00 -0.20 -0.04 -0.03 0.66 -0.01 0.06 13 6 -0.04 0.00 -0.04 -0.09 0.01 -0.08 -0.15 0.10 0.04 14 8 0.00 0.01 0.00 0.01 0.03 0.00 0.03 0.05 -0.04 15 8 0.03 -0.03 0.02 0.05 -0.07 0.04 0.07 -0.14 0.05 16 1 -0.04 0.11 -0.05 -0.11 0.25 -0.12 -0.21 0.45 -0.21 25 26 27 A A A Frequencies -- 1223.7453 1275.4108 1307.7433 Red. masses -- 1.4183 1.4741 1.3923 Frc consts -- 1.2514 1.4128 1.4029 IR Inten -- 92.1139 19.1708 4.9920 Raman Activ -- 8.3581 1.8064 2.7446 Depolar (P) -- 0.7354 0.5475 0.7351 Depolar (U) -- 0.8475 0.7076 0.8473 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.02 -0.02 0.00 0.02 0.05 -0.01 0.01 0.04 2 6 0.07 0.03 0.01 -0.05 -0.07 -0.12 0.02 -0.05 -0.08 3 6 -0.04 0.00 0.05 -0.03 -0.02 0.04 -0.01 0.01 0.01 4 8 0.02 0.03 0.04 0.03 0.03 0.04 0.00 0.00 0.00 5 1 0.11 0.40 0.04 0.65 0.06 0.00 -0.19 0.08 -0.11 6 1 0.08 -0.24 -0.02 0.01 -0.11 -0.13 0.04 -0.17 -0.10 7 1 0.07 0.09 0.00 -0.05 0.32 0.04 -0.02 0.30 0.04 8 8 -0.01 -0.04 -0.09 -0.01 -0.02 -0.04 0.00 0.00 -0.01 9 1 -0.07 0.15 0.56 -0.04 0.07 0.26 0.00 0.01 0.03 10 6 0.01 -0.01 0.02 -0.05 0.03 -0.02 0.09 -0.02 0.05 11 1 0.35 -0.06 0.03 -0.08 0.03 -0.03 -0.65 0.13 -0.12 12 1 -0.46 0.06 -0.04 0.48 -0.08 0.04 -0.03 -0.04 0.03 13 6 -0.04 -0.01 -0.06 0.00 0.01 0.03 0.05 -0.01 0.03 14 8 0.01 0.03 0.00 0.00 -0.03 0.01 0.00 0.05 -0.03 15 8 0.01 -0.03 0.02 0.01 0.03 -0.02 -0.03 -0.04 0.02 16 1 -0.07 0.14 -0.06 0.12 -0.22 0.10 -0.27 0.46 -0.21 28 29 30 A A A Frequencies -- 1362.1831 1371.3574 1418.7918 Red. masses -- 1.4916 2.1027 1.8291 Frc consts -- 1.6307 2.3299 2.1694 IR Inten -- 1.4025 45.7403 73.6972 Raman Activ -- 2.5164 1.9019 5.5415 Depolar (P) -- 0.7468 0.7487 0.7346 Depolar (U) -- 0.8550 0.8563 0.8470 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 -0.02 -0.01 -0.01 -0.03 0.01 0.01 -0.03 2 6 -0.10 0.03 0.03 0.09 -0.02 -0.02 0.02 -0.06 0.01 3 6 -0.05 -0.03 0.06 -0.19 -0.02 0.19 0.02 0.00 -0.03 4 8 0.01 0.01 -0.01 0.01 -0.02 -0.06 0.00 0.00 0.01 5 1 0.68 -0.20 0.15 -0.05 0.59 -0.01 -0.24 0.54 0.00 6 1 -0.05 0.18 0.06 0.02 0.00 0.11 -0.03 0.16 0.08 7 1 -0.02 -0.20 -0.02 0.06 0.02 -0.01 0.00 -0.13 -0.03 8 8 0.03 0.01 -0.01 0.08 0.03 -0.02 -0.01 0.00 0.00 9 1 0.04 -0.05 -0.23 0.12 -0.16 -0.68 -0.01 0.02 0.08 10 6 0.03 0.00 -0.03 -0.01 0.00 0.02 -0.15 0.04 0.00 11 1 0.05 -0.05 0.07 -0.04 0.03 -0.03 0.29 -0.10 0.20 12 1 -0.35 0.07 -0.07 0.09 -0.03 0.04 0.39 -0.31 0.05 13 6 0.11 -0.05 0.01 -0.05 0.02 -0.01 0.18 -0.06 0.03 14 8 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.02 0.02 -0.01 15 8 -0.04 -0.01 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 16 1 -0.19 0.31 -0.14 0.08 -0.13 0.06 -0.18 0.29 -0.14 31 32 33 A A A Frequencies -- 1442.0289 1483.3024 1684.4944 Red. masses -- 1.6754 1.1079 1.0953 Frc consts -- 2.0526 1.4362 1.8311 IR Inten -- 22.6886 25.5103 34.8279 Raman Activ -- 6.0297 8.9298 6.2846 Depolar (P) -- 0.5415 0.7070 0.7352 Depolar (U) -- 0.7026 0.8283 0.8474 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.03 -0.05 -0.01 -0.01 0.01 -0.02 -0.06 -0.04 2 6 -0.12 -0.12 0.03 0.02 0.02 -0.01 -0.02 0.01 -0.01 3 6 0.05 0.00 -0.06 -0.01 0.00 0.01 0.01 0.00 -0.01 4 8 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.12 0.67 0.11 0.01 -0.11 -0.02 0.01 -0.06 -0.01 6 1 -0.07 0.36 0.14 0.01 -0.06 -0.02 -0.01 0.25 0.67 7 1 -0.02 -0.34 -0.06 0.00 0.06 0.01 0.50 0.47 0.07 8 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.03 0.12 0.00 -0.01 -0.01 -0.01 0.01 0.03 10 6 0.10 0.01 0.01 0.03 0.06 -0.04 0.00 0.00 0.00 11 1 -0.36 0.07 0.00 -0.17 -0.20 0.65 -0.01 0.00 0.00 12 1 -0.17 -0.05 -0.03 -0.16 -0.66 -0.10 0.01 0.00 0.00 13 6 -0.07 0.04 -0.01 -0.03 0.00 0.00 0.01 0.01 0.00 14 8 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 15 8 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.07 -0.11 0.05 0.03 -0.05 0.02 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1833.9753 1859.1109 3053.7867 Red. masses -- 9.2443 9.8624 1.0606 Frc consts -- 18.3194 20.0837 5.8273 IR Inten -- 247.7925 271.8572 6.0938 Raman Activ -- 4.5752 5.8414 88.6264 Depolar (P) -- 0.3242 0.3026 0.0779 Depolar (U) -- 0.4896 0.4646 0.1446 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.02 0.00 -0.06 -0.04 -0.02 0.00 0.00 -0.01 3 6 0.01 0.01 0.03 0.40 0.38 0.46 0.00 0.00 0.00 4 8 -0.01 -0.01 -0.02 -0.23 -0.24 -0.31 0.00 0.00 0.00 5 1 0.03 -0.02 -0.01 0.20 0.12 0.05 -0.01 0.00 0.06 6 1 0.02 -0.13 -0.13 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.08 -0.05 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.03 -0.03 -0.05 0.00 0.00 0.00 9 1 0.00 0.01 0.02 -0.06 0.12 0.44 0.00 0.00 0.00 10 6 -0.03 -0.04 0.02 0.00 0.01 0.00 -0.01 -0.06 0.04 11 1 -0.16 -0.05 0.11 0.03 0.01 0.01 0.08 0.63 0.26 12 1 -0.12 -0.10 -0.01 0.00 -0.01 0.00 0.09 0.03 -0.72 13 6 0.24 0.58 -0.29 -0.01 -0.03 0.01 0.00 0.00 0.00 14 8 -0.13 -0.37 0.18 0.01 0.02 -0.01 0.00 0.00 0.00 15 8 -0.01 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.20 0.38 -0.17 0.01 -0.02 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3090.1518 3116.7109 3484.0965 Red. masses -- 1.0998 1.0877 1.0487 Frc consts -- 6.1879 6.2250 7.5006 IR Inten -- 2.7703 10.8346 3.2107 Raman Activ -- 70.0827 41.9919 76.4494 Depolar (P) -- 0.7470 0.1599 0.0850 Depolar (U) -- 0.8552 0.2758 0.1568 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 2 6 0.00 0.00 0.02 0.01 0.00 -0.08 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.05 0.01 -0.28 -0.15 -0.05 0.94 0.00 0.00 0.02 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.57 0.27 -0.14 7 1 0.00 0.00 0.01 0.00 0.01 -0.02 -0.15 0.00 0.75 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.05 -0.07 0.00 -0.01 -0.02 0.00 0.00 0.00 11 1 0.09 0.66 0.25 0.02 0.15 0.05 0.00 0.00 0.00 12 1 -0.09 -0.05 0.63 -0.03 -0.02 0.23 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3577.5796 3679.4339 3686.8715 Red. masses -- 1.0934 1.0640 1.0641 Frc consts -- 8.2454 8.4868 8.5222 IR Inten -- 8.1573 49.5348 52.5185 Raman Activ -- 44.2328 164.6975 137.6994 Depolar (P) -- 0.6928 0.3059 0.3070 Depolar (U) -- 0.8185 0.4684 0.4698 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.69 0.31 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.90 0.43 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 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 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.06 0.02 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.92 -0.35 0.20 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 133.03751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 559.311432072.239882260.22557 X 0.99997 -0.00570 -0.00547 Y 0.00571 0.99998 0.00082 Z 0.00546 -0.00086 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15486 0.04180 0.03832 Rotational constants (GHZ): 3.22672 0.87091 0.79848 Zero-point vibrational energy 324919.2 (Joules/Mol) 77.65756 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.34 58.04 130.85 205.22 327.47 (Kelvin) 389.51 473.83 522.46 599.41 729.37 813.46 856.97 887.95 946.58 994.36 1103.57 1221.05 1272.61 1299.51 1327.88 1523.94 1594.47 1661.20 1692.30 1760.69 1835.03 1881.55 1959.88 1973.07 2041.32 2074.76 2134.14 2423.61 2638.68 2674.84 4393.71 4446.03 4484.25 5012.83 5147.33 5293.88 5304.58 Zero-point correction= 0.123755 (Hartree/Particle) Thermal correction to Energy= 0.133171 Thermal correction to Enthalpy= 0.134116 Thermal correction to Gibbs Free Energy= 0.087545 Sum of electronic and zero-point Energies= -512.177892 Sum of electronic and thermal Energies= -512.168475 Sum of electronic and thermal Enthalpies= -512.167531 Sum of electronic and thermal Free Energies= -512.214102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.566 32.951 98.017 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.569 Rotational 0.889 2.981 29.350 Vibrational 81.789 26.990 28.097 Vibration 1 0.594 1.983 5.732 Vibration 2 0.594 1.981 5.242 Vibration 3 0.602 1.956 3.640 Vibration 4 0.616 1.911 2.768 Vibration 5 0.651 1.799 1.898 Vibration 6 0.674 1.727 1.592 Vibration 7 0.712 1.617 1.263 Vibration 8 0.737 1.548 1.109 Vibration 9 0.780 1.434 0.904 Vibration 10 0.862 1.235 0.641 Vibration 11 0.921 1.106 0.513 Vibration 12 0.953 1.041 0.457 Vibration 13 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.539943D-40 -40.267652 -92.719695 Total V=0 0.452555D+17 16.655671 38.351100 Vib (Bot) 0.154512D-53 -53.811037 -123.904492 Vib (Bot) 1 0.656959D+01 0.817539 1.882452 Vib (Bot) 2 0.512886D+01 0.710021 1.634883 Vib (Bot) 3 0.226042D+01 0.354190 0.815552 Vib (Bot) 4 0.142457D+01 0.153683 0.353868 Vib (Bot) 5 0.866265D+00 -0.062349 -0.143565 Vib (Bot) 6 0.713616D+00 -0.146535 -0.337410 Vib (Bot) 7 0.567593D+00 -0.245963 -0.566351 Vib (Bot) 8 0.503698D+00 -0.297829 -0.685777 Vib (Bot) 9 0.422555D+00 -0.374117 -0.861435 Vib (Bot) 10 0.322207D+00 -0.491864 -1.132560 Vib (Bot) 11 0.273456D+00 -0.563112 -1.296614 Vib (Bot) 12 0.251824D+00 -0.598903 -1.379024 Vib (Bot) 13 0.237669D+00 -0.624028 -1.436877 Vib (V=0) 0.129505D+04 3.112285 7.166302 Vib (V=0) 1 0.708859D+01 0.850560 1.958487 Vib (V=0) 2 0.565317D+01 0.752292 1.732217 Vib (V=0) 3 0.281506D+01 0.449488 1.034984 Vib (V=0) 4 0.200977D+01 0.303145 0.698018 Vib (V=0) 5 0.150021D+01 0.176151 0.405603 Vib (V=0) 6 0.137135D+01 0.137148 0.315794 Vib (V=0) 7 0.125641D+01 0.099133 0.228261 Vib (V=0) 8 0.120973D+01 0.082687 0.190395 Vib (V=0) 9 0.115464D+01 0.062446 0.143788 Vib (V=0) 10 0.109483D+01 0.039345 0.090595 Vib (V=0) 11 0.106989D+01 0.029340 0.067559 Vib (V=0) 12 0.105984D+01 0.025238 0.058113 Vib (V=0) 13 0.105361D+01 0.022681 0.052224 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.603137D+08 7.780416 17.915071 Rotational 0.579388D+06 5.762969 13.269727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000891 -0.000007119 0.000029636 2 6 0.000000167 0.000011862 -0.000041745 3 6 -0.000007930 0.000026156 0.000020984 4 8 -0.000001230 -0.000008150 -0.000011437 5 1 0.000001168 -0.000000998 -0.000002164 6 1 0.000001593 -0.000003138 -0.000010258 7 1 0.000006818 -0.000003666 0.000008048 8 8 0.000009172 -0.000010687 -0.000010919 9 1 0.000006965 0.000003323 0.000001621 10 6 -0.000018595 -0.000017855 0.000014031 11 1 -0.000001417 0.000006337 -0.000004414 12 1 0.000001532 0.000003942 0.000002217 13 6 0.000017732 0.000031154 -0.000004367 14 8 -0.000002455 -0.000013693 -0.000001813 15 8 -0.000013272 -0.000019310 0.000012541 16 1 0.000000644 0.000001840 -0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041745 RMS 0.000012901 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000001( 1) -0.000007( 17) 0.000030( 33) 2 C 0.000000( 2) 0.000012( 18) -0.000042( 34) 3 C -0.000008( 3) 0.000026( 19) 0.000021( 35) 4 O -0.000001( 4) -0.000008( 20) -0.000011( 36) 5 H 0.000001( 5) -0.000001( 21) -0.000002( 37) 6 H 0.000002( 6) -0.000003( 22) -0.000010( 38) 7 H 0.000007( 7) -0.000004( 23) 0.000008( 39) 8 O 0.000009( 8) -0.000011( 24) -0.000011( 40) 9 H 0.000007( 9) 0.000003( 25) 0.000002( 41) 10 C -0.000019( 10) -0.000018( 26) 0.000014( 42) 11 H -0.000001( 11) 0.000006( 27) -0.000004( 43) 12 H 0.000002( 12) 0.000004( 28) 0.000002( 44) 13 C 0.000018( 13) 0.000031( 29) -0.000004( 45) 14 O -0.000002( 14) -0.000014( 30) -0.000002( 46) 15 O -0.000013( 15) -0.000019( 31) 0.000013( 47) 16 H 0.000001( 16) 0.000002( 32) -0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000041745 RMS 0.000012901 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 --- 0.00044 0.00050 0.00142 0.00417 0.00472 Eigenvalues --- 0.01059 0.01250 0.01711 0.02126 0.03212 Eigenvalues --- 0.03767 0.04586 0.04777 0.05509 0.05635 Eigenvalues --- 0.06124 0.07455 0.08401 0.09240 0.09875 Eigenvalues --- 0.12662 0.16583 0.18444 0.19905 0.27415 Eigenvalues --- 0.29307 0.32158 0.40466 0.47855 0.54013 Eigenvalues --- 0.59610 0.69001 0.72714 0.77994 0.80901 Eigenvalues --- 0.83797 0.91180 1.00445 1.03456 1.08373 Eigenvalues --- 1.67871 1.73051 Angle between quadratic step and forces= 83.56 degrees. Linear search not attempted -- first point. TrRot= -0.000092 -0.000143 0.000191 -1.454151 0.000460 1.454072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.68794 0.00000 0.00000 0.00026 0.00007 0.68801 Y1 0.90004 -0.00001 0.00000 -0.00351 -0.00223 0.89780 Z1 -3.23747 0.00003 0.00000 -0.00085 -0.00028 -3.23775 X2 0.70487 0.00000 0.00000 0.00027 0.00024 0.70511 Y2 1.08524 0.00001 0.00000 -0.00048 -0.00046 1.08478 Z2 -0.48600 -0.00004 0.00000 -0.00129 -0.00065 -0.48664 X3 3.41527 -0.00001 0.00000 -0.00016 -0.00014 3.41513 Y3 1.11054 0.00003 0.00000 -0.00066 -0.00130 1.10924 Z3 0.48622 0.00002 0.00000 0.00003 0.00055 0.48677 X4 4.24966 0.00000 0.00000 -0.00328 -0.00306 4.24660 Y4 2.52861 -0.00001 0.00000 -0.00570 -0.00713 2.52148 Z4 2.07109 -0.00001 0.00000 0.00621 0.00733 2.07842 X5 -0.09560 0.00000 0.00000 0.00064 0.00078 -0.09483 Y5 2.91820 0.00000 0.00000 0.00021 0.00006 2.91826 Z5 0.03097 0.00000 0.00000 -0.00310 -0.00157 0.02940 X6 -1.13796 0.00000 0.00000 0.00037 0.00015 -1.13781 Y6 0.98131 0.00000 0.00000 -0.00476 -0.00307 0.97824 Z6 -3.83561 -0.00001 0.00000 -0.00131 -0.00061 -3.83622 X7 1.42690 0.00001 0.00000 0.00139 0.00103 1.42793 Y7 -0.78663 0.00000 0.00000 -0.00354 -0.00207 -0.78870 Z7 -3.79572 0.00001 0.00000 0.00082 0.00058 -3.79514 X8 4.81426 0.00001 0.00000 0.00304 0.00286 4.81711 Y8 -0.75892 -0.00001 0.00000 0.00506 0.00480 -0.75412 Z8 -0.57763 -0.00001 0.00000 -0.00574 -0.00615 -0.58378 X9 6.50361 0.00001 0.00000 0.00217 0.00204 6.50564 Y9 -0.61488 0.00000 0.00000 0.00435 0.00363 -0.61125 Z9 0.14748 0.00000 0.00000 -0.00354 -0.00398 0.14350 X10 -0.76470 -0.00002 0.00000 -0.00046 -0.00058 -0.76527 Y10 -0.99554 -0.00002 0.00000 0.00162 0.00110 -0.99444 Z10 0.96042 0.00001 0.00000 0.00133 0.00111 0.96153 X11 -0.53355 0.00000 0.00000 -0.00085 -0.00084 -0.53439 Y11 -0.78950 0.00001 0.00000 0.00482 0.00335 -0.78615 Z11 3.01158 0.00000 0.00000 0.00104 0.00090 3.01248 X12 -0.02281 0.00000 0.00000 -0.00064 -0.00093 -0.02374 Y12 -2.87306 0.00000 0.00000 0.00080 0.00044 -2.87262 Z12 0.48109 0.00000 0.00000 0.00429 0.00317 0.48426 X13 -3.56538 0.00002 0.00000 -0.00029 -0.00044 -3.56582 Y13 -0.96449 0.00003 0.00000 0.00125 0.00122 -0.96327 Z13 0.37913 0.00000 0.00000 0.00069 0.00063 0.37976 X14 -4.60646 0.00000 0.00000 -0.00029 -0.00042 -4.60687 Y14 0.33918 -0.00001 0.00000 0.00194 0.00271 0.34189 Z14 -1.19411 0.00000 0.00000 0.00129 0.00189 -1.19223 X15 -4.84266 -0.00001 0.00000 -0.00021 -0.00041 -4.84307 Y15 -2.61605 -0.00002 0.00000 -0.00015 -0.00075 -2.61681 Z15 1.85408 0.00001 0.00000 -0.00068 -0.00142 1.85266 X16 -6.61502 0.00000 0.00000 -0.00014 -0.00036 -6.61537 Y16 -2.49279 0.00000 0.00000 -0.00006 -0.00029 -2.49309 Z16 1.35640 0.00000 0.00000 -0.00090 -0.00149 1.35491 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 07:07:09 2010.