Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------------- N,N'-Dimethylurea ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.47269 -0.215 -0.06679 O 1.69678 -0.22712 -0.14546 N -0.27132 0.94901 -0.04407 N -0.26401 -1.38785 0.01471 H 0.34232 -2.17969 0.17843 H -1.25249 0.88034 -0.27591 C -1.61997 -1.47846 0.53105 H -1.87972 -2.53386 0.64344 H -2.34559 -1.04662 -0.17148 H -1.74473 -0.98338 1.50472 C 0.37895 2.21465 -0.34422 H 1.37095 2.20378 0.1084 H -0.2062 3.03376 0.08457 H 0.49852 2.3874 -1.42323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472691 -0.215000 -0.066785 2 8 0 1.696779 -0.227121 -0.145459 3 7 0 -0.271324 0.949007 -0.044068 4 7 0 -0.264013 -1.387846 0.014709 5 1 0 0.342320 -2.179690 0.178427 6 1 0 -1.252490 0.880345 -0.275906 7 6 0 -1.619966 -1.478464 0.531049 8 1 0 -1.879716 -2.533864 0.643439 9 1 0 -2.345592 -1.046617 -0.171475 10 1 0 -1.744727 -0.983379 1.504724 11 6 0 0.378953 2.214649 -0.344225 12 1 0 1.370947 2.203781 0.108395 13 1 0 -0.206204 3.033761 0.084568 14 1 0 0.498519 2.387396 -1.423228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.226674 0.000000 3 N 1.381660 2.294992 0.000000 4 N 1.387423 2.284216 2.337604 0.000000 5 H 1.984221 2.398330 3.196062 1.010673 0.000000 6 H 2.054205 3.153044 1.010520 2.491231 3.480467 7 C 2.516537 3.608923 2.835879 1.453763 2.113440 8 H 3.378663 4.328365 3.897432 2.078257 2.297634 9 H 2.940284 4.124684 2.881204 2.117564 2.937884 10 H 2.824357 3.890887 2.881630 2.139218 2.746998 11 C 2.447234 2.781801 1.454236 3.676984 4.425463 12 H 2.586127 2.465744 2.072379 3.947360 4.503087 13 H 3.322387 3.782540 2.089734 4.422537 5.243068 14 H 2.934803 3.147098 2.136283 4.111152 4.842311 6 7 8 9 10 6 H 0.000000 7 C 2.519959 0.000000 8 H 3.591020 1.092689 0.000000 9 H 2.217873 1.098438 1.758701 0.000000 10 H 2.624197 1.099417 1.778774 1.781764 0.000000 11 C 2.108706 4.289623 5.350274 4.253098 4.260987 12 H 2.963375 4.762680 5.770473 4.945309 4.670669 13 H 2.421128 4.749552 5.840499 4.614329 4.530045 14 H 2.579454 4.822038 5.843450 4.631231 4.996717 11 12 13 14 11 C 0.000000 12 H 1.090429 0.000000 13 H 1.094174 1.782368 0.000000 14 H 1.099266 1.772206 1.785461 0.000000 Stoichiometry C3H8N2O Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040530 0.521550 -0.021549 2 8 0 -0.603196 1.606604 0.082350 3 7 0 -0.710893 -0.685337 0.033407 4 7 0 1.332562 0.426398 -0.196213 5 1 0 1.774905 1.322099 -0.042871 6 1 0 -0.244394 -1.496137 -0.348866 7 6 0 2.123350 -0.757727 0.096928 8 1 0 3.181769 -0.492641 0.038208 9 1 0 1.952717 -1.547444 -0.647248 10 1 0 1.923271 -1.173895 1.094670 11 6 0 -2.164518 -0.693950 -0.007894 12 1 0 -2.527132 0.147861 0.582784 13 1 0 -2.534206 -1.627637 0.426590 14 1 0 -2.562856 -0.591704 -1.027334 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2215773 2.6216572 1.9016474 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.076589913415 0.985587215060 -0.040721318300 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.076589913415 0.985587215060 -0.040721318300 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.076589913415 0.985587215060 -0.040721318300 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.076589913415 0.985587215060 -0.040721318300 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -1.139875446794 3.036041145180 0.155619706116 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -1.139875446794 3.036041145180 0.155619706116 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -1.139875446794 3.036041145180 0.155619706116 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -1.139875446794 3.036041145180 0.155619706116 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -1.343393957916 -1.295099753625 0.063130320578 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 N3 Shell 10 SP 3 bf 32 - 35 -1.343393957916 -1.295099753625 0.063130320578 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 N3 Shell 11 SP 1 bf 36 - 39 -1.343393957916 -1.295099753625 0.063130320578 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -1.343393957916 -1.295099753625 0.063130320578 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 13 S 6 bf 46 - 46 2.518177148529 0.805775420858 -0.370789340814 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N4 Shell 14 SP 3 bf 47 - 50 2.518177148529 0.805775420858 -0.370789340814 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N4 Shell 15 SP 1 bf 51 - 54 2.518177148529 0.805775420858 -0.370789340814 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 16 D 1 bf 55 - 60 2.518177148529 0.805775420858 -0.370789340814 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.354083936287 2.498404147389 -0.081015079140 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 3.354083936287 2.498404147389 -0.081015079140 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.461838192322 -2.827289142337 -0.659260928374 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 -0.461838192322 -2.827289142337 -0.659260928374 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.012549795578 -1.431895813946 0.183166500222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 4.012549795578 -1.431895813946 0.183166500222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 4.012549795578 -1.431895813946 0.183166500222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.012549795578 -1.431895813946 0.183166500222 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 6.012672724373 -0.930956310794 0.072201981253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 6.012672724373 -0.930956310794 0.072201981253 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.690099987339 -2.924245525021 -1.223120584137 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 3.690099987339 -2.924245525021 -1.223120584137 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.634455413810 -2.218339479767 2.068627063606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.634455413810 -2.218339479767 2.068627063606 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -4.090345839501 -1.311375193367 -0.014917935920 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -4.090345839501 -1.311375193367 -0.014917935920 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -4.090345839501 -1.311375193367 -0.014917935920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -4.090345839501 -1.311375193367 -0.014917935920 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.775586489918 0.279415926484 1.101302760623 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 -4.775586489918 0.279415926484 1.101302760623 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -4.788954576328 -3.075787468495 0.806137328006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -4.788954576328 -3.075787468495 0.806137328006 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.843095819155 -1.118158226010 -1.941380525124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -4.843095819155 -1.118158226010 -1.941380525124 0.1612777588D+00 0.1000000000D+01 There are 106 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3321659721 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -303.877299707 A.U. after 14 cycles Convg = 0.9905D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 21 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 235 with in-core refinement. Isotropic polarizability for W= 0.000000 48.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09029 -14.34879 -14.34656 -10.29564 -10.22841 Alpha occ. eigenvalues -- -10.20946 -1.02748 -0.91941 -0.89457 -0.71207 Alpha occ. eigenvalues -- -0.68789 -0.58080 -0.54132 -0.48766 -0.45852 Alpha occ. eigenvalues -- -0.44416 -0.42825 -0.41269 -0.39642 -0.37728 Alpha occ. eigenvalues -- -0.37331 -0.25315 -0.24386 -0.23693 Alpha virt. eigenvalues -- 0.06390 0.06981 0.09764 0.12504 0.14350 Alpha virt. eigenvalues -- 0.15356 0.16762 0.18188 0.18615 0.19913 Alpha virt. eigenvalues -- 0.21533 0.29575 0.35043 0.40907 0.49984 Alpha virt. eigenvalues -- 0.52807 0.53663 0.55824 0.57168 0.58696 Alpha virt. eigenvalues -- 0.62175 0.67536 0.72512 0.73307 0.74746 Alpha virt. eigenvalues -- 0.77799 0.81929 0.83283 0.84266 0.87450 Alpha virt. eigenvalues -- 0.88832 0.89865 0.90667 0.92669 0.93098 Alpha virt. eigenvalues -- 0.95532 0.98822 1.04718 1.06533 1.09822 Alpha virt. eigenvalues -- 1.16467 1.25189 1.31532 1.35345 1.40080 Alpha virt. eigenvalues -- 1.43798 1.48851 1.55353 1.59932 1.73212 Alpha virt. eigenvalues -- 1.78550 1.81367 1.85498 1.88360 1.91593 Alpha virt. eigenvalues -- 1.98449 2.00108 2.01091 2.04749 2.06651 Alpha virt. eigenvalues -- 2.13564 2.19548 2.21779 2.28710 2.31859 Alpha virt. eigenvalues -- 2.35131 2.40430 2.47530 2.51116 2.60318 Alpha virt. eigenvalues -- 2.63352 2.67915 2.71825 2.94473 3.10559 Alpha virt. eigenvalues -- 3.14372 3.91336 3.95085 4.10846 4.24584 Alpha virt. eigenvalues -- 4.27448 4.47101 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.09029 -14.34879 -14.34656 -10.29564 -10.22841 1 1 C 1S -0.00002 0.00003 0.00003 0.99286 0.00001 2 2S 0.00042 0.00019 0.00020 0.04792 -0.00025 3 2PX 0.00000 -0.00016 0.00031 0.00000 0.00000 4 2PY -0.00003 -0.00026 -0.00002 -0.00002 0.00006 5 2PZ -0.00001 0.00002 -0.00006 0.00001 -0.00004 6 3S -0.00266 -0.00059 -0.00048 -0.00587 -0.00012 7 3PX 0.00203 0.00008 0.00009 -0.00131 0.00075 8 3PY -0.00461 -0.00008 0.00002 0.00458 -0.00153 9 3PZ -0.00039 -0.00013 0.00011 0.00035 -0.00002 10 4XX -0.00022 0.00007 0.00013 -0.00872 0.00008 11 4YY -0.00069 0.00010 0.00007 -0.00843 -0.00012 12 4ZZ -0.00009 -0.00002 -0.00001 -0.00962 -0.00009 13 4XY 0.00042 0.00002 0.00000 -0.00025 0.00004 14 4XZ 0.00003 -0.00002 -0.00003 -0.00013 -0.00002 15 4YZ -0.00008 -0.00001 0.00000 0.00007 -0.00003 16 2 O 1S 0.99268 -0.00001 -0.00001 -0.00004 -0.00007 17 2S 0.02540 -0.00003 -0.00001 0.00074 -0.00030 18 2PX 0.00053 -0.00001 -0.00002 0.00002 0.00001 19 2PY -0.00102 0.00003 0.00002 -0.00004 0.00001 20 2PZ -0.00009 0.00000 0.00000 -0.00001 0.00001 21 3S 0.01574 0.00031 0.00015 -0.00502 0.00196 22 3PX 0.00097 0.00009 -0.00009 -0.00121 0.00025 23 3PY -0.00181 -0.00001 -0.00003 0.00201 -0.00048 24 3PZ -0.00018 0.00002 -0.00002 0.00023 -0.00010 25 4XX -0.00820 -0.00001 -0.00009 0.00036 -0.00019 26 4YY -0.00789 -0.00011 -0.00002 0.00015 -0.00014 27 4ZZ -0.00833 -0.00003 -0.00002 0.00059 -0.00019 28 4XY -0.00027 -0.00002 0.00006 0.00023 -0.00005 29 4XZ -0.00003 0.00000 0.00001 0.00004 -0.00001 30 4YZ 0.00005 -0.00001 0.00000 -0.00005 0.00001 31 3 N 1S 0.00002 0.99264 0.00120 -0.00018 0.00000 32 2S 0.00010 0.03484 0.00005 -0.00015 0.00003 33 2PX 0.00009 -0.00002 -0.00001 -0.00017 -0.00014 34 2PY 0.00000 0.00004 -0.00002 -0.00021 0.00001 35 2PZ -0.00002 -0.00050 0.00000 0.00004 0.00000 36 3S -0.00113 0.00413 0.00019 0.00271 -0.00085 37 3PX -0.00141 0.00006 -0.00013 0.00151 0.00058 38 3PY -0.00012 -0.00006 0.00005 -0.00014 -0.00015 39 3PZ 0.00018 0.00023 -0.00001 -0.00028 0.00001 40 4XX 0.00009 -0.00845 -0.00009 -0.00032 -0.00006 41 4YY -0.00006 -0.00836 -0.00004 -0.00056 0.00004 42 4ZZ 0.00002 -0.00836 -0.00003 -0.00001 -0.00005 43 4XY 0.00002 -0.00003 -0.00005 -0.00022 -0.00001 44 4XZ 0.00003 -0.00002 0.00001 -0.00001 -0.00001 45 4YZ -0.00003 0.00002 -0.00001 0.00005 0.00000 46 4 N 1S 0.00001 -0.00122 0.99264 -0.00015 -0.00013 47 2S 0.00010 -0.00004 0.03485 -0.00002 -0.00012 48 2PX 0.00001 0.00003 0.00002 0.00022 -0.00011 49 2PY 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0.00000 -0.00008 -0.00001 -0.00015 70 3S 0.00013 -0.00018 -0.00029 -0.00010 -0.01509 71 3PX 0.00019 0.00013 0.00007 -0.00084 0.00035 72 3PY 0.00006 -0.00001 -0.00020 -0.00008 -0.00008 73 3PZ -0.00014 0.00003 0.00019 0.00040 0.00010 74 4XX 0.00002 0.00000 0.00003 0.00002 -0.00906 75 4YY 0.00007 0.00001 0.00011 -0.00004 -0.00907 76 4ZZ 0.00006 0.00001 -0.00002 -0.00006 -0.00912 77 4XY -0.00001 0.00001 -0.00011 -0.00011 -0.00004 78 4XZ 0.00003 0.00000 0.00002 -0.00003 0.00002 79 4YZ -0.00003 0.00000 -0.00005 0.00000 -0.00002 80 8 H 1S -0.00002 0.00000 -0.00001 0.00010 -0.00011 81 2S -0.00014 -0.00005 0.00001 0.00039 0.00252 82 9 H 1S 0.00001 0.00001 0.00001 -0.00004 -0.00006 83 2S -0.00005 0.00011 -0.00004 0.00015 0.00278 84 10 H 1S 0.00002 0.00004 -0.00002 -0.00014 -0.00003 85 2S 0.00003 -0.00004 -0.00013 -0.00006 0.00267 86 11 C 1S -0.00001 0.00000 0.00000 -0.00005 -0.00001 87 2S 0.00000 0.00008 -0.00002 -0.00020 -0.00011 88 2PX -0.00007 0.00032 -0.00001 0.00005 0.00008 89 2PY 0.00004 0.00000 -0.00001 -0.00006 -0.00001 90 2PZ -0.00003 0.00003 0.00000 0.00001 0.00001 91 3S -0.00047 -0.00024 -0.00005 0.00092 0.00085 92 3PX -0.00035 -0.00021 -0.00001 0.00059 0.00037 93 3PY 0.00005 0.00001 0.00004 0.00053 0.00016 94 3PZ 0.00005 -0.00017 -0.00002 0.00008 -0.00001 95 4XX -0.00008 0.00021 0.00001 0.00015 0.00006 96 4YY 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 97 4ZZ 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 98 4XY 0.00004 0.00000 -0.00001 0.00006 0.00002 99 4XZ -0.00002 0.00001 0.00000 0.00002 0.00001 100 4YZ -0.00001 0.00000 0.00000 0.00004 0.00001 101 12 H 1S 0.00010 -0.00001 0.00000 -0.00012 -0.00005 102 2S -0.00024 0.00001 -0.00002 -0.00014 -0.00007 103 13 H 1S 0.00001 0.00000 0.00001 0.00003 -0.00002 104 2S -0.00002 -0.00003 0.00003 0.00018 0.00001 105 14 H 1S 0.00000 -0.00002 0.00000 -0.00007 -0.00004 106 2S 0.00008 -0.00014 0.00000 0.00007 -0.00007 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20946 -1.02748 -0.91941 -0.89457 -0.71207 1 1 C 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0.27268 -0.00501 0.10744 22 3PX 0.00034 0.02566 0.01336 -0.01567 -0.01202 23 3PY 0.00041 -0.05039 -0.02265 -0.00929 0.00427 24 3PZ -0.00011 -0.00440 -0.00264 0.00033 0.00213 25 4XX 0.00013 -0.00579 -0.00420 -0.00375 -0.00224 26 4YY 0.00002 0.00573 0.00002 0.00266 -0.00266 27 4ZZ 0.00001 -0.00839 -0.00532 -0.00033 -0.00093 28 4XY -0.00002 -0.00924 -0.00365 0.00295 0.00268 29 4XZ 0.00001 -0.00082 -0.00039 0.00041 0.00028 30 4YZ 0.00002 0.00153 0.00067 0.00000 -0.00056 31 3 N 1S -0.00011 -0.06758 0.10812 -0.14067 0.01481 32 2S 0.00000 0.13853 -0.22135 0.29239 -0.02997 33 2PX 0.00014 0.01569 -0.01968 -0.03062 -0.13649 34 2PY 0.00004 0.04341 -0.00048 0.00537 -0.05261 35 2PZ 0.00003 -0.01111 0.02493 -0.02841 0.01071 36 3S 0.00169 0.12640 -0.25187 0.31318 -0.05155 37 3PX -0.00043 -0.00149 -0.02094 -0.01799 -0.06229 38 3PY -0.00115 0.02297 -0.00550 0.00529 -0.02025 39 3PZ -0.00023 -0.00345 0.01482 -0.01545 0.00931 40 4XX -0.00061 0.00081 -0.00426 0.00226 0.00558 41 4YY -0.00014 0.00831 0.00100 0.00270 -0.00316 42 4ZZ 0.00001 -0.00607 0.00887 -0.01088 0.00114 43 4XY -0.00003 0.00322 0.00005 -0.00366 -0.00425 44 4XZ -0.00004 -0.00137 0.00307 -0.00218 0.00339 45 4YZ 0.00004 0.00100 -0.00367 0.00484 0.00049 46 4 N 1S -0.00007 -0.06695 0.11566 0.13075 0.02746 47 2S -0.00027 0.13715 -0.23835 -0.27049 -0.05767 48 2PX 0.00003 -0.04326 0.00566 -0.01510 0.16898 49 2PY -0.00003 0.00869 0.02964 -0.00501 -0.09778 50 2PZ -0.00001 0.01639 -0.02704 -0.03185 0.00398 51 3S 0.00272 0.12522 -0.25557 -0.30188 -0.08751 52 3PX -0.00135 -0.01869 0.00063 0.00206 0.07112 53 3PY 0.00031 0.00716 0.02647 -0.00126 -0.03645 54 3PZ 0.00022 0.00969 -0.01337 -0.01925 -0.00008 55 4XX -0.00004 0.00854 -0.00086 0.00020 -0.00352 56 4YY -0.00013 0.00132 -0.00374 -0.00613 0.00705 57 4ZZ -0.00015 -0.00607 0.01042 0.01119 0.00300 58 4XY 0.00000 -0.00164 -0.00371 0.00056 -0.00838 59 4XZ -0.00002 -0.00160 -0.00127 -0.00163 0.00499 60 4YZ 0.00000 0.00055 0.00117 -0.00040 -0.00388 61 5 H 1S -0.00010 0.03423 -0.06123 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0.03027 0.06086 102 2S 0.00261 0.00455 0.00085 0.00421 0.01599 103 13 H 1S -0.00014 0.00599 -0.01583 0.03019 0.06551 104 2S 0.00244 0.00122 0.00240 0.00535 0.01867 105 14 H 1S -0.00006 0.00682 -0.01562 0.02888 0.05951 106 2S 0.00279 -0.00037 -0.00044 0.00004 0.01180 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.68789 -0.58080 -0.54132 -0.48766 -0.45852 1 1 C 1S 0.02141 -0.09122 0.01221 -0.04220 0.01215 2 2S -0.04653 0.20853 -0.02698 0.10292 -0.02922 3 2PX 0.10140 0.00076 -0.25622 0.07265 0.05666 4 2PY 0.09846 -0.14534 -0.08396 0.09125 0.00298 5 2PZ -0.01117 0.00669 0.05461 -0.00036 0.19191 6 3S -0.02363 0.12601 -0.00837 0.07782 -0.01573 7 3PX -0.01434 -0.00468 -0.04399 0.02373 -0.00481 8 3PY 0.01696 -0.03987 -0.00626 0.04323 0.00542 9 3PZ 0.00235 0.00139 0.00966 0.00254 0.08588 10 4XX 0.01337 0.00037 0.00112 -0.00013 0.00350 11 4YY -0.01154 -0.01350 0.00249 -0.00742 -0.00026 12 4ZZ 0.00279 -0.00905 0.00102 -0.00361 0.00063 13 4XY 0.00054 0.00299 0.01640 0.01594 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0.30897 86 11 C 1S 1.99177 87 2S 0.68403 88 2PX 0.61578 89 2PY 0.75466 90 2PZ 0.74135 91 3S 0.58148 92 3PX 0.18357 93 3PY 0.35068 94 3PZ 0.35287 95 4XX 0.00391 96 4YY 0.00682 97 4ZZ 0.00477 98 4XY 0.00714 99 4XZ 0.01282 100 4YZ 0.00662 101 12 H 1S 0.52224 102 2S 0.28112 103 13 H 1S 0.53088 104 2S 0.32253 105 14 H 1S 0.52907 106 2S 0.31865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138907 0.618442 0.280116 0.321066 -0.012920 -0.014652 2 O 0.618442 8.085725 -0.101174 -0.092215 0.008411 0.003393 3 N 0.280116 -0.101174 7.077865 -0.127400 0.007319 0.291435 4 N 0.321066 -0.092215 -0.127400 7.044245 0.297752 -0.000858 5 H -0.012920 0.008411 0.007319 0.297752 0.399471 -0.000133 6 H -0.014652 0.003393 0.291435 -0.000858 -0.000133 0.427095 7 C -0.024254 0.003043 0.004257 0.269616 -0.031370 0.002256 8 H 0.002303 -0.000093 0.000164 -0.025288 -0.007023 -0.000086 9 H -0.004475 -0.000074 -0.000455 -0.043832 0.003689 0.005294 10 H -0.001953 0.000150 0.004390 -0.048650 0.001424 -0.000686 11 C -0.029538 -0.000993 0.290138 0.004971 -0.000184 -0.033710 12 H -0.003278 0.013788 -0.037428 0.000483 -0.000012 0.004725 13 H 0.004473 0.000565 -0.039244 -0.000046 0.000004 -0.001383 14 H -0.000809 0.001084 -0.047112 -0.000058 -0.000007 -0.001380 7 8 9 10 11 12 1 C -0.024254 0.002303 -0.004475 -0.001953 -0.029538 -0.003278 2 O 0.003043 -0.000093 -0.000074 0.000150 -0.000993 0.013788 3 N 0.004257 0.000164 -0.000455 0.004390 0.290138 -0.037428 4 N 0.269616 -0.025288 -0.043832 -0.048650 0.004971 0.000483 5 H -0.031370 -0.007023 0.003689 0.001424 -0.000184 -0.000012 6 H 0.002256 -0.000086 0.005294 -0.000686 -0.033710 0.004725 7 C 4.963110 0.377626 0.374425 0.377257 -0.000126 -0.000051 8 H 0.377626 0.542358 -0.027490 -0.028509 0.000000 0.000001 9 H 0.374425 -0.027490 0.589728 -0.049485 0.000063 0.000003 10 H 0.377257 -0.028509 -0.049485 0.582346 -0.000056 -0.000009 11 C -0.000126 0.000000 0.000063 -0.000056 4.929543 0.380922 12 H -0.000051 0.000001 0.000003 -0.000009 0.380922 0.499787 13 H -0.000036 0.000000 0.000025 -0.000021 0.374054 -0.022668 14 H 0.000044 0.000001 -0.000036 0.000014 0.383203 -0.032898 13 14 1 C 0.004473 -0.000809 2 O 0.000565 0.001084 3 N -0.039244 -0.047112 4 N -0.000046 -0.000058 5 H 0.000004 -0.000007 6 H -0.001383 -0.001380 7 C -0.000036 0.000044 8 H 0.000000 0.000001 9 H 0.000025 -0.000036 10 H -0.000021 0.000014 11 C 0.374054 0.383203 12 H -0.022668 -0.032898 13 H 0.578578 -0.040895 14 H -0.040895 0.586563 Mulliken atomic charges: 1 1 C 0.726571 2 O -0.540052 3 N -0.602871 4 N -0.599788 5 H 0.333577 6 H 0.318690 7 C -0.315799 8 H 0.166037 9 H 0.152619 10 H 0.163787 11 C -0.298287 12 H 0.196636 13 H 0.146593 14 H 0.152286 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.726571 2 O -0.540052 3 N -0.284181 4 N -0.266211 5 H 0.000000 6 H 0.000000 7 C 0.166645 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.197228 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.330420 2 O -0.819554 3 N -0.695815 4 N -0.732027 5 H 0.174362 6 H 0.156603 7 C 0.372124 8 H -0.003119 9 H -0.042073 10 H -0.051860 11 C 0.377854 12 H 0.038224 13 H -0.032132 14 H -0.073006 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.330420 2 O -0.819554 3 N -0.539212 4 N -0.557665 5 H 0.000000 6 H 0.000000 7 C 0.275071 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.310940 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.2178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8883 Y= -3.3540 Z= -0.1964 Tot= 3.8540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1864 YY= -38.5110 ZZ= -37.6306 XY= 3.5975 XZ= 0.9441 YZ= 0.9325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2563 YY= -3.0683 ZZ= -2.1879 XY= 3.5975 XZ= 0.9441 YZ= 0.9325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3844 YYY= -7.3252 ZZZ= 0.3247 XYY= 6.7506 XXY= 1.2279 XXZ= 1.8644 XZZ= -1.5990 YZZ= 1.1015 YYZ= -1.6960 XYZ= 0.3353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.7381 YYYY= -231.0078 ZZZZ= -50.5494 XXXY= 8.5293 XXXZ= -1.0091 YYYX= 13.8713 YYYZ= 1.5686 ZZZX= 2.1986 ZZZY= 1.3925 XXYY= -125.6068 XXZZ= -104.9709 YYZZ= -45.6932 XXYZ= 0.7526 YYXZ= -1.0007 ZZXY= -1.7484 N-N= 2.483321659721D+02 E-N=-1.205207887591D+03 KE= 3.010305822569D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.09029 29.02663 2 (A)--O -14.34879 21.95638 3 (A)--O -14.34656 21.95635 4 (A)--O -10.29564 15.88600 5 (A)--O -10.22841 15.88328 6 (A)--O -10.20946 15.88325 7 (A)--O -1.02748 2.32935 8 (A)--O -0.91941 2.17973 9 (A)--O -0.89457 1.90141 10 (A)--O -0.71207 1.56350 11 (A)--O -0.68789 1.48521 12 (A)--O -0.58080 1.61810 13 (A)--O -0.54132 1.38410 14 (A)--O -0.48766 1.56540 15 (A)--O -0.45852 1.10505 16 (A)--O -0.44416 1.42000 17 (A)--O -0.42825 1.14989 18 (A)--O -0.41269 1.36365 19 (A)--O -0.39642 1.72932 20 (A)--O -0.37728 1.60495 21 (A)--O -0.37331 1.42086 22 (A)--O -0.25315 2.23475 23 (A)--O -0.24386 1.71945 24 (A)--O -0.23693 2.14868 25 (A)--V 0.06390 1.81999 26 (A)--V 0.06981 1.27424 27 (A)--V 0.09764 1.05032 28 (A)--V 0.12504 1.08783 29 (A)--V 0.14350 1.09120 30 (A)--V 0.15356 1.32882 31 (A)--V 0.16762 1.12334 32 (A)--V 0.18188 1.29924 33 (A)--V 0.18615 1.08855 34 (A)--V 0.19913 1.67327 35 (A)--V 0.21533 1.52970 36 (A)--V 0.29575 2.35777 37 (A)--V 0.35043 1.71903 38 (A)--V 0.40907 2.47947 39 (A)--V 0.49984 1.83066 40 (A)--V 0.52807 2.45850 41 (A)--V 0.53663 1.85133 42 (A)--V 0.55824 1.74607 43 (A)--V 0.57168 2.39764 44 (A)--V 0.58696 2.03136 45 (A)--V 0.62175 1.91414 46 (A)--V 0.67536 2.99515 47 (A)--V 0.72512 2.36681 48 (A)--V 0.73307 2.56176 49 (A)--V 0.74746 2.31434 50 (A)--V 0.77799 2.62113 51 (A)--V 0.81929 2.70454 52 (A)--V 0.83283 2.62744 53 (A)--V 0.84266 2.61507 54 (A)--V 0.87450 2.68535 55 (A)--V 0.88832 2.57844 56 (A)--V 0.89865 2.79704 57 (A)--V 0.90667 2.78899 58 (A)--V 0.92669 2.57743 59 (A)--V 0.93098 2.67004 60 (A)--V 0.95532 2.67446 61 (A)--V 0.98822 2.72351 62 (A)--V 1.04718 2.33712 63 (A)--V 1.06533 3.02909 64 (A)--V 1.09822 2.92501 65 (A)--V 1.16467 2.77430 66 (A)--V 1.25189 2.82580 67 (A)--V 1.31532 2.51759 68 (A)--V 1.35345 2.51706 69 (A)--V 1.40080 2.57243 70 (A)--V 1.43798 2.68423 71 (A)--V 1.48851 2.59470 72 (A)--V 1.55353 2.82901 73 (A)--V 1.59932 2.77860 74 (A)--V 1.73212 2.84902 75 (A)--V 1.78550 3.23363 76 (A)--V 1.81367 2.88181 77 (A)--V 1.85498 3.26629 78 (A)--V 1.88360 2.99132 79 (A)--V 1.91593 3.23173 80 (A)--V 1.98449 3.48932 81 (A)--V 2.00108 3.47020 82 (A)--V 2.01091 3.35162 83 (A)--V 2.04749 3.33264 84 (A)--V 2.06651 3.63850 85 (A)--V 2.13564 3.50410 86 (A)--V 2.19548 3.56853 87 (A)--V 2.21779 3.53624 88 (A)--V 2.28710 3.86974 89 (A)--V 2.31859 3.68987 90 (A)--V 2.35131 3.79007 91 (A)--V 2.40430 3.87165 92 (A)--V 2.47530 3.99897 93 (A)--V 2.51116 4.15682 94 (A)--V 2.60318 4.12539 95 (A)--V 2.63352 4.39433 96 (A)--V 2.67915 4.26538 97 (A)--V 2.71825 4.29886 98 (A)--V 2.94473 4.88894 99 (A)--V 3.10559 5.11790 100 (A)--V 3.14372 4.96626 101 (A)--V 3.91336 10.29487 102 (A)--V 3.95085 10.22089 103 (A)--V 4.10846 10.33737 104 (A)--V 4.24584 10.17211 105 (A)--V 4.27448 10.45050 106 (A)--V 4.47101 10.78325 Total kinetic energy from orbitals= 3.010305822569D+02 Exact polarizability: 60.301 -0.161 50.871 -0.244 0.747 32.883 Approx polarizability: 72.750 -3.814 77.564 -2.080 1.636 45.378 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003679 0.000000437 -0.000012296 2 8 0.000000202 0.000000803 -0.000008169 3 7 0.000004417 -0.000002607 0.000006119 4 7 -0.000000740 -0.000001063 -0.000007314 5 1 0.000001001 0.000000031 -0.000008837 6 1 -0.000002528 0.000003302 0.000011370 7 6 0.000000650 -0.000001647 0.000000352 8 1 0.000001906 -0.000001783 -0.000004204 9 1 -0.000000786 0.000001630 0.000003500 10 1 0.000005568 -0.000005428 0.000001406 11 6 -0.000001427 0.000002768 0.000002821 12 1 -0.000001186 0.000001523 0.000005029 13 1 -0.000002380 -0.000000395 0.000005147 14 1 -0.000001019 0.000002428 0.000005078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012296 RMS 0.000004349 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) 0.000000( 15) -0.000012( 29) 2 O 0.000000( 2) 0.000001( 16) -0.000008( 30) 3 N 0.000004( 3) -0.000003( 17) 0.000006( 31) 4 N -0.000001( 4) -0.000001( 18) -0.000007( 32) 5 H 0.000001( 5) 0.000000( 19) -0.000009( 33) 6 H -0.000003( 6) 0.000003( 20) 0.000011( 34) 7 C 0.000001( 7) -0.000002( 21) 0.000000( 35) 8 H 0.000002( 8) -0.000002( 22) -0.000004( 36) 9 H -0.000001( 9) 0.000002( 23) 0.000003( 37) 10 H 0.000006( 10) -0.000005( 24) 0.000001( 38) 11 C -0.000001( 11) 0.000003( 25) 0.000003( 39) 12 H -0.000001( 12) 0.000002( 26) 0.000005( 40) 13 H -0.000002( 13) 0.000000( 27) 0.000005( 41) 14 H -0.000001( 14) 0.000002( 28) 0.000005( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000012296 RMS 0.000004349 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3321659721 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 248.3321659721 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) = -303.876003422 A.U. after 10 cycles Convg = 0.2792D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.08991 -14.34930 -14.34721 -10.29556 -10.23414 Alpha occ. eigenvalues -- -10.20353 -1.02728 -0.92015 -0.89460 -0.71460 Alpha occ. eigenvalues -- -0.68617 -0.57996 -0.54174 -0.49143 -0.46072 Alpha occ. eigenvalues -- -0.44268 -0.42621 -0.41408 -0.39718 -0.37397 Alpha occ. eigenvalues -- -0.37237 -0.25260 -0.24471 -0.23635 Alpha virt. eigenvalues -- 0.06287 0.06753 0.09380 0.12638 0.14268 Alpha virt. eigenvalues -- 0.14928 0.17035 0.18211 0.19171 0.19656 Alpha virt. eigenvalues -- 0.21725 0.29566 0.35091 0.40815 0.49986 Alpha virt. eigenvalues -- 0.52562 0.53568 0.55866 0.57338 0.58763 Alpha virt. eigenvalues -- 0.62255 0.67538 0.72291 0.73320 0.75081 Alpha virt. eigenvalues -- 0.77607 0.81832 0.82987 0.84406 0.87454 Alpha virt. eigenvalues -- 0.88638 0.89880 0.90769 0.92333 0.93165 Alpha virt. eigenvalues -- 0.95953 0.98631 1.04880 1.06529 1.09890 Alpha virt. eigenvalues -- 1.16433 1.25204 1.31432 1.35390 1.40103 Alpha virt. eigenvalues -- 1.43903 1.48830 1.55412 1.59816 1.73209 Alpha virt. eigenvalues -- 1.78390 1.81461 1.85657 1.88393 1.91488 Alpha virt. eigenvalues -- 1.98493 1.99874 2.00978 2.04852 2.06841 Alpha virt. eigenvalues -- 2.13663 2.19232 2.21781 2.28630 2.32057 Alpha virt. eigenvalues -- 2.35320 2.40429 2.47442 2.51068 2.60206 Alpha virt. eigenvalues -- 2.63402 2.67885 2.71858 2.94543 3.10517 Alpha virt. eigenvalues -- 3.14407 3.91127 3.95169 4.10882 4.24875 Alpha virt. eigenvalues -- 4.27173 4.47137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141480 0.618961 0.282573 0.315010 -0.012385 -0.015246 2 O 0.618961 8.081385 -0.101178 -0.092100 0.008802 0.003409 3 N 0.282573 -0.101178 7.079216 -0.127912 0.007433 0.290991 4 N 0.315010 -0.092100 -0.127912 7.052857 0.296240 -0.000723 5 H -0.012385 0.008802 0.007433 0.296240 0.404152 -0.000148 6 H -0.015246 0.003409 0.290991 -0.000723 -0.000148 0.429934 7 C -0.023869 0.003080 0.004602 0.270515 -0.031647 0.001976 8 H 0.002267 -0.000095 0.000173 -0.025616 -0.007261 -0.000070 9 H -0.004329 -0.000073 -0.000444 -0.044057 0.003736 0.005104 10 H -0.001813 0.000150 0.004530 -0.048724 0.001429 -0.000671 11 C -0.029626 -0.000991 0.286113 0.004877 -0.000183 -0.033416 12 H -0.003431 0.013241 -0.037010 0.000477 -0.000011 0.004698 13 H 0.004499 0.000554 -0.038784 -0.000048 0.000004 -0.001450 14 H -0.000945 0.001060 -0.046627 -0.000066 -0.000007 -0.001377 7 8 9 10 11 12 1 C -0.023869 0.002267 -0.004329 -0.001813 -0.029626 -0.003431 2 O 0.003080 -0.000095 -0.000073 0.000150 -0.000991 0.013241 3 N 0.004602 0.000173 -0.000444 0.004530 0.286113 -0.037010 4 N 0.270515 -0.025616 -0.044057 -0.048724 0.004877 0.000477 5 H -0.031647 -0.007261 0.003736 0.001429 -0.000183 -0.000011 6 H 0.001976 -0.000070 0.005104 -0.000671 -0.033416 0.004698 7 C 4.961282 0.375530 0.374720 0.376977 -0.000126 -0.000049 8 H 0.375530 0.556632 -0.028319 -0.029279 0.000000 0.000001 9 H 0.374720 -0.028319 0.590939 -0.049727 0.000057 0.000003 10 H 0.376977 -0.029279 -0.049727 0.583620 -0.000055 -0.000010 11 C -0.000126 0.000000 0.000057 -0.000055 4.933619 0.381667 12 H -0.000049 0.000001 0.000003 -0.000010 0.381667 0.494040 13 H -0.000036 0.000000 0.000025 -0.000022 0.374646 -0.022364 14 H 0.000045 0.000001 -0.000036 0.000014 0.384557 -0.032021 13 14 1 C 0.004499 -0.000945 2 O 0.000554 0.001060 3 N -0.038784 -0.046627 4 N -0.000048 -0.000066 5 H 0.000004 -0.000007 6 H -0.001450 -0.001377 7 C -0.000036 0.000045 8 H 0.000000 0.000001 9 H 0.000025 -0.000036 10 H -0.000022 0.000014 11 C 0.374646 0.384557 12 H -0.022364 -0.032021 13 H 0.571763 -0.039777 14 H -0.039777 0.577897 Mulliken atomic charges: 1 1 C 0.726853 2 O -0.536206 3 N -0.603676 4 N -0.600730 5 H 0.329846 6 H 0.316990 7 C -0.312999 8 H 0.156038 9 H 0.152400 10 H 0.163580 11 C -0.301139 12 H 0.200769 13 H 0.150991 14 H 0.157282 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.726853 2 O -0.536206 3 N -0.286685 4 N -0.270884 5 H 0.000000 6 H 0.000000 7 C 0.159019 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.207903 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.327852 2 O -0.813720 3 N -0.693652 4 N -0.731697 5 H 0.170431 6 H 0.153966 7 C 0.375938 8 H -0.012691 9 H -0.043012 10 H -0.053180 11 C 0.372099 12 H 0.041108 13 H -0.027128 14 H -0.066314 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.327852 2 O -0.813720 3 N -0.539686 4 N -0.561267 5 H 0.000000 6 H 0.000000 7 C 0.267055 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.319766 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.2403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5988 Y= -3.3532 Z= -0.1953 Tot= 3.7200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2659 YY= -38.4780 ZZ= -37.6144 XY= 3.6741 XZ= 0.9549 YZ= 0.9363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1869 YY= -3.0252 ZZ= -2.1617 XY= 3.6741 XZ= 0.9549 YZ= 0.9363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6690 YYY= -7.3231 ZZZ= 0.2966 XYY= 6.3274 XXY= 1.1532 XXZ= 1.8219 XZZ= -1.8152 YZZ= 1.0962 YYZ= -1.6734 XYZ= 0.3421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -524.3552 YYYY= -230.8369 ZZZZ= -50.4864 XXXY= 9.8685 XXXZ= -0.9321 YYYX= 14.1139 YYYZ= 1.5321 ZZZX= 2.2722 ZZZY= 1.4214 XXYY= -125.4938 XXZZ= -104.8283 YYZZ= -45.6720 XXYZ= 0.8095 YYXZ= -1.0599 ZZXY= -1.6576 N-N= 2.483321659721D+02 E-N=-1.205203664040D+03 KE= 3.010319331478D+02 Exact polarizability: 60.255 -0.151 50.974 -0.239 0.743 32.849 Approx polarizability: 72.623 -3.798 77.866 -2.049 1.619 45.337 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003720781 -0.000559779 0.000252758 2 8 0.001645639 -0.000411257 -0.000044294 3 7 0.001624069 0.000897625 -0.000110250 4 7 0.002390983 -0.000143891 -0.000563689 5 1 -0.000231087 -0.000081303 0.000167837 6 1 -0.000170110 -0.000048757 -0.000072895 7 6 -0.000580273 0.000559203 0.000051432 8 1 0.000272093 0.000114151 -0.000015806 9 1 -0.000082921 -0.000093398 0.000068017 10 1 -0.000048274 -0.000180019 0.000053246 11 6 -0.001276025 -0.000079029 0.000002679 12 1 -0.000108118 -0.000165691 -0.000024361 13 1 0.000055365 0.000204729 -0.000015897 14 1 0.000229441 -0.000012585 0.000251224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720781 RMS 0.000836216 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3321659721 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 248.3321659721 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) = -303.878811326 A.U. after 10 cycles Convg = 0.2736D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09069 -14.35041 -14.34385 -10.29571 -10.22270 Alpha occ. eigenvalues -- -10.21540 -1.02771 -0.91908 -0.89418 -0.71087 Alpha occ. eigenvalues -- -0.68842 -0.58173 -0.54095 -0.48409 -0.45781 Alpha occ. eigenvalues -- -0.44506 -0.42973 -0.41317 -0.39416 -0.38009 Alpha occ. eigenvalues -- -0.37381 -0.25393 -0.24360 -0.23665 Alpha virt. eigenvalues -- 0.06430 0.07182 0.10106 0.12230 0.14542 Alpha virt. eigenvalues -- 0.15467 0.16650 0.18007 0.18382 0.20110 Alpha virt. eigenvalues -- 0.21526 0.29588 0.34990 0.41000 0.49945 Alpha virt. eigenvalues -- 0.52997 0.53624 0.55845 0.57063 0.58679 Alpha virt. eigenvalues -- 0.62134 0.67533 0.72692 0.73279 0.74413 Alpha virt. eigenvalues -- 0.78005 0.81962 0.83581 0.84128 0.87395 Alpha virt. eigenvalues -- 0.89012 0.89914 0.90469 0.92852 0.93221 Alpha virt. eigenvalues -- 0.95219 0.99040 1.04560 1.06545 1.09753 Alpha virt. eigenvalues -- 1.16499 1.25175 1.31633 1.35294 1.40059 Alpha virt. eigenvalues -- 1.43669 1.48883 1.55297 1.60058 1.73213 Alpha virt. eigenvalues -- 1.78688 1.81277 1.85339 1.88325 1.91700 Alpha virt. eigenvalues -- 1.98347 2.00366 2.01199 2.04648 2.06482 Alpha virt. eigenvalues -- 2.13473 2.19830 2.21784 2.28754 2.31699 Alpha virt. eigenvalues -- 2.34956 2.40434 2.47601 2.51182 2.60418 Alpha virt. eigenvalues -- 2.63316 2.67946 2.71793 2.94402 3.10600 Alpha virt. eigenvalues -- 3.14337 3.91521 3.95018 4.10807 4.24202 Alpha virt. eigenvalues -- 4.27813 4.47068 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136778 0.617823 0.277575 0.326956 -0.013432 -0.014086 2 O 0.617823 8.090125 -0.101172 -0.092331 0.008033 0.003376 3 N 0.277575 -0.101172 7.076664 -0.126870 0.007208 0.291848 4 N 0.326956 -0.092331 -0.126870 7.035910 0.299151 -0.000991 5 H -0.013432 0.008033 0.007208 0.299151 0.394879 -0.000118 6 H -0.014086 0.003376 0.291848 -0.000991 -0.000118 0.424297 7 C -0.024639 0.003007 0.003924 0.268566 -0.031074 0.002548 8 H 0.002334 -0.000090 0.000155 -0.024945 -0.006795 -0.000101 9 H -0.004623 -0.000075 -0.000468 -0.043606 0.003643 0.005497 10 H -0.002086 0.000150 0.004255 -0.048580 0.001418 -0.000703 11 C -0.029472 -0.001002 0.294011 0.005064 -0.000185 -0.034004 12 H -0.003117 0.014352 -0.037861 0.000490 -0.000013 0.004753 13 H 0.004447 0.000575 -0.039710 -0.000043 0.000004 -0.001315 14 H -0.000666 0.001108 -0.047601 -0.000050 -0.000006 -0.001384 7 8 9 10 11 12 1 C -0.024639 0.002334 -0.004623 -0.002086 -0.029472 -0.003117 2 O 0.003007 -0.000090 -0.000075 0.000150 -0.001002 0.014352 3 N 0.003924 0.000155 -0.000468 0.004255 0.294011 -0.037861 4 N 0.268566 -0.024945 -0.043606 -0.048580 0.005064 0.000490 5 H -0.031074 -0.006795 0.003643 0.001418 -0.000185 -0.000013 6 H 0.002548 -0.000101 0.005497 -0.000703 -0.034004 0.004753 7 C 4.965365 0.379434 0.374115 0.377513 -0.000126 -0.000054 8 H 0.379434 0.528481 -0.026673 -0.027742 0.000000 0.000001 9 H 0.374115 -0.026673 0.588526 -0.049261 0.000069 0.000002 10 H 0.377513 -0.027742 -0.049261 0.581092 -0.000056 -0.000009 11 C -0.000126 0.000000 0.000069 -0.000056 4.925961 0.380095 12 H -0.000054 0.000001 0.000002 -0.000009 0.380095 0.505645 13 H -0.000035 0.000000 0.000025 -0.000021 0.373398 -0.022965 14 H 0.000043 0.000001 -0.000036 0.000014 0.381722 -0.033798 13 14 1 C 0.004447 -0.000666 2 O 0.000575 0.001108 3 N -0.039710 -0.047601 4 N -0.000043 -0.000050 5 H 0.000004 -0.000006 6 H -0.001315 -0.001384 7 C -0.000035 0.000043 8 H 0.000000 0.000001 9 H 0.000025 -0.000036 10 H -0.000021 0.000014 11 C 0.373398 0.381722 12 H -0.022965 -0.033798 13 H 0.585500 -0.042042 14 H -0.042042 0.595428 Mulliken atomic charges: 1 1 C 0.726206 2 O -0.543880 3 N -0.601960 4 N -0.598720 5 H 0.337288 6 H 0.320382 7 C -0.318588 8 H 0.175941 9 H 0.152862 10 H 0.164015 11 C -0.295475 12 H 0.192479 13 H 0.142183 14 H 0.147268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.726206 2 O -0.543880 3 N -0.281577 4 N -0.261432 5 H 0.000000 6 H 0.000000 7 C 0.174230 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.186454 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.332682 2 O -0.825408 3 N -0.697832 4 N -0.732063 5 H 0.178288 6 H 0.159268 7 C 0.368277 8 H 0.006367 9 H -0.041134 10 H -0.050488 11 C 0.383551 12 H 0.035376 13 H -0.037132 14 H -0.079753 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.332682 2 O -0.825408 3 N -0.538564 4 N -0.553775 5 H 0.000000 6 H 0.000000 7 C 0.283023 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.302043 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.1994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1781 Y= -3.3548 Z= -0.1976 Tot= 4.0047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1112 YY= -38.5446 ZZ= -37.6474 XY= 3.5207 XZ= 0.9329 YZ= 0.9284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3232 YY= -3.1102 ZZ= -2.2130 XY= 3.5207 XZ= 0.9329 YZ= 0.9284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.0940 YYY= -7.3267 ZZZ= 0.3531 XYY= 7.1744 XXY= 1.3041 XXZ= 1.9075 XZZ= -1.3814 YZZ= 1.1070 YYZ= -1.7187 XYZ= 0.3285 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2055 YYYY= -231.1842 ZZZZ= -50.6147 XXXY= 7.1898 XXXZ= -1.0895 YYYX= 13.6260 YYYZ= 1.6051 ZZZX= 2.1233 ZZZY= 1.3631 XXYY= -125.7265 XXZZ= -105.1191 YYZZ= -45.7155 XXYZ= 0.6949 YYXZ= -0.9417 ZZXY= -1.8397 N-N= 2.483321659721D+02 E-N=-1.205211718184D+03 KE= 3.010292839646D+02 Exact polarizability: 60.369 -0.170 50.774 -0.247 0.751 32.917 Approx polarizability: 72.923 -3.829 77.276 -2.109 1.653 45.422 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003730056 0.000551479 -0.000279353 2 8 -0.001671969 0.000433387 0.000030900 3 7 -0.001629253 -0.000893468 0.000130781 4 7 -0.002389304 0.000135763 0.000546184 5 1 0.000236133 0.000095506 -0.000182992 6 1 0.000179797 0.000031892 0.000091330 7 6 0.000566894 -0.000564911 -0.000048380 8 1 -0.000233846 -0.000106407 0.000006057 9 1 0.000082543 0.000088278 -0.000065124 10 1 0.000053676 0.000195605 -0.000046421 11 6 0.001281437 0.000070929 0.000005802 12 1 0.000103354 0.000170432 0.000037204 13 1 -0.000060629 -0.000217076 0.000027511 14 1 -0.000248890 0.000008591 -0.000253500 ------------------------------------------------------------------- Cartesian Forces: Max 0.003730056 RMS 0.000838824 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3321659721 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 248.3321659721 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) = -303.879884091 A.U. after 10 cycles Convg = 0.3037D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09164 -14.34765 -14.34712 -10.29633 -10.22623 Alpha occ. eigenvalues -- -10.20752 -1.02847 -0.91948 -0.89395 -0.71070 Alpha occ. eigenvalues -- -0.68647 -0.58001 -0.54068 -0.48710 -0.45735 Alpha occ. eigenvalues -- -0.44273 -0.42639 -0.41184 -0.39646 -0.37660 Alpha occ. eigenvalues -- -0.37315 -0.25443 -0.24327 -0.23784 Alpha virt. eigenvalues -- 0.06426 0.07156 0.09758 0.12780 0.14627 Alpha virt. eigenvalues -- 0.15508 0.16998 0.18472 0.18680 0.20041 Alpha virt. eigenvalues -- 0.21726 0.29556 0.35012 0.40928 0.50139 Alpha virt. eigenvalues -- 0.52937 0.53707 0.55995 0.57338 0.58740 Alpha virt. eigenvalues -- 0.62225 0.67435 0.72624 0.73434 0.74826 Alpha virt. eigenvalues -- 0.77855 0.82022 0.83523 0.84153 0.87485 Alpha virt. eigenvalues -- 0.88972 0.89790 0.90827 0.92791 0.93218 Alpha virt. eigenvalues -- 0.95692 0.99072 1.04752 1.06389 1.09684 Alpha virt. eigenvalues -- 1.16378 1.25223 1.31621 1.35341 1.40042 Alpha virt. eigenvalues -- 1.43909 1.48929 1.55375 1.59945 1.73163 Alpha virt. eigenvalues -- 1.78593 1.81281 1.85504 1.88236 1.91583 Alpha virt. eigenvalues -- 1.98509 2.00190 2.01185 2.04763 2.06769 Alpha virt. eigenvalues -- 2.13605 2.19658 2.21847 2.28827 2.32031 Alpha virt. eigenvalues -- 2.35225 2.40496 2.47574 2.51161 2.60327 Alpha virt. eigenvalues -- 2.63416 2.67864 2.71812 2.94280 3.10514 Alpha virt. eigenvalues -- 3.14314 3.91325 3.95174 4.10712 4.24752 Alpha virt. eigenvalues -- 4.27571 4.47063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136130 0.618045 0.284554 0.321909 -0.013530 -0.014781 2 O 0.618045 8.095127 -0.101626 -0.092538 0.008624 0.003350 3 N 0.284554 -0.101626 7.069537 -0.126373 0.007438 0.292983 4 N 0.321909 -0.092538 -0.126373 7.045572 0.296715 -0.001099 5 H -0.013530 0.008624 0.007438 0.296715 0.406646 -0.000127 6 H -0.014781 0.003350 0.292983 -0.001099 -0.000127 0.420396 7 C -0.024403 0.003009 0.004130 0.267721 -0.031460 0.002493 8 H 0.002398 -0.000093 0.000164 -0.025471 -0.007185 -0.000086 9 H -0.004560 -0.000073 -0.000379 -0.043274 0.003718 0.005205 10 H -0.001954 0.000148 0.004322 -0.048564 0.001421 -0.000709 11 C -0.029863 -0.001100 0.290109 0.004930 -0.000188 -0.033263 12 H -0.003517 0.013719 -0.037629 0.000479 -0.000012 0.004700 13 H 0.004425 0.000556 -0.038560 -0.000045 0.000004 -0.001410 14 H -0.000875 0.001096 -0.046957 -0.000062 -0.000007 -0.001358 7 8 9 10 11 12 1 C -0.024403 0.002398 -0.004560 -0.001954 -0.029863 -0.003517 2 O 0.003009 -0.000093 -0.000073 0.000148 -0.001100 0.013719 3 N 0.004130 0.000164 -0.000379 0.004322 0.290109 -0.037629 4 N 0.267721 -0.025471 -0.043274 -0.048564 0.004930 0.000479 5 H -0.031460 -0.007185 0.003718 0.001421 -0.000188 -0.000012 6 H 0.002493 -0.000086 0.005205 -0.000709 -0.033263 0.004700 7 C 4.965134 0.377015 0.376036 0.378505 -0.000117 -0.000050 8 H 0.377015 0.544489 -0.027206 -0.028437 -0.000001 0.000001 9 H 0.376036 -0.027206 0.579221 -0.047940 0.000062 0.000003 10 H 0.378505 -0.028437 -0.047940 0.575642 -0.000054 -0.000010 11 C -0.000117 -0.000001 0.000062 -0.000054 4.928981 0.380344 12 H -0.000050 0.000001 0.000003 -0.000010 0.380344 0.507120 13 H -0.000035 0.000000 0.000024 -0.000021 0.375959 -0.022678 14 H 0.000044 0.000001 -0.000035 0.000014 0.382899 -0.033574 13 14 1 C 0.004425 -0.000875 2 O 0.000556 0.001096 3 N -0.038560 -0.046957 4 N -0.000045 -0.000062 5 H 0.000004 -0.000007 6 H -0.001410 -0.001358 7 C -0.000035 0.000044 8 H 0.000000 0.000001 9 H 0.000024 -0.000035 10 H -0.000021 0.000014 11 C 0.375959 0.382899 12 H -0.022678 -0.033574 13 H 0.567166 -0.039896 14 H -0.039896 0.586666 Mulliken atomic charges: 1 1 C 0.726020 2 O -0.548243 3 N -0.601714 4 N -0.599898 5 H 0.327942 6 H 0.323706 7 C -0.318022 8 H 0.164413 9 H 0.159198 10 H 0.167637 11 C -0.298698 12 H 0.191105 13 H 0.154510 14 H 0.152044 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.726020 2 O -0.548243 3 N -0.278008 4 N -0.271956 5 H 0.000000 6 H 0.000000 7 C 0.173226 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.198961 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.332338 2 O -0.829368 3 N -0.696613 4 N -0.731057 5 H 0.168654 6 H 0.162248 7 C 0.368181 8 H -0.003788 9 H -0.035877 10 H -0.047610 11 C 0.376828 12 H 0.033896 13 H -0.025189 14 H -0.072644 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.332338 2 O -0.829368 3 N -0.534365 4 N -0.562403 5 H 0.000000 6 H 0.000000 7 C 0.280906 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.312892 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.1154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8888 Y= -3.5981 Z= -0.2000 Tot= 4.0687 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1349 YY= -38.4541 ZZ= -37.6013 XY= 3.6260 XZ= 0.9456 YZ= 0.9219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2618 YY= -3.0573 ZZ= -2.2045 XY= 3.6260 XZ= 0.9456 YZ= 0.9219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2393 YYY= -8.2890 ZZZ= 0.3335 XYY= 6.7168 XXY= 0.4599 XXZ= 1.8682 XZZ= -1.5540 YZZ= 0.9398 YYZ= -1.7041 XYZ= 0.3902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.3388 YYYY= -230.7605 ZZZZ= -50.4494 XXXY= 8.8097 XXXZ= -1.0034 YYYX= 14.0260 YYYZ= 1.5447 ZZZX= 2.2326 ZZZY= 1.3605 XXYY= -124.8104 XXZZ= -104.8512 YYZZ= -45.5602 XXYZ= 0.6215 YYXZ= -1.0847 ZZXY= -1.7784 N-N= 2.483321659721D+02 E-N=-1.205236078272D+03 KE= 3.010312459827D+02 Exact polarizability: 60.310 -0.061 50.770 -0.248 0.761 32.819 Approx polarizability: 72.754 -3.570 77.328 -2.087 1.627 45.294 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224497 -0.003068277 -0.000160910 2 8 -0.000504448 0.002212152 0.000129327 3 7 0.000575403 0.001512956 -0.000452389 4 7 -0.000435912 0.000786136 -0.000078073 5 1 -0.000113377 -0.000212551 0.000102277 6 1 -0.000020602 -0.000260625 0.000273690 7 6 0.000317028 -0.000880600 0.000040570 8 1 0.000001977 -0.000070789 -0.000044160 9 1 0.000073233 0.000191370 0.000200351 10 1 -0.000013115 0.000095469 -0.000179097 11 6 -0.000273493 -0.000303076 0.000208005 12 1 -0.000009919 -0.000054990 0.000112842 13 1 0.000089373 0.000166666 -0.000148151 14 1 0.000089354 -0.000113841 -0.000004283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068277 RMS 0.000686929 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3321659721 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 248.3321659721 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) = -303.874896989 A.U. after 10 cycles Convg = 0.3086D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.08898 -14.34996 -14.34601 -10.29495 -10.23059 Alpha occ. eigenvalues -- -10.21142 -1.02651 -0.91937 -0.89518 -0.71347 Alpha occ. eigenvalues -- -0.68934 -0.58163 -0.54199 -0.48824 -0.45975 Alpha occ. eigenvalues -- -0.44564 -0.43013 -0.41368 -0.39642 -0.37774 Alpha occ. eigenvalues -- -0.37344 -0.25198 -0.24443 -0.23595 Alpha virt. eigenvalues -- 0.06265 0.06849 0.09789 0.12208 0.14065 Alpha virt. eigenvalues -- 0.15212 0.16535 0.17905 0.18554 0.19792 Alpha virt. eigenvalues -- 0.21354 0.29592 0.35073 0.40885 0.49828 Alpha virt. eigenvalues -- 0.52676 0.53615 0.55652 0.56995 0.58651 Alpha virt. eigenvalues -- 0.62131 0.67634 0.72400 0.73175 0.74663 Alpha virt. eigenvalues -- 0.77745 0.81831 0.83039 0.84362 0.87401 Alpha virt. eigenvalues -- 0.88691 0.89925 0.90530 0.92539 0.93004 Alpha virt. eigenvalues -- 0.95380 0.98573 1.04667 1.06695 1.09959 Alpha virt. eigenvalues -- 1.16556 1.25156 1.31441 1.35349 1.40116 Alpha virt. eigenvalues -- 1.43687 1.48772 1.55329 1.59919 1.73259 Alpha virt. eigenvalues -- 1.78504 1.81446 1.85496 1.88482 1.91604 Alpha virt. eigenvalues -- 1.98386 2.00026 2.00995 2.04734 2.06532 Alpha virt. eigenvalues -- 2.13522 2.19436 2.21710 2.28594 2.31685 Alpha virt. eigenvalues -- 2.35037 2.40364 2.47486 2.51069 2.60308 Alpha virt. eigenvalues -- 2.63286 2.67963 2.71840 2.94663 3.10603 Alpha virt. eigenvalues -- 3.14428 3.91344 3.94996 4.10977 4.24414 Alpha virt. eigenvalues -- 4.27327 4.47139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141926 0.618722 0.275614 0.320211 -0.012331 -0.014510 2 O 0.618722 8.076391 -0.100710 -0.091889 0.008198 0.003436 3 N 0.275614 -0.100710 7.086307 -0.128435 0.007200 0.289755 4 N 0.320211 -0.091889 -0.128435 7.043019 0.298706 -0.000601 5 H -0.012331 0.008198 0.007200 0.298706 0.392459 -0.000139 6 H -0.014510 0.003436 0.289755 -0.000601 -0.000139 0.433953 7 C -0.024112 0.003078 0.004396 0.271409 -0.031281 0.002004 8 H 0.002208 -0.000092 0.000164 -0.025099 -0.006865 -0.000086 9 H -0.004387 -0.000075 -0.000534 -0.044394 0.003661 0.005387 10 H -0.001954 0.000153 0.004458 -0.048730 0.001429 -0.000661 11 C -0.029211 -0.000885 0.290168 0.005013 -0.000181 -0.034160 12 H -0.003040 0.013856 -0.037230 0.000488 -0.000012 0.004752 13 H 0.004521 0.000574 -0.039935 -0.000047 0.000004 -0.001352 14 H -0.000742 0.001072 -0.047267 -0.000055 -0.000006 -0.001405 7 8 9 10 11 12 1 C -0.024112 0.002208 -0.004387 -0.001954 -0.029211 -0.003040 2 O 0.003078 -0.000092 -0.000075 0.000153 -0.000885 0.013856 3 N 0.004396 0.000164 -0.000534 0.004458 0.290168 -0.037230 4 N 0.271409 -0.025099 -0.044394 -0.048730 0.005013 0.000488 5 H -0.031281 -0.006865 0.003661 0.001429 -0.000181 -0.000012 6 H 0.002004 -0.000086 0.005387 -0.000661 -0.034160 0.004752 7 C 4.961411 0.378225 0.372682 0.375950 -0.000136 -0.000053 8 H 0.378225 0.540225 -0.027771 -0.028583 0.000000 0.000001 9 H 0.372682 -0.027771 0.600439 -0.051067 0.000064 0.000003 10 H 0.375950 -0.028583 -0.051067 0.589153 -0.000057 -0.000009 11 C -0.000136 0.000000 0.000064 -0.000057 4.930296 0.381418 12 H -0.000053 0.000001 0.000003 -0.000009 0.381418 0.492556 13 H -0.000037 0.000000 0.000026 -0.000022 0.371983 -0.022651 14 H 0.000045 0.000001 -0.000037 0.000015 0.383525 -0.032228 13 14 1 C 0.004521 -0.000742 2 O 0.000574 0.001072 3 N -0.039935 -0.047267 4 N -0.000047 -0.000055 5 H 0.000004 -0.000006 6 H -0.001352 -0.001405 7 C -0.000037 0.000045 8 H 0.000000 0.000001 9 H 0.000026 -0.000037 10 H -0.000022 0.000015 11 C 0.371983 0.383525 12 H -0.022651 -0.032228 13 H 0.590207 -0.041902 14 H -0.041902 0.586433 Mulliken atomic charges: 1 1 C 0.727084 2 O -0.531829 3 N -0.603953 4 N -0.599599 5 H 0.339158 6 H 0.313627 7 C -0.313581 8 H 0.167673 9 H 0.146002 10 H 0.159926 11 C -0.297838 12 H 0.202149 13 H 0.138630 14 H 0.152551 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.727084 2 O -0.531829 3 N -0.290326 4 N -0.260441 5 H 0.000000 6 H 0.000000 7 C 0.160020 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.195493 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.328362 2 O -0.809698 3 N -0.694878 4 N -0.732915 5 H 0.180003 6 H 0.150909 7 C 0.376090 8 H -0.002409 9 H -0.048344 10 H -0.056124 11 C 0.378848 12 H 0.042553 13 H -0.039095 14 H -0.073302 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.328362 2 O -0.809698 3 N -0.543969 4 N -0.552911 5 H 0.000000 6 H 0.000000 7 C 0.269213 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.309004 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.3228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8873 Y= -3.1094 Z= -0.1929 Tot= 3.6424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2388 YY= -38.5699 ZZ= -37.6606 XY= 3.5687 XZ= 0.9431 YZ= 0.9428 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2510 YY= -3.0802 ZZ= -2.1708 XY= 3.5687 XZ= 0.9431 YZ= 0.9428 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5287 YYY= -6.3572 ZZZ= 0.3154 XYY= 6.7835 XXY= 1.9973 XXZ= 1.8592 XZZ= -1.6447 YZZ= 1.2641 YYZ= -1.6878 XYZ= 0.2797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -523.1481 YYYY= -231.2711 ZZZZ= -50.6514 XXXY= 8.2454 XXXZ= -1.0102 YYYX= 13.7135 YYYZ= 1.5919 ZZZX= 2.1656 ZZZY= 1.4246 XXYY= -126.4140 XXZZ= -105.0930 YYZZ= -45.8289 XXYZ= 0.8845 YYXZ= -0.9151 ZZXY= -1.7177 N-N= 2.483321659721D+02 E-N=-1.205179314331D+03 KE= 3.010299158928D+02 Exact polarizability: 60.290 -0.261 50.980 -0.240 0.733 32.946 Approx polarizability: 72.753 -4.057 77.820 -2.073 1.647 45.465 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224218 0.003052081 0.000136128 2 8 0.000492167 -0.002174696 -0.000143568 3 7 -0.000578718 -0.001497556 0.000471738 4 7 0.000438019 -0.000795006 0.000056256 5 1 0.000116243 0.000237273 -0.000116044 6 1 0.000026306 0.000230283 -0.000257266 7 6 -0.000313552 0.000895226 -0.000035809 8 1 -0.000001478 0.000079560 0.000034907 9 1 -0.000074179 -0.000214607 -0.000200161 10 1 0.000017369 -0.000091920 0.000187734 11 6 0.000274297 0.000302919 -0.000211661 12 1 0.000007972 0.000061369 -0.000098983 13 1 -0.000088923 -0.000192714 0.000162212 14 1 -0.000091305 0.000107787 0.000014517 ------------------------------------------------------------------- Cartesian Forces: Max 0.003052081 RMS 0.000682566 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3321659721 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 248.3321659721 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) = -303.877504442 A.U. after 9 cycles Convg = 0.3708D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09031 -14.34867 -14.34645 -10.29562 -10.22878 Alpha occ. eigenvalues -- -10.20938 -1.02747 -0.91936 -0.89448 -0.71220 Alpha occ. eigenvalues -- -0.68791 -0.58068 -0.54123 -0.48788 -0.45858 Alpha occ. eigenvalues -- -0.44393 -0.42839 -0.41287 -0.39648 -0.37748 Alpha occ. eigenvalues -- -0.37332 -0.25317 -0.24369 -0.23693 Alpha virt. eigenvalues -- 0.06384 0.07049 0.09801 0.12501 0.14203 Alpha virt. eigenvalues -- 0.15313 0.16745 0.18208 0.18661 0.19897 Alpha virt. eigenvalues -- 0.21543 0.29571 0.35042 0.40899 0.49985 Alpha virt. eigenvalues -- 0.52793 0.53650 0.55793 0.57160 0.58727 Alpha virt. eigenvalues -- 0.62186 0.67544 0.72500 0.73287 0.74739 Alpha virt. eigenvalues -- 0.77834 0.81942 0.83268 0.84289 0.87459 Alpha virt. eigenvalues -- 0.88818 0.89885 0.90647 0.92675 0.93028 Alpha virt. eigenvalues -- 0.95548 0.98840 1.04762 1.06478 1.09827 Alpha virt. eigenvalues -- 1.16458 1.25193 1.31525 1.35369 1.40082 Alpha virt. eigenvalues -- 1.43795 1.48850 1.55357 1.59922 1.73223 Alpha virt. eigenvalues -- 1.78550 1.81364 1.85505 1.88365 1.91581 Alpha virt. eigenvalues -- 1.98440 2.00106 2.01081 2.04746 2.06650 Alpha virt. eigenvalues -- 2.13564 2.19541 2.21771 2.28700 2.31854 Alpha virt. eigenvalues -- 2.35136 2.40432 2.47532 2.51121 2.60316 Alpha virt. eigenvalues -- 2.63355 2.67920 2.71831 2.94467 3.10562 Alpha virt. eigenvalues -- 3.14374 3.91347 3.95093 4.10839 4.24586 Alpha virt. eigenvalues -- 4.27427 4.47107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138677 0.618398 0.280050 0.321474 -0.012809 -0.014745 2 O 0.618398 8.086442 -0.101244 -0.092217 0.008384 0.003354 3 N 0.280050 -0.101244 7.080396 -0.127320 0.007339 0.291934 4 N 0.321474 -0.092217 -0.127320 7.039523 0.297713 -0.000872 5 H -0.012809 0.008384 0.007339 0.297713 0.400301 -0.000130 6 H -0.014745 0.003354 0.291934 -0.000872 -0.000130 0.424323 7 C -0.024037 0.003062 0.004028 0.270639 -0.031577 0.002395 8 H 0.002291 -0.000093 0.000167 -0.025190 -0.006998 -0.000081 9 H -0.004270 -0.000074 -0.000462 -0.043315 0.003657 0.005234 10 H -0.002192 0.000153 0.004539 -0.049351 0.001446 -0.000697 11 C -0.029713 -0.001041 0.289709 0.004959 -0.000184 -0.033482 12 H -0.003262 0.013851 -0.037884 0.000491 -0.000012 0.004744 13 H 0.004478 0.000567 -0.039494 -0.000047 0.000004 -0.001442 14 H -0.000716 0.001060 -0.046338 -0.000058 -0.000006 -0.001333 7 8 9 10 11 12 1 C -0.024037 0.002291 -0.004270 -0.002192 -0.029713 -0.003262 2 O 0.003062 -0.000093 -0.000074 0.000153 -0.001041 0.013851 3 N 0.004028 0.000167 -0.000462 0.004539 0.289709 -0.037884 4 N 0.270639 -0.025190 -0.043315 -0.049351 0.004959 0.000491 5 H -0.031577 -0.006998 0.003657 0.001446 -0.000184 -0.000012 6 H 0.002395 -0.000081 0.005234 -0.000697 -0.033482 0.004744 7 C 4.963203 0.377675 0.376115 0.374694 -0.000126 -0.000051 8 H 0.377675 0.541714 -0.026749 -0.029318 0.000000 0.000001 9 H 0.376115 -0.026749 0.580878 -0.049867 0.000061 0.000003 10 H 0.374694 -0.029318 -0.049867 0.595236 -0.000056 -0.000010 11 C -0.000126 0.000000 0.000061 -0.000056 4.929172 0.380219 12 H -0.000051 0.000001 0.000003 -0.000010 0.380219 0.506075 13 H -0.000035 0.000000 0.000025 -0.000022 0.372969 -0.023535 14 H 0.000043 0.000001 -0.000035 0.000014 0.385304 -0.032499 13 14 1 C 0.004478 -0.000716 2 O 0.000567 0.001060 3 N -0.039494 -0.046338 4 N -0.000047 -0.000058 5 H 0.000004 -0.000006 6 H -0.001442 -0.001333 7 C -0.000035 0.000043 8 H 0.000000 0.000001 9 H 0.000025 -0.000035 10 H -0.000022 0.000014 11 C 0.372969 0.385304 12 H -0.023535 -0.032499 13 H 0.584054 -0.040266 14 H -0.040266 0.574030 Mulliken atomic charges: 1 1 C 0.726377 2 O -0.540605 3 N -0.605421 4 N -0.596430 5 H 0.332873 6 H 0.320798 7 C -0.316027 8 H 0.166581 9 H 0.158799 10 H 0.155432 11 C -0.297791 12 H 0.191870 13 H 0.142743 14 H 0.160801 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.726377 2 O -0.540605 3 N -0.284624 4 N -0.263557 5 H 0.000000 6 H 0.000000 7 C 0.164785 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.197624 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.330811 2 O -0.820289 3 N -0.697827 4 N -0.729979 5 H 0.173812 6 H 0.158492 7 C 0.372969 8 H -0.002722 9 H -0.037103 10 H -0.059033 11 C 0.376857 12 H 0.034796 13 H -0.035272 14 H -0.065512 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.330811 2 O -0.820289 3 N -0.539334 4 N -0.556167 5 H 0.000000 6 H 0.000000 7 C 0.274111 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.310869 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.2184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8896 Y= -3.3574 Z= -0.3543 Tot= 3.8689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1765 YY= -38.5200 ZZ= -37.6325 XY= 3.5973 XZ= 0.9647 YZ= 1.0070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2665 YY= -3.0770 ZZ= -2.1895 XY= 3.5973 XZ= 0.9647 YZ= 1.0070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3755 YYY= -7.3469 ZZZ= 0.0226 XYY= 6.8228 XXY= 1.2281 XXZ= 1.2187 XZZ= -1.6975 YZZ= 1.1160 YYZ= -1.9305 XYZ= 0.3778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.5493 YYYY= -231.0351 ZZZZ= -50.5650 XXXY= 8.5075 XXXZ= -0.6343 YYYX= 13.7065 YYYZ= 1.7887 ZZZX= 2.2345 ZZZY= 1.5901 XXYY= -125.7330 XXZZ= -104.8913 YYZZ= -45.7275 XXYZ= 1.2054 YYXZ= -1.0500 ZZXY= -1.6530 N-N= 2.483321659721D+02 E-N=-1.205207283422D+03 KE= 3.010302443982D+02 Exact polarizability: 60.303 -0.165 50.886 -0.277 0.684 32.878 Approx polarizability: 72.767 -3.817 77.568 -2.117 1.546 45.375 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145707 -0.000151297 -0.000769329 2 8 -0.000016742 0.000115410 0.000786914 3 7 0.000213925 -0.000157893 0.000821014 4 7 -0.000071005 -0.000073153 0.000958439 5 1 0.000024034 0.000022329 -0.000537680 6 1 -0.000094454 0.000072509 -0.000458079 7 6 -0.000080408 0.000135026 -0.000651995 8 1 -0.000008489 -0.000016256 -0.000164101 9 1 0.000094001 0.000150659 0.000115639 10 1 -0.000097101 -0.000126720 0.000264813 11 6 -0.000204694 0.000114695 -0.000551799 12 1 -0.000000030 0.000117590 -0.000043898 13 1 -0.000003453 -0.000155872 -0.000048205 14 1 0.000098709 -0.000047025 0.000278266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958439 RMS 0.000329706 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3321659721 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 248.3321659721 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) = -303.877212395 A.U. after 9 cycles Convg = 0.3701D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 48.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09029 -14.34893 -14.34668 -10.29567 -10.22806 Alpha occ. eigenvalues -- -10.20955 -1.02749 -0.91947 -0.89466 -0.71196 Alpha occ. eigenvalues -- -0.68788 -0.58094 -0.54143 -0.48745 -0.45848 Alpha occ. eigenvalues -- -0.44441 -0.42810 -0.41251 -0.39637 -0.37709 Alpha occ. eigenvalues -- -0.37329 -0.25313 -0.24404 -0.23694 Alpha virt. eigenvalues -- 0.06391 0.06909 0.09728 0.12489 0.14486 Alpha virt. eigenvalues -- 0.15397 0.16772 0.18177 0.18594 0.19932 Alpha virt. eigenvalues -- 0.21525 0.29578 0.35043 0.40915 0.49981 Alpha virt. eigenvalues -- 0.52814 0.53682 0.55852 0.57179 0.58663 Alpha virt. eigenvalues -- 0.62167 0.67526 0.72524 0.73327 0.74752 Alpha virt. eigenvalues -- 0.77763 0.81913 0.83294 0.84240 0.87438 Alpha virt. eigenvalues -- 0.88844 0.89845 0.90688 0.92659 0.93175 Alpha virt. eigenvalues -- 0.95519 0.98805 1.04674 1.06587 1.09817 Alpha virt. eigenvalues -- 1.16474 1.25185 1.31538 1.35321 1.40077 Alpha virt. eigenvalues -- 1.43800 1.48850 1.55347 1.59941 1.73200 Alpha virt. eigenvalues -- 1.78549 1.81370 1.85489 1.88355 1.91604 Alpha virt. eigenvalues -- 1.98457 2.00109 2.01100 2.04752 2.06650 Alpha virt. eigenvalues -- 2.13563 2.19554 2.21785 2.28720 2.31862 Alpha virt. eigenvalues -- 2.35125 2.40427 2.47527 2.51109 2.60319 Alpha virt. eigenvalues -- 2.63347 2.67910 2.71818 2.94478 3.10554 Alpha virt. eigenvalues -- 3.14368 3.91324 3.95076 4.10852 4.24581 Alpha virt. eigenvalues -- 4.27469 4.47095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139383 0.618387 0.280129 0.320582 -0.013029 -0.014555 2 O 0.618387 8.085070 -0.101096 -0.092200 0.008437 0.003431 3 N 0.280129 -0.101096 7.075364 -0.127467 0.007299 0.290921 4 N 0.320582 -0.092200 -0.127467 7.049020 0.297790 -0.000843 5 H -0.013029 0.008437 0.007299 0.297790 0.398637 -0.000136 6 H -0.014555 0.003431 0.290921 -0.000843 -0.000136 0.429879 7 C -0.024459 0.003024 0.004483 0.268588 -0.031164 0.002116 8 H 0.002314 -0.000093 0.000161 -0.025386 -0.007048 -0.000091 9 H -0.004683 -0.000074 -0.000448 -0.044353 0.003722 0.005355 10 H -0.001721 0.000147 0.004244 -0.047952 0.001403 -0.000675 11 C -0.029362 -0.000945 0.290578 0.004982 -0.000184 -0.033938 12 H -0.003292 0.013723 -0.036977 0.000476 -0.000012 0.004706 13 H 0.004468 0.000562 -0.038995 -0.000045 0.000004 -0.001324 14 H -0.000905 0.001108 -0.047893 -0.000058 -0.000007 -0.001429 7 8 9 10 11 12 1 C -0.024459 0.002314 -0.004683 -0.001721 -0.029362 -0.003292 2 O 0.003024 -0.000093 -0.000074 0.000147 -0.000945 0.013723 3 N 0.004483 0.000161 -0.000448 0.004244 0.290578 -0.036977 4 N 0.268588 -0.025386 -0.044353 -0.047952 0.004982 0.000476 5 H -0.031164 -0.007048 0.003722 0.001403 -0.000184 -0.000012 6 H 0.002116 -0.000091 0.005355 -0.000675 -0.033938 0.004706 7 C 4.963254 0.377592 0.372648 0.379619 -0.000127 -0.000052 8 H 0.377592 0.542988 -0.028239 -0.027708 0.000000 0.000001 9 H 0.372648 -0.028239 0.598691 -0.049099 0.000066 0.000003 10 H 0.379619 -0.027708 -0.049099 0.569723 -0.000055 -0.000009 11 C -0.000127 0.000000 0.000066 -0.000055 4.930117 0.381582 12 H -0.000052 0.000001 0.000003 -0.000009 0.381582 0.493565 13 H -0.000036 0.000000 0.000025 -0.000021 0.375118 -0.021813 14 H 0.000045 0.000001 -0.000037 0.000014 0.380910 -0.033294 13 14 1 C 0.004468 -0.000905 2 O 0.000562 0.001108 3 N -0.038995 -0.047893 4 N -0.000045 -0.000058 5 H 0.000004 -0.000007 6 H -0.001324 -0.001429 7 C -0.000036 0.000045 8 H 0.000000 0.000001 9 H 0.000025 -0.000037 10 H -0.000021 0.000014 11 C 0.375118 0.380910 12 H -0.021813 -0.033294 13 H 0.573134 -0.041523 14 H -0.041523 0.599349 Mulliken atomic charges: 1 1 C 0.726742 2 O -0.539481 3 N -0.600304 4 N -0.603133 5 H 0.334288 6 H 0.316583 7 C -0.315533 8 H 0.165508 9 H 0.146423 10 H 0.172088 11 C -0.298742 12 H 0.201394 13 H 0.150448 14 H 0.143718 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.726742 2 O -0.539481 3 N -0.283721 4 N -0.268845 5 H 0.000000 6 H 0.000000 7 C 0.168486 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.196818 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.330054 2 O -0.818837 3 N -0.693873 4 N -0.734109 5 H 0.174930 6 H 0.154760 7 C 0.371336 8 H -0.003478 9 H -0.047076 10 H -0.044731 11 C 0.378858 12 H 0.041663 13 H -0.028969 14 H -0.080528 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.330054 2 O -0.818837 3 N -0.539113 4 N -0.559179 5 H 0.000000 6 H 0.000000 7 C 0.276051 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.311024 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.2190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8872 Y= -3.3503 Z= -0.0385 Tot= 3.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1971 YY= -38.5025 ZZ= -37.6301 XY= 3.5980 XZ= 0.9227 YZ= 0.8580 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2462 YY= -3.0593 ZZ= -2.1869 XY= 3.5980 XZ= 0.9227 YZ= 0.8580 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3971 YYY= -7.3016 ZZZ= 0.6267 XYY= 6.6776 XXY= 1.2287 XXZ= 2.5111 XZZ= -1.5001 YZZ= 1.0884 YYZ= -1.4617 XYZ= 0.2935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.9364 YYYY= -230.9838 ZZZZ= -50.5398 XXXY= 8.5520 XXXZ= -1.3908 YYYX= 14.0381 YYYZ= 1.3490 ZZZX= 2.1586 ZZZY= 1.1956 XXYY= -125.4835 XXZZ= -105.0577 YYZZ= -45.6613 XXYZ= 0.2995 YYXZ= -0.9525 ZZXY= -1.8426 N-N= 2.483321659721D+02 E-N=-1.205208142825D+03 KE= 3.010308685005D+02 Exact polarizability: 60.294 -0.157 50.858 -0.209 0.810 32.887 Approx polarizability: 72.735 -3.811 77.563 -2.042 1.727 45.385 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148517 0.000146550 0.000743895 2 8 0.000012394 -0.000113316 -0.000801093 3 7 -0.000213707 0.000167496 -0.000804667 4 7 0.000072114 0.000071214 -0.000979813 5 1 -0.000027705 -0.000019377 0.000522278 6 1 0.000095380 -0.000082717 0.000476972 7 6 0.000085764 -0.000117006 0.000644332 8 1 0.000009036 0.000021505 0.000156141 9 1 -0.000096793 -0.000159636 -0.000121056 10 1 0.000100554 0.000134317 -0.000237648 11 6 0.000212900 -0.000123046 0.000568604 12 1 -0.000002222 -0.000118140 0.000061825 13 1 0.000006484 0.000148701 0.000062938 14 1 -0.000105683 0.000043456 -0.000292707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979813 RMS 0.000330304 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= 1.4619383295D-04 Isotropic polarizability= 48.02 Bohr**3. 1 2 3 1 0.603021D+02 2 -0.160608D+00 0.508724D+02 3 -0.243550D+00 0.746893D+00 0.328820D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.2482744785D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 42 D= 6.2720441814D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0734932199D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.302850D+02 K= 2 block: 1 2 1 0.510710D+01 2 0.529300D+02 -0.554740D+02 K= 3 block: 1 2 3 1 0.225007D+01 2 -0.206896D+01 0.754501D+01 3 -0.179109D+02 -0.333495D+02 -0.239487D+01 Full mass-weighted force constant matrix: Low frequencies --- -8.3140 -0.0006 -0.0006 -0.0004 4.6311 10.5161 Low frequencies --- 77.8026 114.5801 140.1320 Diagonal vibrational polarizability: 25.0031745 16.9641225 27.7996906 Diagonal vibrational hyperpolarizability: 31.7303870 -48.9283292 -8.7185155 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 -- 77.7291 114.5540 140.1183 Red. masses -- 1.0948 2.9638 1.3319 Frc consts -- 0.0039 0.0229 0.0154 IR Inten -- 0.4898 5.7609 1.1980 Raman Activ -- 0.6412 0.6748 0.2301 Depolar (P) -- 0.6387 0.7142 0.5508 Depolar (U) -- 0.7795 0.8333 0.7103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.07 -0.01 -0.02 0.04 2 8 0.01 0.02 0.02 0.04 -0.01 0.15 0.01 -0.02 0.04 3 7 -0.01 0.01 0.00 -0.01 0.00 -0.23 -0.02 -0.01 0.08 4 7 0.00 0.01 0.04 0.00 -0.02 -0.18 -0.01 -0.02 -0.05 5 1 0.01 0.00 0.06 -0.03 -0.02 -0.05 -0.03 0.00 -0.05 6 1 0.04 -0.01 0.12 -0.05 0.05 -0.37 -0.02 -0.02 0.11 7 6 -0.01 -0.01 -0.05 -0.02 0.04 0.18 0.05 0.03 0.00 8 1 0.00 -0.02 -0.05 -0.01 0.01 0.10 0.03 -0.04 -0.54 9 1 -0.02 0.03 -0.09 -0.03 -0.17 0.41 -0.30 -0.17 0.31 10 1 0.01 -0.07 -0.07 -0.03 0.33 0.30 0.45 0.33 0.21 11 6 0.00 -0.03 -0.03 -0.02 -0.02 0.09 -0.02 0.03 -0.09 12 1 0.00 0.29 -0.50 0.13 0.11 -0.01 -0.07 0.04 -0.14 13 1 -0.03 0.20 0.47 0.06 0.08 0.36 -0.10 0.04 -0.14 14 1 0.03 -0.59 -0.10 -0.23 -0.23 0.15 0.11 0.04 -0.14 4 5 6 A A A Frequencies -- 198.3923 229.1318 320.9425 Red. masses -- 2.2515 2.5480 3.1108 Frc consts -- 0.0522 0.0788 0.1888 IR Inten -- 6.2713 3.1102 15.2732 Raman Activ -- 0.8355 0.5329 0.7804 Depolar (P) -- 0.7163 0.6756 0.2410 Depolar (U) -- 0.8347 0.8064 0.3884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 -0.11 0.00 -0.03 0.03 0.02 2 8 0.02 -0.01 0.09 -0.01 -0.10 -0.02 0.16 0.14 0.01 3 7 0.02 -0.02 0.17 -0.08 -0.07 -0.03 -0.14 0.10 -0.02 4 7 -0.03 -0.02 -0.21 -0.01 -0.03 0.05 -0.03 -0.09 0.00 5 1 -0.02 -0.01 -0.30 -0.12 0.04 -0.07 -0.04 -0.05 -0.17 6 1 0.01 0.04 0.02 -0.18 -0.10 -0.10 -0.02 0.02 0.30 7 6 -0.02 0.02 0.03 0.21 0.10 -0.01 0.15 0.02 0.00 8 1 -0.03 0.14 0.53 0.16 0.36 0.15 0.10 0.23 0.08 9 1 0.38 0.05 -0.09 0.47 0.14 -0.12 0.34 0.00 -0.04 10 1 -0.43 -0.04 -0.08 0.20 -0.05 -0.08 0.18 -0.04 -0.02 11 6 0.02 0.02 -0.10 -0.10 0.17 0.02 -0.14 -0.19 -0.02 12 1 -0.07 0.06 -0.21 0.10 0.31 -0.06 -0.37 -0.37 0.11 13 1 -0.10 0.05 -0.13 -0.26 0.29 0.14 0.09 -0.34 -0.14 14 1 0.22 -0.01 -0.19 -0.12 0.14 0.03 -0.17 -0.17 0.00 7 8 9 A A A Frequencies -- 425.9446 512.7179 589.8739 Red. masses -- 1.2756 1.8608 2.4337 Frc consts -- 0.1364 0.2882 0.4989 IR Inten -- 160.1130 38.4323 6.5258 Raman Activ -- 1.5108 2.4221 3.8159 Depolar (P) -- 0.7466 0.7138 0.2757 Depolar (U) -- 0.8549 0.8330 0.4322 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 0.00 -0.05 -0.04 0.02 -0.09 0.03 2 8 0.00 -0.06 0.02 0.15 0.01 -0.04 0.18 -0.01 0.00 3 7 -0.03 0.03 -0.03 -0.03 -0.09 0.09 0.01 -0.10 -0.06 4 7 0.05 0.05 -0.07 0.02 0.08 -0.02 -0.09 0.04 0.08 5 1 -0.04 0.00 0.53 -0.15 0.05 0.72 -0.12 0.17 -0.66 6 1 0.08 -0.27 0.77 -0.17 0.11 -0.54 0.08 -0.27 0.41 7 6 -0.01 0.02 0.00 -0.05 0.07 -0.01 -0.15 0.13 -0.02 8 1 0.01 -0.05 0.07 -0.03 -0.01 -0.03 -0.14 0.07 -0.02 9 1 -0.02 0.06 -0.03 -0.12 0.12 -0.04 -0.19 0.12 -0.02 10 1 -0.09 0.00 -0.01 -0.08 0.03 -0.03 -0.15 0.12 -0.02 11 6 -0.03 0.02 0.00 -0.07 -0.04 0.01 0.03 0.01 -0.01 12 1 -0.04 -0.01 0.04 -0.06 -0.02 -0.01 0.15 0.04 0.03 13 1 0.01 -0.01 -0.03 -0.12 -0.02 0.00 -0.07 0.04 -0.02 14 1 -0.04 0.04 0.01 -0.02 -0.03 -0.01 -0.01 0.09 0.02 10 11 12 A A A Frequencies -- 657.6338 765.4761 887.1741 Red. masses -- 2.4000 9.6695 2.8923 Frc consts -- 0.6115 3.3383 1.3413 IR Inten -- 36.0234 33.3470 1.4060 Raman Activ -- 2.0646 0.3757 11.8452 Depolar (P) -- 0.6123 0.6778 0.1848 Depolar (U) -- 0.7595 0.8079 0.3119 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 -0.02 0.07 -0.04 0.78 -0.08 0.09 -0.01 2 8 -0.03 -0.10 0.01 -0.01 0.00 -0.24 -0.04 0.18 0.02 3 7 -0.06 0.03 0.03 -0.02 -0.01 -0.17 0.03 -0.24 -0.01 4 7 0.19 0.13 0.03 0.03 0.03 -0.20 0.07 0.08 -0.03 5 1 0.26 0.19 -0.61 0.07 -0.04 0.19 0.16 0.05 -0.10 6 1 -0.21 0.01 -0.14 0.13 0.14 -0.27 0.20 -0.25 0.23 7 6 0.00 0.01 0.00 -0.02 0.02 -0.03 0.09 -0.08 0.02 8 1 0.08 -0.32 0.06 0.02 -0.11 0.07 0.14 -0.26 0.06 9 1 -0.22 0.05 0.00 -0.04 0.00 0.01 -0.03 -0.06 0.02 10 1 -0.20 0.06 -0.02 -0.15 0.09 -0.03 -0.03 -0.04 0.01 11 6 -0.16 -0.03 0.00 -0.04 -0.02 -0.01 -0.09 -0.07 -0.01 12 1 -0.30 -0.08 -0.02 0.09 0.02 0.02 0.39 0.13 0.02 13 1 -0.04 -0.09 0.00 -0.06 0.02 0.06 -0.55 0.13 0.02 14 1 -0.14 -0.13 -0.02 -0.16 0.03 0.05 -0.12 0.24 0.04 13 14 15 A A A Frequencies -- 1062.9785 1153.0572 1157.9885 Red. masses -- 1.9768 1.3615 1.3113 Frc consts -- 1.3160 1.0665 1.0360 IR Inten -- 19.6276 3.2989 16.9852 Raman Activ -- 0.5926 5.6105 3.9444 Depolar (P) -- 0.6914 0.7437 0.7483 Depolar (U) -- 0.8175 0.8530 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 2 8 -0.03 -0.01 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 3 7 0.10 -0.02 0.00 0.05 0.06 0.04 -0.04 0.01 0.06 4 7 0.04 -0.09 0.02 -0.02 -0.01 -0.04 0.00 0.00 0.04 5 1 0.38 -0.28 0.12 -0.17 0.08 -0.08 0.03 -0.02 0.06 6 1 0.14 -0.02 0.03 0.32 0.23 0.00 0.06 0.09 0.01 7 6 -0.14 0.06 -0.03 0.00 0.00 0.10 0.02 0.00 -0.08 8 1 -0.28 0.59 -0.09 0.00 -0.07 -0.19 0.04 -0.05 0.18 9 1 0.30 -0.10 0.03 -0.17 0.35 -0.23 0.09 -0.28 0.20 10 1 0.18 0.12 0.06 0.19 -0.43 -0.05 -0.22 0.37 0.03 11 6 -0.13 -0.02 -0.01 -0.06 -0.04 -0.07 0.03 -0.01 -0.11 12 1 0.00 0.02 0.01 0.31 0.01 0.10 0.37 -0.06 0.19 13 1 -0.22 0.03 0.02 -0.05 0.07 0.16 0.24 0.07 0.23 14 1 -0.17 0.05 0.01 -0.38 0.12 0.08 -0.55 0.04 0.12 16 17 18 A A A Frequencies -- 1174.7387 1183.3277 1210.2571 Red. masses -- 1.4686 2.9467 2.2064 Frc consts -- 1.1941 2.4310 1.9041 IR Inten -- 13.0544 21.2103 12.9560 Raman Activ -- 5.2936 2.9358 2.1981 Depolar (P) -- 0.3437 0.7293 0.7041 Depolar (U) -- 0.5115 0.8434 0.8264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.01 -0.02 0.01 0.01 -0.01 0.00 2 8 0.01 -0.04 0.00 0.03 -0.01 0.00 0.04 -0.06 -0.01 3 7 0.04 0.11 -0.02 0.23 -0.02 -0.01 -0.08 0.06 0.00 4 7 -0.02 -0.04 0.04 -0.15 0.11 0.01 -0.03 0.19 -0.01 5 1 -0.14 0.02 0.05 -0.33 0.20 0.01 0.01 0.20 -0.08 6 1 0.33 0.28 -0.02 0.27 -0.03 0.03 -0.02 0.10 -0.01 7 6 0.03 0.03 -0.06 0.07 -0.13 -0.02 -0.04 -0.18 0.01 8 1 0.11 -0.22 0.14 0.05 -0.06 0.10 -0.20 0.43 -0.04 9 1 -0.06 -0.14 0.14 0.13 -0.29 0.14 0.44 -0.30 0.03 10 1 -0.27 0.27 -0.02 -0.05 0.13 0.05 0.37 -0.06 0.14 11 6 -0.05 -0.08 0.06 -0.18 0.11 0.00 0.05 -0.07 0.01 12 1 0.15 0.15 -0.14 -0.51 -0.08 0.06 0.24 0.07 -0.06 13 1 -0.51 0.04 -0.08 0.29 -0.09 -0.02 -0.25 0.04 -0.01 14 1 0.31 0.22 -0.05 -0.19 -0.24 -0.02 0.13 0.16 0.00 19 20 21 A A A Frequencies -- 1334.5698 1459.7017 1470.4543 Red. masses -- 2.2996 1.3845 1.2218 Frc consts -- 2.4132 1.7381 1.5565 IR Inten -- 194.8858 21.4725 10.2104 Raman Activ -- 1.8371 5.7761 4.5364 Depolar (P) -- 0.7500 0.6708 0.5110 Depolar (U) -- 0.8571 0.8030 0.6764 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.11 0.00 -0.03 0.05 -0.01 0.00 -0.01 0.00 2 8 -0.03 0.00 0.00 0.04 -0.06 -0.01 -0.02 0.02 0.00 3 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 7 -0.15 -0.03 0.00 -0.11 0.05 -0.01 0.07 -0.03 0.00 5 1 -0.36 0.07 0.09 0.65 -0.34 0.04 -0.44 0.23 -0.02 6 1 -0.60 -0.35 0.02 0.05 0.03 0.01 0.08 0.04 -0.01 7 6 0.08 -0.04 0.01 0.04 0.03 0.02 -0.05 0.00 -0.02 8 1 0.03 0.09 -0.02 0.09 -0.17 -0.01 -0.03 -0.04 0.05 9 1 -0.26 0.11 -0.03 -0.04 -0.01 0.08 0.12 -0.03 -0.03 10 1 -0.23 0.07 -0.02 -0.04 -0.14 -0.07 0.13 0.06 0.05 11 6 0.03 -0.07 -0.01 0.07 0.00 -0.01 0.09 0.01 -0.02 12 1 0.10 -0.01 -0.05 -0.36 -0.19 0.01 -0.49 -0.28 0.05 13 1 -0.27 0.06 0.03 -0.33 0.19 0.07 -0.44 0.27 0.12 14 1 -0.11 0.13 0.05 -0.19 0.01 0.09 -0.26 0.00 0.11 22 23 24 A A A Frequencies -- 1493.4215 1516.7460 1519.4521 Red. masses -- 1.1706 1.1192 1.0510 Frc consts -- 1.5382 1.5169 1.4297 IR Inten -- 2.4813 62.3947 8.5117 Raman Activ -- 12.5248 13.3957 31.3340 Depolar (P) -- 0.6315 0.5519 0.7489 Depolar (U) -- 0.7741 0.7113 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.04 0.03 0.00 -0.01 0.01 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 7 0.03 0.02 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 4 7 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 5 1 -0.05 0.01 0.02 -0.08 0.03 0.01 0.05 -0.03 0.00 6 1 -0.27 -0.15 -0.01 0.14 0.07 0.01 0.06 0.04 -0.01 7 6 -0.06 0.08 -0.03 -0.02 0.03 0.02 0.01 -0.03 -0.04 8 1 0.12 -0.51 0.30 0.03 -0.23 -0.25 -0.01 0.18 0.59 9 1 0.25 -0.21 0.19 0.32 -0.07 0.02 -0.47 0.13 -0.05 10 1 0.50 -0.28 -0.04 -0.09 -0.05 -0.04 0.38 0.09 0.10 11 6 -0.02 -0.03 -0.01 0.04 0.03 0.05 0.02 0.01 0.03 12 1 0.09 0.04 -0.04 0.09 0.23 -0.23 0.01 0.12 -0.15 13 1 0.07 -0.02 0.08 -0.09 -0.21 -0.56 -0.06 -0.11 -0.29 14 1 0.04 0.13 -0.02 -0.36 -0.29 0.14 -0.22 -0.12 0.09 25 26 27 A A A Frequencies -- 1535.2679 1550.1201 1581.8339 Red. masses -- 1.1227 1.0534 1.6335 Frc consts -- 1.5592 1.4914 2.4082 IR Inten -- 24.9676 32.2542 196.1517 Raman Activ -- 8.7078 15.6809 9.9791 Depolar (P) -- 0.7447 0.7410 0.7321 Depolar (U) -- 0.8537 0.8512 0.8453 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 -0.01 -0.01 0.00 0.13 0.08 -0.02 2 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 3 7 -0.04 -0.01 -0.01 0.01 0.01 0.00 -0.12 -0.10 -0.01 4 7 -0.02 0.00 0.00 0.03 0.00 0.00 -0.04 -0.01 0.00 5 1 -0.03 0.00 0.01 -0.10 0.08 -0.01 -0.11 0.02 0.03 6 1 0.15 0.09 0.00 -0.02 -0.01 0.01 0.62 0.31 0.02 7 6 0.00 0.01 -0.01 0.02 0.04 -0.02 0.00 0.02 -0.01 8 1 0.02 -0.07 0.10 -0.07 0.33 -0.01 0.02 -0.05 0.10 9 1 -0.01 -0.02 0.03 -0.27 -0.39 0.48 -0.05 -0.07 0.09 10 1 0.10 -0.04 0.00 -0.18 -0.54 -0.27 0.09 -0.11 -0.04 11 6 -0.02 0.05 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 12 1 0.27 -0.24 0.55 0.01 0.00 0.00 -0.25 0.04 -0.16 13 1 -0.22 0.09 -0.06 -0.05 0.00 -0.06 0.35 -0.02 0.22 14 1 0.29 -0.57 -0.18 -0.06 -0.05 0.02 0.19 0.32 -0.02 28 29 30 A A A Frequencies -- 1801.8221 3020.5045 3031.6730 Red. masses -- 7.2335 1.0388 1.0499 Frc consts -- 13.8364 5.5837 5.6852 IR Inten -- 336.8558 50.9994 67.0653 Raman Activ -- 5.8649 112.8272 143.5118 Depolar (P) -- 0.1790 0.0252 0.1109 Depolar (U) -- 0.3036 0.0492 0.1996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 0.55 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.15 -0.30 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.02 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.09 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.49 0.24 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.22 -0.24 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 -0.05 0.02 0.00 0.00 0.00 8 1 -0.01 0.03 -0.02 -0.28 -0.08 0.02 0.00 0.00 0.00 9 1 0.02 -0.01 -0.01 0.10 0.42 0.43 0.00 0.01 0.01 10 1 -0.04 0.05 0.01 0.14 0.26 -0.68 0.00 0.01 -0.02 11 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.04 0.00 -0.05 12 1 0.09 0.09 -0.02 0.00 0.00 0.00 0.07 -0.18 -0.14 13 1 0.17 -0.07 0.00 0.00 -0.01 0.00 0.11 0.28 -0.15 14 1 0.10 0.04 -0.06 -0.01 0.00 -0.02 0.31 -0.09 0.85 31 32 33 A A A Frequencies -- 3065.4476 3109.0538 3141.0353 Red. masses -- 1.1048 1.0906 1.0971 Frc consts -- 6.1168 6.2110 6.3774 IR Inten -- 45.5930 36.8411 19.6137 Raman Activ -- 58.9931 85.0253 90.6490 Depolar (P) -- 0.7319 0.5005 0.5327 Depolar (U) -- 0.8452 0.6671 0.6952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.03 0.09 0.00 0.00 0.00 -0.08 -0.04 0.01 8 1 0.01 0.01 0.02 0.00 0.00 0.00 0.93 0.24 -0.05 9 1 -0.14 -0.55 -0.52 0.00 0.00 0.00 0.02 0.12 0.13 10 1 0.13 0.24 -0.57 0.00 0.00 -0.01 0.03 0.06 -0.19 11 6 0.00 0.00 0.00 -0.02 -0.05 0.07 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.10 -0.24 -0.15 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.29 0.75 -0.34 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.13 0.02 -0.35 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3177.1154 3612.0280 3624.8656 Red. masses -- 1.0993 1.0762 1.0765 Frc consts -- 6.5380 8.2728 8.3342 IR Inten -- 4.8584 6.6547 29.8700 Raman Activ -- 43.4022 60.7929 75.8499 Depolar (P) -- 0.6559 0.1962 0.2354 Depolar (U) -- 0.7922 0.3280 0.3811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.88 0.14 6 1 0.00 0.01 0.01 -0.46 0.80 0.37 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 -0.01 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.31 -0.72 -0.51 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 -0.11 -0.29 0.15 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.06366 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 290.07776 688.39710 949.04093 X 0.99994 0.00946 0.00567 Y -0.00947 0.99995 0.00224 Z -0.00565 -0.00230 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29859 0.12582 0.09126 Rotational constants (GHZ): 6.22158 2.62166 1.90165 Zero-point vibrational energy 316455.0 (Joules/Mol) 75.63457 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.83 164.82 201.60 285.44 329.67 (Kelvin) 461.76 612.84 737.69 848.70 946.19 1101.35 1276.44 1529.39 1658.99 1666.09 1690.18 1702.54 1741.29 1920.15 2100.18 2115.65 2148.70 2182.26 2186.15 2208.91 2230.27 2275.90 2592.42 4345.83 4361.90 4410.49 4473.23 4519.24 4571.15 5196.90 5215.37 Zero-point correction= 0.120531 (Hartree/Particle) Thermal correction to Energy= 0.128096 Thermal correction to Enthalpy= 0.129040 Thermal correction to Gibbs Free Energy= 0.088897 Sum of electronic and zero-point Energies= -303.756768 Sum of electronic and thermal Energies= -303.749204 Sum of electronic and thermal Enthalpies= -303.748260 Sum of electronic and thermal Free Energies= -303.788402 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.381 25.028 84.488 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.741 Vibrational 78.604 19.066 18.408 Vibration 1 0.599 1.964 3.947 Vibration 2 0.607 1.937 3.190 Vibration 3 0.615 1.913 2.802 Vibration 4 0.637 1.842 2.148 Vibration 5 0.652 1.797 1.886 Vibration 6 0.706 1.633 1.305 Vibration 7 0.788 1.414 0.872 Vibration 8 0.868 1.222 0.627 Vibration 9 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.128887D-40 -40.889791 -94.152224 Total V=0 0.355358D+15 14.550667 33.504148 Vib (Bot) 0.254620D-53 -53.594107 -123.404992 Vib (Bot) 1 0.265042D+01 0.423315 0.974719 Vib (Bot) 2 0.178614D+01 0.251916 0.580057 Vib (Bot) 3 0.145113D+01 0.161705 0.372339 Vib (Bot) 4 0.100567D+01 0.002456 0.005655 Vib (Bot) 5 0.859912D+00 -0.065546 -0.150925 Vib (Bot) 6 0.585390D+00 -0.232555 -0.535477 Vib (Bot) 7 0.410355D+00 -0.386840 -0.890732 Vib (Bot) 8 0.316917D+00 -0.499055 -1.149116 Vib (Bot) 9 0.255771D+00 -0.592149 -1.363472 Vib (V=0) 0.702022D+02 1.846351 4.251380 Vib (V=0) 1 0.319717D+01 0.504766 1.162267 Vib (V=0) 2 0.235480D+01 0.371955 0.856458 Vib (V=0) 3 0.203485D+01 0.308532 0.710422 Vib (V=0) 4 0.162311D+01 0.210348 0.484344 Vib (V=0) 5 0.149471D+01 0.174557 0.401932 Vib (V=0) 6 0.126986D+01 0.103755 0.238905 Vib (V=0) 7 0.114683D+01 0.059500 0.137003 Vib (V=0) 8 0.109198D+01 0.038213 0.087989 Vib (V=0) 9 0.106162D+01 0.025970 0.059798 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324826D+08 7.511650 17.296214 Rotational 0.155835D+06 5.192666 11.956554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003679 0.000000437 -0.000012296 2 8 0.000000202 0.000000803 -0.000008169 3 7 0.000004417 -0.000002607 0.000006119 4 7 -0.000000740 -0.000001063 -0.000007314 5 1 0.000001001 0.000000031 -0.000008837 6 1 -0.000002528 0.000003302 0.000011370 7 6 0.000000650 -0.000001647 0.000000352 8 1 0.000001906 -0.000001783 -0.000004204 9 1 -0.000000786 0.000001630 0.000003500 10 1 0.000005568 -0.000005428 0.000001406 11 6 -0.000001427 0.000002768 0.000002821 12 1 -0.000001186 0.000001523 0.000005029 13 1 -0.000002380 -0.000000395 0.000005147 14 1 -0.000001019 0.000002428 0.000005078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012296 RMS 0.000004349 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) 0.000000( 15) -0.000012( 29) 2 O 0.000000( 2) 0.000001( 16) -0.000008( 30) 3 N 0.000004( 3) -0.000003( 17) 0.000006( 31) 4 N -0.000001( 4) -0.000001( 18) -0.000007( 32) 5 H 0.000001( 5) 0.000000( 19) -0.000009( 33) 6 H -0.000003( 6) 0.000003( 20) 0.000011( 34) 7 C 0.000001( 7) -0.000002( 21) 0.000000( 35) 8 H 0.000002( 8) -0.000002( 22) -0.000004( 36) 9 H -0.000001( 9) 0.000002( 23) 0.000003( 37) 10 H 0.000006( 10) -0.000005( 24) 0.000001( 38) 11 C -0.000001( 11) 0.000003( 25) 0.000003( 39) 12 H -0.000001( 12) 0.000002( 26) 0.000005( 40) 13 H -0.000002( 13) 0.000000( 27) 0.000005( 41) 14 H -0.000001( 14) 0.000002( 28) 0.000005( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000012296 RMS 0.000004349 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 --- 0.00027 0.00092 0.00170 0.00502 0.00684 Eigenvalues --- 0.01401 0.01523 0.02289 0.04614 0.06140 Eigenvalues --- 0.06571 0.07437 0.09183 0.09450 0.09575 Eigenvalues --- 0.10649 0.12575 0.12994 0.13423 0.14788 Eigenvalues --- 0.20841 0.21680 0.28030 0.28431 0.37465 Eigenvalues --- 0.51807 0.63010 0.74235 0.76370 0.77149 Eigenvalues --- 0.83363 0.86712 0.98302 1.11984 1.18312 Eigenvalues --- 1.59165 Angle between quadratic step and forces= 77.17 degrees. Linear search not attempted -- first point. TrRot= -0.000147 -0.000011 -0.000423 -0.423370 0.000329 0.423309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.89326 0.00000 0.00000 -0.00046 -0.00067 0.89259 Y1 -0.40629 0.00000 0.00000 0.00006 0.00001 -0.40628 Z1 -0.12621 -0.00001 0.00000 -0.00076 -0.00150 -0.12771 X2 3.20645 0.00000 0.00000 -0.00054 -0.00080 3.20565 Y2 -0.42920 0.00000 0.00000 0.00017 0.00000 -0.42920 Z2 -0.27488 -0.00001 0.00000 -0.00189 -0.00334 -0.27821 X3 -0.51273 0.00000 0.00000 -0.00015 -0.00021 -0.51294 Y3 1.79336 0.00000 0.00000 0.00021 0.00024 1.79361 Z3 -0.08328 0.00001 0.00000 0.00084 0.00081 -0.08246 X4 -0.49891 0.00000 0.00000 -0.00052 -0.00082 -0.49973 Y4 -2.62265 0.00000 0.00000 0.00004 0.00006 -2.62259 Z4 0.02780 -0.00001 0.00000 -0.00107 -0.00169 0.02610 X5 0.64689 0.00000 0.00000 -0.00035 -0.00065 0.64624 Y5 -4.11902 0.00000 0.00000 -0.00011 -0.00021 -4.11923 Z5 0.33718 -0.00001 0.00000 -0.00239 -0.00356 0.33361 X6 -2.36686 0.00000 0.00000 -0.00013 -0.00033 -2.36719 Y6 1.66361 0.00000 0.00000 0.00074 0.00094 1.66456 Z6 -0.52139 0.00001 0.00000 0.00055 0.00106 -0.52032 X7 -3.06129 0.00000 0.00000 0.00032 0.00030 -3.06099 Y7 -2.79389 0.00000 0.00000 -0.00021 -0.00017 -2.79407 Z7 1.00354 0.00000 0.00000 0.00113 0.00125 1.00479 X8 -3.55215 0.00000 0.00000 -0.00028 -0.00035 -3.55250 Y8 -4.78831 0.00000 0.00000 -0.00031 -0.00027 -4.78858 Z8 1.21592 0.00000 0.00000 -0.00112 -0.00112 1.21480 X9 -4.43253 0.00000 0.00000 -0.00055 -0.00091 -4.43344 Y9 -1.97782 0.00000 0.00000 0.00207 0.00237 -1.97545 Z9 -0.32404 0.00000 0.00000 0.00346 0.00410 -0.31994 X10 -3.29706 0.00001 0.00000 0.00234 0.00294 -3.29412 Y10 -1.85832 -0.00001 0.00000 -0.00252 -0.00272 -1.86103 Z10 2.84352 0.00000 0.00000 0.00257 0.00288 2.84640 X11 0.71612 0.00000 0.00000 0.00053 0.00044 0.71656 Y11 4.18508 0.00000 0.00000 -0.00018 -0.00014 4.18494 Z11 -0.65049 0.00000 0.00000 0.00036 0.00029 -0.65020 X12 2.59071 0.00000 0.00000 -0.00345 -0.00328 2.58744 Y12 4.16454 0.00000 0.00000 0.00444 0.00425 4.16879 Z12 0.20484 0.00001 0.00000 0.00924 0.00861 0.21344 X13 -0.38967 0.00000 0.00000 -0.00512 -0.00488 -0.39454 Y13 5.73298 0.00000 0.00000 0.00051 0.00051 5.73348 Z13 0.15981 0.00001 0.00000 -0.00878 -0.00830 0.15151 X14 0.94206 0.00000 0.00000 0.00990 0.00922 0.95128 Y14 4.51152 0.00000 0.00000 -0.00516 -0.00487 4.50666 Z14 -2.68951 0.00001 0.00000 0.00061 0.00052 -2.68900 Item Value Threshold Converged? 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(THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 58 minutes 20.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 08:46:57 2010.