Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------- 2-Imidazolidone --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.675 -0.1299 -0.88015 C -0.71152 -0.00135 0.5074 N 0.61191 0.12982 0.92514 C 1.52757 -0.17761 -0.16716 C 0.65526 0.18165 -1.38947 H 0.76632 1.24653 -1.64438 H 1.80736 -1.24176 -0.19096 H -1.50289 0.16961 -1.37738 O -1.70235 -0.00316 1.21398 H 0.90818 -0.41702 -2.26949 H 2.44052 0.42321 -0.11855 H 0.81305 -0.17091 1.86931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.675001 -0.129899 -0.880149 2 6 0 -0.711522 -0.001350 0.507403 3 7 0 0.611914 0.129825 0.925141 4 6 0 1.527574 -0.177607 -0.167162 5 6 0 0.655260 0.181652 -1.389466 6 1 0 0.766319 1.246527 -1.644383 7 1 0 1.807359 -1.241764 -0.190957 8 1 0 -1.502888 0.169615 -1.377379 9 8 0 -1.702350 -0.003164 1.213983 10 1 0 0.908179 -0.417019 -2.269486 11 1 0 2.440518 0.423208 -0.118554 12 1 0 0.813046 -0.170908 1.869309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.393973 0.000000 3 N 2.232192 1.393985 0.000000 4 C 2.315591 2.345134 1.458107 0.000000 5 C 1.458102 2.345143 2.315593 1.544029 0.000000 6 H 2.134480 2.893336 2.805944 2.188572 1.100579 7 H 2.805947 2.893284 2.134483 1.100579 2.188576 8 H 1.011110 2.051315 3.126591 3.281598 2.158216 9 O 2.336000 1.216963 2.336008 3.517158 3.517162 10 H 2.125830 3.241500 3.254605 2.204707 1.093988 11 H 3.254599 3.241517 2.125833 1.093988 2.204703 12 H 3.126577 2.051303 1.011112 2.158196 3.281587 6 7 8 9 10 6 H 0.000000 7 H 3.063952 0.000000 8 H 2.525932 3.789105 0.000000 9 O 3.978230 3.978195 2.604764 0.000000 10 H 1.782768 2.410189 2.636899 4.372721 0.000000 11 H 2.410177 1.782769 4.147217 4.372734 2.771382 12 H 3.789108 2.525883 4.002561 2.604766 4.147197 11 12 11 H 0.000000 12 H 2.636899 0.000000 Stoichiometry C3H6N2O Framework group C1[X(C3H6N2O)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.038746 1.102016 0.176697 2 6 0 0.873913 -0.000002 0.000027 3 7 0 0.038741 -1.102017 -0.176741 4 6 0 -1.340508 -0.757763 0.147658 5 6 0 -1.340513 0.757764 -0.147646 6 1 0 -1.580554 0.945811 -1.205140 7 1 0 -1.580509 -0.945816 1.205160 8 1 0 0.423645 1.999453 -0.085605 9 8 0 2.090875 0.000000 0.000000 10 1 0 -2.056476 1.301486 0.475709 11 1 0 -2.056496 -1.301479 -0.475674 12 1 0 0.423632 -1.999444 0.085617 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6730170 3.5976937 2.5678247 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 0.073218791523 2.082508352335 0.333909228231 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 0.073218791523 2.082508352335 0.333909228231 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 0.073218791523 2.082508352335 0.333909228231 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.073218791523 2.082508352335 0.333909228231 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.651455296716 -0.000003757643 0.000051190315 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.651455296716 -0.000003757643 0.000051190315 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.651455296716 -0.000003757643 0.000051190315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.651455296716 -0.000003757643 0.000051190315 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 0.073210423586 -2.082510069372 -0.333991389229 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 0.073210423586 -2.082510069372 -0.333991389229 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 0.073210423586 -2.082510069372 -0.333991389229 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 0.073210423586 -2.082510069372 -0.333991389229 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.533193356216 -1.431963904549 0.279033705660 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 C4 Shell 14 SP 3 bf 47 - 50 -2.533193356216 -1.431963904549 0.279033705660 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 C4 Shell 15 SP 1 bf 51 - 54 -2.533193356216 -1.431963904549 0.279033705660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.533193356216 -1.431963904549 0.279033705660 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.533202552388 1.431966034778 -0.279009972354 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.533202552388 1.431966034778 -0.279009972354 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.533202552388 1.431966034778 -0.279009972354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.533202552388 1.431966034778 -0.279009972354 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -2.986813587210 1.787324184744 -2.277384270406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -2.986813587210 1.787324184744 -2.277384270406 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -2.986728389407 -1.787333778489 2.277422480235 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -2.986728389407 -1.787333778489 2.277422480235 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.800573486958 3.778418344633 -0.161770614306 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 0.800573486958 3.778418344633 -0.161770614306 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 27 S 6 bf 82 - 82 3.951181509781 0.000000000000 0.000000000000 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 O9 Shell 28 SP 3 bf 83 - 86 3.951181509781 0.000000000000 0.000000000000 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 O9 Shell 29 SP 1 bf 87 - 90 3.951181509781 0.000000000000 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 30 D 1 bf 91 - 96 3.951181509781 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.886177244794 2.459452142331 0.898960645317 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.886177244794 2.459452142331 0.898960645317 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.886214876344 -2.459438329075 -0.898893971824 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.886214876344 -2.459438329075 -0.898893971824 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.800547698116 -3.778401023868 0.161793341823 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.800547698116 -3.778401023868 0.161793341823 0.1612777588D+00 0.1000000000D+01 There are 102 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.7083725997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 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) 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) 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) = -302.673286037 A.U. after 13 cycles Convg = 0.9667D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 44.00 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09927 -14.34984 -14.34983 -10.29899 -10.23581 Alpha occ. eigenvalues -- -10.23561 -1.03679 -0.95587 -0.87865 -0.74672 Alpha occ. eigenvalues -- -0.63525 -0.61518 -0.50787 -0.50724 -0.47532 Alpha occ. eigenvalues -- -0.43975 -0.40489 -0.40028 -0.39059 -0.38612 Alpha occ. eigenvalues -- -0.25850 -0.24863 -0.24593 Alpha virt. eigenvalues -- 0.06023 0.07525 0.10690 0.10815 0.13816 Alpha virt. eigenvalues -- 0.15338 0.16724 0.18032 0.19300 0.26057 Alpha virt. eigenvalues -- 0.27177 0.33504 0.40768 0.51437 0.52951 Alpha virt. eigenvalues -- 0.54694 0.54725 0.59860 0.63573 0.63636 Alpha virt. eigenvalues -- 0.63710 0.66088 0.70750 0.77314 0.77446 Alpha virt. eigenvalues -- 0.82137 0.83731 0.84336 0.87443 0.90134 Alpha virt. eigenvalues -- 0.91019 0.91811 0.98352 1.00238 1.05212 Alpha virt. eigenvalues -- 1.06833 1.06864 1.18775 1.20427 1.29297 Alpha virt. eigenvalues -- 1.30284 1.42721 1.50568 1.55768 1.66806 Alpha virt. eigenvalues -- 1.67193 1.69217 1.78147 1.80694 1.83613 Alpha virt. eigenvalues -- 1.85750 1.87352 1.94940 1.97896 1.99740 Alpha virt. eigenvalues -- 2.06279 2.06786 2.16380 2.17439 2.22199 Alpha virt. eigenvalues -- 2.27162 2.40146 2.42222 2.47129 2.51918 Alpha virt. eigenvalues -- 2.56391 2.64269 2.66971 2.68336 2.76242 Alpha virt. eigenvalues -- 2.92560 3.06929 3.12885 3.89244 3.97307 Alpha virt. eigenvalues -- 4.06339 4.25333 4.46385 4.58392 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.09927 -14.34984 -14.34983 -10.29899 -10.23581 1 1 N 1S 0.00001 0.75519 0.64423 -0.00014 -0.00008 2 2S 0.00008 0.02655 0.02259 -0.00002 -0.00004 3 2PX -0.00005 -0.00001 -0.00001 -0.00007 0.00009 4 2PY -0.00003 -0.00006 0.00001 0.00017 0.00001 5 2PZ 0.00001 -0.00051 -0.00041 0.00000 0.00002 6 3S -0.00128 0.00285 0.00292 0.00258 0.00062 7 3PX 0.00061 0.00006 0.00005 -0.00059 -0.00070 8 3PY 0.00074 0.00007 0.00000 -0.00059 0.00079 9 3PZ -0.00002 0.00028 0.00012 0.00027 -0.00001 10 4XX -0.00002 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0.00058 0.00001 -0.00002 0.00028 80 8 H 1S 0.00004 0.00000 0.00006 0.00000 0.00000 81 2S 0.00044 -0.00004 0.00010 -0.00001 0.00000 82 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00033 -0.00032 0.00186 0.00284 0.00130 98 2S -0.00020 -0.00116 0.00036 0.00067 0.00026 99 11 H 1S 0.00004 0.00000 0.00003 0.00000 0.00001 100 2S 0.00007 -0.00012 0.00012 0.00001 0.00007 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21682 77 2S 0.11327 0.16408 78 7 H 1S 0.00000 0.00040 0.21682 79 2S 0.00040 0.00479 0.11327 0.16408 80 8 H 1S -0.00001 -0.00042 0.00000 -0.00001 0.20505 81 2S -0.00028 -0.00200 -0.00001 -0.00029 0.06433 82 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00002 0.00000 -0.00002 -0.00019 88 3PX 0.00000 -0.00003 0.00000 -0.00003 -0.00025 89 3PY 0.00000 0.00000 0.00000 0.00000 -0.00013 90 3PZ 0.00000 0.00010 0.00000 0.00010 -0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00060 -0.00939 -0.00002 -0.00119 0.00000 98 2S -0.00867 -0.02833 -0.00070 -0.00369 0.00006 99 11 H 1S -0.00002 -0.00119 -0.00060 -0.00939 0.00000 100 2S -0.00070 -0.00369 -0.00867 -0.02833 0.00000 101 12 H 1S 0.00000 -0.00001 -0.00001 -0.00042 0.00000 102 2S -0.00001 -0.00029 -0.00028 -0.00200 0.00000 81 82 83 84 85 81 2S 0.06594 82 9 O 1S -0.00001 2.07799 83 2S 0.00023 -0.04205 0.49509 84 2PX -0.00031 0.00000 0.00000 0.57835 85 2PY 0.00091 0.00000 0.00000 0.00000 0.78216 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00036 -0.03992 0.44564 0.00000 0.00000 88 3PX -0.00167 0.00000 0.00000 0.15912 0.00000 89 3PY 0.00477 0.00000 0.00000 0.00000 0.26291 90 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 91 4XX -0.00004 -0.00034 -0.00635 0.00000 0.00000 92 4YY 0.00005 -0.00040 -0.00566 0.00000 0.00000 93 4ZZ 0.00002 -0.00044 -0.00457 0.00000 0.00000 94 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00004 0.00000 0.00000 0.00000 0.00000 98 2S -0.00038 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00004 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00013 -0.00001 0.00023 -0.00031 0.00091 86 87 88 89 90 86 2PZ 0.63123 87 3S 0.00000 0.73367 88 3PX 0.00000 0.00000 0.17672 89 3PY 0.00000 0.00000 0.00000 0.35256 90 3PZ 0.21423 0.00000 0.00000 0.00000 0.29155 91 4XX 0.00000 -0.01674 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00747 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00569 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00005 -0.00003 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00005 -0.00003 0.00001 101 12 H 1S 0.00000 -0.00019 -0.00025 -0.00013 -0.00001 102 2S 0.00000 0.00036 -0.00167 0.00477 -0.00001 91 92 93 94 95 91 4XX 0.00330 92 4YY -0.00007 0.00053 93 4ZZ -0.00009 0.00016 0.00042 94 4XY 0.00000 0.00000 0.00000 0.00174 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00220 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00004 0.00005 0.00002 0.00002 0.00000 96 97 98 99 100 96 4YZ 0.00001 97 10 H 1S 0.00000 0.21675 98 2S 0.00000 0.10807 0.14348 99 11 H 1S 0.00000 0.00000 0.00013 0.21675 100 2S 0.00000 0.00013 0.00062 0.10807 0.14347 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 102 2S 0.00000 0.00000 -0.00004 -0.00004 -0.00038 101 102 101 12 H 1S 0.20505 102 2S 0.06434 0.06594 Gross orbital populations: 1 1 1 N 1S 1.99163 2 2S 0.76918 3 2PX 0.76762 4 2PY 0.79187 5 2PZ 0.99210 6 3S 0.86326 7 3PX 0.32710 8 3PY 0.37718 9 3PZ 0.71214 10 4XX 0.00242 11 4YY 0.01546 12 4ZZ -0.02423 13 4XY 0.01106 14 4XZ 0.00593 15 4YZ 0.00489 16 2 C 1S 1.99195 17 2S 0.72748 18 2PX 0.75163 19 2PY 0.67996 20 2PZ 0.53168 21 3S 0.16601 22 3PX -0.04580 23 3PY 0.11809 24 3PZ 0.28238 25 4XX 0.01573 26 4YY -0.00437 27 4ZZ -0.03181 28 4XY 0.05756 29 4XZ 0.02886 30 4YZ 0.01363 31 3 N 1S 1.99163 32 2S 0.76918 33 2PX 0.76761 34 2PY 0.79187 35 2PZ 0.99209 36 3S 0.86328 37 3PX 0.32709 38 3PY 0.37718 39 3PZ 0.71213 40 4XX 0.00242 41 4YY 0.01546 42 4ZZ -0.02423 43 4XY 0.01106 44 4XZ 0.00593 45 4YZ 0.00489 46 4 C 1S 1.99201 47 2S 0.68812 48 2PX 0.65002 49 2PY 0.70141 50 2PZ 0.73727 51 3S 0.54708 52 3PX 0.19315 53 3PY 0.25689 54 3PZ 0.32263 55 4XX 0.00661 56 4YY -0.00193 57 4ZZ 0.00759 58 4XY 0.00922 59 4XZ 0.01377 60 4YZ 0.00589 61 5 C 1S 1.99201 62 2S 0.68812 63 2PX 0.65001 64 2PY 0.70141 65 2PZ 0.73728 66 3S 0.54707 67 3PX 0.19314 68 3PY 0.25689 69 3PZ 0.32263 70 4XX 0.00661 71 4YY -0.00193 72 4ZZ 0.00759 73 4XY 0.00922 74 4XZ 0.01377 75 4YZ 0.00589 76 6 H 1S 0.53228 77 2S 0.31536 78 7 H 1S 0.53228 79 2S 0.31536 80 8 H 1S 0.50472 81 2S 0.16387 82 9 O 1S 1.99237 83 2S 0.89749 84 2PX 0.89496 85 2PY 1.08957 86 2PZ 0.90077 87 3S 1.04669 88 3PX 0.45013 89 3PY 0.66772 90 3PZ 0.59401 91 4XX 0.00011 92 4YY -0.01417 93 4ZZ -0.01164 94 4XY 0.00686 95 4XZ 0.01007 96 4YZ 0.00009 97 10 H 1S 0.53277 98 2S 0.30966 99 11 H 1S 0.53277 100 2S 0.30966 101 12 H 1S 0.50472 102 2S 0.16387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.072825 0.296477 -0.143955 -0.035292 0.274896 -0.051672 2 C 0.296477 4.165673 0.296473 -0.046762 -0.046767 0.003503 3 N -0.143955 0.296473 7.072831 0.274887 -0.035291 -0.000642 4 C -0.035292 -0.046762 0.274887 4.921292 0.347257 -0.030098 5 C 0.274896 -0.046767 -0.035291 0.347257 4.921271 0.369081 6 H -0.051672 0.003503 -0.000642 -0.030098 0.369081 0.607435 7 H -0.000641 0.003502 -0.051670 0.369081 -0.030100 0.005585 8 H 0.306788 -0.020041 0.007268 0.005069 -0.030328 -0.002705 9 O -0.083593 0.647489 -0.083591 0.002636 0.002635 0.000047 10 H -0.038820 0.001748 0.003324 -0.030131 0.382120 -0.046990 11 H 0.003324 0.001749 -0.038820 0.382120 -0.030131 -0.005596 12 H 0.007268 -0.020041 0.306784 -0.030329 0.005069 -0.000305 7 8 9 10 11 12 1 N -0.000641 0.306788 -0.083593 -0.038820 0.003324 0.007268 2 C 0.003502 -0.020041 0.647489 0.001748 0.001749 -0.020041 3 N -0.051670 0.007268 -0.083591 0.003324 -0.038820 0.306784 4 C 0.369081 0.005069 0.002636 -0.030131 0.382120 -0.030329 5 C -0.030100 -0.030328 0.002635 0.382120 -0.030131 0.005069 6 H 0.005585 -0.002705 0.000047 -0.046990 -0.005596 -0.000305 7 H 0.607438 -0.000305 0.000047 -0.005596 -0.046989 -0.002706 8 H -0.000305 0.399654 0.003732 -0.000363 -0.000047 -0.000140 9 O 0.000047 0.003732 8.032027 -0.000064 -0.000064 0.003732 10 H -0.005596 -0.000363 -0.000064 0.576371 0.000878 -0.000047 11 H -0.046989 -0.000047 -0.000064 0.000878 0.576367 -0.000362 12 H -0.002706 -0.000140 0.003732 -0.000047 -0.000362 0.399662 Mulliken atomic charges: 1 1 N -0.607604 2 C 0.716997 3 N -0.607598 4 C -0.129730 5 C -0.129712 6 H 0.152356 7 H 0.152354 8 H 0.331417 9 O -0.525035 10 H 0.157570 11 H 0.157571 12 H 0.331415 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.276187 2 C 0.716997 3 N -0.276183 4 C 0.180196 5 C 0.180213 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.525035 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.679565 2 C 1.280400 3 N -0.679531 4 C 0.371501 5 C 0.371511 6 H -0.080559 7 H -0.080560 8 H 0.197966 9 O -0.825915 10 H -0.036602 11 H -0.036598 12 H 0.197954 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.481599 2 C 1.280400 3 N -0.481577 4 C 0.254342 5 C 0.254350 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.825915 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.1331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0981 Y= 0.0001 Z= 0.0002 Tot= 4.0981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0973 YY= -28.5227 ZZ= -36.0554 XY= 0.0001 XZ= 0.0001 YZ= -2.2710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8722 YY= 6.7024 ZZ= -0.8303 XY= 0.0001 XZ= 0.0001 YZ= -2.2710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5891 YYY= 0.0006 ZZZ= 0.0002 XYY= 4.7188 XXY= 0.0001 XXZ= -0.0002 XZZ= 1.3550 YZZ= 0.0001 YYZ= 0.0002 XYZ= -0.8547 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.3658 YYYY= -154.1087 ZZZZ= -50.9453 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= -4.8868 ZZZX= 0.0000 ZZZY= -2.9992 XXYY= -88.6923 XXZZ= -67.6023 YYZZ= -42.9290 XXYZ= 1.3412 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.437083725997D+02 E-N=-1.193428007135D+03 KE= 2.998929603962D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.09927 29.02581 2 (A)--O -14.34984 21.95671 3 (A)--O -14.34983 21.95610 4 (A)--O -10.29899 15.88670 5 (A)--O -10.23581 15.88280 6 (A)--O -10.23561 15.88838 7 (A)--O -1.03679 2.26996 8 (A)--O -0.95587 2.14016 9 (A)--O -0.87865 1.97120 10 (A)--O -0.74672 1.65337 11 (A)--O -0.63525 1.49374 12 (A)--O -0.61518 1.52924 13 (A)--O -0.50787 1.04967 14 (A)--O -0.50724 1.65012 15 (A)--O -0.47532 1.63045 16 (A)--O -0.43975 1.45819 17 (A)--O -0.40489 1.13641 18 (A)--O -0.40028 2.36503 19 (A)--O -0.39059 1.48642 20 (A)--O -0.38612 1.41132 21 (A)--O -0.25850 2.19765 22 (A)--O -0.24863 1.69845 23 (A)--O -0.24593 2.20860 24 (A)--V 0.06023 2.06369 25 (A)--V 0.07525 1.04263 26 (A)--V 0.10690 1.01972 27 (A)--V 0.10815 1.31078 28 (A)--V 0.13816 1.04306 29 (A)--V 0.15338 1.36262 30 (A)--V 0.16724 1.63839 31 (A)--V 0.18032 1.66914 32 (A)--V 0.19300 1.08143 33 (A)--V 0.26057 1.84055 34 (A)--V 0.27177 2.40103 35 (A)--V 0.33504 1.55288 36 (A)--V 0.40768 2.75005 37 (A)--V 0.51437 1.75023 38 (A)--V 0.52951 1.96212 39 (A)--V 0.54694 2.13741 40 (A)--V 0.54725 2.70513 41 (A)--V 0.59860 2.47003 42 (A)--V 0.63573 2.39478 43 (A)--V 0.63636 1.88414 44 (A)--V 0.63710 1.94319 45 (A)--V 0.66088 2.55592 46 (A)--V 0.70750 3.16056 47 (A)--V 0.77314 2.66346 48 (A)--V 0.77446 2.84043 49 (A)--V 0.82137 2.64765 50 (A)--V 0.83731 2.57277 51 (A)--V 0.84336 2.48102 52 (A)--V 0.87443 2.98775 53 (A)--V 0.90134 2.77792 54 (A)--V 0.91019 2.80656 55 (A)--V 0.91811 2.60124 56 (A)--V 0.98352 2.65737 57 (A)--V 1.00238 2.56165 58 (A)--V 1.05212 3.24606 59 (A)--V 1.06833 2.89525 60 (A)--V 1.06864 2.16542 61 (A)--V 1.18775 2.41284 62 (A)--V 1.20427 2.71707 63 (A)--V 1.29297 2.67771 64 (A)--V 1.30284 2.58984 65 (A)--V 1.42721 2.61888 66 (A)--V 1.50568 2.57134 67 (A)--V 1.55768 2.70450 68 (A)--V 1.66806 2.74813 69 (A)--V 1.67193 2.99515 70 (A)--V 1.69217 2.89916 71 (A)--V 1.78147 3.00186 72 (A)--V 1.80694 2.92044 73 (A)--V 1.83613 3.50949 74 (A)--V 1.85750 3.31251 75 (A)--V 1.87352 3.00114 76 (A)--V 1.94940 3.33428 77 (A)--V 1.97896 3.34624 78 (A)--V 1.99740 3.47334 79 (A)--V 2.06279 3.59801 80 (A)--V 2.06786 3.55532 81 (A)--V 2.16380 3.65926 82 (A)--V 2.17439 3.56265 83 (A)--V 2.22199 3.71781 84 (A)--V 2.27162 3.62314 85 (A)--V 2.40146 4.00554 86 (A)--V 2.42222 3.74849 87 (A)--V 2.47129 3.91833 88 (A)--V 2.51918 3.99931 89 (A)--V 2.56391 4.45866 90 (A)--V 2.64269 4.24900 91 (A)--V 2.66971 4.43598 92 (A)--V 2.68336 4.21208 93 (A)--V 2.76242 4.17096 94 (A)--V 2.92560 4.85247 95 (A)--V 3.06929 5.22812 96 (A)--V 3.12885 4.91867 97 (A)--V 3.89244 10.12258 98 (A)--V 3.97307 10.36584 99 (A)--V 4.06339 10.18058 100 (A)--V 4.25333 10.31977 101 (A)--V 4.46385 10.46890 102 (A)--V 4.58392 11.36677 Total kinetic energy from orbitals= 2.998929603962D+02 Exact polarizability: 55.232 0.000 45.605 0.000 -0.514 31.173 Approx polarizability: 80.978 0.000 63.178 0.000 1.427 44.705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000021536 -0.000019537 -0.000033389 2 6 -0.000008129 0.000016099 0.000005092 3 7 0.000036998 0.000008232 -0.000008647 4 6 0.000004463 -0.000013562 0.000052940 5 6 -0.000049118 0.000014338 -0.000021279 6 1 0.000009530 0.000017607 0.000000357 7 1 0.000003107 -0.000017760 -0.000010015 8 1 -0.000009896 -0.000003535 0.000006966 9 8 -0.000031718 -0.000005767 0.000023242 10 1 0.000018333 -0.000017714 -0.000009030 11 1 0.000014089 0.000017505 -0.000013691 12 1 -0.000009194 0.000004094 0.000007455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052940 RMS 0.000019752 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000022( 1) -0.000020( 13) -0.000033( 25) 2 C -0.000008( 2) 0.000016( 14) 0.000005( 26) 3 N 0.000037( 3) 0.000008( 15) -0.000009( 27) 4 C 0.000004( 4) -0.000014( 16) 0.000053( 28) 5 C -0.000049( 5) 0.000014( 17) -0.000021( 29) 6 H 0.000010( 6) 0.000018( 18) 0.000000( 30) 7 H 0.000003( 7) -0.000018( 19) -0.000010( 31) 8 H -0.000010( 8) -0.000004( 20) 0.000007( 32) 9 O -0.000032( 9) -0.000006( 21) 0.000023( 33) 10 H 0.000018( 10) -0.000018( 22) -0.000009( 34) 11 H 0.000014( 11) 0.000018( 23) -0.000014( 35) 12 H -0.000009( 12) 0.000004( 24) 0.000007( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000052940 RMS 0.000019752 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.7083725997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 243.7083725997 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) = -302.676431340 A.U. after 9 cycles Convg = 0.7502D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10132 -14.34970 -14.34969 -10.30021 -10.23240 Alpha occ. eigenvalues -- -10.23220 -1.03814 -0.95604 -0.87822 -0.74432 Alpha occ. eigenvalues -- -0.63293 -0.61499 -0.50582 -0.50549 -0.47534 Alpha occ. eigenvalues -- -0.43758 -0.40272 -0.40164 -0.39115 -0.38321 Alpha occ. eigenvalues -- -0.26026 -0.24774 -0.24754 Alpha virt. eigenvalues -- 0.05920 0.07670 0.10853 0.11158 0.14222 Alpha virt. eigenvalues -- 0.15644 0.16915 0.18334 0.19793 0.26324 Alpha virt. eigenvalues -- 0.27129 0.33397 0.40739 0.51775 0.53043 Alpha virt. eigenvalues -- 0.54945 0.55028 0.59889 0.63673 0.63717 Alpha virt. eigenvalues -- 0.63793 0.66140 0.70730 0.77397 0.77516 Alpha virt. eigenvalues -- 0.82194 0.84106 0.84350 0.87460 0.90225 Alpha virt. eigenvalues -- 0.91384 0.91978 0.98446 1.00329 1.04917 Alpha virt. eigenvalues -- 1.06577 1.07025 1.18845 1.20366 1.29243 Alpha virt. eigenvalues -- 1.30333 1.42700 1.50648 1.55876 1.66967 Alpha virt. eigenvalues -- 1.67238 1.69265 1.78090 1.80533 1.83532 Alpha virt. eigenvalues -- 1.85809 1.87201 1.95021 1.98029 1.99881 Alpha virt. eigenvalues -- 2.06468 2.06979 2.16422 2.17501 2.22320 Alpha virt. eigenvalues -- 2.27315 2.40353 2.42214 2.47305 2.51959 Alpha virt. eigenvalues -- 2.56421 2.64358 2.67051 2.68462 2.76181 Alpha virt. eigenvalues -- 2.92340 3.06775 3.12783 3.89279 3.97331 Alpha virt. eigenvalues -- 4.06231 4.25513 4.46706 4.58223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.071443 0.299316 -0.143109 -0.034846 0.272238 -0.051643 2 C 0.299316 4.164315 0.299312 -0.047169 -0.047174 0.003459 3 N -0.143109 0.299312 7.071448 0.272231 -0.034844 -0.000643 4 C -0.034846 -0.047169 0.272231 4.922601 0.347355 -0.030284 5 C 0.272238 -0.047174 -0.034844 0.347355 4.922580 0.370880 6 H -0.051643 0.003459 -0.000643 -0.030284 0.370880 0.600880 7 H -0.000642 0.003458 -0.051642 0.370880 -0.030286 0.005476 8 H 0.306556 -0.020730 0.007318 0.005082 -0.030255 -0.002716 9 O -0.083971 0.646603 -0.083970 0.002608 0.002608 0.000044 10 H -0.038381 0.001816 0.003267 -0.029726 0.383518 -0.045357 11 H 0.003266 0.001817 -0.038381 0.383518 -0.029726 -0.005473 12 H 0.007318 -0.020729 0.306552 -0.030256 0.005082 -0.000305 7 8 9 10 11 12 1 N -0.000642 0.306556 -0.083971 -0.038381 0.003266 0.007318 2 C 0.003458 -0.020730 0.646603 0.001816 0.001817 -0.020729 3 N -0.051642 0.007318 -0.083970 0.003267 -0.038381 0.306552 4 C 0.370880 0.005082 0.002608 -0.029726 0.383518 -0.030256 5 C -0.030286 -0.030255 0.002608 0.383518 -0.029726 0.005082 6 H 0.005476 -0.002716 0.000044 -0.045357 -0.005473 -0.000305 7 H 0.600884 -0.000305 0.000044 -0.005473 -0.045356 -0.002717 8 H -0.000305 0.402805 0.003745 -0.000380 -0.000049 -0.000140 9 O 0.000044 0.003745 8.043802 -0.000063 -0.000063 0.003745 10 H -0.005473 -0.000380 -0.000063 0.565487 0.000849 -0.000049 11 H -0.045356 -0.000049 -0.000063 0.000849 0.565482 -0.000380 12 H -0.002717 -0.000140 0.003745 -0.000049 -0.000380 0.402814 Mulliken atomic charges: 1 1 N -0.607545 2 C 0.715706 3 N -0.607538 4 C -0.131994 5 C -0.131977 6 H 0.155680 7 H 0.155678 8 H 0.329068 9 O -0.535132 10 H 0.164493 11 H 0.164494 12 H 0.329066 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.278476 2 C 0.715706 3 N -0.278473 4 C 0.188178 5 C 0.188196 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.535132 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.678408 2 C 1.283017 3 N -0.678373 4 C 0.367098 5 C 0.367107 6 H -0.075989 7 H -0.075991 8 H 0.195313 9 O -0.840046 10 H -0.029517 11 H -0.029513 12 H 0.195301 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.483095 2 C 1.283017 3 N -0.483072 4 C 0.261594 5 C 0.261601 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.840046 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.0289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3628 Y= 0.0001 Z= 0.0002 Tot= 4.3628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0458 YY= -28.4837 ZZ= -36.0059 XY= 0.0001 XZ= 0.0001 YZ= -2.2638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8674 YY= 6.6948 ZZ= -0.8274 XY= 0.0001 XZ= 0.0001 YZ= -2.2638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.1644 YYY= 0.0006 ZZZ= 0.0002 XYY= 4.3493 XXY= 0.0001 XXZ= -0.0002 XZZ= 1.1480 YZZ= 0.0001 YYZ= 0.0002 XYZ= -0.8698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.0178 YYYY= -154.0998 ZZZZ= -50.7472 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= -4.8274 ZZZX= 0.0000 ZZZY= -3.0406 XXYY= -88.2177 XXZZ= -67.3686 YYZZ= -42.8255 XXYZ= 1.3886 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.437083725997D+02 E-N=-1.193463726403D+03 KE= 2.998946942966D+02 Exact polarizability: 55.012 0.000 45.663 0.000 -0.525 31.069 Approx polarizability: 80.505 0.000 63.359 0.000 1.436 44.567 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001463874 -0.000611781 -0.000144492 2 6 -0.003776987 0.000001316 -0.000016098 3 7 0.001465530 0.000611480 0.000155961 4 6 -0.001108944 0.000125823 0.000075428 5 6 -0.001108516 -0.000125643 -0.000076283 6 1 0.000128110 0.000028582 0.000186349 7 1 0.000127360 -0.000028065 -0.000186149 8 1 -0.000175579 0.000013746 0.000014341 9 8 0.002874758 -0.000000732 0.000005637 10 1 0.000142788 -0.000145451 -0.000119762 11 1 0.000143480 0.000145113 0.000120008 12 1 -0.000175874 -0.000014388 -0.000014941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003776987 RMS 0.000918847 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.7083725997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 243.7083725997 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) = -302.670337974 A.U. after 9 cycles Convg = 0.8500D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09725 -14.35000 -14.35000 -10.29776 -10.23923 Alpha occ. eigenvalues -- -10.23903 -1.03550 -0.95568 -0.87911 -0.74914 Alpha occ. eigenvalues -- -0.63760 -0.61539 -0.51033 -0.50873 -0.47530 Alpha occ. eigenvalues -- -0.44194 -0.40812 -0.39795 -0.39002 -0.38890 Alpha occ. eigenvalues -- -0.25683 -0.24952 -0.24424 Alpha virt. eigenvalues -- 0.06122 0.07332 0.10485 0.10507 0.13385 Alpha virt. eigenvalues -- 0.15094 0.16536 0.17732 0.18805 0.25788 Alpha virt. eigenvalues -- 0.27223 0.33611 0.40796 0.51096 0.52849 Alpha virt. eigenvalues -- 0.54357 0.54505 0.59805 0.63420 0.63545 Alpha virt. eigenvalues -- 0.63715 0.66033 0.70778 0.77225 0.77372 Alpha virt. eigenvalues -- 0.81960 0.83354 0.84431 0.87417 0.90002 Alpha virt. eigenvalues -- 0.90661 0.91695 0.98258 1.00148 1.05502 Alpha virt. eigenvalues -- 1.06704 1.07089 1.18708 1.20491 1.29353 Alpha virt. eigenvalues -- 1.30234 1.42740 1.50488 1.55657 1.66649 Alpha virt. eigenvalues -- 1.67144 1.69164 1.78186 1.80851 1.83689 Alpha virt. eigenvalues -- 1.85710 1.87503 1.94855 1.97766 1.99598 Alpha virt. eigenvalues -- 2.06089 2.06592 2.16338 2.17375 2.22079 Alpha virt. eigenvalues -- 2.27010 2.39938 2.42227 2.46956 2.51874 Alpha virt. eigenvalues -- 2.56360 2.64181 2.66891 2.68205 2.76307 Alpha virt. eigenvalues -- 2.92776 3.07086 3.12986 3.89206 3.97280 Alpha virt. eigenvalues -- 4.06440 4.25159 4.46065 4.58562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.074319 0.293601 -0.144810 -0.035725 0.277405 -0.051696 2 C 0.293601 4.167341 0.293597 -0.046357 -0.046362 0.003552 3 N -0.144810 0.293597 7.074325 0.277397 -0.035723 -0.000642 4 C -0.035725 -0.046357 0.277397 4.920414 0.347090 -0.029909 5 C 0.277405 -0.046362 -0.035723 0.347090 4.920392 0.367208 6 H -0.051696 0.003552 -0.000642 -0.029909 0.367208 0.614103 7 H -0.000642 0.003550 -0.051694 0.367207 -0.029910 0.005696 8 H 0.307003 -0.019367 0.007219 0.005057 -0.030400 -0.002694 9 O -0.083207 0.648232 -0.083205 0.002663 0.002663 0.000051 10 H -0.039262 0.001676 0.003382 -0.030539 0.380574 -0.048668 11 H 0.003382 0.001677 -0.039262 0.380574 -0.030538 -0.005719 12 H 0.007220 -0.019367 0.306999 -0.030401 0.005057 -0.000306 7 8 9 10 11 12 1 N -0.000642 0.307003 -0.083207 -0.039262 0.003382 0.007220 2 C 0.003550 -0.019367 0.648232 0.001676 0.001677 -0.019367 3 N -0.051694 0.007219 -0.083205 0.003382 -0.039262 0.306999 4 C 0.367207 0.005057 0.002663 -0.030539 0.380574 -0.030401 5 C -0.029910 -0.030400 0.002663 0.380574 -0.030538 0.005057 6 H 0.005696 -0.002694 0.000051 -0.048668 -0.005719 -0.000306 7 H 0.614106 -0.000306 0.000051 -0.005719 -0.048667 -0.002695 8 H -0.000306 0.396534 0.003719 -0.000345 -0.000045 -0.000140 9 O 0.000051 0.003719 8.020345 -0.000064 -0.000064 0.003718 10 H -0.005719 -0.000345 -0.000064 0.587510 0.000906 -0.000045 11 H -0.048667 -0.000045 -0.000064 0.000906 0.587505 -0.000345 12 H -0.002695 -0.000140 0.003718 -0.000045 -0.000345 0.396542 Mulliken atomic charges: 1 1 N -0.607588 2 C 0.718228 3 N -0.607581 4 C -0.127472 5 C -0.127454 6 H 0.149024 7 H 0.149023 8 H 0.333766 9 O -0.514901 10 H 0.150595 11 H 0.150597 12 H 0.333763 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.273822 2 C 0.718228 3 N -0.273819 4 C 0.172148 5 C 0.172165 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.514901 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.680664 2 C 1.277720 3 N -0.680628 4 C 0.375920 5 C 0.375931 6 H -0.085136 7 H -0.085137 8 H 0.200625 9 O -0.811743 10 H -0.043752 11 H -0.043748 12 H 0.200612 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.480039 2 C 1.277720 3 N -0.480016 4 C 0.247036 5 C 0.247043 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.811743 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.2398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8322 Y= 0.0001 Z= 0.0002 Tot= 3.8322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1510 YY= -28.5623 ZZ= -36.1057 XY= 0.0001 XZ= 0.0001 YZ= -2.2781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8780 YY= 6.7107 ZZ= -0.8327 XY= 0.0001 XZ= 0.0001 YZ= -2.2781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0053 YYY= 0.0006 ZZZ= 0.0002 XYY= 5.0909 XXY= 0.0001 XXZ= -0.0002 XZZ= 1.5638 YZZ= 0.0001 YYZ= 0.0003 XYZ= -0.8390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.7375 YYYY= -154.1227 ZZZZ= -51.1464 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= -4.9465 ZZZX= 0.0000 ZZZY= -2.9570 XXYY= -89.1742 XXZZ= -67.8402 YYZZ= -43.0339 XXYZ= 1.2924 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.437083725997D+02 E-N=-1.193391984784D+03 KE= 2.998912421387D+02 Exact polarizability: 55.462 0.000 45.548 0.000 -0.503 31.275 Approx polarizability: 81.474 0.000 63.004 0.000 1.420 44.847 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001542092 0.000638616 0.000188394 2 6 0.003785063 0.000001196 -0.000016047 3 7 -0.001540277 -0.000638804 -0.000177039 4 6 0.001172818 -0.000215842 -0.000046793 5 6 0.001173374 0.000216034 0.000045947 6 1 -0.000152784 -0.000036708 -0.000228998 7 1 -0.000153511 0.000037228 0.000229196 8 1 0.000204820 -0.000008114 -0.000008391 9 8 -0.002743224 -0.000000765 0.000005722 10 1 -0.000204703 0.000143219 0.000161980 11 1 -0.000204002 -0.000143554 -0.000161716 12 1 0.000204517 0.000007494 0.000007746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003785063 RMS 0.000924227 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.7083725997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 243.7083725992 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) = -302.673367397 A.U. after 9 cycles Convg = 0.4906D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09927 -14.35161 -14.34809 -10.29899 -10.23725 Alpha occ. eigenvalues -- -10.23419 -1.03680 -0.95590 -0.87864 -0.74675 Alpha occ. eigenvalues -- -0.63524 -0.61521 -0.50818 -0.50701 -0.47531 Alpha occ. eigenvalues -- -0.43974 -0.40487 -0.40027 -0.39061 -0.38609 Alpha occ. eigenvalues -- -0.25862 -0.24887 -0.24559 Alpha virt. eigenvalues -- 0.06013 0.07484 0.10573 0.10934 0.13822 Alpha virt. eigenvalues -- 0.15330 0.16748 0.18036 0.19312 0.26058 Alpha virt. eigenvalues -- 0.27177 0.33502 0.40768 0.51431 0.52949 Alpha virt. eigenvalues -- 0.54610 0.54806 0.59862 0.63575 0.63623 Alpha virt. eigenvalues -- 0.63723 0.66086 0.70747 0.77260 0.77500 Alpha virt. eigenvalues -- 0.82120 0.83705 0.84373 0.87415 0.90100 Alpha virt. eigenvalues -- 0.91072 0.91818 0.98356 1.00240 1.05211 Alpha virt. eigenvalues -- 1.06830 1.06867 1.18774 1.20428 1.29295 Alpha virt. eigenvalues -- 1.30285 1.42720 1.50567 1.55767 1.66800 Alpha virt. eigenvalues -- 1.67198 1.69216 1.78146 1.80694 1.83612 Alpha virt. eigenvalues -- 1.85749 1.87351 1.94940 1.97893 1.99741 Alpha virt. eigenvalues -- 2.06277 2.06786 2.16378 2.17440 2.22200 Alpha virt. eigenvalues -- 2.27160 2.40145 2.42222 2.47129 2.51918 Alpha virt. eigenvalues -- 2.56389 2.64269 2.66965 2.68342 2.76242 Alpha virt. eigenvalues -- 2.92560 3.06929 3.12885 3.89238 3.97310 Alpha virt. eigenvalues -- 4.06338 4.25332 4.46386 4.58392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.079765 0.293547 -0.143948 -0.035373 0.274801 -0.052087 2 C 0.293547 4.165813 0.299310 -0.046057 -0.047478 0.003559 3 N -0.143948 0.299310 7.066060 0.274953 -0.035188 -0.000534 4 C -0.035373 -0.046057 0.274953 4.917279 0.347102 -0.029932 5 C 0.274801 -0.047478 -0.035188 0.347102 4.925687 0.368653 6 H -0.052087 0.003559 -0.000534 -0.029932 0.368653 0.611459 7 H -0.000749 0.003448 -0.051257 0.369491 -0.030263 0.005586 8 H 0.305114 -0.020055 0.007437 0.005105 -0.030785 -0.002815 9 O -0.083462 0.647460 -0.083731 0.002669 0.002602 0.000047 10 H -0.039127 0.001755 0.003324 -0.029839 0.380756 -0.047929 11 H 0.003324 0.001742 -0.038515 0.383410 -0.030414 -0.005631 12 H 0.007102 -0.020021 0.308290 -0.029877 0.005034 -0.000296 7 8 9 10 11 12 1 N -0.000749 0.305114 -0.083462 -0.039127 0.003324 0.007102 2 C 0.003448 -0.020055 0.647460 0.001755 0.001742 -0.020021 3 N -0.051257 0.007437 -0.083731 0.003324 -0.038515 0.308290 4 C 0.369491 0.005105 0.002669 -0.029839 0.383410 -0.029877 5 C -0.030263 -0.030785 0.002602 0.380756 -0.030414 0.005034 6 H 0.005586 -0.002815 0.000047 -0.047929 -0.005631 -0.000296 7 H 0.603430 -0.000315 0.000048 -0.005561 -0.046061 -0.002600 8 H -0.000315 0.408022 0.003977 -0.000360 -0.000046 -0.000140 9 O 0.000048 0.003977 8.032049 -0.000064 -0.000063 0.003497 10 H -0.005561 -0.000360 -0.000064 0.583759 0.000878 -0.000048 11 H -0.046061 -0.000046 -0.000063 0.000878 0.569072 -0.000366 12 H -0.002600 -0.000140 0.003497 -0.000048 -0.000366 0.391535 Mulliken atomic charges: 1 1 N -0.608906 2 C 0.716976 3 N -0.606200 4 C -0.128933 5 C -0.130508 6 H 0.149921 7 H 0.154802 8 H 0.324860 9 O -0.525028 10 H 0.152455 11 H 0.162671 12 H 0.337890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.284046 2 C 0.716976 3 N -0.268310 4 C 0.188540 5 C 0.171868 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.525028 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.678258 2 C 1.280374 3 N -0.680691 4 C 0.370636 5 C 0.372315 6 H -0.083237 7 H -0.077827 8 H 0.190247 9 O -0.825932 10 H -0.041460 11 H -0.031727 12 H 0.205560 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.488012 2 C 1.280374 3 N -0.475131 4 C 0.261082 5 C 0.247618 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.825932 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.1344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0982 Y= -0.2190 Z= 0.0026 Tot= 4.1041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0976 YY= -28.5241 ZZ= -36.0555 XY= 0.0838 XZ= 0.0015 YZ= -2.2708 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8719 YY= 6.7017 ZZ= -0.8298 XY= 0.0838 XZ= 0.0015 YZ= -2.2708 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5885 YYY= -0.9338 ZZZ= 0.0352 XYY= 4.7184 XXY= -0.4422 XXZ= -0.0119 XZZ= 1.3550 YZZ= -0.1454 YYZ= 0.0084 XYZ= -0.8544 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.3682 YYYY= -154.1223 ZZZZ= -50.9456 XXXY= 0.5404 XXXZ= 0.0739 YYYX= 0.2551 YYYZ= -4.8859 ZZZX= -0.0554 ZZZY= -2.9990 XXYY= -88.6949 XXZZ= -67.6027 YYZZ= -42.9300 XXYZ= 1.3409 YYXZ= 0.0220 ZZXY= 0.1238 N-N= 2.437083725992D+02 E-N=-1.193427806460D+03 KE= 2.998929743604D+02 Exact polarizability: 55.234 0.058 45.609 -0.011 -0.515 31.171 Approx polarizability: 80.982 0.159 63.188 0.019 1.427 44.705 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000651089 0.001429797 0.000537815 2 6 0.000013069 -0.002792891 -0.000345466 3 7 0.000566056 0.001413648 0.000498413 4 6 -0.000156774 -0.000260188 -0.000075075 5 6 0.000212133 -0.000157307 -0.000104751 6 1 -0.000043759 -0.000024850 -0.000150940 7 1 0.000027653 -0.000017924 -0.000112136 8 1 0.000057673 -0.000335442 -0.000250613 9 8 0.000043334 0.001102293 0.000004340 10 1 -0.000160337 0.000005688 0.000144248 11 1 0.000115646 0.000003059 0.000105053 12 1 -0.000023606 -0.000365883 -0.000250889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792891 RMS 0.000648203 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.7083725997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 243.7083726001 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) = -302.673367536 A.U. after 9 cycles Convg = 0.4906D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09927 -14.35161 -14.34809 -10.29899 -10.23725 Alpha occ. eigenvalues -- -10.23420 -1.03680 -0.95590 -0.87864 -0.74675 Alpha occ. eigenvalues -- -0.63524 -0.61521 -0.50819 -0.50701 -0.47531 Alpha occ. eigenvalues -- -0.43974 -0.40487 -0.40027 -0.39061 -0.38609 Alpha occ. eigenvalues -- -0.25862 -0.24887 -0.24559 Alpha virt. eigenvalues -- 0.06013 0.07484 0.10573 0.10934 0.13822 Alpha virt. eigenvalues -- 0.15330 0.16748 0.18036 0.19312 0.26058 Alpha virt. eigenvalues -- 0.27177 0.33502 0.40768 0.51431 0.52949 Alpha virt. eigenvalues -- 0.54610 0.54806 0.59862 0.63575 0.63622 Alpha virt. eigenvalues -- 0.63724 0.66086 0.70747 0.77261 0.77500 Alpha virt. eigenvalues -- 0.82120 0.83705 0.84373 0.87415 0.90100 Alpha virt. eigenvalues -- 0.91072 0.91818 0.98356 1.00240 1.05211 Alpha virt. eigenvalues -- 1.06829 1.06868 1.18774 1.20429 1.29295 Alpha virt. eigenvalues -- 1.30285 1.42720 1.50567 1.55767 1.66801 Alpha virt. eigenvalues -- 1.67198 1.69216 1.78146 1.80694 1.83612 Alpha virt. eigenvalues -- 1.85749 1.87351 1.94940 1.97893 1.99741 Alpha virt. eigenvalues -- 2.06277 2.06786 2.16377 2.17440 2.22200 Alpha virt. eigenvalues -- 2.27160 2.40145 2.42222 2.47129 2.51918 Alpha virt. eigenvalues -- 2.56389 2.64269 2.66964 2.68342 2.76242 Alpha virt. eigenvalues -- 2.92560 3.06929 3.12885 3.89238 3.97310 Alpha virt. eigenvalues -- 4.06338 4.25332 4.46386 4.58392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.066054 0.299314 -0.143948 -0.035189 0.274961 -0.051259 2 C 0.299314 4.165813 0.293543 -0.047472 -0.046062 0.003450 3 N -0.143948 0.293543 7.079770 0.274793 -0.035372 -0.000749 4 C -0.035189 -0.047472 0.274793 4.925709 0.347102 -0.030261 5 C 0.274961 -0.046062 -0.035372 0.347102 4.917258 0.369492 6 H -0.051259 0.003450 -0.000749 -0.030261 0.369492 0.603428 7 H -0.000534 0.003558 -0.052086 0.368653 -0.029933 0.005586 8 H 0.308294 -0.020021 0.007102 0.005034 -0.029876 -0.002599 9 O -0.083733 0.647460 -0.083460 0.002602 0.002669 0.000048 10 H -0.038516 0.001741 0.003324 -0.030414 0.383410 -0.046062 11 H 0.003324 0.001757 -0.039126 0.380756 -0.029839 -0.005561 12 H 0.007437 -0.020055 0.305109 -0.030786 0.005106 -0.000315 7 8 9 10 11 12 1 N -0.000534 0.308294 -0.083733 -0.038516 0.003324 0.007437 2 C 0.003558 -0.020021 0.647460 0.001741 0.001757 -0.020055 3 N -0.052086 0.007102 -0.083460 0.003324 -0.039126 0.305109 4 C 0.368653 0.005034 0.002602 -0.030414 0.380756 -0.030786 5 C -0.029933 -0.029876 0.002669 0.383410 -0.029839 0.005106 6 H 0.005586 -0.002599 0.000048 -0.046062 -0.005561 -0.000315 7 H 0.611462 -0.000296 0.000047 -0.005631 -0.047928 -0.002816 8 H -0.000296 0.391527 0.003497 -0.000366 -0.000048 -0.000140 9 O 0.000047 0.003497 8.032049 -0.000063 -0.000064 0.003977 10 H -0.005631 -0.000366 -0.000063 0.569076 0.000878 -0.000046 11 H -0.047928 -0.000048 -0.000064 0.000878 0.583755 -0.000360 12 H -0.002816 -0.000140 0.003977 -0.000046 -0.000360 0.408031 Mulliken atomic charges: 1 1 N -0.606206 2 C 0.716975 3 N -0.608900 4 C -0.130525 5 C -0.128915 6 H 0.154804 7 H 0.149919 8 H 0.337893 9 O -0.525028 10 H 0.162669 11 H 0.152457 12 H 0.324857 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.268313 2 C 0.716975 3 N -0.284043 4 C 0.171851 5 C 0.188558 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.525028 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.680726 2 C 1.280374 3 N -0.678223 4 C 0.372305 5 C 0.370646 6 H -0.077826 7 H -0.083239 8 H 0.205573 9 O -0.825932 10 H -0.031731 11 H -0.041456 12 H 0.190234 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.475153 2 C 1.280374 3 N -0.487989 4 C 0.247611 5 C 0.261089 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.825932 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.1344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0982 Y= 0.2191 Z= -0.0023 Tot= 4.1041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0976 YY= -28.5241 ZZ= -36.0555 XY= -0.0836 XZ= -0.0014 YZ= -2.2708 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8719 YY= 6.7017 ZZ= -0.8298 XY= -0.0836 XZ= -0.0014 YZ= -2.2708 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5885 YYY= 0.9350 ZZZ= -0.0349 XYY= 4.7184 XXY= 0.4424 XXZ= 0.0116 XZZ= 1.3550 YZZ= 0.1456 YYZ= -0.0079 XYZ= -0.8544 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.3682 YYYY= -154.1223 ZZZZ= -50.9456 XXXY= -0.5399 XXXZ= -0.0739 YYYX= -0.2542 YYYZ= -4.8859 ZZZX= 0.0555 ZZZY= -2.9990 XXYY= -88.6949 XXZZ= -67.6027 YYZZ= -42.9300 XXYZ= 1.3409 YYXZ= -0.0218 ZZXY= -0.1239 N-N= 2.437083726001D+02 E-N=-1.193427806049D+03 KE= 2.998929741958D+02 Exact polarizability: 55.234 -0.058 45.609 0.011 -0.515 31.171 Approx polarizability: 80.982 -0.160 63.188 -0.019 1.427 44.705 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000564340 -0.001413979 -0.000486895 2 6 0.000012966 0.002795404 0.000313320 3 7 -0.000649334 -0.001429954 -0.000526510 4 6 0.000211640 0.000157509 0.000103876 5 6 -0.000156284 0.000260358 0.000074246 6 1 0.000028404 0.000018446 0.000112332 7 1 -0.000044486 0.000025364 0.000151143 8 1 -0.000023303 0.000365281 0.000250232 9 8 0.000043375 -0.001103790 0.000007020 10 1 0.000114946 -0.000003401 -0.000104807 11 1 -0.000159643 -0.000006019 -0.000143983 12 1 0.000057378 0.000334783 0.000250026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795404 RMS 0.000647510 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.7083725997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 243.7083726035 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) = -302.673341559 A.U. after 9 cycles Convg = 0.3904D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09927 -14.34986 -14.34983 -10.29899 -10.23613 Alpha occ. eigenvalues -- -10.23531 -1.03679 -0.95587 -0.87866 -0.74673 Alpha occ. eigenvalues -- -0.63526 -0.61518 -0.50806 -0.50707 -0.47533 Alpha occ. eigenvalues -- -0.43976 -0.40489 -0.40028 -0.39059 -0.38612 Alpha occ. eigenvalues -- -0.25851 -0.24864 -0.24593 Alpha virt. eigenvalues -- 0.06021 0.07517 0.10626 0.10876 0.13819 Alpha virt. eigenvalues -- 0.15330 0.16724 0.18023 0.19322 0.26056 Alpha virt. eigenvalues -- 0.27176 0.33503 0.40767 0.51433 0.52951 Alpha virt. eigenvalues -- 0.54671 0.54748 0.59859 0.63572 0.63625 Alpha virt. eigenvalues -- 0.63719 0.66089 0.70750 0.77309 0.77449 Alpha virt. eigenvalues -- 0.82133 0.83730 0.84335 0.87442 0.90132 Alpha virt. eigenvalues -- 0.91020 0.91815 0.98352 1.00238 1.05212 Alpha virt. eigenvalues -- 1.06804 1.06893 1.18774 1.20427 1.29297 Alpha virt. eigenvalues -- 1.30284 1.42720 1.50568 1.55767 1.66804 Alpha virt. eigenvalues -- 1.67194 1.69217 1.78147 1.80694 1.83612 Alpha virt. eigenvalues -- 1.85750 1.87351 1.94940 1.97896 1.99739 Alpha virt. eigenvalues -- 2.06278 2.06785 2.16380 2.17439 2.22199 Alpha virt. eigenvalues -- 2.27161 2.40145 2.42222 2.47129 2.51917 Alpha virt. eigenvalues -- 2.56390 2.64269 2.66970 2.68336 2.76241 Alpha virt. eigenvalues -- 2.92560 3.06929 3.12884 3.89243 3.97306 Alpha virt. eigenvalues -- 4.06338 4.25333 4.46385 4.58392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.077758 0.295950 -0.143948 -0.035750 0.274160 -0.050807 2 C 0.295950 4.165792 0.296935 -0.046364 -0.047156 0.003555 3 N -0.143948 0.296935 7.067943 0.275621 -0.034834 -0.000731 4 C -0.035750 -0.046364 0.275621 4.922246 0.347257 -0.029536 5 C 0.274160 -0.047156 -0.034834 0.347257 4.920527 0.371572 6 H -0.050807 0.003555 -0.000731 -0.029536 0.371572 0.593978 7 H -0.000548 0.003447 -0.052543 0.366364 -0.030668 0.005585 8 H 0.306882 -0.020014 0.007217 0.005075 -0.030110 -0.002647 9 O -0.083625 0.647439 -0.083551 0.002662 0.002609 0.000047 10 H -0.039344 0.001731 0.003380 -0.030724 0.381039 -0.046365 11 H 0.003268 0.001765 -0.038303 0.383163 -0.029544 -0.005496 12 H 0.007319 -0.020066 0.306686 -0.030545 0.005063 -0.000299 7 8 9 10 11 12 1 N -0.000548 0.306882 -0.083625 -0.039344 0.003268 0.007319 2 C 0.003447 -0.020014 0.647439 0.001731 0.001765 -0.020066 3 N -0.052543 0.007217 -0.083551 0.003380 -0.038303 0.306686 4 C 0.366364 0.005075 0.002662 -0.030724 0.383163 -0.030545 5 C -0.030668 -0.030110 0.002609 0.381039 -0.029544 0.005063 6 H 0.005585 -0.002647 0.000047 -0.046365 -0.005496 -0.000299 7 H 0.621210 -0.000311 0.000047 -0.005698 -0.047615 -0.002765 8 H -0.000311 0.398051 0.003732 -0.000379 -0.000045 -0.000140 9 O 0.000047 0.003732 8.032060 -0.000064 -0.000063 0.003732 10 H -0.005698 -0.000379 -0.000064 0.582897 0.000878 -0.000049 11 H -0.047615 -0.000045 -0.000063 0.000878 0.569898 -0.000346 12 H -0.002765 -0.000140 0.003732 -0.000049 -0.000346 0.401262 Mulliken atomic charges: 1 1 N -0.611315 2 C 0.716984 3 N -0.603872 4 C -0.129469 5 C -0.129916 6 H 0.161144 7 H 0.143494 8 H 0.332688 9 O -0.525026 10 H 0.152699 11 H 0.162439 12 H 0.330150 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.278627 2 C 0.716984 3 N -0.273722 4 C 0.176464 5 C 0.183927 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.525026 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.682224 2 C 1.280454 3 N -0.676926 4 C 0.373482 5 C 0.369569 6 H -0.072723 7 H -0.088455 8 H 0.199016 9 O -0.825931 10 H -0.040083 11 H -0.033102 12 H 0.196923 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.483207 2 C 1.280454 3 N -0.480003 4 C 0.251925 5 C 0.256763 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.825931 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.1341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0978 Y= 0.0026 Z= -0.1495 Tot= 4.1006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0977 YY= -28.5228 ZZ= -36.0562 XY= -0.0002 XZ= 0.1195 YZ= -2.2707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8721 YY= 6.7028 ZZ= -0.8307 XY= -0.0002 XZ= 0.1195 YZ= -2.2707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5873 YYY= 0.0118 ZZZ= -0.3286 XYY= 4.7194 XXY= -0.0179 XXZ= -0.3930 XZZ= 1.3564 YZZ= 0.0668 YYZ= -0.2032 XYZ= -0.8552 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.3690 YYYY= -154.1093 ZZZZ= -50.9495 XXXY= 0.1172 XXXZ= 0.4978 YYYX= 0.0652 YYYZ= -4.8861 ZZZX= 0.3889 ZZZY= -2.9976 XXYY= -88.6935 XXZZ= -67.6051 YYZZ= -42.9303 XXYZ= 1.3422 YYXZ= 0.2260 ZZXY= -0.1240 N-N= 2.437083726035D+02 E-N=-1.193427815974D+03 KE= 2.998929373258D+02 Exact polarizability: 55.234 -0.011 45.604 -0.103 -0.514 31.172 Approx polarizability: 80.980 -0.003 63.178 -0.133 1.427 44.707 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000052205 0.000263798 0.000951006 2 6 0.000009954 -0.000200702 -0.000699834 3 7 -0.000126944 0.000235564 0.000915594 4 6 0.000184387 -0.000118134 -0.000752953 5 6 -0.000118773 -0.000029524 -0.000760511 6 1 0.000063606 -0.000065411 0.000305973 7 1 -0.000084822 -0.000057821 0.000369941 8 1 0.000009454 -0.000066014 -0.000579047 9 8 0.000039981 -0.000021453 0.000776012 10 1 -0.000107059 0.000061116 0.000049942 11 1 0.000063695 0.000065602 0.000008743 12 1 0.000014316 -0.000067019 -0.000584866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951006 RMS 0.000379739 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.7083725997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 243.7083725959 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) = -302.673341828 A.U. after 9 cycles Convg = 0.3819D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09927 -14.34986 -14.34983 -10.29899 -10.23613 Alpha occ. eigenvalues -- -10.23531 -1.03679 -0.95587 -0.87866 -0.74673 Alpha occ. eigenvalues -- -0.63526 -0.61518 -0.50806 -0.50707 -0.47533 Alpha occ. eigenvalues -- -0.43976 -0.40489 -0.40028 -0.39059 -0.38612 Alpha occ. eigenvalues -- -0.25851 -0.24864 -0.24593 Alpha virt. eigenvalues -- 0.06021 0.07517 0.10626 0.10876 0.13819 Alpha virt. eigenvalues -- 0.15330 0.16724 0.18023 0.19322 0.26056 Alpha virt. eigenvalues -- 0.27176 0.33503 0.40767 0.51433 0.52951 Alpha virt. eigenvalues -- 0.54670 0.54749 0.59859 0.63572 0.63625 Alpha virt. eigenvalues -- 0.63720 0.66089 0.70750 0.77310 0.77449 Alpha virt. eigenvalues -- 0.82133 0.83730 0.84335 0.87442 0.90132 Alpha virt. eigenvalues -- 0.91020 0.91815 0.98352 1.00238 1.05212 Alpha virt. eigenvalues -- 1.06804 1.06893 1.18774 1.20427 1.29297 Alpha virt. eigenvalues -- 1.30284 1.42720 1.50568 1.55767 1.66804 Alpha virt. eigenvalues -- 1.67193 1.69217 1.78147 1.80694 1.83612 Alpha virt. eigenvalues -- 1.85750 1.87351 1.94940 1.97896 1.99739 Alpha virt. eigenvalues -- 2.06278 2.06785 2.16380 2.17439 2.22199 Alpha virt. eigenvalues -- 2.27161 2.40145 2.42222 2.47129 2.51917 Alpha virt. eigenvalues -- 2.56390 2.64269 2.66970 2.68336 2.76241 Alpha virt. eigenvalues -- 2.92560 3.06929 3.12884 3.89243 3.97306 Alpha virt. eigenvalues -- 4.06338 4.25333 4.46385 4.58392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.067937 0.296940 -0.143948 -0.034836 0.275629 -0.052545 2 C 0.296940 4.165789 0.295947 -0.047151 -0.046370 0.003449 3 N -0.143948 0.295947 7.077764 0.274152 -0.035749 -0.000548 4 C -0.034836 -0.047151 0.274152 4.920549 0.347257 -0.030667 5 C 0.275629 -0.046370 -0.035749 0.347257 4.922224 0.366365 6 H -0.052545 0.003449 -0.000548 -0.030667 0.366365 0.621207 7 H -0.000730 0.003554 -0.050806 0.371571 -0.029537 0.005585 8 H 0.306691 -0.020066 0.007318 0.005063 -0.030544 -0.002764 9 O -0.083553 0.647439 -0.083623 0.002609 0.002662 0.000047 10 H -0.038304 0.001764 0.003269 -0.029544 0.383163 -0.047616 11 H 0.003379 0.001733 -0.039344 0.381039 -0.030724 -0.005698 12 H 0.007218 -0.020014 0.306878 -0.030111 0.005075 -0.000311 7 8 9 10 11 12 1 N -0.000730 0.306691 -0.083553 -0.038304 0.003379 0.007218 2 C 0.003554 -0.020066 0.647439 0.001764 0.001733 -0.020014 3 N -0.050806 0.007318 -0.083623 0.003269 -0.039344 0.306878 4 C 0.371571 0.005063 0.002609 -0.029544 0.381039 -0.030111 5 C -0.029537 -0.030544 0.002662 0.383163 -0.030724 0.005075 6 H 0.005585 -0.002764 0.000047 -0.047616 -0.005698 -0.000311 7 H 0.593980 -0.000299 0.000047 -0.005496 -0.046364 -0.002648 8 H -0.000299 0.401253 0.003732 -0.000347 -0.000049 -0.000140 9 O 0.000047 0.003732 8.032060 -0.000063 -0.000064 0.003732 10 H -0.005496 -0.000347 -0.000063 0.569902 0.000878 -0.000045 11 H -0.046364 -0.000049 -0.000064 0.000878 0.582893 -0.000379 12 H -0.002648 -0.000140 0.003732 -0.000045 -0.000379 0.398060 Mulliken atomic charges: 1 1 N -0.603879 2 C 0.716986 3 N -0.611310 4 C -0.129933 5 C -0.129452 6 H 0.143495 7 H 0.161143 8 H 0.330153 9 O -0.525027 10 H 0.162438 11 H 0.152700 12 H 0.332686 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.273726 2 C 0.716986 3 N -0.278624 4 C 0.183910 5 C 0.176481 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.525027 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.676962 2 C 1.280455 3 N -0.682189 4 C 0.369559 5 C 0.373492 6 H -0.088454 7 H -0.072724 8 H 0.196935 9 O -0.825932 10 H -0.033105 11 H -0.040079 12 H 0.199004 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.480026 2 C 1.280455 3 N -0.483185 4 C 0.256756 5 C 0.251933 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.825932 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 493.1341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0978 Y= -0.0024 Z= 0.1499 Tot= 4.1006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0977 YY= -28.5228 ZZ= -36.0562 XY= 0.0004 XZ= -0.1194 YZ= -2.2707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8721 YY= 6.7028 ZZ= -0.8307 XY= 0.0004 XZ= -0.1194 YZ= -2.2707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5873 YYY= -0.0107 ZZZ= 0.3289 XYY= 4.7194 XXY= 0.0180 XXZ= 0.3927 XZZ= 1.3563 YZZ= -0.0665 YYZ= 0.2037 XYZ= -0.8552 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.3690 YYYY= -154.1093 ZZZZ= -50.9494 XXXY= -0.1167 XXXZ= -0.4978 YYYX= -0.0643 YYYZ= -4.8861 ZZZX= -0.3888 ZZZY= -2.9976 XXYY= -88.6935 XXZZ= -67.6051 YYZZ= -42.9303 XXYZ= 1.3422 YYXZ= -0.2259 ZZXY= 0.1239 N-N= 2.437083725959D+02 E-N=-1.193427817072D+03 KE= 2.998929368947D+02 Exact polarizability: 55.234 0.011 45.604 0.103 -0.514 31.172 Approx polarizability: 80.980 0.002 63.178 0.133 1.427 44.707 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000128673 -0.000235780 -0.000904212 2 6 0.000010077 0.000203215 0.000667688 3 7 0.000053945 -0.000264069 -0.000939563 4 6 -0.000119275 0.000029699 0.000759650 5 6 0.000184869 0.000118330 0.000752110 6 1 -0.000084092 0.000058337 -0.000369727 7 1 0.000062858 0.000065931 -0.000305788 8 1 0.000014605 0.000066378 0.000584283 9 8 0.000039898 0.000019956 -0.000764652 10 1 0.000063001 -0.000065947 -0.000008499 11 1 -0.000106359 -0.000061444 -0.000049675 12 1 0.000009145 0.000065393 0.000578386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939563 RMS 0.000375829 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 6.0172711870D-05 Isotropic polarizability= 44.00 Bohr**3. 1 2 3 1 0.552340D+02 2 -0.166452D-03 0.456060D+02 3 0.726560D-04 -0.514083D+00 0.311712D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 7.0442497785D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 5.1198506608D-04 Max difference in off-diagonal hyperpolarizabilities= 5.5590077369D-03 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.119136D+03 K= 2 block: 1 2 1 -0.155767D-02 2 0.305301D+02 -0.429216D-03 K= 3 block: 1 2 3 1 0.244941D-02 2 -0.590557D+01 0.417237D-02 3 -0.544028D+02 0.816041D-04 0.338733D-02 Full mass-weighted force constant matrix: Low frequencies --- -22.1399 -19.4031 -17.4286 -0.0009 -0.0008 -0.0007 Low frequencies --- 209.4035 242.0146 471.2160 Diagonal vibrational polarizability: 7.7712464 18.9300467 22.5508490 Diagonal vibrational hyperpolarizability: -15.0053980 -0.0001873 -0.0070473 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 -- 209.3808 242.0102 471.2159 Red. masses -- 4.5044 1.9904 3.1984 Frc consts -- 0.1163 0.0687 0.4184 IR Inten -- 8.7224 1.8150 58.5324 Raman Activ -- 0.8300 0.5371 0.4244 Depolar (P) -- 0.7500 0.7247 0.7500 Depolar (U) -- 0.8571 0.8404 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.02 0.27 0.03 0.02 -0.13 -0.04 0.18 0.04 2 6 0.00 -0.01 0.08 0.02 0.00 0.00 0.00 0.11 0.02 3 7 0.01 -0.02 0.27 0.03 -0.02 0.13 0.04 0.18 0.04 4 6 -0.07 0.00 -0.13 -0.03 -0.04 -0.14 0.05 -0.08 0.00 5 6 0.07 0.00 -0.13 -0.03 0.04 0.14 -0.05 -0.08 0.00 6 1 0.40 -0.02 -0.21 -0.31 0.27 0.24 0.00 -0.17 -0.03 7 1 -0.40 -0.02 -0.21 -0.31 -0.27 -0.24 0.00 -0.17 -0.03 8 1 0.02 -0.07 0.11 0.01 0.00 -0.19 -0.20 0.08 -0.55 9 8 0.00 0.05 -0.27 0.02 0.00 0.00 0.00 -0.25 -0.01 10 1 -0.11 0.03 -0.36 0.11 -0.08 0.42 -0.14 -0.12 -0.08 11 1 0.11 0.03 -0.36 0.11 0.08 -0.42 0.14 -0.12 -0.08 12 1 -0.02 -0.07 0.11 0.01 0.00 0.19 0.20 0.08 -0.55 4 5 6 A A A Frequencies -- 536.9594 565.9013 697.2724 Red. masses -- 1.3671 1.5029 2.3201 Frc consts -- 0.2322 0.2836 0.6646 IR Inten -- 218.1447 4.1551 35.5526 Raman Activ -- 2.8009 3.4202 1.4690 Depolar (P) -- 0.7500 0.7410 0.7500 Depolar (U) -- 0.8571 0.8513 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.01 0.00 -0.02 -0.08 -0.08 -0.10 -0.05 0.03 2 6 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 -0.09 0.08 3 7 0.05 0.01 0.00 -0.02 0.08 0.08 0.10 -0.05 0.03 4 6 0.04 0.01 -0.02 -0.04 0.00 0.03 0.14 0.11 -0.06 5 6 -0.04 0.01 -0.02 -0.04 0.00 -0.03 -0.14 0.11 -0.06 6 1 -0.06 0.05 -0.01 -0.09 -0.02 -0.02 -0.29 0.44 0.03 7 1 0.06 0.05 -0.01 -0.09 0.02 0.02 0.29 0.44 0.03 8 1 -0.10 0.21 0.65 -0.02 0.13 0.67 0.01 -0.17 -0.23 9 8 0.00 -0.11 -0.02 0.07 0.00 0.00 0.00 -0.03 -0.03 10 1 -0.06 -0.04 0.01 0.02 0.04 0.00 -0.10 -0.16 0.22 11 1 0.06 -0.04 0.01 0.02 -0.04 0.00 0.10 -0.16 0.22 12 1 0.10 0.21 0.65 -0.02 -0.13 -0.67 -0.01 -0.17 -0.23 7 8 9 A A A Frequencies -- 722.5273 763.7068 919.3351 Red. masses -- 3.9026 9.5310 1.5760 Frc consts -- 1.2004 3.2752 0.7848 IR Inten -- 7.2583 60.0266 1.9247 Raman Activ -- 5.3077 0.1093 1.6176 Depolar (P) -- 0.2123 0.7500 0.7500 Depolar (U) -- 0.3503 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.07 -0.07 0.04 0.04 -0.22 0.09 0.03 0.02 2 6 -0.22 0.00 0.00 0.00 0.02 0.76 0.00 0.05 -0.01 3 7 0.06 -0.07 0.07 -0.04 0.04 -0.22 -0.09 0.03 0.02 4 6 0.18 -0.07 0.00 -0.01 -0.05 0.00 -0.05 -0.08 -0.06 5 6 0.18 0.07 0.00 0.01 -0.05 0.00 0.05 -0.08 -0.06 6 1 0.10 0.06 0.01 -0.05 -0.15 0.00 -0.12 0.42 0.07 7 1 0.10 -0.06 -0.01 0.05 -0.15 0.00 0.12 0.42 0.07 8 1 0.31 0.11 0.49 0.23 0.07 0.22 0.05 0.06 0.04 9 8 -0.28 0.00 0.00 0.00 0.00 -0.22 0.00 0.01 0.00 10 1 0.14 -0.05 0.05 0.05 0.00 0.00 0.15 -0.39 0.32 11 1 0.14 0.05 -0.05 -0.05 0.00 0.00 -0.15 -0.39 0.32 12 1 0.31 -0.11 -0.49 -0.23 0.07 0.22 -0.05 0.06 0.04 10 11 12 A A A Frequencies -- 939.1940 974.0466 1060.5307 Red. masses -- 3.2543 2.7333 2.0870 Frc consts -- 1.6913 1.5279 1.3830 IR Inten -- 0.2054 12.5272 14.3767 Raman Activ -- 13.0681 5.9145 2.8175 Depolar (P) -- 0.1413 0.2088 0.7500 Depolar (U) -- 0.2476 0.3454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.10 -0.03 -0.04 0.24 0.00 0.12 0.05 0.02 2 6 -0.02 0.00 0.00 0.06 0.00 0.00 0.00 -0.07 -0.03 3 7 -0.06 0.10 0.03 -0.04 -0.24 0.00 -0.12 0.05 0.02 4 6 0.13 0.25 -0.07 0.01 0.03 -0.01 0.15 -0.01 -0.01 5 6 0.13 -0.25 0.07 0.01 -0.03 0.01 -0.15 -0.01 -0.01 6 1 0.04 -0.24 0.09 -0.04 -0.10 0.02 -0.12 -0.24 -0.05 7 1 0.04 0.24 -0.09 -0.04 0.10 -0.02 0.12 -0.24 -0.05 8 1 -0.28 -0.03 -0.07 -0.20 0.38 0.22 0.47 -0.06 0.13 9 8 -0.05 0.00 0.00 0.08 0.00 0.00 0.00 0.03 0.01 10 1 0.01 -0.49 0.13 -0.25 -0.35 -0.01 -0.33 -0.14 -0.11 11 1 0.01 0.49 -0.13 -0.25 0.35 0.01 0.33 -0.14 -0.11 12 1 -0.28 0.03 0.07 -0.20 -0.38 -0.22 -0.47 -0.06 0.13 13 14 15 A A A Frequencies -- 1112.4417 1138.9436 1227.6436 Red. masses -- 2.2867 1.6525 1.1300 Frc consts -- 1.6673 1.2630 1.0034 IR Inten -- 29.6462 9.5109 3.7320 Raman Activ -- 4.6869 0.8642 11.5077 Depolar (P) -- 0.7202 0.2363 0.7500 Depolar (U) -- 0.8374 0.3823 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 0.02 0.02 -0.03 0.01 0.05 -0.01 0.01 0.04 2 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 7 0.15 -0.02 -0.02 -0.03 -0.01 -0.05 0.01 0.01 0.04 4 6 -0.13 0.11 0.01 0.03 0.01 0.16 -0.01 -0.01 -0.06 5 6 -0.13 -0.11 -0.01 0.03 -0.01 -0.16 0.01 -0.01 -0.06 6 1 -0.21 -0.20 0.00 -0.46 0.20 -0.01 -0.45 -0.28 -0.01 7 1 -0.21 0.20 0.00 -0.46 -0.20 0.01 0.45 -0.28 -0.01 8 1 0.49 -0.11 0.08 0.05 -0.04 -0.02 0.08 -0.03 0.02 9 8 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.21 -0.24 0.01 0.28 -0.21 0.30 0.36 0.24 0.12 11 1 -0.21 0.24 -0.01 0.28 0.21 -0.30 -0.36 0.24 0.12 12 1 0.49 0.11 -0.08 0.05 0.04 0.02 -0.08 -0.03 0.02 16 17 18 A A A Frequencies -- 1236.5600 1277.9779 1347.2052 Red. masses -- 1.2113 2.5895 1.3965 Frc consts -- 1.0912 2.4918 1.4933 IR Inten -- 0.0700 114.4364 41.5583 Raman Activ -- 15.2507 1.6322 8.4538 Depolar (P) -- 0.6578 0.7500 0.6010 Depolar (U) -- 0.7936 0.8571 0.7508 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.04 0.02 0.06 -0.09 0.01 0.07 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.27 0.01 0.00 0.00 0.00 3 7 0.03 -0.04 -0.02 -0.06 -0.09 0.01 0.07 0.00 0.01 4 6 -0.02 0.06 -0.03 0.14 -0.06 0.00 -0.05 0.07 0.05 5 6 -0.02 -0.06 0.03 -0.14 -0.06 0.00 -0.05 -0.07 -0.05 6 1 -0.19 -0.26 0.03 0.23 0.26 -0.02 0.26 0.53 -0.01 7 1 -0.19 0.26 -0.03 -0.23 0.26 -0.02 0.26 -0.53 0.01 8 1 -0.18 0.14 0.03 0.13 -0.16 -0.11 -0.32 0.17 0.01 9 8 -0.03 0.00 0.00 0.00 -0.03 0.00 -0.05 0.00 0.00 10 1 0.38 0.43 0.04 0.23 0.45 -0.03 0.03 0.01 -0.01 11 1 0.38 -0.43 -0.04 -0.23 0.45 -0.03 0.03 -0.01 0.01 12 1 -0.18 -0.14 -0.03 -0.13 -0.16 -0.11 -0.32 -0.17 -0.01 19 20 21 A A A Frequencies -- 1387.9348 1451.1296 1453.4206 Red. masses -- 1.5239 2.0266 1.6071 Frc consts -- 1.7296 2.5144 2.0003 IR Inten -- 1.0324 78.3182 0.1073 Raman Activ -- 4.7048 0.2227 0.8206 Depolar (P) -- 0.7500 0.7500 0.4185 Depolar (U) -- 0.8571 0.8571 0.5900 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 0.00 -0.01 0.07 -0.10 0.01 -0.09 0.05 -0.01 2 6 0.00 0.11 -0.03 0.00 0.18 0.03 -0.03 0.00 0.00 3 7 0.09 0.00 -0.01 -0.07 -0.10 0.01 -0.09 -0.05 0.01 4 6 -0.07 0.01 0.02 -0.02 0.10 -0.02 0.00 0.10 -0.02 5 6 0.07 0.01 0.02 0.02 0.10 -0.02 0.00 -0.10 0.02 6 1 0.03 -0.07 0.02 -0.15 -0.40 -0.07 0.24 0.28 0.04 7 1 -0.03 -0.07 0.02 0.15 -0.40 -0.07 0.24 -0.28 -0.04 8 1 0.59 -0.28 0.02 -0.27 0.00 -0.11 0.47 -0.16 0.05 9 8 0.00 -0.03 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 10 1 -0.05 -0.19 0.04 -0.19 -0.36 0.13 0.22 0.21 -0.01 11 1 0.05 -0.19 0.04 0.20 -0.36 0.13 0.22 -0.21 0.01 12 1 -0.59 -0.28 0.02 0.27 0.00 -0.11 0.47 0.16 -0.05 22 23 24 A A A Frequencies -- 1550.6123 1557.7971 1858.5302 Red. masses -- 1.1136 1.0983 9.4842 Frc consts -- 1.5776 1.5703 19.3014 IR Inten -- 10.1023 8.8123 521.6341 Raman Activ -- 17.9079 13.2477 6.2084 Depolar (P) -- 0.7500 0.4662 0.4067 Depolar (U) -- 0.8571 0.6359 0.5782 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.09 0.02 -0.01 2 6 0.00 0.04 0.00 0.01 0.00 0.00 0.72 0.00 0.00 3 7 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.09 -0.02 0.01 4 6 -0.05 -0.02 0.02 0.05 0.03 -0.02 -0.02 0.01 -0.01 5 6 0.05 -0.02 0.02 0.05 -0.03 0.02 -0.02 -0.01 0.01 6 1 -0.42 0.22 0.15 -0.41 0.24 0.15 0.10 0.03 -0.01 7 1 0.42 0.22 0.15 -0.41 -0.24 -0.15 0.10 -0.03 0.01 8 1 -0.01 -0.02 -0.02 0.01 -0.01 0.00 0.34 -0.13 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 10 1 -0.26 0.11 -0.41 -0.22 0.15 -0.42 0.01 0.03 0.03 11 1 0.26 0.11 -0.41 -0.22 -0.15 0.42 0.01 -0.03 -0.03 12 1 0.01 -0.02 -0.02 0.01 0.01 0.00 0.34 0.13 -0.03 25 26 27 A A A Frequencies -- 3011.9533 3019.4847 3103.7947 Red. masses -- 1.0747 1.0676 1.0913 Frc consts -- 5.7444 5.7347 6.1941 IR Inten -- 38.6523 79.9845 39.8386 Raman Activ -- 187.7264 32.4889 112.1226 Depolar (P) -- 0.1683 0.7500 0.1884 Depolar (U) -- 0.2881 0.8571 0.3171 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.05 0.02 0.02 -0.04 0.04 0.03 0.04 5 6 -0.01 0.01 -0.05 -0.02 0.02 -0.04 0.04 -0.03 -0.04 6 1 0.14 -0.12 0.67 0.13 -0.11 0.65 0.02 -0.02 0.07 7 1 0.14 0.12 -0.67 -0.13 -0.11 0.65 0.02 0.02 -0.07 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.04 -0.07 0.13 -0.09 -0.13 -0.45 0.35 0.41 11 1 0.06 0.04 0.07 -0.13 -0.09 -0.13 -0.45 -0.35 -0.41 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3109.1312 3624.4660 3624.7684 Red. masses -- 1.0986 1.0784 1.0765 Frc consts -- 6.2572 8.3465 8.3336 IR Inten -- 39.3564 2.0032 50.0913 Raman Activ -- 93.3524 177.5101 28.7882 Depolar (P) -- 0.7500 0.2259 0.7400 Depolar (U) -- 0.8571 0.3686 0.8506 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.02 -0.05 0.01 2 6 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 -0.02 0.05 -0.01 0.02 -0.04 0.01 4 6 0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 0.04 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.25 0.60 -0.17 0.28 0.66 -0.19 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.44 -0.34 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.44 -0.34 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.28 -0.66 0.18 -0.25 0.60 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 86.04801 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 235.20620 501.63837 702.82882 X 1.00000 0.00000 0.00000 Y 0.00000 0.99970 -0.02440 Z 0.00000 0.02440 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.36825 0.17266 0.12324 Rotational constants (GHZ): 7.67302 3.59769 2.56782 Zero-point vibrational energy 264350.0 (Joules/Mol) 63.18118 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.25 348.20 677.97 772.56 814.20 (Kelvin) 1003.22 1039.55 1098.80 1322.72 1351.29 1401.43 1525.87 1600.55 1638.68 1766.30 1779.13 1838.72 1938.33 1996.93 2087.85 2091.15 2230.98 2241.32 2674.01 4333.52 4344.36 4465.66 4473.34 5214.79 5215.23 Zero-point correction= 0.100686 (Hartree/Particle) Thermal correction to Energy= 0.105785 Thermal correction to Enthalpy= 0.106729 Thermal correction to Gibbs Free Energy= 0.072327 Sum of electronic and zero-point Energies= -302.572600 Sum of electronic and thermal Energies= -302.567501 Sum of electronic and thermal Enthalpies= -302.566557 Sum of electronic and thermal Free Energies= -302.600959 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.381 18.735 72.406 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 25.920 Vibrational 64.604 12.773 7.216 Vibration 1 0.642 1.826 2.049 Vibration 2 0.658 1.776 1.788 Vibration 3 0.828 1.314 0.734 Vibration 4 0.892 1.168 0.572 Vibration 5 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.539636D-33 -33.267899 -76.602168 Total V=0 0.110706D+14 13.044171 30.035314 Vib (Bot) 0.166857D-45 -45.777656 -105.406948 Vib (Bot) 1 0.948824D+00 -0.022814 -0.052532 Vib (Bot) 2 0.809473D+00 -0.091798 -0.211372 Vib (Bot) 3 0.357589D+00 -0.446616 -1.028372 Vib (Bot) 4 0.295907D+00 -0.528844 -1.217709 Vib (Bot) 5 0.273065D+00 -0.563734 -1.298045 Vib (V=0) 0.342306D+01 0.534414 1.230534 Vib (V=0) 1 0.157250D+01 0.196592 0.452670 Vib (V=0) 2 0.145144D+01 0.161800 0.372559 Vib (V=0) 3 0.111471D+01 0.047162 0.108595 Vib (V=0) 4 0.108100D+01 0.033826 0.077887 Vib (V=0) 5 0.106971D+01 0.029264 0.067384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313738D+08 7.496566 17.261482 Rotational 0.103084D+06 5.013191 11.543299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000021536 -0.000019537 -0.000033389 2 6 -0.000008129 0.000016099 0.000005092 3 7 0.000036998 0.000008232 -0.000008647 4 6 0.000004463 -0.000013562 0.000052940 5 6 -0.000049118 0.000014338 -0.000021279 6 1 0.000009530 0.000017607 0.000000357 7 1 0.000003107 -0.000017760 -0.000010015 8 1 -0.000009896 -0.000003535 0.000006966 9 8 -0.000031718 -0.000005767 0.000023242 10 1 0.000018333 -0.000017714 -0.000009030 11 1 0.000014089 0.000017505 -0.000013691 12 1 -0.000009194 0.000004094 0.000007455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052940 RMS 0.000019752 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000022( 1) -0.000020( 13) -0.000033( 25) 2 C -0.000008( 2) 0.000016( 14) 0.000005( 26) 3 N 0.000037( 3) 0.000008( 15) -0.000009( 27) 4 C 0.000004( 4) -0.000014( 16) 0.000053( 28) 5 C -0.000049( 5) 0.000014( 17) -0.000021( 29) 6 H 0.000010( 6) 0.000018( 18) 0.000000( 30) 7 H 0.000003( 7) -0.000018( 19) -0.000010( 31) 8 H -0.000010( 8) -0.000004( 20) 0.000007( 32) 9 O -0.000032( 9) -0.000006( 21) 0.000023( 33) 10 H 0.000018( 10) -0.000018( 22) -0.000009( 34) 11 H 0.000014( 11) 0.000018( 23) -0.000014( 35) 12 H -0.000009( 12) 0.000004( 24) 0.000007( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000052940 RMS 0.000019752 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 --- 0.00455 0.01042 0.01359 0.02665 0.03316 Eigenvalues --- 0.05208 0.05229 0.05775 0.06803 0.07723 Eigenvalues --- 0.08152 0.10761 0.12501 0.14794 0.18197 Eigenvalues --- 0.19718 0.23662 0.26713 0.29727 0.45054 Eigenvalues --- 0.45795 0.65667 0.68319 0.74669 0.85369 Eigenvalues --- 0.86033 0.87424 1.16977 1.18297 1.70579 Angle between quadratic step and forces= 71.74 degrees. Linear search not attempted -- first point. TrRot= 0.000006 -0.000007 -0.000005 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.27557 0.00002 0.00000 0.00005 0.00005 -1.27551 Y1 -0.24547 -0.00002 0.00000 -0.00025 -0.00026 -0.24573 Z1 -1.66324 -0.00003 0.00000 -0.00007 -0.00008 -1.66332 X2 -1.34458 -0.00001 0.00000 0.00000 0.00001 -1.34457 Y2 -0.00255 0.00002 0.00000 0.00005 0.00004 -0.00251 Z2 0.95885 0.00001 0.00000 0.00000 -0.00001 0.95884 X3 1.15635 0.00004 0.00000 0.00008 0.00008 1.15643 Y3 0.24533 0.00001 0.00000 0.00016 0.00016 0.24549 Z3 1.74826 -0.00001 0.00000 -0.00002 -0.00003 1.74824 X4 2.88670 0.00000 0.00000 0.00000 0.00000 2.88670 Y4 -0.33563 -0.00001 0.00000 -0.00016 -0.00016 -0.33578 Z4 -0.31589 0.00005 0.00000 0.00006 0.00005 -0.31584 X5 1.23826 -0.00005 0.00000 -0.00006 -0.00006 1.23820 Y5 0.34327 0.00001 0.00000 0.00016 0.00016 0.34343 Z5 -2.62571 -0.00002 0.00000 -0.00001 -0.00002 -2.62573 X6 1.44813 0.00001 0.00000 -0.00001 -0.00001 1.44812 Y6 2.35559 0.00002 0.00000 0.00032 0.00032 2.35591 Z6 -3.10743 0.00000 0.00000 0.00043 0.00042 -3.10701 X7 3.41541 0.00000 0.00000 -0.00036 -0.00034 3.41507 Y7 -2.34659 -0.00002 0.00000 -0.00031 -0.00030 -2.34689 Z7 -0.36086 -0.00001 0.00000 -0.00018 -0.00019 -0.36105 X8 -2.84005 -0.00001 0.00000 -0.00012 -0.00011 -2.84016 Y8 0.32053 0.00000 0.00000 -0.00038 -0.00040 0.32013 Z8 -2.60287 0.00001 0.00000 0.00009 0.00008 -2.60279 X9 -3.21697 -0.00003 0.00000 -0.00002 -0.00001 -3.21699 Y9 -0.00598 -0.00001 0.00000 0.00001 -0.00001 -0.00599 Z9 2.29410 0.00002 0.00000 0.00002 0.00001 2.29411 X10 1.71621 0.00002 0.00000 0.00033 0.00034 1.71655 Y10 -0.78805 -0.00002 0.00000 0.00034 0.00034 -0.78771 Z10 -4.28871 -0.00001 0.00000 -0.00009 -0.00009 -4.28880 X11 4.61191 0.00001 0.00000 0.00017 0.00018 4.61209 Y11 0.79975 0.00002 0.00000 -0.00031 -0.00030 0.79945 Z11 -0.22403 -0.00001 0.00000 -0.00026 -0.00026 -0.22430 X12 1.53643 -0.00001 0.00000 -0.00013 -0.00012 1.53631 Y12 -0.32297 0.00000 0.00000 0.00040 0.00040 -0.32257 Z12 3.53248 0.00001 0.00000 0.00011 0.00011 3.53259 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-2.282073D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H6N2O1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||2-Imidazolidone||0,1|N,-0.67500 07842,-0.1298986508,-0.8801491714|C,-0.7115219806,-0.0013496488,0.5074 029111|N,0.611913922,0.1298247891,0.92514117|C,1.5275738265,-0.1776072 664,-0.1671624488|C,0.6552603867,0.1816519814,-1.3894663907|H,0.766319 0391,1.246526839,-1.6443834162|H,1.8073586251,-1.2417635901,-0.1909572 191|H,-1.5028879617,0.16961457,-1.3773794032|O,-1.7023497732,-0.003164 1414,1.2139828431|H,0.9081786897,-0.4170187397,-2.2694861746|H,2.44051 83818,0.423208,-0.1185537285|H,0.8130461004,-0.1709083898,1.8693088436 ||Version=x86-Win32-G03RevB.04|State=1-A|HF=-302.673286|RMSD=9.667e-00 9|RMSF=1.975e-005|Dipole=1.3126849,0.0023704,-0.9361531|DipoleDeriv=-0 .477301,-0.1199726,0.1115079,-0.0904668,-0.4742366,-0.2534231,0.126336 1,-0.0616433,-1.0871588,1.8278981,0.0363351,-0.2421566,0.0754974,0.351 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IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 28 minutes 59.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 10:27:23 2010.