Entering Gaussian System, Link 0=g03 Input=i0002.gjf Output=i0002.log Initial command: l1.exe .\gxx.inp i0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1844. 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 19-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; ------- Ammonia ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.05889 0.09459 -0.04296 H -0.04195 0.06617 0.9762 H 0.91679 0.06619 -0.33796 H -0.46259 -0.79448 -0.33749 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 -0.058893 0.094589 -0.042965 2 1 0 -0.041950 0.066174 0.976203 3 1 0 0.916795 0.066186 -0.337959 4 1 0 -0.462592 -0.794483 -0.337489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.019704 0.000000 3 H 1.019703 1.626719 0.000000 4 H 1.019886 1.625871 1.625872 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 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 0.000000 -0.000184 -0.119421 2 1 0 0.813202 -0.469112 0.278831 3 1 0 -0.813516 -0.468565 0.278832 4 1 0 0.000317 0.938963 0.278286 --------------------------------------------------------------------- Rotational constants (GHZ): 292.8654025 292.5517700 189.6306584 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 0.000000000000 -0.000347133628 -0.225673569463 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 0.000000000000 -0.000347133628 -0.225673569463 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 0.000000000000 -0.000347133628 -0.225673569463 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.000000000000 -0.000347133628 -0.225673569463 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.536729115716 -0.886493696229 0.526914142571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.536729115716 -0.886493696229 0.526914142571 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -1.537323361519 -0.885459176549 0.526916272412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -1.537323361519 -0.885459176549 0.526916272412 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 0.000599416492 1.774382808172 0.525884571261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 0.000599416492 1.774382808172 0.525884571261 0.1612777588D+00 0.1000000000D+01 There are 21 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. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8735887084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) Virtual (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. Keep R1 integrals in memory in canonical form, NReq= 512563. 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) = -56.5479471775 A.U. after 10 cycles Convg = 0.3826D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 21 NOA= 5 NOB= 5 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 457214. There are 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 8 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 9.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. Isotropic polarizability for W= 0.000000 8.31 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) Virtual (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 -- -14.30614 -0.84521 -0.45228 -0.45201 -0.25242 Alpha virt. eigenvalues -- 0.07850 0.16763 0.16771 0.68306 0.68342 Alpha virt. eigenvalues -- 0.72190 0.91478 0.91495 0.92191 1.15614 Alpha virt. eigenvalues -- 1.67544 1.67559 1.94025 2.40246 2.40260 Alpha virt. eigenvalues -- 3.66810 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.30614 -0.84521 -0.45228 -0.45201 -0.25242 1 1 N 1S 0.99271 -0.19873 0.00000 0.00005 0.07639 2 2S 0.03464 0.41518 0.00000 -0.00012 -0.16538 3 2PX 0.00000 0.00000 0.48189 -0.00006 0.00000 4 2PY 0.00000 0.00011 0.00006 0.48191 0.00017 5 2PZ 0.00134 0.11683 0.00000 -0.00020 0.55270 6 3S 0.00375 0.42649 0.00000 -0.00016 -0.34260 7 3PX 0.00000 0.00000 0.24742 -0.00003 0.00000 8 3PY 0.00000 0.00007 0.00003 0.24756 0.00016 9 3PZ -0.00038 0.05887 0.00000 -0.00009 0.46486 10 4XX -0.00817 0.00687 -0.00002 -0.01366 -0.00826 11 4YY -0.00817 0.00682 0.00002 0.01370 -0.00826 12 4ZZ -0.00820 -0.00541 0.00000 -0.00002 0.04215 13 4XY 0.00000 0.00000 -0.01572 0.00002 0.00000 14 4XZ 0.00000 0.00000 0.03551 0.00000 0.00000 15 4YZ 0.00000 0.00001 0.00000 0.03548 0.00003 16 2 H 1S 0.00024 0.14000 0.24216 -0.13989 0.06589 17 2S -0.00034 0.01216 0.16919 -0.09784 0.06702 18 3 H 1S 0.00024 0.14000 -0.24229 -0.13967 0.06589 19 2S -0.00034 0.01216 -0.16928 -0.09768 0.06702 20 4 H 1S 0.00024 0.13998 0.00013 0.27968 0.06581 21 2S -0.00034 0.01216 0.00009 0.19564 0.06696 6 7 8 9 10 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.07850 0.16763 0.16771 0.68306 0.68342 1 1 N 1S -0.12725 -0.00005 0.00000 0.00008 0.00000 2 2S 0.16836 0.00009 0.00000 0.00011 0.00000 3 2PX 0.00000 0.00012 0.41868 0.00001 -0.35522 4 2PY 0.00029 -0.41869 0.00012 -0.35517 -0.00001 5 2PZ 0.20003 0.00024 0.00000 0.00095 0.00000 6 3S 1.81104 0.00069 0.00000 -0.00099 0.00000 7 3PX 0.00000 0.00029 1.00855 -0.00004 1.14790 8 3PY 0.00069 -1.00793 0.00029 1.14558 0.00004 9 3PZ 0.47767 0.00061 0.00000 -0.00182 0.00000 10 4XX -0.03393 -0.00625 0.00001 0.12330 0.00013 11 4YY -0.03393 0.00619 -0.00001 -0.12320 -0.00013 12 4ZZ -0.02896 0.00002 0.00000 0.00002 0.00000 13 4XY 0.00000 0.00001 0.00716 -0.00015 0.14221 14 4XZ 0.00000 0.00000 0.01597 0.00000 -0.08902 15 4YZ 0.00002 -0.01596 0.00000 -0.08870 0.00000 16 2 H 1S -0.05673 -0.05304 -0.09136 0.38891 -0.67211 17 2S -0.91950 -0.81664 -1.41249 -0.06056 0.10253 18 3 H 1S -0.05673 -0.05292 0.09143 0.38841 0.67240 19 2S -0.91950 -0.81487 1.41352 -0.06048 -0.10257 20 4 H 1S -0.05669 0.10580 -0.00007 -0.77569 -0.00029 21 2S -0.91962 1.63081 -0.00102 0.12093 0.00004 11 12 13 14 15 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.72190 0.91478 0.91495 0.92191 1.15614 1 1 N 1S -0.01882 -0.00034 0.00000 0.06282 -0.08919 2 2S 0.17361 0.00429 -0.00001 -0.73944 -1.52739 3 2PX 0.00000 -0.00026 -0.98987 0.00002 0.00000 4 2PY -0.00081 0.98974 -0.00026 0.00556 -0.00018 5 2PZ -0.98223 0.00086 0.00000 -0.24027 -0.14530 6 3S 0.05051 -0.00677 0.00002 1.12243 4.07872 7 3PX 0.00000 0.00038 1.41441 -0.00002 0.00000 8 3PY 0.00173 -1.41430 0.00038 -0.00901 0.00160 9 3PZ 1.11844 0.00055 0.00000 -0.00217 0.84883 10 4XX 0.04606 0.08650 -0.00011 -0.01217 -0.40239 11 4YY 0.04582 -0.08632 0.00011 -0.01339 -0.40206 12 4ZZ 0.04769 0.00144 0.00000 -0.24894 -0.03864 13 4XY 0.00000 -0.00013 -0.09969 0.00000 0.00000 14 4XZ 0.00000 0.00002 0.07002 0.00000 0.00000 15 4YZ -0.00009 -0.06977 0.00002 -0.00025 -0.00029 16 2 H 1S -0.03917 0.27122 0.47603 0.69887 -0.36906 17 2S -0.13957 -0.73393 -1.27542 -0.59728 -0.78122 18 3 H 1S -0.03917 0.27065 -0.47633 0.69888 -0.36906 19 2S -0.13957 -0.73239 1.27629 -0.59732 -0.78123 20 4 H 1S -0.04021 -0.55346 0.00034 0.69500 -0.37002 21 2S -0.13955 1.47670 -0.00090 -0.58432 -0.78078 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.67544 1.67559 1.94025 2.40246 2.40260 1 1 N 1S 0.00000 -0.00003 -0.05341 -0.00003 0.00000 2 2S 0.00000 -0.00022 -0.47272 0.00023 0.00000 3 2PX -0.01857 0.00000 0.00000 0.00004 -0.06406 4 2PY 0.00000 -0.01859 -0.00013 -0.06402 -0.00004 5 2PZ 0.00000 -0.00004 0.01982 0.00012 0.00000 6 3S 0.00000 0.00077 1.54232 0.00011 0.00000 7 3PX -0.04251 0.00000 0.00000 0.00038 -0.65498 8 3PY 0.00000 -0.04248 0.00090 -0.65339 -0.00038 9 3PZ 0.00000 0.00020 0.46672 0.00034 0.00000 10 4XX 0.00061 0.56679 0.44249 0.78709 0.00125 11 4YY -0.00061 -0.56788 0.44062 -0.78772 -0.00125 12 4ZZ 0.00000 0.00098 -1.05932 0.00046 0.00000 13 4XY 0.65658 -0.00070 0.00000 -0.00144 0.90763 14 4XZ 0.75337 -0.00005 0.00000 0.00046 -0.79003 15 4YZ 0.00005 0.75466 0.00043 -0.78822 -0.00046 16 2 H 1S 0.03037 -0.01780 -0.46288 -0.45665 0.78923 17 2S 0.00371 -0.00222 -0.21063 0.01688 -0.02822 18 3 H 1S -0.03039 -0.01778 -0.46288 -0.45521 -0.79006 19 2S -0.00371 -0.00222 -0.21063 0.01683 0.02825 20 4 H 1S 0.00001 0.03492 -0.46310 0.91125 0.00083 21 2S 0.00000 0.00414 -0.21079 -0.03350 -0.00003 21 (A)--V EIGENVALUES -- 3.66810 1 1 N 1S -0.46673 2 2S 1.16074 3 2PX 0.00000 4 2PY -0.00007 5 2PZ -0.10000 6 3S 3.20103 7 3PX 0.00000 8 3PY 0.00050 9 3PZ 0.33491 10 4XX -1.50153 11 4YY -1.50134 12 4ZZ -1.52702 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00012 16 2 H 1S 0.13539 17 2S -0.56519 18 3 H 1S 0.13539 19 2S -0.56519 20 4 H 1S 0.13501 21 2S -0.56490 DENSITY MATRIX. 1 2 3 4 5 1 1 N 1S 2.06160 2 2S -0.12151 0.40184 3 2PX 0.00000 0.00000 0.46444 4 2PY 0.00004 -0.00008 0.00000 0.46447 5 2PZ 0.04066 -0.08571 0.00000 0.00003 0.63825 6 3S -0.21440 0.46771 0.00000 -0.00018 -0.27905 7 3PX 0.00000 0.00000 0.23846 0.00000 0.00000 8 3PY 0.00002 -0.00005 0.00000 0.23860 0.00009 9 3PZ 0.04686 -0.10490 0.00000 0.00008 0.52761 10 4XX -0.02022 0.00787 -0.00001 -0.01316 -0.00754 11 4YY -0.02020 0.00783 0.00001 0.01320 -0.00757 12 4ZZ -0.00770 -0.01900 0.00000 -0.00001 0.04531 13 4XY 0.00000 0.00000 -0.01515 0.00002 0.00000 14 4XZ 0.00000 0.00000 0.03422 0.00000 0.00000 15 4YZ 0.00000 -0.00001 0.00000 0.03420 0.00002 16 2 H 1S -0.04512 0.09451 0.23341 -0.13475 0.10561 17 2S 0.00472 -0.01208 0.16308 -0.09425 0.07696 18 3 H 1S -0.04512 0.09451 -0.23350 -0.13459 0.10561 19 2S 0.00472 -0.01208 -0.16314 -0.09414 0.07696 20 4 H 1S -0.04508 0.09442 0.00009 0.26962 0.10534 21 2S 0.00474 -0.01212 0.00006 0.18859 0.07678 6 7 8 9 10 6 3S 0.59856 7 3PX 0.00000 0.12243 8 3PY -0.00013 0.00000 0.12257 9 3PZ -0.26831 0.00000 0.00011 0.43912 10 4XX 0.01146 -0.00001 -0.00676 -0.00686 0.00074 11 4YY 0.01141 0.00001 0.00678 -0.00688 -0.00001 12 4ZZ -0.03355 0.00000 0.00000 0.03856 -0.00064 13 4XY 0.00000 -0.00778 0.00001 0.00000 0.00000 14 4XZ 0.00000 0.01757 0.00000 0.00000 0.00000 15 4YZ -0.00003 0.00000 0.01757 0.00002 -0.00097 16 2 H 1S 0.07432 0.11984 -0.06921 0.07777 0.00464 17 2S -0.03553 0.08373 -0.04841 0.06376 0.00173 18 3 H 1S 0.07432 -0.11989 -0.06912 0.07777 0.00465 19 2S -0.03553 -0.08376 -0.04835 0.06376 0.00174 20 4 H 1S 0.07422 0.00005 0.13852 0.07761 -0.00681 21 2S -0.03558 0.00003 0.09689 0.06365 -0.00628 11 12 13 14 15 11 4YY 0.00074 12 4ZZ -0.00064 0.00375 13 4XY 0.00000 0.00000 0.00049 14 4XZ 0.00000 0.00000 -0.00112 0.00252 15 4YZ 0.00097 0.00000 0.00000 0.00000 0.00252 16 2 H 1S -0.00301 0.00404 -0.00762 0.01720 -0.00992 17 2S -0.00361 0.00553 -0.00532 0.01202 -0.00694 18 3 H 1S -0.00302 0.00404 0.00761 -0.01720 -0.00991 19 2S -0.00362 0.00553 0.00532 -0.01202 -0.00693 20 4 H 1S 0.00848 0.00402 0.00001 0.00001 0.01986 21 2S 0.00442 0.00551 0.00000 0.00000 0.01389 16 17 18 19 20 16 2 H 1S 0.20431 17 2S 0.12155 0.08568 18 3 H 1S -0.03039 -0.04242 0.20431 19 2S -0.04242 -0.02889 0.12155 0.08568 20 4 H 1S -0.03032 -0.04246 -0.03032 -0.04246 0.20430 21 2S -0.04246 -0.02898 -0.04246 -0.02898 0.12165 21 21 2S 0.08582 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06160 2 2S -0.02700 0.40184 3 2PX 0.00000 0.00000 0.46444 4 2PY 0.00000 0.00000 0.00000 0.46447 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63825 6 3S -0.03685 0.36272 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12383 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12390 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.27398 10 4XX -0.00102 0.00501 0.00000 0.00000 0.00000 11 4YY -0.00102 0.00498 0.00000 0.00000 0.00000 12 4ZZ -0.00039 -0.01208 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00152 0.02429 0.06017 0.02003 0.01333 17 2S 0.00037 -0.00509 0.02534 0.00845 0.00586 18 3 H 1S -0.00152 0.02429 0.06021 0.01998 0.01333 19 2S 0.00037 -0.00509 0.02536 0.00843 0.00586 20 4 H 1S -0.00152 0.02426 0.00000 0.08022 0.01327 21 2S 0.00037 -0.00511 0.00000 0.03384 0.00583 6 7 8 9 10 6 3S 0.59856 7 3PX 0.00000 0.12243 8 3PY 0.00000 0.00000 0.12257 9 3PZ 0.00000 0.00000 0.00000 0.43912 10 4XX 0.00768 0.00000 0.00000 0.00000 0.00074 11 4YY 0.00765 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02249 0.00000 0.00000 0.00000 -0.00021 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03008 0.05287 0.01761 0.01680 0.00175 17 2S -0.02493 0.03593 0.01198 0.01340 0.00074 18 3 H 1S 0.03008 0.05291 0.01756 0.01680 0.00175 19 2S -0.02493 0.03595 0.01195 0.01340 0.00074 20 4 H 1S 0.03003 0.00000 0.07055 0.01674 -0.00097 21 2S -0.02497 0.00000 0.04801 0.01336 -0.00237 11 12 13 14 15 11 4YY 0.00074 12 4ZZ -0.00021 0.00375 13 4XY 0.00000 0.00000 0.00049 14 4XZ 0.00000 0.00000 0.00000 0.00252 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00252 16 2 H 1S -0.00066 0.00080 0.00178 0.00341 0.00113 17 2S -0.00142 0.00215 0.00026 0.00049 0.00016 18 3 H 1S -0.00066 0.00080 0.00178 0.00342 0.00113 19 2S -0.00142 0.00215 0.00026 0.00049 0.00016 20 4 H 1S 0.00385 0.00080 0.00000 0.00000 0.00454 21 2S 0.00195 0.00214 0.00000 0.00000 0.00065 16 17 18 19 20 16 2 H 1S 0.20431 17 2S 0.08002 0.08568 18 3 H 1S -0.00104 -0.00808 0.20431 19 2S -0.00808 -0.01348 0.08002 0.08568 20 4 H 1S -0.00104 -0.00810 -0.00104 -0.00810 0.20430 21 2S -0.00810 -0.01354 -0.00810 -0.01354 0.08008 21 21 2S 0.08582 Gross orbital populations: 1 1 1 N 1S 1.99187 2 2S 0.79300 3 2PX 0.75935 4 2PY 0.75932 5 2PZ 0.96972 6 3S 0.93263 7 3PX 0.42391 8 3PY 0.42413 9 3PZ 0.80360 10 4XX 0.01383 11 4YY 0.01377 12 4ZZ -0.02279 13 4XY 0.00456 14 4XZ 0.01033 15 4YZ 0.01031 16 2 H 1S 0.50794 17 2S 0.19617 18 3 H 1S 0.50794 19 2S 0.19617 20 4 H 1S 0.50790 21 2S 0.19635 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.940973 0.315533 0.315533 0.315493 2 H 0.315533 0.450021 -0.030675 -0.030766 3 H 0.315533 -0.030675 0.450021 -0.030766 4 H 0.315493 -0.030766 -0.030766 0.450282 Mulliken atomic charges: 1 1 N -0.887532 2 H 0.295887 3 H 0.295887 4 H 0.295757 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.403964 2 H 0.134727 3 H 0.134727 4 H 0.134510 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 26.3221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0017 Z= 1.9124 Tot= 1.9124 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1564 YY= -6.1611 ZZ= -8.7868 XY= 0.0000 XZ= 0.0000 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8784 YY= 0.8737 ZZ= -1.7521 XY= 0.0000 XZ= 0.0000 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.7796 ZZZ= 1.7158 XYY= 0.0008 XXY= -0.7776 XXZ= 0.8834 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.8818 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6415 YYYY= -9.6432 ZZZZ= -9.8199 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.3009 ZZZX= 0.0000 ZZZY= -0.0009 XXYY= -3.2153 XXZZ= -3.2759 YYZZ= -3.2764 XXYZ= -0.3018 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.187358870844D+01 E-N=-1.555899533931D+02 KE= 5.603241223359D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.30614 21.95966 2 (A)--O -0.84521 1.80009 3 (A)--O -0.45228 1.31300 4 (A)--O -0.45201 1.31298 5 (A)--O -0.25242 1.63047 6 (A)--V 0.07850 1.02387 7 (A)--V 0.16763 1.06027 8 (A)--V 0.16771 1.05997 9 (A)--V 0.68306 1.64922 10 (A)--V 0.68342 1.64936 11 (A)--V 0.72190 2.75487 12 (A)--V 0.91478 3.25622 13 (A)--V 0.91495 3.25720 14 (A)--V 0.92191 2.83453 15 (A)--V 1.15614 2.05128 16 (A)--V 1.67544 2.79910 17 (A)--V 1.67559 2.79911 18 (A)--V 1.94025 3.07367 19 (A)--V 2.40246 3.73216 20 (A)--V 2.40260 3.73228 21 (A)--V 3.66810 9.58315 Total kinetic energy from orbitals= 5.603241223359D+01 Exact polarizability: 9.592 0.000 9.588 0.000 0.002 5.757 Approx polarizability: 11.492 0.000 11.485 0.000 0.003 6.639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000045594 -0.000387730 -0.000032838 2 1 0.000112764 0.000035839 -0.000224990 3 1 -0.000179589 0.000035729 0.000175963 4 1 0.000112419 0.000316163 0.000081865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387730 RMS 0.000183008 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000046( 1) -0.000388( 5) -0.000033( 9) 2 H 0.000113( 2) 0.000036( 6) -0.000225( 10) 3 H -0.000180( 3) 0.000036( 7) 0.000176( 11) 4 H 0.000112( 4) 0.000316( 8) 0.000082( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000387730 RMS 0.000183008 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. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8735887084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 The nuclear repulsion energy is now 11.8735887182 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. Keep R1 integrals in memory in canonical form, NReq= 512547. SCF Done: E(RB+HF-LYP) = -56.5479643009 A.U. after 7 cycles Convg = 0.4082D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 21 NOA= 5 NOB= 5 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 456950. 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. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 8.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 8.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30615 -0.84522 -0.45256 -0.45174 -0.25243 Alpha virt. eigenvalues -- 0.07843 0.16608 0.16932 0.68293 0.68353 Alpha virt. eigenvalues -- 0.72190 0.91405 0.91545 0.92213 1.15614 Alpha virt. eigenvalues -- 1.67543 1.67558 1.94025 2.40243 2.40262 Alpha virt. eigenvalues -- 3.66810 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.941045 0.313540 0.317423 0.315491 2 H 0.313540 0.457924 -0.030677 -0.031100 3 H 0.317423 -0.030677 0.442259 -0.030431 4 H 0.315491 -0.031100 -0.030431 0.450280 Mulliken atomic charges: 1 1 N -0.887500 2 H 0.290314 3 H 0.301426 4 H 0.295760 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.403936 2 H 0.128360 3 H 0.141051 4 H 0.134524 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 26.3224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0461 Y= 0.0018 Z= 1.9124 Tot= 1.9129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1566 YY= -6.1612 ZZ= -8.7869 XY= 0.0154 XZ= -0.0085 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8783 YY= 0.8737 ZZ= -1.7520 XY= 0.0154 XZ= -0.0085 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0798 YYY= 0.7799 ZZZ= 1.7157 XYY= -0.0255 XXY= -0.7774 XXZ= 0.8833 XZZ= -0.0220 YZZ= 0.0004 YYZ= 0.8817 XYZ= 0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6424 YYYY= -9.6435 ZZZZ= -9.8200 XXXY= 0.0322 XXXZ= -0.0202 YYYX= 0.0207 YYYZ= 0.3010 ZZZX= -0.0101 ZZZY= -0.0008 XXYY= -3.2156 XXZZ= -3.2761 YYZZ= -3.2765 XXYZ= -0.3017 YYXZ= -0.0063 ZZXY= 0.0072 N-N= 1.187358871821D+01 E-N=-1.555899218011D+02 KE= 5.603241652019D+01 Exact polarizability: 9.592 -0.046 9.587 0.036 0.001 5.758 Approx polarizability: 11.492 -0.055 11.485 0.047 0.003 6.640 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000599964 0.000287293 0.000263695 2 1 -0.000378179 -0.000095755 0.000265744 3 1 0.000098454 0.000111610 -0.000365783 4 1 -0.000320239 -0.000303148 -0.000163656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599964 RMS 0.000304415 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. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8735887084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 The nuclear repulsion energy is now 11.8735886987 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. Keep R1 integrals in memory in canonical form, NReq= 512547. SCF Done: E(RB+HF-LYP) = -56.5479643051 A.U. after 7 cycles Convg = 0.4083D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 21 NOA= 5 NOB= 5 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 456950. 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. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 8.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30615 -0.84522 -0.45256 -0.45174 -0.25243 Alpha virt. eigenvalues -- 0.07843 0.16608 0.16932 0.68293 0.68353 Alpha virt. eigenvalues -- 0.72190 0.91405 0.91545 0.92213 1.15614 Alpha virt. eigenvalues -- 1.67543 1.67558 1.94025 2.40243 2.40262 Alpha virt. eigenvalues -- 3.66810 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.941045 0.317422 0.313540 0.315493 2 H 0.317422 0.442263 -0.030678 -0.030431 3 H 0.313540 -0.030678 0.457927 -0.031100 4 H 0.315493 -0.030431 -0.031100 0.450274 Mulliken atomic charges: 1 1 N -0.887500 2 H 0.301424 3 H 0.290312 4 H 0.295765 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.403936 2 H 0.141049 3 H 0.128358 4 H 0.134529 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 26.3224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0461 Y= 0.0018 Z= 1.9124 Tot= 1.9129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1567 YY= -6.1611 ZZ= -8.7869 XY= -0.0154 XZ= 0.0085 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8782 YY= 0.8738 ZZ= -1.7520 XY= -0.0154 XZ= 0.0085 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0783 YYY= 0.7799 ZZZ= 1.7157 XYY= 0.0271 XXY= -0.7774 XXZ= 0.8832 XZZ= 0.0220 YZZ= 0.0004 YYZ= 0.8817 XYZ= -0.0087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6425 YYYY= -9.6434 ZZZZ= -9.8200 XXXY= -0.0322 XXXZ= 0.0196 YYYX= -0.0207 YYYZ= 0.3010 ZZZX= 0.0101 ZZZY= -0.0008 XXYY= -3.2155 XXZZ= -3.2761 YYZZ= -3.2765 XXYZ= -0.3017 YYXZ= 0.0069 ZZXY= -0.0072 N-N= 1.187358869866D+01 E-N=-1.555899218077D+02 KE= 5.603241651344D+01 Exact polarizability: 9.592 0.046 9.587 -0.036 0.001 5.758 Approx polarizability: 11.492 0.055 11.485 -0.047 0.003 6.640 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000599071 0.000287292 0.000263695 2 1 -0.000098538 0.000111896 -0.000365825 3 1 0.000377817 -0.000095877 0.000266032 4 1 0.000319792 -0.000303311 -0.000163902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599071 RMS 0.000304256 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. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8735887084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 The nuclear repulsion energy is now 11.8735887084 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. Keep R1 integrals in memory in canonical form, NReq= 512547. SCF Done: E(RB+HF-LYP) = -56.5479630310 A.U. after 7 cycles Convg = 0.3962D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 21 NOA= 5 NOB= 5 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 456950. 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. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 8.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30615 -0.84522 -0.45240 -0.45190 -0.25243 Alpha virt. eigenvalues -- 0.07843 0.16608 0.16932 0.68317 0.68329 Alpha virt. eigenvalues -- 0.72190 0.91385 0.91566 0.92211 1.15614 Alpha virt. eigenvalues -- 1.67546 1.67556 1.94025 2.40239 2.40265 Alpha virt. eigenvalues -- 3.66810 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.941038 0.316636 0.316635 0.313180 2 H 0.316636 0.445524 -0.030289 -0.030961 3 H 0.316635 -0.030289 0.445529 -0.030961 4 H 0.313180 -0.030961 -0.030961 0.459429 Mulliken atomic charges: 1 1 N -0.887489 2 H 0.299090 3 H 0.299086 4 H 0.289312 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.403919 2 H 0.138388 3 H 0.138384 4 H 0.127148 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 26.3224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0444 Z= 1.9123 Tot= 1.9129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1411 YY= -6.1767 ZZ= -8.7869 XY= 0.0000 XZ= 0.0000 YZ= -0.0092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8938 YY= 0.8582 ZZ= -1.7520 XY= 0.0000 XZ= 0.0000 YZ= -0.0092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.7002 ZZZ= 1.7157 XYY= 0.0008 XXY= -0.8039 XXZ= 0.8921 XZZ= 0.0000 YZZ= -0.0217 YYZ= 0.8729 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5946 YYYY= -9.7030 ZZZZ= -9.8200 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.2809 ZZZX= 0.0000 ZZZY= -0.0110 XXYY= -3.2098 XXZZ= -3.2687 YYZZ= -3.2838 XXYZ= -0.3084 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.187358870844D+01 E-N=-1.555899134066D+02 KE= 5.603241870753D+01 Exact polarizability: 9.545 0.000 9.634 0.000 0.038 5.758 Approx polarizability: 11.437 0.000 11.541 0.000 0.051 6.640 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000435 0.000874985 0.000263566 2 1 -0.000350583 -0.000252963 -0.000234202 3 1 0.000350289 -0.000253301 -0.000233828 4 1 -0.000000141 -0.000368721 0.000204464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874985 RMS 0.000353095 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. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8735887084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 The nuclear repulsion energy is now 11.8735887084 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. Keep R1 integrals in memory in canonical form, NReq= 512547. SCF Done: E(RB+HF-LYP) = -56.5479655603 A.U. after 7 cycles Convg = 0.3826D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 21 NOA= 5 NOB= 5 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 456950. 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. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 7.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 8.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30615 -0.84522 -0.45267 -0.45163 -0.25243 Alpha virt. eigenvalues -- 0.07844 0.16609 0.16931 0.68280 0.68366 Alpha virt. eigenvalues -- 0.72190 0.91423 0.91527 0.92214 1.15614 Alpha virt. eigenvalues -- 1.67541 1.67560 1.94025 2.40251 2.40253 Alpha virt. eigenvalues -- 3.66810 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.941053 0.314394 0.314396 0.317669 2 H 0.314394 0.454559 -0.031059 -0.030574 3 H 0.314396 -0.031059 0.454554 -0.030574 4 H 0.317669 -0.030574 -0.030574 0.441331 Mulliken atomic charges: 1 1 N -0.887512 2 H 0.292680 3 H 0.292684 4 H 0.302148 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.403953 2 H 0.131070 3 H 0.131075 4 H 0.141808 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 26.3224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0477 Z= 1.9124 Tot= 1.9130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1719 YY= -6.1459 ZZ= -8.7869 XY= 0.0000 XZ= 0.0000 YZ= 0.0077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8630 YY= 0.8890 ZZ= -1.7520 XY= 0.0000 XZ= 0.0000 YZ= 0.0077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.8583 ZZZ= 1.7157 XYY= 0.0008 XXY= -0.7513 XXZ= 0.8746 XZZ= 0.0000 YZZ= 0.0222 YYZ= 0.8904 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6890 YYYY= -9.5854 ZZZZ= -9.8200 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.3206 ZZZX= 0.0000 ZZZY= 0.0091 XXYY= -3.2212 XXZZ= -3.2832 YYZZ= -3.2694 XXYZ= -0.2952 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.187358870844D+01 E-N=-1.555899302236D+02 KE= 5.603241430813D+01 Exact polarizability: 9.637 0.000 9.541 0.000 -0.035 5.758 Approx polarizability: 11.547 0.000 11.431 0.000 -0.044 6.640 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000435 -0.000323211 0.000263854 2 1 -0.000142266 0.000267390 0.000130896 3 1 0.000142136 0.000267332 0.000130844 4 1 -0.000000305 -0.000211511 -0.000525594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525594 RMS 0.000243709 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. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8735887084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 The nuclear repulsion energy is now 11.8735887084 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. Keep R1 integrals in memory in canonical form, NReq= 512547. SCF Done: E(RB+HF-LYP) = -56.5465356152 A.U. after 7 cycles Convg = 0.1013D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 21 NOA= 5 NOB= 5 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 456950. 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. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 8.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30654 -0.84586 -0.45276 -0.45248 -0.25205 Alpha virt. eigenvalues -- 0.07713 0.16634 0.16641 0.68339 0.68375 Alpha virt. eigenvalues -- 0.72273 0.91412 0.91429 0.92071 1.15516 Alpha virt. eigenvalues -- 1.67539 1.67554 1.94020 2.40232 2.40246 Alpha virt. eigenvalues -- 3.66795 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.936762 0.314657 0.314657 0.314619 2 H 0.314657 0.453586 -0.030880 -0.030971 3 H 0.314657 -0.030880 0.453586 -0.030971 4 H 0.314619 -0.030971 -0.030971 0.453843 Mulliken atomic charges: 1 1 N -0.880696 2 H 0.293608 3 H 0.293608 4 H 0.293480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.394843 2 H 0.131685 3 H 0.131685 4 H 0.131474 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 26.3379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0017 Z= 1.8847 Tot= 1.8847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1675 YY= -6.1721 ZZ= -8.7859 XY= 0.0000 XZ= 0.0000 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8743 YY= 0.8697 ZZ= -1.7440 XY= 0.0000 XZ= 0.0000 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.7711 ZZZ= 1.6821 XYY= 0.0008 XXY= -0.7691 XXZ= 0.8662 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.8647 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6771 YYYY= -9.6787 ZZZZ= -9.8193 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.2981 ZZZX= 0.0000 ZZZY= -0.0009 XXYY= -3.2272 XXZZ= -3.2813 YYZZ= -3.2818 XXYZ= -0.2990 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.187358870844D+01 E-N=-1.555857187275D+02 KE= 5.603416341101D+01 Exact polarizability: 9.628 0.000 9.624 0.000 0.002 5.773 Approx polarizability: 11.535 0.000 11.528 0.000 0.003 6.662 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000441 0.000281733 0.001353288 2 1 -0.000093492 -0.000078370 -0.000413988 3 1 0.000093216 -0.000078471 -0.000413824 4 1 -0.000000165 -0.000124893 -0.000525475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353288 RMS 0.000463218 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. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8735887084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 The nuclear repulsion energy is now 11.8735887084 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. Keep R1 integrals in memory in canonical form, NReq= 512547. SCF Done: E(RB+HF-LYP) = -56.5493792998 A.U. after 7 cycles Convg = 0.9820D-09 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 21 NOA= 5 NOB= 5 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 456950. 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. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 8.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30575 -0.84458 -0.45181 -0.45154 -0.25280 Alpha virt. eigenvalues -- 0.07987 0.16892 0.16900 0.68273 0.68308 Alpha virt. eigenvalues -- 0.72106 0.91543 0.91561 0.92311 1.15711 Alpha virt. eigenvalues -- 1.67548 1.67563 1.94031 2.40258 2.40273 Alpha virt. eigenvalues -- 3.66825 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.945286 0.316374 0.316374 0.316333 2 H 0.316374 0.446480 -0.030465 -0.030556 3 H 0.316374 -0.030465 0.446480 -0.030556 4 H 0.316333 -0.030556 -0.030556 0.446746 Mulliken atomic charges: 1 1 N -0.894367 2 H 0.298167 3 H 0.298167 4 H 0.298033 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.413126 2 H 0.137781 3 H 0.137782 4 H 0.137564 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 26.3066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0017 Z= 1.9401 Tot= 1.9401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1454 YY= -6.1501 ZZ= -8.7879 XY= 0.0000 XZ= 0.0000 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8824 YY= 0.8777 ZZ= -1.7601 XY= 0.0000 XZ= 0.0000 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.7881 ZZZ= 1.7495 XYY= 0.0008 XXY= -0.7860 XXZ= 0.9005 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.8989 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6064 YYYY= -9.6082 ZZZZ= -9.8208 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.3037 ZZZX= 0.0000 ZZZY= -0.0009 XXYY= -3.2037 XXZZ= -3.2706 YYZZ= -3.2712 XXYZ= -0.3046 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.187358870844D+01 E-N=-1.555941566982D+02 KE= 5.603066592822D+01 Exact polarizability: 9.555 0.000 9.551 0.000 0.002 5.742 Approx polarizability: 11.449 0.000 11.442 0.000 0.003 6.617 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000441 0.000281494 -0.000829864 2 1 -0.000402401 0.000100057 0.000313624 3 1 0.000402246 0.000099748 0.000313787 4 1 -0.000000285 -0.000481299 0.000202454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829864 RMS 0.000362981 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= 7.5124025451D-05 Isotropic polarizability= 8.31 Bohr**3. 1 2 3 1 0.959134D+01 2 0.000000D+00 0.958722D+01 3 0.000000D+00 0.160899D-02 0.575739D+01 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.4556570299D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 1.5054865559D-04 Max difference in off-diagonal hyperpolarizabilities= 6.1544904317D-04 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.245731D-01 K= 2 block: 1 2 1 -0.243958D+02 2 0.246958D-01 0.244693D+02 K= 3 block: 1 2 3 1 0.192600D+02 2 0.100818D-04 0.192209D+02 3 -0.228563D-04 -0.898548D-02 0.808720D+01 Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0012 0.0015 46.4520 59.3197 71.7791 Low frequencies --- 1133.6391 1726.9773 1727.8600 Diagonal vibrational polarizability: 0.1388313 0.1393241 3.2656295 Diagonal vibrational hyperpolarizability: 0.0023887 -2.3589890 28.1379381 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 -- 1133.6379 1726.9773 1727.8600 Red. masses -- 1.1798 1.0642 1.0642 Frc consts -- 0.8933 1.8701 1.8719 IR Inten -- 155.8624 15.3273 15.2949 Raman Activ -- 13.3765 13.3728 13.3921 Depolar (P) -- 0.1564 0.7500 0.7500 Depolar (U) -- 0.2704 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.07 0.00 0.07 0.00 0.00 2 1 0.18 -0.11 -0.53 -0.39 -0.53 0.13 -0.08 -0.39 -0.22 3 1 -0.18 -0.11 -0.53 0.39 -0.53 0.13 -0.08 0.39 0.22 4 1 0.00 0.21 -0.53 0.00 0.15 -0.26 -0.76 0.00 0.00 4 5 6 A A A Frequencies -- 3432.5161 3563.0272 3564.9385 Red. masses -- 1.0274 1.0885 1.0887 Frc consts -- 7.1321 8.1420 8.1516 IR Inten -- 0.7945 0.4818 0.4552 Raman Activ -- 116.1411 54.6522 54.5234 Depolar (P) -- 0.0676 0.7499 0.7500 Depolar (U) -- 0.1266 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 -0.47 0.27 -0.18 0.34 -0.17 0.16 -0.56 0.34 -0.27 3 1 0.47 0.27 -0.18 -0.34 -0.17 0.16 -0.56 -0.33 0.27 4 1 0.00 -0.55 -0.18 0.00 -0.75 -0.31 0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 6.16236 6.16896 9.51714 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00010 Z 0.00000 0.00010 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.05531 14.04025 9.10083 Rotational constants (GHZ): 292.86540 292.55177 189.63066 Zero-point vibrational energy 90610.9 (Joules/Mol) 21.65652 (Kcal/Mol) Vibrational temperatures: 1631.05 2484.73 2486.00 4938.62 5126.40 (Kelvin) 5129.15 Zero-point correction= 0.034512 (Hartree/Particle) Thermal correction to Energy= 0.037370 Thermal correction to Enthalpy= 0.038314 Thermal correction to Gibbs Free Energy= 0.015432 Sum of electronic and zero-point Energies= -56.513435 Sum of electronic and thermal Energies= -56.510577 Sum of electronic and thermal Enthalpies= -56.509633 Sum of electronic and thermal Free Energies= -56.532516 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.450 6.280 48.160 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.656 Vibrational 21.673 0.319 0.063 Q Log10(Q) Ln(Q) Total Bot 0.797889D-07 -7.098058 -16.343882 Total V=0 0.597399D+09 8.776264 20.208095 Vib (Bot) 0.134189D-15 -15.872282 -36.547280 Vib (V=0) 0.100471D+01 0.002040 0.004697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.215317D+03 2.333079 5.372113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000045594 -0.000387730 -0.000032838 2 1 0.000112764 0.000035839 -0.000224990 3 1 -0.000179589 0.000035729 0.000175963 4 1 0.000112419 0.000316163 0.000081865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387730 RMS 0.000183008 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000046( 1) -0.000388( 5) -0.000033( 9) 2 H 0.000113( 2) 0.000036( 6) -0.000225( 10) 3 H -0.000180( 3) 0.000036( 7) 0.000176( 11) 4 H 0.000112( 4) 0.000316( 8) 0.000082( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000387730 RMS 0.000183008 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.53263 Y1 0.15343 0.38170 Z1 -0.07042 0.11193 0.57778 X2 -0.05039 -0.02169 -0.02443 0.05142 Y2 -0.02168 -0.02907 0.03953 0.01729 0.03451 Z2 0.00812 -0.01262 -0.41806 -0.00154 0.00215 X3 -0.38854 -0.01864 0.11652 -0.00007 0.00335 Y3 0.03103 -0.02907 -0.03271 0.00064 -0.00317 Z3 0.08398 -0.01680 -0.07992 0.04574 -0.00040 X4 -0.09370 -0.11310 -0.02168 -0.00096 0.00104 Y4 -0.16278 -0.32356 -0.11876 0.00376 -0.00227 Z4 -0.02168 -0.08252 -0.07981 -0.01977 -0.04129 Z2 X3 Y3 Z3 X4 Z2 0.44350 X3 -0.00640 0.40607 Y3 0.00331 0.00733 0.03451 Z3 -0.01268 -0.11524 0.01580 0.08886 X4 -0.00018 -0.01746 -0.03900 -0.01448 0.11212 Y4 0.00716 0.00796 -0.00227 0.00139 0.15106 Z4 -0.01276 0.00511 0.01360 0.00374 0.03633 Y4 Z4 Y4 0.32809 Z4 0.11021 0.08883 Eigenvalues --- 0.10547 0.14241 0.14251 0.54744 0.85344 Eigenvalues --- 0.85481 Angle between quadratic step and forces= 40.01 degrees. Linear search not attempted -- first point. TrRot= -0.000073 -0.000184 -0.000041 0.000027 0.000008 0.000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.11129 -0.00005 0.00000 -0.00014 -0.00022 -0.11152 Y1 0.17875 -0.00039 0.00000 -0.00042 -0.00061 0.17813 Z1 -0.08119 -0.00003 0.00000 -0.00010 -0.00014 -0.08133 X2 -0.07927 0.00011 0.00000 0.00080 0.00074 -0.07854 Y2 0.12505 0.00004 0.00000 0.00030 0.00011 0.12516 Z2 1.84476 -0.00022 0.00000 -0.00060 -0.00064 1.84411 X3 1.73249 -0.00018 0.00000 -0.00033 -0.00041 1.73208 Y3 0.12507 0.00004 0.00000 0.00029 0.00020 0.12528 Z3 -0.63865 0.00018 0.00000 0.00095 0.00089 -0.63776 X4 -0.87417 0.00011 0.00000 -0.00010 -0.00010 -0.87427 Y4 -1.50136 0.00032 0.00000 0.00053 0.00030 -1.50105 Z4 -0.63776 0.00008 0.00000 -0.00008 -0.00011 -0.63787 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.000893 0.001800 YES RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-3.993648D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|H3N1|PCUSER|19-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Ammonia||0,1|N,-0.0588933835,0.0945 891208,-0.0429645261|H,-0.0419499815,0.0661738582,0.9762027267|H,0.916 794537,0.0661856599,-0.3379594978|H,-0.4625924841,-0.7944833644,-0.337 4893364||Version=x86-Win32-G03RevB.04|State=1-A|HF=-56.5479472|RMSD=3. 826e-009|RMSF=1.830e-004|Dipole=0.3713584,-0.595667,0.2709189|DipoleDe riv=-0.3807326,0.101834,-0.0463234,0.1019361,-0.4801303,0.0743657,-0.0 463235,0.0742913,-0.3510294,0.1974879,-0.0450068,-0.0555684,-0.045003, 0.2415671,0.0892679,-0.0034729,0.0055047,-0.0348749,-0.0303836,-0.0085 006,0.0695788,0.0712655,0.2415691,-0.0701051,0.0174841,-0.0445381,0.19 29953,0.2136282,-0.0483266,0.032313,-0.1281987,-0.0030059,-0.0935286,0 .0323123,-0.0352579,0.192909|Polar=8.6524915,1.497502,7.1917867,-0.684 9216,1.0924747,9.0916693|PolarDeriv=-7.0068014,2.0698254,0.6610996,1.1 498326,0.4646102,-1.3935636,2.530875,0.95223,7.655619,0.4623751,0.6947 288,2.2345068,0.9355255,0.4646091,0.4823458,-1.099799,1.7720279,-7.063 9402,0.6258304,-0.0863081,-0.1404913,1.8968367,-0.1082185,0.6217109,-0 .2419032,-0.238495,-0.5420539,-0.1073004,2.0021754,-1.0016871,0.262063 3,0.1402573,0.1222417,-0.2228902,0.3504681,8.6903493,7.9307033,0.31915 2,0.0735289,-2.0343726,0.0102779,0.9751995,-0.9932202,1.8337875,-0.542 0021,0.1335573,-0.838331,-0.250327,-0.7310398,-0.2381872,-0.1711118,2. 2740888,-0.0548998,-0.8139565,-1.5497324,-2.3026692,-0.5941372,-1.0122 967,-0.3666695,-0.2033469,-1.2957515,-2.5475226,-6.5715631,-0.4886319, -1.8585732,-0.9824927,-0.466549,-0.3666792,-0.4334757,-0.9513996,-2.06 75963,-0.8124526|HyperPolar=32.3961332,-6.573476,-11.6857488,-26.66047 14,-13.0016976,-4.5661148,-8.5255279,2.2594894,-3.6465135,38.2845782|P G=C01 [X(H3N1)]|NImag=0||0.53263301,0.15343320,0.38170103,-0.07041800, 0.11193438,0.57778420,-0.05039005,-0.02168677,-0.02442637,0.05142008,- 0.02167756,-0.02907177,0.03953497,0.01728689,0.03451272,0.00811875,-0. 01262196,-0.41806324,-0.00154362,0.00215336,0.44350466,-0.38853947,-0. 01864422,0.11652354,-0.00006987,0.00334829,-0.00639781,0.40606743,0.03 102622,-0.02907067,-0.03271034,0.00064404,-0.00317434,0.00330959,0.007 33223,0.03451201,0.08397883,-0.01679708,-0.07991514,0.04573525,-0.0003 9660,-0.01268072,-0.11523736,0.01580274,0.08885823,-0.09370349,-0.1131 0222,-0.02167916,-0.00096017,0.00104238,-0.00017731,-0.01745809,-0.039 00249,-0.01447672,0.11212176,-0.16278186,-0.32355859,-0.11875902,0.003 75584,-0.00226660,0.00715901,0.00796370,-0.00226700,0.00139094,0.15106 232,0.32809218,-0.02167958,-0.08251534,-0.07980582,-0.01976525,-0.0412 9173,-0.01276070,0.00511164,0.01359801,0.00373763,0.03633319,0.1102090 7,0.08882889||0.00004559,0.00038773,0.00003284,-0.00011276,-0.00003584 ,0.00022499,0.00017959,-0.00003573,-0.00017596,-0.00011242,-0.00031616 ,-0.00008187|||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:24:41 2010.