Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110086/Gau-29119.inp" -scrdir="/scratch/webmo-13362/110086/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------- H3N NBO/NRT ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.01959 B2 1.01959 B3 1.01959 A1 105.70921 A2 105.70921 D1 111.79466 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.019592 3 1 0 0.981509 0.000000 -0.276060 4 1 0 -0.364416 -0.911351 -0.276060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.019592 0.000000 3 H 1.019593 1.625446 0.000000 4 H 1.019593 1.625446 1.625446 0.000000 Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 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 0.000000 0.119578 2 1 0 0.000000 0.938451 -0.279016 3 1 0 -0.812722 -0.469226 -0.279016 4 1 0 0.812722 -0.469226 -0.279016 --------------------------------------------------------------------- Rotational constants (GHZ): 292.7298847 292.7298847 189.7962273 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 21 symmetry adapted basis functions of A symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8758604548 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 2.24D-02 NBF= 21 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 21 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=906490. 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(RB3LYP) = -56.5479474384 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30613 -0.84537 -0.45215 -0.45215 -0.25254 Alpha virt. eigenvalues -- 0.07853 0.16770 0.16770 0.68310 0.68310 Alpha virt. eigenvalues -- 0.72190 0.91495 0.91495 0.92244 1.15665 Alpha virt. eigenvalues -- 1.67542 1.67542 1.93972 2.40283 2.40283 Alpha virt. eigenvalues -- 3.66813 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30613 -0.84537 -0.45215 -0.45215 -0.25254 1 1 N 1S 0.99271 -0.19871 0.00000 0.00000 -0.07648 2 2S 0.03464 0.41514 0.00000 0.00000 0.16557 3 2PX 0.00000 0.00000 0.48194 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.48195 0.00000 5 2PZ -0.00134 -0.11699 0.00000 0.00000 0.55259 6 3S 0.00375 0.42637 0.00000 0.00000 0.34299 7 3PX 0.00000 0.00000 0.24748 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24748 0.00000 9 3PZ 0.00038 -0.05893 0.00000 0.00000 0.46467 10 4XX -0.00817 0.00682 0.00000 -0.01363 0.00827 11 4YY -0.00817 0.00682 0.00000 0.01363 0.00827 12 4ZZ -0.00820 -0.00536 0.00000 0.00000 -0.04220 13 4XY 0.00000 0.00000 -0.01574 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03554 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03554 0.00000 16 2 H 1S 0.00024 0.14003 0.00000 0.27967 -0.06593 17 2S -0.00034 0.01214 0.00000 0.19555 -0.06704 18 3 H 1S 0.00024 0.14003 -0.24220 -0.13983 -0.06593 19 2S -0.00034 0.01214 -0.16935 -0.09777 -0.06704 20 4 H 1S 0.00024 0.14003 0.24220 -0.13983 -0.06593 21 2S -0.00034 0.01214 0.16935 -0.09777 -0.06704 6 7 8 9 10 V V V V V Eigenvalues -- 0.07853 0.16770 0.16770 0.68310 0.68310 1 1 N 1S -0.12721 0.00000 0.00000 0.00000 0.00000 2 2S 0.16821 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41867 0.00000 -0.35517 0.00000 4 2PY 0.00000 0.00000 -0.41867 0.00000 -0.35517 5 2PZ -0.20019 0.00000 0.00000 0.00000 0.00000 6 3S 1.81146 0.00000 -0.00001 0.00000 0.00000 7 3PX 0.00000 1.00819 0.00000 1.14666 0.00000 8 3PY -0.00001 0.00000 -1.00819 0.00000 1.14666 9 3PZ -0.47831 0.00000 0.00000 0.00000 0.00000 10 4XX -0.03395 0.00000 -0.00621 0.00000 0.12305 11 4YY -0.03395 0.00000 0.00621 0.00000 -0.12306 12 4ZZ -0.02894 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00717 0.00000 0.14209 0.00000 14 4XZ 0.00000 -0.01597 0.00000 0.08891 0.00000 15 4YZ 0.00000 0.00000 0.01597 0.00000 0.08891 16 2 H 1S -0.05660 0.00000 0.10569 0.00000 -0.77615 17 2S -0.91970 0.00000 1.63176 0.00000 0.11971 18 3 H 1S -0.05660 0.09153 -0.05285 0.67216 0.38807 19 2S -0.91972 1.41314 -0.81587 -0.10367 -0.05985 20 4 H 1S -0.05660 -0.09153 -0.05285 -0.67216 0.38807 21 2S -0.91972 -1.41314 -0.81587 0.10367 -0.05985 11 12 13 14 15 V V V V V Eigenvalues -- 0.72190 0.91495 0.91495 0.92244 1.15665 1 1 N 1S 0.01885 0.00000 0.00000 0.06268 -0.08936 2 2S -0.17394 -0.00003 0.00000 -0.74241 -1.52612 3 2PX 0.00000 0.00000 -0.98981 0.00000 0.00000 4 2PY 0.00000 0.98981 0.00000 -0.00004 0.00000 5 2PZ -0.98215 0.00001 0.00000 0.24099 0.14507 6 3S -0.05045 0.00005 0.00000 1.12936 4.07839 7 3PX 0.00000 0.00000 1.41424 0.00000 0.00000 8 3PY 0.00000 -1.41424 0.00000 0.00006 0.00000 9 3PZ 1.11865 0.00000 0.00000 0.00085 -0.85065 10 4XX -0.04604 0.08637 0.00000 -0.01350 -0.40233 11 4YY -0.04604 -0.08637 0.00000 -0.01349 -0.40233 12 4ZZ -0.04778 -0.00001 0.00000 -0.24924 -0.03777 13 4XY 0.00000 0.00000 -0.09973 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.07002 0.00000 0.00000 15 4YZ 0.00000 0.07002 0.00000 0.00000 0.00000 16 2 H 1S 0.03958 -0.54979 0.00000 0.69709 -0.37106 17 2S 0.13974 1.47351 0.00000 -0.59413 -0.78050 18 3 H 1S 0.03958 0.27494 -0.47616 0.69706 -0.37107 19 2S 0.13974 -0.73679 1.27612 -0.59404 -0.78050 20 4 H 1S 0.03958 0.27494 0.47616 0.69706 -0.37107 21 2S 0.13974 -0.73679 -1.27612 -0.59404 -0.78050 16 17 18 19 20 V V V V V Eigenvalues -- 1.67542 1.67542 1.93972 2.40283 2.40283 1 1 N 1S 0.00000 0.00000 -0.05346 0.00000 0.00000 2 2S 0.00000 0.00000 -0.47301 0.00000 0.00000 3 2PX 0.01859 0.00000 0.00000 -0.06427 0.00000 4 2PY 0.00000 0.01859 0.00000 0.00000 -0.06427 5 2PZ 0.00000 0.00000 -0.01990 0.00000 0.00000 6 3S 0.00000 0.00000 1.54389 0.00000 0.00000 7 3PX 0.04244 0.00000 0.00000 -0.65388 0.00000 8 3PY 0.00000 0.04244 0.00000 0.00000 -0.65388 9 3PZ 0.00000 0.00000 -0.46774 0.00000 0.00000 10 4XX 0.00000 -0.56849 0.44137 0.00000 0.78630 11 4YY 0.00000 0.56849 0.44137 0.00000 -0.78630 12 4ZZ 0.00000 0.00000 -1.05909 0.00000 0.00000 13 4XY -0.65644 0.00000 0.00000 0.90794 0.00000 14 4XZ 0.75350 0.00000 0.00000 0.78999 0.00000 15 4YZ 0.00000 0.75350 0.00000 0.00000 0.78999 16 2 H 1S 0.00000 -0.03505 -0.46307 0.00000 0.91187 17 2S 0.00000 -0.00426 -0.21109 0.00000 -0.03329 18 3 H 1S 0.03036 0.01753 -0.46307 -0.78970 -0.45593 19 2S 0.00369 0.00213 -0.21109 0.02883 0.01664 20 4 H 1S -0.03036 0.01753 -0.46307 0.78970 -0.45593 21 2S -0.00369 0.00213 -0.21109 -0.02883 0.01664 21 V Eigenvalues -- 3.66813 1 1 N 1S -0.46676 2 2S 1.16060 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.10018 6 3S 3.20170 7 3PX 0.00000 8 3PY 0.00000 9 3PZ -0.33552 10 4XX -1.50149 11 4YY -1.50149 12 4ZZ -1.52706 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.13522 17 2S -0.56523 18 3 H 1S 0.13522 19 2S -0.56523 20 4 H 1S 0.13522 21 2S -0.56523 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06161 2 2S -0.12154 0.40191 3 2PX 0.00000 0.00000 0.46454 4 2PY 0.00000 0.00000 0.00000 0.46454 5 2PZ -0.04068 0.08576 0.00000 0.00000 0.63809 6 3S -0.21446 0.46785 0.00000 0.00000 0.27929 7 3PX 0.00000 0.00000 0.23854 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23854 0.00000 9 3PZ -0.04689 0.10497 0.00000 0.00000 0.52733 10 4XX -0.02021 0.00784 0.00000 -0.01314 0.00756 11 4YY -0.02021 0.00784 0.00000 0.01314 0.00756 12 4ZZ -0.00771 -0.01899 0.00000 0.00000 -0.04536 13 4XY 0.00000 0.00000 -0.01517 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03426 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03426 0.00000 16 2 H 1S -0.04509 0.09445 0.00000 0.26957 -0.10563 17 2S 0.00475 -0.01214 0.00000 0.18849 -0.07693 18 3 H 1S -0.04509 0.09445 -0.23345 -0.13478 -0.10563 19 2S 0.00475 -0.01214 -0.16323 -0.09424 -0.07693 20 4 H 1S -0.04509 0.09445 0.23345 -0.13478 -0.10563 21 2S 0.00475 -0.01214 0.16323 -0.09424 -0.07693 6 7 8 9 10 6 3S 0.59890 7 3PX 0.00000 0.12249 8 3PY 0.00000 0.00000 0.12249 9 3PZ 0.26851 0.00000 0.00000 0.43877 10 4XX 0.01143 0.00000 -0.00675 0.00687 0.00074 11 4YY 0.01143 0.00000 0.00675 0.00687 -0.00001 12 4ZZ -0.03358 0.00000 0.00000 -0.03859 -0.00064 13 4XY 0.00000 -0.00779 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01759 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01759 0.00000 0.00097 16 2 H 1S 0.07419 0.00000 0.13842 -0.07777 -0.00681 17 2S -0.03564 0.00000 0.09679 -0.06373 -0.00627 18 3 H 1S 0.07419 -0.11988 -0.06921 -0.07777 0.00463 19 2S -0.03564 -0.08382 -0.04839 -0.06373 0.00173 20 4 H 1S 0.07419 0.11988 -0.06921 -0.07777 0.00463 21 2S -0.03564 0.08382 -0.04839 -0.06373 0.00173 11 12 13 14 15 11 4YY 0.00074 12 4ZZ -0.00064 0.00375 13 4XY 0.00000 0.00000 0.00050 14 4XZ 0.00000 0.00000 0.00112 0.00253 15 4YZ -0.00097 0.00000 0.00000 0.00000 0.00253 16 2 H 1S 0.00844 0.00406 0.00000 0.00000 -0.01988 17 2S 0.00440 0.00553 0.00000 0.00000 -0.01390 18 3 H 1S -0.00300 0.00406 0.00763 0.01722 0.00994 19 2S -0.00360 0.00553 0.00533 0.01204 0.00695 20 4 H 1S -0.00300 0.00406 -0.00763 -0.01722 0.00994 21 2S -0.00360 0.00553 -0.00533 -0.01204 0.00695 16 17 18 19 20 16 2 H 1S 0.20434 17 2S 0.12162 0.08576 18 3 H 1S -0.03030 -0.04245 0.20434 19 2S -0.04245 -0.02896 0.12162 0.08576 20 4 H 1S -0.03030 -0.04245 -0.03030 -0.04245 0.20434 21 2S -0.04245 -0.02896 -0.04245 -0.02896 0.12162 21 21 2S 0.08576 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06161 2 2S -0.02701 0.40191 3 2PX 0.00000 0.00000 0.46454 4 2PY 0.00000 0.00000 0.00000 0.46454 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63809 6 3S -0.03686 0.36282 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12387 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12387 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.27384 10 4XX -0.00102 0.00499 0.00000 0.00000 0.00000 11 4YY -0.00102 0.00499 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 0.00000 0.08022 0.01335 17 2S 0.00038 -0.00512 0.00000 0.03381 0.00586 18 3 H 1S -0.00152 0.02429 0.06016 0.02005 0.01335 19 2S 0.00038 -0.00512 0.02535 0.00845 0.00586 20 4 H 1S -0.00152 0.02429 0.06016 0.02005 0.01335 21 2S 0.00038 -0.00512 0.02535 0.00845 0.00586 6 7 8 9 10 6 3S 0.59890 7 3PX 0.00000 0.12249 8 3PY 0.00000 0.00000 0.12249 9 3PZ 0.00000 0.00000 0.00000 0.43877 10 4XX 0.00766 0.00000 0.00000 0.00000 0.00074 11 4YY 0.00766 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02251 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 0.03003 0.00000 0.07048 0.01682 -0.00097 17 2S -0.02501 0.00000 0.04793 0.01340 -0.00236 18 3 H 1S 0.03003 0.05286 0.01762 0.01682 0.00174 19 2S -0.02501 0.03595 0.01198 0.01340 0.00074 20 4 H 1S 0.03003 0.05286 0.01762 0.01682 0.00174 21 2S -0.02501 0.03595 0.01198 0.01340 0.00074 11 12 13 14 15 11 4YY 0.00074 12 4ZZ -0.00021 0.00375 13 4XY 0.00000 0.00000 0.00050 14 4XZ 0.00000 0.00000 0.00000 0.00253 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00253 16 2 H 1S 0.00384 0.00081 0.00000 0.00000 0.00456 17 2S 0.00194 0.00215 0.00000 0.00000 0.00066 18 3 H 1S -0.00066 0.00081 0.00178 0.00342 0.00114 19 2S -0.00142 0.00215 0.00026 0.00049 0.00016 20 4 H 1S -0.00066 0.00081 0.00178 0.00342 0.00114 21 2S -0.00142 0.00215 0.00026 0.00049 0.00016 16 17 18 19 20 16 2 H 1S 0.20434 17 2S 0.08006 0.08576 18 3 H 1S -0.00104 -0.00810 0.20434 19 2S -0.00810 -0.01353 0.08006 0.08576 20 4 H 1S -0.00104 -0.00810 -0.00104 -0.00810 0.20434 21 2S -0.00810 -0.01353 -0.00810 -0.01353 0.08006 21 21 2S 0.08576 Gross orbital populations: 1 1 1 N 1S 1.99188 2 2S 0.79310 3 2PX 0.75945 4 2PY 0.75945 5 2PZ 0.96956 6 3S 0.93273 7 3PX 0.42397 8 3PY 0.42397 9 3PZ 0.80328 10 4XX 0.01377 11 4YY 0.01377 12 4ZZ -0.02277 13 4XY 0.00457 14 4XZ 0.01035 15 4YZ 0.01035 16 2 H 1S 0.50801 17 2S 0.19618 18 3 H 1S 0.50801 19 2S 0.19618 20 4 H 1S 0.50801 21 2S 0.19618 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.940894 0.315508 0.315508 0.315508 2 H 0.315508 0.450218 -0.030766 -0.030766 3 H 0.315508 -0.030766 0.450218 -0.030766 4 H 0.315508 -0.030766 -0.030766 0.450218 Mulliken charges: 1 1 N -0.887419 2 H 0.295806 3 H 0.295806 4 H 0.295806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.3183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9144 Tot= 1.9144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1606 YY= -6.1606 ZZ= -8.7848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8747 YY= 0.8747 ZZ= -1.7495 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7765 ZZZ= -1.7181 XYY= 0.0000 XXY= -0.7765 XXZ= -0.8832 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8832 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6426 YYYY= -9.6426 ZZZZ= -9.8215 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3015 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2142 XXZZ= -3.2755 YYZZ= -3.2755 XXYZ= 0.3015 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.187586045479D+01 E-N=-1.555948816867D+02 KE= 5.603349530295D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.306127 21.959652 2 O -0.845373 1.800053 3 O -0.452155 1.313209 4 O -0.452155 1.313210 5 O -0.252542 1.630623 6 V 0.078527 1.023537 7 V 0.167704 1.060064 8 V 0.167704 1.060064 9 V 0.683096 1.649102 10 V 0.683098 1.649102 11 V 0.721898 2.754690 12 V 0.914951 3.256814 13 V 0.914951 3.256814 14 V 0.922437 2.836380 15 V 1.156653 2.051519 16 V 1.675421 2.799101 17 V 1.675422 2.799101 18 V 1.939724 3.073091 19 V 2.402827 3.732566 20 V 2.402828 3.732566 21 V 3.668134 9.583369 Total kinetic energy from orbitals= 5.603349530295D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/110086/Gau-29120.EIn" output file "/scratch/webmo-13362/110086/Gau-29120.EOu" message file "/scratch/webmo-13362/110086/Gau-29120.EMs" fchk file "/scratch/webmo-13362/110086/Gau-29120.EFC" mat. el file "/scratch/webmo-13362/110086/Gau-29120.EUF" Writing Wrt12E file "/scratch/webmo-13362/110086/Gau-29120.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 231 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: H3N NBO/NRT NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -14.30610 2 N 1 s Val( 2s) 1.53329 -0.47681 3 N 1 s Ryd( 3s) 0.00060 1.23275 4 N 1 s Ryd( 4s) 0.00000 3.60785 5 N 1 px Val( 2p) 1.36462 -0.16466 6 N 1 px Ryd( 3p) 0.00153 0.78082 7 N 1 py Val( 2p) 1.36462 -0.16466 8 N 1 py Ryd( 3p) 0.00153 0.78082 9 N 1 pz Val( 2p) 1.83129 -0.21492 10 N 1 pz Ryd( 3p) 0.00492 0.73648 11 N 1 dxy Ryd( 3d) 0.00052 2.03749 12 N 1 dxz Ryd( 3d) 0.00257 1.96022 13 N 1 dyz Ryd( 3d) 0.00257 1.96022 14 N 1 dx2y2 Ryd( 3d) 0.00052 2.03749 15 N 1 dz2 Ryd( 3d) 0.00235 1.84994 16 H 2 s Val( 1s) 0.62866 0.14578 17 H 2 s Ryd( 2s) 0.00104 0.59093 18 H 3 s Val( 1s) 0.62866 0.14578 19 H 3 s Ryd( 2s) 0.00104 0.59092 20 H 4 s Val( 1s) 0.62866 0.14578 21 H 4 s Ryd( 2s) 0.00104 0.59092 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -1.11090 2.00000 6.09381 0.01709 8.11090 H 2 0.37030 0.00000 0.62866 0.00104 0.62970 H 3 0.37030 0.00000 0.62866 0.00104 0.62970 H 4 0.37030 0.00000 0.62866 0.00104 0.62970 ==================================================================== * Total * 0.00000 2.00000 7.97980 0.02020 10.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 7.97980 ( 99.7475% of 8) Natural Minimal Basis 9.97980 ( 99.7980% of 10) Natural Rydberg Basis 0.02020 ( 0.2020% of 10) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.53)2p( 4.56)3p( 0.01)3d( 0.01) H 2 1s( 0.63) H 3 1s( 0.63) H 4 1s( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 9.99688 0.00312 1 3 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 7.99688 ( 99.961% of 8) ================== ============================= Total Lewis 9.99688 ( 99.969% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00311 ( 0.031% of 10) ================== ============================= Total non-Lewis 0.00312 ( 0.031% of 10) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99896) LP ( 1) N 1 s( 25.73%)p 2.88( 74.15%)d 0.00( 0.12%) 0.0000 0.5071 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.8597 -0.0488 0.0000 0.0000 0.0000 0.0000 -0.0340 3. (1.99931) BD ( 1) N 1- H 2 ( 68.56%) 0.8280* N 1 s( 24.74%)p 3.04( 75.11%)d 0.01( 0.15%) 0.0000 0.4974 -0.0070 0.0000 0.0000 0.0000 0.8151 0.0273 -0.2930 0.0061 0.0000 0.0000 -0.0354 -0.0159 -0.0033 ( 31.44%) 0.5607* H 2 s(100.00%) 1.0000 -0.0001 4. (1.99931) BD ( 1) N 1- H 3 ( 68.56%) 0.8280* N 1 s( 24.74%)p 3.04( 75.11%)d 0.01( 0.15%) 0.0000 0.4974 -0.0070 0.0000 -0.7059 -0.0236 -0.4076 -0.0136 -0.2930 0.0061 0.0138 0.0306 0.0177 0.0080 -0.0033 ( 31.44%) 0.5607* H 3 s(100.00%) 1.0000 -0.0001 5. (1.99931) BD ( 1) N 1- H 4 ( 68.56%) 0.8280* N 1 s( 24.74%)p 3.04( 75.11%)d 0.01( 0.15%) 0.0000 0.4974 -0.0070 0.0000 0.7059 0.0236 -0.4076 -0.0136 -0.2930 0.0061 -0.0138 -0.0306 0.0177 0.0080 -0.0033 ( 31.44%) 0.5607* H 4 s(100.00%) 1.0000 -0.0001 ---------------- non-Lewis ---------------------------------------------------- 6. (0.00000) BD*( 1) N 1- H 2 ( 31.44%) 0.5607* N 1 s( 24.74%)p 3.04( 75.11%)d 0.01( 0.15%) ( 68.56%) -0.8280* H 2 s(100.00%) 7. (0.00000) BD*( 1) N 1- H 3 ( 31.44%) 0.5607* N 1 s( 24.74%)p 3.04( 75.11%)d 0.01( 0.15%) ( 68.56%) -0.8280* H 3 s(100.00%) 8. (0.00000) BD*( 1) N 1- H 4 ( 31.44%) 0.5607* N 1 s( 24.74%)p 3.04( 75.11%)d 0.01( 0.15%) ( 68.56%) -0.8280* H 4 s(100.00%) 9. (0.00000) RY ( 1) N 1 s( 0.03%)p99.99( 99.65%)d11.25( 0.32%) 10. (0.00000) RY ( 2) N 1 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 11. (0.00000) RY ( 3) N 1 s(100.00%) 12. (0.00000) RY ( 4) N 1 s( 0.00%)p 1.00( 96.27%)d 0.04( 3.73%) 13. (0.00000) RY ( 5) N 1 s( 0.00%)p 1.00( 96.36%)d 0.04( 3.64%) 14. (0.00000) RY ( 6) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 15. (0.00000) RY ( 7) N 1 s( 0.00%)p 1.00( 3.91%)d24.55( 96.09%) 16. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00( 3.83%)d25.13( 96.17%) 17. (0.00000) RY ( 9) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 18. (0.00000) RY (10) N 1 s( 0.04%)p 8.81( 0.40%)d99.99( 99.56%) 19. (0.00104) RY ( 1) H 2 s(100.00%) 0.0001 1.0000 20. (0.00104) RY ( 1) H 3 s(100.00%) 0.0001 1.0000 21. (0.00104) RY ( 1) H 4 s(100.00%) 0.0001 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 2. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 3. BD ( 1) N 1- H 2 113.0 90.0 111.0 90.0 2.0 -- -- -- 4. BD ( 1) N 1- H 3 113.0 210.0 111.0 210.0 2.0 -- -- -- 5. BD ( 1) N 1- H 4 113.0 330.0 111.0 330.0 2.0 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H3N) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -14.30610 2. LP ( 1) N 1 1.99896 -0.28974 3. BD ( 1) N 1- H 2 1.99931 -0.57019 4. BD ( 1) N 1- H 3 1.99931 -0.57019 5. BD ( 1) N 1- H 4 1.99931 -0.57019 ------ non-Lewis ---------------------------------- 6. BD*( 1) N 1- H 2 0.00000 0.47465 7. BD*( 1) N 1- H 3 0.00000 0.47465 8. BD*( 1) N 1- H 4 0.00000 0.47465 9. RY ( 1) N 1 0.00000 0.73660 10. RY ( 2) N 1 0.00000 1.23244 11. RY ( 3) N 1 0.00000 3.60785 12. RY ( 4) N 1 0.00000 0.85493 13. RY ( 5) N 1 0.00000 0.85355 14. RY ( 6) N 1 0.00000 2.03492 15. RY ( 7) N 1 0.00000 1.88323 16. RY ( 8) N 1 0.00000 1.88461 17. RY ( 9) N 1 0.00000 2.03492 18. RY (10) N 1 0.00000 1.85391 19. RY ( 1) H 2 0.00104 0.59085 20. RY ( 1) H 3 0.00104 0.59085 21. RY ( 1) H 4 0.00104 0.59085 ------------------------------- Total Lewis 9.99688 ( 99.9688%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00311 ( 0.0311%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 END BOND S 1 2 S 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 638442 words of 99986600 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00312, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00312 0.00052 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. N 1 1 1 1 2. H 1 0 0 0 3. H 1 0 0 0 4. H 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. N t 1.0000 1.0000 1.0000 1.0000 c --- 0.6289 0.6289 0.6289 i --- 0.3711 0.3711 0.3711 2. H t 1.0000 0.0000 0.0000 0.0000 c 0.6289 --- 0.0000 0.0000 i 0.3711 --- 0.0000 0.0000 3. H t 1.0000 0.0000 0.0000 0.0000 c 0.6289 0.0000 --- 0.0000 i 0.3711 0.0000 --- 0.0000 4. H t 1.0000 0.0000 0.0000 0.0000 c 0.6289 0.0000 0.0000 --- i 0.3711 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.0000 1.8866 1.1134 2. H 1.0000 0.6289 0.3711 3. H 1.0000 0.6289 0.3711 4. H 1.0000 0.6289 0.3711 $NRTSTR STR ! Wgt =100.00% LONE 1 1 END BOND S 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 784457 words Maximum scratch memory used by G09NBO was 10482 words Read Unf file /scratch/webmo-13362/110086/Gau-29120.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title H3N NBO/NRT NAtoms= 4 NBasis= 21 NBsUse= 21 ICharg= 0 Multip= 1 NE= 10 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -56.5479474384 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\H3N1\BESSELMAN\22-Apr-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\H 3N NBO/NRT\\0,1\N\H,1,1.019591809\H,1,1.019592512,2,105.7092073\H,1,1. 019592512,2,105.7092073,3,111.7946636,0\\Version=EM64L-G09RevD.01\Stat e=1-A\HF=-56.5479474\RMSD=1.845e-09\Dipole=0.3886954,-0.5740431,0.2944 528\Quadrupole=0.1307531,-0.4829191,0.352166,0.7673523,-0.3936099,0.58 1301\PG=C03 [C3(N1),X(H3)]\\@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:29:13 2017.