Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485864/Gau-17122.inp" -scrdir="/scratch/webmo-13362/485864/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17123. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---- CH5N ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.46514 B2 1.0187 B3 1.0187 B4 1.09556 B5 1.1045 B6 1.09556 A1 109.62025 A2 109.62025 A3 109.0908 A4 115.79352 A5 109.0908 D1 115.67261 D2 -179.45596 D3 -57.83631 D4 63.78334 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.465139 3 1 0 0.959554 0.000000 1.807203 4 1 0 -0.415706 0.864831 1.807203 5 1 0 -1.035257 0.009830 -0.358320 6 1 0 0.529391 0.841841 -0.480602 7 1 0 0.457363 -0.928802 -0.358320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465139 0.000000 3 H 2.046149 1.018701 0.000000 4 H 2.046149 1.018701 1.624584 0.000000 5 H 1.095558 2.096868 2.944293 2.409224 0.000000 6 H 1.104504 2.185145 2.475437 2.475437 1.776321 7 H 1.095558 2.096868 2.409224 2.944293 1.763220 6 7 6 H 0.000000 7 H 1.776321 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051695 0.704063 -0.000000 2 7 0 0.051695 -0.761076 0.000000 3 1 0 -0.459114 -1.103140 0.812292 4 1 0 -0.459114 -1.103140 -0.812292 5 1 0 0.594482 1.062383 -0.881610 6 1 0 -0.942765 1.184665 -0.000000 7 1 0 0.594482 1.062383 0.881610 --------------------------------------------------------------------- Rotational constants (GHZ): 102.7044314 22.7124323 21.8554644 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 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 **** 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 **** 5 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 **** 6 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 **** 7 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 28 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8926084001 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 40 RedAO= T EigKep= 9.30D-03 NBF= 28 12 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1203881. 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) = -95.8532055307 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30852 -10.19814 -0.86841 -0.65453 -0.48320 Alpha occ. eigenvalues -- -0.43391 -0.39526 -0.36360 -0.22874 Alpha virt. eigenvalues -- 0.08447 0.14005 0.15338 0.17688 0.18396 Alpha virt. eigenvalues -- 0.23943 0.54703 0.56485 0.58992 0.73608 Alpha virt. eigenvalues -- 0.74469 0.79822 0.86044 0.91348 0.92355 Alpha virt. eigenvalues -- 0.92617 0.96794 1.06117 1.38649 1.52392 Alpha virt. eigenvalues -- 1.55438 1.88201 2.03025 2.06600 2.17025 Alpha virt. eigenvalues -- 2.31572 2.36299 2.44652 2.65630 3.75973 Alpha virt. eigenvalues -- 4.24301 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30852 -10.19814 -0.86841 -0.65453 -0.48320 1 1 C 1S -0.00000 0.99290 -0.09746 -0.17063 0.00000 2 2S 0.00013 0.04937 0.18503 0.33920 0.00000 3 2PX 0.00003 0.00002 -0.00525 0.02063 0.00000 4 2PY -0.00028 -0.00023 -0.09611 0.09031 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.23362 6 3S -0.00011 -0.01531 0.11291 0.32786 0.00000 7 3PX -0.00024 -0.00025 -0.00381 -0.00519 0.00000 8 3PY 0.00021 0.00019 -0.00353 0.03780 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11453 10 4XX -0.00001 -0.00913 -0.00611 0.00331 0.00000 11 4YY 0.00009 -0.00911 0.01534 -0.01372 0.00000 12 4ZZ -0.00004 -0.00913 -0.00487 0.00471 0.00000 13 4XY -0.00001 0.00000 0.00161 -0.00253 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00855 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00672 16 2 N 1S 0.99272 -0.00014 -0.18403 0.07580 0.00000 17 2S 0.03464 -0.00018 0.38344 -0.16370 0.00000 18 2PX -0.00120 -0.00003 -0.08702 0.08975 0.00000 19 2PY 0.00041 -0.00024 0.05026 0.15427 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.41701 21 3S 0.00370 0.00288 0.38449 -0.20263 0.00000 22 3PX 0.00045 0.00012 -0.04467 0.04589 0.00000 23 3PY -0.00017 0.00123 0.01972 0.06492 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.19984 25 4XX -0.00817 -0.00011 -0.00564 -0.00452 0.00000 26 4YY -0.00824 -0.00060 0.00152 0.01767 0.00000 27 4ZZ -0.00815 -0.00011 0.00648 -0.00905 0.00000 28 4XY 0.00004 0.00000 0.00569 -0.00960 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02973 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00033 31 3 H 1S 0.00026 -0.00008 0.12143 -0.10228 0.19959 32 2S -0.00035 0.00030 0.00616 -0.02768 0.12706 33 4 H 1S 0.00026 -0.00008 0.12143 -0.10228 -0.19959 34 2S -0.00035 0.00030 0.00616 -0.02768 -0.12706 35 5 H 1S 0.00000 -0.00007 0.04200 0.13759 -0.09950 36 2S -0.00003 0.00279 0.00661 0.04470 -0.05671 37 6 H 1S -0.00006 -0.00010 0.04085 0.12854 0.00000 38 2S -0.00013 0.00261 0.00259 0.03492 0.00000 39 7 H 1S 0.00000 -0.00007 0.04200 0.13759 0.09950 40 2S -0.00003 0.00279 0.00661 0.04470 0.05671 6 7 8 9 10 O O O O V Eigenvalues -- -0.43391 -0.39526 -0.36360 -0.22874 0.08447 1 1 C 1S -0.00562 0.00850 0.00000 0.01298 -0.04847 2 2S 0.00562 -0.01915 0.00000 -0.03226 0.06085 3 2PX -0.26094 0.34622 0.00000 -0.13080 -0.01908 4 2PY 0.29894 0.24685 0.00000 0.08175 0.16599 5 2PZ 0.00000 0.00000 0.39333 0.00000 0.00000 6 3S 0.01320 -0.02122 0.00000 -0.01092 0.78723 7 3PX -0.10262 0.16774 0.00000 -0.02922 0.06708 8 3PY 0.11844 0.10840 0.00000 0.01693 0.54813 9 3PZ 0.00000 0.00000 0.18420 0.00000 0.00000 10 4XX 0.01934 -0.00165 0.00000 0.00834 -0.00928 11 4YY -0.01574 -0.01428 0.00000 0.00365 0.00755 12 4ZZ 0.00048 0.02276 0.00000 -0.00764 -0.01334 13 4XY -0.00405 0.01135 0.00000 -0.02950 0.00478 14 4XZ 0.00000 0.00000 0.02082 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.02234 0.00000 0.00000 16 2 N 1S 0.02976 -0.00598 0.00000 -0.06566 -0.10927 17 2S -0.07177 0.00940 0.00000 0.14217 0.14718 18 2PX -0.21131 0.03817 0.00000 0.50856 -0.17600 19 2PY -0.28576 -0.30720 0.00000 -0.17667 -0.06989 20 2PZ 0.00000 0.00000 -0.24628 0.00000 0.00000 21 3S -0.09139 0.02062 0.00000 0.29380 1.56465 22 3PX -0.11997 0.02930 0.00000 0.42267 -0.44740 23 3PY -0.13104 -0.16945 0.00000 -0.16966 -0.14030 24 3PZ 0.00000 0.00000 -0.13579 0.00000 0.00000 25 4XX 0.01634 0.00056 0.00000 -0.03014 -0.02453 26 4YY -0.01192 -0.00778 0.00000 0.00241 -0.02610 27 4ZZ 0.00416 0.00978 0.00000 0.00688 -0.02826 28 4XY 0.00451 0.02298 0.00000 0.00915 0.00475 29 4XZ 0.00000 0.00000 0.02131 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01564 0.00000 0.00000 31 3 H 1S 0.09609 0.06793 -0.14454 -0.06702 -0.05760 32 2S 0.07526 0.05972 -0.12441 -0.07060 -0.97427 33 4 H 1S 0.09609 0.06793 0.14454 -0.06702 -0.05760 34 2S 0.07526 0.05972 0.12441 -0.07060 -0.97427 35 5 H 1S -0.01012 0.15445 -0.21983 -0.06471 -0.00690 36 2S -0.00947 0.13065 -0.20246 -0.07825 -0.46258 37 6 H 1S 0.21831 -0.14061 0.00000 0.14964 -0.00745 38 2S 0.18050 -0.11990 0.00000 0.21660 -0.51960 39 7 H 1S -0.01012 0.15445 0.21983 -0.06471 -0.00690 40 2S -0.00947 0.13065 0.20246 -0.07825 -0.46258 11 12 13 14 15 V V V V V Eigenvalues -- 0.14005 0.15338 0.17688 0.18396 0.23943 1 1 C 1S -0.15258 0.00000 0.00737 0.00000 0.06035 2 2S 0.18501 0.00000 -0.00265 0.00000 -0.07186 3 2PX 0.00082 0.00000 0.43783 0.00000 -0.05118 4 2PY 0.07097 0.00000 0.02401 0.00000 0.31908 5 2PZ 0.00000 -0.26054 0.00000 0.31906 0.00000 6 3S 2.50373 0.00000 -0.07170 0.00000 -0.94425 7 3PX 0.02374 0.00000 1.34097 0.00000 -0.28891 8 3PY 0.08392 0.00000 0.15688 0.00000 1.64765 9 3PZ 0.00000 -0.62078 0.00000 1.25978 0.00000 10 4XX -0.00881 0.00000 0.00867 0.00000 -0.02176 11 4YY -0.01634 0.00000 0.00898 0.00000 0.03784 12 4ZZ -0.00466 0.00000 -0.01516 0.00000 -0.01565 13 4XY -0.00315 0.00000 -0.00385 0.00000 -0.00535 14 4XZ 0.00000 0.00231 0.00000 -0.01989 0.00000 15 4YZ 0.00000 0.01710 0.00000 0.00458 0.00000 16 2 N 1S 0.07288 0.00000 -0.00356 0.00000 -0.04819 17 2S -0.07603 0.00000 0.00074 0.00000 0.06201 18 2PX 0.10351 0.00000 -0.04625 0.00000 0.12411 19 2PY -0.05164 0.00000 0.09890 0.00000 0.40763 20 2PZ 0.00000 -0.32588 0.00000 -0.25724 0.00000 21 3S -1.14716 0.00000 0.08859 0.00000 0.81776 22 3PX 0.22446 0.00000 -0.24752 0.00000 0.31355 23 3PY -0.27256 0.00000 0.17106 0.00000 1.25503 24 3PZ 0.00000 -0.73438 0.00000 -0.78612 0.00000 25 4XX 0.01578 0.00000 0.01043 0.00000 -0.02038 26 4YY 0.03068 0.00000 -0.00273 0.00000 -0.01076 27 4ZZ 0.01769 0.00000 -0.00840 0.00000 0.00399 28 4XY 0.00267 0.00000 0.01448 0.00000 -0.01509 29 4XZ 0.00000 0.01064 0.00000 0.00447 0.00000 30 4YZ 0.00000 -0.02043 0.00000 0.01163 0.00000 31 3 H 1S 0.03761 0.08749 0.02041 0.02627 0.03962 32 2S 0.49767 1.14979 0.06588 0.81396 0.59164 33 4 H 1S 0.03761 -0.08749 0.02041 -0.02627 0.03962 34 2S 0.49767 -1.14979 0.06588 -0.81396 0.59164 35 5 H 1S -0.02524 -0.05852 -0.04780 0.07954 -0.06026 36 2S -1.05731 -0.83199 -0.92901 1.29386 -0.03431 37 6 H 1S -0.02273 0.00000 0.08525 0.00000 -0.05405 38 2S -1.03983 0.00000 1.66659 0.00000 -0.62655 39 7 H 1S -0.02524 0.05852 -0.04780 -0.07954 -0.06026 40 2S -1.05731 0.83199 -0.92901 -1.29386 -0.03431 16 17 18 19 20 V V V V V Eigenvalues -- 0.54703 0.56485 0.58992 0.73608 0.74469 1 1 C 1S -0.02385 0.00000 0.00009 -0.02532 0.00000 2 2S 0.32144 0.00000 0.02821 0.11151 0.00000 3 2PX -0.06080 0.00000 -0.70586 -0.14768 0.00000 4 2PY -0.96568 0.00000 -0.02463 -0.10105 0.00000 5 2PZ 0.00000 -0.69537 0.00000 0.00000 -0.59595 6 3S -0.26916 0.00000 0.10293 -0.78466 0.00000 7 3PX 0.09402 0.00000 1.62320 0.45624 0.00000 8 3PY 1.47058 0.00000 -0.16104 0.53190 0.00000 9 3PZ 0.00000 1.45306 0.00000 0.00000 1.56522 10 4XX 0.00079 0.00000 0.08332 0.05660 0.00000 11 4YY 0.01617 0.00000 0.02585 -0.13516 0.00000 12 4ZZ 0.00961 0.00000 -0.08716 0.01214 0.00000 13 4XY 0.00972 0.00000 -0.04827 -0.04975 0.00000 14 4XZ 0.00000 -0.09684 0.00000 0.00000 -0.01657 15 4YZ 0.00000 -0.05855 0.00000 0.00000 0.10635 16 2 N 1S 0.02253 0.00000 0.02040 0.00891 0.00000 17 2S -0.14467 0.00000 -0.10581 -0.08800 0.00000 18 2PX 0.07575 0.00000 -0.23872 0.62118 0.00000 19 2PY -0.06860 0.00000 0.15599 -0.63018 0.00000 20 2PZ 0.00000 0.03258 0.00000 0.00000 0.32658 21 3S 0.71654 0.00000 -0.10888 0.45725 0.00000 22 3PX -0.11855 0.00000 -0.10600 -0.56150 0.00000 23 3PY -0.02056 0.00000 -0.20581 1.26799 0.00000 24 3PZ 0.00000 -0.06450 0.00000 0.00000 -1.18513 25 4XX -0.05924 0.00000 -0.00528 -0.01706 0.00000 26 4YY 0.14131 0.00000 -0.02572 -0.00181 0.00000 27 4ZZ -0.07578 0.00000 -0.02213 0.06253 0.00000 28 4XY 0.01171 0.00000 0.01969 0.05584 0.00000 29 4XZ 0.00000 0.03211 0.00000 0.00000 -0.13718 30 4YZ 0.00000 0.04696 0.00000 0.00000 -0.09237 31 3 H 1S -0.10893 -0.24607 0.08677 0.32665 0.55501 32 2S 0.15109 0.00885 0.00451 -0.05787 -0.18350 33 4 H 1S -0.10893 0.24607 0.08677 0.32665 -0.55501 34 2S 0.15109 -0.00885 0.00451 -0.05787 0.18350 35 5 H 1S -0.09644 0.42440 -0.22719 -0.06599 -0.19878 36 2S -0.11724 0.19311 -0.19079 -0.05119 0.88629 37 6 H 1S -0.14521 0.00000 0.48773 0.09979 0.00000 38 2S -0.09550 0.00000 0.38149 0.06792 0.00000 39 7 H 1S -0.09644 -0.42440 -0.22719 -0.06599 0.19878 40 2S -0.11724 -0.19311 -0.19079 -0.05119 -0.88629 21 22 23 24 25 V V V V V Eigenvalues -- 0.79822 0.86044 0.91348 0.92355 0.92617 1 1 C 1S 0.03645 -0.05413 0.00000 0.02935 0.00000 2 2S -0.06618 0.11975 0.00000 -0.53462 0.00000 3 2PX -0.51217 -0.58927 0.00000 -0.35104 0.00000 4 2PY 0.17824 0.20087 0.00000 -0.30108 0.00000 5 2PZ 0.00000 0.00000 -0.39791 0.00000 -0.56352 6 3S 0.36258 -0.42782 0.00000 1.04349 0.00000 7 3PX 1.26799 0.96915 0.00000 0.22507 0.00000 8 3PY -0.80066 0.32470 0.00000 0.37088 0.00000 9 3PZ 0.00000 0.00000 0.41611 0.00000 0.60780 10 4XX -0.01107 -0.07729 0.00000 -0.10235 0.00000 11 4YY 0.08238 -0.04336 0.00000 -0.08662 0.00000 12 4ZZ -0.00549 0.06641 0.00000 0.12818 0.00000 13 4XY 0.06638 0.12900 0.00000 0.04227 0.00000 14 4XZ 0.00000 0.00000 0.15675 0.00000 0.14100 15 4YZ 0.00000 0.00000 0.02174 0.00000 0.05667 16 2 N 1S -0.02708 -0.01967 0.00000 0.02521 0.00000 17 2S 0.27663 -0.14207 0.00000 -0.42326 0.00000 18 2PX 0.63271 -0.29091 0.00000 -0.03233 0.00000 19 2PY 0.36399 -0.41866 0.00000 0.23851 0.00000 20 2PZ 0.00000 0.00000 0.60150 0.00000 -0.81499 21 3S -0.45556 0.40775 0.00000 0.68455 0.00000 22 3PX -1.20425 0.25953 0.00000 0.31961 0.00000 23 3PY -0.96668 0.78464 0.00000 -0.07827 0.00000 24 3PZ 0.00000 0.00000 -0.58540 0.00000 1.51880 25 4XX 0.08959 0.00165 0.00000 -0.12220 0.00000 26 4YY 0.05293 -0.04721 0.00000 -0.13069 0.00000 27 4ZZ -0.02869 -0.06171 0.00000 0.06232 0.00000 28 4XY -0.03073 -0.09809 0.00000 -0.02136 0.00000 29 4XZ 0.00000 0.00000 0.14434 0.00000 0.02566 30 4YZ 0.00000 0.00000 0.04364 0.00000 -0.07118 31 3 H 1S -0.29817 -0.20567 -0.54822 0.50663 0.06886 32 2S -0.20085 0.32347 0.89629 -0.38332 -0.93834 33 4 H 1S -0.29817 -0.20567 0.54822 0.50663 -0.06886 34 2S -0.20085 0.32347 -0.89629 -0.38332 0.93834 35 5 H 1S 0.26290 -0.08064 -0.51930 0.59576 -0.43581 36 2S -0.38139 -0.48347 0.76475 -0.83544 0.88821 37 6 H 1S -0.16225 -0.89742 0.00000 -0.14766 0.00000 38 2S 1.04964 1.30788 0.00000 0.19504 0.00000 39 7 H 1S 0.26290 -0.08064 0.51930 0.59576 0.43581 40 2S -0.38139 -0.48347 -0.76475 -0.83544 -0.88821 26 27 28 29 30 V V V V V Eigenvalues -- 0.96794 1.06117 1.38649 1.52392 1.55438 1 1 C 1S 0.03617 -0.07390 -0.09710 0.00000 0.02783 2 2S -0.84923 -1.57634 -1.24390 0.00000 0.25683 3 2PX -0.08148 0.14811 -0.10218 0.00000 -0.09224 4 2PY -0.31038 -0.02798 -0.06669 0.00000 0.07768 5 2PZ 0.00000 0.00000 0.00000 0.10485 0.00000 6 3S 1.54071 3.85089 4.74538 0.00000 -1.31334 7 3PX 0.19877 0.08069 0.08274 0.00000 -0.09875 8 3PY 0.71978 0.30828 -1.03289 0.00000 0.40023 9 3PZ 0.00000 0.00000 0.00000 0.04601 0.00000 10 4XX 0.02226 0.01296 -0.25670 0.00000 -0.26376 11 4YY -0.11727 -0.10843 0.08178 0.00000 -0.01944 12 4ZZ -0.01584 -0.16529 0.05510 0.00000 0.30065 13 4XY 0.00689 0.03588 -0.19755 0.00000 -0.53681 14 4XZ 0.00000 0.00000 0.00000 -0.27000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.59536 0.00000 16 2 N 1S -0.02295 -0.03516 0.08668 0.00000 -0.04315 17 2S 0.63275 -0.85163 1.13401 0.00000 -0.51973 18 2PX -0.28172 0.21192 -0.03933 0.00000 -0.03430 19 2PY -0.41145 0.02820 0.14149 0.00000 -0.04499 20 2PZ 0.00000 0.00000 0.00000 0.03669 0.00000 21 3S -1.27275 1.63047 -3.95771 0.00000 1.72548 22 3PX 0.39243 -0.69921 0.24789 0.00000 -0.23569 23 3PY 0.77727 -0.56674 -1.40562 0.00000 0.43542 24 3PZ 0.00000 0.00000 0.00000 0.28938 0.00000 25 4XX 0.14210 -0.02177 -0.06002 0.00000 0.27120 26 4YY 0.09728 -0.24198 0.27291 0.00000 -0.08495 27 4ZZ 0.03603 -0.20864 0.34667 0.00000 -0.42013 28 4XY -0.04072 -0.03597 0.25158 0.00000 0.50738 29 4XZ 0.00000 0.00000 0.00000 0.30843 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.58453 0.00000 31 3 H 1S -0.40014 -0.17988 0.25685 -0.15224 -0.23255 32 2S 0.89290 -0.66756 0.15027 -0.07660 -0.13332 33 4 H 1S -0.40014 -0.17988 0.25685 0.15224 -0.23255 34 2S 0.89290 -0.66756 0.15027 0.07660 -0.13332 35 5 H 1S 0.39118 -0.31580 -0.35046 0.12305 0.17626 36 2S -0.82484 -0.71300 -0.57214 -0.00336 0.10931 37 6 H 1S 0.46586 -0.04124 -0.48120 0.00000 -0.06675 38 2S -0.74566 -0.98645 -0.34421 0.00000 0.09966 39 7 H 1S 0.39118 -0.31580 -0.35046 -0.12305 0.17626 40 2S -0.82484 -0.71300 -0.57214 0.00336 0.10931 31 32 33 34 35 V V V V V Eigenvalues -- 1.88201 2.03025 2.06600 2.17025 2.31572 1 1 C 1S 0.03362 0.01426 0.00000 0.02828 0.00000 2 2S 0.11316 -0.27461 0.00000 0.25332 0.00000 3 2PX 0.01347 -0.02740 0.00000 -0.09002 0.00000 4 2PY 0.19297 0.22040 0.00000 0.06517 0.00000 5 2PZ 0.00000 0.00000 0.06879 0.00000 0.09415 6 3S -1.28297 -0.04451 0.00000 -1.21389 0.00000 7 3PX 0.60810 -0.34793 0.00000 -0.43481 0.00000 8 3PY 0.24228 -0.31468 0.00000 0.53510 0.00000 9 3PZ 0.00000 0.00000 0.82736 0.00000 0.13809 10 4XX -0.53325 -0.13810 0.00000 0.70951 0.00000 11 4YY 0.17229 0.70151 0.00000 -0.21884 0.00000 12 4ZZ 0.34684 -0.63403 0.00000 -0.47343 0.00000 13 4XY -0.16941 0.14442 0.00000 -0.06759 0.00000 14 4XZ 0.00000 0.00000 0.78034 0.00000 0.68544 15 4YZ 0.00000 0.00000 -0.36392 0.00000 0.82881 16 2 N 1S -0.05285 0.03302 0.00000 -0.05393 0.00000 17 2S -0.75230 -0.28167 0.00000 -0.40301 0.00000 18 2PX 0.05164 -0.02854 0.00000 -0.07814 0.00000 19 2PY -0.17569 -0.31457 0.00000 0.03120 0.00000 20 2PZ 0.00000 0.00000 0.08835 0.00000 -0.01010 21 3S 2.15699 -0.10899 0.00000 1.68477 0.00000 22 3PX -0.69070 0.32772 0.00000 -0.09910 0.00000 23 3PY 0.45049 0.38905 0.00000 0.34657 0.00000 24 3PZ 0.00000 0.00000 -0.79335 0.00000 0.18211 25 4XX -0.77397 -0.11897 0.00000 -0.50727 0.00000 26 4YY 0.08989 0.51068 0.00000 -0.09020 0.00000 27 4ZZ 0.43946 -0.40669 0.00000 0.46516 0.00000 28 4XY -0.16773 0.17255 0.00000 0.58003 0.00000 29 4XZ 0.00000 0.00000 0.46828 0.00000 -0.18179 30 4YZ 0.00000 0.00000 -0.46626 0.00000 0.46406 31 3 H 1S -0.45477 0.24860 0.28195 -0.45824 -0.00661 32 2S -0.20754 0.00587 0.11672 -0.04887 -0.09356 33 4 H 1S -0.45477 0.24860 -0.28195 -0.45824 0.00661 34 2S -0.20754 0.00587 -0.11672 -0.04887 0.09356 35 5 H 1S 0.01393 0.31470 0.42122 0.27390 0.54219 36 2S -0.00257 0.00526 0.15992 0.10775 -0.15917 37 6 H 1S 0.44001 0.02127 0.00000 -0.41522 0.00000 38 2S 0.29087 -0.09794 0.00000 0.04070 0.00000 39 7 H 1S 0.01393 0.31470 -0.42122 0.27390 -0.54219 40 2S -0.00257 0.00526 -0.15992 0.10775 0.15917 36 37 38 39 40 V V V V V Eigenvalues -- 2.36299 2.44652 2.65630 3.75973 4.24301 1 1 C 1S 0.01055 0.00000 0.07219 -0.10077 -0.47765 2 2S 0.06480 0.00000 -0.18808 0.70945 2.83188 3 2PX 0.07200 0.00000 0.01443 0.01720 -0.01149 4 2PY 0.00163 0.00000 0.57127 -0.09646 0.09134 5 2PZ 0.00000 -0.06204 0.00000 0.00000 0.00000 6 3S -0.32926 0.00000 -1.70312 -0.57919 2.59177 7 3PX 0.03085 0.00000 -0.05960 -0.00944 0.03723 8 3PY 0.09408 0.00000 0.97202 0.41498 0.01937 9 3PZ 0.00000 0.10168 0.00000 0.00000 0.00000 10 4XX -0.33793 0.00000 0.50270 -0.44055 -1.81475 11 4YY -0.07971 0.00000 -0.90732 -0.14796 -2.01571 12 4ZZ 0.44237 0.00000 0.52800 -0.43686 -1.80826 13 4XY 0.90427 0.00000 0.00732 -0.02334 0.00904 14 4XZ 0.00000 -0.21894 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.08895 0.00000 0.00000 0.00000 16 2 N 1S -0.01341 0.00000 -0.07917 -0.47392 0.10390 17 2S -0.05642 0.00000 -0.23198 1.01646 -0.22115 18 2PX 0.00042 0.00000 -0.01342 0.08647 -0.01814 19 2PY 0.00830 0.00000 0.18960 -0.07493 0.14304 20 2PZ 0.00000 -0.05482 0.00000 0.00000 0.00000 21 3S 0.30372 0.00000 1.79251 3.57795 -1.17056 22 3PX 0.08052 0.00000 0.16091 -0.31867 0.08509 23 3PY 0.10294 0.00000 1.33101 0.29865 -0.11675 24 3PZ 0.00000 -0.66062 0.00000 0.00000 0.00000 25 4XX -0.00047 0.00000 -0.56837 -1.55500 0.29462 26 4YY -0.03719 0.00000 1.05284 -1.48930 0.65617 27 4ZZ 0.00542 0.00000 -0.72550 -1.51028 0.27283 28 4XY 0.65658 0.00000 -0.07473 0.01064 -0.00575 29 4XZ 0.00000 0.99337 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.66227 0.00000 0.00000 0.00000 31 3 H 1S -0.13301 0.78843 0.18593 0.10234 0.01033 32 2S 0.04126 -0.04939 0.06075 -0.57759 0.11079 33 4 H 1S -0.13301 -0.78843 0.18593 0.10234 0.01033 34 2S 0.04126 0.04939 0.06075 -0.57759 0.11079 35 5 H 1S -0.23533 -0.08177 -0.06411 0.10464 0.09438 36 2S 0.12685 0.04150 0.09131 -0.04940 -0.53733 37 6 H 1S 0.56060 0.00000 -0.02775 0.08952 0.10240 38 2S -0.18850 0.00000 0.01870 -0.06105 -0.51217 39 7 H 1S -0.23533 0.08177 -0.06411 0.10464 0.09438 40 2S 0.12685 -0.04150 0.09131 -0.04940 -0.53733 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04949 2 2S -0.05502 0.30633 3 2PX -0.00056 0.00430 0.41105 4 2PY -0.00958 0.01430 -0.00173 0.34875 5 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.41858 6 3S -0.16509 0.26436 -0.00638 0.03315 -0.00000 7 3PX 0.00527 -0.01065 0.17718 0.01648 -0.00000 8 3PY -0.01088 0.02044 0.01042 0.13461 -0.00000 9 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.19841 10 4XX -0.01810 -0.00118 -0.01321 0.01389 -0.00000 11 4YY -0.01638 -0.00439 -0.00336 -0.02129 -0.00000 12 4ZZ -0.01860 0.00012 0.01776 0.01207 0.00000 13 4XY 0.00003 0.00031 0.01757 -0.00241 -0.00000 14 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.02038 15 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.01444 16 2 N 1S 0.00759 -0.01163 0.00262 0.05262 -0.00000 17 2S -0.01457 0.02050 -0.00401 -0.11832 0.00000 18 2PX 0.00251 -0.00797 0.00829 0.00860 -0.00000 19 2PY -0.06952 0.14318 -0.01153 -0.33319 0.00000 20 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00111 21 3S 0.00894 -0.01567 -0.02728 -0.10693 0.00000 22 3PX 0.00611 -0.01513 -0.02531 0.02871 -0.00000 23 3PY -0.02936 0.06743 -0.00209 -0.18181 0.00000 24 3PZ 0.00000 -0.00000 0.00000 0.00000 -0.01344 25 4XX 0.00147 -0.00306 -0.00038 0.00539 -0.00000 26 4YY -0.00746 0.01250 0.00091 -0.00768 -0.00000 27 4ZZ 0.00190 -0.00453 0.00236 0.00556 -0.00000 28 4XY 0.00275 -0.00583 0.01071 0.01271 -0.00000 29 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00287 30 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.01246 31 3 H 1S 0.00942 -0.02165 0.00893 0.03822 -0.02044 32 2S 0.00717 -0.01335 0.01934 0.05675 -0.03850 33 4 H 1S 0.00942 -0.02165 0.00893 0.03822 0.02044 34 2S 0.00717 -0.01335 0.01934 0.05675 0.03850 35 5 H 1S -0.05423 0.10702 0.13439 0.07640 -0.21942 36 2S -0.01070 0.03298 0.11765 0.05285 -0.18577 37 6 H 1S -0.05299 0.10049 -0.24557 0.10094 -0.00000 38 2S -0.00569 0.01755 -0.23247 0.08994 -0.00000 39 7 H 1S -0.05423 0.10702 0.13439 0.07640 0.21942 40 2S -0.01070 0.03298 0.11765 0.05285 0.18577 6 7 8 9 10 6 3S 0.24244 7 3PX -0.01345 0.07913 8 3PY 0.02214 0.01070 0.05502 9 3PZ -0.00000 -0.00000 -0.00000 0.09409 10 4XX 0.00147 -0.00499 0.00480 -0.00000 0.00116 11 4YY -0.00514 -0.00174 -0.00785 -0.00000 -0.00061 12 4ZZ 0.00148 0.00798 0.00518 0.00000 0.00007 13 4XY -0.00124 0.00638 0.00030 -0.00000 -0.00072 14 4XZ -0.00000 -0.00000 -0.00000 0.00963 -0.00000 15 4YZ 0.00000 -0.00000 -0.00000 0.00669 -0.00000 16 2 N 1S 0.01041 -0.00414 0.01097 -0.00000 0.00280 17 2S -0.02615 0.00834 -0.02522 0.00000 -0.00621 18 2PX 0.02090 0.02619 -0.01716 0.00000 0.00184 19 2PY 0.12186 -0.03607 -0.12897 0.00000 -0.01258 20 2PZ -0.00000 0.00000 0.00000 0.00479 0.00000 21 3S -0.05583 0.00768 -0.02526 0.00000 -0.00480 22 3PX 0.00636 0.00962 -0.00397 0.00000 0.00316 23 3PY 0.05442 -0.02086 -0.06876 0.00000 -0.00717 24 3PZ -0.00000 0.00000 0.00000 -0.00425 0.00000 25 4XX -0.00316 -0.00131 0.00267 -0.00000 0.00017 26 4YY 0.01191 -0.00050 -0.00311 -0.00000 -0.00029 27 4ZZ -0.00492 0.00207 0.00260 -0.00000 0.00011 28 4XY -0.00606 0.00630 0.00559 -0.00000 0.00012 29 4XZ 0.00000 -0.00000 -0.00000 0.00104 -0.00000 30 4YZ -0.00000 -0.00000 0.00000 0.00584 -0.00000 31 3 H 1S -0.03852 0.00712 0.02663 -0.00753 0.00022 32 2S -0.01577 0.00896 0.02625 -0.01673 0.00127 33 4 H 1S -0.03852 0.00712 0.02663 0.00753 0.00022 34 2S -0.01577 0.00896 0.02625 0.01673 0.00127 35 5 H 1S 0.09430 0.05592 0.03900 -0.10377 -0.00158 36 2S 0.02663 0.04983 0.02677 -0.08758 -0.00194 37 6 H 1S 0.10198 -0.10237 0.03573 -0.00000 0.01175 38 2S 0.02853 -0.09031 0.02672 -0.00000 0.01114 39 7 H 1S 0.09430 0.05592 0.03900 0.10377 -0.00158 40 2S 0.02663 0.04983 0.02677 0.08758 -0.00194 11 12 13 14 15 11 4YY 0.00194 12 4ZZ -0.00083 0.00141 13 4XY -0.00029 0.00092 0.00205 14 4XZ 0.00000 -0.00000 -0.00000 0.00101 15 4YZ -0.00000 0.00000 -0.00000 0.00082 0.00109 16 2 N 1S -0.00879 0.00318 0.00251 -0.00000 0.00000 17 2S 0.01930 -0.00709 -0.00553 0.00000 -0.00000 18 2PX 0.00414 -0.00454 -0.02816 0.00000 0.00000 19 2PY 0.01379 -0.01059 0.00515 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00312 -0.01661 21 3S 0.02174 -0.00934 -0.01386 0.00000 -0.00000 22 3PX 0.00340 -0.00437 -0.02367 0.00000 -0.00000 23 3PY 0.00653 -0.00485 0.00696 -0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00000 -0.00224 -0.00875 25 4XX -0.00080 0.00052 0.00166 -0.00000 -0.00000 26 4YY 0.00019 -0.00024 -0.00031 -0.00000 -0.00000 27 4ZZ 0.00009 0.00020 -0.00015 -0.00000 0.00000 28 4XY -0.00029 0.00076 0.00001 -0.00000 -0.00000 29 4XZ -0.00000 -0.00000 -0.00000 0.00038 0.00135 30 4YZ -0.00000 0.00000 -0.00000 0.00066 0.00069 31 3 H 1S 0.00108 0.00207 0.00563 -0.00261 -0.00914 32 2S -0.00365 0.00354 0.00507 -0.00301 -0.00727 33 4 H 1S 0.00108 0.00207 0.00563 0.00261 0.00914 34 2S -0.00365 0.00354 0.00507 0.00301 0.00727 35 5 H 1S -0.00705 0.00890 0.00684 -0.01086 -0.00849 36 2S -0.00508 0.00744 0.00745 -0.00940 -0.00829 37 6 H 1S -0.00403 -0.00766 -0.01430 0.00000 -0.00000 38 2S -0.00160 -0.00834 -0.01713 0.00000 -0.00000 39 7 H 1S -0.00705 0.00890 0.00684 0.01086 0.00849 40 2S -0.00508 0.00744 0.00745 0.00940 0.00829 16 17 18 19 20 16 2 N 1S 2.06067 17 2S -0.12023 0.40095 18 2PX -0.03656 0.07945 0.64074 19 2PY 0.01556 -0.02693 -0.06343 0.46713 20 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.46910 21 3S -0.20916 0.45850 0.23572 -0.08812 0.00000 22 3PX -0.03871 0.08871 0.49885 -0.08911 0.00000 23 3PY 0.01875 -0.03876 -0.12190 0.26096 -0.00000 24 3PZ -0.00000 0.00000 0.00000 -0.00000 0.23356 25 4XX -0.00991 -0.01432 -0.03733 -0.00100 0.00000 26 4YY -0.01518 -0.00294 0.00982 0.01634 0.00000 27 4ZZ -0.02071 0.00891 0.00325 -0.01296 -0.00000 28 4XY -0.00469 0.00989 0.00644 -0.02232 0.00000 29 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.03530 30 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00743 31 3 H 1S -0.04596 0.09505 -0.14309 -0.09232 0.23765 32 2S 0.00587 -0.01599 -0.10509 -0.06268 0.16725 33 4 H 1S -0.04596 0.09505 -0.14309 -0.09232 -0.23765 34 2S 0.00587 -0.01599 -0.10509 -0.06268 -0.16725 35 5 H 1S 0.01145 -0.02688 -0.03236 -0.01957 0.02529 36 2S 0.01243 -0.02801 -0.05874 -0.03275 0.05243 37 6 H 1S -0.00064 -0.00219 0.06516 -0.04749 0.00000 38 2S -0.01219 0.02397 0.14069 -0.09499 0.00000 39 7 H 1S 0.01145 -0.02688 -0.03236 -0.01957 -0.02529 40 2S 0.01243 -0.02801 -0.05874 -0.03275 -0.05243 21 22 23 24 25 21 3S 0.56801 22 3PX 0.21855 0.39600 23 3PY -0.09387 -0.11771 0.15855 24 3PZ 0.00000 0.00000 -0.00000 0.11675 25 4XX -0.02324 -0.02929 0.00495 0.00000 0.00259 26 4YY -0.00278 0.00592 0.00730 0.00000 -0.00059 27 4ZZ 0.01227 0.00397 -0.00766 -0.00000 -0.00013 28 4XY 0.01376 0.00661 -0.01309 0.00000 -0.00036 29 4XZ -0.00000 -0.00000 0.00000 -0.01767 -0.00000 30 4YZ 0.00000 0.00000 -0.00000 -0.00412 -0.00000 31 3 H 1S 0.08068 -0.09597 -0.03395 0.11903 0.00681 32 2S -0.03682 -0.07733 -0.01936 0.08457 0.00697 33 4 H 1S 0.08068 -0.09597 -0.03395 -0.11903 0.00681 34 2S -0.03682 -0.07733 -0.01936 -0.08457 0.00697 35 5 H 1S -0.05327 -0.03435 -0.00821 0.01993 0.00203 36 2S -0.05188 -0.05271 -0.00917 0.03232 0.00408 37 6 H 1S 0.02154 0.07402 -0.04204 0.00000 -0.00366 38 2S 0.07719 0.13573 -0.07552 0.00000 -0.00764 39 7 H 1S -0.05327 -0.03435 -0.00821 -0.01993 0.00203 40 2S -0.05188 -0.05271 -0.00917 -0.03232 0.00408 26 27 28 29 30 26 4YY 0.00118 27 4ZZ -0.00038 0.00070 28 4XY -0.00074 0.00086 0.00151 29 4XZ -0.00000 0.00000 -0.00000 0.00268 30 4YZ -0.00000 0.00000 -0.00000 0.00065 0.00049 31 3 H 1S -0.00692 0.00463 0.00611 -0.01803 -0.00439 32 2S -0.00402 0.00141 0.00273 -0.01286 -0.00381 33 4 H 1S -0.00692 0.00463 0.00611 0.01803 0.00439 34 2S -0.00402 0.00141 0.00273 0.01286 0.00381 35 5 H 1S 0.00251 0.00010 0.00366 -0.00345 -0.00694 36 2S -0.00059 0.00068 0.00370 -0.00526 -0.00637 37 6 H 1S 0.00237 -0.00067 -0.00376 -0.00000 -0.00000 38 2S -0.00015 0.00154 -0.00056 -0.00000 -0.00000 39 7 H 1S 0.00251 0.00010 0.00366 0.00345 0.00694 40 2S -0.00059 0.00068 0.00370 0.00526 0.00637 31 32 33 34 35 31 3 H 1S 0.20854 32 2S 0.12588 0.09328 33 4 H 1S -0.03436 -0.04748 0.20854 34 2S -0.04748 -0.03321 0.12588 0.09328 35 5 H 1S 0.03360 0.04838 -0.01406 -0.01045 0.21413 36 2S 0.05477 0.05880 -0.01701 -0.01313 0.16383 37 6 H 1S -0.01358 -0.01168 -0.01358 -0.01168 -0.02841 38 2S -0.01715 -0.01964 -0.01715 -0.01964 -0.05889 39 7 H 1S -0.01406 -0.01045 0.03360 0.04838 -0.01877 40 2S -0.01701 -0.01313 0.05477 0.05880 -0.03677 36 37 38 39 40 36 2S 0.13908 37 6 H 1S -0.05226 0.21603 38 2S -0.06547 0.18654 0.19021 39 7 H 1S -0.03677 -0.02841 -0.05889 0.21413 40 2S -0.03775 -0.05226 -0.06547 0.16383 0.13908 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04949 2 2S -0.01205 0.30633 3 2PX 0.00000 0.00000 0.41105 4 2PY 0.00000 0.00000 0.00000 0.34875 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41858 6 3S -0.03042 0.21473 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10095 -0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00000 0.07669 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11305 10 4XX -0.00143 -0.00084 0.00000 0.00000 0.00000 11 4YY -0.00130 -0.00312 0.00000 0.00000 0.00000 12 4ZZ -0.00147 0.00008 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 N 1S 0.00000 -0.00009 0.00000 -0.00102 -0.00000 17 2S -0.00005 0.00212 -0.00000 0.02050 0.00000 18 2PX -0.00000 0.00000 0.00043 0.00000 0.00000 19 2PY -0.00066 0.02141 -0.00000 0.07408 0.00000 20 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00006 21 3S 0.00041 -0.00439 -0.00000 0.02704 0.00000 22 3PX -0.00000 0.00000 -0.00502 0.00000 0.00000 23 3PY -0.00326 0.03395 -0.00000 0.05062 0.00000 24 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00267 25 4XX 0.00000 -0.00019 0.00000 -0.00056 -0.00000 26 4YY -0.00021 0.00329 0.00000 0.00272 -0.00000 27 4ZZ 0.00000 -0.00029 0.00000 -0.00058 0.00000 28 4XY -0.00000 0.00000 0.00140 0.00000 0.00000 29 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 30 4YZ -0.00000 0.00000 0.00000 0.00000 0.00164 31 3 H 1S 0.00000 -0.00025 -0.00005 -0.00081 -0.00019 32 2S 0.00012 -0.00171 -0.00062 -0.00642 -0.00196 33 4 H 1S 0.00000 -0.00025 -0.00005 -0.00081 -0.00019 34 2S 0.00012 -0.00171 -0.00062 -0.00642 -0.00196 35 5 H 1S -0.00173 0.02892 0.02436 0.00914 0.06459 36 2S -0.00098 0.01562 0.01548 0.00459 0.03971 37 6 H 1S -0.00163 0.02659 0.07963 0.01582 0.00000 38 2S -0.00052 0.00824 0.05556 0.01039 0.00000 39 7 H 1S -0.00173 0.02892 0.02436 0.00914 0.06459 40 2S -0.00098 0.01562 0.01548 0.00459 0.03971 6 7 8 9 10 6 3S 0.24244 7 3PX 0.00000 0.07913 8 3PY 0.00000 -0.00000 0.05502 9 3PZ 0.00000 0.00000 0.00000 0.09409 10 4XX 0.00092 0.00000 0.00000 0.00000 0.00116 11 4YY -0.00324 0.00000 0.00000 0.00000 -0.00020 12 4ZZ 0.00093 0.00000 0.00000 0.00000 0.00002 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 N 1S 0.00043 -0.00000 -0.00101 -0.00000 0.00000 17 2S -0.00645 0.00000 0.01146 0.00000 -0.00020 18 2PX -0.00000 0.00385 -0.00000 -0.00000 0.00000 19 2PY 0.02039 -0.00000 0.02192 0.00000 -0.00068 20 2PZ 0.00000 -0.00000 0.00000 0.00070 -0.00000 21 3S -0.02691 0.00000 0.01542 0.00000 -0.00089 22 3PX -0.00000 0.00460 -0.00000 -0.00000 -0.00000 23 3PY 0.02963 -0.00000 0.01450 -0.00000 -0.00268 24 3PZ 0.00000 -0.00000 -0.00000 -0.00203 -0.00000 25 4XX -0.00068 -0.00000 -0.00108 -0.00000 0.00001 26 4YY 0.00374 -0.00000 0.00130 -0.00000 -0.00003 27 4ZZ -0.00107 0.00000 -0.00106 -0.00000 0.00000 28 4XY 0.00000 0.00094 0.00000 0.00000 0.00000 29 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00087 0.00000 31 3 H 1S -0.00339 -0.00040 -0.00528 -0.00067 0.00000 32 2S -0.00460 -0.00101 -0.01049 -0.00300 0.00011 33 4 H 1S -0.00339 -0.00040 -0.00528 -0.00067 0.00000 34 2S -0.00460 -0.00101 -0.01049 -0.00300 0.00011 35 5 H 1S 0.03535 0.01426 0.00656 0.04297 -0.00031 36 2S 0.01870 0.01441 0.00511 0.04112 -0.00071 37 6 H 1S 0.03786 0.04736 0.00799 0.00000 0.00449 38 2S 0.01991 0.04756 0.00680 0.00000 0.00459 39 7 H 1S 0.03535 0.01426 0.00656 0.04297 -0.00031 40 2S 0.01870 0.01441 0.00511 0.04112 -0.00071 11 12 13 14 15 11 4YY 0.00194 12 4ZZ -0.00028 0.00141 13 4XY 0.00000 -0.00000 0.00205 14 4XZ -0.00000 0.00000 0.00000 0.00101 15 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00109 16 2 N 1S -0.00018 0.00000 -0.00000 0.00000 -0.00000 17 2S 0.00413 -0.00023 0.00000 -0.00000 0.00000 18 2PX -0.00000 0.00000 0.00270 0.00000 0.00000 19 2PY 0.00402 -0.00057 -0.00000 -0.00000 -0.00000 20 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00159 21 3S 0.00678 -0.00173 0.00000 -0.00000 0.00000 22 3PX -0.00000 0.00000 0.00406 0.00000 -0.00000 23 3PY 0.00281 -0.00181 -0.00000 0.00000 -0.00000 24 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00150 25 4XX -0.00009 0.00001 0.00000 0.00000 0.00000 26 4YY 0.00008 -0.00003 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 28 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 29 4XZ 0.00000 0.00000 -0.00000 0.00002 0.00000 30 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00017 31 3 H 1S 0.00002 0.00001 0.00005 0.00001 0.00012 32 2S -0.00050 0.00033 0.00013 0.00003 0.00030 33 4 H 1S 0.00002 0.00001 0.00005 0.00001 0.00012 34 2S -0.00050 0.00033 0.00013 0.00003 0.00030 35 5 H 1S -0.00107 0.00297 0.00065 0.00252 0.00130 36 2S -0.00182 0.00299 0.00017 0.00053 0.00031 37 6 H 1S -0.00071 -0.00087 0.00322 0.00000 0.00000 38 2S -0.00058 -0.00289 0.00095 -0.00000 0.00000 39 7 H 1S -0.00107 0.00297 0.00065 0.00252 0.00130 40 2S -0.00182 0.00299 0.00017 0.00053 0.00031 16 17 18 19 20 16 2 N 1S 2.06067 17 2S -0.02672 0.40095 18 2PX 0.00000 0.00000 0.64074 19 2PY 0.00000 0.00000 0.00000 0.46713 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.46910 21 3S -0.03595 0.35557 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.25905 0.00000 -0.00000 23 3PY 0.00000 0.00000 0.00000 0.13551 0.00000 24 3PZ 0.00000 0.00000 -0.00000 0.00000 0.12128 25 4XX -0.00050 -0.00911 0.00000 0.00000 0.00000 26 4YY -0.00077 -0.00187 0.00000 0.00000 0.00000 27 4ZZ -0.00104 0.00567 0.00000 0.00000 0.00000 28 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00156 0.02450 0.02324 0.01004 0.06137 32 2S 0.00046 -0.00675 0.01027 0.00410 0.02599 33 4 H 1S -0.00156 0.02450 0.02324 0.01004 0.06137 34 2S 0.00046 -0.00675 0.01027 0.00410 0.02599 35 5 H 1S 0.00000 -0.00010 -0.00007 -0.00014 -0.00008 36 2S 0.00015 -0.00243 -0.00120 -0.00225 -0.00174 37 6 H 1S -0.00000 -0.00001 -0.00015 -0.00022 -0.00000 38 2S -0.00012 0.00174 -0.00440 -0.00581 -0.00000 39 7 H 1S 0.00000 -0.00010 -0.00007 -0.00014 -0.00008 40 2S 0.00015 -0.00243 -0.00120 -0.00225 -0.00174 21 22 23 24 25 21 3S 0.56801 22 3PX 0.00000 0.39600 23 3PY 0.00000 0.00000 0.15855 24 3PZ 0.00000 -0.00000 0.00000 0.11675 25 4XX -0.01558 0.00000 0.00000 0.00000 0.00259 26 4YY -0.00186 0.00000 0.00000 0.00000 -0.00020 27 4ZZ 0.00823 0.00000 0.00000 0.00000 -0.00004 28 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.03269 0.02663 0.00631 0.05251 0.00160 32 2S -0.02586 0.02086 0.00350 0.03627 0.00276 33 4 H 1S 0.03269 0.02663 0.00631 0.05251 0.00160 34 2S -0.02586 0.02086 0.00350 0.03627 0.00276 35 5 H 1S -0.00307 -0.00143 -0.00115 -0.00135 0.00001 36 2S -0.01214 -0.00503 -0.00294 -0.00501 0.00033 37 6 H 1S 0.00100 -0.00453 -0.00503 -0.00000 -0.00001 38 2S 0.01596 -0.02099 -0.02285 -0.00000 -0.00057 39 7 H 1S -0.00307 -0.00143 -0.00115 -0.00135 0.00001 40 2S -0.01214 -0.00503 -0.00294 -0.00501 0.00033 26 27 28 29 30 26 4YY 0.00118 27 4ZZ -0.00013 0.00070 28 4XY 0.00000 -0.00000 0.00151 29 4XZ 0.00000 -0.00000 0.00000 0.00268 30 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00049 31 3 H 1S -0.00128 0.00174 0.00066 0.00460 0.00075 32 2S -0.00155 0.00060 0.00006 0.00067 0.00013 33 4 H 1S -0.00128 0.00174 0.00066 0.00460 0.00075 34 2S -0.00155 0.00060 0.00006 0.00067 0.00013 35 5 H 1S 0.00004 0.00000 0.00003 0.00001 0.00008 36 2S -0.00007 0.00006 0.00009 0.00006 0.00026 37 6 H 1S 0.00002 -0.00000 0.00003 -0.00000 0.00000 38 2S -0.00002 0.00010 0.00002 0.00000 0.00000 39 7 H 1S 0.00004 0.00000 0.00003 0.00001 0.00008 40 2S -0.00007 0.00006 0.00009 0.00006 0.00026 31 32 33 34 35 31 3 H 1S 0.20854 32 2S 0.08287 0.09328 33 4 H 1S -0.00118 -0.00907 0.20854 34 2S -0.00907 -0.01553 0.08287 0.09328 35 5 H 1S 0.00000 0.00056 -0.00001 -0.00046 0.21413 36 2S 0.00063 0.00484 -0.00074 -0.00247 0.10785 37 6 H 1S -0.00001 -0.00044 -0.00001 -0.00044 -0.00053 38 2S -0.00064 -0.00336 -0.00064 -0.00336 -0.00884 39 7 H 1S -0.00001 -0.00046 0.00000 0.00056 -0.00037 40 2S -0.00074 -0.00247 0.00063 0.00484 -0.00564 36 37 38 39 40 36 2S 0.13908 37 6 H 1S -0.00784 0.21603 38 2S -0.02639 0.12280 0.19021 39 7 H 1S -0.00564 -0.00053 -0.00884 0.21413 40 2S -0.01542 -0.00784 -0.02639 0.10785 0.13908 Gross orbital populations: 1 1 1 C 1S 1.99174 2 2S 0.68094 3 2PX 0.72235 4 2PY 0.63746 5 2PZ 0.73495 6 3S 0.59434 7 3PX 0.33889 8 3PY 0.19975 9 3PZ 0.36751 10 4XX 0.00240 11 4YY 0.00336 12 4ZZ 0.00519 13 4XY 0.01496 14 4XZ 0.00721 15 4YZ 0.00807 16 2 N 1S 1.99182 17 2S 0.78793 18 2PX 0.96669 19 2PY 0.76001 20 2PZ 0.76380 21 3S 0.89434 22 3PX 0.71522 23 3PY 0.40136 24 3PZ 0.39968 25 4XX -0.01661 26 4YY 0.00152 27 4ZZ 0.01531 28 4XY 0.00557 29 4XZ 0.01339 30 4YZ 0.00526 31 3 H 1S 0.51334 32 2S 0.19247 33 4 H 1S 0.51334 34 2S 0.19247 35 5 H 1S 0.52993 36 2S 0.31722 37 6 H 1S 0.53205 38 2S 0.34761 39 7 H 1S 0.52993 40 2S 0.31722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919598 0.328577 -0.040108 -0.040108 0.385684 0.369774 2 N 0.328577 6.870165 0.315312 0.315312 -0.039112 -0.045832 3 H -0.040108 0.315312 0.467557 -0.034852 0.006030 -0.004451 4 H -0.040108 0.315312 -0.034852 0.467557 -0.003677 -0.004451 5 H 0.385684 -0.039112 0.006030 -0.003677 0.568905 -0.043605 6 H 0.369774 -0.045832 -0.004451 -0.004451 -0.043605 0.651829 7 H 0.385684 -0.039112 -0.003677 0.006030 -0.027071 -0.043605 7 1 C 0.385684 2 N -0.039112 3 H -0.003677 4 H 0.006030 5 H -0.027071 6 H -0.043605 7 H 0.568905 Mulliken charges: 1 1 C -0.309102 2 N -0.705309 3 H 0.294189 4 H 0.294189 5 H 0.152846 6 H 0.120341 7 H 0.152846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116930 2 N -0.116930 Electronic spatial extent (au): = 95.1304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4304 Y= 0.3436 Z= -0.0000 Tot= 1.4711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6764 YY= -14.0876 ZZ= -12.4942 XY= 2.2445 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9236 YY= -0.3349 ZZ= 1.2585 XY= 2.2445 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4352 YYY= -2.3257 ZZZ= 0.0000 XYY= -2.4226 XXY= 0.0091 XXZ= -0.0000 XZZ= -0.5386 YZZ= -1.8844 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5029 YYYY= -74.7486 ZZZZ= -22.8864 XXXY= -0.9364 XXXZ= 0.0000 YYYX= 1.4452 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -16.4504 XXZZ= -7.3621 YYZZ= -14.5001 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.1194 N-N= 4.189260840006D+01 E-N=-3.062774965645D+02 KE= 9.491693318418D+01 Symmetry A' KE= 9.027084356261D+01 Symmetry A" KE= 4.646089621572D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.308522 21.960050 2 O -10.198137 15.883541 3 O -0.868407 1.764753 4 O -0.654532 1.430832 5 O -0.483197 1.176297 6 O -0.433908 1.249304 7 O -0.395260 1.204052 8 O -0.363596 1.146748 9 O -0.228741 1.642890 10 V 0.084471 1.004996 11 V 0.140045 1.163444 12 V 0.153377 0.989631 13 V 0.176882 0.963462 14 V 0.183964 0.952734 15 V 0.239428 1.606501 16 V 0.547032 2.124695 17 V 0.564847 1.656591 18 V 0.589919 1.742528 19 V 0.736084 2.653118 20 V 0.744695 1.955366 21 V 0.798217 2.633201 22 V 0.860443 2.633967 23 V 0.913483 2.801251 24 V 0.923552 2.618700 25 V 0.926173 2.857347 26 V 0.967944 2.885257 27 V 1.061175 2.003300 28 V 1.386490 2.333252 29 V 1.523923 2.664136 30 V 1.554379 2.693030 31 V 1.882005 3.098077 32 V 2.030245 3.525675 33 V 2.066002 3.292464 34 V 2.170245 3.427832 35 V 2.315723 3.640016 36 V 2.362989 3.662222 37 V 2.446522 3.804878 38 V 2.656296 4.340983 39 V 3.759734 9.811475 40 V 4.243014 10.124643 Total kinetic energy from orbitals= 9.491693318418D+01 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CH5N Storage needed: 5044 in NPA, 6584 in NBO ( 104857285 available) GSVD: LWork= 1030 too small for GESVD, short by 200 words or 200 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99953 -10.08080 2 C 1 S Val( 2S) 1.09356 -0.25213 3 C 1 S Ryd( 3S) 0.00151 1.14144 4 C 1 S Ryd( 4S) 0.00002 4.18547 5 C 1 px Val( 2p) 1.22011 -0.07310 6 C 1 px Ryd( 3p) 0.00086 0.62335 7 C 1 py Val( 2p) 0.91059 -0.05450 8 C 1 py Ryd( 3p) 0.00214 0.53039 9 C 1 pz Val( 2p) 1.23880 -0.07866 10 C 1 pz Ryd( 3p) 0.00093 0.59792 11 C 1 dxy Ryd( 3d) 0.00166 1.99013 12 C 1 dxz Ryd( 3d) 0.00078 2.06804 13 C 1 dyz Ryd( 3d) 0.00084 1.94077 14 C 1 dx2y2 Ryd( 3d) 0.00109 2.15549 15 C 1 dz2 Ryd( 3d) 0.00087 2.05518 16 N 2 S Cor( 1S) 1.99971 -14.16218 17 N 2 S Val( 2S) 1.44315 -0.55012 18 N 2 S Ryd( 3S) 0.00038 1.34404 19 N 2 S Ryd( 4S) 0.00000 3.72026 20 N 2 px Val( 2p) 1.76622 -0.20053 21 N 2 px Ryd( 3p) 0.00512 0.81098 22 N 2 py Val( 2p) 1.30266 -0.16651 23 N 2 py Ryd( 3p) 0.00248 0.79779 24 N 2 pz Val( 2p) 1.36257 -0.16148 25 N 2 pz Ryd( 3p) 0.00158 0.85445 26 N 2 dxy Ryd( 3d) 0.00133 1.94900 27 N 2 dxz Ryd( 3d) 0.00198 2.22727 28 N 2 dyz Ryd( 3d) 0.00027 1.97160 29 N 2 dx2y2 Ryd( 3d) 0.00148 2.19629 30 N 2 dz2 Ryd( 3d) 0.00061 2.05021 31 H 3 S Val( 1S) 0.62913 0.13815 32 H 3 S Ryd( 2S) 0.00161 0.60666 33 H 4 S Val( 1S) 0.62913 0.13815 34 H 4 S Ryd( 2S) 0.00161 0.60666 35 H 5 S Val( 1S) 0.78054 0.08787 36 H 5 S Ryd( 2S) 0.00101 0.63530 37 H 6 S Val( 1S) 0.81069 0.07100 38 H 6 S Ryd( 2S) 0.00191 0.63799 39 H 7 S Val( 1S) 0.78054 0.08787 40 H 7 S Ryd( 2S) 0.00101 0.63530 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.47328 1.99953 4.46306 0.01069 6.47328 N 2 -0.88955 1.99971 5.87460 0.01524 7.88955 H 3 0.36927 0.00000 0.62913 0.00161 0.63073 H 4 0.36927 0.00000 0.62913 0.00161 0.63073 H 5 0.21845 0.00000 0.78054 0.00101 0.78155 H 6 0.18739 0.00000 0.81069 0.00191 0.81261 H 7 0.21845 0.00000 0.78054 0.00101 0.78155 ======================================================================= * Total * -0.00000 3.99924 13.96768 0.03308 18.00000 Natural Population -------------------------------------------------------- Core 3.99924 ( 99.9809% of 4) Valence 13.96768 ( 99.7691% of 14) Natural Minimal Basis 17.96692 ( 99.8162% of 18) Natural Rydberg Basis 0.03308 ( 0.1838% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.37)3d( 0.01) N 2 [core]2S( 1.44)2p( 4.43)3p( 0.01)3d( 0.01) H 3 1S( 0.63) H 4 1S( 0.63) H 5 1S( 0.78) H 6 1S( 0.81) H 7 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.92495 0.07505 2 6 0 1 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99924 ( 99.981% of 4) Valence Lewis 13.92572 ( 99.469% of 14) ================== ============================ Total Lewis 17.92495 ( 99.583% of 18) ----------------------------------------------------- Valence non-Lewis 0.06043 ( 0.336% of 18) Rydberg non-Lewis 0.01462 ( 0.081% of 18) ================== ============================ Total non-Lewis 0.07505 ( 0.417% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99866) BD ( 1) C 1 - N 2 ( 40.75%) 0.6384* C 1 s( 24.92%)p 3.01( 74.96%)d 0.00( 0.12%) 0.0002 0.4978 -0.0375 -0.0006 -0.0398 0.0078 -0.8638 -0.0418 0.0000 -0.0000 0.0026 0.0000 0.0000 -0.0300 -0.0165 ( 59.25%) 0.7697* N 2 s( 30.73%)p 2.25( 69.20%)d 0.00( 0.07%) 0.0001 0.5543 -0.0052 -0.0010 0.0114 0.0096 0.8316 0.0157 -0.0000 0.0000 -0.0153 -0.0000 0.0000 -0.0198 -0.0057 2. (1.99105) BD ( 1) C 1 - H 5 ( 61.12%) 0.7818* C 1 s( 24.75%)p 3.04( 75.18%)d 0.00( 0.07%) -0.0000 0.4974 0.0073 0.0000 0.4259 -0.0039 0.2662 0.0019 -0.7067 0.0118 0.0077 -0.0176 -0.0112 0.0043 0.0136 ( 38.88%) 0.6235* H 5 s(100.00%) 1.0000 0.0017 3. (1.99817) BD ( 1) C 1 - H 6 ( 60.21%) 0.7759* C 1 s( 25.71%)p 2.89( 74.22%)d 0.00( 0.07%) 0.0001 0.5069 0.0107 0.0002 -0.7966 0.0101 0.3278 0.0069 0.0000 -0.0000 -0.0185 0.0000 0.0000 0.0149 -0.0120 ( 39.79%) 0.6308* H 6 s(100.00%) 1.0000 0.0052 4. (1.99105) BD ( 1) C 1 - H 7 ( 61.12%) 0.7818* C 1 s( 24.75%)p 3.04( 75.18%)d 0.00( 0.07%) -0.0000 0.4974 0.0073 0.0000 0.4259 -0.0039 0.2662 0.0019 0.7067 -0.0118 0.0077 0.0176 0.0112 0.0043 0.0136 ( 38.88%) 0.6235* H 7 s(100.00%) 1.0000 0.0017 5. (1.99124) BD ( 1) N 2 - H 3 ( 68.64%) 0.8285* N 2 s( 23.67%)p 3.22( 76.23%)d 0.00( 0.10%) -0.0000 0.4866 -0.0027 0.0007 -0.4016 0.0036 -0.3179 -0.0256 0.7064 0.0181 0.0112 -0.0269 -0.0024 0.0106 0.0059 ( 31.36%) 0.5600* H 3 s(100.00%) 1.0000 -0.0027 6. (1.99124) BD ( 1) N 2 - H 4 ( 68.64%) 0.8285* N 2 s( 23.67%)p 3.22( 76.23%)d 0.00( 0.10%) -0.0000 0.4866 -0.0027 0.0007 -0.4016 0.0036 -0.3179 -0.0256 -0.7064 -0.0181 0.0112 0.0269 0.0024 0.0106 0.0059 ( 31.36%) 0.5600* H 4 s(100.00%) 1.0000 -0.0027 7. (1.99953) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 8. (1.99971) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 9. (1.96429) LP ( 1) N 2 s( 21.88%)p 3.57( 78.03%)d 0.00( 0.09%) 0.0001 0.4677 0.0074 -0.0003 0.8212 -0.0392 -0.3228 0.0122 0.0000 -0.0000 0.0168 0.0000 -0.0000 -0.0189 0.0156 10. (0.00153) RY*( 1) C 1 s( 5.84%)p 2.99( 17.43%)d13.15( 76.73%) -0.0000 0.0072 0.2206 -0.0984 0.0202 -0.1336 -0.0220 0.3944 0.0000 -0.0000 -0.8536 0.0000 0.0000 -0.1185 -0.1568 11. (0.00123) RY*( 2) C 1 s( 0.00%)p 1.00( 51.59%)d 0.94( 48.41%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0264 0.7177 0.0000 -0.1446 -0.6806 0.0000 0.0000 12. (0.00116) RY*( 3) C 1 s( 0.83%)p99.99( 85.03%)d17.05( 14.14%) 0.0000 -0.0129 0.0295 0.0852 0.0164 0.7126 0.0282 -0.5844 0.0000 -0.0000 -0.3574 0.0000 0.0000 -0.0629 -0.0986 13. (0.00011) RY*( 4) C 1 s( 23.40%)p 2.83( 66.21%)d 0.44( 10.39%) -0.0000 0.0094 0.4753 0.0893 0.0026 0.5846 -0.0454 0.5642 -0.0000 0.0000 0.2374 -0.0000 -0.0000 0.1922 0.1030 14. (0.00000) RY*( 5) C 1 s( 71.76%)p 0.38( 27.57%)d 0.01( 0.67%) 15. (0.00000) RY*( 6) C 1 s( 97.57%)p 0.02( 1.78%)d 0.01( 0.66%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 3.96%)d24.25( 96.04%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 44.54%)d 1.25( 55.46%) 18. (0.00000) RY*( 9) C 1 s( 0.46%)p 4.27( 1.97%)d99.99( 97.56%) 19. (0.00000) RY*(10) C 1 s( 0.01%)p29.32( 0.38%)d99.99( 99.61%) 20. (0.00227) RY*( 1) N 2 s( 5.44%)p16.00( 87.00%)d 1.39( 7.56%) 0.0000 -0.0042 0.2327 0.0136 -0.0358 -0.9273 0.0083 0.0935 0.0000 0.0000 -0.2718 -0.0000 -0.0000 -0.0039 -0.0417 21. (0.00090) RY*( 2) N 2 s( 0.00%)p 1.00( 67.90%)d 0.47( 32.10%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0122 0.8239 0.0000 0.1852 0.5354 -0.0000 -0.0000 22. (0.00011) RY*( 3) N 2 s( 0.68%)p99.99( 95.03%)d 6.31( 4.29%) -0.0000 -0.0128 0.0489 0.0652 0.0255 -0.1384 0.0343 -0.9640 0.0000 -0.0000 0.1719 -0.0000 -0.0000 0.0943 0.0668 23. (0.00011) RY*( 4) N 2 s( 86.77%)p 0.09( 7.67%)d 0.06( 5.56%) 0.0000 0.0064 0.9301 -0.0495 0.0051 0.2768 -0.0011 -0.0073 0.0000 0.0000 -0.1718 -0.0000 -0.0000 0.1227 0.1051 24. (0.00000) RY*( 5) N 2 s( 99.46%)p 0.01( 0.53%)d 0.00( 0.01%) 25. (0.00000) RY*( 6) N 2 s( 5.34%)p 1.50( 8.03%)d16.21( 86.62%) 26. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 4.95%)d19.19( 95.05%) 27. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 27.29%)d 2.66( 72.71%) 28. (0.00000) RY*( 9) N 2 s( 1.49%)p 0.71( 1.05%)d65.55( 97.46%) 29. (0.00000) RY*(10) N 2 s( 0.86%)p 0.99( 0.86%)d99.99( 98.28%) 30. (0.00161) RY*( 1) H 3 s(100.00%) 0.0027 1.0000 31. (0.00161) RY*( 1) H 4 s(100.00%) 0.0027 1.0000 32. (0.00101) RY*( 1) H 5 s(100.00%) -0.0017 1.0000 33. (0.00193) RY*( 1) H 6 s(100.00%) -0.0052 1.0000 34. (0.00101) RY*( 1) H 7 s(100.00%) -0.0017 1.0000 35. (0.00011) BD*( 1) C 1 - N 2 ( 59.25%) 0.7697* C 1 s( 24.92%)p 3.01( 74.96%)d 0.00( 0.12%) 0.0002 0.4978 -0.0375 -0.0006 -0.0398 0.0078 -0.8638 -0.0418 0.0000 -0.0000 0.0026 0.0000 0.0000 -0.0300 -0.0165 ( 40.75%) -0.6384* N 2 s( 30.73%)p 2.25( 69.20%)d 0.00( 0.07%) 0.0001 0.5543 -0.0052 -0.0010 0.0114 0.0096 0.8316 0.0157 -0.0000 0.0000 -0.0153 -0.0000 0.0000 -0.0198 -0.0057 36. (0.01045) BD*( 1) C 1 - H 5 ( 38.88%) 0.6235* C 1 s( 24.75%)p 3.04( 75.18%)d 0.00( 0.07%) 0.0000 -0.4974 -0.0073 -0.0000 -0.4259 0.0039 -0.2662 -0.0019 0.7067 -0.0118 -0.0077 0.0176 0.0112 -0.0043 -0.0136 ( 61.12%) -0.7818* H 5 s(100.00%) -1.0000 -0.0017 37. (0.02577) BD*( 1) C 1 - H 6 ( 39.79%) 0.6308* C 1 s( 25.71%)p 2.89( 74.22%)d 0.00( 0.07%) -0.0001 -0.5069 -0.0107 -0.0002 0.7966 -0.0101 -0.3278 -0.0069 -0.0000 0.0000 0.0185 -0.0000 -0.0000 -0.0149 0.0120 ( 60.21%) -0.7759* H 6 s(100.00%) -1.0000 -0.0052 38. (0.01045) BD*( 1) C 1 - H 7 ( 38.88%) 0.6235* C 1 s( 24.75%)p 3.04( 75.18%)d 0.00( 0.07%) 0.0000 -0.4974 -0.0073 -0.0000 -0.4259 0.0039 -0.2662 -0.0019 -0.7067 0.0118 -0.0077 -0.0176 -0.0112 -0.0043 -0.0136 ( 61.12%) -0.7818* H 7 s(100.00%) -1.0000 -0.0017 39. (0.00683) BD*( 1) N 2 - H 3 ( 31.36%) 0.5600* N 2 s( 23.67%)p 3.22( 76.23%)d 0.00( 0.10%) 0.0000 -0.4866 0.0027 -0.0007 0.4016 -0.0036 0.3179 0.0256 -0.7064 -0.0181 -0.0112 0.0269 0.0024 -0.0106 -0.0059 ( 68.64%) -0.8285* H 3 s(100.00%) -1.0000 0.0027 40. (0.00683) BD*( 1) N 2 - H 4 ( 31.36%) 0.5600* N 2 s( 23.67%)p 3.22( 76.23%)d 0.00( 0.10%) 0.0000 -0.4866 0.0027 -0.0007 0.4016 -0.0036 0.3179 0.0256 0.7064 0.0181 -0.0112 -0.0269 -0.0024 -0.0106 -0.0059 ( 68.64%) -0.8285* H 4 s(100.00%) -1.0000 0.0027 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - N 2 90.0 270.0 90.0 268.0 2.0 90.0 88.6 1.4 3. BD ( 1) C 1 - H 6 90.0 154.2 90.0 156.9 2.7 -- -- -- 5. BD ( 1) N 2 - H 3 37.1 213.8 36.0 220.8 4.3 -- -- -- 6. BD ( 1) N 2 - H 4 142.9 213.8 144.0 220.8 4.3 -- -- -- 9. LP ( 1) N 2 -- -- 90.0 338.3 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) C 1 - H 5 / 39. BD*( 1) N 2 - H 3 3.02 0.97 0.048 3. BD ( 1) C 1 - H 6 / 20. RY*( 1) N 2 0.89 1.36 0.031 4. BD ( 1) C 1 - H 7 / 40. BD*( 1) N 2 - H 4 3.02 0.97 0.048 5. BD ( 1) N 2 - H 3 / 11. RY*( 2) C 1 0.60 1.91 0.030 5. BD ( 1) N 2 - H 3 / 12. RY*( 3) C 1 0.69 1.45 0.028 5. BD ( 1) N 2 - H 3 / 36. BD*( 1) C 1 - H 5 2.62 1.06 0.047 6. BD ( 1) N 2 - H 4 / 11. RY*( 2) C 1 0.60 1.91 0.030 6. BD ( 1) N 2 - H 4 / 12. RY*( 3) C 1 0.69 1.45 0.028 6. BD ( 1) N 2 - H 4 / 38. BD*( 1) C 1 - H 7 2.62 1.06 0.047 7. CR ( 1) C 1 / 22. RY*( 3) N 2 0.68 10.94 0.077 8. CR ( 1) N 2 / 12. RY*( 3) C 1 0.55 15.01 0.081 8. CR ( 1) N 2 / 13. RY*( 4) C 1 0.95 14.97 0.106 9. LP ( 1) N 2 / 10. RY*( 1) C 1 1.29 2.05 0.046 9. LP ( 1) N 2 / 36. BD*( 1) C 1 - H 5 1.00 0.76 0.025 9. LP ( 1) N 2 / 37. BD*( 1) C 1 - H 6 8.11 0.74 0.069 9. LP ( 1) N 2 / 38. BD*( 1) C 1 - H 7 1.00 0.76 0.025 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH5N) 1. BD ( 1) C 1 - N 2 1.99866 -0.69056 2. BD ( 1) C 1 - H 5 1.99105 -0.49329 39(v) 3. BD ( 1) C 1 - H 6 1.99817 -0.49681 20(v) 4. BD ( 1) C 1 - H 7 1.99105 -0.49329 40(v) 5. BD ( 1) N 2 - H 3 1.99124 -0.59514 36(v),12(v),11(v) 6. BD ( 1) N 2 - H 4 1.99124 -0.59514 38(v),12(v),11(v) 7. CR ( 1) C 1 1.99953 -10.08062 22(v) 8. CR ( 1) N 2 1.99971 -14.16203 13(v),12(v) 9. LP ( 1) N 2 1.96429 -0.29482 37(v),10(v),36(v),38(v) 10. RY*( 1) C 1 0.00153 1.75639 11. RY*( 2) C 1 0.00123 1.31931 12. RY*( 3) C 1 0.00116 0.85008 13. RY*( 4) C 1 0.00011 0.81095 14. RY*( 5) C 1 0.00000 1.02517 15. RY*( 6) C 1 0.00000 4.11168 16. RY*( 7) C 1 0.00000 1.96931 17. RY*( 8) C 1 0.00000 1.31457 18. RY*( 9) C 1 0.00000 2.14432 19. RY*( 10) C 1 0.00000 1.95999 20. RY*( 1) N 2 0.00227 0.86427 21. RY*( 2) N 2 0.00090 1.32855 22. RY*( 3) N 2 0.00011 0.85464 23. RY*( 4) N 2 0.00011 1.37775 24. RY*( 5) N 2 0.00000 3.68603 25. RY*( 6) N 2 0.00000 1.86149 26. RY*( 7) N 2 0.00000 2.10329 27. RY*( 8) N 2 0.00000 1.61662 28. RY*( 9) N 2 0.00000 2.21714 29. RY*( 10) N 2 0.00000 2.00393 30. RY*( 1) H 3 0.00161 0.60492 31. RY*( 1) H 4 0.00161 0.60492 32. RY*( 1) H 5 0.00101 0.63429 33. RY*( 1) H 6 0.00193 0.63505 34. RY*( 1) H 7 0.00101 0.63429 35. BD*( 1) C 1 - N 2 0.00011 0.36917 36. BD*( 1) C 1 - H 5 0.01045 0.46155 37. BD*( 1) C 1 - H 6 0.02577 0.44429 38. BD*( 1) C 1 - H 7 0.01045 0.46155 39. BD*( 1) N 2 - H 3 0.00683 0.47559 40. BD*( 1) N 2 - H 4 0.00683 0.47559 ------------------------------- Total Lewis 17.92495 ( 99.5831%) Valence non-Lewis 0.06043 ( 0.3357%) Rydberg non-Lewis 0.01462 ( 0.0812%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C1H5N1\CESCHWARZ\16-Jun-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ CH5N\\0,1\C\N,1,1.465139\H,2,1.018701089,1,109.6202479\H,2,1.018701089 ,1,109.6202479,3,115.6726145,0\H,1,1.095557914,2,109.0908042,3,-179.45 59588,0\H,1,1.104503949,2,115.79352,3,-57.83630724,0\H,1,1.095557914,2 ,109.0908042,3,63.78334431,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=- 95.8532055\RMSD=6.562e-09\Dipole=0.299591,0.4764117,-0.1351681\Quadrup ole=0.4759333,-0.2269393,-0.248994,-0.7311248,0.8883355,1.4126372\PG=C S [SG(C1H1N1),X(H4)]\\@ The archive entry for this job was punched. OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:20:27 2020.