Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286473/Gau-14904.inp" -scrdir="/scratch/webmo-13362/286473/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14905. 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 24-Aug-2018 ****************************************** ------------------------------------------------------------------ #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; --- HCN --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 1 B2 2 A1 Variables: B1 1.15706 B2 1.07046 A1 180. 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 1.157057 3 1 0 0.000000 0.000000 -1.070457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.157057 0.000000 3 H 1.070457 2.227514 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502067 2 7 0 0.000000 0.000000 0.654990 3 1 0 0.000000 0.000000 -1.572524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.1990247 44.1990247 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 **** There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8376282265 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+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= 32 RedAO= T EigKep= 6.00D-03 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1023928. 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) = -93.4226170498 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36053 -10.24681 -0.91977 -0.60876 -0.38047 Alpha occ. eigenvalues -- -0.35915 -0.35915 Alpha virt. eigenvalues -- 0.02047 0.02047 0.08098 0.27770 0.51960 Alpha virt. eigenvalues -- 0.51960 0.63617 0.68983 0.77120 0.77120 Alpha virt. eigenvalues -- 0.81033 1.09220 1.43884 1.50627 1.50627 Alpha virt. eigenvalues -- 1.52880 1.52880 1.94931 1.94932 2.55168 Alpha virt. eigenvalues -- 2.55168 2.59936 2.97312 3.84774 4.09208 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.36053 -10.24681 -0.91977 -0.60876 -0.38047 1 1 C 1S 0.00007 0.99246 -0.15264 0.12718 0.06939 2 2S 0.00013 0.04931 0.28859 -0.26391 -0.15284 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00078 0.00005 0.20924 0.35039 -0.24150 6 3S -0.00166 -0.00459 0.09272 -0.26504 -0.10427 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00158 0.00457 -0.09090 0.09473 0.02086 10 4XX 0.00008 -0.01056 -0.01919 0.00924 0.00354 11 4YY 0.00008 -0.01056 -0.01919 0.00924 0.00354 12 4ZZ -0.00141 -0.00867 0.01768 -0.02286 0.02229 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 0.99280 -0.00061 -0.18410 -0.06968 -0.11684 17 2S 0.03456 -0.00001 0.36937 0.15437 0.24730 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00220 0.00019 -0.20203 -0.01622 0.51020 21 3S 0.00553 -0.00423 0.39887 0.15536 0.45811 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00079 0.00209 -0.07478 0.00755 0.26652 25 4XX -0.00829 0.00001 -0.01729 -0.00521 0.00367 26 4YY -0.00829 0.00001 -0.01729 -0.00521 0.00367 27 4ZZ -0.00702 0.00006 0.00938 0.00112 -0.04728 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 0.00027 -0.00072 0.03153 -0.30319 0.08401 32 2S -0.00068 0.00389 -0.04958 -0.16088 0.13903 6 7 8 9 10 O O V V V Eigenvalues -- -0.35915 -0.35915 0.02047 0.02047 0.08098 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.11985 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16301 3 2PX 0.00000 0.41535 0.00000 0.43943 0.00000 4 2PY 0.41535 0.00000 0.43943 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27313 6 3S 0.00000 0.00000 0.00000 0.00000 -1.61577 7 3PX 0.00000 0.23811 0.00000 0.66350 0.00000 8 3PY 0.23811 0.00000 0.66350 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.75494 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00232 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00232 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02449 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02174 0.00000 -0.04284 0.00000 15 4YZ 0.02174 0.00000 -0.04284 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03122 17 2S 0.00000 0.00000 0.00000 0.00000 0.13045 18 2PX 0.00000 0.45865 0.00000 -0.46881 0.00000 19 2PY 0.45865 0.00000 -0.46881 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18423 21 3S 0.00000 0.00000 0.00000 0.00000 -0.08197 22 3PX 0.00000 0.25196 0.00000 -0.59648 0.00000 23 3PY 0.25196 0.00000 -0.59648 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12960 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00501 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00501 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01767 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03411 0.00000 -0.00487 0.00000 30 4YZ -0.03411 0.00000 -0.00487 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.18380 32 2S 0.00000 0.00000 0.00000 0.00000 1.95076 11 12 13 14 15 V V V V V Eigenvalues -- 0.27770 0.51960 0.51960 0.63617 0.68983 1 1 C 1S 0.01772 0.00000 0.00000 0.03951 0.04879 2 2S 0.25527 0.00000 0.00000 0.61965 -0.29721 3 2PX 0.00000 0.00000 -0.99879 0.00000 0.00000 4 2PY 0.00000 -0.99879 0.00000 0.00000 0.00000 5 2PZ -0.15266 0.00000 0.00000 0.18215 -0.76288 6 3S -2.80081 0.00000 0.00000 0.99559 -0.37583 7 3PX 0.00000 0.00000 1.11853 0.00000 0.00000 8 3PY 0.00000 1.11853 0.00000 0.00000 0.00000 9 3PZ -3.65438 0.00000 0.00000 1.44252 2.37491 10 4XX 0.00242 0.00000 0.00000 -0.01721 -0.05771 11 4YY 0.00242 0.00000 0.00000 -0.01721 -0.05771 12 4ZZ 0.05162 0.00000 0.00000 0.20989 0.15166 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02699 0.00000 0.00000 15 4YZ 0.00000 -0.02699 0.00000 0.00000 0.00000 16 2 N 1S -0.12338 0.00000 0.00000 0.05751 -0.03259 17 2S 0.11504 0.00000 0.00000 -0.26070 -0.17538 18 2PX 0.00000 0.00000 -0.15534 0.00000 0.00000 19 2PY 0.00000 -0.15534 0.00000 0.00000 0.00000 20 2PZ -0.08911 0.00000 0.00000 -0.56168 -0.13730 21 3S 4.21792 0.00000 0.00000 -1.60076 -0.78699 22 3PX 0.00000 0.00000 0.01073 0.00000 0.00000 23 3PY 0.00000 0.01073 0.00000 0.00000 0.00000 24 3PZ -1.75522 0.00000 0.00000 1.87535 -0.31900 25 4XX -0.05630 0.00000 0.00000 -0.05033 0.02022 26 4YY -0.05630 0.00000 0.00000 -0.05033 0.02022 27 4ZZ 0.01897 0.00000 0.00000 -0.11344 -0.21963 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.07990 0.00000 0.00000 30 4YZ 0.00000 0.07990 0.00000 0.00000 0.00000 31 3 H 1S 0.31601 0.00000 0.00000 0.41368 0.48851 32 2S -2.17916 0.00000 0.00000 0.30433 1.13654 16 17 18 19 20 V V V V V Eigenvalues -- 0.77120 0.77120 0.81033 1.09220 1.43884 1 1 C 1S 0.00000 0.00000 -0.04247 -0.03125 -0.03445 2 2S 0.00000 0.00000 1.49677 0.06072 -0.10812 3 2PX 0.00000 0.27098 0.00000 0.00000 0.00000 4 2PY 0.27098 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.37404 0.73135 0.16396 6 3S 0.00000 0.00000 -2.33248 0.56231 -4.92908 7 3PX 0.00000 -0.74091 0.00000 0.00000 0.00000 8 3PY -0.74091 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 2.24774 1.00575 -5.67924 10 4XX 0.00000 0.00000 0.13813 0.03631 0.15910 11 4YY 0.00000 0.00000 0.13813 0.03631 0.15910 12 4ZZ 0.00000 0.00000 -0.01576 -0.08691 -0.29802 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.07249 0.00000 0.00000 0.00000 15 4YZ -0.07249 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.03370 0.05373 -0.09236 17 2S 0.00000 0.00000 0.02549 -0.28129 -1.89822 18 2PX 0.00000 -0.95234 0.00000 0.00000 0.00000 19 2PY -0.95234 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.32151 0.69530 0.02263 21 3S 0.00000 0.00000 -1.14153 -1.07815 9.21925 22 3PX 0.00000 1.35392 0.00000 0.00000 0.00000 23 3PY 1.35392 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07795 -0.00014 -3.14077 25 4XX 0.00000 0.00000 -0.00038 -0.06375 -0.17749 26 4YY 0.00000 0.00000 -0.00038 -0.06375 -0.17749 27 4ZZ 0.00000 0.00000 0.10558 0.17922 -0.28002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01093 0.00000 0.00000 0.00000 30 4YZ 0.01093 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 -0.30001 1.08889 -0.27678 32 2S 0.00000 0.00000 2.45082 -0.17649 -2.05685 21 22 23 24 25 V V V V V Eigenvalues -- 1.50627 1.50627 1.52880 1.52880 1.94931 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.22872 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.22872 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12489 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12489 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.61741 0.00000 0.00000 0.00000 -0.62092 11 4YY -0.61741 0.00000 0.00000 0.00000 0.62092 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.71292 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.66287 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.66287 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 -0.23765 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.23765 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.01440 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.01440 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.52290 0.00000 0.00000 0.00000 0.70236 26 4YY -0.52290 0.00000 0.00000 0.00000 -0.70236 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.60379 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.54222 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.54222 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.94932 2.55168 2.55168 2.59936 2.97312 1 1 C 1S 0.00000 0.00000 0.00000 -0.16652 0.01867 2 2S 0.00000 0.00000 0.00000 -0.30502 -1.52012 3 2PX 0.00000 0.32605 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.32605 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.51174 -1.22460 6 3S 0.00000 0.00000 0.00000 -1.77433 -1.69320 7 3PX 0.00000 0.31594 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.31594 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -1.97797 -0.96631 10 4XX 0.00000 0.00000 0.00000 -0.62025 0.75847 11 4YY 0.00000 0.00000 0.00000 -0.62025 0.75847 12 4ZZ 0.00000 0.00000 0.00000 0.45269 -1.09505 13 4XY -0.71698 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.01432 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 1.01432 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 -0.07081 -0.02332 17 2S 0.00000 0.00000 0.00000 -1.12948 0.25560 18 2PX 0.00000 -0.15837 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.15837 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.25713 -0.97007 21 3S 0.00000 0.00000 0.00000 4.00132 2.40167 22 3PX 0.00000 -0.43815 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.43815 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -1.95840 -1.28175 25 4XX 0.00000 0.00000 0.00000 -0.47914 -0.51417 26 4YY 0.00000 0.00000 0.00000 -0.47914 -0.51417 27 4ZZ 0.00000 0.00000 0.00000 0.82466 1.33490 28 4XY 0.81102 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.08528 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 1.08528 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 -0.60437 0.42798 32 2S 0.00000 0.00000 0.00000 -0.55862 -0.35111 31 32 V V Eigenvalues -- 3.84774 4.09208 1 1 C 1S -0.02743 -0.44946 2 2S 0.24162 2.91703 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.32760 -0.36571 6 3S -3.24931 0.91553 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ -3.30031 -0.43065 10 4XX -0.11840 -1.56955 11 4YY -0.11840 -1.56955 12 4ZZ 0.07381 -2.43602 13 4XY 0.00000 0.00000 14 4XZ 0.00000 0.00000 15 4YZ 0.00000 0.00000 16 2 N 1S -0.53733 0.04748 17 2S 0.62118 0.33372 18 2PX 0.00000 0.00000 19 2PY 0.00000 0.00000 20 2PZ 0.31025 -0.57131 21 3S 7.07777 0.09589 22 3PX 0.00000 0.00000 23 3PY 0.00000 0.00000 24 3PZ -2.08233 -0.19593 25 4XX -1.66966 0.04003 26 4YY -1.66966 0.04003 27 4ZZ -1.58328 0.39743 28 4XY 0.00000 0.00000 29 4XZ 0.00000 0.00000 30 4YZ 0.00000 0.00000 31 3 H 1S -0.19210 0.40998 32 2S -1.13661 -0.65294 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05853 2 2S -0.07855 0.35744 3 2PX 0.00000 0.00000 0.34504 4 2PY 0.00000 0.00000 0.00000 0.34504 5 2PZ -0.00817 0.00965 0.00000 0.00000 0.44975 6 3S -0.11930 0.22483 0.00000 0.00000 -0.09656 7 3PX 0.00000 0.00000 0.19780 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19780 0.00000 9 3PZ 0.06382 -0.10839 0.00000 0.00000 0.01827 10 4XX -0.01226 -0.01808 0.00000 0.00000 -0.00327 11 4YY -0.01226 -0.01808 0.00000 0.00000 -0.00327 12 4ZZ -0.02534 0.01460 0.00000 0.00000 -0.01939 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01806 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01806 0.00000 16 2 N 1S 0.02120 -0.03356 0.00000 0.00000 -0.07098 17 2S -0.03920 0.05613 0.00000 0.00000 0.14325 18 2PX 0.00000 0.00000 0.38101 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.38101 0.00000 20 2PZ 0.12872 -0.26398 0.00000 0.00000 -0.34233 21 3S -0.02708 0.00777 0.00000 0.00000 0.05452 22 3PX 0.00000 0.00000 0.20930 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.20930 0.00000 24 3PZ 0.06588 -0.12841 0.00000 0.00000 -0.15472 25 4XX 0.00448 -0.00835 0.00000 0.00000 -0.01265 26 4YY 0.00448 -0.00835 0.00000 0.00000 -0.01265 27 4ZZ -0.00902 0.01928 0.00000 0.00000 0.02756 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02833 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02833 0.00000 31 3 H 1S -0.07651 0.15247 0.00000 0.00000 -0.23985 32 2S 0.00124 0.01419 0.00000 0.00000 -0.20064 6 7 8 9 10 6 3S 0.17948 7 3PX 0.00000 0.11339 8 3PY 0.00000 0.00000 0.11339 9 3PZ -0.07146 0.00000 0.00000 0.03539 10 4XX -0.00910 0.00000 0.00000 0.00529 0.00116 11 4YY -0.00910 0.00000 0.00000 0.00529 0.00116 12 4ZZ 0.01083 0.00000 0.00000 -0.00669 -0.00076 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01035 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01035 0.00000 0.00000 16 2 N 1S 0.02388 0.00000 0.00000 0.01226 0.00513 17 2S -0.06502 0.00000 0.00000 -0.02769 -0.00957 18 2PX 0.00000 0.21842 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21842 0.00000 0.00000 20 2PZ -0.13526 0.00000 0.00000 0.05495 0.01106 21 3S -0.10390 0.00000 0.00000 -0.02402 -0.00911 22 3PX 0.00000 0.11999 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.11999 0.00000 0.00000 24 3PZ -0.07347 0.00000 0.00000 0.02617 0.00485 25 4XX -0.00118 0.00000 0.00000 0.00233 0.00059 26 4YY -0.00118 0.00000 0.00000 0.00233 0.00059 27 4ZZ 0.01103 0.00000 0.00000 -0.00344 -0.00068 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01624 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01624 0.00000 0.00000 31 3 H 1S 0.14904 0.00000 0.00000 -0.05968 -0.00620 32 2S 0.04706 0.00000 0.00000 -0.01563 -0.00017 11 12 13 14 15 11 4YY 0.00116 12 4ZZ -0.00076 0.00282 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00095 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 16 2 N 1S 0.00513 -0.01131 0.00000 0.00000 0.00000 17 2S -0.00957 0.01693 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01994 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01994 20 2PZ 0.01106 0.01635 0.00000 0.00000 0.00000 21 3S -0.00911 0.02748 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.01096 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.01096 24 3PZ 0.00485 0.00886 0.00000 0.00000 0.00000 25 4XX 0.00059 -0.00019 0.00000 0.00000 0.00000 26 4YY 0.00059 -0.00019 0.00000 0.00000 0.00000 27 4ZZ -0.00068 -0.00181 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 -0.00148 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00148 31 3 H 1S -0.00620 0.01874 0.00000 0.00000 0.00000 32 2S -0.00017 0.01174 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 N 1S 2.07611 17 2S -0.14667 0.44522 18 2PX 0.00000 0.00000 0.42072 19 2PY 0.00000 0.00000 0.00000 0.42072 20 2PZ -0.04695 0.09794 0.00000 0.00000 0.60277 21 3S -0.26459 0.56959 0.00000 0.00000 0.30123 22 3PX 0.00000 0.00000 0.23112 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.23112 0.00000 24 3PZ -0.03736 0.07885 0.00000 0.00000 0.30193 25 4XX -0.01023 -0.01314 0.00000 0.00000 0.01093 26 4YY -0.01023 -0.01314 0.00000 0.00000 0.01093 27 4ZZ -0.00651 -0.01659 0.00000 0.00000 -0.05204 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03129 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03129 0.00000 31 3 H 1S 0.01155 -0.02874 0.00000 0.00000 0.08283 32 2S 0.00683 -0.01758 0.00000 0.00000 0.16712 21 22 23 24 25 21 3S 0.78631 22 3PX 0.00000 0.12697 23 3PY 0.00000 0.00000 0.12697 24 3PZ 0.18685 0.00000 0.00000 0.15337 25 4XX -0.01214 0.00000 0.00000 0.00447 0.00082 26 4YY -0.01214 0.00000 0.00000 0.00447 0.00082 27 4ZZ -0.03557 0.00000 0.00000 -0.02658 -0.00057 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01719 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01719 0.00000 0.00000 31 3 H 1S 0.00793 0.00000 0.00000 0.03548 0.00268 32 2S 0.03780 0.00000 0.00000 0.07911 0.00442 26 27 28 29 30 26 4YY 0.00082 27 4ZZ -0.00057 0.00475 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00233 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00233 31 3 H 1S 0.00268 -0.00804 0.00000 0.00000 0.00000 32 2S 0.00442 -0.01443 0.00000 0.00000 0.00000 31 32 31 3 H 1S 0.19995 32 2S 0.11778 0.09537 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05853 2 2S -0.01721 0.35744 3 2PX 0.00000 0.00000 0.34504 4 2PY 0.00000 0.00000 0.00000 0.34504 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44975 6 3S -0.02198 0.18262 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11270 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11270 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01041 10 4XX -0.00097 -0.01284 0.00000 0.00000 0.00000 11 4YY -0.00097 -0.01284 0.00000 0.00000 0.00000 12 4ZZ -0.00200 0.01037 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 -0.00113 0.00000 0.00000 -0.00469 17 2S -0.00092 0.01390 0.00000 0.00000 0.05049 18 2PX 0.00000 0.00000 0.05467 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05467 0.00000 20 2PZ -0.00643 0.07761 0.00000 0.00000 0.11882 21 3S -0.00222 0.00335 0.00000 0.00000 0.01713 22 3PX 0.00000 0.00000 0.06530 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06530 0.00000 24 3PZ -0.01038 0.07828 0.00000 0.00000 0.02430 25 4XX 0.00002 -0.00133 0.00000 0.00000 -0.00272 26 4YY 0.00002 -0.00133 0.00000 0.00000 -0.00272 27 4ZZ -0.00111 0.00863 0.00000 0.00000 0.01280 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00818 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00818 0.00000 31 3 H 1S -0.00273 0.04363 0.00000 0.00000 0.09157 32 2S 0.00012 0.00688 0.00000 0.00000 0.05338 6 7 8 9 10 6 3S 0.17948 7 3PX 0.00000 0.11339 8 3PY 0.00000 0.00000 0.11339 9 3PZ 0.00000 0.00000 0.00000 0.03539 10 4XX -0.00573 0.00000 0.00000 0.00000 0.00116 11 4YY -0.00573 0.00000 0.00000 0.00000 0.00039 12 4ZZ 0.00682 0.00000 0.00000 0.00000 -0.00025 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 0.00159 0.00000 0.00000 0.00143 0.00001 17 2S -0.02378 0.00000 0.00000 -0.01473 -0.00097 18 2PX 0.00000 0.04822 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04822 0.00000 0.00000 20 2PZ 0.02682 0.00000 0.00000 -0.00419 -0.00150 21 3S -0.06566 0.00000 0.00000 -0.01518 -0.00274 22 3PX 0.00000 0.07533 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07533 0.00000 0.00000 24 3PZ 0.04143 0.00000 0.00000 0.00167 -0.00232 25 4XX -0.00038 0.00000 0.00000 0.00112 0.00009 26 4YY -0.00038 0.00000 0.00000 0.00112 0.00003 27 4ZZ 0.00457 0.00000 0.00000 -0.00142 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00285 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00285 0.00000 0.00000 31 3 H 1S 0.05736 0.00000 0.00000 0.03081 -0.00077 32 2S 0.03357 0.00000 0.00000 0.00905 -0.00006 11 12 13 14 15 11 4YY 0.00116 12 4ZZ -0.00025 0.00282 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00095 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 16 2 N 1S 0.00001 -0.00109 0.00000 0.00000 0.00000 17 2S -0.00097 0.00728 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00501 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00501 20 2PZ -0.00150 -0.00709 0.00000 0.00000 0.00000 21 3S -0.00274 0.01177 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00241 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00241 24 3PZ -0.00232 -0.00379 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00004 0.00000 0.00000 0.00000 26 4YY 0.00009 -0.00004 0.00000 0.00000 0.00000 27 4ZZ -0.00016 -0.00089 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 0.00062 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 31 3 H 1S -0.00077 0.00883 0.00000 0.00000 0.00000 32 2S -0.00006 0.00514 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 N 1S 2.07611 17 2S -0.03259 0.44522 18 2PX 0.00000 0.00000 0.42072 19 2PY 0.00000 0.00000 0.00000 0.42072 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.60277 21 3S -0.04547 0.44172 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12002 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12002 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15679 25 4XX -0.00052 -0.00836 0.00000 0.00000 0.00000 26 4YY -0.00052 -0.00836 0.00000 0.00000 0.00000 27 4ZZ -0.00033 -0.01055 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 0.00000 -0.00005 0.00000 0.00000 -0.00034 32 2S 0.00006 -0.00117 0.00000 0.00000 -0.01070 21 22 23 24 25 21 3S 0.78631 22 3PX 0.00000 0.12697 23 3PY 0.00000 0.00000 0.12697 24 3PZ 0.00000 0.00000 0.00000 0.15337 25 4XX -0.00814 0.00000 0.00000 0.00000 0.00082 26 4YY -0.00814 0.00000 0.00000 0.00000 0.00027 27 4ZZ -0.02384 0.00000 0.00000 0.00000 -0.00019 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 0.00033 0.00000 0.00000 -0.00436 0.00000 32 2S 0.00735 0.00000 0.00000 -0.02578 0.00025 26 27 28 29 30 26 4YY 0.00082 27 4ZZ -0.00019 0.00475 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00233 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00233 31 3 H 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 32 2S 0.00025 -0.00163 0.00000 0.00000 0.00000 31 32 31 3 H 1S 0.19995 32 2S 0.07754 0.09537 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.73605 3 2PX 0.58588 4 2PY 0.58588 5 2PZ 0.81850 6 3S 0.41062 7 3PX 0.35249 8 3PY 0.35249 9 3PZ 0.05548 10 4XX -0.02665 11 4YY -0.02665 12 4ZZ 0.03756 13 4XY 0.00000 14 4XZ 0.00899 15 4YZ 0.00899 16 2 N 1S 1.99288 17 2S 0.85616 18 2PX 0.64864 19 2PY 0.64864 20 2PZ 0.95105 21 3S 1.09383 22 3PX 0.39003 23 3PY 0.39003 24 3PZ 0.40687 25 4XX -0.01907 26 4YY -0.01907 27 4ZZ -0.00981 28 4XY 0.00000 29 4XZ 0.01397 30 4YZ 0.01397 31 3 H 1S 0.50091 32 2S 0.24957 Condensed to atoms (all electrons): 1 2 3 1 C 4.714922 0.840515 0.335947 2 N 0.840515 6.553477 -0.035858 3 H 0.335947 -0.035858 0.450393 Mulliken charges: 1 1 C 0.108616 2 N -0.358134 3 H 0.249518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358134 2 N -0.358134 Electronic spatial extent (au): = 48.9966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.9047 Tot= 2.9047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3955 YY= -11.3955 ZZ= -9.5446 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6170 YY= -0.6170 ZZ= 1.2340 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8631 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1443 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1443 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3085 YYYY= -10.3085 ZZZZ= -35.0131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4362 XXZZ= -8.6441 YYZZ= -8.6441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.383762822649D+01 E-N=-2.652488991617D+02 KE= 9.252810038610D+01 Symmetry A1 KE= 8.688175740756D+01 Symmetry A2 KE= 1.100672506162D-50 Symmetry B1 KE= 2.823171489269D+00 Symmetry B2 KE= 2.823171489269D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.360528 21.963337 2 O -10.246808 15.872928 3 O -0.919769 2.296898 4 O -0.608755 1.300421 5 O -0.380473 2.007295 6 O -0.359155 1.411586 7 O -0.359155 1.411586 8 V 0.020468 1.598779 9 V 0.020468 1.598779 10 V 0.080977 1.153330 11 V 0.277700 1.193763 12 V 0.519604 1.974906 13 V 0.519604 1.974906 14 V 0.636171 1.865066 15 V 0.689828 1.969158 16 V 0.771197 2.695972 17 V 0.771197 2.695972 18 V 0.810335 2.393921 19 V 1.092197 3.727986 20 V 1.438836 2.511065 21 V 1.506268 2.605424 22 V 1.506268 2.605424 23 V 1.528803 2.874605 24 V 1.528803 2.874605 25 V 1.949315 3.062846 26 V 1.949315 3.062846 27 V 2.551679 3.862358 28 V 2.551679 3.862358 29 V 2.599356 4.299686 30 V 2.973122 5.869756 31 V 3.847741 10.068025 32 V 4.092075 9.857658 Total kinetic energy from orbitals= 9.252810038610D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286473/Gau-14905.EIn" output file "/scratch/webmo-13362/286473/Gau-14905.EOu" message file "/scratch/webmo-13362/286473/Gau-14905.EMs" fchk file "/scratch/webmo-13362/286473/Gau-14905.EFC" mat. el file "/scratch/webmo-13362/286473/Gau-14905.EUF" Writing Wrt12E file "/scratch/webmo-13362/286473/Gau-14905.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 528 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 1996-2017 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: HCN NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.24677 2 C 1 s Val( 2s) 0.98876 -0.17005 3 C 1 s Ryd( 3s) 0.00798 0.90125 4 C 1 s Ryd( 4s) 0.00011 3.59702 5 C 1 px Val( 2p) 0.91570 -0.12809 6 C 1 px Ryd( 3p) 0.00031 0.51994 7 C 1 py Val( 2p) 0.91570 -0.12809 8 C 1 py Ryd( 3p) 0.00031 0.51994 9 C 1 pz Val( 2p) 1.07864 0.08628 10 C 1 pz Ryd( 3p) 0.01203 0.71476 11 C 1 dxy Ryd( 3d) 0.00000 1.71015 12 C 1 dxz Ryd( 3d) 0.00119 2.08803 13 C 1 dyz Ryd( 3d) 0.00119 2.08803 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.71015 15 C 1 dz2 Ryd( 3d) 0.00173 2.76470 16 N 2 s Cor( 1s) 2.00000 -14.36039 17 N 2 s Val( 2s) 1.61224 -0.40174 18 N 2 s Ryd( 3s) 0.00746 1.60150 19 N 2 s Ryd( 4s) 0.00000 3.79551 20 N 2 px Val( 2p) 1.07890 -0.16393 21 N 2 px Ryd( 3p) 0.00009 0.75006 22 N 2 py Val( 2p) 1.07890 -0.16393 23 N 2 py Ryd( 3p) 0.00009 0.75006 24 N 2 pz Val( 2p) 1.51642 -0.15315 25 N 2 pz Ryd( 3p) 0.00229 0.76980 26 N 2 dxy Ryd( 3d) 0.00000 1.74544 27 N 2 dxz Ryd( 3d) 0.00380 1.96658 28 N 2 dyz Ryd( 3d) 0.00380 1.96658 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.74544 30 N 2 dz2 Ryd( 3d) 0.00561 2.58113 31 H 3 s Val( 1s) 0.76639 0.03663 32 H 3 s Ryd( 2s) 0.00035 0.50553 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.07634 2.00000 3.89880 0.02486 5.92366 N 2 -0.30960 2.00000 5.28647 0.02314 7.30960 H 3 0.23326 0.00000 0.76639 0.00035 0.76674 ==================================================================== * Total * 0.00000 3.99999 9.95165 0.04836 14.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9999% of 4) Valence 9.95165 ( 99.5165% of 10) Natural Minimal Basis 13.95164 ( 99.6546% of 14) Natural Rydberg Basis 0.04836 ( 0.3454% of 14) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.99)2p( 2.91)3s( 0.01)3p( 0.01) N 2 [core]2s( 1.61)2p( 3.67)3s( 0.01)3d( 0.01) H 3 1s( 0.77) 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 13.97396 0.02604 2 4 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 9.97397 ( 99.740% of 10) ================== ============================= Total Lewis 13.97396 ( 99.814% of 14) ----------------------------------------------------- Valence non-Lewis 0.01227 ( 0.088% of 14) Rydberg non-Lewis 0.01377 ( 0.098% of 14) ================== ============================= Total non-Lewis 0.02604 ( 0.186% of 14) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 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. (2.00000) CR ( 1) N 2 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 3. (1.97931) LP ( 1) N 2 s( 55.40%)p 0.80( 44.53%)d 0.00( 0.07%) 0.0000 0.7437 0.0304 -0.0003 0.0000 0.0000 0.0000 0.0000 0.6668 -0.0265 0.0000 0.0000 0.0000 0.0000 -0.0255 4. (2.00000) BD ( 1) C 1- N 2 ( 45.86%) 0.6772* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0361 0.0000 0.0000 0.0000 ( 54.14%) 0.7358* N 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0592 0.0000 0.0000 0.0000 5. (2.00000) BD ( 2) C 1- N 2 ( 45.86%) 0.6772* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0185 0.0000 0.0000 0.0000 0.0000 0.0361 0.0000 0.0000 ( 54.14%) 0.7358* N 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0093 0.0000 0.0000 0.0000 0.0000 -0.0592 0.0000 0.0000 6. (1.99852) BD ( 3) C 1- N 2 ( 41.87%) 0.6471* C 1 s( 48.04%)p 1.08( 51.87%)d 0.00( 0.08%) 0.0000 0.6905 -0.0596 0.0054 0.0000 0.0000 0.0000 0.0000 0.7169 0.0694 0.0000 0.0000 0.0000 0.0000 0.0291 ( 58.13%) 0.7624* N 2 s( 44.87%)p 1.22( 54.76%)d 0.01( 0.37%) 0.0000 0.6671 -0.0600 0.0005 0.0000 0.0000 0.0000 0.0000 -0.7398 -0.0187 0.0000 0.0000 0.0000 0.0000 0.0609 7. (1.99614) BD ( 1) C 1- H 3 ( 61.94%) 0.7870* C 1 s( 52.01%)p 0.92( 47.90%)d 0.00( 0.09%) 0.0000 0.7200 0.0402 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.6921 0.0069 0.0000 0.0000 0.0000 0.0000 0.0299 ( 38.06%) 0.6169* H 3 s(100.00%) 1.0000 0.0022 ---------------- non-Lewis ---------------------------------------------------- 8. (0.00000) BD*( 1) C 1- N 2 ( 54.14%) 0.7358* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) ( 45.86%) -0.6772* N 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 9. (0.00000) BD*( 2) C 1- N 2 ( 54.14%) 0.7358* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) ( 45.86%) -0.6772* N 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 10. (0.00149) BD*( 3) C 1- N 2 ( 58.13%) 0.7624* C 1 s( 48.04%)p 1.08( 51.87%)d 0.00( 0.08%) 0.0000 0.6905 -0.0596 0.0054 0.0000 0.0000 0.0000 0.0000 0.7169 0.0694 0.0000 0.0000 0.0000 0.0000 0.0291 ( 41.87%) -0.6471* N 2 s( 44.87%)p 1.22( 54.76%)d 0.01( 0.37%) 0.0000 0.6671 -0.0600 0.0005 0.0000 0.0000 0.0000 0.0000 -0.7398 -0.0187 0.0000 0.0000 0.0000 0.0000 0.0609 11. (0.01078) BD*( 1) C 1- H 3 ( 38.06%) 0.6169* C 1 s( 52.01%)p 0.92( 47.90%)d 0.00( 0.09%) 0.0000 -0.7200 -0.0402 0.0030 0.0000 0.0000 0.0000 0.0000 0.6921 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0299 ( 61.94%) -0.7870* H 3 s(100.00%) -1.0000 -0.0022 12. (0.01102) RY ( 1) C 1 s( 27.92%)p 2.58( 71.93%)d 0.01( 0.14%) 0.0000 0.0498 0.5200 0.0793 0.0000 0.0000 0.0000 0.0000 0.0749 -0.8448 0.0000 0.0000 0.0000 0.0000 0.0380 13. (0.00000) RY ( 2) C 1 s( 7.14%)p 0.01( 0.05%)d13.01( 92.81%) 14. (0.00000) RY ( 3) C 1 s( 92.85%)p 0.03( 3.22%)d 0.04( 3.93%) 15. (0.00000) RY ( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY ( 6) C 1 s( 72.04%)p 0.35( 25.01%)d 0.04( 2.94%) 18. (0.00000) RY ( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 20. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 21. (0.00000) RY (10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00239) RY ( 1) N 2 s( 73.82%)p 0.31( 23.25%)d 0.04( 2.93%) 0.0000 0.0342 0.8580 0.0301 0.0000 0.0000 0.0000 0.0000 -0.0649 0.4778 0.0000 0.0000 0.0000 0.0000 -0.1713 23. (0.00000) RY ( 2) N 2 s( 25.52%)p 2.05( 52.37%)d 0.87( 22.11%) 24. (0.00000) RY ( 3) N 2 s( 94.76%)p 0.03( 2.93%)d 0.02( 2.31%) 25. (0.00000) RY ( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY ( 5) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 27. (0.00000) RY ( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY ( 7) N 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 29. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 30. (0.00000) RY ( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY (10) N 2 s( 5.63%)p 3.93( 22.16%)d12.82( 72.21%) 32. (0.00036) RY ( 1) H 3 s(100.00%) -0.0022 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 =============================================================================== 3. LP ( 1) N 2 -- -- 0.0 0.0 -- -- -- -- 4. BD ( 1) C 1- N 2 0.0 0.0 88.8 180.0 88.8 91.1 180.0 88.9 5. BD ( 2) C 1- N 2 0.0 0.0 88.8 90.0 88.8 91.1 90.0 88.9 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 3. LP ( 1) N 2 11. BD*( 1) C 1- H 3 6.37 0.85 0.066 3. LP ( 1) N 2 12. RY ( 1) C 1 9.77 1.24 0.098 3. LP ( 1) N 2 14. RY ( 3) C 1 0.96 3.94 0.055 3. LP ( 1) N 2 32. RY ( 1) H 3 0.69 0.93 0.023 6. BD ( 3) C 1- N 2 11. BD*( 1) C 1- H 3 1.80 1.29 0.043 7. BD ( 1) C 1- H 3 10. BD*( 3) C 1- N 2 0.89 1.52 0.033 7. BD ( 1) C 1- H 3 22. RY ( 1) N 2 2.54 2.06 0.065 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CHN) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.24677 2. CR ( 1) N 2 2.00000 -14.36039 3. LP ( 1) N 2 1.97931 -0.42119 12(v),11(v),14(v),32(r) 4. BD ( 1) C 1- N 2 2.00000 -0.35915 5. BD ( 2) C 1- N 2 2.00000 -0.35915 6. BD ( 3) C 1- N 2 1.99852 -0.86260 11(g) 7. BD ( 1) C 1- H 3 1.99614 -0.60948 22(v),10(g) ------ non-Lewis ---------------------------------- 8. BD*( 1) C 1- N 2 0.00000 0.07122 9. BD*( 2) C 1- N 2 0.00000 0.07122 10. BD*( 3) C 1- N 2 0.00149 0.90985 11. BD*( 1) C 1- H 3 0.01078 0.42782 12. RY ( 1) C 1 0.01102 0.82128 13. RY ( 2) C 1 0.00000 2.83804 14. RY ( 3) C 1 0.00000 3.51498 15. RY ( 4) C 1 0.00000 0.52317 16. RY ( 5) C 1 0.00000 0.52317 17. RY ( 6) C 1 0.00000 0.77620 18. RY ( 7) C 1 0.00000 1.71015 19. RY ( 8) C 1 0.00000 2.08286 20. RY ( 9) C 1 0.00000 2.08286 21. RY (10) C 1 0.00000 1.71015 22. RY ( 1) N 2 0.00239 1.44901 23. RY ( 2) N 2 0.00000 1.38673 24. RY ( 3) N 2 0.00000 3.58608 25. RY ( 4) N 2 0.00000 0.74877 26. RY ( 5) N 2 0.00000 0.74877 27. RY ( 6) N 2 0.00000 1.74544 28. RY ( 7) N 2 0.00000 1.96572 29. RY ( 8) N 2 0.00000 1.96572 30. RY ( 9) N 2 0.00000 1.74544 31. RY (10) N 2 0.00000 2.30808 32. RY ( 1) H 3 0.00036 0.50437 ------------------------------- Total Lewis 13.97396 ( 99.8140%) Valence non-Lewis 0.01227 ( 0.0876%) Rydberg non-Lewis 0.01377 ( 0.0983%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 END BOND T 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 656373 words of 99984847 available 2 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 4 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.02604, f(w)=0.46776 converged after 8 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.02604 0.00465 0.46776 0.65158 0.65158 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. C 0 3 1 2. N 3 1 0 3. H 1 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 99.21 2 0.79 C 1- N 2, ( C 1- H 3), ( N 2), H 3 3 0.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. C t 0.0000 3.0079 0.9921 c --- 2.6719 0.7552 i --- 0.3360 0.2369 2. N t 3.0079 0.9921 0.0000 c 2.6719 --- 0.0000 i 0.3360 --- 0.0000 3. H t 0.9921 0.0000 0.0079 c 0.7552 0.0000 --- i 0.2369 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.4271 0.5729 2. N 3.0079 2.6719 0.3360 3. H 0.9921 0.7552 0.2369 $NRTSTR STR ! Wgt = 99.21% LONE 2 1 END BOND T 1 2 S 1 3 END END $END Maximum scratch memory used by NBO was 947752 words (7.23 MB) Maximum scratch memory used by G09NBO was 13489 words (0.10 MB) Read Unf file /scratch/webmo-13362/286473/Gau-14905.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title HCN NAtoms= 3 NBasis= 32 NBsUse= 32 ICharg= 0 Multip= 1 NE= 14 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= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -93.4226170498 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1H1N1\ZDANOVSKAIA\24-Aug-2018 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\HCN\\0,1\C\N,1,1.157057\H,1,1.070457,2,180.\\Version=EM64L-G09RevD.0 1\State=1-SG\HF=-93.422617\RMSD=5.042e-09\Dipole=0.,0.,-1.1427999\Quad rupole=-0.4587226,-0.4587226,0.9174451,0.,0.,0.\PG=C*V [C*(H1C1N1)]\\@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 1.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:03:49 2018.