Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385449/Gau-73768.inp" -scrdir="/scratch/webmo-1704971/385449/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 73769. 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 7-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; -------------------- CHN hydrogen cyanide -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 1 B2 2 A1 Variables: B1 1.14623 B2 1.06739 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 1.146226 3 1 0 0.000000 0.000000 -1.067386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.146226 0.000000 3 H 1.067386 2.213612 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 -0.496871 2 7 0 0.000000 0.000000 0.649355 3 1 0 0.000000 0.000000 -1.564257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.9474600 44.9474600 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0381130621 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= 60 RedAO= T EigKep= 5.79D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -93.4562595723 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0038 ********************************************************************** 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) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.34267 -10.23016 -0.93602 -0.61722 -0.39405 Alpha occ. eigenvalues -- -0.37473 -0.37473 Alpha virt. eigenvalues -- -0.00917 -0.00917 0.00827 0.02688 0.06868 Alpha virt. eigenvalues -- 0.06868 0.10902 0.17253 0.17870 0.17870 Alpha virt. eigenvalues -- 0.23444 0.36006 0.51188 0.51188 0.56361 Alpha virt. eigenvalues -- 0.61542 0.61542 0.72174 0.74923 0.76535 Alpha virt. eigenvalues -- 0.76535 0.84057 0.84057 0.90650 1.14706 Alpha virt. eigenvalues -- 1.15778 1.15778 1.48276 1.48276 1.64458 Alpha virt. eigenvalues -- 2.00570 2.07432 2.07432 2.56107 2.62814 Alpha virt. eigenvalues -- 2.74142 2.74142 3.18083 3.18083 3.20809 Alpha virt. eigenvalues -- 3.20809 3.31060 3.75335 3.95218 3.95218 Alpha virt. eigenvalues -- 4.56691 4.76732 4.76732 5.05163 5.05163 Alpha virt. eigenvalues -- 5.64259 24.14313 35.67665 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.34267 -10.23016 -0.93602 -0.61722 -0.39405 1 1 C 1S -0.00003 0.56267 -0.08381 -0.07108 0.03794 2 2S 0.00046 0.46293 -0.12827 -0.11197 0.06156 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 0.00022 -0.00081 0.11217 -0.16617 -0.12369 6 3S 0.00024 0.02413 0.32741 0.30425 -0.18766 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 -0.00122 0.00696 0.11336 -0.20159 -0.15418 10 4S -0.00170 0.02800 0.12810 0.24775 -0.16215 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00650 0.01826 0.01318 -0.08575 -0.08732 14 5S -0.00277 0.00098 0.02431 0.00674 -0.01681 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00072 0.00307 0.00837 -0.01266 -0.00543 18 6D 0 -0.00088 0.00242 0.02052 0.00745 -0.00813 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00407 0.00881 0.01680 0.00145 0.00013 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.55728 -0.00034 -0.10119 0.03783 -0.06367 29 2S 0.46583 0.00010 -0.15874 0.06068 -0.10234 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00121 -0.00111 -0.10437 0.00980 0.24198 33 3S 0.01734 -0.00174 0.43488 -0.17522 0.29547 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.00250 0.00633 -0.13116 0.01098 0.32482 37 4S -0.01202 -0.03793 0.23491 -0.13708 0.47892 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00364 0.01655 -0.03484 -0.00245 0.18835 41 5S 0.00435 -0.00850 -0.04212 -0.00290 0.11996 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ -0.00118 0.00036 0.00928 0.00822 0.01286 45 6D 0 0.00078 -0.00036 0.01390 -0.00424 -0.01510 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00045 -0.00438 0.00819 -0.00001 -0.00988 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.00005 -0.00047 0.01872 0.19039 0.04928 56 2S 0.00572 -0.00792 0.00397 0.26729 0.08409 57 3S 0.00211 0.00936 0.00020 0.02787 0.02969 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00089 -0.00296 -0.00136 0.03443 0.00890 6 7 8 9 10 O O V V V Eigenvalues -- -0.37473 -0.37473 -0.00917 -0.00917 0.00827 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03550 2 2S 0.00000 0.00000 0.00000 0.00000 0.05987 3 2PX 0.00000 0.19269 0.00000 0.16002 0.00000 4 2PY 0.19269 0.00000 0.16002 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.07853 6 3S 0.00000 0.00000 0.00000 0.00000 -0.18993 7 3PX 0.00000 0.27942 0.00000 0.23681 0.00000 8 3PY 0.27942 0.00000 0.23681 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10686 10 4S 0.00000 0.00000 0.00000 0.00000 -0.72314 11 4PX 0.00000 0.19746 0.00000 0.46003 0.00000 12 4PY 0.19746 0.00000 0.46003 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.11947 14 5S 0.00000 0.00000 0.00000 0.00000 1.42118 15 5PX 0.00000 0.02604 0.00000 0.73161 0.00000 16 5PY 0.02604 0.00000 0.73161 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -0.83553 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00291 19 6D+1 0.00000 0.01773 0.00000 -0.01804 0.00000 20 6D-1 0.01773 0.00000 -0.01804 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 -0.07583 24 7D+1 0.00000 0.00952 0.00000 -0.09665 0.00000 25 7D-1 0.00952 0.00000 -0.09665 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00162 29 2S 0.00000 0.00000 0.00000 0.00000 -0.00311 30 2PX 0.00000 0.20986 0.00000 -0.19467 0.00000 31 2PY 0.20986 0.00000 -0.19467 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03123 33 3S 0.00000 0.00000 0.00000 0.00000 0.01855 34 3PX 0.00000 0.31322 0.00000 -0.28534 0.00000 35 3PY 0.31322 0.00000 -0.28534 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05279 37 4S 0.00000 0.00000 0.00000 0.00000 0.20937 38 4PX 0.00000 0.23507 0.00000 -0.32217 0.00000 39 4PY 0.23507 0.00000 -0.32217 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 -0.15487 41 5S 0.00000 0.00000 0.00000 0.00000 -0.29124 42 5PX 0.00000 0.00670 0.00000 -0.58501 0.00000 43 5PY 0.00670 0.00000 -0.58501 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.41249 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00175 46 6D+1 0.00000 -0.01480 0.00000 -0.00328 0.00000 47 6D-1 -0.01480 0.00000 -0.00328 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00397 51 7D+1 0.00000 -0.03590 0.00000 -0.02101 0.00000 52 7D-1 -0.03590 0.00000 -0.02101 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00828 56 2S 0.00000 0.00000 0.00000 0.00000 0.21674 57 3S 0.00000 0.00000 0.00000 0.00000 -0.12446 58 4PX 0.00000 0.01539 0.00000 0.02867 0.00000 59 4PY 0.01539 0.00000 0.02867 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01429 11 12 13 14 15 V V V V V Eigenvalues -- 0.02688 0.06868 0.06868 0.10902 0.17253 1 1 C 1S -0.01476 0.00000 0.00000 -0.01831 -0.04495 2 2S -0.02451 0.00000 0.00000 -0.02908 -0.07260 3 2PX 0.00000 0.00000 -0.15433 0.00000 0.00000 4 2PY 0.00000 -0.15433 0.00000 0.00000 0.00000 5 2PZ -0.03424 0.00000 0.00000 -0.07652 -0.04640 6 3S 0.04043 0.00000 0.00000 0.09531 0.10090 7 3PX 0.00000 0.00000 -0.20806 0.00000 0.00000 8 3PY 0.00000 -0.20806 0.00000 0.00000 0.00000 9 3PZ -0.02020 0.00000 0.00000 -0.09398 -0.09868 10 4S 1.22429 0.00000 0.00000 -0.84330 1.66455 11 4PX 0.00000 0.00000 -0.55519 0.00000 0.00000 12 4PY 0.00000 -0.55519 0.00000 0.00000 0.00000 13 4PZ 0.31998 0.00000 0.00000 -1.54239 -0.64860 14 5S 3.24428 0.00000 0.00000 -1.93791 -1.18390 15 5PX 0.00000 0.00000 1.21685 0.00000 0.00000 16 5PY 0.00000 1.21685 0.00000 0.00000 0.00000 17 5PZ 1.49319 0.00000 0.00000 -1.93832 -2.54787 18 6D 0 -0.01862 0.00000 0.00000 -0.02251 -0.00890 19 6D+1 0.00000 0.00000 0.00362 0.00000 0.00000 20 6D-1 0.00000 0.00362 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.03639 0.00000 0.00000 -0.19763 0.06931 24 7D+1 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2S 0.00000 0.00000 0.00000 0.00000 0.07786 57 3S 0.00000 0.00000 0.00000 0.00000 0.00506 58 4PX 0.00003 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00000 0.00003 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.15725 57 3S 0.01560 0.00350 58 4PX 0.00000 0.00000 0.00047 59 4PY 0.00000 0.00000 0.00000 0.00047 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00255 Gross orbital populations: 1 1 1 C 1S 1.10345 2 2S 0.88425 3 2PX 0.18681 4 2PY 0.18681 5 2PZ 0.29280 6 3S 0.80098 7 3PX 0.42049 8 3PY 0.42049 9 3PZ 0.48899 10 4S 0.42669 11 4PX 0.28391 12 4PY 0.28391 13 4PZ 0.09643 14 5S 0.01913 15 5PX 0.02019 16 5PY 0.02019 17 5PZ 0.00901 18 6D 0 0.00828 19 6D+1 0.00469 20 6D-1 0.00469 21 6D+2 -0.00000 22 6D-2 0.00000 23 7D 0 0.00830 24 7D+1 0.00645 25 7D-1 0.00645 26 7D+2 -0.00000 27 7D-2 -0.00000 28 2 N 1S 1.09516 29 2S 0.89570 30 2PX 0.20809 31 2PY 0.20809 32 2PZ 0.32802 33 3S 0.96019 34 3PX 0.47068 35 3PY 0.47068 36 3PZ 0.63285 37 4S 0.83070 38 4PX 0.36266 39 4PY 0.36266 40 4PZ 0.25948 41 5S 0.04525 42 5PX 0.00657 43 5PY 0.00657 44 5PZ -0.00504 45 6D 0 0.00483 46 6D+1 0.00260 47 6D-1 0.00260 48 6D+2 -0.00000 49 6D-2 -0.00000 50 7D 0 0.00268 51 7D+1 0.02144 52 7D-1 0.02144 53 7D+2 0.00000 54 7D-2 0.00000 55 3 H 1S 0.26421 56 2S 0.48187 57 3S 0.04503 58 4PX 0.00541 59 4PY 0.00541 60 4PZ 0.02079 Condensed to atoms (all electrons): 1 2 3 1 C 4.974482 0.617969 0.390924 2 N 0.617969 6.583487 -0.007539 3 H 0.390924 -0.007539 0.439322 Mulliken charges: 1 1 C 0.016625 2 N -0.193917 3 H 0.177293 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.193917 2 N -0.193917 Electronic spatial extent (au): = 49.4921 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0599 Tot= 3.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8489 YY= -11.8489 ZZ= -9.8256 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6744 YY= -0.6744 ZZ= 1.3489 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.6843 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3473 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3473 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.4627 YYYY= -12.4627 ZZZZ= -36.3740 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1542 XXZZ= -9.3550 YYZZ= -9.3550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.403811306205D+01 E-N=-2.662080523590D+02 KE= 9.310461421620D+01 Symmetry A1 KE= 8.735874913802D+01 Symmetry A2 KE= 7.792847333667D-52 Symmetry B1 KE= 2.872932539092D+00 Symmetry B2 KE= 2.872932539092D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.342670 22.050205 2 O -10.230164 15.942512 3 O -0.936023 2.336826 4 O -0.617222 1.314621 5 O -0.394047 2.035209 6 O -0.374728 1.436466 7 O -0.374728 1.436466 8 V -0.009168 1.213061 9 V -0.009168 1.213061 10 V 0.008270 0.335791 11 V 0.026882 0.358123 12 V 0.068676 0.456014 13 V 0.068676 0.456014 14 V 0.109019 0.521374 15 V 0.172526 0.606783 16 V 0.178703 0.593411 17 V 0.178703 0.593411 18 V 0.234435 0.618808 19 V 0.360060 1.004632 20 V 0.511883 1.481157 21 V 0.511883 1.481157 22 V 0.563614 1.117356 23 V 0.615416 1.103045 24 V 0.615416 1.103045 25 V 0.721740 2.192762 26 V 0.749233 1.835226 27 V 0.765351 1.290897 28 V 0.765351 1.290897 29 V 0.840570 2.174596 30 V 0.840570 2.174596 31 V 0.906505 2.609129 32 V 1.147055 2.560223 33 V 1.157783 1.736131 34 V 1.157783 1.736131 35 V 1.482757 2.307175 36 V 1.482757 2.307175 37 V 1.644581 4.315874 38 V 2.005703 3.551959 39 V 2.074323 2.799489 40 V 2.074323 2.799489 41 V 2.561069 4.547185 42 V 2.628138 4.172881 43 V 2.741417 6.242419 44 V 2.741417 6.242419 45 V 3.180829 5.291387 46 V 3.180829 5.291387 47 V 3.208088 4.904388 48 V 3.208088 4.904388 49 V 3.310596 6.314832 50 V 3.753350 6.048955 51 V 3.952181 8.733412 52 V 3.952181 8.733412 53 V 4.566913 9.341317 54 V 4.767323 7.195390 55 V 4.767323 7.195390 56 V 5.051631 7.514165 57 V 5.051631 7.514165 58 V 5.642587 8.713316 59 V 24.143129 60.534794 60 V 35.676648 89.004200 Total kinetic energy from orbitals= 9.310461421620D+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: CHN hydrogen cyanide Storage needed: 11160 in NPA, 14616 in NBO (********** available) GSVD: LWork= 870 too small for GESVD, short by 4275 words or 4275 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99938 -10.10531 2 C 1 S Val( 2S) 0.97209 -0.22117 3 C 1 S Ryd( 3S) 0.01409 0.48175 4 C 1 S Ryd( 5S) 0.00002 15.73206 5 C 1 S Ryd( 4S) 0.00001 7.01708 6 C 1 px Val( 2p) 0.90904 -0.13699 7 C 1 px Ryd( 3p) 0.00024 0.69083 8 C 1 px Ryd( 5p) 0.00013 1.35245 9 C 1 px Ryd( 4p) 0.00000 1.26066 10 C 1 py Val( 2p) 0.90904 -0.13699 11 C 1 py Ryd( 3p) 0.00024 0.69083 12 C 1 py Ryd( 5p) 0.00013 1.35245 13 C 1 py Ryd( 4p) 0.00000 1.26066 14 C 1 pz Val( 2p) 1.09058 0.00563 15 C 1 pz Ryd( 4p) 0.00949 1.21720 16 C 1 pz Ryd( 5p) 0.00055 1.66060 17 C 1 pz Ryd( 3p) 0.00001 1.04342 18 C 1 dxy Ryd( 4d) 0.00000 3.04516 19 C 1 dxy Ryd( 3d) 0.00000 0.94882 20 C 1 dxz Ryd( 4d) 0.00059 3.17007 21 C 1 dxz Ryd( 3d) 0.00000 1.70491 22 C 1 dyz Ryd( 4d) 0.00059 3.17007 23 C 1 dyz Ryd( 3d) 0.00000 1.70491 24 C 1 dx2y2 Ryd( 4d) 0.00000 3.04516 25 C 1 dx2y2 Ryd( 3d) 0.00000 0.94882 26 C 1 dz2 Ryd( 4d) 0.00080 4.11578 27 C 1 dz2 Ryd( 3d) 0.00002 2.24522 28 N 2 S Cor( 1S) 1.99964 -14.08715 29 N 2 S Val( 2S) 1.59756 -0.60056 30 N 2 S Ryd( 4S) 0.00901 1.58544 31 N 2 S Ryd( 3S) 0.00001 0.80393 32 N 2 S Ryd( 5S) 0.00000 35.12079 33 N 2 px Val( 2p) 1.08518 -0.17627 34 N 2 px Ryd( 3p) 0.00014 0.58633 35 N 2 px Ryd( 5p) 0.00001 3.34135 36 N 2 px Ryd( 4p) 0.00000 0.93420 37 N 2 py Val( 2p) 1.08518 -0.17627 38 N 2 py Ryd( 3p) 0.00014 0.58633 39 N 2 py Ryd( 5p) 0.00001 3.34135 40 N 2 py Ryd( 4p) 0.00000 0.93420 41 N 2 pz Val( 2p) 1.51323 -0.19766 42 N 2 pz Ryd( 3p) 0.00190 0.66980 43 N 2 pz Ryd( 5p) 0.00038 4.46299 44 N 2 pz Ryd( 4p) 0.00002 1.09865 45 N 2 dxy Ryd( 3d) 0.00000 1.25321 46 N 2 dxy Ryd( 4d) 0.00000 4.50141 47 N 2 dxz Ryd( 3d) 0.00452 1.39565 48 N 2 dxz Ryd( 4d) 0.00000 4.66317 49 N 2 dyz Ryd( 3d) 0.00452 1.39565 50 N 2 dyz Ryd( 4d) 0.00000 4.66317 51 N 2 dx2y2 Ryd( 3d) 0.00000 1.25321 52 N 2 dx2y2 Ryd( 4d) 0.00000 4.50141 53 N 2 dz2 Ryd( 3d) 0.01033 2.18652 54 N 2 dz2 Ryd( 4d) 0.00002 4.87919 55 H 3 S Val( 1S) 0.77953 -0.02618 56 H 3 S Ryd( 2S) 0.00044 1.27441 57 H 3 S Ryd( 3S) 0.00026 1.30198 58 H 3 px Ryd( 2p) 0.00015 1.67806 59 H 3 py Ryd( 2p) 0.00015 1.67806 60 H 3 pz Ryd( 2p) 0.00063 2.74752 WARNING: Population inversion found on atom C 1 Population inversion found on atom N 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.09295 1.99938 3.88075 0.02692 5.90705 N 2 -0.31180 1.99964 5.28116 0.03099 7.31180 H 3 0.21885 0.00000 0.77953 0.00162 0.78115 ======================================================================= * Total * 0.00000 3.99903 9.94144 0.05953 14.00000 Natural Population -------------------------------------------------------- Core 3.99903 ( 99.9756% of 4) Valence 9.94144 ( 99.4144% of 10) Natural Minimal Basis 13.94047 ( 99.5748% of 14) Natural Rydberg Basis 0.05953 ( 0.4252% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 2.91)3S( 0.01)4p( 0.01) N 2 [core]2S( 1.60)2p( 3.68)4S( 0.01)3d( 0.02) H 3 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 13.96965 0.03035 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99902 ( 99.976% of 4) Valence Lewis 9.97063 ( 99.706% of 10) ================== ============================ Total Lewis 13.96965 ( 99.783% of 14) ----------------------------------------------------- Valence non-Lewis 0.01409 ( 0.101% of 14) Rydberg non-Lewis 0.01626 ( 0.116% of 14) ================== ============================ Total non-Lewis 0.03035 ( 0.217% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99985) BD ( 1) C 1 - N 2 ( 45.50%) 0.6746* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0163 0.0120 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0254 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 54.50%) 0.7382* N 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0112 -0.0033 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0644 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99985) BD ( 2) C 1 - N 2 ( 45.50%) 0.6746* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0163 0.0120 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0254 0.0011 0.0000 0.0000 0.0000 0.0000 ( 54.50%) 0.7382* N 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0112 -0.0033 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0644 -0.0002 0.0000 0.0000 0.0000 0.0000 3. (1.99817) BD ( 3) C 1 - N 2 ( 42.52%) 0.6520* C 1 s( 48.36%)p 1.07( 51.57%)d 0.00( 0.07%) -0.0000 0.6910 0.0785 -0.0020 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7157 -0.0576 -0.0099 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.0002 ( 57.48%) 0.7582* N 2 s( 46.01%)p 1.16( 53.35%)d 0.01( 0.64%) 0.0000 0.6752 -0.0651 -0.0009 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7303 0.0138 -0.0048 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0797 0.0020 4. (1.99370) BD ( 1) C 1 - H 3 ( 61.20%) 0.7823* C 1 s( 52.25%)p 0.91( 47.73%)d 0.00( 0.02%) 0.0001 -0.7208 0.0542 -0.0011 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6906 0.0049 -0.0167 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0030 ( 38.80%) 0.6229* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0021 -0.0003 0.0000 0.0000 -0.0278 5. (1.99938) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -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 6. (1.99964) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 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 7. (1.97904) LP ( 1) N 2 s( 54.33%)p 0.84( 45.52%)d 0.00( 0.15%) -0.0006 0.7364 0.0329 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6741 0.0264 0.0031 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0388 0.0028 8. (0.01184) RY*( 1) C 1 s( 42.93%)p 1.33( 57.01%)d 0.00( 0.06%) 0.0000 -0.0429 0.6531 0.0284 0.0091 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0889 -0.7453 0.0821 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0042 0.0250 9. (0.00004) RY*( 2) C 1 s( 33.86%)p 0.97( 33.01%)d 0.98( 33.14%) 10. (0.00000) RY*( 3) C 1 s( 92.93%)p 0.07( 6.32%)d 0.01( 0.76%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 90.74%)p 0.09( 7.86%)d 0.02( 1.41%) 18. (0.00000) RY*(11) C 1 s( 0.62%)p99.99( 99.37%)d 0.01( 0.01%) 19. (0.00001) RY*(12) C 1 s( 19.67%)p 4.04( 79.53%)d 0.04( 0.81%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 23. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 25. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(19) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(20) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(21) C 1 s( 16.54%)p 0.98( 16.20%)d 4.07( 67.26%) 29. (0.00000) RY*(22) C 1 s( 2.11%)p 0.67( 1.42%)d45.63( 96.47%) 30. (0.00309) RY*( 1) N 2 s( 79.82%)p 0.21( 16.65%)d 0.04( 3.53%) 0.0000 0.0295 0.8917 -0.0367 -0.0299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0788 -0.2271 0.3292 -0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1851 -0.0321 31. (0.00026) RY*( 2) N 2 s( 6.23%)p11.23( 69.95%)d 3.82( 23.82%) -0.0000 -0.0309 0.2197 -0.1127 -0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0192 0.7972 0.2108 -0.1384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4870 -0.0317 32. (0.00000) RY*( 3) N 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 33. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 6) N 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(10) N 2 s( 96.28%)p 0.00( 0.03%)d 0.04( 3.69%) 40. (0.00000) RY*(11) N 2 s( 13.82%)p 6.24( 86.18%)d 0.00( 0.00%) 41. (0.00000) RY*(12) N 2 s( 0.26%)p99.99( 99.28%)d 1.79( 0.46%) 42. (0.00000) RY*(13) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 45. (0.00000) RY*(16) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 47. (0.00000) RY*(18) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(19) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(20) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(21) N 2 s( 3.13%)p 9.26( 28.97%)d21.70( 67.90%) 51. (0.00000) RY*(22) N 2 s( 0.13%)p 0.49( 0.06%)d99.99( 99.80%) 52. (0.00044) RY*( 1) H 3 s( 99.92%)p 0.00( 0.08%) -0.0013 0.9996 -0.0024 0.0000 0.0000 -0.0285 53. (0.00026) RY*( 2) H 3 s( 98.31%)p 0.02( 1.69%) -0.0039 0.0061 0.9915 0.0000 0.0000 0.1299 54. (0.00015) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 55. (0.00015) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 56. (0.00001) RY*( 5) H 3 s( 1.85%)p53.16( 98.15%) 57. (0.00000) BD*( 1) C 1 - N 2 ( 54.50%) 0.7382* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) ( 45.50%) -0.6746* N 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 58. (0.00000) BD*( 2) C 1 - N 2 ( 54.50%) 0.7382* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) ( 45.50%) -0.6746* N 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 59. (0.00336) BD*( 3) C 1 - N 2 ( 57.48%) 0.7582* C 1 s( 48.36%)p 1.07( 51.57%)d 0.00( 0.07%) -0.0000 0.6910 0.0785 -0.0020 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7157 -0.0576 -0.0099 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.0002 ( 42.52%) -0.6520* N 2 s( 46.01%)p 1.16( 53.35%)d 0.01( 0.64%) 0.0000 0.6752 -0.0651 -0.0009 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7303 0.0138 -0.0048 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0797 0.0020 60. (0.01073) BD*( 1) C 1 - H 3 ( 38.80%) 0.6229* C 1 s( 52.25%)p 0.91( 47.73%)d 0.00( 0.02%) -0.0001 0.7208 -0.0542 0.0011 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6906 -0.0049 0.0167 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0152 -0.0030 ( 61.20%) -0.7823* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0021 0.0003 -0.0000 -0.0000 0.0278 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 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) C 1 - N 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 2 -- -- 0.0 0.0 -- -- -- -- 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 3. BD ( 3) C 1 - N 2 / 8. RY*( 1) C 1 0.72 2.23 0.036 3. BD ( 3) C 1 - N 2 / 60. BD*( 1) C 1 - H 3 2.68 1.45 0.056 4. BD ( 1) C 1 - H 3 / 9. RY*( 2) C 1 0.79 2.79 0.042 4. BD ( 1) C 1 - H 3 / 10. RY*( 3) C 1 0.83 9.90 0.081 4. BD ( 1) C 1 - H 3 / 17. RY*( 10) C 1 1.25 13.71 0.117 4. BD ( 1) C 1 - H 3 / 30. RY*( 1) N 2 4.52 2.49 0.095 4. BD ( 1) C 1 - H 3 / 59. BD*( 3) C 1 - N 2 3.10 1.62 0.063 5. CR ( 1) C 1 / 30. RY*( 1) N 2 0.86 11.93 0.090 5. CR ( 1) C 1 / 31. RY*( 2) N 2 1.52 11.13 0.116 5. CR ( 1) C 1 / 52. RY*( 1) H 3 0.89 11.38 0.090 5. CR ( 1) C 1 / 59. BD*( 3) C 1 - N 2 0.91 11.06 0.090 6. CR ( 1) N 2 / 8. RY*( 1) C 1 5.84 15.24 0.267 6. CR ( 1) N 2 / 60. BD*( 1) C 1 - H 3 3.13 14.46 0.190 7. LP ( 1) N 2 / 8. RY*( 1) C 1 16.37 1.69 0.149 7. LP ( 1) N 2 / 17. RY*( 10) C 1 0.58 13.60 0.080 7. LP ( 1) N 2 / 18. RY*( 11) C 1 2.22 1.99 0.060 7. LP ( 1) N 2 / 19. RY*( 12) C 1 0.86 1.93 0.037 7. LP ( 1) N 2 / 30. RY*( 1) N 2 1.03 2.37 0.044 7. LP ( 1) N 2 / 60. BD*( 1) C 1 - H 3 7.54 0.91 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) C 1 - N 2 1.99985 -0.37458 2. BD ( 2) C 1 - N 2 1.99985 -0.37458 3. BD ( 3) C 1 - N 2 1.99817 -1.08674 60(g),8(g) 4. BD ( 1) C 1 - H 3 1.99370 -0.66059 30(v),59(g),17(g),10(g),9(g) 5. CR ( 1) C 1 1.99938 -10.10551 31(v),59(g),52(v),30(v) 6. CR ( 1) N 2 1.99964 -14.08862 8(v),60(v) 7. LP ( 1) N 2 1.97904 -0.54594 8(v),60(v),18(v),30(g),19(v) 17(v) 8. RY*( 1) C 1 0.01184 1.14656 9. RY*( 2) C 1 0.00004 2.13432 10. RY*( 3) C 1 0.00000 9.24190 11. RY*( 4) C 1 0.00000 0.69412 12. RY*( 5) C 1 0.00000 1.35203 13. RY*( 6) C 1 0.00000 1.26066 14. RY*( 7) C 1 0.00000 0.69412 15. RY*( 8) C 1 0.00000 1.35203 16. RY*( 9) C 1 0.00000 1.26066 17. RY*( 10) C 1 0.00000 13.05176 18. RY*( 11) C 1 0.00000 1.44592 19. RY*( 12) C 1 0.00001 1.38850 20. RY*( 13) C 1 0.00000 3.04516 21. RY*( 14) C 1 0.00000 0.94882 22. RY*( 15) C 1 0.00000 3.16751 23. RY*( 16) C 1 0.00000 1.70497 24. RY*( 17) C 1 0.00000 3.16751 25. RY*( 18) C 1 0.00000 1.70497 26. RY*( 19) C 1 0.00000 3.04516 27. RY*( 20) C 1 0.00000 0.94882 28. RY*( 21) C 1 0.00000 2.82165 29. RY*( 22) C 1 0.00000 2.24441 30. RY*( 1) N 2 0.00309 1.82530 31. RY*( 2) N 2 0.00026 1.02154 32. RY*( 3) N 2 0.00000 35.22938 33. RY*( 4) N 2 0.00000 0.58488 34. RY*( 5) N 2 0.00000 3.34147 35. RY*( 6) N 2 0.00000 0.93420 36. RY*( 7) N 2 0.00000 0.58488 37. RY*( 8) N 2 0.00000 3.34147 38. RY*( 9) N 2 0.00000 0.93420 39. RY*( 10) N 2 0.00000 0.90601 40. RY*( 11) N 2 0.00000 3.88516 41. RY*( 12) N 2 0.00000 1.12507 42. RY*( 13) N 2 0.00000 1.25321 43. RY*( 14) N 2 0.00000 4.50141 44. RY*( 15) N 2 0.00000 1.39786 45. RY*( 16) N 2 0.00000 4.66317 46. RY*( 17) N 2 0.00000 1.39786 47. RY*( 18) N 2 0.00000 4.66317 48. RY*( 19) N 2 0.00000 1.25321 49. RY*( 20) N 2 0.00000 4.50141 50. RY*( 21) N 2 0.00000 1.92075 51. RY*( 22) N 2 0.00000 4.86796 52. RY*( 1) H 3 0.00044 1.27448 53. RY*( 2) H 3 0.00026 1.27894 54. RY*( 3) H 3 0.00015 1.67806 55. RY*( 4) H 3 0.00015 1.67806 56. RY*( 5) H 3 0.00001 2.76679 57. BD*( 1) C 1 - N 2 0.00000 0.06008 58. BD*( 2) C 1 - N 2 0.00000 0.06008 59. BD*( 3) C 1 - N 2 0.00336 0.95539 60. BD*( 1) C 1 - H 3 0.01073 0.36752 ------------------------------- Total Lewis 13.96965 ( 99.7832%) Valence non-Lewis 0.01409 ( 0.1007%) Rydberg non-Lewis 0.01626 ( 0.1161%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1H1N1\ESSELMAN\07-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CHN hydrog en cyanide\\0,1\C\N,1,1.146226\H,1,1.067386,2,180.\\Version=ES64L-G16R evC.01\State=1-SG\HF=-93.4562596\RMSD=1.578e-09\Dipole=0.,0.,-1.203851 6\Quadrupole=-0.5014286,-0.5014286,1.0028572,0.,0.,0.\PG=C*V [C*(H1C1N 1)]\\@ The archive entry for this job was punched. ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 15.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 08:34:35 2026.