Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513587/Gau-23583.inp" -scrdir="/scratch/webmo-13362/513587/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23584. 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 5-Aug-2020 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------ N3(-1) azide ------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N N 1 B1 N 1 B2 2 A1 Variables: B1 1.19018 B2 1.19018 A1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.190181 3 7 0 0.000000 0.000000 -1.190181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.190181 0.000000 3 N 1.190181 2.380362 0.000000 Stoichiometry N3(1-) Framework group D*H[O(N),C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.190181 3 7 0 0.000000 0.000000 -1.190181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7390721 12.7390721 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 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 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 **** There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 54.4658403534 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 1.84D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 ExpMin= 2.12D-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 (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1410953. 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) = -164.213094863 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0084 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.20871 -14.06218 -14.06218 -0.81562 -0.64455 Alpha occ. eigenvalues -- -0.20004 -0.20004 -0.18360 -0.12638 0.04240 Alpha occ. eigenvalues -- 0.04240 Alpha virt. eigenvalues -- 0.31858 0.31858 0.52476 0.70221 0.78860 Alpha virt. eigenvalues -- 0.89285 0.89285 0.93600 0.99310 0.99310 Alpha virt. eigenvalues -- 0.99433 1.09860 1.09860 1.31598 1.58584 Alpha virt. eigenvalues -- 1.69194 1.70314 1.70314 1.70836 1.70836 Alpha virt. eigenvalues -- 2.01121 2.01121 2.30337 2.30337 2.38493 Alpha virt. eigenvalues -- 2.38493 2.60752 2.92492 3.19087 3.19087 Alpha virt. eigenvalues -- 3.29060 3.74694 3.80557 4.42487 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -14.20871 -14.06218 -14.06218 -0.81562 -0.64455 1 1 N 1S 0.99272 0.00000 -0.00380 -0.18920 0.00000 2 2S 0.03471 0.00000 0.00030 0.41134 0.00000 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 0.00000 -0.00019 0.00000 0.00000 0.42017 6 3S 0.00505 0.00000 -0.00274 0.26765 0.00000 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 0.00000 -0.00410 0.00000 0.00000 -0.03233 10 4XX -0.00834 0.00000 0.00029 -0.01593 0.00000 11 4YY -0.00834 0.00000 0.00029 -0.01593 0.00000 12 4ZZ -0.00757 0.00000 -0.00316 0.01668 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 0.00260 0.70201 0.70210 -0.09591 -0.13069 17 2S 0.00038 0.02419 0.02480 0.19882 0.27292 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 -0.00007 -0.00142 -0.00235 -0.14410 -0.16087 21 3S -0.00131 0.00542 0.00311 0.11353 0.30512 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 0.00057 -0.00116 -0.00061 -0.02128 -0.07216 25 4XX 0.00015 -0.00576 -0.00579 -0.00924 -0.01332 26 4YY 0.00015 -0.00576 -0.00579 -0.00924 -0.01332 27 4ZZ -0.00026 -0.00525 -0.00425 0.02068 0.00990 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 N 1S 0.00260 -0.70201 0.70210 -0.09591 0.13069 32 2S 0.00038 -0.02419 0.02480 0.19882 -0.27292 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00007 -0.00142 0.00235 0.14410 -0.16087 36 3S -0.00131 -0.00542 0.00311 0.11353 -0.30512 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00057 -0.00116 0.00061 0.02128 -0.07216 40 4XX 0.00015 0.00576 -0.00579 -0.00924 0.01332 41 4YY 0.00015 0.00576 -0.00579 -0.00924 0.01332 42 4ZZ -0.00026 0.00525 -0.00425 0.02068 -0.00990 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (SGG)--O (SGU)--O (PIG)--O Eigenvalues -- -0.20004 -0.20004 -0.18360 -0.12638 0.04240 1 1 N 1S 0.00000 0.00000 0.09767 0.00000 0.00000 2 2S 0.00000 0.00000 -0.24104 0.00000 0.00000 3 2PX 0.50337 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.50337 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.31061 0.00000 6 3S 0.00000 0.00000 -0.31114 0.00000 0.00000 7 3PX 0.27908 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.27908 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.07894 0.00000 10 4XX 0.00000 0.00000 -0.00162 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.00162 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.04235 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 0.05295 16 2 N 1S 0.00000 0.00000 -0.12695 -0.09018 0.00000 17 2S 0.00000 0.00000 0.24944 0.17201 0.00000 18 2PX 0.25579 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.25579 0.00000 0.00000 0.43830 20 2PZ 0.00000 0.00000 0.24497 0.33606 0.00000 21 3S 0.00000 0.00000 0.49188 0.27115 0.00000 22 3PX 0.13294 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.13294 0.00000 0.00000 0.37259 24 3PZ 0.00000 0.00000 0.12156 0.24470 0.00000 25 4XX 0.00000 0.00000 -0.00382 -0.00010 0.00000 26 4YY 0.00000 0.00000 -0.00382 -0.00010 0.00000 27 4ZZ 0.00000 0.00000 -0.04312 -0.03494 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02984 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.02984 0.00000 0.00000 -0.01922 31 3 N 1S 0.00000 0.00000 -0.12695 0.09018 0.00000 32 2S 0.00000 0.00000 0.24944 -0.17201 0.00000 33 2PX 0.25579 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.25579 0.00000 0.00000 -0.43830 35 2PZ 0.00000 0.00000 -0.24497 0.33606 0.00000 36 3S 0.00000 0.00000 0.49188 -0.27115 0.00000 37 3PX 0.13294 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.13294 0.00000 0.00000 -0.37259 39 3PZ 0.00000 0.00000 -0.12156 0.24470 0.00000 40 4XX 0.00000 0.00000 -0.00382 0.00010 0.00000 41 4YY 0.00000 0.00000 -0.00382 0.00010 0.00000 42 4ZZ 0.00000 0.00000 -0.04312 0.03494 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.02984 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.02984 0.00000 0.00000 -0.01922 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.04240 0.31858 0.31858 0.52476 0.70221 1 1 N 1S 0.00000 0.00000 0.00000 -0.14601 0.00000 2 2S 0.00000 0.00000 0.00000 0.13174 0.00000 3 2PX 0.00000 0.00000 0.51940 0.00000 0.00000 4 2PY 0.00000 0.51940 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38945 6 3S 0.00000 0.00000 0.00000 2.88136 0.00000 7 3PX 0.00000 0.00000 0.58477 0.00000 0.00000 8 3PY 0.00000 0.58477 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 5.56631 10 4XX 0.00000 0.00000 0.00000 -0.01550 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.01550 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.11069 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05295 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 0.00000 0.00000 0.08429 0.08335 17 2S 0.00000 0.00000 0.00000 -0.29798 -0.02765 18 2PX 0.43830 0.00000 -0.36955 0.00000 0.00000 19 2PY 0.00000 -0.36955 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.37894 -0.08386 21 3S 0.00000 0.00000 0.00000 -0.95081 -4.71492 22 3PX 0.37259 0.00000 -0.50312 0.00000 0.00000 23 3PY 0.00000 -0.50312 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.91974 2.92654 25 4XX 0.00000 0.00000 0.00000 -0.02121 0.01661 26 4YY 0.00000 0.00000 0.00000 -0.02121 0.01661 27 4ZZ 0.00000 0.00000 0.00000 -0.02891 -0.02205 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.01922 0.00000 -0.01556 0.00000 0.00000 30 4YZ 0.00000 -0.01556 0.00000 0.00000 0.00000 31 3 N 1S 0.00000 0.00000 0.00000 0.08429 -0.08335 32 2S 0.00000 0.00000 0.00000 -0.29798 0.02765 33 2PX -0.43830 0.00000 -0.36955 0.00000 0.00000 34 2PY 0.00000 -0.36955 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.37894 -0.08386 36 3S 0.00000 0.00000 0.00000 -0.95081 4.71492 37 3PX -0.37259 0.00000 -0.50312 0.00000 0.00000 38 3PY 0.00000 -0.50312 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.91974 2.92654 40 4XX 0.00000 0.00000 0.00000 -0.02121 -0.01661 41 4YY 0.00000 0.00000 0.00000 -0.02121 -0.01661 42 4ZZ 0.00000 0.00000 0.00000 -0.02891 0.02205 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.01922 0.00000 0.01556 0.00000 0.00000 45 4YZ 0.00000 0.01556 0.00000 0.00000 0.00000 16 17 18 19 20 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.78860 0.89285 0.89285 0.93600 0.99310 1 1 N 1S 0.00222 0.00000 0.00000 0.03812 0.00000 2 2S 0.67998 0.00000 0.00000 -0.61494 0.00000 3 2PX 0.00000 0.00000 -0.58050 0.00000 0.00000 4 2PY 0.00000 -0.58050 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.48636 0.00000 0.00000 1.62244 0.00000 7 3PX 0.00000 0.00000 0.62786 0.00000 0.00000 8 3PY 0.00000 0.62786 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 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-0.00050 -0.00856 0.00000 0.00000 0.00000 42 4ZZ -0.00013 -0.01296 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.84298 37 3PX 0.00000 0.31299 38 3PY 0.00000 0.00000 0.31299 39 3PZ 0.00000 0.00000 0.00000 0.16064 40 4XX -0.00948 0.00000 0.00000 0.00000 0.00069 41 4YY -0.00948 0.00000 0.00000 0.00000 0.00023 42 4ZZ -0.03399 0.00000 0.00000 0.00000 -0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00069 42 4ZZ -0.00007 0.00730 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00252 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00252 Gross orbital populations: 1 1 1 N 1S 1.99207 2 2S 0.83670 3 2PX 0.77308 4 2PY 0.77308 5 2PZ 0.89860 6 3S 0.49755 7 3PX 0.45842 8 3PY 0.45842 9 3PZ -0.01708 10 4XX -0.01875 11 4YY -0.01875 12 4ZZ 0.01872 13 4XY 0.00000 14 4XZ 0.04563 15 4YZ 0.04563 16 2 N 1S 1.99264 17 2S 0.81639 18 2PX 0.78151 19 2PY 0.78151 20 2PZ 0.74731 21 3S 1.04187 22 3PX 0.56630 23 3PY 0.56630 24 3PZ 0.35124 25 4XX -0.01974 26 4YY -0.01974 27 4ZZ -0.00448 28 4XY 0.00000 29 4XZ 0.01363 30 4YZ 0.01363 31 3 N 1S 1.99264 32 2S 0.81639 33 2PX 0.78151 34 2PY 0.78151 35 2PZ 0.74731 36 3S 1.04187 37 3PX 0.56630 38 3PY 0.56630 39 3PZ 0.35124 40 4XX -0.01974 41 4YY -0.01974 42 4ZZ -0.00448 43 4XY 0.00000 44 4XZ 0.01363 45 4YZ 0.01363 Condensed to atoms (all electrons): 1 2 3 1 N 5.635899 0.553704 0.553704 2 N 0.553704 7.217690 -0.143047 3 N 0.553704 -0.143047 7.217690 Mulliken charges: 1 1 N 0.256693 2 N -0.628347 3 N -0.628347 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.256693 2 N -0.628347 3 N -0.628347 Electronic spatial extent (au): = 119.2835 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9365 YY= -17.9365 ZZ= -29.3130 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7922 YY= 3.7922 ZZ= -7.5843 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.6752 YYYY= -15.6752 ZZZZ= -149.0632 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2251 XXZZ= -25.0985 YYZZ= -25.0985 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.446584035344D+01 E-N=-4.992194734175D+02 KE= 1.628455073769D+02 Symmetry AG KE= 9.708620017390D+01 Symmetry B1G KE= 1.011822486791D-33 Symmetry B2G KE= 3.385616040206D+00 Symmetry B3G KE= 3.385616040206D+00 Symmetry AU KE= 2.672411822430D-34 Symmetry B1U KE= 5.263405247290D+01 Symmetry B2U KE= 3.177011324822D+00 Symmetry B3U KE= 3.177011324822D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.208707 21.959825 2 (SGU)--O -14.062183 21.963958 3 (SGG)--O -14.062181 21.965724 4 (SGG)--O -0.815621 2.354145 5 (SGU)--O -0.644548 2.347850 6 (PIU)--O -0.200043 1.588506 7 (PIU)--O -0.200043 1.588506 8 (SGG)--O -0.183599 2.263406 9 (SGU)--O -0.126376 2.005218 10 (PIG)--O 0.042404 1.692808 11 (PIG)--O 0.042404 1.692808 12 (PIU)--V 0.318583 2.227559 13 (PIU)--V 0.318583 2.227559 14 (SGG)--V 0.524759 2.952518 15 (SGU)--V 0.702215 1.499136 16 (SGG)--V 0.788601 1.381718 17 (PIU)--V 0.892850 2.573197 18 (PIU)--V 0.892850 2.573197 19 (SGG)--V 0.935999 2.554912 20 (PIG)--V 0.993105 2.619375 21 (PIG)--V 0.993105 2.619375 22 (SGU)--V 0.994330 2.466793 23 (PIU)--V 1.098601 2.701357 24 (PIU)--V 1.098601 2.701357 25 (SGU)--V 1.315982 4.365485 26 (SGG)--V 1.585835 2.452630 27 (SGU)--V 1.691940 2.814973 28 (PIG)--V 1.703136 2.827766 29 (PIG)--V 1.703136 2.827766 30 (DLTG)--V 1.708359 2.550263 31 (DLTG)--V 1.708359 2.550263 32 (DLTU)--V 2.011207 2.801979 33 (DLTU)--V 2.011207 2.801979 34 (DLTG)--V 2.303374 3.164918 35 (DLTG)--V 2.303374 3.164918 36 (PIU)--V 2.384934 3.375662 37 (PIU)--V 2.384934 3.375662 38 (SGG)--V 2.607519 3.770097 39 (SGU)--V 2.924918 4.946284 40 (PIG)--V 3.190865 4.349060 41 (PIG)--V 3.190865 4.349060 42 (SGG)--V 3.290599 6.984108 43 (SGU)--V 3.746939 9.121013 44 (SGG)--V 3.805567 8.913698 45 (SGG)--V 4.424875 9.911085 Total kinetic energy from orbitals= 1.628455073769D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513587/Gau-23584.EIn" output file "/scratch/webmo-13362/513587/Gau-23584.EOu" message file "/scratch/webmo-13362/513587/Gau-23584.EMs" fchk file "/scratch/webmo-13362/513587/Gau-23584.EFC" mat. el file "/scratch/webmo-13362/513587/Gau-23584.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513587/Gau-23584.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 12 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 12 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 12 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 33 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 33 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 33 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 36 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 3 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 4 to matrix element file. Write BOND TYPES from file 0 offset 0 length 4 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 12 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 3 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 3 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 3 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 3 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 3 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 3 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 3 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 3 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 9 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 9 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 1035 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1035 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1035 length 1035 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1035 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 2025 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 3105 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 45 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 2025 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1035 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1035 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1035 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1035 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: N3(-1) azide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -14.20867 2 N 1 s Val( 2s) 1.09320 -0.08182 3 N 1 s Ryd( 4s) 0.00075 3.77762 4 N 1 s Ryd( 3s) 0.00000 1.15564 5 N 1 px Val( 2p) 1.26874 0.00875 6 N 1 px Ryd( 3p) 0.00054 0.97714 7 N 1 py Val( 2p) 1.26874 0.00875 8 N 1 py Ryd( 3p) 0.00054 0.97714 9 N 1 pz Val( 2p) 1.21553 0.10398 10 N 1 pz Ryd( 3p) 0.01976 1.33530 11 N 1 dxy Ryd( 3d) 0.00000 1.94248 12 N 1 dxz Ryd( 3d) 0.00639 2.44358 13 N 1 dyz Ryd( 3d) 0.00639 2.44358 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.94248 15 N 1 dz2 Ryd( 3d) 0.00201 3.55829 16 N 2 s Cor( 1s) 2.00000 -14.06200 17 N 2 s Val( 2s) 1.64306 -0.15177 18 N 2 s Ryd( 3s) 0.00398 1.62025 19 N 2 s Ryd( 4s) 0.00004 3.43000 20 N 2 px Val( 2p) 1.35525 0.09660 21 N 2 px Ryd( 3p) 0.00364 1.00716 22 N 2 py Val( 2p) 1.35525 0.09660 23 N 2 py Ryd( 3p) 0.00364 1.00716 24 N 2 pz Val( 2p) 1.18175 0.18963 25 N 2 pz Ryd( 3p) 0.00231 0.92863 26 N 2 dxy Ryd( 3d) 0.00000 2.04023 27 N 2 dxz Ryd( 3d) 0.00327 2.39371 28 N 2 dyz Ryd( 3d) 0.00327 2.39371 29 N 2 dx2y2 Ryd( 3d) 0.00000 2.04023 30 N 2 dz2 Ryd( 3d) 0.00325 2.84353 31 N 3 s Cor( 1s) 2.00000 -14.06200 32 N 3 s Val( 2s) 1.64306 -0.15177 33 N 3 s Ryd( 3s) 0.00398 1.62025 34 N 3 s Ryd( 4s) 0.00004 3.43000 35 N 3 px Val( 2p) 1.35525 0.09660 36 N 3 px Ryd( 3p) 0.00364 1.00716 37 N 3 py Val( 2p) 1.35525 0.09660 38 N 3 py Ryd( 3p) 0.00364 1.00716 39 N 3 pz Val( 2p) 1.18175 0.18963 40 N 3 pz Ryd( 3p) 0.00231 0.92863 41 N 3 dxy Ryd( 3d) 0.00000 2.04023 42 N 3 dxz Ryd( 3d) 0.00327 2.39371 43 N 3 dyz Ryd( 3d) 0.00327 2.39371 44 N 3 dx2y2 Ryd( 3d) 0.00000 2.04023 45 N 3 dz2 Ryd( 3d) 0.00325 2.84353 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.11742 2.00000 4.84621 0.03637 6.88258 N 2 -0.55871 2.00000 5.53531 0.02340 7.55871 N 3 -0.55871 2.00000 5.53531 0.02340 7.55871 ==================================================================== * Total * -1.00000 5.99999 15.91683 0.08318 22.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9999% of 6) Valence 15.91683 ( 99.4802% of 16) Natural Minimal Basis 21.91682 ( 99.6219% of 22) Natural Rydberg Basis 0.08318 ( 0.3781% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.09)2p( 3.75)3p( 0.02)3d( 0.01) N 2 [core]2s( 1.64)2p( 3.89)3p( 0.01)3d( 0.01) N 3 [core]2s( 1.64)2p( 3.89)3p( 0.01)3d( 0.01) 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 20.65117 1.34883 3 4 0 4 2 2 2 3 1.90 20.65117 1.34883 3 4 0 4 2 2 3 2 1.90 20.65117 1.34883 3 4 0 4 2 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 14.65118 ( 91.570% of 16) ================== ============================= Total Lewis 20.65117 ( 93.869% of 22) ----------------------------------------------------- Valence non-Lewis 1.29487 ( 5.886% of 22) Rydberg non-Lewis 0.05395 ( 0.245% of 22) ================== ============================= Total non-Lewis 1.34883 ( 6.131% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (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. (2.00000) CR ( 1) N 3 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 4. (1.97334) LP ( 1) N 2 s( 70.50%)p 0.42( 29.47%)d 0.00( 0.03%) 0.0000 0.8395 0.0171 0.0003 0.0000 0.0000 0.0000 0.0000 0.5426 -0.0158 0.0000 0.0000 0.0000 0.0000 -0.0177 5. (1.35839) LP ( 2) N 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0477 0.0000 0.0000 0.0000 6. (1.35839) LP ( 3) N 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0477 0.0000 0.0000 7. (1.97334) LP ( 1) N 3 s( 70.50%)p 0.42( 29.47%)d 0.00( 0.03%) 0.0000 0.8395 0.0171 0.0003 0.0000 0.0000 0.0000 0.0000 -0.5426 0.0158 0.0000 0.0000 0.0000 0.0000 -0.0177 8. (1.99765) BD ( 1) N 1- N 2 ( 57.48%) 0.7581* N 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) 0.0000 0.7065 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.7061 0.0370 0.0000 0.0000 0.0000 0.0000 0.0300 ( 42.52%) 0.6521* N 2 s( 29.71%)p 2.36( 69.98%)d 0.01( 0.31%) 0.0000 0.5415 -0.0623 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.8353 -0.0454 0.0000 0.0000 0.0000 0.0000 0.0554 9. (1.99765) BD ( 1) N 1- N 3 ( 57.48%) 0.7581* N 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) 0.0000 0.7065 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7061 -0.0370 0.0000 0.0000 0.0000 0.0000 0.0300 ( 42.52%) 0.6521* N 3 s( 29.71%)p 2.36( 69.98%)d 0.01( 0.31%) 0.0000 0.5415 -0.0623 -0.0010 0.0000 0.0000 0.0000 0.0000 0.8353 0.0454 0.0000 0.0000 0.0000 0.0000 0.0554 10. (1.99622) BD ( 2) N 1- N 3 ( 46.70%) 0.6834* N 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0428 0.0000 0.0000 0.0000 ( 53.30%) 0.7301* N 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9983 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0538 0.0000 0.0000 0.0000 11. (1.99622) BD ( 3) N 1- N 3 ( 46.70%) 0.6834* N 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0205 0.0000 0.0000 0.0000 0.0000 -0.0428 0.0000 0.0000 ( 53.30%) 0.7301* N 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0217 0.0000 0.0000 0.0000 0.0000 0.0538 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 12. (0.01935) BD*( 1) N 1- N 2 ( 42.52%) 0.6521* N 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) 0.0000 0.7065 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.7061 0.0370 0.0000 0.0000 0.0000 0.0000 0.0300 ( 57.48%) -0.7581* N 2 s( 29.71%)p 2.36( 69.98%)d 0.01( 0.31%) 0.0000 0.5415 -0.0623 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.8353 -0.0454 0.0000 0.0000 0.0000 0.0000 0.0554 13. (0.01935) BD*( 1) N 1- N 3 ( 42.52%) 0.6521* N 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) 0.0000 0.7065 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7061 -0.0370 0.0000 0.0000 0.0000 0.0000 0.0300 ( 57.48%) -0.7581* N 3 s( 29.71%)p 2.36( 69.98%)d 0.01( 0.31%) 0.0000 0.5415 -0.0623 -0.0010 0.0000 0.0000 0.0000 0.0000 0.8353 0.0454 0.0000 0.0000 0.0000 0.0000 0.0554 14. (0.62808) BD*( 2) N 1- N 3 ( 53.30%) 0.7301* N 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0428 0.0000 0.0000 0.0000 ( 46.70%) -0.6834* N 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9983 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0538 0.0000 0.0000 0.0000 15. (0.62808) BD*( 3) N 1- N 3 ( 53.30%) 0.7301* N 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0205 0.0000 0.0000 0.0000 0.0000 -0.0428 0.0000 0.0000 ( 46.70%) -0.6834* N 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0217 0.0000 0.0000 0.0000 0.0000 0.0538 0.0000 0.0000 16. (0.01759) RY ( 1) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0524 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00870) RY ( 2) N 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0428 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0000 0.0000 0.0000 18. (0.00870) RY ( 3) N 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0428 -0.0009 0.0000 0.0000 0.0000 0.0000 0.9991 0.0000 0.0000 19. (0.00088) RY ( 4) N 1 s( 86.32%)p 0.00( 0.00%)d 0.16( 13.68%) 0.0000 0.0179 0.9289 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3698 20. (0.00000) RY ( 5) N 1 s( 56.84%)p 0.00( 0.00%)d 0.76( 43.16%) 21. (0.00000) RY ( 6) N 1 s( 57.02%)p 0.00( 0.00%)d 0.75( 42.98%) 22. (0.00000) RY ( 7) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY ( 9) N 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY (10) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00378) RY ( 1) N 2 s( 0.00%)p 1.00( 95.30%)d 0.05( 4.70%) 0.0000 0.0000 0.0000 0.0000 -0.0051 0.9762 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2169 0.0000 0.0000 0.0000 27. (0.00378) RY ( 2) N 2 s( 0.00%)p 1.00( 95.30%)d 0.05( 4.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.9762 0.0000 0.0000 0.0000 0.0000 -0.2169 0.0000 0.0000 28. (0.00041) RY ( 3) N 2 s( 61.46%)p 0.62( 38.07%)d 0.01( 0.47%) 0.0000 0.0392 0.7598 -0.1892 0.0000 0.0000 0.0000 0.0000 -0.0688 0.6132 0.0000 0.0000 0.0000 0.0000 -0.0686 29. (0.00002) RY ( 4) N 2 s( 86.49%)p 0.14( 12.19%)d 0.02( 1.31%) 30. (0.00000) RY ( 5) N 2 s( 45.89%)p 0.77( 35.14%)d 0.41( 18.97%) 31. (0.00000) RY ( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY ( 7) N 2 s( 0.00%)p 1.00( 4.93%)d19.28( 95.07%) 33. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00( 4.93%)d19.28( 95.07%) 34. (0.00000) RY ( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY (10) N 2 s( 5.95%)p 2.55( 15.15%)d13.27( 78.91%) 36. (0.00483) RY ( 1) N 3 s( 0.00%)p 1.00( 95.36%)d 0.05( 4.64%) 0.0000 0.0000 0.0000 0.0000 -0.0328 0.9760 0.0000 0.0000 0.0000 0.0000 0.0000 0.2155 0.0000 0.0000 0.0000 37. (0.00483) RY ( 2) N 3 s( 0.00%)p 1.00( 95.36%)d 0.05( 4.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0328 0.9760 0.0000 0.0000 0.0000 0.0000 0.2155 0.0000 0.0000 38. (0.00041) RY ( 3) N 3 s( 61.46%)p 0.62( 38.07%)d 0.01( 0.47%) 0.0000 0.0392 0.7598 -0.1892 0.0000 0.0000 0.0000 0.0000 0.0688 -0.6132 0.0000 0.0000 0.0000 0.0000 -0.0686 39. (0.00002) RY ( 4) N 3 s( 86.49%)p 0.14( 12.19%)d 0.02( 1.31%) 40. (0.00000) RY ( 5) N 3 s( 45.89%)p 0.77( 35.14%)d 0.41( 18.97%) 41. (0.00000) RY ( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY ( 7) N 3 s( 0.00%)p 1.00( 4.93%)d19.28( 95.07%) 43. (0.00000) RY ( 8) N 3 s( 0.00%)p 1.00( 4.93%)d19.28( 95.07%) 44. (0.00000) RY ( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY (10) N 3 s( 5.95%)p 2.55( 15.15%)d13.27( 78.91%) 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 =============================================================================== 4. LP ( 1) N 2 -- -- 0.0 0.0 -- -- -- -- 5. LP ( 2) N 2 -- -- 91.0 180.0 -- -- -- -- 6. LP ( 3) N 2 -- -- 91.0 90.0 -- -- -- -- 7. LP ( 1) N 3 -- -- 180.0 0.0 -- -- -- -- 10. BD ( 2) N 1- N 3 180.0 0.0 91.0 180.0 89.0 88.9 180.0 88.9 11. BD ( 3) N 1- N 3 180.0 0.0 91.0 90.0 89.0 88.9 90.0 88.9 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. N 3:- N 1-: N 2 50.3/49.7 3.9827 10 5 12 13 5 2. N 3:- N 1-: N 2 50.3/49.7 3.9827 11 6 14 15 6 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 4. LP ( 1) N 2 13. BD*( 1) N 1- N 3 14.05 1.14 0.113 4. LP ( 1) N 2 16. RY ( 1) N 1 8.91 1.53 0.104 4. LP ( 1) N 2 19. RY ( 4) N 1 1.02 4.36 0.060 5. LP ( 2) N 2 14. BD*( 2) N 1- N 3 225.32 0.15 0.163 5. LP ( 2) N 2 17. RY ( 2) N 1 6.58 2.34 0.111 5. LP ( 2) N 2 23. RY ( 8) N 1 1.91 0.88 0.037 5. LP ( 2) N 2 26. RY ( 1) N 2 3.86 0.95 0.054 5. LP ( 2) N 2 32. RY ( 7) N 2 1.71 2.26 0.055 6. LP ( 3) N 2 15. BD*( 3) N 1- N 3 225.32 0.15 0.163 6. LP ( 3) N 2 18. RY ( 3) N 1 6.58 2.34 0.111 6. LP ( 3) N 2 24. RY ( 9) N 1 1.91 0.88 0.037 6. LP ( 3) N 2 27. RY ( 2) N 2 3.86 0.95 0.054 6. LP ( 3) N 2 33. RY ( 8) N 2 1.71 2.26 0.055 7. LP ( 1) N 3 12. BD*( 1) N 1- N 2 14.05 1.14 0.113 7. LP ( 1) N 3 16. RY ( 1) N 1 8.91 1.53 0.104 7. LP ( 1) N 3 19. RY ( 4) N 1 1.02 4.36 0.060 8. BD ( 1) N 1- N 2 13. BD*( 1) N 1- N 3 3.15 1.62 0.064 9. BD ( 1) N 1- N 3 12. BD*( 1) N 1- N 2 3.15 1.62 0.064 10. BD ( 2) N 1- N 3 14. BD*( 2) N 1- N 3 11.01 0.38 0.058 10. BD ( 2) N 1- N 3 26. RY ( 1) N 2 2.81 1.18 0.051 11. BD ( 3) N 1- N 3 15. BD*( 3) N 1- N 3 11.01 0.38 0.058 11. BD ( 3) N 1- N 3 27. RY ( 2) N 2 2.81 1.18 0.051 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (N3) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -14.20867 2. CR ( 1) N 2 2.00000 -14.06200 3. CR ( 1) N 3 2.00000 -14.06200 4. LP ( 1) N 2 1.97334 -0.19346 13(v),16(v),19(v) 5. LP ( 2) N 2 1.35839 0.09715 14(v),17(v),26(g),23(v) 32(g) 6. LP ( 3) N 2 1.35839 0.09715 15(v),18(v),27(g),24(v) 33(g) 7. LP ( 1) N 3 1.97334 -0.19346 12(v),16(v),19(v) 8. BD ( 1) N 1- N 2 1.99765 -0.67112 13(g) 9. BD ( 1) N 1- N 3 1.99765 -0.67112 12(g) 10. BD ( 2) N 1- N 3 1.99622 -0.13309 14(g),26(v) 11. BD ( 3) N 1- N 3 1.99622 -0.13309 15(g),27(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) N 1- N 2 0.01935 0.94560 13. BD*( 1) N 1- N 3 0.01935 0.94560 14. BD*( 2) N 1- N 3 0.62808 0.24490 15. BD*( 3) N 1- N 3 0.62808 0.24490 16. RY ( 1) N 1 0.01759 1.33887 17. RY ( 2) N 1 0.00870 2.43912 18. RY ( 3) N 1 0.00870 2.43912 19. RY ( 4) N 1 0.00088 4.16279 20. RY ( 5) N 1 0.00000 2.32969 21. RY ( 6) N 1 0.00000 1.99210 22. RY ( 7) N 1 0.00000 1.94248 23. RY ( 8) N 1 0.00000 0.97943 24. RY ( 9) N 1 0.00000 0.97943 25. RY (10) N 1 0.00000 1.94248 26. RY ( 1) N 2 0.00378 1.04319 27. RY ( 2) N 2 0.00378 1.04319 28. RY ( 3) N 2 0.00041 1.27868 29. RY ( 4) N 2 0.00002 3.04410 30. RY ( 5) N 2 0.00000 2.06930 31. RY ( 6) N 2 0.00000 2.04023 32. RY ( 7) N 2 0.00000 2.35713 33. RY ( 8) N 2 0.00000 2.35713 34. RY ( 9) N 2 0.00000 2.04023 35. RY (10) N 2 0.00000 2.39995 36. RY ( 1) N 3 0.00483 1.03947 37. RY ( 2) N 3 0.00483 1.03947 38. RY ( 3) N 3 0.00041 1.27868 39. RY ( 4) N 3 0.00002 3.04410 40. RY ( 5) N 3 0.00000 2.06930 41. RY ( 6) N 3 0.00000 2.04023 42. RY ( 7) N 3 0.00000 2.35713 43. RY ( 8) N 3 0.00000 2.35713 44. RY ( 9) N 3 0.00000 2.04023 45. RY (10) N 3 0.00000 2.39995 ------------------------------- Total Lewis 20.65117 ( 93.8690%) Valence non-Lewis 1.29487 ( 5.8858%) Rydberg non-Lewis 0.05395 ( 0.2452%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 2 3 3 1 END BOND S 1 2 T 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Dih symmetry, 32 symmetry operator(s), 2 unique atom permutation(s) 4 initial TOPO matrices: NLS = 1; NBI = 2; SYM = 1 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 6/6 0.09499029 6 38 0 12 0 1.691 1.426 2 15/15 0.09490306 10 86 -6 4 0 0.039 0.028 3 12/18 0.09466563 10 23 -8 0 0 0.021 0.018 QPNRT(12/18): D(0)=0.17319388; D(w)=0.09466563; dbmax=0.021; dbrms=0.018 Timing(sec): search=0.17; Gram matrix=0.01; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. N 0 2 2 2. N 2 2 0 3. N 2 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 14.85 2 14.85 3 10.21 ( N 1- N 3), N 2- N 3, N 1, ( N 2) 4 10.21 ( N 1- N 3), N 2- N 3, N 1, ( N 2) 5 10.21 ( N 1- N 2), N 2- N 3, N 1, ( N 3) 6 10.21 ( N 1- N 2), N 2- N 3, N 1, ( N 3) 7 9.50 ( N 1- N 2), N 1- N 3, N 2, ( N 3) 8 9.50 N 1- N 2, ( N 1- N 3), ( N 2), N 3 9 5.57 ( N 1- N 2), ( N 1- N 3), N 2- N 3, N 2- N 3, N 1, N 1, ( N 2), ( N 3) 10 3.32 ( N 1- N 2), ( N 1- N 2), ( N 1- N 3), ( N 1- N 3), N 2- N 3, N 2- N 3, N 2- N 3, N 1, N 1, N 1, ( N 2), ( N 3) 11 0.78 ( N 1- N 2), ( N 1- N 3), ( N 1- N 3), N 2- N 3, N 2- N 3, N 2- N 3, N 1, N 1, N 1, ( N 2), ( N 2), ( N 3) 12 0.78 ( N 1- N 2), ( N 1- N 2), ( N 1- N 3), N 2- N 3, N 2- N 3, N 2- N 3, N 1, N 1, N 1, ( N 2), ( N 3), ( N 3) others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. N t 0.6662 1.6503 1.6503 c --- 1.4611 1.4611 i --- 0.1891 0.1891 2. N t 1.6503 1.6835 0.6662 c 1.4611 --- 0.6512 i 0.1891 --- 0.0151 3. N t 1.6503 0.6662 1.6835 c 1.4611 0.6512 --- i 0.1891 0.0151 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. N 3.3005 2.9223 0.3783 7.9336 2. N 2.3165 2.1123 0.2042 8.0000 3. N 2.3165 2.1123 0.2042 8.0000 $NRTSTR STR ! Wgt=14.85%; rhoNL=1.34883; D(0)=0.17319 LONE 2 2 3 2 END BOND D 1 2 D 1 3 END END STR ! Wgt=14.85%; rhoNL=1.34883; D(0)=0.17319 LONE 2 2 3 2 END BOND D 1 2 D 1 3 END END STR ! Wgt=10.21%; rhoNL=1.44055; D(0)=0.17898 LONE 1 1 2 1 3 2 END BOND D 1 2 S 1 3 S 2 3 END END STR ! Wgt=10.21%; rhoNL=1.44055; D(0)=0.17898 LONE 1 1 2 1 3 2 END BOND D 1 2 S 1 3 S 2 3 END END STR ! Wgt=10.21%; rhoNL=1.44055; D(0)=0.17898 LONE 1 1 2 2 3 1 END BOND S 1 2 D 1 3 S 2 3 END END STR ! Wgt=10.21%; rhoNL=1.44055; D(0)=0.17898 LONE 1 1 2 2 3 1 END BOND S 1 2 D 1 3 S 2 3 END END STR ! Wgt=9.50%; rhoNL=1.35272; D(0)=0.17344 LONE 2 3 3 1 END BOND S 1 2 T 1 3 END END STR ! Wgt=9.50%; rhoNL=1.35272; D(0)=0.17344 LONE 2 1 3 3 END BOND T 1 2 S 1 3 END END STR ! Wgt=5.57%; rhoNL=1.53227; D(0)=0.18459 LONE 1 2 2 1 3 1 END BOND S 1 2 S 1 3 D 2 3 END END STR ! Wgt=3.32%; rhoNL=3.38655; D(0)=0.27437 LONE 1 3 2 1 3 1 END BOND T 2 3 END END $END NBO analysis completed in 0.42 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 50687761 words (386.72 MB) Maximum scratch memory used by G16NBO was 11423 words (0.09 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513587/Gau-23584.EUF" Read unf file /scratch/webmo-13362/513587/Gau-23584.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title N3(-1) azide NAtoms= 3 NBasis= 45 NBsUse= 45 ICharg= -1 Multip= 1 NE= 22 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 3 LenBuf= 4000 NRI=1 N= 3 Recovered energy= -164.213094863 dipole= -0.000000000000 -0.000000000000 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\N3(1-)\BESSELMAN\05-Aug-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \N3(-1) azide\\-1,1\N\N,1,1.190181\N,1,1.190181,2,180.\\Version=ES64L- G16RevC.01\State=1-SGG\HF=-164.2130949\RMSD=4.181e-09\Dipole=0.,0.,0.\ Quadrupole=2.8193884,2.8193884,-5.6387769,0.,0.,0.\PG=D*H [O(N1),C*(N1 .N1)]\\@ The archive entry for this job was punched. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 11:12:09 2020.