Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556854/Gau-19351.inp" -scrdir="/scratch/webmo-13362/556854/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19352. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=DiE thylEther) 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=1,70=2201,72=8,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=8/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------- CH2N2 diazomethane C2v in ether ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. N 0. 0. 1.29151 N 0. 0. 2.43861 H 0. 0.95389 -0.50795 H 0. -0.95389 -0.50795 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 1.291511 3 7 0 0.000000 0.000000 2.438606 4 1 0 0.000000 0.953892 -0.507953 5 1 0 0.000000 -0.953892 -0.507953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.291511 0.000000 3 N 2.438606 1.147095 0.000000 4 H 1.080706 2.036659 3.097115 0.000000 5 H 1.080706 2.036659 3.097115 1.907784 0.000000 Stoichiometry CH2N2 Framework group C2V[C2(CNN),SGV(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -1.140678 2 7 0 0.000000 0.000000 0.150833 3 7 0 0.000000 0.000000 1.297928 4 1 0 0.000000 0.953892 -1.648631 5 1 0 -0.000000 -0.953892 -1.648631 --------------------------------------------------------------------- Rotational constants (GHZ): 275.5520509 11.2945781 10.8498544 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 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 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.1104215094 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 5. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 -0.000000 -1.140678 2 N 2 1.8300 1.100 0.000000 0.000000 0.150833 3 N 3 1.8300 1.100 0.000000 0.000000 1.297928 4 H 4 1.4430 1.100 0.000000 0.953892 -1.648631 5 H 5 1.4430 1.100 -0.000000 -0.953892 -1.648631 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 2.74D-03 NBF= 26 3 9 11 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 9 11 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=11227137. 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. Inv3: Mode=1 IEnd= 1283148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 159. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 581 85. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 159. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 516 59. Error on total polarization charges = 0.00339 SCF Done: E(RB3LYP) = -148.741291648 A.U. after 11 cycles NFock= 11 Conv=0.45D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47964 -14.40407 -10.21943 -1.10164 -0.84457 Alpha occ. eigenvalues -- -0.55499 -0.51549 -0.47422 -0.44512 -0.39266 Alpha occ. eigenvalues -- -0.22014 Alpha virt. eigenvalues -- -0.04647 0.02782 0.12170 0.20358 0.22735 Alpha virt. eigenvalues -- 0.32208 0.52165 0.53654 0.58296 0.61782 Alpha virt. eigenvalues -- 0.66903 0.71483 0.73499 0.81752 0.84480 Alpha virt. eigenvalues -- 0.90795 0.97386 0.98362 1.31577 1.38878 Alpha virt. eigenvalues -- 1.41308 1.43126 1.45726 1.63686 1.66054 Alpha virt. eigenvalues -- 1.86455 1.97281 2.03423 2.12657 2.13599 Alpha virt. eigenvalues -- 2.25449 2.57736 2.84331 2.90012 3.10647 Alpha virt. eigenvalues -- 3.50766 4.06361 4.32781 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -14.47964 -14.40407 -10.21943 -1.10164 -0.84457 1 1 C 1S 0.00007 0.00004 0.99273 -0.04018 0.15040 2 2S 0.00027 0.00012 0.04935 0.07254 -0.30229 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 0.00016 0.00066 0.00200 0.06237 -0.16874 6 3S -0.00140 -0.00138 -0.00505 -0.03338 -0.22013 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 -0.00083 -0.00036 0.00201 -0.03528 -0.01913 10 4XX 0.00004 -0.00003 -0.00986 -0.00525 0.02063 11 4YY 0.00003 -0.00007 -0.00941 -0.00351 0.00454 12 4ZZ -0.00012 0.00081 -0.00855 0.01221 -0.01607 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 0.99261 -0.00751 -0.00034 -0.17928 0.07630 17 2S 0.03482 -0.00005 -0.00028 0.38216 -0.16877 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 0.00052 -0.00045 0.00002 0.15492 0.39098 21 3S 0.00545 -0.00242 0.00532 0.25959 -0.21999 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 -0.00050 -0.00279 0.00874 -0.04947 0.01254 25 4XX -0.00851 0.00023 -0.00017 -0.01738 0.00301 26 4YY -0.00848 0.00024 -0.00029 -0.01400 0.00217 27 4ZZ -0.00783 -0.00242 -0.00107 0.01393 0.00108 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 0.00734 0.99284 0.00009 -0.13976 -0.09487 32 2S 0.00057 0.03486 0.00049 0.29686 0.20509 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 -0.00005 -0.00301 0.00001 -0.20861 -0.09546 36 3S -0.00100 0.00635 -0.00919 0.21966 0.25789 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 0.00045 -0.00138 0.00385 -0.05398 -0.05953 40 4XX 0.00012 -0.00823 0.00013 -0.01478 -0.00960 41 4YY 0.00012 -0.00827 0.00014 -0.01206 -0.00800 42 4ZZ -0.00036 -0.00655 0.00018 0.02475 0.00038 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 46 4 H 1S 0.00002 0.00003 -0.00046 0.01199 -0.06336 47 2S -0.00008 0.00011 0.00196 -0.00235 -0.00297 48 5 H 1S 0.00002 0.00003 -0.00046 0.01199 -0.06336 49 2S -0.00008 0.00011 0.00196 -0.00235 -0.00297 6 7 8 9 10 (A1)--O (B2)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -0.55499 -0.51549 -0.47422 -0.44512 -0.39266 1 1 C 1S 0.11938 0.00000 0.00000 -0.00036 0.00000 2 2S -0.23083 0.00000 0.00000 0.00771 0.00000 3 2PX 0.00000 0.00000 0.17307 0.00000 0.00000 4 2PY 0.00000 0.33411 0.00000 0.00000 -0.31777 5 2PZ 0.33445 0.00000 0.00000 0.14968 0.00000 6 3S -0.24309 0.00000 0.00000 0.07352 0.00000 7 3PX 0.00000 0.00000 0.07479 0.00000 0.00000 8 3PY 0.00000 0.11075 0.00000 0.00000 -0.14522 9 3PZ 0.10283 0.00000 0.00000 0.08953 0.00000 10 4XX 0.00781 0.00000 0.00000 -0.00233 0.00000 11 4YY -0.02839 0.00000 0.00000 -0.00841 0.00000 12 4ZZ 0.02547 0.00000 0.00000 0.00076 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02180 0.00000 0.00000 15 4YZ 0.00000 0.00519 0.00000 0.00000 0.02729 16 2 N 1S -0.07849 0.00000 0.00000 0.04427 0.00000 17 2S 0.18481 0.00000 0.00000 -0.10690 0.00000 18 2PX 0.00000 0.00000 0.50456 0.00000 0.00000 19 2PY 0.00000 0.39816 0.00000 0.00000 0.31121 20 2PZ -0.15606 0.00000 0.00000 -0.27042 0.00000 21 3S 0.27354 0.00000 0.00000 -0.13285 0.00000 22 3PX 0.00000 0.00000 0.26755 0.00000 0.00000 23 3PY 0.00000 0.20782 0.00000 0.00000 0.19359 24 3PZ 0.02952 0.00000 0.00000 0.00998 0.00000 25 4XX -0.00161 0.00000 0.00000 0.00216 0.00000 26 4YY -0.00163 0.00000 0.00000 0.00075 0.00000 27 4ZZ -0.01820 0.00000 0.00000 0.02120 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01067 0.00000 0.00000 30 4YZ 0.00000 0.00093 0.00000 0.00000 0.03305 31 3 N 1S 0.06309 0.00000 0.00000 -0.13755 0.00000 32 2S -0.13348 0.00000 0.00000 0.28207 0.00000 33 2PX 0.00000 0.00000 0.34501 0.00000 0.00000 34 2PY 0.00000 0.22470 0.00000 0.00000 0.34323 35 2PZ -0.04947 0.00000 0.00000 0.45498 0.00000 36 3S -0.27638 0.00000 0.00000 0.49228 0.00000 37 3PX 0.00000 0.00000 0.16314 0.00000 0.00000 38 3PY 0.00000 0.09768 0.00000 0.00000 0.19238 39 3PZ 0.01817 0.00000 0.00000 0.22856 0.00000 40 4XX 0.00322 0.00000 0.00000 0.00119 0.00000 41 4YY 0.00196 0.00000 0.00000 0.00453 0.00000 42 4ZZ 0.01440 0.00000 0.00000 -0.04917 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.03620 0.00000 0.00000 45 4YZ 0.00000 -0.02721 0.00000 0.00000 -0.02875 46 4 H 1S -0.19245 0.14805 0.00000 -0.04721 -0.19518 47 2S -0.10441 0.09117 0.00000 -0.03769 -0.15741 48 5 H 1S -0.19245 -0.14805 0.00000 -0.04721 0.19518 49 2S -0.10441 -0.09117 0.00000 -0.03769 0.15741 11 12 13 14 15 (B1)--O (B2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- -0.22014 -0.04647 0.02782 0.12170 0.20358 1 1 C 1S 0.00000 0.00000 0.00000 -0.14243 0.00000 2 2S 0.00000 0.00000 0.00000 0.26164 0.00000 3 2PX 0.45049 0.00000 -0.34488 0.00000 0.00000 4 2PY 0.00000 -0.00837 0.00000 0.00000 -0.48865 5 2PZ 0.00000 0.00000 0.00000 -0.14585 0.00000 6 3S 0.00000 0.00000 0.00000 1.74399 0.00000 7 3PX 0.38228 0.00000 -0.52953 0.00000 0.00000 8 3PY 0.00000 -0.16396 0.00000 0.00000 -1.60788 9 3PZ 0.00000 0.00000 0.00000 -0.69695 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00007 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.01077 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.01374 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01197 0.00000 0.03019 0.00000 0.00000 15 4YZ 0.00000 -0.03985 0.00000 0.00000 0.00253 16 2 N 1S 0.00000 0.00000 0.00000 0.02506 0.00000 17 2S 0.00000 0.00000 0.00000 -0.01834 0.00000 18 2PX 0.09789 0.00000 0.50872 0.00000 0.00000 19 2PY 0.00000 -0.45977 0.00000 0.00000 0.17205 20 2PZ 0.00000 0.00000 0.00000 0.04104 0.00000 21 3S 0.00000 0.00000 0.00000 -0.26679 0.00000 22 3PX 0.07135 0.00000 0.58491 0.00000 0.00000 23 3PY 0.00000 -0.42601 0.00000 0.00000 0.51925 24 3PZ 0.00000 0.00000 0.00000 -0.21698 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00975 0.00000 26 4YY 0.00000 0.00000 0.00000 -0.01033 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.03760 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.05106 0.00000 -0.00630 0.00000 0.00000 30 4YZ 0.00000 0.03535 0.00000 0.00000 0.02038 31 3 N 1S 0.00000 0.00000 0.00000 -0.01524 0.00000 32 2S 0.00000 0.00000 0.00000 0.06472 0.00000 33 2PX -0.42802 0.00000 -0.38166 0.00000 0.00000 34 2PY 0.00000 0.50897 0.00000 0.00000 -0.10898 35 2PZ 0.00000 0.00000 0.00000 -0.08080 0.00000 36 3S 0.00000 0.00000 0.00000 0.25579 0.00000 37 3PX -0.33193 0.00000 -0.47835 0.00000 0.00000 38 3PY 0.00000 0.52420 0.00000 0.00000 -0.24776 39 3PZ 0.00000 0.00000 0.00000 -0.16199 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00696 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00414 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00683 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.01226 0.00000 -0.01552 0.00000 0.00000 45 4YZ 0.00000 0.00646 0.00000 0.00000 -0.00631 46 4 H 1S 0.00000 0.11040 0.00000 -0.08581 -0.00081 47 2S 0.00000 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0.00000 0.00000 17 2S -0.00082 0.00794 0.00000 -0.00000 0.00000 18 2PX -0.00000 0.00000 0.00000 0.00417 0.00000 19 2PY 0.00000 0.00000 -0.00000 0.00000 0.00362 20 2PZ -0.00150 0.00666 0.00000 -0.00000 0.00000 21 3S -0.00425 0.01022 0.00000 -0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00269 0.00000 23 3PY 0.00000 0.00000 -0.00000 0.00000 0.00256 24 3PZ 0.00068 0.00011 -0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00011 0.00000 0.00000 -0.00000 26 4YY 0.00002 -0.00009 0.00000 0.00000 0.00000 27 4ZZ 0.00011 -0.00029 -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 0.00026 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00063 31 3 N 1S -0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 -0.00000 0.00000 -0.00000 33 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00000 0.00002 35 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 36 3S 0.00016 -0.00089 -0.00000 0.00000 -0.00000 37 3PX -0.00000 0.00000 -0.00000 -0.00002 -0.00000 38 3PY 0.00000 0.00000 -0.00000 -0.00000 0.00034 39 3PZ 0.00033 -0.00027 -0.00000 0.00000 0.00000 40 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 41 4YY -0.00000 0.00000 0.00000 -0.00000 0.00000 42 4ZZ -0.00000 0.00002 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 0.00001 46 4 H 1S 0.00429 -0.00148 0.00000 0.00000 0.00224 47 2S 0.00272 -0.00200 0.00000 0.00000 0.00044 48 5 H 1S 0.00429 -0.00148 0.00000 0.00000 0.00224 49 2S 0.00272 -0.00200 0.00000 0.00000 0.00044 16 17 18 19 20 16 2 N 1S 2.06284 17 2S -0.02936 0.44264 18 2PX 0.00000 0.00000 0.52833 19 2PY 0.00000 0.00000 0.00000 0.51077 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54870 21 3S -0.02930 0.31218 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.14746 -0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00000 0.14851 -0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01046 25 4XX -0.00049 -0.01014 0.00000 0.00000 0.00000 26 4YY -0.00056 -0.00813 0.00000 0.00000 0.00000 27 4ZZ -0.00079 -0.00097 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 N 1S 0.00000 -0.00039 0.00000 0.00000 -0.00253 32 2S -0.00052 0.00931 0.00000 0.00000 0.03822 33 2PX 0.00000 0.00000 0.02856 -0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00000 0.04242 0.00000 35 2PZ -0.00430 0.06561 0.00000 0.00000 0.11967 36 3S 0.00298 -0.04558 0.00000 0.00000 0.02092 37 3PX 0.00000 0.00000 0.02328 -0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00000 0.04615 0.00000 39 3PZ -0.00362 0.03509 0.00000 0.00000 0.02678 40 4XX 0.00001 -0.00074 0.00000 0.00000 -0.00191 41 4YY 0.00001 -0.00070 0.00000 0.00000 -0.00181 42 4ZZ -0.00162 0.01512 0.00000 0.00000 0.01309 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00000 0.00881 0.00000 -0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01021 0.00000 46 4 H 1S 0.00000 -0.00016 -0.00000 -0.00002 -0.00037 47 2S 0.00018 -0.00306 -0.00000 -0.00103 -0.00382 48 5 H 1S 0.00000 -0.00016 0.00000 -0.00002 -0.00037 49 2S 0.00018 -0.00306 0.00000 -0.00103 -0.00382 21 22 23 24 25 21 3S 0.41664 22 3PX 0.00000 0.15335 23 3PY 0.00000 0.00000 0.16134 24 3PZ 0.00000 0.00000 0.00000 0.00732 25 4XX -0.00797 0.00000 0.00000 0.00000 0.00078 26 4YY -0.00631 0.00000 0.00000 0.00000 0.00022 27 4ZZ -0.00598 0.00000 0.00000 0.00000 -0.00006 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 0.00233 0.00000 0.00000 0.00087 0.00001 32 2S -0.03033 0.00000 0.00000 -0.01479 -0.00077 33 2PX 0.00000 0.02886 -0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00000 0.05287 -0.00000 0.00000 35 2PZ 0.04996 0.00000 0.00000 -0.00340 -0.00122 36 3S -0.17109 0.00000 0.00000 -0.01332 -0.00093 37 3PX 0.00000 0.02427 -0.00000 0.00000 0.00000 38 3PY 0.00000 -0.00000 0.06993 0.00000 0.00000 39 3PZ 0.03189 0.00000 0.00000 0.00002 -0.00117 40 4XX -0.00060 0.00000 0.00000 0.00071 0.00007 41 4YY -0.00086 -0.00000 0.00000 0.00060 0.00002 42 4ZZ 0.01455 0.00000 0.00000 -0.00108 -0.00027 43 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 44 4XZ -0.00000 0.00389 -0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00000 0.00496 -0.00000 -0.00000 46 4 H 1S -0.00390 -0.00000 -0.00119 0.00240 -0.00000 47 2S -0.01193 -0.00000 -0.00420 0.00231 0.00002 48 5 H 1S -0.00390 0.00000 -0.00119 0.00240 -0.00000 49 2S -0.01193 0.00000 -0.00420 0.00231 0.00002 26 27 28 29 30 26 4YY 0.00055 27 4ZZ -0.00005 0.00209 28 4XY 0.00000 -0.00000 0.00000 29 4XZ -0.00000 0.00000 0.00000 0.00544 30 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00219 31 3 N 1S 0.00001 -0.00173 0.00000 0.00000 0.00000 32 2S -0.00068 0.01108 -0.00000 -0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.01318 0.00000 34 2PY 0.00000 0.00000 -0.00000 0.00000 0.00596 35 2PZ -0.00087 -0.00657 -0.00000 -0.00000 -0.00000 36 3S -0.00103 0.01626 0.00000 -0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00826 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00285 39 3PZ -0.00073 -0.00315 0.00000 -0.00000 -0.00000 40 4XX 0.00002 -0.00011 0.00000 0.00000 -0.00000 41 4YY 0.00005 -0.00005 -0.00000 0.00000 -0.00000 42 4ZZ -0.00020 -0.00092 -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 0.00085 0.00000 45 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00082 46 4 H 1S -0.00000 0.00011 0.00000 0.00000 0.00021 47 2S 0.00003 0.00029 0.00000 0.00000 0.00050 48 5 H 1S -0.00000 0.00011 0.00000 0.00000 0.00021 49 2S 0.00003 0.00029 0.00000 0.00000 0.00050 31 32 33 34 35 31 3 N 1S 2.07444 32 2S -0.03269 0.45757 33 2PX 0.00000 0.00000 0.60446 34 2PY 0.00000 0.00000 0.00000 0.33660 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.52420 36 3S -0.04607 0.45609 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.20601 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09138 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12467 40 4XX -0.00052 -0.00857 0.00000 0.00000 0.00000 41 4YY -0.00063 -0.00571 0.00000 0.00000 0.00000 42 4ZZ -0.00024 -0.01093 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 46 4 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 47 2S -0.00000 0.00003 -0.00000 -0.00020 0.00020 48 5 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 49 2S -0.00000 0.00003 0.00000 -0.00020 0.00020 36 37 38 39 40 36 3S 0.86720 37 3PX 0.00000 0.27359 38 3PY 0.00000 0.00000 0.09310 39 3PZ 0.00000 0.00000 0.00000 0.11809 40 4XX -0.00815 0.00000 0.00000 0.00000 0.00078 41 4YY -0.00412 0.00000 0.00000 0.00000 0.00022 42 4ZZ -0.03042 0.00000 0.00000 0.00000 -0.00022 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 46 4 H 1S 0.00009 -0.00000 -0.00017 0.00025 -0.00000 47 2S 0.00077 -0.00000 -0.00131 0.00193 -0.00000 48 5 H 1S 0.00009 0.00000 -0.00017 0.00025 -0.00000 49 2S 0.00077 0.00000 -0.00131 0.00193 -0.00000 41 42 43 44 45 41 4YY 0.00060 42 4ZZ -0.00029 0.00656 43 4XY -0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00292 45 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00313 46 4 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 47 2S -0.00000 0.00001 0.00000 -0.00000 -0.00002 48 5 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 49 2S -0.00000 0.00001 0.00000 0.00000 -0.00002 46 47 48 49 46 4 H 1S 0.20688 47 2S 0.08723 0.09086 48 5 H 1S -0.00035 -0.00531 0.20688 49 2S -0.00531 -0.01455 0.08723 0.09086 Gross orbital populations: 1 1 1 C 1S 1.99139 2 2S 0.67708 3 2PX 0.74531 4 2PY 0.75670 5 2PZ 0.63797 6 3S 0.51973 7 3PX 0.56509 8 3PY 0.30019 9 3PZ 0.13042 10 4XX -0.02678 11 4YY 0.02146 12 4ZZ 0.01162 13 4XY 0.00000 14 4XZ 0.00834 15 4YZ 0.01282 16 2 N 1S 1.99200 17 2S 0.82980 18 2PX 0.79362 19 2PY 0.76563 20 2PZ 0.90783 21 3S 0.60820 22 3PX 0.45438 23 3PY 0.42778 24 3PZ -0.00763 25 4XX -0.02216 26 4YY -0.01797 27 4ZZ 0.01433 28 4XY 0.00000 29 4XZ 0.04314 30 4YZ 0.01846 31 3 N 1S 1.99287 32 2S 0.86633 33 2PX 0.87489 34 2PY 0.52771 35 2PZ 0.85134 36 3S 1.05143 37 3PX 0.49890 38 3PY 0.29485 39 3PZ 0.28320 40 4XX -0.01864 41 4YY -0.01232 42 4ZZ 0.00051 43 4XY 0.00000 44 4XZ 0.01634 45 4YZ 0.01899 46 4 H 1S 0.51393 47 2S 0.28350 48 5 H 1S 0.51393 49 2S 0.28350 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.232853 0.484333 -0.111458 0.372803 0.372803 2 N 0.484333 5.838552 0.531790 -0.023625 -0.023625 3 N -0.111458 0.531790 6.822891 0.001581 0.001581 4 H 0.372803 -0.023625 0.001581 0.472192 -0.025523 5 H 0.372803 -0.023625 0.001581 -0.025523 0.472192 Mulliken charges: 1 1 C -0.351333 2 N 0.192575 3 N -0.246386 4 H 0.202572 5 H 0.202572 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053811 2 N 0.192575 3 N -0.246386 Electronic spatial extent (au): = 135.3865 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.0729 Tot= 2.0729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6686 YY= -15.1555 ZZ= -18.5204 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2204 YY= 2.2927 ZZ= -1.0722 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -7.1008 XYY= -0.0000 XXY= 0.0000 XXZ= 1.5685 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.5532 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.4904 YYYY= -19.3642 ZZZZ= -139.3490 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -6.5650 XXZZ= -28.6041 YYZZ= -21.5840 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.111042150937D+01 E-N=-4.681460574236D+02 KE= 1.473221518673D+02 Symmetry A1 KE= 1.357090908966D+02 Symmetry A2 KE= 9.232224084123D-35 Symmetry B1 KE= 6.158086598254D+00 Symmetry B2 KE= 5.454974372533D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.479638 21.956395 2 (A1)--O -14.404075 21.964713 3 (A1)--O -10.219431 15.879179 4 (A1)--O -1.101639 2.422791 5 (A1)--O -0.844568 2.033547 6 (A1)--O -0.554988 1.494970 7 (B2)--O -0.515488 1.304348 8 (B1)--O -0.474223 1.609503 9 (A1)--O -0.445125 2.102950 10 (B2)--O -0.392664 1.423139 11 (B1)--O -0.220138 1.469540 12 (B2)--V -0.046469 2.006400 13 (B1)--V 0.027819 2.017385 14 (A1)--V 0.121702 1.082617 15 (B2)--V 0.203577 1.097064 16 (A1)--V 0.227351 1.759266 17 (A1)--V 0.322081 1.995167 18 (A1)--V 0.521645 1.639332 19 (B1)--V 0.536540 2.103452 20 (B2)--V 0.582964 2.158352 21 (A1)--V 0.617816 1.752041 22 (B1)--V 0.669028 2.409212 23 (A1)--V 0.714831 2.444619 24 (B2)--V 0.734988 2.527754 25 (B1)--V 0.817523 2.665262 26 (B2)--V 0.844796 2.775982 27 (A1)--V 0.907952 2.739998 28 (A1)--V 0.973856 3.762924 29 (B2)--V 0.983623 2.257048 30 (A1)--V 1.315770 2.680663 31 (B1)--V 1.388779 2.766766 32 (A2)--V 1.413077 2.555936 33 (A1)--V 1.431263 2.751569 34 (A1)--V 1.457256 2.632156 35 (B2)--V 1.636863 3.066257 36 (A2)--V 1.660543 2.803163 37 (A1)--V 1.864554 3.024946 38 (A2)--V 1.972813 3.146778 39 (B1)--V 2.034232 3.301575 40 (A1)--V 2.126571 3.523447 41 (B2)--V 2.135993 3.562435 42 (A1)--V 2.254491 3.729687 43 (A1)--V 2.577357 4.850740 44 (B1)--V 2.843306 4.298891 45 (B2)--V 2.900119 4.377122 46 (A1)--V 3.106466 7.127791 47 (A1)--V 3.507656 8.838497 48 (A1)--V 4.063612 9.991062 49 (A1)--V 4.327809 10.023272 Total kinetic energy from orbitals= 1.473221518673D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556854/Gau-19352.EIn" output file "/scratch/webmo-13362/556854/Gau-19352.EOu" message file "/scratch/webmo-13362/556854/Gau-19352.EMs" fchk file "/scratch/webmo-13362/556854/Gau-19352.EFC" mat. el file "/scratch/webmo-13362/556854/Gau-19352.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556854/Gau-19352.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 16 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 16 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 16 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 41 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 41 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 41 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 48 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 5 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 8 to matrix element file. Write BOND TYPES from file 0 offset 0 length 8 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 5 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 5 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 20 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 5 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 5 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 5 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 5 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 5 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 5 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 5 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 5 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 15 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 15 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 1225 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1225 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1225 length 1225 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1225 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 2401 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 3675 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 49 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 2401 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1225 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1225 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1225 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1225 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: CH2N2 diazomethane C2v in ether NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.21939 2 C 1 s Val( 2s) 1.04236 -0.15772 3 C 1 s Ryd( 3s) 0.00070 1.36759 4 C 1 s Ryd( 4s) 0.00001 3.49093 5 C 1 px Val( 2p) 1.31110 -0.14584 6 C 1 px Ryd( 3p) 0.00612 0.55286 7 C 1 py Val( 2p) 1.22746 -0.06713 8 C 1 py Ryd( 3p) 0.00135 0.82408 9 C 1 pz Val( 2p) 0.86922 0.00314 10 C 1 pz Ryd( 3p) 0.00353 0.48188 11 C 1 dxy Ryd( 3d) 0.00000 1.66063 12 C 1 dxz Ryd( 3d) 0.00135 2.01181 13 C 1 dyz Ryd( 3d) 0.00096 2.24647 14 C 1 dx2y2 Ryd( 3d) 0.00120 2.05423 15 C 1 dz2 Ryd( 3d) 0.00118 2.38065 16 N 2 s Cor( 1s) 2.00000 -14.47959 17 N 2 s Val( 2s) 1.14970 -0.38823 18 N 2 s Ryd( 3s) 0.00552 1.06143 19 N 2 s Ryd( 4s) 0.00024 3.72108 20 N 2 px Val( 2p) 1.28991 -0.27087 21 N 2 px Ryd( 3p) 0.00041 0.73923 22 N 2 py Val( 2p) 1.23146 -0.27424 23 N 2 py Ryd( 3p) 0.00367 0.78680 24 N 2 pz Val( 2p) 1.28041 -0.20842 25 N 2 pz Ryd( 3p) 0.01089 1.22528 26 N 2 dxy Ryd( 3d) 0.00000 1.65954 27 N 2 dxz Ryd( 3d) 0.00559 2.13824 28 N 2 dyz Ryd( 3d) 0.00177 2.15917 29 N 2 dx2y2 Ryd( 3d) 0.00001 1.66495 30 N 2 dz2 Ryd( 3d) 0.00217 3.15309 31 N 3 s Cor( 1s) 2.00000 -14.40382 32 N 3 s Val( 2s) 1.62182 -0.43512 33 N 3 s Ryd( 3s) 0.00626 1.36821 34 N 3 s Ryd( 4s) 0.00000 3.24379 35 N 3 px Val( 2p) 1.37538 -0.20098 36 N 3 px Ryd( 3p) 0.00618 0.72141 37 N 3 py Val( 2p) 0.81005 -0.17979 38 N 3 py Ryd( 3p) 0.00119 0.72624 39 N 3 pz Val( 2p) 1.22148 -0.09385 40 N 3 pz Ryd( 3p) 0.00205 0.64663 41 N 3 dxy Ryd( 3d) 0.00000 1.72627 42 N 3 dxz Ryd( 3d) 0.00397 2.07702 43 N 3 dyz Ryd( 3d) 0.00377 2.09855 44 N 3 dx2y2 Ryd( 3d) 0.00002 1.72704 45 N 3 dz2 Ryd( 3d) 0.00360 2.56561 46 H 4 s Val( 1s) 0.74764 0.09335 47 H 4 s Ryd( 2s) 0.00034 0.59131 48 H 5 s Val( 1s) 0.74764 0.09335 49 H 5 s Ryd( 2s) 0.00034 0.59131 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.46653 1.99999 4.45013 0.01640 6.46653 N 2 0.01824 2.00000 4.95149 0.03027 6.98176 N 3 -0.05576 2.00000 5.02873 0.02703 7.05576 H 4 0.25202 0.00000 0.74764 0.00034 0.74798 H 5 0.25202 0.00000 0.74764 0.00034 0.74798 ==================================================================== * Total * 0.00000 5.99999 15.92563 0.07438 22.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9998% of 6) Valence 15.92563 ( 99.5352% of 16) Natural Minimal Basis 21.92562 ( 99.6619% of 22) Natural Rydberg Basis 0.07438 ( 0.3381% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.41)3p( 0.01) N 2 [core]2s( 1.15)2p( 3.80)3s( 0.01)3p( 0.01)3d( 0.01) N 3 [core]2s( 1.62)2p( 3.41)3s( 0.01)3p( 0.01)3d( 0.01) H 4 1s( 0.75) H 5 1s( 0.75) 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 21.18613 0.81387 3 6 0 2 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 15.18614 ( 94.913% of 16) ================== ============================= Total Lewis 21.18613 ( 96.301% of 22) ----------------------------------------------------- Valence non-Lewis 0.77479 ( 3.522% of 22) Rydberg non-Lewis 0.03909 ( 0.178% of 22) ================== ============================= Total non-Lewis 0.81387 ( 3.699% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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. (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. (1.31505) LP ( 1) C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0292 0.0000 0.0000 0.0000 5. (1.97686) LP ( 1) N 3 s( 67.92%)p 0.47( 32.04%)d 0.00( 0.04%) 0.0000 0.8239 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.5657 -0.0200 0.0000 0.0000 0.0000 -0.0025 -0.0203 6. (1.99537) BD ( 1) C 1- N 2 ( 34.75%) 0.5895* C 1 s( 29.13%)p 2.43( 70.72%)d 0.01( 0.15%) 0.0000 0.5391 -0.0259 -0.0005 0.0000 0.0000 0.0000 0.0000 0.8386 0.0631 0.0000 0.0000 0.0000 -0.0031 0.0386 ( 65.25%) 0.8078* N 2 s( 54.13%)p 0.85( 45.79%)d 0.00( 0.08%) 0.0000 0.7348 0.0357 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.6766 0.0145 0.0000 0.0000 0.0000 -0.0010 0.0284 7. (1.96079) BD ( 1) C 1- H 4 ( 62.10%) 0.7881* C 1 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.07%) 0.0000 0.5950 0.0060 0.0001 0.0000 0.0000 0.7070 0.0033 -0.3809 -0.0167 0.0000 0.0000 -0.0130 -0.0222 -0.0069 ( 37.90%) 0.6156* H 4 s(100.00%) 1.0000 0.0016 8. (1.96079) BD ( 1) C 1- H 5 ( 62.10%) 0.7881* C 1 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.07%) 0.0000 0.5950 0.0060 0.0001 0.0000 0.0000 -0.7070 -0.0033 -0.3809 -0.0167 0.0000 0.0000 0.0130 -0.0222 -0.0069 ( 37.90%) 0.6156* H 5 s(100.00%) 1.0000 0.0016 9. (1.99708) BD ( 1) N 2- N 3 ( 56.38%) 0.7508* N 2 s( 45.85%)p 1.18( 54.04%)d 0.00( 0.11%) 0.0000 0.6757 -0.0441 0.0031 0.0000 0.0000 0.0000 0.0000 0.7339 0.0429 0.0000 0.0000 0.0000 -0.0024 0.0333 ( 43.62%) 0.6605* N 3 s( 32.46%)p 2.07( 67.22%)d 0.01( 0.32%) 0.0000 0.5649 -0.0738 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8192 -0.0341 0.0000 0.0000 0.0000 -0.0019 0.0566 10. (1.99648) BD ( 2) N 2- N 3 ( 46.60%) 0.6827* N 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.9990 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0452 0.0000 0.0000 0.0000 ( 53.40%) 0.7307* N 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9981 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0595 0.0000 0.0000 0.0000 11. (1.98372) BD ( 3) N 2- N 3 ( 60.88%) 0.7802* N 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0151 0.0000 0.0000 0.0000 0.0000 0.0326 0.0000 0.0000 ( 39.12%) 0.6255* N 3 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9969 0.0377 0.0000 0.0000 0.0000 0.0000 -0.0693 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 12. (0.01727) BD*( 1) C 1- N 2 ( 65.25%) 0.8078* C 1 s( 29.13%)p 2.43( 70.72%)d 0.01( 0.15%) 0.0000 0.5391 -0.0259 -0.0005 0.0000 0.0000 0.0000 0.0000 0.8386 0.0631 0.0000 0.0000 0.0000 -0.0031 0.0386 ( 34.75%) -0.5895* N 2 s( 54.13%)p 0.85( 45.79%)d 0.00( 0.08%) 0.0000 0.7348 0.0357 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.6766 0.0145 0.0000 0.0000 0.0000 -0.0010 0.0284 13. (0.00733) BD*( 1) C 1- H 4 ( 37.90%) 0.6156* C 1 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.07%) 0.0000 -0.5950 -0.0060 -0.0001 0.0000 0.0000 -0.7070 -0.0033 0.3809 0.0167 0.0000 0.0000 0.0130 0.0222 0.0069 ( 62.10%) -0.7881* H 4 s(100.00%) -1.0000 -0.0016 14. (0.00733) BD*( 1) C 1- H 5 ( 37.90%) 0.6156* C 1 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.07%) 0.0000 -0.5950 -0.0060 -0.0001 0.0000 0.0000 0.7070 0.0033 0.3809 0.0167 0.0000 0.0000 -0.0130 0.0222 0.0069 ( 62.10%) -0.7881* H 5 s(100.00%) -1.0000 -0.0016 15. (0.01030) BD*( 1) N 2- N 3 ( 43.62%) 0.6605* N 2 s( 45.85%)p 1.18( 54.04%)d 0.00( 0.11%) 0.0000 0.6757 -0.0441 0.0031 0.0000 0.0000 0.0000 0.0000 0.7339 0.0429 0.0000 0.0000 0.0000 -0.0024 0.0333 ( 56.38%) -0.7508* N 3 s( 32.46%)p 2.07( 67.22%)d 0.01( 0.32%) 0.0000 0.5649 -0.0738 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8192 -0.0341 0.0000 0.0000 0.0000 -0.0019 0.0566 16. (0.66911) BD*( 2) N 2- N 3 ( 53.40%) 0.7307* N 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.9990 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0452 0.0000 0.0000 0.0000 ( 46.60%) -0.6827* N 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9981 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0595 0.0000 0.0000 0.0000 17. (0.06345) BD*( 3) N 2- N 3 ( 39.12%) 0.6255* N 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0151 0.0000 0.0000 0.0000 0.0000 -0.0326 0.0000 0.0000 ( 60.88%) -0.7802* N 3 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9969 -0.0377 0.0000 0.0000 0.0000 0.0000 0.0693 0.0000 0.0000 18. (0.00352) RY ( 1) C 1 s( 0.00%)p 1.00( 93.62%)d 0.07( 6.38%) 0.0000 0.0000 0.0000 0.0000 0.0375 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.2525 0.0000 0.0000 0.0000 19. (0.00191) RY ( 2) C 1 s( 0.00%)p 1.00( 68.07%)d 0.47( 31.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.8250 0.0000 0.0000 0.0000 0.0000 0.5650 0.0000 0.0000 20. (0.00041) RY ( 3) C 1 s( 48.49%)p 1.01( 48.93%)d 0.05( 2.58%) 0.0000 0.0174 0.6960 0.0124 0.0000 0.0000 0.0000 0.0000 0.0701 -0.6960 0.0000 0.0000 0.0000 0.0261 -0.1584 21. (0.00004) RY ( 4) C 1 s( 49.26%)p 0.78( 38.28%)d 0.25( 12.46%) 22. (0.00000) RY ( 5) C 1 s( 55.64%)p 0.06( 3.16%)d 0.74( 41.20%) 23. (0.00000) RY ( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 6.46%)d14.48( 93.54%) 25. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 31.96%)d 2.13( 68.04%) 26. (0.00000) RY ( 9) C 1 s( 24.21%)p 0.16( 3.81%)d 2.97( 71.98%) 27. (0.00000) RY (10) C 1 s( 22.46%)p 0.27( 6.02%)d 3.18( 71.52%) 28. (0.01034) RY ( 1) N 2 s( 16.96%)p 4.89( 82.94%)d 0.01( 0.10%) 0.0000 0.0364 0.4026 0.0785 0.0000 0.0000 0.0000 0.0000 0.0423 -0.9097 0.0000 0.0000 0.0000 0.0123 0.0299 29. (0.00820) RY ( 2) N 2 s( 0.00%)p 1.00( 6.13%)d15.32( 93.87%) 0.0000 0.0000 0.0000 0.0000 -0.0447 0.2435 0.0000 0.0000 0.0000 0.0000 0.0000 0.9689 0.0000 0.0000 0.0000 30. (0.00442) RY ( 3) N 2 s( 0.00%)p 1.00( 83.30%)d 0.20( 16.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 0.9123 0.0000 0.0000 0.0000 0.0000 -0.4087 0.0000 0.0000 31. (0.00023) RY ( 4) N 2 s( 94.43%)p 0.02( 2.16%)d 0.04( 3.41%) 0.0000 -0.0023 -0.4906 0.8388 0.0000 0.0000 0.0000 0.0000 -0.0283 -0.1443 0.0000 0.0000 0.0000 -0.1441 0.1156 32. (0.00000) RY ( 5) N 2 s( 0.00%)p 1.00( 94.08%)d 0.06( 5.92%) 33. (0.00000) RY ( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY ( 7) N 2 s( 55.10%)p 0.14( 7.75%)d 0.67( 37.15%) 35. (0.00000) RY ( 8) N 2 s( 31.49%)p 0.23( 7.31%)d 1.94( 61.20%) 36. (0.00000) RY ( 9) N 2 s( 0.00%)p 1.00( 16.81%)d 4.95( 83.19%) 37. (0.00000) RY (10) N 2 s( 2.05%)p 0.01( 0.01%)d47.81( 97.94%) 38. (0.00764) RY ( 1) N 3 s( 0.00%)p 1.00( 95.01%)d 0.05( 4.99%) 0.0000 0.0000 0.0000 0.0000 -0.0272 0.9743 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2235 0.0000 0.0000 0.0000 39. (0.00137) RY ( 2) N 3 s( 71.92%)p 0.36( 25.97%)d 0.03( 2.12%) 0.0000 0.0409 0.8470 0.0076 0.0000 0.0000 0.0000 0.0000 -0.0791 0.5034 0.0000 0.0000 0.0000 0.0021 -0.1455 40. (0.00032) RY ( 3) N 3 s( 0.00%)p 1.00( 85.67%)d 0.17( 14.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0612 0.9236 0.0000 0.0000 0.0000 0.0000 -0.3785 0.0000 0.0000 41. (0.00000) RY ( 4) N 3 s( 27.69%)p 2.45( 67.84%)d 0.16( 4.47%) 42. (0.00000) RY ( 5) N 3 s( 99.89%)p 0.00( 0.00%)d 0.00( 0.10%) 43. (0.00000) RY ( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY ( 7) N 3 s( 0.00%)p 1.00( 5.35%)d17.70( 94.65%) 45. (0.00000) RY ( 8) N 3 s( 0.00%)p 1.00( 14.81%)d 5.75( 85.19%) 46. (0.00000) RY ( 9) N 3 s( 0.05%)p 1.59( 0.07%)d99.99( 99.88%) 47. (0.00000) RY (10) N 3 s( 0.08%)p88.90( 6.86%)d99.99( 93.07%) 48. (0.00034) RY ( 1) H 4 s(100.00%) -0.0016 1.0000 49. (0.00034) RY ( 1) H 5 s(100.00%) -0.0016 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 =============================================================================== 4. LP ( 1) C 1 -- -- 88.9 180.0 -- -- -- -- 5. LP ( 1) N 3 -- -- 0.0 0.0 -- -- -- -- 7. BD ( 1) C 1- H 4 118.0 90.0 116.4 90.0 1.6 -- -- -- 8. BD ( 1) C 1- H 5 118.0 270.0 116.4 270.0 1.6 -- -- -- 10. BD ( 2) N 2- N 3 0.0 0.0 89.0 180.0 89.0 91.1 180.0 88.9 11. BD ( 3) N 2- N 3 0.0 0.0 89.3 270.0 89.3 91.3 270.0 88.7 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 2-: C 1 47.9/52.1 3.9806 10 4 14 15 4 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) C 1 16. BD*( 2) N 2- N 3 197.79 0.12 0.140 4. LP ( 1) C 1 18. RY ( 1) C 1 4.20 0.78 0.051 4. LP ( 1) C 1 24. RY ( 7) C 1 1.59 2.09 0.051 4. LP ( 1) C 1 29. RY ( 2) N 2 3.27 2.19 0.076 4. LP ( 1) C 1 32. RY ( 5) N 2 3.58 0.98 0.053 5. LP ( 1) N 3 12. BD*( 1) C 1- N 2 11.59 1.05 0.098 5. LP ( 1) N 3 28. RY ( 1) N 2 9.84 1.59 0.112 6. BD ( 1) C 1- N 2 15. BD*( 1) N 2- N 3 3.00 1.59 0.062 6. BD ( 1) C 1- N 2 39. RY ( 2) N 3 1.17 2.05 0.044 7. BD ( 1) C 1- H 4 15. BD*( 1) N 2- N 3 3.59 1.27 0.060 7. BD ( 1) C 1- H 4 17. BD*( 3) N 2- N 3 7.72 0.52 0.056 7. BD ( 1) C 1- H 4 28. RY ( 1) N 2 0.79 1.61 0.032 7. BD ( 1) C 1- H 4 30. RY ( 3) N 2 2.07 1.50 0.050 8. BD ( 1) C 1- H 5 15. BD*( 1) N 2- N 3 3.59 1.27 0.060 8. BD ( 1) C 1- H 5 17. BD*( 3) N 2- N 3 7.72 0.52 0.056 8. BD ( 1) C 1- H 5 28. RY ( 1) N 2 0.79 1.61 0.032 8. BD ( 1) C 1- H 5 30. RY ( 3) N 2 2.07 1.50 0.050 9. BD ( 1) N 2- N 3 12. BD*( 1) C 1- N 2 3.68 1.56 0.068 10. BD ( 2) N 2- N 3 16. BD*( 2) N 2- N 3 7.07 0.41 0.048 10. BD ( 2) N 2- N 3 18. RY ( 1) C 1 2.37 1.07 0.045 11. BD ( 3) N 2- N 3 13. BD*( 1) C 1- H 4 3.73 0.93 0.052 11. BD ( 3) N 2- N 3 14. BD*( 1) C 1- H 5 3.73 0.93 0.052 11. BD ( 3) N 2- N 3 19. RY ( 2) C 1 1.86 1.84 0.052 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2N2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.21939 2. CR ( 1) N 2 2.00000 -14.47959 3. CR ( 1) N 3 2.00000 -14.40382 4. LP ( 1) C 1 1.31505 -0.14903 16(v),18(g),32(v),29(v) 24(g) 5. LP ( 1) N 3 1.97686 -0.48877 12(v),28(v) 6. BD ( 1) C 1- N 2 1.99537 -0.83604 15(g),39(v) 7. BD ( 1) C 1- H 4 1.96079 -0.51177 17(v),15(v),30(v),28(v) 8. BD ( 1) C 1- H 5 1.96079 -0.51177 17(v),15(v),30(v),28(v) 9. BD ( 1) N 2- N 3 1.99708 -1.00312 12(g) 10. BD ( 2) N 2- N 3 1.99648 -0.43789 16(g),18(v) 11. BD ( 3) N 2- N 3 1.98372 -0.44867 13(v),14(v),19(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) C 1- N 2 0.01727 0.55624 13. BD*( 1) C 1- H 4 0.00733 0.47667 14. BD*( 1) C 1- H 5 0.00733 0.47667 15. BD*( 1) N 2- N 3 0.01030 0.75894 16. BD*( 2) N 2- N 3 0.66911 -0.02446 17. BD*( 3) N 2- N 3 0.06345 0.00530 18. RY ( 1) C 1 0.00352 0.63018 19. RY ( 2) C 1 0.00191 1.39387 20. RY ( 3) C 1 0.00041 0.86847 21. RY ( 4) C 1 0.00004 2.07630 22. RY ( 5) C 1 0.00000 2.96349 23. RY ( 6) C 1 0.00000 1.66063 24. RY ( 7) C 1 0.00000 1.93768 25. RY ( 8) C 1 0.00000 1.67393 26. RY ( 9) C 1 0.00000 1.99696 27. RY (10) C 1 0.00000 1.83290 28. RY ( 1) N 2 0.01034 1.10116 29. RY ( 2) N 2 0.00820 2.04469 30. RY ( 3) N 2 0.00442 0.99092 31. RY ( 4) N 2 0.00023 2.58665 32. RY ( 5) N 2 0.00000 0.82718 33. RY ( 6) N 2 0.00000 1.65954 34. RY ( 7) N 2 0.00000 2.39520 35. RY ( 8) N 2 0.00000 3.05746 36. RY ( 9) N 2 0.00000 1.95418 37. RY (10) N 2 0.00000 1.68228 38. RY ( 1) N 3 0.00764 0.75586 39. RY ( 2) N 3 0.00137 1.21354 40. RY ( 3) N 3 0.00032 0.85513 41. RY ( 4) N 3 0.00000 0.90655 42. RY ( 5) N 3 0.00000 3.22079 43. RY ( 6) N 3 0.00000 1.72627 44. RY ( 7) N 3 0.00000 2.03865 45. RY ( 8) N 3 0.00000 1.95987 46. RY ( 9) N 3 0.00000 1.73133 47. RY (10) N 3 0.00000 2.44619 48. RY ( 1) H 4 0.00034 0.59042 49. RY ( 1) H 5 0.00034 0.59042 ------------------------------- Total Lewis 21.18613 ( 96.3006%) Valence non-Lewis 0.77479 ( 3.5218%) Rydberg non-Lewis 0.03909 ( 0.1777%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 3 1 END BOND S 1 2 S 1 4 S 1 5 T 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.09447313 2 8 0 22 0 2.509 1.381 2 9/19 0.07776116 8 96 -5 7 0 0.325 0.192 3 8/27 0.07602448 10 24 -2 0 0 0.124 0.072 QPNRT(8/27): D(0)=0.12393941; D(w)=0.07602448; dbmax=0.124; dbrms=0.072 Timing(sec): search=0.16; Gram matrix=0.01; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. C 1 1 0 1 1 2. N 1 0 3 0 0 3. N 0 3 1 0 0 4. H 1 0 0 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 32.80 2 28.73 C 1- N 3, ( N 2- N 3), ( C 1), N 2 3 23.12 C 1- N 2, ( N 2- N 3), ( C 1), N 3 4 3.60 C 1- N 2, C 1- N 2, ( C 1- H 4), ( N 2- N 3), ( N 2- N 3), ( C 1), N 3, N 3 5 3.60 C 1- N 2, C 1- N 2, ( C 1- H 5), ( N 2- N 3), ( N 2- N 3), ( C 1), N 3, N 3 6 2.97 ( C 1- N 2), C 1- N 3, C 1- N 3, ( N 2- N 3), ( N 2- N 3), ( C 1), N 2, N 2 7 2.58 C 1- N 2, C 1- N 2, ( C 1- H 4), ( N 2- N 3), ( N 2- N 3), ( C 1), N 3, H 4 8 2.58 C 1- N 2, C 1- N 2, ( C 1- H 5), ( N 2- N 3), ( N 2- N 3), ( C 1), N 3, H 5 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. C t 0.3280 1.4489 0.3468 0.9382 0.9382 c --- 1.1423 0.3084 0.7111 0.7111 i --- 0.3066 0.0383 0.2271 0.2271 2. N t 1.4489 0.3468 2.1746 0.0000 0.0000 c 1.1423 --- 1.8379 0.0000 0.0000 i 0.3066 --- 0.3367 0.0000 0.0000 3. N t 0.3468 2.1746 1.4270 0.0000 0.0000 c 0.3084 1.8379 --- 0.0000 0.0000 i 0.0383 0.3367 --- 0.0000 0.0000 4. H t 0.9382 0.0000 0.0000 0.0258 0.0000 c 0.7111 0.0000 0.0000 --- 0.0000 i 0.2271 0.0000 0.0000 --- 0.0000 5. H t 0.9382 0.0000 0.0000 0.0000 0.0258 c 0.7111 0.0000 0.0000 0.0000 --- i 0.2271 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.6720 2.8729 0.7991 8.0000 2. N 3.6235 2.9802 0.6433 7.9405 3. N 2.5214 2.1463 0.3750 7.8967 4. H 0.9382 0.7111 0.2271 1.9279 5. H 0.9382 0.7111 0.2271 1.9279 $NRTSTR STR ! Wgt=32.80%; rhoNL=0.81387; D(0)=0.12896 LONE 1 1 3 1 END BOND S 1 2 S 1 4 S 1 5 T 2 3 END END STR ! Wgt=28.73%; rhoNL=0.84132; D(0)=0.13111 LONE 2 1 3 1 END BOND S 1 2 S 1 3 S 1 4 S 1 5 D 2 3 END END STR ! Wgt=23.12%; rhoNL=0.75169; D(0)=0.12394 LONE 3 2 END BOND D 1 2 S 1 4 S 1 5 D 2 3 END END STR ! Wgt=3.60%; rhoNL=2.47140; D(0)=0.22463 LONE 3 3 END BOND T 1 2 S 1 5 S 2 3 END END STR ! Wgt=3.60%; rhoNL=2.47140; D(0)=0.22463 LONE 3 3 END BOND T 1 2 S 1 4 S 2 3 END END STR ! Wgt=2.97%; rhoNL=2.59541; D(0)=0.23019 LONE 2 2 3 1 END BOND D 1 3 S 1 4 S 1 5 S 2 3 END END STR ! Wgt=2.58%; rhoNL=2.53847; D(0)=0.22765 LONE 3 2 4 1 END BOND T 1 2 S 1 5 S 2 3 END END STR ! Wgt=2.58%; rhoNL=2.53847; D(0)=0.22765 LONE 3 2 5 1 END BOND T 1 2 S 1 4 S 2 3 END END $END NBO analysis completed in 0.41 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 50922719 words (388.51 MB) Maximum scratch memory used by G16NBO was 12051 words (0.09 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556854/Gau-19352.EUF" Read unf file /scratch/webmo-13362/556854/Gau-19352.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title CH2N2 diazomethane C2v in ether NAtoms= 5 NBasis= 49 NBsUse= 49 ICharg= 0 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= 5 LenBuf= 4000 NRI=1 N= 5 Recovered energy= -148.741291648 dipole= -0.000000000000 0.000000000000 -0.815532921681 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1H2N2\BESSELMAN\16-Jan-2021\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=D iEthylEther) Geom=Connectivity\\CH2N2 diazomethane C2v in ether\\0,1\C ,0,0.,0.,0.\N,0,0.,0.,1.291511\N,0,0.,0.,2.438606\H,0,0.,0.953892,-0.5 07953\H,0,0.,-0.953892,-0.507953\\Version=ES64L-G16RevC.01\State=1-A1\ HF=-148.7412916\RMSD=4.474e-10\Dipole=0.,0.,-0.8155329\Quadrupole=-0.9 073612,1.7045301,-0.797169,0.,0.,0.\PG=C02V [C2(C1N1N1),SGV(H2)]\\@ The archive entry for this job was punched. A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 48.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 16 12:46:17 2021.