Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485855/Gau-16700.inp" -scrdir="/scratch/webmo-13362/485855/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16701. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---- CH3F ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 F 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.0964 B2 1.38339 B3 1.0964 B4 1.0964 A1 109.61928 A2 109.32275 A3 109.32275 D1 120.18094 D2 -120.18094 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.096401 3 9 0 1.303080 0.000000 -0.464500 4 1 0 -0.520147 -0.894386 -0.362787 5 1 0 -0.520147 0.894386 -0.362787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096401 0.000000 3 F 1.383394 2.033330 0.000000 4 H 1.096400 1.788773 2.033330 0.000000 5 H 1.096400 1.788773 2.033330 1.788772 0.000000 Stoichiometry CH3F Framework group C3[C3(CF),X(H3)] Deg. of freedom 3 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.630341 2 1 0 -0.000000 1.032749 -0.998478 3 9 0 -0.000000 -0.000000 0.753053 4 1 0 -0.894387 -0.516374 -0.998478 5 1 0 0.894387 -0.516374 -0.998478 --------------------------------------------------------------------- Rotational constants (GHZ): 156.7189007 25.5748215 25.5748215 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 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 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+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 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.2581082139 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 36 RedAO= T EigKep= 6.59D-03 NBF= 36 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 36 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (E) (E) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=1086728. 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) = -139.733915875 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (E) (E) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.66560 -10.25497 -1.17281 -0.69534 -0.47567 Alpha occ. eigenvalues -- -0.47196 -0.47196 -0.33252 -0.33252 Alpha virt. eigenvalues -- 0.10576 0.13209 0.16458 0.16458 0.51732 Alpha virt. eigenvalues -- 0.54823 0.54823 0.84211 0.84211 0.85090 Alpha virt. eigenvalues -- 0.95631 1.17160 1.26250 1.26250 1.52268 Alpha virt. eigenvalues -- 1.52268 1.80105 1.83333 1.83333 2.08460 Alpha virt. eigenvalues -- 2.18256 2.18256 2.43057 2.43057 2.97884 Alpha virt. eigenvalues -- 4.04029 4.21350 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.66560 -10.25497 -1.17281 -0.69534 -0.47567 1 1 C 1S -0.00001 0.99291 -0.06057 -0.18699 -0.01097 2 2S 0.00016 0.04869 0.10930 0.38174 0.01251 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 0.00065 0.00105 0.09531 -0.07124 -0.35106 6 3S -0.00077 -0.01256 0.04570 0.33444 0.03987 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 -0.00050 0.00074 0.00627 -0.04806 -0.11402 10 4XX -0.00001 -0.00916 -0.00871 0.00398 0.01426 11 4YY -0.00001 -0.00916 -0.00871 0.00398 0.01426 12 4ZZ 0.00060 -0.00861 0.01940 -0.01215 -0.03109 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 H 1S 0.00005 -0.00018 0.01602 0.14109 0.07946 17 2S -0.00004 0.00254 0.00156 0.03737 0.06067 18 3 F 1S 0.99301 -0.00012 -0.22187 0.07064 -0.04864 19 2S 0.01968 -0.00032 0.49751 -0.14771 0.06222 20 2PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 21 2PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 22 2PZ -0.00074 -0.00005 -0.09113 -0.17820 0.52554 23 3S 0.01504 0.00170 0.46105 -0.23699 0.25823 24 3PX 0.00000 0.00000 -0.00000 0.00000 0.00000 25 3PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 26 3PZ 0.00039 0.00082 -0.04472 -0.10362 0.31976 27 4XX -0.00794 -0.00010 0.00824 0.00101 -0.01406 28 4YY -0.00794 -0.00010 0.00824 0.00101 -0.01406 29 4ZZ -0.00841 -0.00118 0.02747 0.01998 -0.03792 30 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 31 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00005 -0.00018 0.01602 0.14109 0.07946 34 2S -0.00004 0.00254 0.00156 0.03737 0.06067 35 5 H 1S 0.00005 -0.00018 0.01602 0.14109 0.07946 36 2S -0.00004 0.00254 0.00156 0.03737 0.06067 6 7 8 9 10 O O O O V Eigenvalues -- -0.47196 -0.47196 -0.33252 -0.33252 0.10576 1 1 C 1S 0.00000 -0.00000 -0.00000 0.00000 -0.09721 2 2S -0.00000 -0.00000 0.00000 -0.00000 0.13019 3 2PX 0.38573 -0.00000 -0.27025 0.00000 -0.00000 4 2PY 0.00000 0.38573 -0.00000 -0.27025 -0.00000 5 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.32310 6 3S -0.00000 0.00000 -0.00000 0.00000 1.75668 7 3PX 0.18657 -0.00000 -0.04499 0.00000 -0.00000 8 3PY 0.00000 0.18657 -0.00000 -0.04499 -0.00000 9 3PZ 0.00000 -0.00000 0.00000 0.00000 -0.92764 10 4XX -0.00000 -0.01427 0.00000 0.01232 -0.01835 11 4YY 0.00000 0.01427 -0.00000 -0.01232 -0.01835 12 4ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00157 13 4XY -0.01647 0.00000 0.01423 -0.00000 -0.00000 14 4XZ 0.00017 -0.00000 0.03235 -0.00000 0.00000 15 4YZ 0.00000 0.00017 0.00000 0.03235 0.00000 16 2 H 1S 0.00000 0.20008 -0.00000 -0.20796 -0.04227 17 2S 0.00000 0.13448 -0.00000 -0.23906 -1.02221 18 3 F 1S 0.00000 -0.00000 0.00000 0.00000 -0.03694 19 2S -0.00000 0.00000 0.00000 0.00000 0.05844 20 2PX 0.37149 -0.00000 0.55169 -0.00000 0.00000 21 2PY 0.00000 0.37149 0.00000 0.55169 0.00000 22 2PZ -0.00000 0.00000 0.00000 0.00000 -0.10172 23 3S -0.00000 -0.00000 -0.00000 -0.00000 0.35662 24 3PX 0.23965 -0.00000 0.40351 -0.00000 0.00000 25 3PY 0.00000 0.23965 0.00000 0.40351 0.00000 26 3PZ -0.00000 0.00000 0.00000 0.00000 -0.16898 27 4XX -0.00000 -0.00059 0.00000 0.00089 -0.01585 28 4YY 0.00000 0.00059 -0.00000 -0.00089 -0.01585 29 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00506 30 4XY -0.00068 0.00000 0.00103 -0.00000 -0.00000 31 4XZ -0.01872 0.00000 -0.01203 0.00000 -0.00000 32 4YZ -0.00000 -0.01872 -0.00000 -0.01203 -0.00000 33 4 H 1S -0.17327 -0.10004 0.18010 0.10398 -0.04227 34 2S -0.11646 -0.06724 0.20703 0.11953 -1.02221 35 5 H 1S 0.17327 -0.10004 -0.18010 0.10398 -0.04227 36 2S 0.11646 -0.06724 -0.20703 0.11953 -1.02221 11 12 13 14 15 V V V V V Eigenvalues -- 0.13209 0.16458 0.16458 0.51732 0.54823 1 1 C 1S -0.13763 -0.00000 -0.00000 0.03499 -0.00000 2 2S 0.22780 0.00000 0.00000 -0.36995 0.00000 3 2PX -0.00000 0.45991 0.00000 0.00000 -0.75557 4 2PY 0.00000 0.00000 -0.45991 -0.00000 0.00000 5 2PZ 0.27006 -0.00000 0.00000 -0.96350 -0.00000 6 3S 1.63801 0.00000 0.00000 0.35368 -0.00000 7 3PX -0.00000 1.28769 0.00000 -0.00000 1.74667 8 3PY 0.00000 0.00000 -1.28769 0.00000 -0.00000 9 3PZ 0.74849 -0.00000 0.00000 1.29405 0.00000 10 4XX 0.01386 0.00000 -0.01563 -0.02021 -0.00000 11 4YY 0.01386 -0.00000 0.01563 -0.02021 0.00000 12 4ZZ -0.03038 -0.00000 -0.00000 0.08878 0.00000 13 4XY -0.00000 0.01805 0.00000 -0.00000 0.10290 14 4XZ -0.00000 0.00166 0.00000 0.00000 0.02971 15 4YZ -0.00000 0.00000 -0.00166 0.00000 -0.00000 16 2 H 1S 0.00880 -0.00000 0.09604 0.07212 0.00000 17 2S -0.53198 -0.00000 1.74381 0.04983 0.00000 18 3 F 1S 0.08369 -0.00000 0.00000 0.00867 -0.00000 19 2S -0.05508 0.00000 -0.00000 0.16202 -0.00000 20 2PX 0.00000 -0.10789 -0.00000 -0.00000 -0.16281 21 2PY -0.00000 -0.00000 0.10789 -0.00000 0.00000 22 2PZ 0.33675 -0.00000 0.00000 -0.32997 -0.00000 23 3S -0.96119 0.00000 -0.00000 -0.78264 0.00000 24 3PX 0.00000 -0.17749 -0.00000 0.00000 -0.17966 25 3PY -0.00000 -0.00000 0.17749 -0.00000 0.00000 26 3PZ 0.52499 -0.00000 0.00000 0.13388 -0.00000 27 4XX 0.05950 0.00000 -0.00676 0.10437 -0.00000 28 4YY 0.05950 -0.00000 0.00676 0.10437 0.00000 29 4ZZ 0.04765 0.00000 -0.00000 -0.07756 -0.00000 30 4XY -0.00000 0.00780 0.00000 0.00000 0.01619 31 4XZ -0.00000 -0.00574 -0.00000 -0.00000 0.02163 32 4YZ 0.00000 -0.00000 0.00574 0.00000 -0.00000 33 4 H 1S 0.00880 0.08317 -0.04802 0.07213 0.37919 34 2S -0.53198 1.51018 -0.87191 0.04984 0.42638 35 5 H 1S 0.00880 -0.08317 -0.04802 0.07213 -0.37919 36 2S -0.53198 -1.51018 -0.87191 0.04984 -0.42638 16 17 18 19 20 V V V V V Eigenvalues -- 0.54823 0.84211 0.84211 0.85090 0.95631 1 1 C 1S -0.00000 -0.00000 0.00000 -0.10307 -0.02315 2 2S 0.00000 0.00000 0.00000 -0.08894 -1.81449 3 2PX -0.00000 -0.79541 -0.00000 0.00000 -0.00000 4 2PY -0.75557 -0.00000 0.79541 -0.00000 0.00000 5 2PZ 0.00000 -0.00000 -0.00000 -0.15160 0.43150 6 3S 0.00000 0.00000 -0.00000 0.79232 4.34082 7 3PX 0.00000 1.27607 0.00000 -0.00000 0.00000 8 3PY 1.74667 0.00000 -1.27607 0.00000 -0.00000 9 3PZ -0.00000 -0.00000 0.00000 -0.16004 -0.77705 10 4XX 0.08911 -0.00000 0.13585 -0.09244 -0.08668 11 4YY -0.08911 0.00000 -0.13585 -0.09244 -0.08668 12 4ZZ -0.00000 0.00000 0.00000 0.10054 -0.04434 13 4XY 0.00000 -0.15686 -0.00000 0.00000 -0.00000 14 4XZ 0.00000 -0.13448 -0.00000 0.00000 -0.00000 15 4YZ 0.02971 -0.00000 0.13448 -0.00000 0.00000 16 2 H 1S -0.43785 0.00000 -0.82736 -0.70511 0.15869 17 2S -0.49234 -0.00000 1.65658 0.16099 -1.25171 18 3 F 1S -0.00000 -0.00000 -0.00000 -0.01227 -0.01380 19 2S -0.00000 -0.00000 -0.00000 -0.66594 -0.51956 20 2PX -0.00000 0.09984 0.00000 -0.00000 0.00000 21 2PY -0.16281 0.00000 -0.09984 0.00000 0.00000 22 2PZ 0.00000 0.00000 -0.00000 -0.02658 -0.17910 23 3S 0.00000 0.00000 0.00000 1.05452 0.66709 24 3PX -0.00000 -0.13060 -0.00000 0.00000 -0.00000 25 3PY -0.17966 -0.00000 0.13060 -0.00000 -0.00000 26 3PZ -0.00000 0.00000 -0.00000 0.15984 0.33501 27 4XX 0.01402 0.00000 -0.00677 -0.26660 -0.19343 28 4YY -0.01402 -0.00000 0.00677 -0.26660 -0.19343 29 4ZZ 0.00000 -0.00000 -0.00000 -0.32967 -0.31723 30 4XY 0.00000 0.00782 0.00000 -0.00000 0.00000 31 4XZ 0.00000 0.09052 0.00000 -0.00000 0.00000 32 4YZ 0.02163 0.00000 -0.09052 0.00000 -0.00000 33 4 H 1S 0.21892 -0.71651 0.41368 -0.70511 0.15869 34 2S 0.24617 1.43464 -0.82829 0.16099 -1.25171 35 5 H 1S 0.21892 0.71651 0.41368 -0.70511 0.15869 36 2S 0.24617 -1.43464 -0.82829 0.16099 -1.25171 21 22 23 24 25 V V V V V Eigenvalues -- 1.17160 1.26250 1.26250 1.52268 1.52268 1 1 C 1S 0.06348 -0.00000 0.00000 -0.00000 -0.00000 2 2S 0.86055 0.00000 0.00000 -0.00000 0.00000 3 2PX 0.00000 -0.00282 -0.00000 -0.18727 0.00000 4 2PY -0.00000 0.00000 -0.00282 -0.00000 -0.18727 5 2PZ 0.15305 -0.00000 0.00000 0.00000 -0.00000 6 3S -2.04786 -0.00000 0.00000 0.00000 -0.00000 7 3PX -0.00000 -0.51096 -0.00000 0.28629 -0.00000 8 3PY 0.00000 0.00000 -0.51096 0.00000 0.28629 9 3PZ -0.00671 0.00000 0.00000 -0.00000 0.00000 10 4XX -0.00561 0.00000 -0.19732 -0.00000 -0.29661 11 4YY -0.00561 -0.00000 0.19732 0.00000 0.29661 12 4ZZ 0.23446 0.00000 0.00000 -0.00000 0.00000 13 4XY 0.00000 -0.22785 -0.00000 -0.34249 0.00000 14 4XZ 0.00000 0.17457 0.00000 0.60520 -0.00000 15 4YZ -0.00000 -0.00000 0.17457 0.00000 0.60520 16 2 H 1S 0.20697 -0.00000 0.13797 0.00000 0.10282 17 2S 0.37354 -0.00000 0.13599 -0.00000 -0.22858 18 3 F 1S -0.05640 0.00000 0.00000 -0.00000 -0.00000 19 2S -0.96462 0.00000 -0.00000 -0.00000 0.00000 20 2PX 0.00000 -0.88618 -0.00000 0.22087 -0.00000 21 2PY 0.00000 0.00000 -0.88618 0.00000 0.22087 22 2PZ -0.66696 -0.00000 -0.00000 0.00000 0.00000 23 3S 2.15143 -0.00000 -0.00000 0.00000 -0.00000 24 3PX -0.00000 1.08212 0.00000 -0.43007 0.00000 25 3PY -0.00000 -0.00000 1.08212 -0.00000 -0.43007 26 3PZ 0.76109 0.00000 0.00000 -0.00000 0.00000 27 4XX -0.50694 0.00000 -0.04299 -0.00000 -0.08437 28 4YY -0.50694 -0.00000 0.04299 0.00000 0.08437 29 4ZZ -0.36086 0.00000 0.00000 -0.00000 0.00000 30 4XY -0.00000 -0.04964 -0.00000 -0.09742 0.00000 31 4XZ -0.00000 -0.00436 -0.00000 -0.52744 0.00000 32 4YZ 0.00000 0.00000 -0.00436 -0.00000 -0.52744 33 4 H 1S 0.20697 -0.11949 -0.06899 -0.08904 -0.05141 34 2S 0.37354 -0.11777 -0.06799 0.19796 0.11429 35 5 H 1S 0.20697 0.11949 -0.06899 0.08904 -0.05141 36 2S 0.37354 0.11777 -0.06799 -0.19796 0.11429 26 27 28 29 30 V V V V V Eigenvalues -- 1.80105 1.83333 1.83333 2.08460 2.18256 1 1 C 1S 0.05396 0.00000 0.00000 0.00619 0.00000 2 2S 0.79332 0.00000 0.00000 -0.18673 -0.00000 3 2PX 0.00000 -0.04222 -0.00000 -0.00000 -0.16118 4 2PY -0.00000 0.00000 -0.04222 0.00000 -0.00000 5 2PZ -0.09773 -0.00000 -0.00000 -0.15519 -0.00000 6 3S -2.88338 -0.00000 -0.00000 -0.01837 0.00000 7 3PX -0.00000 -0.37785 -0.00000 0.00000 -0.60846 8 3PY 0.00000 0.00000 -0.37785 0.00000 -0.00000 9 3PZ -0.76121 -0.00000 -0.00000 0.42429 0.00000 10 4XX 0.05154 -0.00000 0.24615 -0.50527 0.00000 11 4YY 0.05154 0.00000 -0.24615 -0.50526 -0.00000 12 4ZZ -0.13344 -0.00000 -0.00000 0.90472 0.00000 13 4XY 0.00000 0.28423 0.00000 -0.00000 0.93694 14 4XZ -0.00000 0.17151 0.00000 -0.00000 0.05679 15 4YZ 0.00000 -0.00000 0.17151 -0.00000 0.00000 16 2 H 1S 0.23641 -0.00000 0.27881 0.27348 0.00000 17 2S 0.35414 -0.00000 0.13919 -0.02064 0.00000 18 3 F 1S -0.10070 -0.00000 -0.00000 0.04026 0.00000 19 2S -1.70534 -0.00000 -0.00000 -0.25317 0.00000 20 2PX -0.00000 -0.07756 -0.00000 0.00000 -0.15842 21 2PY -0.00000 0.00000 -0.07756 0.00000 -0.00000 22 2PZ 0.39402 0.00000 0.00000 0.43226 0.00000 23 3S 4.06536 0.00000 0.00000 -0.09825 -0.00000 24 3PX 0.00000 0.13873 0.00000 -0.00000 0.33942 25 3PY -0.00000 -0.00000 0.13873 -0.00000 0.00000 26 3PZ -1.15805 -0.00000 -0.00000 -0.23178 0.00000 27 4XX -0.35324 -0.00000 0.79564 -0.12773 -0.00000 28 4YY -0.35324 0.00000 -0.79564 -0.12773 0.00000 29 4ZZ -1.09736 -0.00000 -0.00000 0.23481 0.00000 30 4XY -0.00000 0.91872 0.00000 0.00000 -0.37900 31 4XZ 0.00000 -0.15549 -0.00000 0.00000 -0.41285 32 4YZ 0.00000 0.00000 -0.15549 0.00000 -0.00000 33 4 H 1S 0.23641 -0.24145 -0.13940 0.27348 -0.58165 34 2S 0.35414 -0.12055 -0.06960 -0.02064 -0.01354 35 5 H 1S 0.23641 0.24145 -0.13940 0.27348 0.58165 36 2S 0.35414 0.12055 -0.06960 -0.02064 0.01354 31 32 33 34 35 V V V V V Eigenvalues -- 2.18256 2.43057 2.43057 2.97884 4.04029 1 1 C 1S 0.00000 0.00000 0.00000 0.08830 -0.08060 2 2S -0.00000 -0.00000 -0.00000 -0.68335 0.73196 3 2PX 0.00000 0.01512 -0.00000 0.00000 0.00000 4 2PY -0.16118 0.00000 0.01512 -0.00000 -0.00000 5 2PZ -0.00000 -0.00000 -0.00000 -0.99106 -0.36207 6 3S 0.00000 -0.00000 -0.00000 -1.37734 -1.62690 7 3PX 0.00000 0.18998 -0.00000 -0.00000 -0.00000 8 3PY -0.60846 0.00000 0.18998 0.00000 -0.00000 9 3PZ 0.00000 -0.00000 -0.00000 -0.56494 -0.90626 10 4XX 0.81141 0.00000 0.23244 0.56648 -0.28116 11 4YY -0.81141 -0.00000 -0.23244 0.56648 -0.28116 12 4ZZ 0.00000 -0.00000 -0.00000 -0.83486 -0.63298 13 4XY -0.00000 0.26839 -0.00000 -0.00000 -0.00000 14 4XZ -0.00000 0.89857 -0.00000 -0.00000 -0.00000 15 4YZ 0.05679 0.00000 0.89857 -0.00000 -0.00000 16 2 H 1S 0.67163 0.00000 0.32734 -0.02739 0.16407 17 2S 0.01564 -0.00000 -0.23236 0.16402 0.06403 18 3 F 1S 0.00000 -0.00000 -0.00000 0.00111 -0.64775 19 2S 0.00000 -0.00000 -0.00000 -1.09338 -1.95274 20 2PX 0.00000 0.13212 -0.00000 -0.00000 -0.00000 21 2PY -0.15842 0.00000 0.13212 -0.00000 -0.00000 22 2PZ 0.00000 0.00000 0.00000 0.19382 0.28280 23 3S -0.00000 0.00000 0.00000 2.24969 8.27520 24 3PX -0.00000 -0.35366 0.00000 0.00000 0.00000 25 3PY 0.33942 -0.00000 -0.35366 0.00000 0.00000 26 3PZ 0.00000 -0.00000 -0.00000 -1.45696 -1.26291 27 4XX -0.32822 -0.00000 -0.07273 -0.53158 -2.74608 28 4YY 0.32823 0.00000 0.07273 -0.53158 -2.74608 29 4ZZ 0.00000 -0.00000 -0.00000 1.15060 -2.07522 30 4XY 0.00000 -0.08398 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.83122 -0.00000 -0.00000 0.00000 32 4YZ -0.41285 0.00000 0.83122 -0.00000 -0.00000 33 4 H 1S -0.33582 -0.28349 -0.16367 -0.02739 0.16407 34 2S -0.00782 0.20123 0.11618 0.16402 0.06403 35 5 H 1S -0.33582 0.28349 -0.16367 -0.02739 0.16407 36 2S -0.00782 -0.20123 0.11618 0.16402 0.06403 36 V Eigenvalues -- 4.21350 1 1 C 1S -0.47323 2 2S 2.79297 3 2PX 0.00000 4 2PY 0.00000 5 2PZ -0.18689 6 3S 2.36949 7 3PX -0.00000 8 3PY -0.00000 9 3PZ -0.08655 10 4XX -1.78984 11 4YY -1.78984 12 4ZZ -2.07634 13 4XY -0.00000 14 4XZ -0.00000 15 4YZ 0.00000 16 2 H 1S 0.10480 17 2S -0.52049 18 3 F 1S 0.14489 19 2S 0.32662 20 2PX 0.00000 21 2PY 0.00000 22 2PZ -0.09426 23 3S -1.74726 24 3PX 0.00000 25 3PY -0.00000 26 3PZ -0.13739 27 4XX 0.49583 28 4YY 0.49583 29 4ZZ 0.96088 30 4XY 0.00000 31 4XZ -0.00000 32 4YZ 0.00000 33 4 H 1S 0.10480 34 2S -0.52049 35 5 H 1S 0.10480 36 2S -0.52049 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04924 2 2S -0.05959 0.32040 3 2PX 0.00000 -0.00000 0.44365 4 2PY -0.00000 -0.00000 0.00000 0.44365 5 2PZ 0.02487 -0.04224 -0.00000 -0.00000 0.27480 6 3S -0.15643 0.26511 -0.00000 0.00000 -0.06696 7 3PX 0.00000 -0.00000 0.16825 0.00000 0.00000 8 3PY -0.00000 0.00000 -0.00000 0.16825 0.00000 9 3PZ 0.02118 -0.03811 0.00000 0.00000 0.08810 10 4XX -0.01894 0.00060 0.00000 -0.01767 -0.01226 11 4YY -0.01894 0.00060 0.00000 0.01767 -0.01226 12 4ZZ -0.01422 -0.00665 0.00000 -0.00000 0.02724 13 4XY 0.00000 0.00000 -0.02040 0.00000 -0.00000 14 4XZ -0.00000 0.00000 -0.01735 0.00000 0.00000 15 4YZ 0.00000 -0.00000 0.00000 -0.01735 -0.00000 16 2 H 1S -0.05681 0.11319 0.00000 0.26675 -0.07284 17 2S -0.01046 0.03064 0.00000 0.23296 -0.04762 18 3 F 1S 0.00128 0.00451 -0.00000 0.00000 -0.01691 19 2S -0.00703 -0.00249 -0.00000 0.00000 0.07222 20 2PX 0.00000 0.00000 -0.01161 -0.00000 0.00000 21 2PY -0.00000 -0.00000 -0.00000 -0.01161 0.00000 22 2PZ 0.06606 -0.14283 -0.00000 0.00000 -0.36097 23 3S 0.03048 -0.07352 0.00000 -0.00000 -0.05963 24 3PX 0.00000 0.00000 -0.03322 -0.00000 -0.00000 25 3PY 0.00000 -0.00000 -0.00000 -0.03322 0.00000 26 3PZ 0.03878 -0.08081 -0.00000 0.00000 -0.21826 27 4XX -0.00126 0.00221 -0.00000 -0.00094 0.01129 28 4YY -0.00126 0.00221 -0.00000 0.00094 0.01129 29 4ZZ -0.01231 0.02019 -0.00000 0.00000 0.02900 30 4XY -0.00000 0.00000 -0.00108 0.00000 -0.00000 31 4XZ -0.00000 0.00000 -0.00794 0.00000 0.00000 32 4YZ -0.00000 0.00000 0.00000 -0.00794 0.00000 33 4 H 1S -0.05681 0.11319 -0.23102 -0.13338 -0.07284 34 2S -0.01046 0.03064 -0.20175 -0.11648 -0.04762 35 5 H 1S -0.05681 0.11319 0.23102 -0.13338 -0.07284 36 2S -0.01046 0.03064 0.20175 -0.11648 -0.04762 6 7 8 9 10 6 3S 0.23138 7 3PX -0.00000 0.07366 8 3PY 0.00000 0.00000 0.07366 9 3PZ -0.04068 0.00000 0.00000 0.03070 10 4XX 0.00324 -0.00000 -0.00643 -0.00376 0.00147 11 4YY 0.00324 0.00000 0.00643 -0.00376 0.00005 12 4ZZ -0.00862 0.00000 -0.00000 0.00849 -0.00116 13 4XY 0.00000 -0.00743 0.00000 -0.00000 -0.00000 14 4XZ 0.00000 -0.00285 0.00000 0.00000 -0.00000 15 4YZ 0.00000 -0.00000 -0.00285 -0.00000 0.00079 16 2 H 1S 0.10218 0.00000 0.09337 -0.03148 -0.00772 17 2S 0.02991 0.00000 0.07169 -0.01740 -0.00777 18 3 F 1S 0.02157 -0.00000 0.00000 0.00053 0.00302 19 2S -0.04839 0.00000 0.00000 0.00623 -0.00806 20 2PX -0.00000 0.08897 0.00000 0.00000 -0.00000 21 2PY 0.00000 -0.00000 0.08897 0.00000 0.00300 22 2PZ -0.08562 -0.00000 -0.00000 -0.10385 0.01516 23 3S -0.09585 0.00000 -0.00000 -0.03034 -0.00258 24 3PX -0.00000 0.05311 -0.00000 0.00000 -0.00000 25 3PY 0.00000 -0.00000 0.05311 0.00000 0.00311 26 3PZ -0.04792 -0.00000 -0.00000 -0.06352 0.00906 27 4XX 0.00032 -0.00000 -0.00030 0.00322 -0.00050 28 4YY 0.00032 -0.00000 0.00030 0.00322 -0.00057 29 4ZZ 0.01289 0.00000 0.00000 0.00708 -0.00138 30 4XY 0.00000 -0.00035 0.00000 -0.00000 -0.00000 31 4XZ 0.00000 -0.00590 0.00000 -0.00000 -0.00000 32 4YZ -0.00000 -0.00000 -0.00590 -0.00000 0.00024 33 4 H 1S 0.10218 -0.08086 -0.04668 -0.03148 0.00853 34 2S 0.02991 -0.06209 -0.03585 -0.01740 0.00682 35 5 H 1S 0.10218 0.08086 -0.04668 -0.03148 0.00853 36 2S 0.02991 0.06209 -0.03585 -0.01740 0.00682 11 12 13 14 15 11 4YY 0.00147 12 4ZZ -0.00116 0.00313 13 4XY -0.00000 -0.00000 0.00095 14 4XZ -0.00000 -0.00000 0.00092 0.00209 15 4YZ -0.00079 0.00000 -0.00000 -0.00000 0.00209 16 2 H 1S 0.01395 -0.00775 0.00000 0.00000 -0.01339 17 2S 0.01168 -0.00466 0.00000 0.00000 -0.01542 18 3 F 1S 0.00302 -0.00612 -0.00000 -0.00000 0.00000 19 2S -0.00806 0.01906 -0.00000 0.00000 0.00000 20 2PX -0.00000 0.00000 0.00346 0.03582 0.00000 21 2PY -0.00300 0.00000 -0.00000 -0.00000 0.03582 22 2PZ 0.01516 -0.03189 0.00000 -0.00000 0.00000 23 3S -0.00258 0.00758 -0.00000 -0.00000 -0.00000 24 3PX -0.00000 0.00000 0.00359 0.02619 0.00000 25 3PY -0.00311 0.00000 -0.00000 -0.00000 0.02619 26 3PZ 0.00906 -0.01912 0.00000 -0.00000 0.00000 27 4XX -0.00057 0.00116 0.00000 0.00000 0.00006 28 4YY -0.00050 0.00116 0.00000 0.00000 -0.00006 29 4ZZ -0.00138 0.00295 0.00000 0.00000 0.00000 30 4XY 0.00000 -0.00000 0.00005 0.00007 -0.00000 31 4XZ -0.00000 0.00000 0.00027 -0.00078 -0.00000 32 4YZ -0.00024 0.00000 0.00000 -0.00000 -0.00078 33 4 H 1S -0.00230 -0.00775 0.01083 0.01159 0.00669 34 2S -0.00291 -0.00466 0.00973 0.01336 0.00771 35 5 H 1S -0.00230 -0.00775 -0.01083 -0.01159 0.00669 36 2S -0.00291 -0.00466 -0.00973 -0.01336 0.00771 16 17 18 19 20 16 2 H 1S 0.21951 17 2S 0.17348 0.16064 18 3 F 1S 0.00519 -0.00139 2.08529 19 2S -0.01585 -0.00194 -0.20860 0.54718 20 2PX -0.00000 0.00000 0.00000 0.00000 0.88474 21 2PY -0.08080 -0.16386 0.00000 0.00000 0.00000 22 2PZ 0.03032 0.05017 -0.03734 0.02734 0.00000 23 3S -0.01106 0.01507 -0.23331 0.56149 -0.00000 24 3PX -0.00000 0.00000 0.00000 0.00000 0.62328 25 3PY -0.07193 -0.12847 0.00000 0.00000 -0.00000 26 3PZ 0.02015 0.03092 -0.02514 0.02592 0.00000 27 4XX -0.00229 -0.00219 -0.01791 0.00584 0.00000 28 4YY -0.00108 -0.00102 -0.01791 0.00584 0.00000 29 4ZZ 0.00049 -0.00303 -0.02238 0.01638 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00063 31 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.02719 32 4YZ -0.00249 0.00072 -0.00000 -0.00000 -0.00000 33 4 H 1S -0.03032 -0.05638 0.00519 -0.01585 0.06998 34 2S -0.05638 -0.06506 -0.00139 -0.00194 0.14191 35 5 H 1S -0.03032 -0.05638 0.00519 -0.01585 -0.06998 36 2S -0.05638 -0.06506 -0.00139 -0.00194 -0.14191 21 22 23 24 25 21 2PY 0.88474 22 2PZ -0.00000 0.63250 23 3S -0.00000 0.27183 0.67128 24 3PX 0.00000 0.00000 -0.00000 0.44050 25 3PY 0.62328 0.00000 -0.00000 -0.00000 0.44050 26 3PZ 0.00000 0.38117 0.17303 0.00000 0.00000 27 4XX 0.00054 -0.01663 -0.00038 0.00000 0.00043 28 4YY -0.00054 -0.01663 -0.00038 0.00000 -0.00043 29 4ZZ 0.00000 -0.05197 -0.00398 0.00000 0.00000 30 4XY -0.00000 0.00000 0.00000 0.00050 -0.00000 31 4XZ -0.00000 -0.00000 0.00000 -0.01869 -0.00000 32 4YZ -0.02719 -0.00000 0.00000 0.00000 -0.01869 33 4 H 1S 0.04040 0.03032 -0.01106 0.06229 0.03596 34 2S 0.08193 0.05017 0.01507 0.11126 0.06423 35 5 H 1S 0.04040 0.03032 -0.01106 -0.06229 0.03596 36 2S 0.08193 0.05017 0.01507 -0.11126 0.06423 26 27 28 29 30 26 3PZ 0.22996 27 4XX -0.00994 0.00066 28 4YY -0.00994 0.00066 0.00066 29 4ZZ -0.03085 0.00169 0.00169 0.00533 30 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 31 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 32 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 33 4 H 1S 0.02015 -0.00138 -0.00199 0.00049 0.00061 34 2S 0.03092 -0.00131 -0.00190 -0.00303 0.00058 35 5 H 1S 0.02015 -0.00138 -0.00199 0.00049 -0.00061 36 2S 0.03092 -0.00131 -0.00190 -0.00303 -0.00058 31 32 33 34 35 31 4XZ 0.00099 32 4YZ -0.00000 0.00099 33 4 H 1S 0.00215 0.00124 0.21951 34 2S -0.00062 -0.00036 0.17348 0.16064 35 5 H 1S -0.00215 0.00124 -0.03032 -0.05638 0.21951 36 2S 0.00062 -0.00036 -0.05638 -0.06506 0.17348 36 36 2S 0.16064 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04924 2 2S -0.01305 0.32040 3 2PX 0.00000 0.00000 0.44365 4 2PY 0.00000 0.00000 0.00000 0.44365 5 2PZ 0.00000 0.00000 -0.00000 0.00000 0.27480 6 3S -0.02882 0.21534 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09586 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00000 0.09586 -0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00000 0.05019 10 4XX -0.00150 0.00043 0.00000 0.00000 0.00000 11 4YY -0.00150 0.00043 0.00000 0.00000 0.00000 12 4ZZ -0.00112 -0.00472 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00181 0.03053 0.00000 0.09179 0.00893 17 2S -0.00096 0.01450 0.00000 0.05829 0.00425 18 3 F 1S 0.00000 0.00003 0.00000 -0.00000 -0.00031 19 2S -0.00000 -0.00019 0.00000 -0.00000 0.00997 20 2PX 0.00000 0.00000 -0.00039 -0.00000 0.00000 21 2PY -0.00000 -0.00000 -0.00000 -0.00039 0.00000 22 2PZ -0.00013 0.01343 -0.00000 0.00000 0.05535 23 3S 0.00096 -0.01742 0.00000 0.00000 -0.01683 24 3PX 0.00000 0.00000 -0.00599 -0.00000 -0.00000 25 3PY 0.00000 -0.00000 -0.00000 -0.00599 0.00000 26 3PZ -0.00355 0.03510 -0.00000 0.00000 0.08187 27 4XX -0.00000 0.00018 0.00000 0.00000 0.00146 28 4YY -0.00000 0.00018 -0.00000 0.00000 0.00146 29 4ZZ -0.00053 0.00629 0.00000 -0.00000 0.01150 30 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 31 4XZ -0.00000 0.00000 0.00131 -0.00000 0.00000 32 4YZ 0.00000 -0.00000 -0.00000 0.00131 -0.00000 33 4 H 1S -0.00181 0.03053 0.06884 0.02295 0.00893 34 2S -0.00096 0.01450 0.04371 0.01457 0.00425 35 5 H 1S -0.00181 0.03053 0.06884 0.02295 0.00893 36 2S -0.00096 0.01450 0.04371 0.01457 0.00425 6 7 8 9 10 6 3S 0.23138 7 3PX 0.00000 0.07366 8 3PY 0.00000 0.00000 0.07366 9 3PZ 0.00000 0.00000 -0.00000 0.03070 10 4XX 0.00204 0.00000 0.00000 0.00000 0.00147 11 4YY 0.00204 0.00000 0.00000 0.00000 0.00002 12 4ZZ -0.00543 0.00000 0.00000 0.00000 -0.00039 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 H 1S 0.03826 0.00000 0.04525 0.00544 -0.00089 17 2S 0.02099 0.00000 0.03941 0.00341 -0.00271 18 3 F 1S 0.00069 -0.00000 -0.00000 0.00004 0.00000 19 2S -0.00916 -0.00000 -0.00000 0.00223 -0.00012 20 2PX 0.00000 0.00808 0.00000 0.00000 -0.00000 21 2PY 0.00000 -0.00000 0.00808 0.00000 0.00000 22 2PZ 0.00835 -0.00000 -0.00000 0.01007 -0.00034 23 3S -0.03946 0.00000 0.00000 -0.01823 -0.00034 24 3PX 0.00000 0.02040 -0.00000 0.00000 -0.00000 25 3PY 0.00000 -0.00000 0.02040 -0.00000 0.00000 26 3PZ 0.01977 -0.00000 0.00000 0.01385 -0.00256 27 4XX 0.00008 -0.00000 0.00000 0.00139 -0.00003 28 4YY 0.00008 -0.00000 -0.00000 0.00139 -0.00001 29 4ZZ 0.00439 -0.00000 -0.00000 0.00299 -0.00019 30 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 31 4XZ 0.00000 0.00093 -0.00000 -0.00000 -0.00000 32 4YZ 0.00000 0.00000 0.00093 0.00000 -0.00000 33 4 H 1S 0.03826 0.03394 0.01131 0.00544 0.00289 34 2S 0.02099 0.02956 0.00985 0.00341 0.00275 35 5 H 1S 0.03826 0.03394 0.01131 0.00544 0.00289 36 2S 0.02099 0.02956 0.00985 0.00341 0.00275 11 12 13 14 15 11 4YY 0.00147 12 4ZZ -0.00039 0.00313 13 4XY -0.00000 -0.00000 0.00095 14 4XZ -0.00000 -0.00000 -0.00000 0.00209 15 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00209 16 2 H 1S 0.00576 -0.00119 0.00000 -0.00000 0.00246 17 2S 0.00492 -0.00167 0.00000 0.00000 0.00068 18 3 F 1S 0.00000 -0.00012 -0.00000 -0.00000 -0.00000 19 2S -0.00012 0.00341 -0.00000 0.00000 -0.00000 20 2PX 0.00000 0.00000 -0.00000 0.00246 0.00000 21 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00246 22 2PZ -0.00034 0.00710 -0.00000 -0.00000 0.00000 23 3S -0.00034 0.00249 -0.00000 -0.00000 0.00000 24 3PX 0.00000 0.00000 -0.00000 0.00574 0.00000 25 3PY -0.00000 0.00000 -0.00000 -0.00000 0.00574 26 3PZ -0.00256 0.00874 -0.00000 0.00000 0.00000 27 4XX -0.00001 0.00016 0.00000 0.00000 -0.00000 28 4YY -0.00003 0.00016 0.00000 0.00000 -0.00000 29 4ZZ -0.00019 0.00140 0.00000 -0.00000 -0.00000 30 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 31 4XZ -0.00000 -0.00000 0.00000 0.00023 0.00000 32 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00023 33 4 H 1S -0.00044 -0.00119 0.00242 0.00185 0.00062 34 2S -0.00107 -0.00167 0.00052 0.00051 0.00017 35 5 H 1S -0.00044 -0.00119 0.00242 0.00185 0.00062 36 2S -0.00107 -0.00167 0.00052 0.00051 0.00017 16 17 18 19 20 16 2 H 1S 0.21951 17 2S 0.11420 0.16064 18 3 F 1S 0.00000 -0.00001 2.08529 19 2S -0.00002 -0.00012 -0.05096 0.54718 20 2PX -0.00000 0.00000 0.00000 0.00000 0.88474 21 2PY -0.00011 -0.00367 0.00000 0.00000 0.00000 22 2PZ -0.00007 -0.00191 0.00000 0.00000 0.00000 23 3S -0.00030 0.00260 -0.04004 0.42870 0.00000 24 3PX -0.00000 0.00000 0.00000 0.00000 0.31134 25 3PY -0.00294 -0.01606 0.00000 0.00000 -0.00000 26 3PZ -0.00140 -0.00656 0.00000 0.00000 0.00000 27 4XX -0.00001 -0.00019 -0.00041 0.00261 0.00000 28 4YY -0.00001 -0.00011 -0.00041 0.00261 0.00000 29 4ZZ 0.00001 -0.00041 -0.00052 0.00733 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 32 4YZ 0.00004 -0.00004 0.00000 0.00000 0.00000 33 4 H 1S -0.00054 -0.00829 0.00000 -0.00002 -0.00008 34 2S -0.00829 -0.02589 -0.00001 -0.00012 -0.00276 35 5 H 1S -0.00054 -0.00829 0.00000 -0.00002 -0.00008 36 2S -0.00829 -0.02589 -0.00001 -0.00012 -0.00276 21 22 23 24 25 21 2PY 0.88474 22 2PZ 0.00000 0.63250 23 3S 0.00000 0.00000 0.67128 24 3PX 0.00000 0.00000 0.00000 0.44050 25 3PY 0.31134 -0.00000 0.00000 -0.00000 0.44050 26 3PZ -0.00000 0.19040 0.00000 0.00000 -0.00000 27 4XX 0.00000 0.00000 -0.00027 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00027 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00282 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 33 4 H 1S -0.00003 -0.00007 -0.00030 -0.00220 -0.00073 34 2S -0.00092 -0.00191 0.00260 -0.01204 -0.00401 35 5 H 1S -0.00003 -0.00007 -0.00030 -0.00220 -0.00073 36 2S -0.00092 -0.00191 0.00260 -0.01204 -0.00401 26 27 28 29 30 26 3PZ 0.22996 27 4XX 0.00000 0.00066 28 4YY 0.00000 0.00022 0.00066 29 4ZZ 0.00000 0.00056 0.00056 0.00533 30 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 31 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 32 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 33 4 H 1S -0.00140 -0.00001 -0.00001 0.00001 0.00000 34 2S -0.00656 -0.00013 -0.00017 -0.00041 0.00001 35 5 H 1S -0.00140 -0.00001 -0.00001 0.00001 0.00000 36 2S -0.00656 -0.00013 -0.00017 -0.00041 0.00001 31 32 33 34 35 31 4XZ 0.00099 32 4YZ -0.00000 0.00099 33 4 H 1S 0.00003 0.00001 0.21951 34 2S -0.00003 -0.00001 0.11420 0.16064 35 5 H 1S 0.00003 0.00001 -0.00054 -0.00829 0.21951 36 2S -0.00003 -0.00001 -0.00829 -0.02589 0.11420 36 36 2S 0.16064 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.69150 3 2PX 0.75955 4 2PY 0.75955 5 2PZ 0.50901 6 3S 0.57904 7 3PX 0.32593 8 3PY 0.32593 9 3PZ 0.12116 10 4XX 0.00614 11 4YY 0.00614 12 4ZZ 0.00585 13 4XY 0.00684 14 4XZ 0.01524 15 4YZ 0.01524 16 2 H 1S 0.53580 17 2S 0.32112 18 3 F 1S 1.99324 19 2S 0.94308 20 2PX 1.20056 21 2PY 1.20056 22 2PZ 0.91046 23 3S 0.97431 24 3PX 0.74348 25 3PY 0.74348 26 3PZ 0.54715 27 4XX 0.00612 28 4YY 0.00612 29 4ZZ 0.03489 30 4XY 0.00003 31 4XZ 0.00347 32 4YZ 0.00347 33 4 H 1S 0.53580 34 2S 0.32112 35 5 H 1S 0.53580 36 2S 0.32112 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.762896 0.365644 0.258982 0.365644 0.365644 2 H 0.365644 0.608550 -0.031268 -0.043005 -0.043005 3 F 0.258982 -0.031268 9.145264 -0.031268 -0.031268 4 H 0.365644 -0.043005 -0.031268 0.608550 -0.043005 5 H 0.365644 -0.043005 -0.031268 -0.043005 0.608550 Mulliken charges: 1 1 C -0.118811 2 H 0.143085 3 F -0.310443 4 H 0.143085 5 H 0.143085 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310443 3 F -0.310443 Electronic spatial extent (au): = 75.1560 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.7153 Tot= 1.7153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6872 YY= -11.6872 ZZ= -12.0131 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1086 YY= 0.1086 ZZ= -0.2173 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.4449 ZZZ= 4.9504 XYY= -0.0000 XXY= -0.4449 XXZ= 1.4847 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.4847 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.3896 YYYY= -16.3896 ZZZZ= -49.6342 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5199 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.4632 XXZZ= -10.8688 YYZZ= -10.8688 XXYZ= 0.5199 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.725810821388D+01 E-N=-4.050792671113D+02 KE= 1.387141394057D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.665601 37.083464 2 O -10.254969 15.885286 3 O -1.172809 3.623141 4 O -0.695341 1.752944 5 O -0.475672 2.578405 6 O -0.471960 1.623176 7 O -0.471960 1.623176 8 O -0.332516 2.593738 9 O -0.332516 2.593739 10 V 0.105761 1.017752 11 V 0.132085 2.210992 12 V 0.164576 1.020905 13 V 0.164576 1.020905 14 V 0.517319 2.658485 15 V 0.548226 1.675888 16 V 0.548226 1.675888 17 V 0.842106 2.535742 18 V 0.842106 2.535742 19 V 0.850901 2.369688 20 V 0.956314 2.391721 21 V 1.171603 3.330451 22 V 1.262499 4.428160 23 V 1.262499 4.428159 24 V 1.522680 2.721884 25 V 1.522680 2.721884 26 V 1.801049 3.383850 27 V 1.833327 2.834726 28 V 1.833327 2.834726 29 V 2.084598 4.143714 30 V 2.182562 3.538274 31 V 2.182562 3.538274 32 V 2.430572 3.679640 33 V 2.430572 3.679640 34 V 2.978844 5.453255 35 V 4.040289 11.408033 36 V 4.213502 10.165883 Total kinetic energy from orbitals= 1.387141394057D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CH3F Storage needed: 4116 in NPA, 5332 in NBO ( 104857425 available) GSVD: LWork= 854 too small for GESVD, short by 186 words or 186 for optimal perf. GSVD: LWork= 656 too small for GESVD, short by 672 words or 672 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.15811 2 C 1 S Val( 2S) 1.11248 -0.29455 3 C 1 S Ryd( 3S) 0.00244 1.00659 4 C 1 S Ryd( 4S) 0.00004 4.11626 5 C 1 px Val( 2p) 1.20935 -0.09561 6 C 1 px Ryd( 3p) 0.00073 0.56813 7 C 1 py Val( 2p) 1.20935 -0.09561 8 C 1 py Ryd( 3p) 0.00073 0.56813 9 C 1 pz Val( 2p) 0.63879 -0.07871 10 C 1 pz Ryd( 3p) 0.00412 0.54233 11 C 1 dxy Ryd( 3d) 0.00069 1.99031 12 C 1 dxz Ryd( 3d) 0.00162 1.93730 13 C 1 dyz Ryd( 3d) 0.00162 1.93730 14 C 1 dx2y2 Ryd( 3d) 0.00069 1.99031 15 C 1 dz2 Ryd( 3d) 0.00141 2.21303 16 H 2 S Val( 1S) 0.81248 0.05049 17 H 2 S Ryd( 2S) 0.00114 0.61244 18 F 3 S Cor( 1S) 1.99996 -24.42894 19 F 3 S Val( 2S) 1.84950 -1.22254 20 F 3 S Ryd( 3S) 0.00013 2.49988 21 F 3 S Ryd( 4S) 0.00000 3.00679 22 F 3 px Val( 2p) 1.96906 -0.36811 23 F 3 px Ryd( 3p) 0.00030 1.32893 24 F 3 py Val( 2p) 1.96906 -0.36811 25 F 3 py Ryd( 3p) 0.00030 1.32893 26 F 3 pz Val( 2p) 1.58205 -0.37345 27 F 3 pz Ryd( 3p) 0.00006 1.74341 28 F 3 dxy Ryd( 3d) 0.00001 1.87350 29 F 3 dxz Ryd( 3d) 0.00147 2.01986 30 F 3 dyz Ryd( 3d) 0.00147 2.01986 31 F 3 dx2y2 Ryd( 3d) 0.00001 1.87350 32 F 3 dz2 Ryd( 3d) 0.00239 2.48261 33 H 4 S Val( 1S) 0.81248 0.05049 34 H 4 S Ryd( 2S) 0.00114 0.61244 35 H 5 S Val( 1S) 0.81248 0.05049 36 H 5 S Ryd( 2S) 0.00114 0.61244 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18339 1.99934 4.16997 0.01408 6.18339 H 2 0.18639 0.00000 0.81248 0.00114 0.81361 F 3 -0.37577 1.99996 7.36967 0.00614 9.37577 H 4 0.18639 0.00000 0.81248 0.00114 0.81361 H 5 0.18639 0.00000 0.81248 0.00114 0.81361 ======================================================================= * Total * -0.00000 3.99930 13.97708 0.02363 18.00000 Natural Population -------------------------------------------------------- Core 3.99930 ( 99.9824% of 4) Valence 13.97708 ( 99.8363% of 14) Natural Minimal Basis 17.97637 ( 99.8687% of 18) Natural Rydberg Basis 0.02363 ( 0.1313% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.06)3p( 0.01)3d( 0.01) H 2 1S( 0.81) F 3 [core]2S( 1.85)2p( 5.52)3d( 0.01) H 4 1S( 0.81) H 5 1S( 0.81) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.93008 0.06992 2 4 0 3 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99930 ( 99.982% of 4) Valence Lewis 13.93078 ( 99.506% of 14) ================== ============================ Total Lewis 17.93008 ( 99.612% of 18) ----------------------------------------------------- Valence non-Lewis 0.05804 ( 0.322% of 18) Rydberg non-Lewis 0.01188 ( 0.066% of 18) ================== ============================ Total non-Lewis 0.06992 ( 0.388% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99859) BD ( 1) C 1 - H 2 ( 59.90%) 0.7740* C 1 s( 26.74%)p 2.74( 73.18%)d 0.00( 0.08%) 0.0001 0.5171 0.0079 0.0008 0.0000 -0.0000 0.8161 -0.0050 -0.2564 0.0032 -0.0000 -0.0000 -0.0168 -0.0194 -0.0120 ( 40.10%) 0.6332* H 2 s(100.00%) 1.0000 0.0032 2. (1.99927) BD ( 1) C 1 - F 3 ( 28.05%) 0.5296* C 1 s( 19.94%)p 4.01( 79.88%)d 0.01( 0.17%) -0.0001 -0.4440 0.0481 0.0050 -0.0000 0.0000 0.0000 0.0000 -0.8924 -0.0492 0.0000 0.0000 0.0000 0.0000 -0.0416 ( 71.95%) 0.8482* F 3 s( 26.12%)p 2.82( 73.73%)d 0.01( 0.15%) 0.0000 -0.5110 0.0077 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8586 -0.0055 0.0000 0.0000 -0.0000 -0.0000 -0.0392 3. (1.99859) BD ( 1) C 1 - H 4 ( 59.90%) 0.7740* C 1 s( 26.74%)p 2.74( 73.18%)d 0.00( 0.08%) 0.0001 0.5171 0.0079 0.0008 -0.7067 0.0043 -0.4080 0.0025 -0.2564 0.0032 0.0168 0.0146 0.0084 0.0097 -0.0120 ( 40.10%) 0.6332* H 4 s(100.00%) 1.0000 0.0032 4. (1.99859) BD ( 1) C 1 - H 5 ( 59.90%) 0.7740* C 1 s( 26.74%)p 2.74( 73.18%)d 0.00( 0.08%) 0.0001 0.5171 0.0079 0.0008 0.7067 -0.0043 -0.4080 0.0025 -0.2564 0.0032 -0.0168 -0.0146 0.0084 0.0097 -0.0120 ( 40.10%) 0.6332* H 5 s(100.00%) 1.0000 0.0032 5. (1.99934) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 6. (1.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 7. (1.99483) LP ( 1) F 3 s( 73.88%)p 0.35( 26.12%)d 0.00( 0.01%) -0.0001 0.8595 0.0032 -0.0001 0.0000 0.0000 0.0000 0.0000 0.5110 -0.0027 0.0000 0.0000 -0.0000 -0.0000 -0.0092 8. (1.97046) LP ( 2) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0024 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0265 0.0000 0.0000 0.0000 9. (1.97046) LP ( 3) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9996 0.0024 -0.0000 -0.0000 0.0000 0.0000 -0.0265 0.0007 -0.0000 10. (0.00375) RY*( 1) C 1 s( 27.68%)p 2.60( 72.10%)d 0.01( 0.22%) -0.0000 0.0275 0.5198 -0.0767 0.0000 -0.0000 -0.0000 0.0000 0.0584 -0.8471 -0.0000 -0.0000 -0.0000 -0.0000 0.0468 11. (0.00195) RY*( 2) C 1 s( 0.00%)p 1.00( 33.79%)d 1.96( 66.21%) 0.0000 0.0000 0.0000 0.0000 0.0162 -0.5810 -0.0000 0.0000 -0.0000 0.0000 0.1354 0.8024 0.0000 0.0000 -0.0000 12. (0.00195) RY*( 3) C 1 s( 0.00%)p 1.00( 33.79%)d 1.96( 66.21%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0162 -0.5810 0.0000 -0.0000 -0.0000 -0.0000 0.8024 0.1354 0.0000 13. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00( 65.63%)d 0.52( 34.37%) 14. (0.00000) RY*( 5) C 1 s( 72.52%)p 0.38( 27.48%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.68%)d99.99( 99.32%) 16. (0.00000) RY*( 7) C 1 s( 99.57%)p 0.00( 0.43%)d 0.00( 0.00%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 65.64%)d 0.52( 34.36%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.68%)d99.99( 99.32%) 19. (0.00000) RY*(10) C 1 s( 0.05%)p 7.11( 0.38%)d99.99( 99.56%) 20. (0.00114) RY*( 1) H 2 s(100.00%) -0.0032 1.0000 21. (0.00038) RY*( 1) F 3 s( 0.00%)p 1.00( 77.00%)d 0.30( 23.00%) 0.0000 0.0000 0.0000 0.0000 0.0101 0.8774 0.0000 0.0000 0.0000 0.0000 0.1275 0.4623 0.0000 0.0000 0.0000 22. (0.00038) RY*( 2) F 3 s( 0.00%)p 1.00( 77.00%)d 0.30( 23.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.8774 -0.0000 -0.0000 0.0000 0.0000 0.4623 0.1275 -0.0000 23. (0.00003) RY*( 3) F 3 s( 79.54%)p 0.10( 7.63%)d 0.16( 12.83%) 24. (0.00000) RY*( 4) F 3 s( 99.86%)p 0.00( 0.00%)d 0.00( 0.14%) 25. (0.00000) RY*( 5) F 3 s( 6.64%)p13.92( 92.42%)d 0.14( 0.94%) 26. (0.00000) RY*( 6) F 3 s( 0.00%)p 1.00( 2.07%)d47.36( 97.93%) 27. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 21.00%)d 3.76( 79.00%) 28. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 21.80%)d 3.59( 78.20%) 29. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 1.27%)d77.59( 98.73%) 30. (0.00001) RY*(10) F 3 s( 13.97%)p 0.01( 0.11%)d 6.15( 85.92%) 31. (0.00114) RY*( 1) H 4 s(100.00%) -0.0032 1.0000 32. (0.00114) RY*( 1) H 5 s(100.00%) -0.0032 1.0000 33. (0.01848) BD*( 1) C 1 - H 2 ( 40.10%) 0.6332* C 1 s( 26.74%)p 2.74( 73.18%)d 0.00( 0.08%) -0.0001 -0.5171 -0.0079 -0.0008 -0.0000 0.0000 -0.8161 0.0050 0.2564 -0.0032 0.0000 0.0000 0.0168 0.0194 0.0120 ( 59.90%) -0.7740* H 2 s(100.00%) -1.0000 -0.0032 34. (0.00260) BD*( 1) C 1 - F 3 ( 71.95%) 0.8482* C 1 s( 19.94%)p 4.01( 79.88%)d 0.01( 0.17%) -0.0001 -0.4440 0.0481 0.0050 -0.0000 0.0000 0.0000 0.0000 -0.8924 -0.0492 0.0000 0.0000 0.0000 0.0000 -0.0416 ( 28.05%) -0.5296* F 3 s( 26.12%)p 2.82( 73.73%)d 0.01( 0.15%) 0.0000 -0.5110 0.0077 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8586 -0.0055 0.0000 0.0000 -0.0000 -0.0000 -0.0392 35. (0.01848) BD*( 1) C 1 - H 4 ( 40.10%) 0.6332* C 1 s( 26.74%)p 2.74( 73.18%)d 0.00( 0.08%) -0.0001 -0.5171 -0.0079 -0.0008 0.7067 -0.0043 0.4080 -0.0025 0.2564 -0.0032 -0.0168 -0.0146 -0.0084 -0.0097 0.0120 ( 59.90%) -0.7740* H 4 s(100.00%) -1.0000 -0.0032 36. (0.01848) BD*( 1) C 1 - H 5 ( 40.10%) 0.6332* C 1 s( 26.74%)p 2.74( 73.18%)d 0.00( 0.08%) -0.0001 -0.5171 -0.0079 -0.0008 -0.7067 0.0043 0.4080 -0.0025 0.2564 -0.0032 0.0168 0.0146 -0.0084 -0.0097 0.0120 ( 59.90%) -0.7740* H 5 s(100.00%) -1.0000 -0.0032 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 109.6 90.0 107.3 90.0 2.3 -- -- -- 3. BD ( 1) C 1 - H 4 109.6 210.0 107.3 210.0 2.3 -- -- -- 4. BD ( 1) C 1 - H 5 109.6 330.0 107.3 330.0 2.3 -- -- -- 7. LP ( 1) F 3 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 34. BD*( 1) C 1 - F 3 0.98 0.76 0.024 3. BD ( 1) C 1 - H 4 / 34. BD*( 1) C 1 - F 3 0.98 0.76 0.024 4. BD ( 1) C 1 - H 5 / 34. BD*( 1) C 1 - F 3 0.98 0.76 0.024 5. CR ( 1) C 1 / 34. BD*( 1) C 1 - F 3 2.64 10.39 0.148 6. CR ( 1) F 3 / 10. RY*( 1) C 1 1.62 25.09 0.180 7. LP ( 1) F 3 / 10. RY*( 1) C 1 4.66 1.67 0.079 8. LP ( 2) F 3 / 11. RY*( 2) C 1 1.22 1.85 0.043 8. LP ( 2) F 3 / 35. BD*( 1) C 1 - H 4 5.40 0.81 0.059 8. LP ( 2) F 3 / 36. BD*( 1) C 1 - H 5 5.40 0.81 0.059 9. LP ( 3) F 3 / 12. RY*( 3) C 1 1.22 1.85 0.043 9. LP ( 3) F 3 / 33. BD*( 1) C 1 - H 2 7.20 0.81 0.068 9. LP ( 3) F 3 / 35. BD*( 1) C 1 - H 4 1.80 0.81 0.034 9. LP ( 3) F 3 / 36. BD*( 1) C 1 - H 5 1.80 0.81 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3F) 1. BD ( 1) C 1 - H 2 1.99859 -0.53097 34(g) 2. BD ( 1) C 1 - F 3 1.99927 -0.90629 3. BD ( 1) C 1 - H 4 1.99859 -0.53097 34(g) 4. BD ( 1) C 1 - H 5 1.99859 -0.53097 34(g) 5. CR ( 1) C 1 1.99934 -10.15787 34(g) 6. CR ( 1) F 3 1.99996 -24.42929 10(v) 7. LP ( 1) F 3 1.99483 -1.01627 10(v) 8. LP ( 2) F 3 1.97046 -0.36907 35(v),36(v),11(v) 9. LP ( 3) F 3 1.97046 -0.36907 33(v),35(v),36(v),12(v) 10. RY*( 1) C 1 0.00375 0.65760 11. RY*( 2) C 1 0.00195 1.48303 12. RY*( 3) C 1 0.00195 1.48303 13. RY*( 4) C 1 0.00000 1.06037 14. RY*( 5) C 1 0.00000 0.92202 15. RY*( 6) C 1 0.00000 1.94702 16. RY*( 7) C 1 0.00000 4.07911 17. RY*( 8) C 1 0.00000 1.06042 18. RY*( 9) C 1 0.00000 1.94708 19. RY*( 10) C 1 0.00000 2.19994 20. RY*( 1) H 2 0.00114 0.61061 21. RY*( 1) F 3 0.00038 1.38455 22. RY*( 2) F 3 0.00038 1.38455 23. RY*( 3) F 3 0.00003 2.06521 24. RY*( 4) F 3 0.00000 3.21890 25. RY*( 5) F 3 0.00000 1.82882 26. RY*( 6) F 3 0.00000 1.85967 27. RY*( 7) F 3 0.00000 1.97902 28. RY*( 8) F 3 0.00000 1.97484 29. RY*( 9) F 3 0.00000 1.86386 30. RY*( 10) F 3 0.00001 2.61868 31. RY*( 1) H 4 0.00114 0.61061 32. RY*( 1) H 5 0.00114 0.61061 33. BD*( 1) C 1 - H 2 0.01848 0.43717 34. BD*( 1) C 1 - F 3 0.00260 0.23168 35. BD*( 1) C 1 - H 4 0.01848 0.43717 36. BD*( 1) C 1 - H 5 0.01848 0.43717 ------------------------------- Total Lewis 17.93008 ( 99.6116%) Valence non-Lewis 0.05804 ( 0.3224%) Rydberg non-Lewis 0.01188 ( 0.0660%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C1H3F1\CESCHWARZ\16-Jun-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ CH3F\\0,1\C\H,1,1.096401089\F,1,1.383394,2,109.6192796\H,1,1.096400144 ,2,109.3227479,3,120.1809366,0\H,1,1.096400144,2,109.3227479,3,-120.18 09366,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-139.7339159\RMSD=3.900 e-09\Dipole=-0.6356819,0.,0.2265972\Quadrupole=-0.1342109,0.0807632,0. 0534476,0.,0.0766306,0.\PG=C03 [C3(C1F1),X(H3)]\\@ The archive entry for this job was punched. LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:18:17 2020.