Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286399/Gau-27673.inp" -scrdir="/scratch/webmo-13362/286399/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27674. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 16-Aug-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --- HCL --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H Cl 1 B1 Variables: B1 1.28949 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.289494 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.217855 2 17 0 0.000000 0.000000 0.071639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 310.2652049 310.2652049 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9763896118 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 3.94D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=907485. 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) = -460.795694055 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55584 -9.47371 -7.23795 -7.22743 -7.22743 Alpha occ. eigenvalues -- -0.84918 -0.47626 -0.33147 -0.33147 Alpha virt. eigenvalues -- 0.01006 0.36970 0.40572 0.43660 0.43660 Alpha virt. eigenvalues -- 0.68261 0.83361 0.83361 0.86453 0.86454 Alpha virt. eigenvalues -- 1.17499 4.20330 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.55584 -9.47371 -7.23795 -7.22743 -7.22743 1 1 H 1S 0.00008 -0.00116 0.00230 0.00000 0.00000 2 2S -0.00014 0.00328 -0.00460 0.00000 0.00000 3 2 Cl 1S 0.99600 -0.28466 -0.00192 0.00000 0.00000 4 2S 0.01517 1.02216 0.00697 0.00000 0.00000 5 2PX 0.00000 0.00000 0.00000 0.99116 0.00000 6 2PY 0.00000 0.00000 0.00000 0.00000 0.99116 7 2PZ -0.00006 -0.00639 0.99060 0.00000 0.00000 8 3S -0.02102 0.07423 -0.00055 0.00000 0.00000 9 3PX 0.00000 0.00000 0.00000 0.02803 0.00000 10 3PY 0.00000 0.00000 0.00000 0.00000 0.02803 11 3PZ 0.00004 -0.00102 0.02984 0.00000 0.00000 12 4S 0.00165 -0.01382 0.00295 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 -0.00744 0.00000 14 4PY 0.00000 0.00000 0.00000 0.00000 -0.00744 15 4PZ -0.00007 0.00191 -0.00994 0.00000 0.00000 16 5XX 0.00755 -0.01680 0.00015 0.00000 0.00000 17 5YY 0.00755 -0.01680 0.00015 0.00000 0.00000 18 5ZZ 0.00755 -0.01611 -0.00111 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 -0.00044 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00044 6 7 8 9 10 O O O O V Eigenvalues -- -0.84918 -0.47626 -0.33147 -0.33147 0.01006 1 1 H 1S 0.15649 -0.28757 0.00000 0.00000 0.25460 2 2S 0.04061 -0.24139 0.00000 0.00000 1.50162 3 2 Cl 1S 0.08080 0.02780 0.00000 0.00000 -0.02435 4 2S -0.36343 -0.12797 0.00000 0.00000 0.10914 5 2PX 0.00000 0.00000 0.00000 -0.28571 0.00000 6 2PY 0.00000 0.00000 -0.28571 0.00000 0.00000 7 2PZ 0.04790 -0.23250 0.00000 0.00000 -0.17181 8 3S 0.72687 0.27191 0.00000 0.00000 -0.26375 9 3PX 0.00000 0.00000 0.00000 0.73060 0.00000 10 3PY 0.00000 0.00000 0.73060 0.00000 0.00000 11 3PZ -0.11626 0.58164 0.00000 0.00000 0.47264 12 4S 0.27745 0.24039 0.00000 0.00000 -0.72227 13 4PX 0.00000 0.00000 0.00000 0.40684 0.00000 14 4PY 0.00000 0.00000 0.40684 0.00000 0.00000 15 4PZ -0.01757 0.17333 0.00000 0.00000 0.86857 16 5XX -0.02045 0.01824 0.00000 0.00000 -0.04342 17 5YY -0.02045 0.01824 0.00000 0.00000 -0.04342 18 5ZZ 0.03128 -0.06675 0.00000 0.00000 0.09376 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 -0.01958 0.00000 21 5YZ 0.00000 0.00000 -0.01958 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.36970 0.40572 0.43660 0.43660 0.68261 1 1 H 1S -0.35714 0.28669 0.00000 0.00000 -0.86177 2 2S -0.37605 -0.06362 0.00000 0.00000 2.17862 3 2 Cl 1S -0.06165 -0.02481 0.00000 0.00000 0.03187 4 2S 0.05485 0.05623 0.00000 0.00000 -0.03286 5 2PX 0.00000 0.00000 0.00000 0.30185 0.00000 6 2PY 0.00000 0.00000 0.30185 0.00000 0.00000 7 2PZ -0.00088 0.24337 0.00000 0.00000 0.18430 8 3S -1.29111 -0.44585 0.00000 0.00000 0.69816 9 3PX 0.00000 0.00000 0.00000 -1.16099 0.00000 10 3PY 0.00000 0.00000 -1.16099 0.00000 0.00000 11 3PZ 0.06415 -0.97013 0.00000 0.00000 -0.69385 12 4S 1.97215 0.43117 0.00000 0.00000 -1.76399 13 4PX 0.00000 0.00000 0.00000 1.23570 0.00000 14 4PY 0.00000 0.00000 1.23570 0.00000 0.00000 15 4PZ -0.55701 1.21426 0.00000 0.00000 1.40083 16 5XX 0.01068 -0.10278 0.00000 0.00000 0.21839 17 5YY 0.01068 -0.10278 0.00000 0.00000 0.21839 18 5ZZ -0.35028 0.16585 0.00000 0.00000 -0.35559 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.01536 0.00000 21 5YZ 0.00000 0.00000 0.01536 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.83361 0.83361 0.86453 0.86454 1.17499 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.93925 2 2S 0.00000 0.00000 0.00000 0.00000 -0.33166 3 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00057 4 2S 0.00000 0.00000 0.00000 0.00000 0.03735 5 2PX 0.00000 -0.00980 0.00000 0.00000 0.00000 6 2PY -0.00980 0.00000 0.00000 0.00000 0.00000 7 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03502 8 3S 0.00000 0.00000 0.00000 0.00000 0.07925 9 3PX 0.00000 0.03216 0.00000 0.00000 0.00000 10 3PY 0.03216 0.00000 0.00000 0.00000 0.00000 11 3PZ 0.00000 0.00000 0.00000 0.00000 0.07528 12 4S 0.00000 0.00000 0.00000 0.00000 -0.22383 13 4PX 0.00000 -0.01103 0.00000 0.00000 0.00000 14 4PY -0.01103 0.00000 0.00000 0.00000 0.00000 15 4PZ 0.00000 0.00000 0.00000 0.00000 0.26263 16 5XX 0.00000 0.00000 0.86603 0.00000 0.48906 17 5YY 0.00000 0.00000 -0.86603 0.00000 0.48906 18 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.91408 19 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 20 5XZ 0.00000 0.99969 0.00000 0.00000 0.00000 21 5YZ 0.99969 0.00000 0.00000 0.00000 0.00000 21 V Eigenvalues -- 4.20330 1 1 H 1S 0.07883 2 2S -0.21615 3 2 Cl 1S 0.17154 4 2S -0.80763 5 2PX 0.00000 6 2PY 0.00000 7 2PZ -0.00588 8 3S 5.50393 9 3PX 0.00000 10 3PY 0.00000 11 3PZ 0.02681 12 4S 0.22383 13 4PX 0.00000 14 4PY 0.00000 15 4PZ -0.11334 16 5XX -2.45447 17 5YY -2.45447 18 5ZZ -2.44556 19 5XY 0.00000 20 5XZ 0.00000 21 5YZ 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21438 2 2S 0.15152 0.11990 3 2 Cl 1S 0.01011 -0.00899 2.16070 4 2S -0.04249 0.03891 -0.61759 2.38709 5 2PX 0.00000 0.00000 0.00000 0.00000 2.12804 6 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PZ 0.15329 0.10699 -0.00547 0.02542 0.00000 8 3S 0.07093 -0.07174 0.04845 -0.44683 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 -0.36192 10 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 3PZ -0.37077 -0.29053 0.01410 -0.06602 0.00000 12 4S -0.05137 -0.09364 0.06935 -0.29135 0.00000 13 4PX 0.00000 0.00000 0.00000 0.00000 -0.24721 14 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 4PZ -0.10524 -0.08500 0.00561 -0.02783 0.00000 16 5XX -0.01685 -0.01058 0.02232 -0.02391 0.00000 17 5YY -0.01685 -0.01058 0.02232 -0.02391 0.00000 18 5ZZ 0.04821 0.03467 0.02555 -0.03837 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.01031 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2PY 2.12804 7 2PZ 0.00000 2.07537 8 3S 0.00000 -0.05884 1.21645 9 3PX 0.00000 0.00000 0.00000 1.06913 10 3PY -0.36192 0.00000 0.00000 0.00000 1.06913 11 3PZ 0.00000 -0.22247 0.14711 0.00000 0.00000 12 4S 0.00000 -0.07918 0.53195 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.59406 0.00000 14 4PY -0.24721 0.00000 0.00000 0.00000 0.59406 15 4PZ 0.00000 -0.10199 0.06901 0.00000 0.00000 16 5XX 0.00000 -0.00992 -0.02262 0.00000 0.00000 17 5YY 0.00000 -0.00992 -0.02262 0.00000 0.00000 18 5ZZ 0.00000 0.03203 0.00647 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 -0.02863 0.00000 21 5YZ 0.01031 0.00000 0.00000 0.00000 -0.02863 11 12 13 14 15 11 3PZ 0.70543 12 4S 0.21533 0.26994 13 4PX 0.00000 0.00000 0.33115 14 4PY 0.00000 0.00000 0.00000 0.33115 15 4PZ 0.20512 0.07347 0.00000 0.00000 0.06091 16 5XX 0.02601 -0.00209 0.00000 0.00000 0.00697 17 5YY 0.02601 -0.00209 0.00000 0.00000 0.00697 18 5ZZ -0.08495 -0.01427 0.00000 0.00000 -0.02428 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 -0.01592 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 -0.01592 0.00000 16 17 18 19 20 16 5XX 0.00218 17 5YY 0.00218 0.00218 18 5ZZ -0.00306 -0.00306 0.01150 19 5XY 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00077 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 21 5YZ 0.00077 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21438 2 2S 0.09974 0.11990 3 2 Cl 1S 0.00002 -0.00013 2.16070 4 2S -0.00097 0.00436 -0.16502 2.38709 5 2PX 0.00000 0.00000 0.00000 0.00000 2.12804 6 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PZ -0.00339 -0.00345 0.00000 0.00000 0.00000 8 3S 0.01417 -0.03123 0.00054 -0.15005 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 -0.11778 10 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 3PZ 0.11885 0.09401 0.00000 0.00000 0.00000 12 4S -0.01575 -0.05957 0.00236 -0.07448 0.00000 13 4PX 0.00000 0.00000 0.00000 0.00000 -0.01765 14 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 4PZ 0.04935 0.05282 0.00000 0.00000 0.00000 16 5XX -0.00111 -0.00305 0.00006 -0.00367 0.00000 17 5YY -0.00111 -0.00305 0.00006 -0.00367 0.00000 18 5ZZ 0.01578 0.01338 0.00007 -0.00588 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2PY 2.12804 7 2PZ 0.00000 2.07537 8 3S 0.00000 0.00000 1.21645 9 3PX 0.00000 0.00000 0.00000 1.06913 10 3PY -0.11778 0.00000 0.00000 0.00000 1.06913 11 3PZ 0.00000 -0.07240 0.00000 0.00000 0.00000 12 4S 0.00000 0.00000 0.43932 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.37089 0.00000 14 4PY -0.01765 0.00000 0.00000 0.00000 0.37089 15 4PZ 0.00000 -0.00728 0.00000 0.00000 0.00000 16 5XX 0.00000 0.00000 -0.01642 0.00000 0.00000 17 5YY 0.00000 0.00000 -0.01642 0.00000 0.00000 18 5ZZ 0.00000 0.00000 0.00470 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3PZ 0.70543 12 4S 0.00000 0.26994 13 4PX 0.00000 0.00000 0.33115 14 4PY 0.00000 0.00000 0.00000 0.33115 15 4PZ 0.12806 0.00000 0.00000 0.00000 0.06091 16 5XX 0.00000 -0.00127 0.00000 0.00000 0.00000 17 5YY 0.00000 -0.00127 0.00000 0.00000 0.00000 18 5ZZ 0.00000 -0.00868 0.00000 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5XX 0.00218 17 5YY 0.00073 0.00218 18 5ZZ -0.00102 -0.00102 0.01150 19 5XY 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00077 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 21 5YZ 0.00077 Gross orbital populations: 1 1 1 H 1S 0.48996 2 2S 0.28373 3 2 Cl 1S 1.99865 4 2S 1.98772 5 2PX 1.99261 6 2PY 1.99261 7 2PZ 1.98884 8 3S 1.46105 9 3PX 1.32224 10 3PY 1.32224 11 3PZ 0.97395 12 4S 0.55059 13 4PX 0.68438 14 4PY 0.68438 15 4PZ 0.28386 16 5XX -0.02358 17 5YY -0.02358 18 5ZZ 0.02881 19 5XY 0.00000 20 5XZ 0.00077 21 5YZ 0.00077 Condensed to atoms (all electrons): 1 2 1 H 0.533769 0.239920 2 Cl 0.239920 16.986391 Mulliken charges: 1 1 H 0.226311 2 Cl -0.226311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl 0.000000 Electronic spatial extent (au): = 33.9565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4681 Tot= 1.4681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8984 YY= -13.8984 ZZ= -10.3329 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1885 YY= -1.1885 ZZ= 2.3770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4210 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3095 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3095 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.4824 YYYY= -15.4824 ZZZZ= -14.4676 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1608 XXZZ= -5.5477 YYZZ= -5.5477 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.976389611762D+00 E-N=-1.109158730661D+03 KE= 4.594033104886D+02 Symmetry A1 KE= 3.679625332469D+02 Symmetry A2 KE= 2.063760949054D-50 Symmetry B1 KE= 4.572038862089D+01 Symmetry B2 KE= 4.572038862089D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.555836 136.907055 2 O -9.473709 21.547148 3 O -7.237953 20.537765 4 O -7.227431 20.556254 5 O -7.227431 20.556254 6 O -0.849177 2.934433 7 O -0.476260 2.054865 8 O -0.331473 2.303940 9 O -0.331473 2.303940 10 V 0.010063 1.539957 11 V 0.369704 1.879011 12 V 0.405721 2.261914 13 V 0.436605 2.711438 14 V 0.436605 2.711438 15 V 0.682610 2.610253 16 V 0.833611 2.626031 17 V 0.833611 2.626031 18 V 0.864535 2.625000 19 V 0.864537 2.625000 20 V 1.174993 3.018652 21 V 4.203303 14.992133 Total kinetic energy from orbitals= 4.594033104886D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286399/Gau-27674.EIn" output file "/scratch/webmo-13362/286399/Gau-27674.EOu" message file "/scratch/webmo-13362/286399/Gau-27674.EMs" fchk file "/scratch/webmo-13362/286399/Gau-27674.EFC" mat. el file "/scratch/webmo-13362/286399/Gau-27674.EUF" Writing Wrt12E file "/scratch/webmo-13362/286399/Gau-27674.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 231 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: HCL NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 H 1 s Val( 1s) 0.71513 -0.09481 2 H 1 s Ryd( 2s) 0.00005 0.57174 3 Cl 2 s Cor( 1s) 2.00000 -101.41194 4 Cl 2 s Cor( 2s) 2.00000 -9.61737 5 Cl 2 s Val( 3s) 1.89030 -0.75589 6 Cl 2 s Ryd( 4s) 0.00229 0.42426 7 Cl 2 s Ryd( 5s) 0.00000 4.19487 8 Cl 2 px Cor( 2p) 2.00000 -7.22742 9 Cl 2 px Val( 3p) 1.99857 -0.33077 10 Cl 2 px Ryd( 4p) 0.00066 0.43644 11 Cl 2 py Cor( 2p) 2.00000 -7.22742 12 Cl 2 py Val( 3p) 1.99857 -0.33077 13 Cl 2 py Ryd( 4p) 0.00066 0.43644 14 Cl 2 pz Cor( 2p) 1.99999 -7.23801 15 Cl 2 pz Val( 3p) 1.37857 -0.29875 16 Cl 2 pz Ryd( 4p) 0.00409 0.46477 17 Cl 2 dxy Ryd( 3d) 0.00000 0.86454 18 Cl 2 dxz Ryd( 3d) 0.00077 0.83307 19 Cl 2 dyz Ryd( 3d) 0.00077 0.83307 20 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.86453 21 Cl 2 dz2 Ryd( 3d) 0.00958 1.01460 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- H 1 0.28482 0.00000 0.71513 0.00005 0.71518 Cl 2 -0.28482 9.99999 7.26601 0.01882 17.28482 ==================================================================== * Total * 0.00000 9.99999 7.98114 0.01887 18.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 7.98114 ( 99.7642% of 8) Natural Minimal Basis 17.98113 ( 99.8951% of 18) Natural Rydberg Basis 0.01887 ( 0.1049% of 18) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1s( 0.72) Cl 2 [core]3s( 1.89)3p( 5.38)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 17.99994 0.00006 5 1 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 7.99995 ( 99.999% of 8) ================== ============================= Total Lewis 17.99994 (100.000% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00006 ( 0.000% of 18) ================== ============================= Total non-Lewis 0.00006 ( 0.000% of 18) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 2)Cl 2 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 3. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 4. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.0000 0.0000 0.0000 7. (2.00000) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.0000 0.0000 8. (1.99995) LP ( 3)Cl 2 s( 84.82%)p 0.18( 15.17%)d 0.00( 0.01%) 0.0000 0.0000 0.9209 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3894 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0090 9. (2.00000) BD ( 1) H 1-Cl 2 ( 35.76%) 0.5980* H 1 s(100.00%) 1.0000 0.0000 ( 64.24%) 0.8015*Cl 2 s( 15.27%)p 5.50( 83.99%)d 0.05( 0.73%) 0.0000 0.0000 0.3888 -0.0400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9148 0.0546 0.0000 0.0000 0.0000 0.0000 0.0856 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00000) BD*( 1) H 1-Cl 2 ( 64.24%) 0.8015* H 1 s(100.00%) ( 35.76%) -0.5980*Cl 2 s( 15.27%)p 5.50( 83.99%)d 0.05( 0.73%) 11. (0.00005) RY ( 1) H 1 s(100.00%) 12. (0.00001) RY ( 1)Cl 2 s( 25.74%)p 1.77( 45.46%)d 1.12( 28.80%) 13. (0.00000) RY ( 2)Cl 2 s( 70.52%)p 0.41( 28.70%)d 0.01( 0.78%) 14. (0.00000) RY ( 3)Cl 2 s( 57.54%)p 0.31( 17.62%)d 0.43( 24.84%) 15. (0.00000) RY ( 4)Cl 2 s( 0.00%)p 1.00( 89.05%)d 0.12( 10.95%) 16. (0.00000) RY ( 5)Cl 2 s( 0.00%)p 1.00( 89.05%)d 0.12( 10.95%) 17. (0.00000) RY ( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY ( 7)Cl 2 s( 0.00%)p 1.00( 10.98%)d 8.10( 89.02%) 19. (0.00000) RY ( 8)Cl 2 s( 0.00%)p 1.00( 10.98%)d 8.10( 89.02%) 20. (0.00000) RY ( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY (10)Cl 2 s( 46.11%)p 0.20( 9.06%)d 0.97( 44.84%) 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 =============================================================================== 6. LP ( 1)Cl 2 -- -- 93.0 180.0 -- -- -- -- 7. LP ( 2)Cl 2 -- -- 93.0 270.0 -- -- -- -- 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 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (HCl) ------ Lewis -------------------------------------- 1. CR ( 1)Cl 2 2.00000 -101.41194 2. CR ( 2)Cl 2 2.00000 -9.61737 3. CR ( 3)Cl 2 2.00000 -7.22742 4. CR ( 4)Cl 2 2.00000 -7.22742 5. CR ( 5)Cl 2 1.99999 -7.23801 6. LP ( 1)Cl 2 2.00000 -0.33148 7. LP ( 2)Cl 2 2.00000 -0.33148 8. LP ( 3)Cl 2 1.99995 -0.70668 9. BD ( 1) H 1-Cl 2 2.00000 -0.61884 ------ non-Lewis ---------------------------------- 10. BD*( 1) H 1-Cl 2 0.00000 0.19685 11. RY ( 1) H 1 0.00005 0.57174 12. RY ( 1)Cl 2 0.00001 0.52180 13. RY ( 2)Cl 2 0.00000 0.64191 14. RY ( 3)Cl 2 0.00000 2.69223 15. RY ( 4)Cl 2 0.00000 0.47634 16. RY ( 5)Cl 2 0.00000 0.47634 17. RY ( 6)Cl 2 0.00000 0.86454 18. RY ( 7)Cl 2 0.00000 0.79387 19. RY ( 8)Cl 2 0.00000 0.79387 20. RY ( 9)Cl 2 0.00000 0.86453 21. RY (10)Cl 2 0.00000 2.22178 ------------------------------- Total Lewis 17.99994 ( 99.9997%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00006 ( 0.0003%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 536549 words of 99986612 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00006, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00006 0.00002 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. H 0 1 2. Cl 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. H t 0.0000 1.0000 c --- 0.7151 i --- 0.2849 2. Cl t 1.0000 3.0000 c 0.7151 --- i 0.2849 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. H 1.0000 0.7151 0.2849 2. Cl 1.0000 0.7151 0.2849 $NRTSTR STR ! Wgt =100.00% LONE 2 3 END BOND S 1 2 END END $END Maximum scratch memory used by NBO was 867761 words (6.62 MB) Maximum scratch memory used by G09NBO was 10460 words (0.08 MB) Read Unf file /scratch/webmo-13362/286399/Gau-27674.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title HCL NAtoms= 2 NBasis= 21 NBsUse= 21 ICharg= 0 Multip= 1 NE= 18 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -460.795694055 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\Cl1H1\ZDANOVSKAIA\16-Aug-2018\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \HCL\\0,1\H\Cl,1,1.289494\\Version=EM64L-G09RevD.01\State=1-SG\HF=-460 .7956941\RMSD=2.698e-09\Dipole=0.,0.,-0.5776139\Quadrupole=-0.8836135, -0.8836135,1.767227,0.,0.,0.\PG=C*V [C*(H1Cl1)]\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 16 16:26:51 2018.