Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5024. 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. 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 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: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dav16\1st Year Labs\GaussView\DIEGOV_HCL_OPTF_LOG.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.40526 1.50155 0. H -3.09526 1.50155 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.69 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.405263 1.501548 0.000000 2 1 0 -3.095263 1.501548 0.000000 --------------------------------------------------------------------- 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 17 0 0.000000 0.000000 0.038333 2 1 0 0.000000 0.000000 -0.651667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1083.6113460 1083.6113460 Standard basis: 6-31G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 59 primitive gaussians, 24 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 13.0376993421 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= 24 RedAO= T EigKep= 1.60D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=929190. 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) = -460.014709508 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 1.9960 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.51929 -9.49241 -7.26501 -7.23255 -7.23255 Alpha occ. eigenvalues -- -1.00669 -0.52171 -0.35059 -0.35059 Alpha virt. eigenvalues -- 0.17839 0.24371 0.39944 0.42542 0.42542 Alpha virt. eigenvalues -- 0.76842 0.76842 0.84698 0.84698 0.85363 Alpha virt. eigenvalues -- 2.13205 2.53193 2.53193 3.90254 4.65966 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.51929 -9.49241 -7.26501 -7.23255 -7.23255 1 1 Cl 1S 0.99597 -0.28446 -0.00609 0.00000 0.00000 2 2S 0.01521 1.01792 0.02972 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99074 4 2PY 0.00000 0.00000 0.00000 0.99074 0.00000 5 2PZ -0.00007 -0.01964 0.98785 0.00000 0.00000 6 3S -0.02156 0.06712 0.02799 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02908 8 3PY 0.00000 0.00000 0.00000 0.02908 0.00000 9 3PZ 0.00025 0.00684 0.00914 0.00000 0.00000 10 4S 0.00158 -0.01111 -0.00791 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00797 12 4PY 0.00000 0.00000 0.00000 -0.00797 0.00000 13 4PZ -0.00004 -0.00027 -0.00309 0.00000 0.00000 14 5XX 0.00773 -0.01664 -0.00436 0.00000 0.00000 15 5YY 0.00773 -0.01664 -0.00436 0.00000 0.00000 16 5ZZ 0.00759 -0.01943 0.00346 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00107 19 5YZ 0.00000 0.00000 0.00000 -0.00107 0.00000 20 2 H 1S 0.00028 0.01432 -0.03514 0.00000 0.00000 21 2S 0.00005 0.00071 0.00471 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00070 23 3PY 0.00000 0.00000 0.00000 0.00070 0.00000 24 3PZ 0.00017 0.00740 -0.01776 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -1.00669 -0.52171 -0.35059 -0.35059 0.17839 1 1 Cl 1S 0.07661 0.03819 0.00000 0.00000 -0.00232 2 2S -0.39913 -0.14153 0.00000 0.00000 0.04025 3 2PX 0.00000 0.00000 -0.29081 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.29081 0.00000 5 2PZ 0.13865 -0.26852 0.00000 0.00000 -0.00693 6 3S 0.48100 0.47542 0.00000 0.00000 0.04864 7 3PX 0.00000 0.00000 0.73632 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.73632 0.00000 9 3PZ -0.10326 0.52610 0.00000 0.00000 0.04717 10 4S 0.18872 0.45276 0.00000 0.00000 -4.66896 11 4PX 0.00000 0.00000 0.38402 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.38402 0.00000 13 4PZ -0.02565 0.11045 0.00000 0.00000 2.73767 14 5XX -0.01238 0.01714 0.00000 0.00000 -0.11036 15 5YY -0.01238 0.01714 0.00000 0.00000 -0.11036 16 5ZZ 0.01465 -0.05076 0.00000 0.00000 0.26485 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.02808 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.02808 0.00000 20 2 H 1S 0.47510 -0.34677 0.00000 0.00000 0.26261 21 2S 0.01204 -0.22957 0.00000 0.00000 4.99130 22 3PX 0.00000 0.00000 0.03132 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03132 0.00000 24 3PZ 0.09223 -0.05148 0.00000 0.00000 0.00505 11 12 13 14 15 V V V V V Eigenvalues -- 0.24371 0.39944 0.42542 0.42542 0.76842 1 1 Cl 1S -0.04803 -0.04990 0.00000 0.00000 0.00000 2 2S 0.07993 0.06970 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.29395 0.00000 -0.04242 4 2PY 0.00000 0.00000 0.00000 0.29395 0.00000 5 2PZ -0.10600 0.20441 0.00000 0.00000 0.00000 6 3S -0.94649 -0.96713 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -1.12693 0.00000 0.19604 8 3PY 0.00000 0.00000 0.00000 -1.12693 0.00000 9 3PZ 0.41545 -0.80303 0.00000 0.00000 0.00000 10 4S -1.02085 2.73601 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 1.23927 0.00000 -0.09213 12 4PY 0.00000 0.00000 0.00000 1.23927 0.00000 13 4PZ 0.45562 0.11529 0.00000 0.00000 0.00000 14 5XX -0.00027 -0.07527 0.00000 0.00000 0.00000 15 5YY -0.00027 -0.07527 0.00000 0.00000 0.00000 16 5ZZ -0.08241 -0.10563 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.06757 0.00000 0.91590 19 5YZ 0.00000 0.00000 0.00000 0.06757 0.00000 20 2 H 1S -0.20040 0.06009 0.00000 0.00000 0.00000 21 2S 2.61607 -1.80578 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.02558 0.00000 -0.12635 23 3PY 0.00000 0.00000 0.00000 -0.02558 0.00000 24 3PZ 0.04347 -0.02992 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.76842 0.84698 0.84698 0.85363 2.13205 1 1 Cl 1S 0.00000 0.00000 0.00000 0.02529 0.01870 2 2S 0.00000 0.00000 0.00000 0.00383 -0.29652 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.04242 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.13994 0.24948 6 3S 0.00000 0.00000 0.00000 0.62819 -0.50208 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.19604 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.66102 -0.19038 10 4S 0.00000 0.00000 0.00000 -4.55236 -0.85886 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.09213 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 2.39615 0.33886 14 5XX 0.00000 0.00000 0.86603 0.43514 -0.12941 15 5YY 0.00000 0.00000 -0.86603 0.43514 -0.12941 16 5ZZ 0.00000 0.00000 0.00000 -0.69644 0.68945 17 5XY 0.00000 1.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.91590 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 -0.49037 -0.66940 21 2S 0.00000 0.00000 0.00000 4.75139 1.44849 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.12635 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.01933 1.12370 21 22 23 24 V V V V Eigenvalues -- 2.53193 2.53193 3.90254 4.65966 1 1 Cl 1S 0.00000 0.00000 0.08296 0.16572 2 2S 0.00000 0.00000 -0.96761 -0.06198 3 2PX 0.06546 0.00000 0.00000 0.00000 4 2PY 0.00000 0.06546 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.08643 0.01508 6 3S 0.00000 0.00000 1.35878 7.10463 7 3PX -0.78507 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.78507 0.00000 0.00000 9 3PZ 0.00000 0.00000 2.45403 -2.65615 10 4S 0.00000 0.00000 0.90336 -0.24436 11 4PX 0.07791 0.00000 0.00000 0.00000 12 4PY 0.00000 0.07791 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.56445 0.33933 14 5XX 0.00000 0.00000 -1.03873 -2.56728 15 5YY 0.00000 0.00000 -1.03873 -2.56728 16 5ZZ 0.00000 0.00000 -2.92240 -0.68812 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 1.00095 0.00000 0.00000 0.00000 19 5YZ 0.00000 1.00095 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 3.39030 -3.52187 21 2S 0.00000 0.00000 -0.70424 -0.09910 22 3PX 1.52446 0.00000 0.00000 0.00000 23 3PY 0.00000 1.52446 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.98523 -1.47143 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16048 2 2S -0.62115 2.43324 3 2PX 0.00000 0.00000 2.13227 4 2PY 0.00000 0.00000 0.00000 2.13227 5 2PZ -0.00026 -0.01594 0.00000 0.00000 2.13513 6 3S 0.02854 -0.38089 0.00000 0.00000 -0.06928 7 3PX 0.00000 0.00000 -0.37063 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.37063 0.00000 9 3PZ 0.02086 -0.05201 0.00000 0.00000 -0.29339 10 4S 0.07306 -0.30184 0.00000 0.00000 -0.20600 11 4PX 0.00000 0.00000 -0.23915 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.23915 0.00000 13 4PZ 0.00462 -0.01153 0.00000 0.00000 -0.07252 14 5XX 0.02432 -0.02887 0.00000 0.00000 -0.02059 15 5YY 0.02432 -0.02887 0.00000 0.00000 -0.02059 16 5ZZ 0.02451 -0.03645 0.00000 0.00000 0.03892 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01420 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01420 0.00000 20 2 H 1S 0.03915 -0.25401 0.00000 0.00000 0.24798 21 2S -0.01605 0.05711 0.00000 0.00000 0.13590 22 3PX 0.00000 0.00000 -0.01683 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.01683 0.00000 24 3PZ 0.00655 -0.04504 0.00000 0.00000 0.01785 6 7 8 9 10 6 3S 0.92628 7 3PX 0.00000 1.08604 8 3PY 0.00000 0.00000 1.08604 9 3PZ 0.40233 0.00000 0.00000 0.57515 10 4S 0.61005 0.00000 0.00000 0.43713 0.48160 11 4PX 0.00000 0.56506 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.56506 0.00000 0.00000 13 4PZ 0.08014 0.00000 0.00000 0.12145 0.09039 14 5XX 0.00158 0.00000 0.00000 0.02028 0.01131 15 5YY 0.00158 0.00000 0.00000 0.02028 0.01131 16 5ZZ -0.03692 0.00000 0.00000 -0.05663 -0.04003 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.04141 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.04141 0.00000 0.00000 20 2 H 1S 0.12726 0.00000 0.00000 -0.46343 -0.13445 21 2S -0.20634 0.00000 0.00000 -0.24394 -0.20343 22 3PX 0.00000 0.04617 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04617 0.00000 0.00000 24 3PZ 0.03976 0.00000 0.00000 -0.07344 -0.01169 11 12 13 14 15 11 4PX 0.29507 12 4PY 0.00000 0.29507 13 4PZ 0.00000 0.00000 0.02573 14 5XX 0.00000 0.00000 0.00446 0.00160 15 5YY 0.00000 0.00000 0.00446 0.00160 0.00160 16 5ZZ 0.00000 0.00000 -0.01197 -0.00137 -0.00137 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.02155 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.02155 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.10076 -0.02381 -0.02381 21 2S 0.00000 0.00000 -0.05136 -0.00823 -0.00823 22 3PX 0.02405 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.02405 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.01600 -0.00414 -0.00414 16 17 18 19 20 16 5ZZ 0.00648 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00158 19 5YZ 0.00000 0.00000 0.00000 0.00158 20 2 H 1S 0.04832 0.00000 0.00000 0.00000 0.69481 21 2S 0.02366 0.00000 0.00000 0.00000 0.17035 22 3PX 0.00000 0.00000 -0.00176 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00176 0.00000 24 3PZ 0.00752 0.00000 0.00000 0.00000 0.12480 21 22 23 24 21 2S 0.10574 22 3PX 0.00000 0.00196 23 3PY 0.00000 0.00000 0.00196 24 3PZ 0.02570 0.00000 0.00000 0.02305 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16048 2 2S -0.16597 2.43324 3 2PX 0.00000 0.00000 2.13227 4 2PY 0.00000 0.00000 0.00000 2.13227 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.13513 6 3S 0.00032 -0.12791 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12062 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12062 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09548 10 4S 0.00249 -0.07717 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01707 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01707 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00518 14 5XX 0.00006 -0.00442 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00442 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00559 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00116 -0.05794 0.00000 0.00000 -0.03454 21 2S -0.00046 0.01223 0.00000 0.00000 -0.00450 22 3PX 0.00000 0.00000 -0.00204 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00204 0.00000 24 3PZ 0.00043 -0.01812 0.00000 0.00000 -0.00398 6 7 8 9 10 6 3S 0.92628 7 3PX 0.00000 1.08604 8 3PY 0.00000 0.00000 1.08604 9 3PZ 0.00000 0.00000 0.00000 0.57515 10 4S 0.50383 0.00000 0.00000 0.00000 0.48160 11 4PX 0.00000 0.35278 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.35278 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.07583 0.00000 14 5XX 0.00115 0.00000 0.00000 0.00000 0.00688 15 5YY 0.00115 0.00000 0.00000 0.00000 0.00688 16 5ZZ -0.02680 0.00000 0.00000 0.00000 -0.02437 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.07473 0.00000 0.00000 0.28802 -0.06814 21 2S -0.14612 0.00000 0.00000 0.07034 -0.17836 22 3PX 0.00000 0.02113 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.02113 0.00000 0.00000 24 3PZ 0.01326 0.00000 0.00000 0.00881 -0.00151 11 12 13 14 15 11 4PX 0.29507 12 4PY 0.00000 0.29507 13 4PZ 0.00000 0.00000 0.02573 14 5XX 0.00000 0.00000 0.00000 0.00160 15 5YY 0.00000 0.00000 0.00000 0.00053 0.00160 16 5ZZ 0.00000 0.00000 0.00000 -0.00046 -0.00046 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.04186 -0.00704 -0.00704 21 2S 0.00000 0.00000 0.02354 -0.00416 -0.00416 22 3PX 0.00630 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00630 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00239 -0.00098 -0.00098 16 17 18 19 20 16 5ZZ 0.00648 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00158 19 5YZ 0.00000 0.00000 0.00000 0.00158 20 2 H 1S 0.03379 0.00000 0.00000 0.00000 0.69481 21 2S 0.01313 0.00000 0.00000 0.00000 0.11214 22 3PX 0.00000 0.00000 0.00106 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00106 0.00000 24 3PZ 0.00052 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 2S 0.10574 22 3PX 0.00000 0.00196 23 3PY 0.00000 0.00000 0.00196 24 3PZ 0.00000 0.00000 0.00000 0.02305 Gross orbital populations: 1 1 1 Cl 1S 1.99863 2 2S 1.98394 3 2PX 1.99255 4 2PY 1.99255 5 2PZ 1.99146 6 3S 1.21987 7 3PX 1.33933 8 3PY 1.33933 9 3PZ 0.92267 10 4S 0.65215 11 4PX 0.63707 12 4PY 0.63707 13 4PZ 0.15939 14 5XX -0.00683 15 5YY -0.00683 16 5ZZ -0.00370 17 5XY 0.00000 18 5XZ 0.00264 19 5YZ 0.00264 20 2 H 1S 1.07179 21 2S -0.00065 22 3PX 0.02841 23 3PY 0.02841 24 3PZ 0.01812 Condensed to atoms (all electrons): 1 2 1 Cl 16.759642 0.094279 2 H 0.094279 1.051799 Mulliken charges: 1 1 Cl 0.146078 2 H -0.146078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 29.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9892 Tot= 0.9892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0503 YY= -13.0503 ZZ= -11.0712 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6597 YY= -0.6597 ZZ= 1.3194 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4628 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6485 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6485 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.0796 YYYY= -14.0796 ZZZZ= -11.0124 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6932 XXZZ= -4.2139 YYZZ= -4.2139 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.303769934207D+01 E-N=-1.121484253626D+03 KE= 4.618788312257D+02 Symmetry A1 KE= 3.701716900903D+02 Symmetry A2 KE=-5.159402372635D-51 Symmetry B1 KE= 4.585357056770D+01 Symmetry B2 KE= 4.585357056770D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.519287 136.899458 2 O -9.492413 21.488306 3 O -7.265013 20.443790 4 O -7.232552 20.541324 5 O -7.232552 20.541324 6 O -1.006694 3.502448 7 O -0.521710 2.751843 8 O -0.350594 2.385462 9 O -0.350594 2.385462 10 V 0.178387 0.840190 11 V 0.243709 1.517312 12 V 0.399439 2.314389 13 V 0.425415 2.610530 14 V 0.425415 2.610530 15 V 0.768419 2.627722 16 V 0.768419 2.627722 17 V 0.846980 2.625000 18 V 0.846980 2.625000 19 V 0.853629 2.822941 20 V 2.132053 4.973551 21 V 2.531930 3.947137 22 V 2.531930 3.947137 23 V 3.902538 10.431763 24 V 4.659655 11.724196 Total kinetic energy from orbitals= 4.618788312257D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 1944 in NPA, 2563 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.62559 2 Cl 1 S Cor( 2S) 1.99938 -10.46422 3 Cl 1 S Val( 3S) 1.61365 -1.19916 4 Cl 1 S Ryd( 4S) 0.00847 0.50102 5 Cl 1 S Ryd( 5S) 0.00000 4.05734 6 Cl 1 px Cor( 2p) 1.99995 -7.13877 7 Cl 1 px Val( 3p) 1.99517 -0.44141 8 Cl 1 px Ryd( 4p) 0.00068 0.49171 9 Cl 1 py Cor( 2p) 1.99995 -7.13877 10 Cl 1 py Val( 3p) 1.99517 -0.44141 11 Cl 1 py Ryd( 4p) 0.00068 0.49171 12 Cl 1 pz Cor( 2p) 1.99944 -7.14345 13 Cl 1 pz Val( 3p) 1.30112 -0.23361 14 Cl 1 pz Ryd( 4p) 0.00412 1.19381 15 Cl 1 dxy Ryd( 3d) 0.00000 0.84698 16 Cl 1 dxz Ryd( 3d) 0.00115 1.70077 17 Cl 1 dyz Ryd( 3d) 0.00115 1.70077 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.84698 19 Cl 1 dz2 Ryd( 3d) 0.00091 3.25689 20 H 2 S Val( 1S) 1.05291 -0.30410 21 H 2 S Ryd( 2S) 0.00184 0.32097 22 H 2 px Ryd( 2p) 0.00306 1.53032 23 H 2 py Ryd( 2p) 0.00306 1.53032 24 H 2 pz Ryd( 2p) 0.01816 2.20439 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.07904 9.99871 6.90510 0.01715 16.92096 H 2 -0.07904 0.00000 1.05291 0.02613 1.07904 ======================================================================= * Total * 0.00000 9.99871 7.95801 0.04328 18.00000 Natural Population -------------------------------------------------------- Core 9.99871 ( 99.9871% of 10) Valence 7.95801 ( 99.4752% of 8) Natural Minimal Basis 17.95672 ( 99.7596% of 18) Natural Rydberg Basis 0.04328 ( 0.2404% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.61)3p( 5.29)4S( 0.01)4p( 0.01) H 2 1S( 1.05)2p( 0.02) 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 17.99055 0.00945 5 1 0 3 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99871 ( 99.987% of 10) Valence Lewis 7.99184 ( 99.898% of 8) ================== ============================ Total Lewis 17.99055 ( 99.947% of 18) ----------------------------------------------------- Valence non-Lewis 0.00002 ( 0.000% of 18) Rydberg non-Lewis 0.00943 ( 0.052% of 18) ================== ============================ Total non-Lewis 0.00945 ( 0.053% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - H 2 ( 46.50%) 0.6819*Cl 1 s( 36.56%)p 1.73( 63.39%)d 0.00( 0.05%) 0.0000 0.0000 0.5987 -0.0844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7951 0.0415 0.0000 0.0000 0.0000 0.0000 0.0223 ( 53.50%) 0.7314* H 2 s( 98.41%)p 0.02( 1.59%) 0.9920 -0.0002 0.0000 0.0000 0.1262 2. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 3. (1.99938) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99995) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 5. (1.99995) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99944) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99792) LP ( 1)Cl 1 s( 64.17%)p 0.56( 35.81%)d 0.00( 0.02%) 0.0000 -0.0003 0.8005 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.5974 -0.0348 0.0000 0.0000 0.0000 0.0000 -0.0141 8. (1.99696) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9996 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 0.0000 0.0000 0.0000 9. (1.99696) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9996 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 0.0000 0.0000 10. (0.00026) RY*( 1)Cl 1 s( 42.89%)p 0.90( 38.74%)d 0.43( 18.37%) 0.0000 0.0000 0.0169 0.6546 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1008 -0.6142 0.0000 0.0000 0.0000 0.0000 -0.4286 11. (0.00003) RY*( 2)Cl 1 s( 0.00%)p 1.00( 76.41%)d 0.31( 23.59%) 12. (0.00003) RY*( 3)Cl 1 s( 0.00%)p 1.00( 76.41%)d 0.31( 23.59%) 13. (0.00000) RY*( 4)Cl 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5)Cl 1 s( 46.63%)p 1.14( 53.37%)d 0.00( 0.00%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00( 23.65%)d 3.23( 76.35%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 23.65%)d 3.23( 76.35%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 9.76%)p 0.89( 8.68%)d 8.36( 81.56%) 20. (0.00306) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 21. (0.00306) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00294) RY*( 3) H 2 s( 62.77%)p 0.59( 37.23%) 0.0778 0.7884 0.0000 0.0000 -0.6102 23. (0.00004) RY*( 4) H 2 s( 38.83%)p 1.58( 61.17%) 24. (0.00002) BD*( 1)Cl 1 - H 2 ( 53.50%) 0.7314*Cl 1 s( 36.56%)p 1.73( 63.39%)d 0.00( 0.05%) ( 46.50%) -0.6819* H 2 s( 98.41%)p 0.02( 1.59%) 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 ======================================================================================== 7. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3)Cl 1 -- -- 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)Cl 1 - H 2 / 22. RY*( 3) H 2 2.04 2.25 0.061 2. CR ( 1)Cl 1 / 22. RY*( 3) H 2 1.16 100.48 0.305 3. CR ( 2)Cl 1 / 22. RY*( 3) H 2 8.14 11.32 0.271 6. CR ( 5)Cl 1 / 10. RY*( 1)Cl 1 1.47 8.93 0.102 6. CR ( 5)Cl 1 / 22. RY*( 3) H 2 0.70 8.00 0.067 7. LP ( 1)Cl 1 / 22. RY*( 3) H 2 6.24 2.01 0.100 7. LP ( 1)Cl 1 / 23. RY*( 4) H 2 0.55 2.89 0.036 8. LP ( 2)Cl 1 / 16. RY*( 7)Cl 1 0.72 2.04 0.034 8. LP ( 2)Cl 1 / 20. RY*( 1) H 2 3.52 1.97 0.074 9. LP ( 3)Cl 1 / 17. RY*( 8)Cl 1 0.72 2.04 0.034 9. LP ( 3)Cl 1 / 21. RY*( 2) H 2 3.52 1.97 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1)Cl 1 - H 2 2.00000 -1.40055 22(g) 2. CR ( 1)Cl 1 2.00000 -99.62559 22(v) 3. CR ( 2)Cl 1 1.99938 -10.46549 22(v) 4. CR ( 3)Cl 1 1.99995 -7.13866 5. CR ( 4)Cl 1 1.99995 -7.13866 6. CR ( 5)Cl 1 1.99944 -7.14327 10(g),22(v) 7. LP ( 1)Cl 1 1.99792 -1.16000 22(v),23(v) 8. LP ( 2)Cl 1 1.99696 -0.44147 20(v),16(g) 9. LP ( 3)Cl 1 1.99696 -0.44147 21(v),17(g) 10. RY*( 1)Cl 1 0.00026 1.78658 11. RY*( 2)Cl 1 0.00003 0.59210 12. RY*( 3)Cl 1 0.00003 0.59210 13. RY*( 4)Cl 1 0.00000 4.07589 14. RY*( 5)Cl 1 0.00000 0.80895 15. RY*( 6)Cl 1 0.00000 0.84698 16. RY*( 7)Cl 1 0.00000 1.60033 17. RY*( 8)Cl 1 0.00000 1.60033 18. RY*( 9)Cl 1 0.00000 0.84698 19. RY*( 10)Cl 1 0.00000 2.27029 20. RY*( 1) H 2 0.00306 1.53032 21. RY*( 2) H 2 0.00306 1.53032 22. RY*( 3) H 2 0.00294 0.85443 23. RY*( 4) H 2 0.00004 1.72812 24. BD*( 1)Cl 1 - H 2 0.00002 0.83493 ------------------------------- Total Lewis 17.99055 ( 99.9475%) Valence non-Lewis 0.00002 ( 0.0001%) Rydberg non-Lewis 0.00943 ( 0.0524%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 2.533543948 0.000000000 0.000000000 2 1 -2.533543948 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 2.533543948 RMS 1.462742281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.533543948 RMS 2.533543948 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 6.49489 ITU= 0 Eigenvalues --- 6.49489 RFO step: Lambda=-8.71383465D-01 EMin= 6.49488546D+00 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.30391 2.53354 0.00000 0.30000 0.30000 1.60391 Item Value Threshold Converged? Maximum Force 2.533544 0.000450 NO RMS Force 2.533544 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-4.677933D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.325887 1.501548 0.000000 2 1 0 -3.174640 1.501548 0.000000 --------------------------------------------------------------------- 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 17 0 0.000000 0.000000 0.047153 2 1 0 0.000000 0.000000 -0.801600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 716.1581095 716.1581095 Standard basis: 6-31G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 59 primitive gaussians, 24 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 10.5990916354 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= 24 RedAO= T EigKep= 3.23D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dav16\1st Year Labs\GaussView\DIEGOV_HCL_OPTF_LOG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=929190. 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) = -460.519338811 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 1.041509230 0.000000000 0.000000000 2 1 -1.041509230 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.041509230 RMS 0.601315635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 1.041509230 RMS 1.041509230 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.05D-01 DEPred=-4.68D-01 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 4.97345 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 1.074 exceeds DXMaxT= 0.505 scaled by 0.940 Quartic linear search produced a step of 3.36359. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80907570 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60907570 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40907570 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20907570 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00907570 Iteration 6 RMS(Cart)= 0.00641749 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.01D-47 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.60391 1.04151 1.00908 0.00000 1.00908 2.61299 Item Value Threshold Converged? Maximum Force 1.041509 0.000450 NO RMS Force 1.041509 0.000300 NO Maximum Displacement 0.504538 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-1.481105D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.058897 1.501548 0.000000 2 1 0 -3.441630 1.501548 0.000000 --------------------------------------------------------------------- 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 17 0 0.000000 0.000000 0.076819 2 1 0 0.000000 0.000000 -1.305915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 269.8329955 269.8329955 Standard basis: 6-31G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 59 primitive gaussians, 24 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.5059649193 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= 24 RedAO= T EigKep= 3.90D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dav16\1st Year Labs\GaussView\DIEGOV_HCL_OPTF_LOG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=929190. 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) = -460.796239785 A.U. after 11 cycles NFock= 11 Conv=0.26D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.045500848 0.000000000 0.000000000 2 1 0.045500848 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.045500848 RMS 0.026269927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045500848 RMS 0.045500848 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R1 1.07723 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 1.07723 RFO step: Lambda= 0.00000000D+00 EMin= 1.07723343D+00 Quartic linear search produced a step of -0.23594. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.03807846 Iteration 2 RMS(Cart)= 0.02692554 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-62 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61299 -0.04550 -0.23808 0.00000 -0.23808 2.37491 Item Value Threshold Converged? Maximum Force 0.045501 0.000450 NO RMS Force 0.045501 0.000300 NO Maximum Displacement 0.119039 0.001800 NO RMS Displacement 0.168347 0.001200 NO Predicted change in Energy=-1.969675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.121889 1.501548 0.000000 2 1 0 -3.378637 1.501548 0.000000 --------------------------------------------------------------------- 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 17 0 0.000000 0.000000 0.069819 2 1 0 0.000000 0.000000 -1.186928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 326.6448258 326.6448258 Standard basis: 6-31G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 59 primitive gaussians, 24 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 7.1581712064 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= 24 RedAO= T EigKep= 3.85D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dav16\1st Year Labs\GaussView\DIEGOV_HCL_OPTF_LOG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=929190. 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) = -460.800251329 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.019526911 0.000000000 0.000000000 2 1 -0.019526911 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019526911 RMS 0.011273867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019526911 RMS 0.019526911 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.01D-03 DEPred=-1.97D-02 R= 2.04D-01 Trust test= 2.04D-01 RLast= 2.38D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.27314 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27314 RFO step: Lambda= 0.00000000D+00 EMin= 2.73135836D-01 Quartic linear search produced a step of -0.23430. Iteration 1 RMS(Cart)= 0.03944443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-62 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37491 0.01953 0.05578 0.00000 0.05578 2.43069 Item Value Threshold Converged? Maximum Force 0.019527 0.000450 NO RMS Force 0.019527 0.000300 NO Maximum Displacement 0.027891 0.001800 NO RMS Displacement 0.039444 0.001200 NO Predicted change in Energy=-6.643047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.107130 1.501548 0.000000 2 1 0 -3.393396 1.501548 0.000000 --------------------------------------------------------------------- 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 17 0 0.000000 0.000000 0.071459 2 1 0 0.000000 0.000000 -1.214807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 311.8242719 311.8242719 Standard basis: 6-31G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 59 primitive gaussians, 24 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9938956514 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= 24 RedAO= T EigKep= 3.86D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dav16\1st Year Labs\GaussView\DIEGOV_HCL_OPTF_LOG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=929190. 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) = -460.800778747 A.U. after 9 cycles NFock= 9 Conv=0.68D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000082451 0.000000000 0.000000000 2 1 0.000082451 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082451 RMS 0.000047603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000082451 RMS 0.000082451 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -5.27D-04 DEPred=-6.64D-04 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 8.4853D-01 1.6735D-01 Trust test= 7.94D-01 RLast= 5.58D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.35153 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.35153 RFO step: Lambda= 0.00000000D+00 EMin= 3.51530348D-01 Quartic linear search produced a step of -0.00457. Iteration 1 RMS(Cart)= 0.00018034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.86D-63 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43069 -0.00008 -0.00026 0.00000 -0.00026 2.43044 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-9.595642D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2863 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.107130 1.501548 0.000000 2 1 0 -3.393396 1.501548 0.000000 --------------------------------------------------------------------- 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 17 0 0.000000 0.000000 0.071459 2 1 0 0.000000 0.000000 -1.214807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 311.8242719 311.8242719 ********************************************************************** 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) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55787 -9.47437 -7.23848 -7.22837 -7.22837 Alpha occ. eigenvalues -- -0.84769 -0.47429 -0.33162 -0.33162 Alpha virt. eigenvalues -- 0.01356 0.36805 0.40258 0.43685 0.43685 Alpha virt. eigenvalues -- 0.68580 0.80008 0.80008 0.86468 0.86468 Alpha virt. eigenvalues -- 1.16007 2.05843 2.05843 2.75226 4.27796 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.55787 -9.47437 -7.23848 -7.22837 -7.22837 1 1 Cl 1S 0.99600 -0.28467 -0.00189 0.00000 0.00000 2 2S 0.01517 1.02220 0.00687 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99117 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99117 5 2PZ -0.00004 -0.00630 0.99047 0.00000 0.00000 6 3S -0.02109 0.07379 0.00034 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.02799 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02799 9 3PZ -0.00002 -0.00120 0.03045 0.00000 0.00000 10 4S 0.00171 -0.01358 0.00215 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00736 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00736 13 4PZ -0.00010 0.00177 -0.00945 0.00000 0.00000 14 5XX 0.00757 -0.01669 0.00002 0.00000 0.00000 15 5YY 0.00757 -0.01669 0.00002 0.00000 0.00000 16 5ZZ 0.00765 -0.01573 -0.00227 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00048 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00048 20 2 H 1S 0.00005 -0.00124 0.00256 0.00000 0.00000 21 2S -0.00022 0.00300 -0.00358 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00039 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00039 24 3PZ -0.00014 -0.00052 0.00180 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.84769 -0.47429 -0.33162 -0.33162 0.01356 1 1 Cl 1S 0.08094 0.02733 0.00000 0.00000 -0.02450 2 2S -0.36383 -0.12616 0.00000 0.00000 0.10935 3 2PX 0.00000 0.00000 -0.28537 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.28537 0.00000 5 2PZ 0.04542 -0.23219 0.00000 0.00000 -0.16901 6 3S 0.73331 0.26253 0.00000 0.00000 -0.26937 7 3PX 0.00000 0.00000 0.73005 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.73005 0.00000 9 3PZ -0.10749 0.57862 0.00000 0.00000 0.46383 10 4S 0.27027 0.24724 0.00000 0.00000 -0.72349 11 4PX 0.00000 0.00000 0.40431 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.40431 0.00000 13 4PZ -0.01216 0.16974 0.00000 0.00000 0.86970 14 5XX -0.02029 0.01823 0.00000 0.00000 -0.04396 15 5YY -0.02029 0.01823 0.00000 0.00000 -0.04396 16 5ZZ 0.02126 -0.05761 0.00000 0.00000 0.10069 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.01865 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.01865 0.00000 20 2 H 1S 0.15655 -0.28655 0.00000 0.00000 0.24920 21 2S 0.04976 -0.24980 0.00000 0.00000 1.50807 22 3PX 0.00000 0.00000 0.01771 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.01771 0.00000 24 3PZ 0.01666 -0.01719 0.00000 0.00000 -0.01235 11 12 13 14 15 V V V V V Eigenvalues -- 0.36805 0.40258 0.43685 0.43685 0.68580 1 1 Cl 1S -0.05965 -0.02908 0.00000 0.00000 0.03174 2 2S 0.04953 0.06093 0.00000 0.00000 -0.03265 3 2PX 0.00000 0.00000 0.30181 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.30181 0.00000 5 2PZ -0.01296 0.23801 0.00000 0.00000 0.18166 6 3S -1.26616 -0.52380 0.00000 0.00000 0.69859 7 3PX 0.00000 0.00000 -1.16097 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.16097 0.00000 9 3PZ 0.11143 -0.94359 0.00000 0.00000 -0.68346 10 4S 1.96718 0.53999 0.00000 0.00000 -1.76935 11 4PX 0.00000 0.00000 1.23592 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.23592 0.00000 13 4PZ -0.65669 1.18728 0.00000 0.00000 1.39853 14 5XX 0.01771 -0.10155 0.00000 0.00000 0.22138 15 5YY 0.01771 -0.10155 0.00000 0.00000 0.22138 16 5ZZ -0.34067 0.11925 0.00000 0.00000 -0.36859 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01456 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01456 0.00000 20 2 H 1S -0.37076 0.25626 0.00000 0.00000 -0.86160 21 2S -0.41559 -0.05005 0.00000 0.00000 2.18694 22 3PX 0.00000 0.00000 -0.00151 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00151 0.00000 24 3PZ -0.04561 0.04921 0.00000 0.00000 0.01568 16 17 18 19 20 V V V V V Eigenvalues -- 0.80008 0.80008 0.86468 0.86468 1.16007 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00067 2 2S 0.00000 0.00000 0.00000 0.00000 0.03123 3 2PX 0.00000 -0.01330 0.00000 0.00000 0.00000 4 2PY -0.01330 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01605 6 3S 0.00000 0.00000 0.00000 0.00000 0.07366 7 3PX 0.00000 0.03854 0.00000 0.00000 0.00000 8 3PY 0.03854 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00161 10 4S 0.00000 0.00000 0.00000 0.00000 -0.17377 11 4PX 0.00000 0.01602 0.00000 0.00000 0.00000 12 4PY 0.01602 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.24745 14 5XX 0.00000 0.00000 0.86603 0.00000 0.46820 15 5YY 0.00000 0.00000 -0.86603 0.00000 0.46820 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.82389 17 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 18 5XZ 0.00000 0.95579 0.00000 0.00000 0.00000 19 5YZ 0.95579 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.92258 21 2S 0.00000 0.00000 0.00000 0.00000 -0.40876 22 3PX 0.00000 -0.17257 0.00000 0.00000 0.00000 23 3PY -0.17257 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15002 21 22 23 24 V V V V Eigenvalues -- 2.05843 2.05843 2.75226 4.27796 1 1 Cl 1S 0.00000 0.00000 -0.02964 0.16933 2 2S 0.00000 0.00000 0.15175 -0.79433 3 2PX 0.01695 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01695 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14486 -0.03698 6 3S 0.00000 0.00000 -0.56847 5.51630 7 3PX -0.02927 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.02927 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.58854 0.15471 10 4S 0.00000 0.00000 -0.52886 0.10823 11 4PX -0.15062 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.15062 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.26361 -0.05389 14 5XX 0.00000 0.00000 0.47811 -2.41450 15 5YY 0.00000 0.00000 0.47811 -2.41450 16 5ZZ 0.00000 0.00000 -0.47816 -2.60285 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.34207 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.34207 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.27266 0.13284 21 2S 0.00000 0.00000 0.64730 -0.06990 22 3PX 1.01307 0.00000 0.00000 0.00000 23 3PY 0.00000 1.01307 0.00000 0.00000 24 3PZ 0.00000 0.00000 1.23432 0.27928 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16070 2 2S -0.61759 2.38693 3 2PX 0.00000 0.00000 2.12770 4 2PY 0.00000 0.00000 0.00000 2.12770 5 2PZ -0.00558 0.02626 0.00000 0.00000 2.07408 6 3S 0.04903 -0.44962 0.00000 0.00000 -0.05556 7 3PX 0.00000 0.00000 -0.36119 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.36119 0.00000 9 3PZ 0.01474 -0.06981 0.00000 0.00000 -0.21812 10 4S 0.06840 -0.28673 0.00000 0.00000 -0.08583 11 4PX 0.00000 0.00000 -0.24536 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.24536 0.00000 13 4PZ 0.00613 -0.03048 0.00000 0.00000 -0.09867 14 5XX 0.02229 -0.02373 0.00000 0.00000 -0.01006 15 5YY 0.02229 -0.02373 0.00000 0.00000 -0.01006 16 5ZZ 0.02449 -0.03288 0.00000 0.00000 0.02438 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00969 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00969 0.00000 20 2 H 1S 0.01048 -0.04410 0.00000 0.00000 0.15238 21 2S -0.00772 0.03290 0.00000 0.00000 0.11338 22 3PX 0.00000 0.00000 -0.01087 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.01087 0.00000 24 3PZ 0.00176 -0.00883 0.00000 0.00000 0.01307 6 7 8 9 10 6 3S 1.22512 7 3PX 0.00000 1.06750 8 3PY 0.00000 0.00000 1.06750 9 3PZ 0.14601 0.00000 0.00000 0.69456 10 4S 0.52412 0.00000 0.00000 0.22817 0.26872 11 4PX 0.00000 0.58991 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.58991 0.00000 0.00000 13 4PZ 0.07154 0.00000 0.00000 0.19846 0.07727 14 5XX -0.02296 0.00000 0.00000 0.02550 -0.00147 15 5YY -0.02296 0.00000 0.00000 0.02550 -0.00147 16 5ZZ -0.00171 0.00000 0.00000 -0.07133 -0.01655 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.02726 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.02726 0.00000 0.00000 20 2 H 1S 0.07896 0.00000 0.00000 -0.36511 -0.05703 21 2S -0.05773 0.00000 0.00000 -0.30000 -0.09672 22 3PX 0.00000 0.02583 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.02583 0.00000 0.00000 24 3PZ 0.01533 0.00000 0.00000 -0.02337 0.00052 11 12 13 14 15 11 4PX 0.32703 12 4PY 0.00000 0.32703 13 4PZ 0.00000 0.00000 0.05810 14 5XX 0.00000 0.00000 0.00662 0.00216 15 5YY 0.00000 0.00000 0.00662 0.00216 0.00216 16 5ZZ 0.00000 0.00000 -0.02009 -0.00232 -0.00232 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01507 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01507 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.10114 -0.01676 -0.01676 21 2S 0.00000 0.00000 -0.08593 -0.01123 -0.01123 22 3PX 0.01432 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.01432 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00628 -0.00129 -0.00129 16 17 18 19 20 16 5ZZ 0.00816 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00070 19 5YZ 0.00000 0.00000 0.00000 0.00070 20 2 H 1S 0.03970 0.00000 0.00000 0.00000 0.21326 21 2S 0.03081 0.00000 0.00000 0.00000 0.15872 22 3PX 0.00000 0.00000 -0.00066 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00066 0.00000 24 3PZ 0.00270 0.00000 0.00000 0.00000 0.01508 21 22 23 24 21 2S 0.12980 22 3PX 0.00000 0.00063 23 3PY 0.00000 0.00000 0.00063 24 3PZ 0.01023 0.00000 0.00000 0.00115 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16070 2 2S -0.16502 2.38693 3 2PX 0.00000 0.00000 2.12770 4 2PY 0.00000 0.00000 0.00000 2.12770 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.07408 6 3S 0.00055 -0.15099 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.11754 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11754 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07098 10 4S 0.00233 -0.07330 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01752 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01752 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00704 14 5XX 0.00006 -0.00364 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00364 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00504 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00002 -0.00102 0.00000 0.00000 -0.00342 21 2S -0.00011 0.00370 0.00000 0.00000 -0.00367 22 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00004 0.00000 24 3PZ 0.00000 -0.00023 0.00000 0.00000 -0.00043 6 7 8 9 10 6 3S 1.22512 7 3PX 0.00000 1.06750 8 3PY 0.00000 0.00000 1.06750 9 3PZ 0.00000 0.00000 0.00000 0.69456 10 4S 0.43286 0.00000 0.00000 0.00000 0.26872 11 4PX 0.00000 0.36830 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.36830 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12390 0.00000 14 5XX -0.01667 0.00000 0.00000 0.00000 -0.00090 15 5YY -0.01667 0.00000 0.00000 0.00000 -0.00090 16 5ZZ -0.00124 0.00000 0.00000 0.00000 -0.01007 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.01589 0.00000 0.00000 0.11774 -0.01754 21 2S -0.02522 0.00000 0.00000 0.09718 -0.06167 22 3PX 0.00000 0.00271 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00271 0.00000 0.00000 24 3PZ 0.00321 0.00000 0.00000 0.00719 0.00007 11 12 13 14 15 11 4PX 0.32703 12 4PY 0.00000 0.32703 13 4PZ 0.00000 0.00000 0.05810 14 5XX 0.00000 0.00000 0.00000 0.00216 15 5YY 0.00000 0.00000 0.00000 0.00072 0.00216 16 5ZZ 0.00000 0.00000 0.00000 -0.00077 -0.00077 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.04748 -0.00112 -0.00112 21 2S 0.00000 0.00000 0.05338 -0.00325 -0.00325 22 3PX 0.00220 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00220 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00048 -0.00009 -0.00009 16 17 18 19 20 16 5ZZ 0.00816 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00070 19 5YZ 0.00000 0.00000 0.00000 0.00070 20 2 H 1S 0.01308 0.00000 0.00000 0.00000 0.21326 21 2S 0.01192 0.00000 0.00000 0.00000 0.10448 22 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00011 0.00000 24 3PZ 0.00105 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 2S 0.12980 22 3PX 0.00000 0.00063 23 3PY 0.00000 0.00000 0.00063 24 3PZ 0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98777 3 2PX 1.99260 4 2PY 1.99260 5 2PZ 1.98854 6 3S 1.46682 7 3PX 1.32096 8 3PY 1.32096 9 3PZ 0.96959 10 4S 0.53961 11 4PX 0.68002 12 4PY 0.68002 13 4PZ 0.27630 14 5XX -0.02350 15 5YY -0.02350 16 5ZZ 0.01638 17 5XY 0.00000 18 5XZ 0.00081 19 5YZ 0.00081 20 2 H 1S 0.48774 21 2S 0.30330 22 3PX 0.00561 23 3PY 0.00561 24 3PZ 0.01232 Condensed to atoms (all electrons): 1 2 1 Cl 16.925259 0.260158 2 H 0.260158 0.554425 Mulliken charges: 1 1 Cl -0.185417 2 H 0.185417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 33.8553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4336 Tot= 1.4336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8523 YY= -13.8523 ZZ= -10.3266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1752 YY= -1.1752 ZZ= 2.3505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4762 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2881 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2881 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3785 YYYY= -15.3785 ZZZZ= -14.2982 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1262 XXZZ= -5.5513 YYZZ= -5.5513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.993895651400D+00 E-N=-1.109165346860D+03 KE= 4.593694770787D+02 Symmetry A1 KE= 3.679419269254D+02 Symmetry A2 KE= 1.031880474527D-50 Symmetry B1 KE= 4.571377507667D+01 Symmetry B2 KE= 4.571377507667D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.557867 136.906923 2 O -9.474374 21.548794 3 O -7.238477 20.533616 4 O -7.228365 20.556618 5 O -7.228365 20.556618 6 O -0.847689 2.936811 7 O -0.474294 2.044820 8 O -0.331619 2.300270 9 O -0.331619 2.300270 10 V 0.013559 1.519616 11 V 0.368048 1.823845 12 V 0.402582 2.260359 13 V 0.436853 2.710816 14 V 0.436853 2.710816 15 V 0.685803 2.596135 16 V 0.800083 2.528023 17 V 0.800083 2.528023 18 V 0.864680 2.625000 19 V 0.864681 2.625000 20 V 1.160066 2.882180 21 V 2.058435 3.031846 22 V 2.058435 3.031846 23 V 2.752264 4.665541 24 V 4.277960 14.807022 Total kinetic energy from orbitals= 4.593694770787D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 1944 in NPA, 2563 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.45132 2 Cl 1 S Cor( 2S) 1.99981 -10.35222 3 Cl 1 S Val( 3S) 1.88648 -0.96439 4 Cl 1 S Ryd( 4S) 0.00134 0.44257 5 Cl 1 S Ryd( 5S) 0.00000 4.23395 6 Cl 1 px Cor( 2p) 2.00000 -7.22435 7 Cl 1 px Val( 3p) 1.99804 -0.33443 8 Cl 1 px Ryd( 4p) 0.00049 0.43853 9 Cl 1 py Cor( 2p) 2.00000 -7.22435 10 Cl 1 py Val( 3p) 1.99804 -0.33443 11 Cl 1 py Ryd( 4p) 0.00049 0.43853 12 Cl 1 pz Cor( 2p) 1.99994 -7.23312 13 Cl 1 pz Val( 3p) 1.38652 -0.29988 14 Cl 1 pz Ryd( 4p) 0.00293 0.48333 15 Cl 1 dxy Ryd( 3d) 0.00000 0.86468 16 Cl 1 dxz Ryd( 3d) 0.00081 0.88093 17 Cl 1 dyz Ryd( 3d) 0.00081 0.88093 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.86468 19 Cl 1 dz2 Ryd( 3d) 0.00822 1.19852 20 H 2 S Val( 1S) 0.71214 -0.10796 21 H 2 S Ryd( 2S) 0.00037 0.54877 22 H 2 px Ryd( 2p) 0.00066 1.97470 23 H 2 py Ryd( 2p) 0.00066 1.97470 24 H 2 pz Ryd( 2p) 0.00226 2.56934 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.28390 9.99974 7.26907 0.01509 17.28390 H 2 0.28390 0.00000 0.71214 0.00396 0.71610 ======================================================================= * Total * 0.00000 9.99974 7.98121 0.01905 18.00000 Natural Population -------------------------------------------------------- Core 9.99974 ( 99.9974% of 10) Valence 7.98121 ( 99.7651% of 8) Natural Minimal Basis 17.98095 ( 99.8942% of 18) Natural Rydberg Basis 0.01905 ( 0.1058% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 5.38)3d( 0.01) H 2 1S( 0.71) 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 17.99827 0.00173 5 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99974 ( 99.997% of 10) Valence Lewis 7.99852 ( 99.982% of 8) ================== ============================ Total Lewis 17.99827 ( 99.990% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00173 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.00173 ( 0.010% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - H 2 ( 64.28%) 0.8018*Cl 1 s( 15.82%)p 5.28( 83.56%)d 0.04( 0.62%) 0.0000 0.0000 -0.3965 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9130 -0.0454 0.0000 0.0000 0.0000 0.0000 -0.0788 ( 35.72%) 0.5977* H 2 s( 99.69%)p 0.00( 0.31%) -0.9984 0.0000 0.0000 0.0000 -0.0560 2. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 3. (1.99981) CR ( 2)Cl 1 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 4. (2.00000) CR ( 3)Cl 1 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 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99994) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99985) LP ( 1)Cl 1 s( 84.23%)p 0.19( 15.76%)d 0.00( 0.01%) 0.0000 0.0000 0.9177 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3968 -0.0118 0.0000 0.0000 0.0000 0.0000 -0.0105 8. (1.99934) LP ( 2)Cl 1 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 0.9997 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0000 9. (1.99934) LP ( 3)Cl 1 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 0.9997 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0000 0.0000 10. (0.00001) RY*( 1)Cl 1 s( 0.05%)p13.02( 0.69%)d99.99( 99.26%) 11. (0.00000) RY*( 2)Cl 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 12. (0.00000) RY*( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5)Cl 1 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 20. (0.00066) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 21. (0.00066) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00039) RY*( 3) H 2 s( 94.78%)p 0.06( 5.22%) -0.0128 0.9734 0.0000 0.0000 0.2285 23. (0.00000) RY*( 4) H 2 s( 5.54%)p17.06( 94.46%) 24. (0.00000) BD*( 1)Cl 1 - H 2 ( 35.72%) 0.5977*Cl 1 s( 15.82%)p 5.28( 83.56%)d 0.04( 0.62%) ( 64.28%) -0.8018* H 2 s( 99.69%)p 0.00( 0.31%) 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 ======================================================================================== 8. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3)Cl 1 -- -- 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 3. CR ( 2)Cl 1 / 22. RY*( 3) H 2 1.52 10.98 0.115 7. LP ( 1)Cl 1 / 22. RY*( 3) H 2 0.52 1.52 0.025 8. LP ( 2)Cl 1 / 20. RY*( 1) H 2 0.95 2.31 0.042 9. LP ( 3)Cl 1 / 21. RY*( 2) H 2 0.95 2.31 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1)Cl 1 - H 2 2.00000 -0.66652 2. CR ( 1)Cl 1 2.00000 -100.45132 3. CR ( 2)Cl 1 1.99981 -10.35233 22(v) 4. CR ( 3)Cl 1 2.00000 -7.22435 5. CR ( 4)Cl 1 2.00000 -7.22435 6. CR ( 5)Cl 1 1.99994 -7.23312 7. LP ( 1)Cl 1 1.99985 -0.88779 22(v) 8. LP ( 2)Cl 1 1.99934 -0.33487 20(v) 9. LP ( 3)Cl 1 1.99934 -0.33487 21(v) 10. RY*( 1)Cl 1 0.00001 1.18446 11. RY*( 2)Cl 1 0.00000 4.23499 12. RY*( 3)Cl 1 0.00000 0.43869 13. RY*( 4)Cl 1 0.00000 0.43869 14. RY*( 5)Cl 1 0.00000 0.47452 15. RY*( 6)Cl 1 0.00000 0.86468 16. RY*( 7)Cl 1 0.00000 0.88121 17. RY*( 8)Cl 1 0.00000 0.88121 18. RY*( 9)Cl 1 0.00000 0.86468 19. RY*( 10)Cl 1 0.00000 0.44012 20. RY*( 1) H 2 0.00066 1.97470 21. RY*( 2) H 2 0.00066 1.97470 22. RY*( 3) H 2 0.00039 0.62851 23. RY*( 4) H 2 0.00000 2.48225 24. BD*( 1)Cl 1 - H 2 0.00000 0.21381 ------------------------------- Total Lewis 17.99827 ( 99.9904%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00173 ( 0.0096%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RB3LYP|6-31G(d,p)|Cl1H1|DAV16|10-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,-2.1071299711,1 .50154797,0.|H,-3.3933963089,1.50154797,0.||Version=EM64W-G09RevD.01|S tate=1-SG|HF=-460.8007787|RMSD=6.840e-010|RMSF=4.760e-005|Dipole=-0.56 40303,0.,0.|Quadrupole=1.7475281,-0.873764,-0.873764,0.,0.,0.|PG=C*V [ C*(H1Cl1)]||@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 10 11:19:16 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dav16\1st Year Labs\GaussView\DIEGOV_HCL_OPTF_LOG.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-2.1071299711,1.50154797,0. H,0,-3.3933963089,1.50154797,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2863 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.107130 1.501548 0.000000 2 1 0 -3.393396 1.501548 0.000000 --------------------------------------------------------------------- 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 17 0 0.000000 0.000000 0.071459 2 1 0 0.000000 0.000000 -1.214807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 311.8242719 311.8242719 Standard basis: 6-31G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 59 primitive gaussians, 24 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9938956514 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= 24 RedAO= T EigKep= 3.86D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dav16\1st Year Labs\GaussView\DIEGOV_HCL_OPTF_LOG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=929190. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -460.800778747 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 24 NOA= 9 NOB= 9 NVA= 15 NVB= 15 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=906237. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.50D-15 1.11D-08 XBig12= 8.69D+00 2.81D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.50D-15 1.11D-08 XBig12= 6.31D-01 3.56D-01. 6 vectors produced by pass 2 Test12= 1.50D-15 1.11D-08 XBig12= 3.05D-03 2.87D-02. 6 vectors produced by pass 3 Test12= 1.50D-15 1.11D-08 XBig12= 3.73D-06 7.72D-04. 6 vectors produced by pass 4 Test12= 1.50D-15 1.11D-08 XBig12= 1.25D-08 3.95D-05. 4 vectors produced by pass 5 Test12= 1.50D-15 1.11D-08 XBig12= 6.71D-12 1.57D-06. 1 vectors produced by pass 6 Test12= 1.50D-15 1.11D-08 XBig12= 1.42D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55787 -9.47437 -7.23848 -7.22837 -7.22837 Alpha occ. eigenvalues -- -0.84769 -0.47429 -0.33162 -0.33162 Alpha virt. eigenvalues -- 0.01356 0.36805 0.40258 0.43685 0.43685 Alpha virt. eigenvalues -- 0.68580 0.80008 0.80008 0.86468 0.86468 Alpha virt. eigenvalues -- 1.16007 2.05843 2.05843 2.75226 4.27796 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.55787 -9.47437 -7.23848 -7.22837 -7.22837 1 1 Cl 1S 0.99600 -0.28467 -0.00189 0.00000 0.00000 2 2S 0.01517 1.02220 0.00687 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99117 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99117 5 2PZ -0.00004 -0.00630 0.99047 0.00000 0.00000 6 3S -0.02109 0.07379 0.00034 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.02799 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02799 9 3PZ -0.00002 -0.00120 0.03045 0.00000 0.00000 10 4S 0.00171 -0.01358 0.00215 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00736 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00736 13 4PZ -0.00010 0.00177 -0.00945 0.00000 0.00000 14 5XX 0.00757 -0.01669 0.00002 0.00000 0.00000 15 5YY 0.00757 -0.01669 0.00002 0.00000 0.00000 16 5ZZ 0.00765 -0.01573 -0.00227 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00048 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00048 20 2 H 1S 0.00005 -0.00124 0.00256 0.00000 0.00000 21 2S -0.00022 0.00300 -0.00358 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00039 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00039 24 3PZ -0.00014 -0.00052 0.00180 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.84769 -0.47429 -0.33162 -0.33162 0.01356 1 1 Cl 1S 0.08094 0.02733 0.00000 0.00000 -0.02450 2 2S -0.36383 -0.12616 0.00000 0.00000 0.10935 3 2PX 0.00000 0.00000 0.00000 -0.28537 0.00000 4 2PY 0.00000 0.00000 -0.28537 0.00000 0.00000 5 2PZ 0.04542 -0.23219 0.00000 0.00000 -0.16901 6 3S 0.73331 0.26253 0.00000 0.00000 -0.26937 7 3PX 0.00000 0.00000 0.00000 0.73005 0.00000 8 3PY 0.00000 0.00000 0.73005 0.00000 0.00000 9 3PZ -0.10749 0.57862 0.00000 0.00000 0.46383 10 4S 0.27027 0.24724 0.00000 0.00000 -0.72349 11 4PX 0.00000 0.00000 0.00000 0.40431 0.00000 12 4PY 0.00000 0.00000 0.40431 0.00000 0.00000 13 4PZ -0.01216 0.16974 0.00000 0.00000 0.86970 14 5XX -0.02029 0.01823 0.00000 0.00000 -0.04396 15 5YY -0.02029 0.01823 0.00000 0.00000 -0.04396 16 5ZZ 0.02126 -0.05761 0.00000 0.00000 0.10069 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.01865 0.00000 19 5YZ 0.00000 0.00000 -0.01865 0.00000 0.00000 20 2 H 1S 0.15655 -0.28655 0.00000 0.00000 0.24920 21 2S 0.04976 -0.24980 0.00000 0.00000 1.50807 22 3PX 0.00000 0.00000 0.00000 0.01771 0.00000 23 3PY 0.00000 0.00000 0.01771 0.00000 0.00000 24 3PZ 0.01666 -0.01719 0.00000 0.00000 -0.01235 11 12 13 14 15 V V V V V Eigenvalues -- 0.36805 0.40258 0.43685 0.43685 0.68580 1 1 Cl 1S -0.05965 -0.02908 0.00000 0.00000 0.03174 2 2S 0.04953 0.06093 0.00000 0.00000 -0.03265 3 2PX 0.00000 0.00000 0.30181 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.30181 0.00000 5 2PZ -0.01296 0.23801 0.00000 0.00000 0.18166 6 3S -1.26616 -0.52380 0.00000 0.00000 0.69859 7 3PX 0.00000 0.00000 -1.16097 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.16097 0.00000 9 3PZ 0.11143 -0.94359 0.00000 0.00000 -0.68346 10 4S 1.96718 0.53999 0.00000 0.00000 -1.76935 11 4PX 0.00000 0.00000 1.23592 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.23592 0.00000 13 4PZ -0.65669 1.18728 0.00000 0.00000 1.39853 14 5XX 0.01771 -0.10155 0.00000 0.00000 0.22138 15 5YY 0.01771 -0.10155 0.00000 0.00000 0.22138 16 5ZZ -0.34067 0.11925 0.00000 0.00000 -0.36859 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01456 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01456 0.00000 20 2 H 1S -0.37076 0.25626 0.00000 0.00000 -0.86160 21 2S -0.41559 -0.05005 0.00000 0.00000 2.18694 22 3PX 0.00000 0.00000 -0.00151 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00151 0.00000 24 3PZ -0.04561 0.04921 0.00000 0.00000 0.01568 16 17 18 19 20 V V V V V Eigenvalues -- 0.80008 0.80008 0.86468 0.86468 1.16007 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00067 2 2S 0.00000 0.00000 0.00000 0.00000 0.03123 3 2PX 0.00000 -0.01330 0.00000 0.00000 0.00000 4 2PY -0.01330 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01605 6 3S 0.00000 0.00000 0.00000 0.00000 0.07366 7 3PX 0.00000 0.03854 0.00000 0.00000 0.00000 8 3PY 0.03854 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00161 10 4S 0.00000 0.00000 0.00000 0.00000 -0.17377 11 4PX 0.00000 0.01602 0.00000 0.00000 0.00000 12 4PY 0.01602 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.24745 14 5XX 0.00000 0.00000 0.86603 0.00000 0.46820 15 5YY 0.00000 0.00000 -0.86603 0.00000 0.46820 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.82389 17 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 18 5XZ 0.00000 0.95579 0.00000 0.00000 0.00000 19 5YZ 0.95579 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.92258 21 2S 0.00000 0.00000 0.00000 0.00000 -0.40876 22 3PX 0.00000 -0.17257 0.00000 0.00000 0.00000 23 3PY -0.17257 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15002 21 22 23 24 V V V V Eigenvalues -- 2.05843 2.05843 2.75226 4.27796 1 1 Cl 1S 0.00000 0.00000 -0.02964 0.16933 2 2S 0.00000 0.00000 0.15175 -0.79433 3 2PX 0.00000 0.01695 0.00000 0.00000 4 2PY 0.01695 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14486 -0.03698 6 3S 0.00000 0.00000 -0.56847 5.51630 7 3PX 0.00000 -0.02927 0.00000 0.00000 8 3PY -0.02927 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.58854 0.15471 10 4S 0.00000 0.00000 -0.52886 0.10823 11 4PX 0.00000 -0.15062 0.00000 0.00000 12 4PY -0.15062 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.26361 -0.05389 14 5XX 0.00000 0.00000 0.47811 -2.41450 15 5YY 0.00000 0.00000 0.47811 -2.41450 16 5ZZ 0.00000 0.00000 -0.47816 -2.60285 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.34207 0.00000 0.00000 19 5YZ 0.34207 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.27266 0.13284 21 2S 0.00000 0.00000 0.64730 -0.06990 22 3PX 0.00000 1.01307 0.00000 0.00000 23 3PY 1.01307 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 1.23432 0.27928 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16070 2 2S -0.61759 2.38693 3 2PX 0.00000 0.00000 2.12770 4 2PY 0.00000 0.00000 0.00000 2.12770 5 2PZ -0.00558 0.02626 0.00000 0.00000 2.07408 6 3S 0.04903 -0.44962 0.00000 0.00000 -0.05556 7 3PX 0.00000 0.00000 -0.36119 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.36119 0.00000 9 3PZ 0.01474 -0.06981 0.00000 0.00000 -0.21812 10 4S 0.06840 -0.28673 0.00000 0.00000 -0.08583 11 4PX 0.00000 0.00000 -0.24536 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.24536 0.00000 13 4PZ 0.00613 -0.03048 0.00000 0.00000 -0.09867 14 5XX 0.02229 -0.02373 0.00000 0.00000 -0.01006 15 5YY 0.02229 -0.02373 0.00000 0.00000 -0.01006 16 5ZZ 0.02449 -0.03288 0.00000 0.00000 0.02438 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00969 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00969 0.00000 20 2 H 1S 0.01048 -0.04410 0.00000 0.00000 0.15238 21 2S -0.00772 0.03290 0.00000 0.00000 0.11338 22 3PX 0.00000 0.00000 -0.01087 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.01087 0.00000 24 3PZ 0.00176 -0.00883 0.00000 0.00000 0.01307 6 7 8 9 10 6 3S 1.22512 7 3PX 0.00000 1.06750 8 3PY 0.00000 0.00000 1.06750 9 3PZ 0.14601 0.00000 0.00000 0.69456 10 4S 0.52412 0.00000 0.00000 0.22817 0.26872 11 4PX 0.00000 0.58991 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.58991 0.00000 0.00000 13 4PZ 0.07154 0.00000 0.00000 0.19846 0.07727 14 5XX -0.02296 0.00000 0.00000 0.02550 -0.00147 15 5YY -0.02296 0.00000 0.00000 0.02550 -0.00147 16 5ZZ -0.00171 0.00000 0.00000 -0.07133 -0.01655 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.02726 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.02726 0.00000 0.00000 20 2 H 1S 0.07896 0.00000 0.00000 -0.36511 -0.05703 21 2S -0.05773 0.00000 0.00000 -0.30000 -0.09672 22 3PX 0.00000 0.02583 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.02583 0.00000 0.00000 24 3PZ 0.01533 0.00000 0.00000 -0.02337 0.00052 11 12 13 14 15 11 4PX 0.32703 12 4PY 0.00000 0.32703 13 4PZ 0.00000 0.00000 0.05810 14 5XX 0.00000 0.00000 0.00662 0.00216 15 5YY 0.00000 0.00000 0.00662 0.00216 0.00216 16 5ZZ 0.00000 0.00000 -0.02009 -0.00232 -0.00232 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01507 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01507 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.10114 -0.01676 -0.01676 21 2S 0.00000 0.00000 -0.08593 -0.01123 -0.01123 22 3PX 0.01432 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.01432 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00628 -0.00129 -0.00129 16 17 18 19 20 16 5ZZ 0.00816 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00070 19 5YZ 0.00000 0.00000 0.00000 0.00070 20 2 H 1S 0.03970 0.00000 0.00000 0.00000 0.21326 21 2S 0.03081 0.00000 0.00000 0.00000 0.15872 22 3PX 0.00000 0.00000 -0.00066 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00066 0.00000 24 3PZ 0.00270 0.00000 0.00000 0.00000 0.01508 21 22 23 24 21 2S 0.12980 22 3PX 0.00000 0.00063 23 3PY 0.00000 0.00000 0.00063 24 3PZ 0.01023 0.00000 0.00000 0.00115 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16070 2 2S -0.16502 2.38693 3 2PX 0.00000 0.00000 2.12770 4 2PY 0.00000 0.00000 0.00000 2.12770 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.07408 6 3S 0.00055 -0.15099 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.11754 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11754 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07098 10 4S 0.00233 -0.07330 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01752 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01752 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00704 14 5XX 0.00006 -0.00364 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00364 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00504 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00002 -0.00102 0.00000 0.00000 -0.00342 21 2S -0.00011 0.00370 0.00000 0.00000 -0.00367 22 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00004 0.00000 24 3PZ 0.00000 -0.00023 0.00000 0.00000 -0.00043 6 7 8 9 10 6 3S 1.22512 7 3PX 0.00000 1.06750 8 3PY 0.00000 0.00000 1.06750 9 3PZ 0.00000 0.00000 0.00000 0.69456 10 4S 0.43286 0.00000 0.00000 0.00000 0.26872 11 4PX 0.00000 0.36830 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.36830 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12390 0.00000 14 5XX -0.01667 0.00000 0.00000 0.00000 -0.00090 15 5YY -0.01667 0.00000 0.00000 0.00000 -0.00090 16 5ZZ -0.00124 0.00000 0.00000 0.00000 -0.01007 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.01589 0.00000 0.00000 0.11774 -0.01754 21 2S -0.02522 0.00000 0.00000 0.09718 -0.06167 22 3PX 0.00000 0.00271 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00271 0.00000 0.00000 24 3PZ 0.00321 0.00000 0.00000 0.00719 0.00007 11 12 13 14 15 11 4PX 0.32703 12 4PY 0.00000 0.32703 13 4PZ 0.00000 0.00000 0.05810 14 5XX 0.00000 0.00000 0.00000 0.00216 15 5YY 0.00000 0.00000 0.00000 0.00072 0.00216 16 5ZZ 0.00000 0.00000 0.00000 -0.00077 -0.00077 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.04748 -0.00112 -0.00112 21 2S 0.00000 0.00000 0.05338 -0.00325 -0.00325 22 3PX 0.00220 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00220 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00048 -0.00009 -0.00009 16 17 18 19 20 16 5ZZ 0.00816 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00070 19 5YZ 0.00000 0.00000 0.00000 0.00070 20 2 H 1S 0.01308 0.00000 0.00000 0.00000 0.21326 21 2S 0.01192 0.00000 0.00000 0.00000 0.10448 22 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00011 0.00000 24 3PZ 0.00105 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 2S 0.12980 22 3PX 0.00000 0.00063 23 3PY 0.00000 0.00000 0.00063 24 3PZ 0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98777 3 2PX 1.99260 4 2PY 1.99260 5 2PZ 1.98854 6 3S 1.46682 7 3PX 1.32096 8 3PY 1.32096 9 3PZ 0.96959 10 4S 0.53961 11 4PX 0.68002 12 4PY 0.68002 13 4PZ 0.27630 14 5XX -0.02350 15 5YY -0.02350 16 5ZZ 0.01638 17 5XY 0.00000 18 5XZ 0.00081 19 5YZ 0.00081 20 2 H 1S 0.48774 21 2S 0.30330 22 3PX 0.00561 23 3PY 0.00561 24 3PZ 0.01232 Condensed to atoms (all electrons): 1 2 1 Cl 16.925259 0.260158 2 H 0.260158 0.554425 Mulliken charges: 1 1 Cl -0.185417 2 H 0.185417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 APT charges: 1 1 Cl -0.199549 2 H 0.199549 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 33.8553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4336 Tot= 1.4336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8523 YY= -13.8523 ZZ= -10.3266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1752 YY= -1.1752 ZZ= 2.3505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4762 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2881 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2881 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3785 YYYY= -15.3785 ZZZZ= -14.2982 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1262 XXZZ= -5.5513 YYZZ= -5.5513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.993895651400D+00 E-N=-1.109165346860D+03 KE= 4.593694770787D+02 Symmetry A1 KE= 3.679419269254D+02 Symmetry A2 KE=-1.031880474527D-50 Symmetry B1 KE= 4.571377507667D+01 Symmetry B2 KE= 4.571377507667D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.557867 136.906923 2 O -9.474374 21.548794 3 O -7.238477 20.533616 4 O -7.228365 20.556618 5 O -7.228365 20.556618 6 O -0.847689 2.936811 7 O -0.474294 2.044820 8 O -0.331619 2.300270 9 O -0.331619 2.300270 10 V 0.013559 1.519616 11 V 0.368048 1.823845 12 V 0.402582 2.260359 13 V 0.436853 2.710816 14 V 0.436853 2.710816 15 V 0.685803 2.596135 16 V 0.800083 2.528023 17 V 0.800083 2.528023 18 V 0.864680 2.625000 19 V 0.864681 2.625000 20 V 1.160066 2.882180 21 V 2.058435 3.031846 22 V 2.058435 3.031846 23 V 2.752264 4.665541 24 V 4.277960 14.807022 Total kinetic energy from orbitals= 4.593694770787D+02 Exact polarizability: 6.335 0.000 6.335 0.000 0.000 13.242 Approx polarizability: 7.750 0.000 7.750 0.000 0.000 18.901 ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 1944 in NPA, 2563 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.45132 2 Cl 1 S Cor( 2S) 1.99981 -10.35222 3 Cl 1 S Val( 3S) 1.88648 -0.96439 4 Cl 1 S Ryd( 4S) 0.00134 0.44257 5 Cl 1 S Ryd( 5S) 0.00000 4.23395 6 Cl 1 px Cor( 2p) 2.00000 -7.22435 7 Cl 1 px Val( 3p) 1.99804 -0.33443 8 Cl 1 px Ryd( 4p) 0.00049 0.43853 9 Cl 1 py Cor( 2p) 2.00000 -7.22435 10 Cl 1 py Val( 3p) 1.99804 -0.33443 11 Cl 1 py Ryd( 4p) 0.00049 0.43853 12 Cl 1 pz Cor( 2p) 1.99994 -7.23312 13 Cl 1 pz Val( 3p) 1.38652 -0.29988 14 Cl 1 pz Ryd( 4p) 0.00293 0.48333 15 Cl 1 dxy Ryd( 3d) 0.00000 0.86468 16 Cl 1 dxz Ryd( 3d) 0.00081 0.88093 17 Cl 1 dyz Ryd( 3d) 0.00081 0.88093 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.86468 19 Cl 1 dz2 Ryd( 3d) 0.00822 1.19852 20 H 2 S Val( 1S) 0.71214 -0.10796 21 H 2 S Ryd( 2S) 0.00037 0.54877 22 H 2 px Ryd( 2p) 0.00066 1.97470 23 H 2 py Ryd( 2p) 0.00066 1.97470 24 H 2 pz Ryd( 2p) 0.00226 2.56934 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.28390 9.99974 7.26907 0.01509 17.28390 H 2 0.28390 0.00000 0.71214 0.00396 0.71610 ======================================================================= * Total * 0.00000 9.99974 7.98121 0.01905 18.00000 Natural Population -------------------------------------------------------- Core 9.99974 ( 99.9974% of 10) Valence 7.98121 ( 99.7651% of 8) Natural Minimal Basis 17.98095 ( 99.8942% of 18) Natural Rydberg Basis 0.01905 ( 0.1058% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 5.38)3d( 0.01) H 2 1S( 0.71) 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 17.99827 0.00173 5 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99974 ( 99.997% of 10) Valence Lewis 7.99852 ( 99.982% of 8) ================== ============================ Total Lewis 17.99827 ( 99.990% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00173 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.00173 ( 0.010% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - H 2 ( 64.28%) 0.8018*Cl 1 s( 15.82%)p 5.28( 83.56%)d 0.04( 0.62%) 0.0000 0.0000 -0.3965 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9130 -0.0454 0.0000 0.0000 0.0000 0.0000 -0.0788 ( 35.72%) 0.5977* H 2 s( 99.69%)p 0.00( 0.31%) -0.9984 0.0000 0.0000 0.0000 -0.0560 2. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 3. (1.99981) CR ( 2)Cl 1 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 4. (2.00000) CR ( 3)Cl 1 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 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99994) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99985) LP ( 1)Cl 1 s( 84.23%)p 0.19( 15.76%)d 0.00( 0.01%) 0.0000 0.0000 0.9177 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3968 -0.0118 0.0000 0.0000 0.0000 0.0000 -0.0105 8. (1.99934) LP ( 2)Cl 1 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 0.9997 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0000 9. (1.99934) LP ( 3)Cl 1 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 0.9997 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0000 0.0000 10. (0.00001) RY*( 1)Cl 1 s( 0.05%)p13.02( 0.69%)d99.99( 99.26%) 11. (0.00000) RY*( 2)Cl 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 12. (0.00000) RY*( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5)Cl 1 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 20. (0.00066) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 21. (0.00066) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00039) RY*( 3) H 2 s( 94.78%)p 0.06( 5.22%) -0.0128 0.9734 0.0000 0.0000 0.2285 23. (0.00000) RY*( 4) H 2 s( 5.54%)p17.06( 94.46%) 24. (0.00000) BD*( 1)Cl 1 - H 2 ( 35.72%) 0.5977*Cl 1 s( 15.82%)p 5.28( 83.56%)d 0.04( 0.62%) ( 64.28%) -0.8018* H 2 s( 99.69%)p 0.00( 0.31%) 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 ======================================================================================== 8. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3)Cl 1 -- -- 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 3. CR ( 2)Cl 1 / 22. RY*( 3) H 2 1.52 10.98 0.115 7. LP ( 1)Cl 1 / 22. RY*( 3) H 2 0.52 1.52 0.025 8. LP ( 2)Cl 1 / 20. RY*( 1) H 2 0.95 2.31 0.042 9. LP ( 3)Cl 1 / 21. RY*( 2) H 2 0.95 2.31 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1)Cl 1 - H 2 2.00000 -0.66652 2. CR ( 1)Cl 1 2.00000 -100.45132 3. CR ( 2)Cl 1 1.99981 -10.35233 22(v) 4. CR ( 3)Cl 1 2.00000 -7.22435 5. CR ( 4)Cl 1 2.00000 -7.22435 6. CR ( 5)Cl 1 1.99994 -7.23312 7. LP ( 1)Cl 1 1.99985 -0.88779 22(v) 8. LP ( 2)Cl 1 1.99934 -0.33487 20(v) 9. LP ( 3)Cl 1 1.99934 -0.33487 21(v) 10. RY*( 1)Cl 1 0.00001 1.18446 11. RY*( 2)Cl 1 0.00000 4.23499 12. RY*( 3)Cl 1 0.00000 0.43869 13. RY*( 4)Cl 1 0.00000 0.43869 14. RY*( 5)Cl 1 0.00000 0.47452 15. RY*( 6)Cl 1 0.00000 0.86468 16. RY*( 7)Cl 1 0.00000 0.88121 17. RY*( 8)Cl 1 0.00000 0.88121 18. RY*( 9)Cl 1 0.00000 0.86468 19. RY*( 10)Cl 1 0.00000 0.44012 20. RY*( 1) H 2 0.00066 1.97470 21. RY*( 2) H 2 0.00066 1.97470 22. RY*( 3) H 2 0.00039 0.62851 23. RY*( 4) H 2 0.00000 2.48225 24. BD*( 1)Cl 1 - H 2 0.00000 0.21381 ------------------------------- Total Lewis 17.99827 ( 99.9904%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00173 ( 0.0096%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0030 -0.0030 0.0050 51.6199 51.6199 2954.5011 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0555609 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 2954.5011 Red. masses -- 1.0360 Frc consts -- 5.3282 IR Inten -- 18.0221 Atom AN X Y Z 1 17 0.00 0.00 0.03 2 1 0.00 0.00 -1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 35.97668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 5.78769 5.78769 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 14.96519 Rotational constant (GHZ): 311.824272 Zero-point vibrational energy 17671.8 (Joules/Mol) 4.22367 (Kcal/Mol) Vibrational temperatures: 4250.86 (Kelvin) Zero-point correction= 0.006731 (Hartree/Particle) Thermal correction to Energy= 0.009091 Thermal correction to Enthalpy= 0.010036 Thermal correction to Gibbs Free Energy= -0.011157 Sum of electronic and zero-point Energies= -460.794048 Sum of electronic and thermal Energies= -460.791687 Sum of electronic and thermal Enthalpies= -460.790743 Sum of electronic and thermal Free Energies= -460.811936 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.705 4.968 44.603 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.671 Rotational 0.592 1.987 7.933 Vibrational 4.224 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.135479D+06 5.131871 11.816569 Total V=0 0.168982D+09 8.227840 18.945301 Vib (Bot) 0.801736D-03 -3.095969 -7.128731 Vib (V=0) 0.100000D+01 0.000000 0.000001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848178D+07 6.928487 15.953430 Rotational 0.199229D+02 1.299353 2.991870 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000082451 0.000000000 0.000000000 2 1 0.000082451 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082451 RMS 0.000047603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082451 RMS 0.000082451 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.32360 ITU= 0 Eigenvalues --- 0.32360 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.72D-63 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43069 -0.00008 0.00000 -0.00025 -0.00025 2.43044 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.050402D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2863 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RB3LYP|6-31G(d,p)|Cl1H1|DAV16|10-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|Cl,-2.1071299711,1.50154797,0.|H ,-3.3933963089,1.50154797,0.||Version=EM64W-G09RevD.01|State=1-SG|HF=- 460.8007787|RMSD=0.000e+000|RMSF=4.760e-005|ZeroPoint=0.0067308|Therma l=0.0090913|Dipole=-0.5640303,0.,0.|DipoleDeriv=-0.1345704,0.,0.,0.,-0 .232039,0.,0.,0.,-0.232039,0.1345704,0.,0.,0.,0.232039,0.,0.,0.,0.2320 39|Polar=13.24168,0.,6.3354597,0.,0.,6.3354597|PG=C*V [C*(H1Cl1)]|NIma g=0||0.32359756,0.,0.00009878,0.,0.,0.00009878,-0.32359756,0.,0.,0.323 59756,0.,-0.00009878,0.,0.,0.00009878,0.,0.,-0.00009878,0.,0.,0.000098 78||0.00008245,0.,0.,-0.00008245,0.,0.|||@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 10 11:19:25 2017.