Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4672. 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 24-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_1.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 -2.16718 -1.78019 1.29 H -1.02294 -2.37584 1.29 H -2.16718 -1.78019 2.58 H -3.25516 -1.08707 1.29 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.29 estimate D2E/DX2 ! ! R2 R(1,3) 1.29 estimate D2E/DX2 ! ! R3 R(1,4) 1.29 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A3 L(2,1,4,3,-1) 180.0 estimate D2E/DX2 ! ! A4 L(2,1,4,3,-2) 175.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 175.0 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 -2.167183 -1.780186 1.290000 2 1 0 -1.022939 -2.375841 1.290000 3 1 0 -2.167183 -1.780186 2.580000 4 1 0 -3.255158 -1.087069 1.290000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 H 1.290000 0.000000 3 H 1.290000 1.824335 0.000000 4 H 1.290000 2.577544 1.824335 0.000000 Stoichiometry ClH3 Framework group CS[SG(ClH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.064745 0.000000 2 1 0 -0.056056 0.059855 1.288772 3 1 0 0.112112 -1.220374 0.000000 4 1 0 -0.056056 0.059855 -1.288772 --------------------------------------------------------------------- Rotational constants (GHZ): 308.4069326 150.6841854 101.4714761 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.7063936787 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.59D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 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 (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1064082. 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) = -461.736113493 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.64710 -9.55157 -7.31447 -7.31007 -7.30465 Alpha occ. eigenvalues -- -0.94398 -0.57244 -0.52312 -0.38775 -0.15724 Alpha virt. eigenvalues -- -0.01180 0.14203 0.36139 0.39801 0.41418 Alpha virt. eigenvalues -- 0.55867 0.60201 0.66449 0.68226 0.73738 Alpha virt. eigenvalues -- 0.75516 0.87095 1.08649 1.34097 1.97952 Alpha virt. eigenvalues -- 2.02833 2.08822 2.12620 2.20262 2.25896 Alpha virt. eigenvalues -- 2.67619 2.73213 3.05234 4.44123 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.64710 -9.55157 -7.31447 -7.31007 -7.30465 1 1 Cl 1S 0.99600 -0.28470 0.00000 -0.00339 0.00011 2 2S 0.01515 1.02259 0.00000 0.01235 -0.00040 3 2PX 0.00001 0.00108 0.00000 -0.06218 0.98939 4 2PY -0.00007 -0.01128 0.00000 0.98876 0.06224 5 2PZ 0.00000 0.00000 0.99037 0.00000 0.00000 6 3S -0.02122 0.07218 0.00000 -0.00072 0.00013 7 3PX 0.00000 0.00010 0.00000 -0.00190 0.02736 8 3PY -0.00001 -0.00162 0.00000 0.02942 0.00168 9 3PZ 0.00000 0.00000 0.03135 0.00000 0.00000 10 4S 0.00199 -0.01731 0.00000 0.00223 0.00003 11 4PX 0.00000 -0.00010 0.00000 0.00057 -0.00702 12 4PY -0.00013 0.00244 0.00000 -0.00870 -0.00039 13 4PZ 0.00000 0.00000 -0.01559 0.00000 0.00000 14 5XX 0.00756 -0.01578 0.00000 0.00051 0.00008 15 5YY 0.00765 -0.01528 0.00000 -0.00241 -0.00010 16 5ZZ 0.00775 -0.01446 0.00000 0.00101 -0.00021 17 5XY -0.00001 -0.00004 0.00000 0.00028 -0.00083 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00084 0.00000 0.00000 20 2 H 1S 0.00003 -0.00105 -0.00217 -0.00027 0.00012 21 2S -0.00019 0.00237 0.00702 -0.00006 -0.00010 22 3PX -0.00001 -0.00004 -0.00004 0.00002 -0.00035 23 3PY 0.00000 -0.00001 0.00008 -0.00045 -0.00002 24 3PZ 0.00016 0.00054 0.00125 0.00019 -0.00010 25 3 H 1S 0.00004 -0.00098 0.00000 0.00258 -0.00007 26 2S -0.00023 0.00358 0.00000 -0.00328 0.00010 27 3PX 0.00001 0.00004 0.00000 -0.00017 -0.00042 28 3PY -0.00014 -0.00046 0.00000 0.00184 -0.00008 29 3PZ 0.00000 0.00000 -0.00038 0.00000 0.00000 30 4 H 1S 0.00003 -0.00105 0.00217 -0.00027 0.00012 31 2S -0.00019 0.00237 -0.00702 -0.00006 -0.00010 32 3PX -0.00001 -0.00004 0.00004 0.00002 -0.00035 33 3PY 0.00000 -0.00001 -0.00008 -0.00045 -0.00002 34 3PZ -0.00016 -0.00054 0.00125 -0.00019 0.00010 6 7 8 9 10 O O O O O Eigenvalues -- -0.94398 -0.57244 -0.52312 -0.38775 -0.15724 1 1 Cl 1S 0.08002 0.00000 0.02001 0.00189 -0.02489 2 2S -0.35716 0.00000 -0.09049 -0.00867 0.11721 3 2PX -0.00237 0.00000 0.02425 -0.28833 -0.01978 4 2PY 0.04215 0.00000 -0.23432 -0.03027 0.08139 5 2PZ 0.00000 -0.24518 0.00000 0.00000 0.00000 6 3S 0.72982 0.00000 0.19809 0.01904 -0.25791 7 3PX 0.00603 0.00000 -0.06111 0.74578 0.05247 8 3PY -0.10234 0.00000 0.59018 0.07806 -0.21341 9 3PZ 0.00000 0.61063 0.00000 0.00000 0.00000 10 4S 0.23705 0.00000 0.14291 0.02132 -0.57224 11 4PX 0.00097 0.00000 -0.01647 0.37544 0.07005 12 4PY -0.01506 0.00000 0.16319 0.03955 -0.27278 13 4PZ 0.00000 0.16537 0.00000 0.00000 0.00000 14 5XX -0.02773 0.00000 0.01449 0.00605 -0.05272 15 5YY 0.00267 0.00000 -0.07566 -0.00251 -0.10637 16 5ZZ 0.00584 0.00000 0.04614 -0.00523 0.19226 17 5XY -0.00289 0.00000 0.00940 -0.02671 0.00391 18 5XZ 0.00000 -0.00258 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01981 0.00000 0.00000 0.00000 20 2 H 1S 0.08478 0.20443 0.06194 -0.01498 0.28198 21 2S 0.01094 0.10612 0.04236 -0.01296 0.64412 22 3PX 0.00053 0.00122 -0.00048 0.01049 0.00229 23 3PY -0.00086 -0.00207 0.00670 0.00126 -0.00557 24 3PZ -0.01002 -0.01758 -0.00423 0.00132 -0.00704 25 3 H 1S 0.12628 0.00000 -0.28928 -0.00105 -0.13942 26 2S 0.02757 0.00000 -0.22607 -0.00132 -0.28821 27 3PX -0.00132 0.00000 0.00133 0.01640 0.00120 28 3PY 0.01471 0.00000 -0.01758 0.00144 -0.00417 29 3PZ 0.00000 0.01024 0.00000 0.00000 0.00000 30 4 H 1S 0.08478 -0.20443 0.06194 -0.01498 0.28198 31 2S 0.01094 -0.10612 0.04236 -0.01296 0.64412 32 3PX 0.00053 -0.00122 -0.00048 0.01049 0.00229 33 3PY -0.00086 0.00207 0.00670 0.00126 -0.00557 34 3PZ 0.01002 -0.01758 0.00423 -0.00132 0.00704 11 12 13 14 15 V V V V V Eigenvalues -- -0.01180 0.14203 0.36139 0.39801 0.41418 1 1 Cl 1S -0.03165 0.00000 -0.02752 -0.00279 -0.04796 2 2S 0.14252 0.00000 0.04124 0.00333 -0.02353 3 2PX 0.01078 0.00000 -0.02708 0.29380 0.00082 4 2PY -0.14985 0.00000 0.22162 0.03289 -0.06280 5 2PZ 0.00000 0.20885 0.00000 0.00000 0.00000 6 3S -0.34936 0.00000 -0.53885 -0.05749 -1.20267 7 3PX -0.03054 0.00000 0.10705 -1.13846 -0.00653 8 3PY 0.41996 0.00000 -0.87499 -0.12658 0.30774 9 3PZ 0.00000 -0.63274 0.00000 0.00000 0.00000 10 4S -1.02435 0.00000 0.60897 0.08838 2.64533 11 4PX -0.05042 0.00000 -0.12034 1.23593 0.04410 12 4PY 0.78016 0.00000 0.99487 0.12877 -1.05820 13 4PZ 0.00000 -1.37060 0.00000 0.00000 0.00000 14 5XX -0.05530 0.00000 -0.03385 -0.00697 0.24624 15 5YY 0.07641 0.00000 0.13365 -0.00326 -0.28032 16 5ZZ 0.00016 0.00000 -0.20694 -0.00110 -0.28229 17 5XY -0.01378 0.00000 -0.01785 0.02730 0.05415 18 5XZ 0.00000 -0.02336 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.02288 0.00000 0.00000 0.00000 20 2 H 1S 0.04133 0.08691 -0.14297 0.00387 -0.20296 21 2S 0.35925 1.58732 0.17102 -0.01257 -0.30631 22 3PX -0.00002 -0.00354 -0.00153 -0.00362 -0.00436 23 3PY 0.00384 0.00040 0.00033 -0.00058 -0.00659 24 3PZ 0.00209 0.00796 0.01822 -0.00153 0.03042 25 3 H 1S 0.23197 0.00000 0.21552 -0.00412 -0.33010 26 2S 1.43234 0.00000 -0.22827 -0.00994 -0.83745 27 3PX 0.00093 0.00000 -0.00421 -0.00224 0.00385 28 3PY -0.00935 0.00000 0.04649 -0.00020 -0.04999 29 3PZ 0.00000 -0.00720 0.00000 0.00000 0.00000 30 4 H 1S 0.04133 -0.08691 -0.14297 0.00387 -0.20296 31 2S 0.35925 -1.58732 0.17102 -0.01257 -0.30631 32 3PX -0.00002 0.00354 -0.00153 -0.00362 -0.00436 33 3PY 0.00384 -0.00040 0.00033 -0.00058 -0.00659 34 3PZ -0.00209 0.00796 -0.01822 0.00153 -0.03042 16 17 18 19 20 V V V V V Eigenvalues -- 0.55867 0.60201 0.66449 0.68226 0.73738 1 1 Cl 1S 0.00000 -0.02717 -0.04235 0.00000 0.00000 2 2S 0.00000 0.02915 0.04028 0.00000 0.00000 3 2PX 0.00000 -0.01995 0.00914 0.00000 0.00000 4 2PY 0.00000 0.11048 -0.14499 0.00000 0.00000 5 2PZ 0.20328 0.00000 0.00000 0.02705 0.06913 6 3S 0.00000 -0.59176 -0.95637 0.00000 0.00000 7 3PX 0.00000 0.07672 -0.03429 0.00000 0.00000 8 3PY 0.00000 -0.42290 0.54539 0.00000 0.00000 9 3PZ -0.95170 0.00000 0.00000 -0.13041 -0.30673 10 4S 0.00000 1.35249 2.55140 0.00000 0.00000 11 4PX 0.00000 -0.13515 0.07103 0.00000 0.00000 12 4PY 0.00000 0.68368 -1.19785 0.00000 0.00000 13 4PZ 3.32635 0.00000 0.00000 0.54960 1.08198 14 5XX 0.00000 -0.14018 -0.38430 0.00000 0.00000 15 5YY 0.00000 -0.36492 0.24236 0.00000 0.00000 16 5ZZ 0.00000 0.43399 0.06981 0.00000 0.00000 17 5XY 0.00000 0.01895 -0.06979 0.00000 0.00000 18 5XZ 0.18873 0.00000 0.00000 -0.02053 -0.90711 19 5YZ -0.05221 0.00000 0.00000 0.89658 -0.04846 20 2 H 1S -0.28152 0.44358 0.26306 0.07074 0.04431 21 2S -1.68272 -1.15544 -0.66368 -0.38711 -0.70662 22 3PX 0.02548 0.00325 -0.00060 -0.00201 -0.13335 23 3PY -0.00755 -0.00783 0.01949 0.12857 -0.00762 24 3PZ 0.05436 -0.01901 0.01701 0.00233 0.00315 25 3 H 1S 0.00000 -0.33560 0.80764 0.00000 0.00000 26 2S 0.00000 0.81283 -2.00194 0.00000 0.00000 27 3PX 0.00000 0.00337 0.00349 0.00000 0.00000 28 3PY 0.00000 -0.02424 -0.02150 0.00000 0.00000 29 3PZ 0.04832 0.00000 0.00000 -0.14664 0.00530 30 4 H 1S 0.28152 0.44358 0.26306 -0.07074 -0.04431 31 2S 1.68272 -1.15544 -0.66368 0.38711 0.70662 32 3PX -0.02548 0.00325 -0.00060 0.00201 0.13335 33 3PY 0.00755 -0.00783 0.01949 -0.12857 0.00762 34 3PZ 0.05436 0.01901 -0.01701 0.00233 0.00315 21 22 23 24 25 V V V V V Eigenvalues -- 0.75516 0.87095 1.08649 1.34097 1.97952 1 1 Cl 1S -0.00031 0.00000 0.00558 -0.00140 -0.00004 2 2S 0.00031 0.00000 0.05456 0.04397 0.00072 3 2PX -0.01867 0.00000 0.00030 -0.00373 -0.00342 4 2PY -0.00238 0.00000 -0.00750 0.01431 -0.00100 5 2PZ 0.00000 -0.18504 0.00000 0.00000 0.00000 6 3S -0.00710 0.00000 0.25426 0.03495 0.00415 7 3PX 0.05850 0.00000 0.00171 0.00884 0.00971 8 3PY 0.00736 0.00000 -0.03072 -0.04813 0.00131 9 3PZ 0.00000 0.65727 0.00000 0.00000 0.00000 10 4S 0.01738 0.00000 -0.76455 -0.18188 -0.02569 11 4PX 0.00000 0.00000 -0.01277 -0.01146 0.01244 12 4PY -0.00233 0.00000 0.35505 0.21063 0.00774 13 4PZ 0.00000 -1.31837 0.00000 0.00000 0.00000 14 5XX -0.15016 0.00000 0.82546 0.38566 -0.06090 15 5YY 0.14595 0.00000 -0.62210 0.50792 0.03769 16 5ZZ 0.00402 0.00000 -0.02722 -0.72165 0.01511 17 5XY 0.94201 0.00000 0.15290 -0.00822 0.25519 18 5XZ 0.00000 -0.12887 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.10747 0.00000 0.00000 0.00000 20 2 H 1S 0.00226 -0.90750 0.18406 0.74097 -0.01889 21 2S -0.00670 1.50048 0.10377 -0.52869 0.02889 22 3PX 0.00579 -0.02527 -0.01451 -0.02412 -0.44601 23 3PY -0.00589 0.01935 0.06049 -0.02304 -0.06279 24 3PZ 0.00044 -0.02374 0.01905 0.14320 -0.03854 25 3 H 1S 0.00315 0.00000 0.85552 -0.36159 0.00996 26 2S -0.00796 0.00000 -0.18083 0.56990 -0.00858 27 3PX -0.16598 0.00000 0.01061 0.00226 0.76782 28 3PY -0.01460 0.00000 -0.11034 0.07143 0.06176 29 3PZ 0.00000 0.04547 0.00000 0.00000 0.00000 30 4 H 1S 0.00226 0.90750 0.18406 0.74097 -0.01889 31 2S -0.00670 -1.50048 0.10377 -0.52869 0.02889 32 3PX 0.00579 0.02527 -0.01451 -0.02412 -0.44601 33 3PY -0.00589 -0.01935 0.06049 -0.02304 -0.06279 34 3PZ -0.00044 -0.02374 -0.01905 -0.14320 0.03854 26 27 28 29 30 V V V V V Eigenvalues -- 2.02833 2.08822 2.12620 2.20262 2.25896 1 1 Cl 1S 0.00000 -0.00582 -0.00048 0.00000 0.00000 2 2S 0.00000 0.00627 -0.00114 0.00000 0.00000 3 2PX 0.00000 -0.00313 0.02898 0.00000 0.00000 4 2PY 0.00000 0.00142 0.00274 0.00000 0.00000 5 2PZ -0.01506 0.00000 0.00000 0.00515 0.01877 6 3S 0.00000 -0.13488 -0.01826 0.00000 0.00000 7 3PX 0.00000 0.00066 -0.05111 0.00000 0.00000 8 3PY 0.00000 0.06406 0.00115 0.00000 0.00000 9 3PZ 0.12886 0.00000 0.00000 -0.01829 -0.11490 10 4S 0.00000 0.19752 0.05496 0.00000 0.00000 11 4PX 0.00000 0.04775 -0.25518 0.00000 0.00000 12 4PY 0.00000 -0.32323 -0.05281 0.00000 0.00000 13 4PZ -0.58705 0.00000 0.00000 -0.07866 0.33339 14 5XX 0.00000 -0.01870 -0.01191 0.00000 0.00000 15 5YY 0.00000 -0.01471 0.02607 0.00000 0.00000 16 5ZZ 0.00000 0.01313 -0.01059 0.00000 0.00000 17 5XY 0.00000 0.00866 0.20907 0.00000 0.00000 18 5XZ 0.01504 0.00000 0.00000 -0.42273 0.07316 19 5YZ 0.04907 0.00000 0.00000 -0.06833 -0.51001 20 2 H 1S 0.11379 -0.00458 0.00716 -0.01524 -0.05152 21 2S 0.21044 -0.04781 -0.03096 0.07216 -0.11098 22 3PX -0.05287 -0.12479 0.55436 0.70619 -0.09988 23 3PY 0.36328 0.69763 0.11142 0.11321 0.60687 24 3PZ 0.10330 -0.01527 0.03987 -0.00355 -0.09666 25 3 H 1S 0.00000 -0.17428 -0.01774 0.00000 0.00000 26 2S 0.00000 0.01972 0.00102 0.00000 0.00000 27 3PX 0.00000 -0.05235 0.65452 0.00000 0.00000 28 3PY 0.00000 0.21891 0.07718 0.00000 0.00000 29 3PZ 0.86490 0.00000 0.00000 -0.00102 -0.51252 30 4 H 1S -0.11379 -0.00458 0.00716 0.01524 0.05152 31 2S -0.21044 -0.04781 -0.03096 -0.07216 0.11098 32 3PX 0.05287 -0.12479 0.55436 -0.70619 0.09988 33 3PY -0.36328 0.69763 0.11142 -0.11321 -0.60687 34 3PZ 0.10330 0.01527 -0.03987 -0.00355 -0.09666 31 32 33 34 V V V V Eigenvalues -- 2.67619 2.73213 3.05234 4.44123 1 1 Cl 1S 0.00000 -0.03805 0.04309 0.16059 2 2S 0.00000 0.20975 -0.21972 -0.75873 3 2PX 0.00000 0.00980 0.01263 -0.00113 4 2PY 0.00000 -0.13700 -0.04974 -0.03158 5 2PZ -0.18269 0.00000 0.00000 0.00000 6 3S 0.00000 -0.71572 0.97702 5.45978 7 3PX 0.00000 -0.03810 -0.05244 0.00476 8 3PY 0.00000 0.53778 0.20252 0.13216 9 3PZ 0.72760 0.00000 0.00000 0.00000 10 4S 0.00000 -0.89034 0.58508 0.07748 11 4PX 0.00000 -0.02631 -0.01006 0.00115 12 4PY 0.00000 0.37698 0.01092 -0.04640 13 4PZ 0.65026 0.00000 0.00000 0.00000 14 5XX 0.00000 0.66554 -0.68249 -2.31434 15 5YY 0.00000 -0.25133 -0.96354 -2.46904 16 5ZZ 0.00000 0.27477 0.61118 -2.82149 17 5XY 0.00000 0.08830 0.02881 0.01518 18 5XZ -0.07351 0.00000 0.00000 0.00000 19 5YZ -0.07970 0.00000 0.00000 0.00000 20 2 H 1S -0.11663 0.06960 -0.25451 0.16856 21 2S -0.66113 0.16448 -0.35517 -0.01593 22 3PX -0.01187 0.03055 -0.05262 0.02235 23 3PY 0.02699 -0.16294 -0.03961 -0.01071 24 3PZ 0.84161 -0.22820 0.84780 -0.35865 25 3 H 1S 0.00000 0.28330 0.11224 0.10870 26 2S 0.00000 0.69847 0.06985 -0.06357 27 3PX 0.00000 -0.10387 -0.03082 -0.02231 28 3PY 0.00000 1.14847 0.40820 0.23754 29 3PZ -0.23694 0.00000 0.00000 0.00000 30 4 H 1S 0.11663 0.06960 -0.25451 0.16856 31 2S 0.66113 0.16448 -0.35517 -0.01593 32 3PX 0.01187 0.03055 -0.05262 0.02235 33 3PY -0.02699 -0.16294 -0.03961 -0.01071 34 3PZ 0.84161 0.22820 -0.84780 0.35865 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16101 2 2S -0.61881 2.39128 3 2PX 0.00052 -0.00244 2.13375 4 2PY -0.00720 0.03321 0.00286 2.09175 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.08189 6 3S 0.05427 -0.47101 0.00588 -0.07749 0.00000 7 3PX -0.00132 0.00625 -0.38076 -0.00782 0.00000 8 3PY 0.01887 -0.08768 -0.00780 -0.26625 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.23733 10 4S 0.08601 -0.36498 0.01589 -0.13663 0.00000 11 4PX -0.00251 0.01201 -0.23404 -0.00326 0.00000 12 4PY 0.01626 -0.07864 -0.00372 -0.14185 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.11197 14 5XX 0.02284 -0.02730 -0.00050 -0.01670 0.00000 15 5YY 0.02663 -0.04417 0.00204 0.01409 0.00000 16 5ZZ 0.01685 0.00331 -0.00295 0.01279 0.00000 17 5XY -0.00037 0.00166 0.01404 -0.00195 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00127 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00806 20 2 H 1S 0.00262 -0.00756 0.00034 0.02443 -0.10454 21 2S -0.03038 0.14058 -0.01620 0.08653 -0.03814 22 3PX 0.00000 -0.00002 -0.00686 0.00000 -0.00068 23 3PY 0.00043 -0.00196 -0.00017 -0.00509 0.00117 24 3PZ -0.00141 0.00738 -0.00086 0.00027 0.01109 25 3 H 1S 0.01619 -0.07246 -0.00896 0.12870 0.00000 26 2S 0.00722 -0.03909 0.00168 0.05488 0.00000 27 3PX -0.00015 0.00078 -0.01025 -0.00192 0.00000 28 3PY 0.00184 -0.00923 -0.00197 0.01236 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00578 30 4 H 1S 0.00262 -0.00756 0.00034 0.02443 0.10454 31 2S -0.03038 0.14058 -0.01620 0.08653 0.03814 32 3PX 0.00000 -0.00002 -0.00686 0.00000 0.00068 33 3PY 0.00043 -0.00196 -0.00017 -0.00509 -0.00117 34 3PZ 0.00141 -0.00738 0.00086 -0.00027 0.01109 6 7 8 9 10 6 3S 1.28884 7 3PX -0.01406 1.12693 8 3PY 0.19722 0.02065 0.82258 9 3PZ 0.00000 0.00000 0.00000 0.74771 10 4S 0.69602 -0.04287 0.36792 0.00000 0.80966 11 4PX -0.02697 0.56898 0.00908 0.00000 -0.06840 12 4PY 0.18526 0.01025 0.31779 0.00000 0.35325 13 4PZ 0.00000 0.00000 0.00000 0.20098 0.00000 14 5XX -0.00991 0.00139 0.04631 0.00000 0.05217 15 5YY 0.02616 -0.00563 -0.04494 0.00000 0.10182 16 5ZZ -0.07498 0.00679 -0.02950 0.00000 -0.20376 17 5XY -0.00354 -0.04067 0.00586 0.00000 -0.00430 18 5XZ 0.00000 0.00000 0.00000 -0.00316 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.02425 0.00000 20 2 H 1S 0.00211 0.00072 -0.06695 0.24953 -0.26542 21 2S -0.29964 0.04321 -0.22921 0.13004 -0.72052 22 3PX -0.00020 0.01593 -0.00001 0.00148 -0.00205 23 3PY 0.00431 0.00046 0.01063 -0.00253 0.00794 24 3PZ -0.01256 0.00162 0.00027 -0.02139 0.00213 25 3 H 1S 0.14145 0.02066 -0.30780 0.00000 0.13676 26 2S 0.09983 -0.00424 -0.14988 0.00000 0.27811 27 3PX -0.00139 0.02438 0.00388 0.00000 -0.00092 28 3PY 0.01665 0.00403 -0.02165 0.00000 0.00680 29 3PZ 0.00000 0.00000 0.00000 0.01248 0.00000 30 4 H 1S 0.00211 0.00072 -0.06695 -0.24953 -0.26542 31 2S -0.29964 0.04321 -0.22921 -0.13004 -0.72052 32 3PX -0.00020 0.01593 -0.00001 -0.00148 -0.00205 33 3PY 0.00431 0.00046 0.01063 0.00253 0.00794 34 3PZ 0.01256 -0.00162 -0.00027 -0.02139 -0.00213 11 12 13 14 15 11 4PX 0.29237 12 4PY -0.01393 0.20583 13 4PZ 0.00000 0.00000 0.05518 14 5XX -0.00337 0.03472 0.00000 0.00820 15 5YY -0.01429 0.03302 0.00000 0.00944 0.03470 16 5ZZ 0.02151 -0.09051 0.00000 -0.01875 -0.04727 17 5XY -0.01981 -0.00110 0.00000 -0.00030 -0.00213 18 5XZ 0.00000 0.00000 -0.00085 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00653 0.00000 0.00000 20 2 H 1S 0.02638 -0.13736 0.06768 -0.03279 -0.06880 21 2S 0.07914 -0.33893 0.03488 -0.06753 -0.14339 22 3PX 0.00822 -0.00059 0.00040 -0.00016 -0.00046 23 3PY -0.00006 0.00536 -0.00069 0.00085 0.00016 24 3PZ 0.00012 0.00286 -0.00585 0.00118 0.00206 25 3 H 1S -0.01054 -0.02229 0.00000 -0.00066 0.07413 26 2S -0.03388 0.08259 0.00000 0.02217 0.09558 27 3PX 0.01244 0.00112 0.00000 0.00018 -0.00055 28 3PY 0.00111 -0.00383 0.00000 -0.00085 0.00362 29 3PZ 0.00000 0.00000 0.00340 0.00000 0.00000 30 4 H 1S 0.02638 -0.13736 -0.06768 -0.03279 -0.06880 31 2S 0.07914 -0.33893 -0.03488 -0.06753 -0.14339 32 3PX 0.00822 -0.00059 -0.00040 -0.00016 -0.00046 33 3PY -0.00006 0.00536 0.00069 0.00085 0.00016 34 3PZ -0.00012 -0.00286 -0.00585 -0.00118 -0.00206 16 17 18 19 20 16 5ZZ 0.07885 17 5XY 0.00262 0.00165 18 5XZ 0.00000 0.00000 0.00001 19 5YZ 0.00000 0.00000 0.00010 0.00079 20 2 H 1S 0.11532 0.00368 -0.00106 -0.00810 0.26511 21 2S 0.25178 0.00646 -0.00055 -0.00422 0.41410 22 3PX 0.00073 -0.00055 -0.00001 -0.00005 0.00150 23 3PY -0.00155 0.00002 0.00001 0.00008 -0.00335 24 3PZ -0.00324 -0.00015 0.00009 0.00069 -0.01343 25 3 H 1S -0.07878 -0.00720 0.00000 0.00000 -0.09302 26 2S -0.13146 -0.00659 0.00000 0.00000 -0.18583 27 3PX 0.00040 -0.00083 0.00000 0.00000 0.00013 28 3PY -0.00305 -0.00052 0.00000 0.00000 -0.00208 29 3PZ 0.00000 0.00000 -0.00005 -0.00040 0.00419 30 4 H 1S 0.11532 0.00368 0.00106 0.00810 0.09793 31 2S 0.25178 0.00646 0.00055 0.00422 0.32738 32 3PX 0.00073 -0.00055 0.00001 0.00005 0.00051 33 3PY -0.00155 0.00002 -0.00001 -0.00008 -0.00165 34 3PZ 0.00324 0.00015 0.00009 0.00069 -0.00096 21 22 23 24 25 21 2S 0.85659 22 3PX 0.00290 0.00023 23 3PY -0.00710 -0.00001 0.00017 24 3PZ -0.01339 -0.00005 0.00012 0.00096 25 3 H 1S -0.20133 -0.00025 -0.00254 0.00188 0.23815 26 2S -0.38978 -0.00110 0.00014 0.00542 0.21810 27 3PX 0.00121 0.00035 0.00005 0.00004 -0.00147 28 3PY -0.00658 0.00004 -0.00021 -0.00008 0.01506 29 3PZ 0.00217 0.00002 -0.00004 -0.00036 0.00000 30 4 H 1S 0.32738 0.00051 -0.00165 0.00096 -0.09302 31 2S 0.81135 0.00239 -0.00623 -0.00596 -0.20133 32 3PX 0.00239 0.00023 0.00000 0.00003 -0.00025 33 3PY -0.00623 0.00000 0.00015 -0.00003 -0.00254 34 3PZ 0.00596 -0.00003 0.00003 0.00028 -0.00188 26 27 28 29 30 26 2S 0.26991 27 3PX -0.00141 0.00055 28 3PY 0.01114 -0.00005 0.00110 29 3PZ 0.00000 0.00000 0.00000 0.00021 30 4 H 1S -0.18583 0.00013 -0.00208 -0.00419 0.26511 31 2S -0.38978 0.00121 -0.00658 -0.00217 0.41410 32 3PX -0.00110 0.00035 0.00004 -0.00002 0.00150 33 3PY 0.00014 0.00005 -0.00021 0.00004 -0.00335 34 3PZ -0.00542 -0.00004 0.00008 -0.00036 0.01343 31 32 33 34 31 2S 0.85659 32 3PX 0.00290 0.00023 33 3PY -0.00710 -0.00001 0.00017 34 3PZ 0.01339 0.00005 -0.00012 0.00096 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16101 2 2S -0.16534 2.39128 3 2PX 0.00000 0.00000 2.13375 4 2PY 0.00000 0.00000 0.00000 2.09175 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.08189 6 3S 0.00061 -0.15817 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12391 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.08665 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07724 10 4S 0.00293 -0.09331 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01671 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01013 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00799 14 5XX 0.00006 -0.00419 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00677 0.00000 0.00000 0.00000 16 5ZZ 0.00004 0.00051 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 0.00001 -0.00017 0.00000 0.00000 -0.00231 21 2S -0.00044 0.01574 0.00002 -0.00001 -0.00123 22 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 24 3PZ 0.00000 -0.00019 0.00000 0.00000 -0.00036 25 3 H 1S 0.00003 -0.00164 -0.00002 -0.00283 0.00000 26 2S 0.00010 -0.00438 0.00000 -0.00176 0.00000 27 3PX 0.00000 0.00000 -0.00004 -0.00001 0.00000 28 3PY 0.00000 -0.00023 -0.00001 -0.00040 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 30 4 H 1S 0.00001 -0.00017 0.00000 0.00000 -0.00231 31 2S -0.00044 0.01574 0.00002 -0.00001 -0.00123 32 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 34 3PZ 0.00000 -0.00019 0.00000 0.00000 -0.00036 6 7 8 9 10 6 3S 1.28884 7 3PX 0.00000 1.12693 8 3PY 0.00000 0.00000 0.82258 9 3PZ 0.00000 0.00000 0.00000 0.74771 10 4S 0.57482 0.00000 0.00000 0.00000 0.80966 11 4PX 0.00000 0.35523 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.19841 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12548 0.00000 14 5XX -0.00719 0.00000 0.00000 0.00000 0.03175 15 5YY 0.01899 0.00000 0.00000 0.00000 0.06197 16 5ZZ -0.05444 0.00000 0.00000 0.00000 -0.12402 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 0.00042 -0.00001 0.00008 0.07983 -0.08131 21 2S -0.13038 -0.00061 0.00028 0.04203 -0.45820 22 3PX 0.00000 0.00164 0.00000 0.00003 -0.00001 23 3PY 0.00000 0.00000 0.00110 0.00000 0.00000 24 3PZ 0.00261 0.00003 0.00000 0.00653 -0.00030 25 3 H 1S 0.02822 0.00058 0.09820 0.00000 0.04190 26 2S 0.04344 -0.00012 0.04831 0.00000 0.17686 27 3PX 0.00003 0.00246 0.00014 0.00000 0.00001 28 3PY 0.00345 0.00014 0.00656 0.00000 0.00096 29 3PZ 0.00000 0.00000 0.00000 0.00129 0.00000 30 4 H 1S 0.00042 -0.00001 0.00008 0.07983 -0.08131 31 2S -0.13038 -0.00061 0.00028 0.04203 -0.45820 32 3PX 0.00000 0.00164 0.00000 0.00003 -0.00001 33 3PY 0.00000 0.00000 0.00110 0.00000 0.00000 34 3PZ 0.00261 0.00003 0.00000 0.00653 -0.00030 11 12 13 14 15 11 4PX 0.29237 12 4PY 0.00000 0.20583 13 4PZ 0.00000 0.00000 0.05518 14 5XX 0.00000 0.00000 0.00000 0.00820 15 5YY 0.00000 0.00000 0.00000 0.00315 0.03470 16 5ZZ 0.00000 0.00000 0.00000 -0.00625 -0.01576 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 -0.00054 0.00024 0.03171 -0.00218 -0.00454 21 2S -0.00214 0.00080 0.02165 -0.01946 -0.04129 22 3PX 0.00126 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00082 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00045 -0.00008 -0.00014 25 3 H 1S -0.00043 0.01041 0.00000 -0.00005 0.02409 26 2S -0.00183 -0.05113 0.00000 0.00640 0.03679 27 3PX 0.00188 0.00002 0.00000 0.00000 0.00003 28 3PY 0.00002 0.00029 0.00000 -0.00006 0.00139 29 3PZ 0.00000 0.00000 0.00052 0.00000 0.00000 30 4 H 1S -0.00054 0.00024 0.03171 -0.00218 -0.00454 31 2S -0.00214 0.00080 0.02165 -0.01946 -0.04129 32 3PX 0.00126 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00082 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00045 -0.00008 -0.00014 16 17 18 19 20 16 5ZZ 0.07885 17 5XY 0.00000 0.00165 18 5XZ 0.00000 0.00000 0.00001 19 5YZ 0.00000 0.00000 0.00000 0.00079 20 2 H 1S 0.03764 0.00000 0.00002 0.00001 0.26511 21 2S 0.09706 0.00000 0.00000 0.00000 0.27260 22 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 24 3PZ 0.00126 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00520 0.00028 0.00000 0.00000 -0.00142 26 2S -0.03786 0.00010 0.00000 0.00000 -0.02572 27 3PX 0.00000 0.00014 0.00000 0.00000 0.00000 28 3PY -0.00020 0.00003 0.00000 0.00000 -0.00002 29 3PZ 0.00000 0.00000 0.00000 0.00007 0.00005 30 4 H 1S 0.03764 0.00000 0.00002 0.00001 0.00003 31 2S 0.09706 0.00000 0.00000 0.00000 0.00965 32 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 34 3PZ 0.00126 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.85659 22 3PX 0.00000 0.00023 23 3PY 0.00000 0.00000 0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00096 25 3 H 1S -0.02787 0.00000 0.00003 -0.00002 0.23815 26 2S -0.14948 -0.00001 -0.00001 -0.00036 0.14357 27 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00044 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00015 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.00965 0.00000 0.00000 0.00000 -0.00142 31 2S 0.11976 0.00000 0.00000 0.00015 -0.02787 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 34 3PZ 0.00015 0.00000 0.00000 0.00000 -0.00002 26 27 28 29 30 26 2S 0.26991 27 3PX 0.00000 0.00055 28 3PY 0.00000 0.00000 0.00110 29 3PZ 0.00000 0.00000 0.00000 0.00021 30 4 H 1S -0.02572 0.00000 -0.00002 0.00005 0.26511 31 2S -0.14948 -0.00001 -0.00044 0.00015 0.27260 32 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 33 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 34 3PZ -0.00036 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.85659 32 3PX 0.00000 0.00023 33 3PY 0.00000 0.00000 0.00017 34 3PZ 0.00000 0.00000 0.00000 0.00096 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98852 3 2PX 1.99306 4 2PY 1.98991 5 2PZ 1.98885 6 3S 1.48388 7 3PX 1.36341 8 3PY 1.09048 9 3PZ 1.05408 10 4S 0.40388 11 4PX 0.62770 12 4PY 0.35744 13 4PZ 0.28080 14 5XX -0.01161 15 5YY 0.06670 16 5ZZ 0.10760 17 5XY 0.00220 18 5XZ 0.00007 19 5YZ 0.00092 20 2 H 1S 0.57917 21 2S 0.60493 22 3PX 0.00313 23 3PY 0.00211 24 3PZ 0.01055 25 3 H 1S 0.51669 26 2S 0.27724 27 3PX 0.00518 28 3PY 0.01212 29 3PZ 0.00247 30 4 H 1S 0.57917 31 2S 0.60493 32 3PX 0.00313 33 3PY 0.00211 34 3PZ 0.01055 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 17.164877 -0.402629 0.426916 -0.402629 2 H -0.402629 1.668258 -0.205140 0.139393 3 H 0.426916 -0.205140 0.797063 -0.205140 4 H -0.402629 0.139393 -0.205140 1.668258 Mulliken charges: 1 1 Cl 0.213464 2 H -0.199883 3 H 0.186301 4 H -0.199883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 52.6344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1845 Y= -1.4229 Z= 0.0000 Tot= 1.4348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.1972 YY= -12.8086 ZZ= -19.2130 XY= -0.2183 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5424 YY= 2.9310 ZZ= -3.4734 XY= -0.2183 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1986 YYY= -2.4275 ZZZ= 0.0000 XYY= 0.2356 XXY= -0.3309 XXZ= 0.0000 XZZ= 0.2059 YZZ= 0.2630 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.9622 YYYY= -18.2524 ZZZZ= -59.1245 XXXY= 0.2236 XXXZ= 0.0000 YYYX= -0.0041 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.0737 XXZZ= -10.0202 YYZZ= -10.1106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0044 N-N= 2.170639367874D+01 E-N=-1.139391190397D+03 KE= 4.607681578345D+02 Symmetry A' KE= 4.159619820163D+02 Symmetry A" KE= 4.480617581815D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.647096 136.907973 2 O -9.551566 21.557140 3 O -7.314470 20.530114 4 O -7.310066 20.544150 5 O -7.304652 20.562873 6 O -0.943980 2.857838 7 O -0.572439 1.872974 8 O -0.523116 1.963793 9 O -0.387748 2.370213 10 O -0.157244 1.217010 11 V -0.011801 1.500288 12 V 0.142030 1.573244 13 V 0.361387 2.099766 14 V 0.398010 2.623729 15 V 0.414183 1.710922 16 V 0.558668 1.870757 17 V 0.602005 1.941063 18 V 0.664492 2.587037 19 V 0.682264 2.388364 20 V 0.737378 2.482499 21 V 0.755165 2.533567 22 V 0.870950 2.833069 23 V 1.086491 2.783302 24 V 1.340971 3.041975 25 V 1.979524 2.894571 26 V 2.028333 2.910180 27 V 2.088223 2.912880 28 V 2.126199 3.013883 29 V 2.202618 3.141059 30 V 2.258959 3.286541 31 V 2.676192 4.272643 32 V 2.732130 4.822293 33 V 3.052340 5.117998 34 V 4.441229 14.087614 Total kinetic energy from orbitals= 4.607681578345D+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: 3724 in NPA, 4761 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.66292 2 Cl 1 S Cor( 2S) 1.99962 -10.29916 3 Cl 1 S Val( 3S) 1.79276 -0.93340 4 Cl 1 S Ryd( 4S) 0.02715 0.48551 5 Cl 1 S Ryd( 5S) 0.00001 4.29692 6 Cl 1 px Cor( 2p) 1.99999 -7.29645 7 Cl 1 px Val( 3p) 1.99310 -0.39230 8 Cl 1 px Ryd( 4p) 0.00277 0.39784 9 Cl 1 py Cor( 2p) 1.99992 -7.30108 10 Cl 1 py Val( 3p) 1.55848 -0.35867 11 Cl 1 py Ryd( 4p) 0.02335 0.42567 12 Cl 1 pz Cor( 2p) 1.99986 -7.30384 13 Cl 1 pz Val( 3p) 1.42740 -0.28739 14 Cl 1 pz Ryd( 4p) 0.00168 0.57727 15 Cl 1 dxy Ryd( 3d) 0.00204 0.79211 16 Cl 1 dxz Ryd( 3d) 0.00005 0.78414 17 Cl 1 dyz Ryd( 3d) 0.00101 0.76173 18 Cl 1 dx2y2 Ryd( 3d) 0.01051 0.92505 19 Cl 1 dz2 Ryd( 3d) 0.06399 1.06882 20 H 2 S Val( 1S) 1.13071 -0.08769 21 H 2 S Ryd( 2S) 0.02047 0.73092 22 H 2 px Ryd( 2p) 0.00021 2.10998 23 H 2 py Ryd( 2p) 0.00015 2.12685 24 H 2 pz Ryd( 2p) 0.00060 2.86449 25 H 3 S Val( 1S) 0.78290 -0.13475 26 H 3 S Ryd( 2S) 0.00781 0.62793 27 H 3 px Ryd( 2p) 0.00050 2.01024 28 H 3 py Ryd( 2p) 0.00066 2.72890 29 H 3 pz Ryd( 2p) 0.00016 2.07430 30 H 4 S Val( 1S) 1.13071 -0.08769 31 H 4 S Ryd( 2S) 0.02047 0.73092 32 H 4 px Ryd( 2p) 0.00021 2.10998 33 H 4 py Ryd( 2p) 0.00015 2.12685 34 H 4 pz Ryd( 2p) 0.00060 2.86449 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.09631 9.99939 6.77175 0.13255 16.90369 H 2 -0.15214 0.00000 1.13071 0.02143 1.15214 H 3 0.20796 0.00000 0.78290 0.00914 0.79204 H 4 -0.15214 0.00000 1.13071 0.02143 1.15214 ======================================================================= * Total * 0.00000 9.99939 9.81607 0.18455 20.00000 Natural Population -------------------------------------------------------- Core 9.99939 ( 99.9939% of 10) Valence 9.81607 ( 98.1607% of 10) Natural Minimal Basis 19.81545 ( 99.0773% of 20) Natural Rydberg Basis 0.18455 ( 0.9227% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.79)3p( 4.98)4S( 0.03)3d( 0.08)4p( 0.03) H 2 1S( 1.13)2S( 0.02) H 3 1S( 0.78)2S( 0.01) H 4 1S( 1.13)2S( 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 19.27939 0.72061 5 3 0 2 3 3 0.36 2(2) 1.90 19.27939 0.72061 5 3 0 2 3 3 0.36 3(1) 1.80 19.27939 0.72061 5 3 0 2 2 3 0.36 4(2) 1.80 19.27939 0.72061 5 3 0 2 2 3 0.36 5(1) 1.70 19.13163 0.86837 5 2 0 3 1 3 0.57 6(2) 1.70 19.27939 0.72061 5 3 0 2 0 3 0.36 7(3) 1.70 19.13163 0.86837 5 2 0 3 1 3 0.57 8(4) 1.70 19.27939 0.72061 5 3 0 2 0 3 0.36 9(1) 1.60 19.13163 0.86837 5 2 0 3 1 3 0.57 10(2) 1.60 19.27939 0.72061 5 3 0 2 0 3 0.36 11(3) 1.60 19.13163 0.86837 5 2 0 3 1 3 0.57 12(4) 1.60 19.27939 0.72061 5 3 0 2 0 3 0.36 13(1) 1.50 19.13163 0.86837 5 2 0 3 1 3 0.57 14(2) 1.50 19.27939 0.72061 5 3 0 2 0 3 0.36 15(3) 1.50 19.13163 0.86837 5 2 0 3 1 3 0.57 16(4) 1.50 19.27939 0.72061 5 3 0 2 0 3 0.36 17(1) 1.90 19.27939 0.72061 5 3 0 2 3 3 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99938 ( 99.994% of 10) Valence Lewis 9.28001 ( 92.800% of 10) ================== ============================ Total Lewis 19.27939 ( 96.397% of 20) ----------------------------------------------------- Valence non-Lewis 0.65762 ( 3.288% of 20) Rydberg non-Lewis 0.06300 ( 0.315% of 20) ================== ============================ Total non-Lewis 0.72061 ( 3.603% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.71803) BD ( 1)Cl 1 - H 2 ( 41.17%) 0.6416*Cl 1 s( 13.10%)p 4.77( 62.44%)d 1.87( 24.46%) 0.0000 -0.0003 0.1854 -0.3108 -0.0016 0.0000 0.0115 0.0563 -0.0002 -0.2238 -0.2672 0.0002 0.7064 -0.0242 0.0151 -0.0040 -0.0188 0.0886 0.4860 ( 58.83%) 0.7670* H 2 s( 99.93%)p 0.00( 0.07%) 0.9971 0.0713 0.0027 -0.0068 -0.0262 2. (1.85896) BD ( 1)Cl 1 - H 3 ( 61.22%) 0.7824*Cl 1 s( 26.17%)p 2.39( 62.56%)d 0.43( 11.27%) 0.0000 -0.0003 -0.4914 -0.1423 -0.0032 0.0000 -0.0537 0.0379 -0.0001 0.7617 -0.2028 0.0000 0.0000 0.0000 0.0222 0.0000 0.0000 0.1323 0.3077 ( 38.78%) 0.6228* H 3 s( 99.91%)p 0.00( 0.09%) -0.9988 -0.0369 0.0030 -0.0307 0.0000 3. (1.71803) BD ( 1)Cl 1 - H 4 ( 41.17%) 0.6416*Cl 1 s( 13.10%)p 4.77( 62.44%)d 1.87( 24.46%) 0.0000 0.0003 -0.1854 0.3108 0.0016 0.0000 -0.0115 -0.0563 0.0002 0.2238 0.2672 0.0002 0.7064 -0.0242 -0.0151 -0.0040 -0.0188 -0.0886 -0.4860 ( 58.83%) 0.7670* H 4 s( 99.93%)p 0.00( 0.07%) -0.9971 -0.0713 -0.0027 0.0068 -0.0262 4. (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 5. (1.99961) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0003 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0004 6. (1.99999) 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 7. (1.99992) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 8. (1.99986) 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99910) LP ( 1)Cl 1 s( 1.04%)p94.68( 98.87%)d 0.09( 0.09%) 0.0000 0.0000 0.1022 0.0009 -0.0002 0.0000 0.9846 0.0296 0.0000 0.1352 0.0037 0.0000 0.0000 0.0000 -0.0291 0.0000 0.0000 0.0066 -0.0010 10. (1.98588) LP ( 2)Cl 1 s( 67.83%)p 0.47( 32.08%)d 0.00( 0.10%) 0.0000 0.0003 0.8232 0.0256 -0.0009 0.0000 -0.1597 -0.0094 0.0001 0.5425 0.0294 0.0000 0.0000 0.0000 0.0052 0.0000 0.0000 0.0100 -0.0287 11. (0.00003) RY*( 1)Cl 1 s( 1.83%)p10.12( 18.53%)d43.47( 79.63%) 12. (0.00000) RY*( 2)Cl 1 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 13. (0.00000) RY*( 3)Cl 1 s( 0.21%)p99.99( 99.38%)d 2.02( 0.41%) 14. (0.00000) RY*( 4)Cl 1 s( 12.94%)p 4.83( 62.51%)d 1.90( 24.55%) 15. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 6)Cl 1 s( 0.09%)p 6.09( 0.55%)d99.99( 99.36%) 17. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 19. (0.00000) RY*( 9)Cl 1 s( 63.72%)p 0.01( 0.55%)d 0.56( 35.73%) 20. (0.02636) RY*( 1) H 2 s( 99.10%)p 0.01( 0.90%) -0.0733 0.9928 -0.0059 0.0163 -0.0932 21. (0.00021) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) -0.0019 0.0067 0.9962 0.0829 0.0243 22. (0.00011) RY*( 3) H 2 s( 0.01%)p99.99( 99.99%) 0.0116 0.0011 -0.0859 0.9799 0.1798 23. (0.00001) RY*( 4) H 2 s( 0.95%)p99.99( 99.05%) 24. (0.00893) RY*( 1) H 3 s( 99.31%)p 0.01( 0.69%) -0.0393 0.9958 0.0004 0.0829 0.0000 25. (0.00050) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) -0.0006 0.0076 -0.9961 -0.0874 0.0000 26. (0.00016) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 27. (0.00001) RY*( 4) H 3 s( 0.78%)p99.99( 99.22%) 28. (0.02636) RY*( 1) H 4 s( 99.10%)p 0.01( 0.90%) -0.0733 0.9928 -0.0059 0.0163 0.0932 29. (0.00021) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) -0.0019 0.0067 0.9962 0.0829 -0.0243 30. (0.00011) RY*( 3) H 4 s( 0.01%)p99.99( 99.99%) 0.0116 0.0011 -0.0859 0.9799 -0.1798 31. (0.00001) RY*( 4) H 4 s( 0.95%)p99.99( 99.05%) 32. (0.27858) BD*( 1)Cl 1 - H 2 ( 58.83%) 0.7670*Cl 1 s( 13.10%)p 4.77( 62.44%)d 1.87( 24.46%) 0.0000 -0.0003 0.1854 -0.3108 -0.0016 0.0000 0.0115 0.0563 -0.0002 -0.2238 -0.2672 0.0002 0.7064 -0.0242 0.0151 -0.0040 -0.0188 0.0886 0.4860 ( 41.17%) -0.6416* H 2 s( 99.93%)p 0.00( 0.07%) 0.9971 0.0713 0.0027 -0.0068 -0.0262 33. (0.10046) BD*( 1)Cl 1 - H 3 ( 38.78%) 0.6228*Cl 1 s( 26.17%)p 2.39( 62.56%)d 0.43( 11.27%) 0.0000 0.0003 0.4914 0.1423 0.0032 0.0000 0.0537 -0.0379 0.0001 -0.7617 0.2028 0.0000 0.0000 0.0000 -0.0222 0.0000 0.0000 -0.1323 -0.3077 ( 61.22%) -0.7824* H 3 s( 99.91%)p 0.00( 0.09%) 0.9988 0.0369 -0.0030 0.0307 0.0000 34. (0.27858) BD*( 1)Cl 1 - H 4 ( 58.83%) 0.7670*Cl 1 s( 13.10%)p 4.77( 62.44%)d 1.87( 24.46%) 0.0000 0.0003 -0.1854 0.3108 0.0016 0.0000 -0.0115 -0.0563 0.0002 0.2238 0.2672 0.0002 0.7064 -0.0242 -0.0151 -0.0040 -0.0188 -0.0886 -0.4860 ( 41.17%) -0.6416* H 4 s( 99.93%)p 0.00( 0.07%) -0.9971 -0.0713 -0.0027 0.0068 -0.0262 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 - H 2 2.5 185.0 144.0 97.9 143.8 -- -- -- 2. BD ( 1)Cl 1 - H 3 90.0 275.0 90.0 271.6 3.4 -- -- -- 3. BD ( 1)Cl 1 - H 4 177.5 185.0 36.0 97.9 143.8 -- -- -- 9. LP ( 1)Cl 1 -- -- 90.0 7.8 -- -- -- -- 10. LP ( 2)Cl 1 -- -- 90.0 106.5 -- -- -- -- 32. BD*( 1)Cl 1 - H 2 2.5 185.0 144.0 97.9 143.8 -- -- -- 33. BD*( 1)Cl 1 - H 3 90.0 275.0 90.0 271.6 3.4 -- -- -- 34. BD*( 1)Cl 1 - H 4 177.5 185.0 36.0 97.9 143.8 -- -- -- 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 / 11. RY*( 1)Cl 1 0.91 1.18 0.031 1. BD ( 1)Cl 1 - H 2 / 14. RY*( 4)Cl 1 1.14 1.08 0.034 1. BD ( 1)Cl 1 - H 2 / 19. RY*( 9)Cl 1 5.95 1.04 0.076 1. BD ( 1)Cl 1 - H 2 / 24. RY*( 1) H 3 0.64 1.00 0.024 1. BD ( 1)Cl 1 - H 2 / 28. RY*( 1) H 4 0.77 1.10 0.028 1. BD ( 1)Cl 1 - H 2 / 33. BD*( 1)Cl 1 - H 3 34.34 0.61 0.135 1. BD ( 1)Cl 1 - H 2 / 34. BD*( 1)Cl 1 - H 4 117.40 0.76 0.268 2. BD ( 1)Cl 1 - H 3 / 11. RY*( 1)Cl 1 1.47 1.45 0.043 2. BD ( 1)Cl 1 - H 3 / 14. RY*( 4)Cl 1 0.84 1.36 0.031 2. BD ( 1)Cl 1 - H 3 / 19. RY*( 9)Cl 1 3.17 1.32 0.060 2. BD ( 1)Cl 1 - H 3 / 20. RY*( 1) H 2 0.75 1.38 0.029 2. BD ( 1)Cl 1 - H 3 / 28. RY*( 1) H 4 0.75 1.38 0.029 2. BD ( 1)Cl 1 - H 3 / 32. BD*( 1)Cl 1 - H 2 33.29 1.04 0.172 2. BD ( 1)Cl 1 - H 3 / 34. BD*( 1)Cl 1 - H 4 33.29 1.04 0.172 3. BD ( 1)Cl 1 - H 4 / 11. RY*( 1)Cl 1 0.91 1.18 0.031 3. BD ( 1)Cl 1 - H 4 / 14. RY*( 4)Cl 1 1.14 1.08 0.034 3. BD ( 1)Cl 1 - H 4 / 19. RY*( 9)Cl 1 5.95 1.04 0.076 3. BD ( 1)Cl 1 - H 4 / 20. RY*( 1) H 2 0.77 1.10 0.028 3. BD ( 1)Cl 1 - H 4 / 24. RY*( 1) H 3 0.64 1.00 0.024 3. BD ( 1)Cl 1 - H 4 / 32. BD*( 1)Cl 1 - H 2 117.40 0.76 0.268 3. BD ( 1)Cl 1 - H 4 / 33. BD*( 1)Cl 1 - H 3 34.34 0.61 0.135 5. CR ( 2)Cl 1 / 24. RY*( 1) H 3 0.67 10.93 0.076 5. CR ( 2)Cl 1 / 33. BD*( 1)Cl 1 - H 3 1.77 10.54 0.125 9. LP ( 1)Cl 1 / 25. RY*( 2) H 3 0.77 2.41 0.038 10. LP ( 2)Cl 1 / 20. RY*( 1) H 2 3.03 1.50 0.060 10. LP ( 2)Cl 1 / 28. RY*( 1) H 4 3.03 1.50 0.060 10. LP ( 2)Cl 1 / 32. BD*( 1)Cl 1 - H 2 3.70 1.16 0.063 10. LP ( 2)Cl 1 / 33. BD*( 1)Cl 1 - H 3 7.65 1.00 0.080 10. LP ( 2)Cl 1 / 34. BD*( 1)Cl 1 - H 4 3.70 1.16 0.063 32. BD*( 1)Cl 1 - H 2 / 11. RY*( 1)Cl 1 7.68 0.41 0.134 32. BD*( 1)Cl 1 - H 2 / 14. RY*( 4)Cl 1 3.03 0.32 0.074 32. BD*( 1)Cl 1 - H 2 / 19. RY*( 9)Cl 1 15.41 0.28 0.156 32. BD*( 1)Cl 1 - H 2 / 20. RY*( 1) H 2 70.60 0.33 0.351 32. BD*( 1)Cl 1 - H 2 / 23. RY*( 4) H 2 1.37 2.41 0.138 33. BD*( 1)Cl 1 - H 3 / 11. RY*( 1)Cl 1 0.57 0.57 0.072 33. BD*( 1)Cl 1 - H 3 / 19. RY*( 9)Cl 1 4.95 0.43 0.184 33. BD*( 1)Cl 1 - H 3 / 24. RY*( 1) H 3 18.88 0.39 0.327 33. BD*( 1)Cl 1 - H 3 / 27. RY*( 4) H 3 0.51 2.47 0.142 33. BD*( 1)Cl 1 - H 3 / 32. BD*( 1)Cl 1 - H 2 24.40 0.16 0.127 33. BD*( 1)Cl 1 - H 3 / 34. BD*( 1)Cl 1 - H 4 24.40 0.16 0.127 34. BD*( 1)Cl 1 - H 4 / 11. RY*( 1)Cl 1 7.68 0.41 0.134 34. BD*( 1)Cl 1 - H 4 / 14. RY*( 4)Cl 1 3.03 0.32 0.074 34. BD*( 1)Cl 1 - H 4 / 19. RY*( 9)Cl 1 15.41 0.28 0.156 34. BD*( 1)Cl 1 - H 4 / 28. RY*( 1) H 4 70.60 0.33 0.351 34. BD*( 1)Cl 1 - H 4 / 31. RY*( 4) H 4 1.37 2.41 0.138 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3Cl) 1. BD ( 1)Cl 1 - H 2 1.71803 -0.36529 34(g),33(g),19(g),14(g) 11(g),28(v),24(v) 2. BD ( 1)Cl 1 - H 3 1.85896 -0.64326 32(g),34(g),19(g),11(g) 14(g),20(v),28(v) 3. BD ( 1)Cl 1 - H 4 1.71803 -0.36529 32(g),33(g),19(g),14(g) 11(g),20(v),24(v) 4. CR ( 1)Cl 1 2.00000 -100.66293 5. CR ( 2)Cl 1 1.99961 -10.29841 33(g),24(v) 6. CR ( 3)Cl 1 1.99999 -7.29644 7. CR ( 4)Cl 1 1.99992 -7.30104 8. CR ( 5)Cl 1 1.99986 -7.30372 9. LP ( 1)Cl 1 1.99910 -0.40079 25(v) 10. LP ( 2)Cl 1 1.98588 -0.76284 33(g),32(g),34(g),20(v) 28(v) 11. RY*( 1)Cl 1 0.00003 0.80980 12. RY*( 2)Cl 1 0.00000 4.29608 13. RY*( 3)Cl 1 0.00000 0.40201 14. RY*( 4)Cl 1 0.00000 0.71780 15. RY*( 5)Cl 1 0.00000 0.57767 16. RY*( 6)Cl 1 0.00000 0.78896 17. RY*( 7)Cl 1 0.00000 0.78400 18. RY*( 8)Cl 1 0.00000 0.76272 19. RY*( 9)Cl 1 0.00000 0.67432 20. RY*( 1) H 2 0.02636 0.73247 21. RY*( 2) H 2 0.00021 2.10847 22. RY*( 3) H 2 0.00011 2.15166 23. RY*( 4) H 2 0.00001 2.80898 24. RY*( 1) H 3 0.00893 0.63000 25. RY*( 2) H 3 0.00050 2.00457 26. RY*( 3) H 3 0.00016 2.07430 27. RY*( 4) H 3 0.00001 2.71074 28. RY*( 1) H 4 0.02636 0.73247 29. RY*( 2) H 4 0.00021 2.10847 30. RY*( 3) H 4 0.00011 2.15166 31. RY*( 4) H 4 0.00001 2.80898 32. BD*( 1)Cl 1 - H 2 0.27858 0.39907 34(g),20(g),13(g),33(g) 19(g),11(g),14(g),23(g) 33. BD*( 1)Cl 1 - H 3 0.10046 0.24130 24(g),32(g),34(g),19(g) 11(g),27(g) 34. BD*( 1)Cl 1 - H 4 0.27858 0.39907 32(g),28(g),13(g),33(g) 19(g),11(g),14(g),31(g) ------------------------------- Total Lewis 19.27939 ( 96.3969%) Valence non-Lewis 0.65762 ( 3.2881%) Rydberg non-Lewis 0.06300 ( 0.3150%) ------------------------------- Total unit 1 20.00000 (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 0.002346362 0.004064019 -0.069742625 2 1 0.097004598 -0.060176999 0.029042826 3 1 0.001266148 0.002193034 0.011656972 4 1 -0.100617109 0.053919946 0.029042826 ------------------------------------------------------------------- Cartesian Forces: Max 0.100617109 RMS 0.052263476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113830755 RMS 0.060839431 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 R2 R3 A1 A2 R1 0.30863 R2 0.00000 0.30863 R3 0.00000 0.00000 0.30863 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.00500 A4 0.00000 0.00500 D1 0.00000 0.00000 0.00500 ITU= 0 Eigenvalues --- 0.00500 0.05667 0.16000 0.30863 0.30863 Eigenvalues --- 0.30863 RFO step: Lambda=-9.03276992D-02 EMin= 5.00366569D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.10487059 RMS(Int)= 0.00665397 Iteration 2 RMS(Cart)= 0.00678496 RMS(Int)= 0.00002721 Iteration 3 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.39D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43775 0.11383 0.00000 0.14889 0.14889 2.58664 R2 2.43775 0.01166 0.00000 0.01525 0.01525 2.45299 R3 2.43775 0.11383 0.00000 0.14889 0.14889 2.58664 A1 1.57080 -0.02360 0.00000 -0.08378 -0.08378 1.48702 A2 1.57080 -0.02360 0.00000 -0.08378 -0.08378 1.48702 A3 3.14159 -0.04720 0.00000 -0.16756 -0.16756 2.97403 A4 3.05433 0.01047 0.00000 0.05729 0.05729 3.11162 D1 3.05433 0.01047 0.00000 0.05729 0.05729 3.11162 Item Value Threshold Converged? Maximum Force 0.113831 0.000450 NO RMS Force 0.060839 0.000300 NO Maximum Displacement 0.136202 0.001800 NO RMS Displacement 0.104698 0.001200 NO Predicted change in Energy=-3.904947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.155527 -1.759997 1.230605 2 1 0 -0.964999 -2.425615 1.345426 3 1 0 -2.164703 -1.775892 2.528544 4 1 0 -3.327233 -1.061779 1.345426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 H 1.368791 0.000000 3 H 1.298069 1.805880 0.000000 4 H 1.368791 2.727673 1.805880 0.000000 Stoichiometry ClH3 Framework group CS[SG(ClH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.076385 0.000000 2 1 0 -0.017371 -0.038664 1.363836 3 1 0 0.034741 -1.221219 0.000000 4 1 0 -0.017371 -0.038664 -1.363836 --------------------------------------------------------------------- Rotational constants (GHZ): 303.8850024 134.7676619 93.3902014 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.8548365003 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.65D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 0.000000 0.000000 0.027925 Ang= 3.20 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1064082. 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) = -461.770389287 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0025 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 0.001475436 0.002555530 -0.022394609 2 1 0.058323340 -0.035672885 0.009100358 3 1 0.000256519 0.000444304 0.004193893 4 1 -0.060055295 0.032673051 0.009100358 ------------------------------------------------------------------- Cartesian Forces: Max 0.060055295 RMS 0.028928136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068838141 RMS 0.034584388 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= -3.43D-02 DEPred=-3.90D-02 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1610D-01 Trust test= 8.78D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25996 R2 0.00023 0.30952 R3 -0.04867 0.00023 0.25996 A1 0.00043 -0.00235 0.00043 0.16620 A2 0.00043 -0.00235 0.00043 0.00620 0.16620 A3 -0.07292 -0.01226 -0.07292 0.03393 0.03393 A4 0.01207 0.00206 0.01207 -0.00569 -0.00569 D1 0.01207 0.00206 0.01207 -0.00569 -0.00569 A3 A4 D1 A3 0.07421 A4 -0.01184 0.00703 D1 -0.01184 0.00202 0.00703 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.09262 0.16000 0.27273 0.30863 Eigenvalues --- 0.31145 RFO step: Lambda=-2.37311832D-02 EMin= 5.24731124D-03 Quartic linear search produced a step of 1.20737. Iteration 1 RMS(Cart)= 0.11190892 RMS(Int)= 0.08928170 Iteration 2 RMS(Cart)= 0.08933443 RMS(Int)= 0.00020208 Iteration 3 RMS(Cart)= 0.00023334 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58664 0.06884 0.17977 0.20130 0.38107 2.96771 R2 2.45299 0.00419 0.01841 0.00149 0.01990 2.47289 R3 2.58664 0.06884 0.17977 0.20130 0.38107 2.96771 A1 1.48702 -0.00291 -0.10115 0.14182 0.04067 1.52769 A2 1.48702 -0.00291 -0.10115 0.14182 0.04067 1.52769 A3 2.97403 -0.00582 -0.20231 0.28365 0.08134 3.05538 A4 3.11162 0.00339 0.06917 -0.01486 0.05431 3.16593 D1 3.11162 0.00339 0.06917 -0.01486 0.05431 -3.11726 Item Value Threshold Converged? Maximum Force 0.068838 0.000450 NO RMS Force 0.034584 0.000300 NO Maximum Displacement 0.348559 0.001800 NO RMS Displacement 0.198183 0.001200 NO Predicted change in Energy=-2.434475D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.142335 -1.737148 1.252029 2 1 0 -0.794322 -2.540059 1.319034 3 1 0 -2.164122 -1.774884 2.559902 4 1 0 -3.511682 -0.971191 1.319034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 H 1.570444 0.000000 3 H 1.308599 2.000399 0.000000 4 H 1.570444 3.137737 2.000399 0.000000 Stoichiometry ClH3 Framework group CS[SG(ClH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.072223 0.000000 2 1 0 0.017296 0.004063 1.568868 3 1 0 -0.034592 -1.235919 0.000000 4 1 0 0.017296 0.004063 -1.568868 --------------------------------------------------------------------- Rotational constants (GHZ): 300.8176143 101.8516827 76.1051151 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.0289090706 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.72D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 0.000000 0.000000 0.026202 Ang= 3.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1064082. 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) = -461.796578153 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -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 -0.001219522 -0.002112275 -0.000136878 2 1 0.009738069 -0.004273208 0.006743772 3 1 0.000051195 0.000088673 -0.013350666 4 1 -0.008569741 0.006296811 0.006743772 ------------------------------------------------------------------- Cartesian Forces: Max 0.013350666 RMS 0.006463719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013346700 RMS 0.009024675 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 DE= -2.62D-02 DEPred=-2.43D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 8.4853D-01 1.6613D+00 Trust test= 1.08D+00 RLast= 5.54D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22968 R2 0.01504 0.31569 R3 -0.07895 0.01504 0.22968 A1 -0.00831 -0.00202 -0.00831 0.16484 A2 -0.00831 -0.00202 -0.00831 0.00484 0.16484 A3 0.00115 -0.00512 0.00115 0.04258 0.04258 A4 0.00787 0.00341 0.00787 -0.00669 -0.00669 D1 0.00787 0.00341 0.00787 -0.00669 -0.00669 A3 A4 D1 A3 0.03326 A4 -0.00383 0.00648 D1 -0.00383 0.00148 0.00648 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00526 0.13195 0.15384 0.16000 0.30863 Eigenvalues --- 0.31881 RFO step: Lambda=-5.47708485D-03 EMin= 5.26226639D-03 Quartic linear search produced a step of 0.24382. Iteration 1 RMS(Cart)= 0.13087966 RMS(Int)= 0.07794354 Iteration 2 RMS(Cart)= 0.07701551 RMS(Int)= 0.00659927 Iteration 3 RMS(Cart)= 0.00622046 RMS(Int)= 0.00001840 Iteration 4 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96771 0.01083 0.09291 0.05308 0.14599 3.11370 R2 2.47289 -0.01335 0.00485 -0.05415 -0.04930 2.42360 R3 2.96771 0.01083 0.09291 0.05308 0.14599 3.11370 A1 1.52769 -0.00617 0.00992 -0.06124 -0.05133 1.47636 A2 1.52769 -0.00617 0.00992 -0.06124 -0.05133 1.47636 A3 3.05538 -0.01235 0.01983 -0.12249 -0.10266 2.95272 A4 3.16593 -0.00225 0.01324 -0.34898 -0.33574 2.83019 D1 -3.11726 -0.00225 0.01324 -0.34898 -0.33574 2.83019 Item Value Threshold Converged? Maximum Force 0.013347 0.000450 NO RMS Force 0.009025 0.000300 NO Maximum Displacement 0.305059 0.001800 NO RMS Displacement 0.174756 0.001200 NO Predicted change in Energy=-3.863805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.235537 -1.898578 1.228238 2 1 0 -0.698073 -2.476639 1.358469 3 1 0 -2.173969 -1.791940 2.504824 4 1 0 -3.504883 -0.856126 1.358469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 H 1.647698 0.000000 3 H 1.282511 1.990280 0.000000 4 H 1.647698 3.241026 1.990280 0.000000 Stoichiometry ClH3 Framework group CS[SG(ClH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.083625 0.000000 2 1 0 -0.195059 -0.141760 1.620513 3 1 0 0.390119 -1.138112 0.000000 4 1 0 -0.195059 -0.141760 -1.620513 --------------------------------------------------------------------- Rotational constants (GHZ): 286.8202819 93.3378734 72.8848399 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.6289007532 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.73D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985993 0.000000 0.000000 -0.166789 Ang= -19.20 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1064082. 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) = -461.790750562 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.014320011 0.024802987 0.000755553 2 1 -0.004956125 -0.015487900 -0.000123072 3 1 0.001570966 0.002720993 -0.000509408 4 1 -0.010934853 -0.012036080 -0.000123072 ------------------------------------------------------------------- Cartesian Forces: Max 0.024802987 RMS 0.010645264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025030590 RMS 0.012618206 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 2 4 3 DE= 5.83D-03 DEPred=-3.86D-03 R=-1.51D+00 Trust test=-1.51D+00 RLast= 5.35D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19236 R2 0.04118 0.29875 R3 -0.11627 0.04118 0.19236 A1 0.01546 -0.01832 0.01546 0.14978 A2 0.01546 -0.01832 0.01546 -0.01022 0.14978 A3 0.00605 -0.00524 0.00605 0.04031 0.04031 A4 -0.00471 0.01915 -0.00471 0.00311 0.00311 D1 -0.00471 0.01915 -0.00471 0.00311 0.00311 A3 A4 D1 A3 0.04052 A4 0.01439 0.03701 D1 0.01439 0.03200 0.03701 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74513. Iteration 1 RMS(Cart)= 0.10973557 RMS(Int)= 0.02349097 Iteration 2 RMS(Cart)= 0.02114890 RMS(Int)= 0.00050986 Iteration 3 RMS(Cart)= 0.00048872 RMS(Int)= 0.00000015 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.60D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11370 0.00080 -0.10878 0.00000 -0.10878 3.00492 R2 2.42360 -0.00021 0.03673 0.00000 0.03673 2.46033 R3 3.11370 0.00080 -0.10878 0.00000 -0.10878 3.00492 A1 1.47636 0.00180 0.03825 0.00000 0.03825 1.51461 A2 1.47636 0.00180 0.03825 0.00000 0.03825 1.51461 A3 2.95272 0.00359 0.07649 0.00000 0.07649 3.02921 A4 2.83019 0.02503 0.25017 0.00000 0.25017 3.08036 D1 2.83019 0.02503 0.25017 0.00000 0.25017 3.08036 Item Value Threshold Converged? Maximum Force 0.025031 0.000450 NO RMS Force 0.012618 0.000300 NO Maximum Displacement 0.235431 0.001800 NO RMS Displacement 0.130030 0.001200 NO Predicted change in Energy=-1.667575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.163608 -1.773994 1.242158 2 1 0 -0.765430 -2.526038 1.331893 3 1 0 -2.169438 -1.784092 2.544056 4 1 0 -3.513986 -0.939158 1.331893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 H 1.590134 0.000000 3 H 1.301950 1.997764 0.000000 4 H 1.590134 3.173760 1.997764 0.000000 Stoichiometry ClH3 Framework group CS[SG(ClH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.074187 0.000000 2 1 0 -0.042646 -0.018109 1.586880 3 1 0 0.085292 -1.224966 0.000000 4 1 0 -0.042646 -0.018109 -1.586880 --------------------------------------------------------------------- Rotational constants (GHZ): 302.5645501 99.4785752 74.9641430 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.9209367866 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.72D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998944 0.000000 0.000000 -0.045937 Ang= -5.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992612 0.000000 0.000000 0.121333 Ang= 13.94 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1064082. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -461.797492778 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -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 0.003061976 0.005303498 0.001733980 2 1 0.004229213 -0.006487748 0.004224366 3 1 0.000441972 0.000765519 -0.010182711 4 1 -0.007733161 0.000418731 0.004224366 ------------------------------------------------------------------- Cartesian Forces: Max 0.010182711 RMS 0.005005191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010190207 RMS 0.006646312 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21869 R2 0.02767 0.25829 R3 -0.08994 0.02767 0.21869 A1 0.00123 -0.04341 0.00123 0.13517 A2 0.00123 -0.04341 0.00123 -0.02483 0.13517 A3 0.00313 -0.01765 0.00313 0.03269 0.03269 A4 0.00306 0.02085 0.00306 0.00372 0.00372 D1 0.00306 0.02085 0.00306 0.00372 0.00372 A3 A4 D1 A3 0.03863 A4 0.01862 0.04427 D1 0.01862 0.03927 0.04427 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05186 0.10778 0.13276 0.16000 0.28430 Eigenvalues --- 0.30863 RFO step: Lambda=-5.10109323D-03 EMin= 5.18578478D-02 Quartic linear search produced a step of 0.00637. Iteration 1 RMS(Cart)= 0.11896906 RMS(Int)= 0.00795043 Iteration 2 RMS(Cart)= 0.00793465 RMS(Int)= 0.00002995 Iteration 3 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.73D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00492 0.00703 0.00024 0.07353 0.07377 3.07869 R2 2.46033 -0.01019 -0.00008 -0.10628 -0.10636 2.35397 R3 3.00492 0.00703 0.00024 0.07353 0.07377 3.07869 A1 1.51461 -0.00387 -0.00008 -0.07200 -0.07208 1.44252 A2 1.51461 -0.00387 -0.00008 -0.07200 -0.07208 1.44252 A3 3.02921 -0.00775 -0.00017 -0.14399 -0.14416 2.88505 A4 3.08036 0.00551 -0.00054 0.11897 0.11843 3.19879 D1 3.08036 0.00551 -0.00054 0.11897 0.11843 -3.08440 Item Value Threshold Converged? Maximum Force 0.010190 0.000450 NO RMS Force 0.006646 0.000300 NO Maximum Displacement 0.191686 0.001800 NO RMS Displacement 0.119159 0.001200 NO Predicted change in Energy=-2.758713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.130696 -1.716989 1.198662 2 1 0 -0.760483 -2.573962 1.404359 3 1 0 -2.163320 -1.773496 2.442620 4 1 0 -3.557963 -0.958836 1.404359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 H 1.629171 0.000000 3 H 1.245668 1.920074 0.000000 4 H 1.629171 3.230252 1.920074 0.000000 Stoichiometry ClH3 Framework group CS[SG(ClH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.083252 0.000000 2 1 0 0.034564 -0.127394 1.615126 3 1 0 -0.069129 -1.160496 0.000000 4 1 0 0.034564 -0.127394 -1.615126 --------------------------------------------------------------------- Rotational constants (GHZ): 319.5448730 96.0428691 73.9320513 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.9805306547 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.71D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998426 0.000000 0.000000 0.056076 Ang= 6.43 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1064082. 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) = -461.796729377 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 -0.002531876 -0.004385337 -0.011234748 2 1 0.003271801 0.002080108 -0.006374186 3 1 -0.000905451 -0.001568288 0.023983119 4 1 0.000165526 0.003873517 -0.006374186 ------------------------------------------------------------------- Cartesian Forces: Max 0.023983119 RMS 0.008374834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024045025 RMS 0.010667136 Search for a local minimum. Step number 6 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 4 3 6 5 DE= 7.63D-04 DEPred=-2.76D-03 R=-2.77D-01 Trust test=-2.77D-01 RLast= 2.85D-01 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21040 R2 0.02070 0.33625 R3 -0.09823 0.02070 0.21040 A1 0.00441 -0.02734 0.00441 0.13421 A2 0.00441 -0.02734 0.00441 -0.02579 0.13421 A3 -0.00334 0.03794 -0.00334 0.04718 0.04718 A4 0.00107 0.00001 0.00107 0.00126 0.00126 D1 0.00107 0.00001 0.00107 0.00126 0.00126 A3 A4 D1 A3 0.07602 A4 0.00326 0.04817 D1 0.00326 0.04316 0.04817 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56716. Iteration 1 RMS(Cart)= 0.06750165 RMS(Int)= 0.00279810 Iteration 2 RMS(Cart)= 0.00269120 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07869 0.00085 -0.04184 0.00000 -0.04184 3.03685 R2 2.35397 0.02405 0.06032 0.00000 0.06032 2.41429 R3 3.07869 0.00085 -0.04184 0.00000 -0.04184 3.03685 A1 1.44252 0.00689 0.04088 0.00000 0.04088 1.48341 A2 1.44252 0.00689 0.04088 0.00000 0.04088 1.48341 A3 2.88505 0.01377 0.08176 0.00000 0.08176 2.96681 A4 3.19879 -0.00481 -0.06717 0.00000 -0.06717 3.13162 D1 -3.08440 -0.00481 -0.06717 0.00000 -0.06717 3.13162 Item Value Threshold Converged? Maximum Force 0.024045 0.000450 NO RMS Force 0.010667 0.000300 NO Maximum Displacement 0.108717 0.001800 NO RMS Displacement 0.067585 0.001200 NO Predicted change in Energy=-1.076705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.149992 -1.750410 1.223003 2 1 0 -0.761443 -2.547130 1.363424 3 1 0 -2.166781 -1.779490 2.500150 4 1 0 -3.534246 -0.946252 1.363424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 H 1.607031 0.000000 3 H 1.277589 1.963770 0.000000 4 H 1.607031 3.201756 1.963770 0.000000 Stoichiometry ClH3 Framework group CS[SG(ClH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.077910 0.000000 2 1 0 -0.006546 -0.062425 1.600878 3 1 0 0.013092 -1.199613 0.000000 4 1 0 -0.006546 -0.062425 -1.600878 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9859216 97.8307638 74.4794013 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.9414348108 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.72D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 0.000000 0.000000 0.025804 Ang= 2.96 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999540 0.000000 0.000000 -0.030327 Ang= -3.48 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1064082. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -461.798593807 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -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 0.000529178 0.000916562 -0.002170575 2 1 0.003078191 -0.002404021 -0.000609669 3 1 0.000013670 0.000023676 0.003389913 4 1 -0.003621039 0.001463782 -0.000609669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621039 RMS 0.002011971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003798274 RMS 0.002428467 Search for a local minimum. Step number 7 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 4 3 6 5 7 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20946 R2 0.01933 0.32071 R3 -0.09917 0.01933 0.20946 A1 0.00370 -0.02863 0.00370 0.13500 A2 0.00370 -0.02863 0.00370 -0.02500 0.13500 A3 -0.00453 0.03515 -0.00453 0.04863 0.04863 A4 0.00530 0.00350 0.00530 0.00095 0.00095 D1 0.00530 0.00350 0.00530 0.00095 0.00095 A3 A4 D1 A3 0.07861 A4 0.00211 0.04790 D1 0.00211 0.04289 0.04790 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08573 0.11148 0.15396 0.16000 0.30863 Eigenvalues --- 0.32453 RFO step: Lambda=-3.13926239D-04 EMin= 8.57275427D-02 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.01860182 RMS(Int)= 0.00007048 Iteration 2 RMS(Cart)= 0.00008381 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.16D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03685 0.00380 0.00000 0.03285 0.03285 3.06970 R2 2.41429 0.00339 0.00000 0.00624 0.00624 2.42053 R3 3.03685 0.00380 0.00000 0.03285 0.03285 3.06970 A1 1.48341 0.00094 0.00000 0.00607 0.00607 1.48947 A2 1.48341 0.00094 0.00000 0.00607 0.00607 1.48947 A3 2.96681 0.00188 0.00000 0.01213 0.01214 2.97895 A4 3.13162 0.00087 0.00000 0.00512 0.00512 3.13674 D1 3.13162 0.00087 0.00000 0.00512 0.00512 3.13674 Item Value Threshold Converged? Maximum Force 0.003798 0.000450 NO RMS Force 0.002428 0.000300 NO Maximum Displacement 0.031046 0.001800 NO RMS Displacement 0.018620 0.001200 NO Predicted change in Energy=-1.573520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.148644 -1.748076 1.226398 2 1 0 -0.746412 -2.557422 1.358412 3 1 0 -2.166731 -1.779404 2.506779 4 1 0 -3.550674 -0.938381 1.358412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 H 1.624415 0.000000 3 H 1.280891 1.985287 0.000000 4 H 1.624415 3.238083 1.985287 0.000000 Stoichiometry ClH3 Framework group CS[SG(ClH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.077241 0.000000 2 1 0 -0.003258 -0.054733 1.619042 3 1 0 0.006516 -1.203634 0.000000 4 1 0 -0.003258 -0.054733 -1.619042 --------------------------------------------------------------------- Rotational constants (GHZ): 311.0315833 95.6497180 73.1539272 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.7957702463 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.72D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002456 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1064082. 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) = -461.798793752 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -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 0.000256907 0.000444975 -0.001108568 2 1 0.000826104 -0.000786274 -0.000045789 3 1 0.000010974 0.000019008 0.001200146 4 1 -0.001093985 0.000322291 -0.000045789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200146 RMS 0.000679418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001199045 RMS 0.000734078 Search for a local minimum. Step number 8 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 3 6 5 7 8 DE= -2.00D-04 DEPred=-1.57D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 3.5676D-01 1.4912D-01 Trust test= 1.27D+00 RLast= 4.97D-02 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19599 R2 0.00320 0.31451 R3 -0.11264 0.00320 0.19599 A1 -0.00280 -0.03297 -0.00280 0.13255 A2 -0.00280 -0.03297 -0.00280 -0.02745 0.13255 A3 -0.00239 0.03557 -0.00239 0.04743 0.04743 A4 0.00019 -0.00153 0.00019 -0.00125 -0.00125 D1 0.00019 -0.00153 0.00019 -0.00125 -0.00125 A3 A4 D1 A3 0.07936 A4 0.00170 0.04644 D1 0.00170 0.04144 0.04644 ITU= 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08269 0.08790 0.15168 0.16000 0.30863 Eigenvalues --- 0.31464 RFO step: Lambda=-3.09949135D-06 EMin= 8.26876867D-02 Quartic linear search produced a step of 0.41733. Iteration 1 RMS(Cart)= 0.00771264 RMS(Int)= 0.00001414 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.72D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06970 0.00110 0.01371 0.00030 0.01401 3.08371 R2 2.42053 0.00120 0.00260 0.00099 0.00359 2.42413 R3 3.06970 0.00110 0.01371 0.00030 0.01401 3.08371 A1 1.48947 0.00013 0.00253 -0.00129 0.00124 1.49071 A2 1.48947 0.00013 0.00253 -0.00129 0.00124 1.49071 A3 2.97895 0.00026 0.00506 -0.00259 0.00248 2.98143 A4 3.13674 0.00042 0.00214 0.00270 0.00484 3.14157 D1 3.13674 0.00042 0.00214 0.00270 0.00484 3.14157 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.013743 0.001800 NO RMS Displacement 0.007714 0.001200 NO Predicted change in Energy=-1.901806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.147312 -1.745769 1.226705 2 1 0 -0.740591 -2.562458 1.357188 3 1 0 -2.166612 -1.779198 2.508918 4 1 0 -3.557947 -0.935857 1.357188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 H 1.631831 0.000000 3 H 1.282794 1.993368 0.000000 4 H 1.631831 3.253202 1.993368 0.000000 Stoichiometry ClH3 Framework group CS[SG(ClH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.077194 0.000000 2 1 0 -0.000012 -0.053348 1.626601 3 1 0 0.000024 -1.205600 0.000000 4 1 0 -0.000012 -0.053348 -1.626601 --------------------------------------------------------------------- Rotational constants (GHZ): 310.2271344 94.7632521 72.5897037 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.7320984367 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.72D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002400 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1064082. 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. SCF Done: E(RB3LYP) = -461.798813749 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -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 0.000000711 0.000001232 0.000011755 2 1 0.000003080 -0.000003087 0.000004745 3 1 0.000000422 0.000000731 -0.000021244 4 1 -0.000004213 0.000001124 0.000004745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021244 RMS 0.000007502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021260 RMS 0.000008822 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 6 5 7 8 9 DE= -2.00D-05 DEPred=-1.90D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 3.5676D-01 6.4464D-02 Trust test= 1.05D+00 RLast= 2.15D-02 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19349 R2 0.00382 0.31556 R3 -0.11514 0.00382 0.19349 A1 0.00027 -0.03219 0.00027 0.13203 A2 0.00027 -0.03219 0.00027 -0.02797 0.13203 A3 -0.00598 0.03320 -0.00598 0.04716 0.04716 A4 -0.00010 -0.00242 -0.00010 -0.00024 -0.00024 D1 -0.00010 -0.00242 -0.00010 -0.00024 -0.00024 A3 A4 D1 A3 0.07891 A4 0.00071 0.04636 D1 0.00071 0.04135 0.04636 ITU= 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.07762 0.08765 0.15077 0.16000 0.30863 Eigenvalues --- 0.31573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00082 -0.00082 Iteration 1 RMS(Cart)= 0.00005477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08371 0.00000 0.00001 0.00005 0.00006 3.08377 R2 2.42413 -0.00002 0.00000 -0.00007 -0.00007 2.42406 R3 3.08371 0.00000 0.00001 0.00005 0.00006 3.08377 A1 1.49071 0.00000 0.00000 -0.00003 -0.00003 1.49069 A2 1.49071 0.00000 0.00000 -0.00003 -0.00003 1.49069 A3 2.98143 -0.00001 0.00000 -0.00006 -0.00006 2.98137 A4 3.14157 0.00000 0.00000 0.00001 0.00002 3.14159 D1 3.14157 0.00000 0.00000 0.00001 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.406211D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6318 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6318 -DE/DX = 0.0 ! ! A1 A(2,1,3) 85.4116 -DE/DX = 0.0 ! ! A2 A(3,1,4) 85.4116 -DE/DX = 0.0 ! ! A3 L(2,1,4,3,-1) 170.8232 -DE/DX = 0.0 ! ! A4 L(2,1,4,3,-2) 179.999 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.147312 -1.745769 1.226705 2 1 0 -0.740591 -2.562458 1.357188 3 1 0 -2.166612 -1.779198 2.508918 4 1 0 -3.557947 -0.935857 1.357188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 H 1.631831 0.000000 3 H 1.282794 1.993368 0.000000 4 H 1.631831 3.253202 1.993368 0.000000 Stoichiometry ClH3 Framework group CS[SG(ClH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.077194 0.000000 2 1 0 -0.000012 -0.053348 1.626601 3 1 0 0.000024 -1.205600 0.000000 4 1 0 -0.000012 -0.053348 -1.626601 --------------------------------------------------------------------- Rotational constants (GHZ): 310.2271344 94.7632521 72.5897037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.65878 -9.56545 -7.32679 -7.32595 -7.31746 Alpha occ. eigenvalues -- -0.92634 -0.53047 -0.49088 -0.39256 -0.19730 Alpha virt. eigenvalues -- -0.02390 0.00728 0.35707 0.39098 0.43332 Alpha virt. eigenvalues -- 0.57582 0.62747 0.68964 0.72234 0.73856 Alpha virt. eigenvalues -- 0.77247 0.79198 0.97795 1.10885 1.99203 Alpha virt. eigenvalues -- 2.00413 2.06657 2.07556 2.10502 2.11457 Alpha virt. eigenvalues -- 2.41424 2.45621 2.72895 4.24029 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.65878 -9.56545 -7.32679 -7.32595 -7.31746 1 1 Cl 1S 0.99600 -0.28470 0.00000 -0.00238 0.00000 2 2S 0.01515 1.02256 0.00000 0.00863 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00002 0.99136 4 2PY -0.00005 -0.00795 0.00000 0.99069 0.00002 5 2PZ 0.00000 0.00000 0.99083 0.00000 0.00000 6 3S -0.02107 0.07287 0.00000 0.00008 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02738 8 3PY -0.00002 -0.00137 0.00000 0.02971 0.00000 9 3PZ 0.00000 0.00000 0.02950 0.00000 0.00000 10 4S 0.00179 -0.01602 0.00000 0.00245 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00715 12 4PY -0.00011 0.00244 0.00000 -0.00920 0.00000 13 4PZ 0.00000 0.00000 -0.01180 0.00000 0.00000 14 5XX 0.00755 -0.01603 0.00000 0.00009 0.00000 15 5YY 0.00763 -0.01534 0.00000 -0.00233 0.00000 16 5ZZ 0.00753 -0.01571 0.00000 0.00016 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00058 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00055 0.00000 0.00000 20 2 H 1S 0.00008 -0.00028 -0.00062 -0.00009 0.00000 21 2S -0.00011 0.00154 0.00364 -0.00015 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00003 23 3PY 0.00001 -0.00006 -0.00005 0.00001 0.00000 24 3PZ -0.00004 0.00046 0.00110 -0.00004 0.00000 25 3 H 1S 0.00004 -0.00101 0.00000 0.00249 0.00000 26 2S -0.00020 0.00357 0.00000 -0.00356 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00039 28 3PY -0.00014 -0.00044 0.00000 0.00172 0.00000 29 3PZ 0.00000 0.00000 -0.00032 0.00000 0.00000 30 4 H 1S 0.00008 -0.00028 0.00062 -0.00009 0.00000 31 2S -0.00011 0.00154 -0.00364 -0.00015 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00003 33 3PY 0.00001 -0.00006 0.00005 0.00001 0.00000 34 3PZ 0.00004 -0.00046 0.00110 0.00004 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.92634 -0.53047 -0.49088 -0.39256 -0.19730 1 1 Cl 1S 0.08122 0.02473 0.00000 0.00000 -0.02325 2 2S -0.36316 -0.11233 0.00000 0.00000 0.09919 3 2PX 0.00000 0.00000 0.00000 -0.29159 0.00000 4 2PY 0.04434 -0.23955 0.00000 -0.00001 0.03423 5 2PZ 0.00000 0.00000 -0.24508 0.00000 0.00000 6 3S 0.74450 0.24419 0.00000 0.00000 -0.27277 7 3PX 0.00000 -0.00001 0.00000 0.75570 0.00001 8 3PY -0.10602 0.60434 0.00000 0.00001 -0.08755 9 3PZ 0.00000 0.00000 0.62555 0.00000 0.00000 10 4S 0.25688 0.19698 0.00000 0.00000 -0.24271 11 4PX 0.00000 0.00000 0.00000 0.37580 0.00001 12 4PY -0.01639 0.16773 0.00000 0.00001 -0.10352 13 4PZ 0.00000 0.00000 0.25007 0.00000 0.00000 14 5XX -0.02524 0.01802 0.00000 0.00000 -0.03196 15 5YY 0.01352 -0.06432 0.00000 0.00000 -0.07026 16 5ZZ -0.00777 0.02980 0.00000 0.00000 0.13467 17 5XY 0.00000 0.00000 0.00000 -0.02126 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.02212 0.00000 0.00000 20 2 H 1S 0.04130 0.02428 0.15738 0.00000 0.26923 21 2S 0.00766 0.02024 0.11683 0.00000 0.56223 22 3PX 0.00000 0.00000 0.00000 0.00601 0.00000 23 3PY -0.00016 0.00468 -0.00034 0.00000 -0.00048 24 3PZ -0.00654 -0.00397 -0.01390 0.00000 -0.01498 25 3 H 1S 0.14337 -0.28566 0.00000 0.00000 -0.09597 26 2S 0.03268 -0.22064 0.00000 0.00000 -0.11129 27 3PX 0.00000 0.00000 0.00000 0.01715 0.00000 28 3PY 0.01583 -0.01770 0.00000 0.00000 -0.00571 29 3PZ 0.00000 0.00000 0.01254 0.00000 0.00000 30 4 H 1S 0.04130 0.02428 -0.15738 0.00000 0.26923 31 2S 0.00766 0.02024 -0.11683 0.00000 0.56223 32 3PX 0.00000 0.00000 0.00000 0.00601 0.00000 33 3PY -0.00016 0.00468 0.00034 0.00000 -0.00048 34 3PZ 0.00654 0.00397 -0.01390 0.00000 0.01498 11 12 13 14 15 V V V V V Eigenvalues -- -0.02390 0.00728 0.35707 0.39098 0.43332 1 1 Cl 1S -0.02658 0.00000 -0.02098 0.00000 -0.06087 2 2S 0.11959 0.00000 0.05095 0.00000 0.00719 3 2PX 0.00000 0.00000 0.00000 0.29502 0.00000 4 2PY -0.16449 0.00000 0.23375 0.00001 0.00267 5 2PZ 0.00000 0.20922 0.00000 0.00000 0.00000 6 3S -0.29401 0.00000 -0.35866 -0.00002 -1.42413 7 3PX -0.00001 0.00000 0.00002 -1.14346 0.00002 8 3PY 0.45859 0.00000 -0.93703 -0.00002 0.04821 9 3PZ 0.00000 -0.59555 0.00000 0.00000 0.00000 10 4S -0.79345 0.00000 0.28245 0.00004 2.71805 11 4PX -0.00001 0.00000 -0.00002 1.24123 -0.00001 12 4PY 0.83890 0.00000 1.23514 0.00002 -0.68682 13 4PZ 0.00000 -0.64142 0.00000 0.00000 0.00000 14 5XX -0.04727 0.00000 -0.09432 0.00000 0.19389 15 5YY 0.10807 0.00000 0.16691 -0.00001 -0.33171 16 5ZZ -0.04095 0.00000 -0.12783 0.00000 -0.22515 17 5XY 0.00000 0.00000 -0.00001 0.01676 0.00001 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00471 0.00000 0.00000 0.00000 20 2 H 1S 0.00084 0.19241 -0.03807 0.00000 -0.04910 21 2S 0.14297 0.85794 0.07217 0.00000 -0.49555 22 3PX 0.00000 0.00000 0.00000 0.01169 0.00000 23 3PY -0.00035 -0.00321 0.01017 0.00000 -0.00848 24 3PZ 0.00559 0.00775 0.01854 0.00000 0.03016 25 3 H 1S 0.26577 0.00000 0.27943 -0.00001 -0.31254 26 2S 1.47065 0.00000 -0.02456 -0.00001 -0.62960 27 3PX 0.00000 0.00000 0.00000 -0.00125 0.00000 28 3PY -0.01020 0.00000 0.05311 0.00000 -0.04450 29 3PZ 0.00000 -0.00591 0.00000 0.00000 0.00000 30 4 H 1S 0.00084 -0.19241 -0.03807 0.00000 -0.04910 31 2S 0.14297 -0.85794 0.07217 0.00000 -0.49555 32 3PX 0.00000 0.00000 0.00000 0.01169 0.00000 33 3PY -0.00035 0.00321 0.01017 0.00000 -0.00848 34 3PZ -0.00559 0.00775 -0.01854 0.00000 -0.03016 16 17 18 19 20 V V V V V Eigenvalues -- 0.57582 0.62747 0.68964 0.72234 0.73856 1 1 Cl 1S 0.00000 0.02517 -0.02203 0.00000 0.00000 2 2S 0.00000 -0.01339 0.02644 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01449 4 2PY 0.00000 0.17550 -0.01311 0.00000 0.00000 5 2PZ 0.27354 0.00000 0.00000 -0.07475 0.00000 6 3S 0.00000 0.57982 -0.50648 0.00000 0.00000 7 3PX 0.00000 0.00001 0.00000 0.00000 0.04283 8 3PY 0.00000 -0.66679 0.03601 0.00000 0.00000 9 3PZ -1.18609 0.00000 0.00000 0.30335 0.00000 10 4S 0.00000 -1.71465 1.09332 0.00000 0.00000 11 4PX 0.00000 -0.00003 -0.00001 0.00000 0.01381 12 4PY 0.00000 1.39926 -0.09471 0.00000 0.00000 13 4PZ 2.48521 0.00000 0.00000 -0.58695 0.00000 14 5XX 0.00000 0.12929 -0.49592 0.00000 -0.00003 15 5YY 0.00000 -0.39899 -0.07638 0.00000 0.00003 16 5ZZ 0.00000 0.36582 0.60954 0.00000 0.00000 17 5XY 0.00000 0.00001 -0.00001 0.00000 0.95691 18 5XZ 0.00001 0.00000 0.00000 -0.00003 0.00000 19 5YZ 0.21107 0.00000 0.00000 0.92143 0.00000 20 2 H 1S 0.01465 -0.03995 0.54970 -0.05228 0.00000 21 2S -1.17239 0.06280 -0.87791 0.35657 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00323 23 3PY 0.01604 0.00083 0.01551 0.06590 0.00000 24 3PZ 0.03761 -0.06316 -0.11017 0.01973 0.00000 25 3 H 1S 0.00000 -0.80786 0.18183 0.00000 0.00000 26 2S 0.00000 2.14969 -0.23954 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.16792 28 3PY 0.00000 0.00849 -0.02701 0.00000 0.00000 29 3PZ -0.01914 0.00000 0.00000 -0.16182 0.00000 30 4 H 1S -0.01465 -0.03995 0.54970 0.05228 0.00000 31 2S 1.17239 0.06280 -0.87791 -0.35657 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 -0.00323 33 3PY -0.01604 0.00083 0.01551 -0.06590 0.00000 34 3PZ 0.03761 0.06316 0.11017 0.01973 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.77247 0.79198 0.97795 1.10885 1.99203 1 1 Cl 1S 0.00000 0.00000 0.01640 0.00118 0.00000 2 2S 0.00000 0.00000 0.00162 0.04229 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.02101 4 2PY 0.00000 0.00000 0.03123 -0.02522 0.00000 5 2PZ -0.00001 -0.00475 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.42181 0.11036 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.06684 8 3PY 0.00000 0.00000 -0.15046 0.03814 0.00000 9 3PZ 0.00002 -0.06094 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.67363 -0.38233 0.00000 11 4PX 0.00000 0.00000 -0.00001 0.00000 -0.02802 12 4PY 0.00000 0.00000 0.53137 0.18895 0.00000 13 4PZ -0.00009 -0.17723 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.62064 0.52460 -0.00001 15 5YY 0.00000 0.00000 -0.06802 -0.76961 0.00001 16 5ZZ 0.00000 0.00000 -0.48109 0.38321 0.00000 17 5XY 0.00000 0.00000 0.00002 0.00003 0.28965 18 5XZ 0.98752 -0.00012 0.00000 0.00000 0.00000 19 5YZ 0.00002 -0.03551 0.00000 0.00000 0.00000 20 2 H 1S -0.00011 -0.91249 0.73144 -0.17182 0.00000 21 2S 0.00015 0.93153 -0.51062 0.27021 0.00000 22 3PX 0.07639 -0.00001 0.00000 0.00000 -0.35033 23 3PY 0.00000 -0.00680 -0.00173 0.06575 -0.00001 24 3PZ 0.00001 0.03704 0.07588 -0.03645 0.00000 25 3 H 1S 0.00000 0.00000 0.01138 0.96497 0.00000 26 2S 0.00000 0.00000 0.65259 -0.49592 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.87376 28 3PY 0.00000 0.00000 -0.01772 -0.13086 0.00002 29 3PZ 0.00001 0.07740 0.00000 0.00000 0.00000 30 4 H 1S 0.00011 0.91249 0.73144 -0.17182 0.00000 31 2S -0.00015 -0.93153 -0.51062 0.27021 0.00000 32 3PX -0.07639 0.00001 0.00000 0.00000 -0.35033 33 3PY 0.00000 0.00680 -0.00173 0.06575 -0.00001 34 3PZ 0.00001 0.03704 -0.07588 0.03645 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.00413 2.06657 2.07556 2.10502 2.11457 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.00359 0.00000 2 2S 0.00000 0.00000 0.00000 0.00140 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00256 4 2PY 0.00000 0.00000 0.00000 -0.02098 0.00000 5 2PZ -0.01866 0.00000 0.00632 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.09501 -0.00001 7 3PX 0.00000 0.00000 0.00000 0.00000 0.05760 8 3PY 0.00000 0.00000 0.00000 0.13041 0.00001 9 3PZ 0.09363 0.00000 -0.02347 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.14264 0.00001 11 4PX 0.00000 0.00000 0.00000 0.00001 -0.25643 12 4PY 0.00000 0.00000 0.00000 -0.30112 -0.00001 13 4PZ -0.16204 -0.00001 -0.02340 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 -0.01978 0.00000 15 5YY 0.00000 0.00000 0.00000 0.05610 0.00001 16 5ZZ 0.00000 0.00000 0.00000 -0.03790 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.00001 0.17784 18 5XZ 0.00000 -0.16918 0.00001 0.00000 0.00000 19 5YZ 0.20030 -0.00001 -0.26119 0.00000 0.00000 20 2 H 1S 0.12746 0.00000 -0.06180 0.00473 0.00000 21 2S -0.07980 0.00001 0.09227 -0.04115 0.00000 22 3PX -0.00002 0.70432 -0.00003 -0.00003 0.62328 23 3PY 0.27929 0.00004 0.64672 0.70995 0.00003 24 3PZ 0.24934 0.00001 -0.07231 0.04021 0.00001 25 3 H 1S 0.00000 0.00000 0.00000 -0.15862 -0.00001 26 2S 0.00000 0.00000 0.00000 0.01353 0.00000 27 3PX 0.00000 0.00000 0.00000 -0.00002 0.51572 28 3PY 0.00000 0.00000 0.00000 0.11002 0.00001 29 3PZ 0.85747 0.00000 -0.37880 0.00000 0.00000 30 4 H 1S -0.12746 0.00000 0.06180 0.00473 0.00000 31 2S 0.07980 -0.00001 -0.09227 -0.04115 0.00000 32 3PX 0.00002 -0.70432 0.00003 -0.00003 0.62328 33 3PY -0.27929 -0.00004 -0.64672 0.70995 0.00003 34 3PZ 0.24934 0.00001 -0.07231 -0.04021 -0.00001 31 32 33 34 V V V V Eigenvalues -- 2.41424 2.45621 2.72895 4.24029 1 1 Cl 1S 0.00000 0.01949 -0.02613 0.16696 2 2S 0.00000 -0.15928 0.13613 -0.79125 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01855 -0.14134 -0.03784 5 2PZ -0.05395 0.00000 0.00000 0.00000 6 3S 0.00000 0.35716 -0.48503 5.46914 7 3PX 0.00000 0.00000 -0.00001 0.00000 8 3PY 0.00000 -0.05563 0.57522 0.15992 9 3PZ 0.06679 0.00000 0.00000 0.00000 10 4S 0.00000 0.92610 -0.52551 0.19846 11 4PX 0.00000 0.00000 -0.00001 0.00000 12 4PY 0.00000 -0.24492 0.29841 -0.07902 13 4PZ 0.88987 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.58288 0.43060 -2.41166 15 5YY 0.00000 -0.38385 -0.52844 -2.59102 16 5ZZ 0.00000 0.18292 0.48396 -2.43787 17 5XY 0.00000 0.00000 0.00002 0.00000 18 5XZ -0.00001 0.00000 0.00000 0.00000 19 5YZ -0.19968 0.00000 0.00000 0.00000 20 2 H 1S 0.03700 0.02623 0.04429 -0.01663 21 2S -0.58283 -0.32915 -0.02826 -0.03908 22 3PX -0.00001 -0.00001 0.00000 0.00000 23 3PY -0.04889 -0.02282 -0.07351 0.00245 24 3PZ 0.72565 0.73547 0.08017 -0.07884 25 3 H 1S 0.00000 -0.06608 0.28404 0.12779 26 2S 0.00000 -0.29440 0.66411 -0.09671 27 3PX 0.00000 0.00001 -0.00002 -0.00001 28 3PY 0.00000 -0.13998 1.22969 0.27568 29 3PZ -0.40790 0.00000 0.00000 0.00000 30 4 H 1S -0.03700 0.02623 0.04429 -0.01663 31 2S 0.58283 -0.32915 -0.02826 -0.03908 32 3PX 0.00001 -0.00001 0.00000 0.00000 33 3PY 0.04889 -0.02282 -0.07351 0.00245 34 3PZ 0.72565 -0.73547 -0.08017 0.07884 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16166 2 2S -0.62127 2.40057 3 2PX 0.00000 0.00000 2.13564 4 2PY -0.00653 0.02925 0.00000 2.08410 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.08361 6 3S 0.06224 -0.50133 0.00000 -0.07064 0.00000 7 3PX 0.00000 0.00000 -0.38643 0.00000 0.00000 8 3PY 0.01735 -0.07843 0.00000 -0.24604 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.24817 10 4S 0.07544 -0.31165 0.00000 -0.08310 0.00000 11 4PX 0.00000 0.00000 -0.23333 0.00000 0.00000 12 4PY 0.00889 -0.04148 0.00000 -0.10717 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.14596 14 5XX 0.02244 -0.02461 0.00000 -0.01262 0.00000 15 5YY 0.02623 -0.04050 0.00000 0.02283 0.00000 16 5ZZ 0.01790 -0.00623 0.00000 -0.00518 0.00000 17 5XY 0.00000 0.00000 0.01125 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 0.00976 20 2 H 1S -0.00429 0.01738 0.00000 0.01030 -0.07836 21 2S -0.02499 0.10457 0.00000 0.02916 -0.05005 22 3PX 0.00000 0.00000 -0.00343 0.00000 0.00000 23 3PY 0.00027 -0.00116 0.00000 -0.00226 0.00007 24 3PZ -0.00091 0.00361 0.00000 0.00020 0.00899 25 3 H 1S 0.01427 -0.06101 0.00000 0.14796 0.00000 26 2S -0.00285 0.01098 0.00000 0.09388 0.00000 27 3PX 0.00000 0.00000 -0.01078 0.00000 0.00000 28 3PY 0.00192 -0.00953 0.00000 0.01291 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00679 30 4 H 1S -0.00429 0.01738 0.00000 0.01030 0.07836 31 2S -0.02499 0.10457 0.00000 0.02916 0.05005 32 3PX 0.00000 0.00000 -0.00343 0.00000 0.00000 33 3PY 0.00027 -0.00116 0.00000 -0.00226 -0.00007 34 3PZ 0.00091 -0.00361 0.00000 -0.00020 0.00899 6 7 8 9 10 6 3S 1.38814 7 3PX 0.00000 1.14368 8 3PY 0.18484 0.00001 0.77004 9 3PZ 0.00000 0.00000 0.00000 0.78435 10 4S 0.60869 -0.00001 0.22630 0.00000 0.32792 11 4PX 0.00000 0.56759 0.00001 0.00000 0.00000 12 4PY 0.11435 0.00001 0.22378 0.00000 0.10779 13 4PZ 0.00000 0.00000 0.00000 0.31216 0.00000 14 5XX -0.01401 0.00000 0.03278 0.00000 0.01019 15 5YY 0.02449 0.00000 -0.06840 0.00000 0.01622 16 5ZZ -0.07309 0.00000 0.01414 0.00000 -0.05709 17 5XY 0.00000 -0.03217 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 -0.02771 0.00000 20 2 H 1S -0.07356 0.00000 -0.02656 0.19685 -0.09989 21 2S -0.28520 0.00001 -0.07561 0.14638 -0.26105 22 3PX 0.00000 0.00908 0.00000 0.00000 0.00000 23 3PY 0.00229 0.00000 0.00577 -0.00043 0.00199 24 3PZ -0.00344 0.00000 -0.00079 -0.01732 0.00233 25 3 H 1S 0.12617 0.00001 -0.35872 0.00000 0.00775 26 2S 0.00215 0.00000 -0.25435 0.00000 -0.01624 27 3PX 0.00000 0.02590 0.00000 0.00000 0.00000 28 3PY 0.01798 0.00000 -0.02364 0.00000 0.00395 29 3PZ 0.00000 0.00000 0.00000 0.01567 0.00000 30 4 H 1S -0.07356 0.00000 -0.02656 -0.19685 -0.09989 31 2S -0.28520 0.00001 -0.07561 -0.14638 -0.26105 32 3PX 0.00000 0.00908 0.00000 0.00000 0.00000 33 3PY 0.00229 0.00000 0.00577 0.00043 0.00199 34 3PZ 0.00344 0.00000 0.00079 -0.01732 -0.00233 11 12 13 14 15 11 4PX 0.28255 12 4PY 0.00000 0.07842 13 4PZ 0.00000 0.00000 0.12535 14 5XX 0.00000 0.01341 0.00000 0.00460 15 5YY 0.00000 -0.00751 0.00000 0.00210 0.01911 16 5ZZ 0.00000 -0.01771 0.00000 -0.00652 -0.02237 17 5XY -0.01597 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 -0.01105 0.00000 0.00000 20 2 H 1S 0.00000 -0.04895 0.07872 -0.01841 -0.03982 21 2S 0.00001 -0.10986 0.05835 -0.03565 -0.08144 22 3PX 0.00451 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00167 -0.00017 0.00021 -0.00054 24 3PZ 0.00000 0.00199 -0.00698 0.00113 0.00242 25 3 H 1S 0.00000 -0.08071 0.00000 -0.01137 0.05413 26 2S 0.00000 -0.05196 0.00000 -0.00261 0.04481 27 3PX 0.01289 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00531 0.00000 -0.00106 0.00351 29 3PZ 0.00000 0.00000 0.00628 0.00000 0.00000 30 4 H 1S 0.00000 -0.04895 -0.07872 -0.01841 -0.03982 31 2S 0.00001 -0.10986 -0.05835 -0.03565 -0.08144 32 3PX 0.00451 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00167 0.00017 0.00021 -0.00054 34 3PZ 0.00000 -0.00199 -0.00698 -0.00113 -0.00242 16 17 18 19 20 16 5ZZ 0.03877 17 5XY 0.00000 0.00090 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00098 20 2 H 1S 0.07333 0.00000 0.00000 -0.00696 0.19909 21 2S 0.15246 0.00000 0.00000 -0.00517 0.34111 22 3PX 0.00000 -0.00026 0.00000 0.00000 0.00000 23 3PY 0.00015 0.00000 0.00000 0.00002 -0.00015 24 3PZ -0.00418 0.00000 0.00000 0.00061 -0.01317 25 3 H 1S -0.04507 0.00000 0.00000 0.00000 -0.05370 26 2S -0.04375 0.00000 0.00000 0.00000 -0.06794 27 3PX 0.00000 -0.00073 0.00000 0.00000 0.00000 28 3PY -0.00283 0.00000 0.00000 0.00000 -0.00262 29 3PZ 0.00000 0.00000 0.00000 -0.00055 0.00395 30 4 H 1S 0.07333 0.00000 0.00000 0.00696 0.10002 31 2S 0.15246 0.00000 0.00000 0.00517 0.26758 32 3PX 0.00000 -0.00026 0.00000 0.00000 0.00000 33 3PY 0.00015 0.00000 0.00000 -0.00002 0.00006 34 3PZ 0.00418 0.00000 0.00000 0.00061 0.00442 21 22 23 24 25 21 2S 0.66046 22 3PX 0.00000 0.00007 23 3PY -0.00043 0.00000 0.00004 24 3PZ -0.02034 0.00000 -0.00001 0.00095 25 3 H 1S -0.11728 0.00000 -0.00263 0.00326 0.22275 26 2S -0.13356 0.00000 -0.00197 0.00466 0.15676 27 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 28 3PY -0.00689 0.00000 -0.00017 0.00010 0.01575 29 3PZ 0.00293 0.00000 -0.00001 -0.00035 0.00000 30 4 H 1S 0.26758 0.00000 0.00006 -0.00442 -0.05370 31 2S 0.60581 0.00000 -0.00027 -0.01386 -0.11728 32 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 33 3PY -0.00027 0.00000 0.00004 -0.00003 -0.00263 34 3PZ 0.01386 0.00000 0.00003 -0.00018 -0.00326 26 27 28 29 30 26 2S 0.12432 27 3PX 0.00000 0.00059 28 3PY 0.01010 0.00000 0.00120 29 3PZ 0.00000 0.00000 0.00000 0.00031 30 4 H 1S -0.06794 0.00000 -0.00262 -0.00395 0.19909 31 2S -0.13356 0.00000 -0.00689 -0.00293 0.34111 32 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 33 3PY -0.00197 0.00000 -0.00017 0.00001 -0.00015 34 3PZ -0.00466 0.00000 -0.00010 -0.00035 0.01317 31 32 33 34 31 2S 0.66046 32 3PX 0.00000 0.00007 33 3PY -0.00043 0.00000 0.00004 34 3PZ 0.02034 0.00000 0.00001 0.00095 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16166 2 2S -0.16600 2.40057 3 2PX 0.00000 0.00000 2.13564 4 2PY 0.00000 0.00000 0.00000 2.08410 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.08361 6 3S 0.00070 -0.16836 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12576 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.08007 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08076 10 4S 0.00257 -0.07967 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01666 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00765 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01042 14 5XX 0.00006 -0.00377 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00621 0.00000 0.00000 0.00000 16 5ZZ 0.00005 -0.00096 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 0.00000 0.00006 0.00000 0.00000 -0.00033 21 2S -0.00020 0.00679 0.00000 -0.00006 -0.00118 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00003 25 3 H 1S 0.00003 -0.00143 0.00000 -0.00336 0.00000 26 2S -0.00004 0.00124 0.00000 -0.00304 0.00000 27 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 28 3PY 0.00000 -0.00025 0.00000 -0.00044 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 30 4 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00033 31 2S -0.00020 0.00679 0.00000 -0.00006 -0.00118 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00003 6 7 8 9 10 6 3S 1.38814 7 3PX 0.00000 1.14368 8 3PY 0.00000 0.00000 0.77004 9 3PZ 0.00000 0.00000 0.00000 0.78435 10 4S 0.50271 0.00000 0.00000 0.00000 0.32792 11 4PX 0.00000 0.35436 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.13971 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.19489 0.00000 14 5XX -0.01017 0.00000 0.00000 0.00000 0.00620 15 5YY 0.01778 0.00000 0.00000 0.00000 0.00987 16 5ZZ -0.05306 0.00000 0.00000 0.00000 -0.03475 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 -0.00583 0.00000 0.00032 0.02924 -0.02005 21 2S -0.08232 0.00000 0.00161 0.03892 -0.12673 22 3PX 0.00000 0.00030 0.00000 0.00000 0.00000 23 3PY 0.00002 0.00000 0.00018 -0.00001 0.00002 24 3PZ 0.00031 0.00000 -0.00001 0.00282 -0.00026 25 3 H 1S 0.02560 0.00000 0.11643 0.00000 0.00239 26 2S 0.00094 0.00000 0.08249 0.00000 -0.01038 27 3PX 0.00000 0.00275 0.00000 0.00000 0.00000 28 3PY 0.00379 0.00000 0.00730 0.00000 0.00056 29 3PZ 0.00000 0.00000 0.00000 0.00166 0.00000 30 4 H 1S -0.00583 0.00000 0.00032 0.02924 -0.02005 31 2S -0.08232 0.00000 0.00161 0.03892 -0.12673 32 3PX 0.00000 0.00030 0.00000 0.00000 0.00000 33 3PY 0.00002 0.00000 0.00018 -0.00001 0.00002 34 3PZ 0.00031 0.00000 -0.00001 0.00282 -0.00026 11 12 13 14 15 11 4PX 0.28255 12 4PY 0.00000 0.07842 13 4PZ 0.00000 0.00000 0.12535 14 5XX 0.00000 0.00000 0.00000 0.00460 15 5YY 0.00000 0.00000 0.00000 0.00070 0.01911 16 5ZZ 0.00000 0.00000 0.00000 -0.00217 -0.00746 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 0.00152 0.03047 -0.00035 -0.00079 21 2S 0.00000 0.00527 0.03490 -0.00639 -0.01466 22 3PX 0.00044 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00016 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00004 0.00094 -0.00002 -0.00004 25 3 H 1S 0.00000 0.03793 0.00000 -0.00077 0.01797 26 2S 0.00000 0.03227 0.00000 -0.00076 0.01738 27 3PX 0.00199 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00040 0.00000 -0.00007 0.00138 29 3PZ 0.00000 0.00000 0.00097 0.00000 0.00000 30 4 H 1S 0.00000 0.00152 0.03047 -0.00035 -0.00079 31 2S 0.00000 0.00527 0.03490 -0.00639 -0.01466 32 3PX 0.00044 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00016 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00004 0.00094 -0.00002 -0.00004 16 17 18 19 20 16 5ZZ 0.03877 17 5XY 0.00000 0.00090 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00098 20 2 H 1S 0.00959 0.00000 0.00000 0.00011 0.19909 21 2S 0.04210 0.00000 0.00000 0.00007 0.22455 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00075 0.00000 0.00000 0.00002 0.00000 25 3 H 1S -0.00305 0.00000 0.00000 0.00000 -0.00039 26 2S -0.01271 0.00000 0.00000 0.00000 -0.00696 27 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 28 3PY -0.00019 0.00000 0.00000 0.00000 -0.00001 29 3PZ 0.00000 0.00000 0.00000 0.00010 0.00002 30 4 H 1S 0.00959 0.00000 0.00000 0.00011 0.00000 31 2S 0.04210 0.00000 0.00000 0.00007 0.00126 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00075 0.00000 0.00000 0.00002 0.00000 21 22 23 24 25 21 2S 0.66046 22 3PX 0.00000 0.00007 23 3PY 0.00000 0.00000 0.00004 24 3PZ 0.00000 0.00000 0.00000 0.00095 25 3 H 1S -0.01201 0.00000 0.00001 -0.00002 0.22275 26 2S -0.04253 0.00000 0.00009 -0.00028 0.10320 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00030 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00018 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.00126 0.00000 0.00000 0.00000 -0.00039 31 2S 0.02876 0.00000 0.00000 0.00006 -0.01201 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 34 3PZ 0.00006 0.00000 0.00000 0.00000 -0.00002 26 27 28 29 30 26 2S 0.12432 27 3PX 0.00000 0.00059 28 3PY 0.00000 0.00000 0.00120 29 3PZ 0.00000 0.00000 0.00000 0.00031 30 4 H 1S -0.00696 0.00000 -0.00001 0.00002 0.19909 31 2S -0.04253 0.00000 -0.00030 0.00018 0.22455 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 34 3PZ -0.00028 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.66046 32 3PX 0.00000 0.00007 33 3PY 0.00000 0.00000 0.00004 34 3PZ 0.00000 0.00000 0.00000 0.00095 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98885 3 2PX 1.99318 4 2PY 1.98942 5 2PZ 1.98932 6 3S 1.53242 7 3PX 1.37563 8 3PY 1.04010 9 3PZ 1.04210 10 4S 0.43336 11 4PX 0.62313 12 4PY 0.29506 13 4PZ 0.44341 14 5XX -0.01969 15 5YY 0.03962 16 5ZZ 0.02935 17 5XY 0.00103 18 5XZ 0.00000 19 5YZ 0.00146 20 2 H 1S 0.46153 21 2S 0.75856 22 3PX 0.00081 23 3PY 0.00051 24 3PZ 0.00521 25 3 H 1S 0.49289 26 2S 0.23553 27 3PX 0.00541 28 3PY 0.01305 29 3PZ 0.00342 30 4 H 1S 0.46153 31 2S 0.75856 32 3PX 0.00081 33 3PY 0.00051 34 3PZ 0.00521 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.581908 -0.052310 0.319142 -0.052310 2 H -0.052310 1.309730 -0.062198 0.031407 3 H 0.319142 -0.062198 0.555565 -0.062198 4 H -0.052310 0.031407 -0.062198 1.309730 Mulliken charges: 1 1 Cl 0.203569 2 H -0.226629 3 H 0.249689 4 H -0.226629 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 61.5676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.2894 Z= 0.0000 Tot= 1.2894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8424 YY= -12.3315 ZZ= -21.7244 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7903 YY= 4.3013 ZZ= -5.0916 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -2.5274 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.1454 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.6166 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.7949 YYYY= -15.4127 ZZZZ= -88.2766 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.0167 XXZZ= -14.1964 YYZZ= -14.3497 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.873209843665D+01 E-N=-1.133202284628D+03 KE= 4.603543108711D+02 Symmetry A' KE= 4.156788869956D+02 Symmetry A" KE= 4.467542387551D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.658781 136.908253 2 O -9.565453 21.556558 3 O -7.326786 20.545251 4 O -7.325953 20.541939 5 O -7.317460 20.563435 6 O -0.926340 2.938312 7 O -0.530465 2.077650 8 O -0.490883 1.792461 9 O -0.392564 2.390839 10 O -0.197299 0.862458 11 V -0.023897 1.528331 12 V 0.007275 1.640030 13 V 0.357073 2.122021 14 V 0.390982 2.612950 15 V 0.433320 1.924216 16 V 0.575820 2.548349 17 V 0.627466 2.462632 18 V 0.689642 1.987464 19 V 0.722339 2.535946 20 V 0.738564 2.530358 21 V 0.772472 2.583282 22 V 0.791980 1.880272 23 V 0.977950 2.512128 24 V 1.108852 2.854778 25 V 1.992034 2.934801 26 V 2.004132 2.911844 27 V 2.066575 2.817215 28 V 2.075562 2.891878 29 V 2.105021 2.847725 30 V 2.114568 2.903356 31 V 2.414235 3.303418 32 V 2.456212 3.620678 33 V 2.728945 4.605505 34 V 4.240287 14.619054 Total kinetic energy from orbitals= 4.603543108711D+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: 3724 in NPA, 4761 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.67843 2 Cl 1 S Cor( 2S) 1.99973 -10.30227 3 Cl 1 S Val( 3S) 1.87005 -1.01359 4 Cl 1 S Ryd( 4S) 0.00285 0.55451 5 Cl 1 S Ryd( 5S) 0.00000 4.18330 6 Cl 1 px Cor( 2p) 2.00000 -7.31233 7 Cl 1 px Val( 3p) 1.99756 -0.39611 8 Cl 1 px Ryd( 4p) 0.00058 0.39131 9 Cl 1 py Cor( 2p) 1.99993 -7.31966 10 Cl 1 py Val( 3p) 1.47126 -0.36966 11 Cl 1 py Ryd( 4p) 0.00925 0.39217 12 Cl 1 pz Cor( 2p) 1.99995 -7.32067 13 Cl 1 pz Val( 3p) 1.51230 -0.35681 14 Cl 1 pz Ryd( 4p) 0.00011 0.59293 15 Cl 1 dxy Ryd( 3d) 0.00118 0.77222 16 Cl 1 dxz Ryd( 3d) 0.00000 0.78752 17 Cl 1 dyz Ryd( 3d) 0.00135 0.76361 18 Cl 1 dx2y2 Ryd( 3d) 0.00959 0.90225 19 Cl 1 dz2 Ryd( 3d) 0.03612 0.86204 20 H 2 S Val( 1S) 1.20132 -0.16338 21 H 2 S Ryd( 2S) 0.00490 0.80538 22 H 2 px Ryd( 2p) 0.00007 2.06746 23 H 2 py Ryd( 2p) 0.00004 2.07654 24 H 2 pz Ryd( 2p) 0.00069 2.36453 25 H 3 S Val( 1S) 0.67125 -0.12612 26 H 3 S Ryd( 2S) 0.00143 0.59202 27 H 3 px Ryd( 2p) 0.00055 1.98763 28 H 3 py Ryd( 2p) 0.00066 2.72042 29 H 3 pz Ryd( 2p) 0.00026 2.02808 30 H 4 S Val( 1S) 1.20132 -0.16338 31 H 4 S Ryd( 2S) 0.00490 0.80538 32 H 4 px Ryd( 2p) 0.00007 2.06746 33 H 4 py Ryd( 2p) 0.00004 2.07654 34 H 4 pz Ryd( 2p) 0.00069 2.36453 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.08819 9.99961 6.85117 0.06103 16.91181 H 2 -0.20702 0.00000 1.20132 0.00569 1.20702 H 3 0.32584 0.00000 0.67125 0.00290 0.67416 H 4 -0.20702 0.00000 1.20132 0.00569 1.20702 ======================================================================= * Total * 0.00000 9.99961 9.92507 0.07532 20.00000 Natural Population -------------------------------------------------------- Core 9.99961 ( 99.9961% of 10) Valence 9.92507 ( 99.2507% of 10) Natural Minimal Basis 19.92468 ( 99.6234% of 20) Natural Rydberg Basis 0.07532 ( 0.3766% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.87)3p( 4.98)3d( 0.05)4p( 0.01) H 2 1S( 1.20) H 3 1S( 0.67) H 4 1S( 1.20) 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 19.19209 0.80791 5 2 0 3 1 1 0.53 2(2) 1.90 19.43755 0.56245 5 2 0 3 1 1 0.42 3(3) 1.90 19.19209 0.80791 5 2 0 3 1 1 0.53 4(4) 1.90 19.43755 0.56245 5 2 0 3 1 1 0.42 5(1) 1.80 19.43755 0.56245 5 2 0 3 1 1 0.42 6(2) 1.80 19.19209 0.80791 5 2 0 3 1 1 0.53 7(3) 1.80 19.43755 0.56245 5 2 0 3 1 1 0.42 8(1) 1.70 19.43755 0.56245 5 2 0 3 1 1 0.42 9(2) 1.70 19.19209 0.80791 5 2 0 3 1 1 0.53 10(3) 1.70 19.43755 0.56245 5 2 0 3 1 1 0.42 11(1) 1.60 19.43755 0.56245 5 2 0 3 1 1 0.42 12(2) 1.60 19.19209 0.80791 5 2 0 3 1 1 0.53 13(3) 1.60 19.43755 0.56245 5 2 0 3 1 1 0.42 14(1) 1.50 19.43755 0.56245 5 2 0 3 0 1 0.42 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. 15(2) 1.50 18.26312 1.73688 5 1 0 4 2 3 0.86 16(3) 1.50 19.43755 0.56245 5 2 0 3 0 1 0.42 17(1) 1.90 19.43755 0.56245 5 2 0 3 1 1 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99961 ( 99.996% of 10) Valence Lewis 9.43794 ( 94.379% of 10) ================== ============================ Total Lewis 19.43755 ( 97.188% of 20) ----------------------------------------------------- Valence non-Lewis 0.50379 ( 2.519% of 20) Rydberg non-Lewis 0.05867 ( 0.293% of 20) ================== ============================ Total non-Lewis 0.56245 ( 2.812% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99962) BD ( 1)Cl 1 - H 3 ( 67.36%) 0.8207*Cl 1 s( 19.54%)p 4.07( 79.56%)d 0.05( 0.90%) 0.0000 0.0000 -0.4412 0.0279 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8907 -0.0471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0815 0.0484 ( 32.64%) 0.5713* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0068 0.0000 -0.0300 0.0000 2. (1.92640) BD ( 1) H 2 - H 4 ( 50.00%) 0.7071* H 2 s( 99.97%)p 0.00( 0.03%) 0.9994 -0.0296 0.0000 0.0005 -0.0186 ( 50.00%) 0.7071* H 4 s( 99.97%)p 0.00( 0.03%) 0.9994 -0.0296 0.0000 0.0005 0.0186 3. (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 4. (1.99973) 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 5. (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 6. (1.99993) 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 7. (1.99995) 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 8. (1.99932) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9996 0.0170 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0243 0.0000 0.0000 0.0000 0.0000 9. (1.99885) LP ( 2)Cl 1 s( 80.32%)p 0.24( 19.66%)d 0.00( 0.01%) 0.0000 0.0000 0.8962 0.0104 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.4434 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0087 10. (1.51375) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0085 0.0000 0.0000 -0.0298 0.0000 0.0000 11. (0.04400) RY*( 1)Cl 1 s( 3.28%)p 4.94( 16.23%)d24.51( 80.49%) 0.0000 0.0000 -0.0387 0.1770 0.0010 0.0000 0.0000 0.0000 0.0000 0.0575 0.3988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1420 -0.8858 12. (0.00001) RY*( 2)Cl 1 s( 0.11%)p99.99( 11.80%)d99.99( 88.09%) 13. (0.00000) RY*( 3)Cl 1 s( 0.71%)p99.99( 72.59%)d37.45( 26.70%) 14. (0.00000) RY*( 4)Cl 1 s( 96.02%)p 0.00( 0.16%)d 0.04( 3.82%) 15. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 17. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 19. (0.00000) RY*( 9)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 20. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00603) RY*( 1) H 2 s( 98.52%)p 0.01( 1.48%) 0.0271 0.9922 0.0000 -0.0066 -0.1213 22. (0.00007) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00007) RY*( 3) H 2 s( 0.63%)p99.99( 99.37%) 24. (0.00000) RY*( 4) H 2 s( 0.88%)p99.99( 99.12%) 25. (0.00147) RY*( 1) H 3 s( 99.67%)p 0.00( 0.33%) -0.0051 0.9983 0.0000 -0.0573 0.0000 26. (0.00055) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 27. (0.00026) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00003) RY*( 4) H 3 s( 0.42%)p99.99( 99.58%) 29. (0.00603) RY*( 1) H 4 s( 98.52%)p 0.01( 1.48%) 0.0271 0.9922 0.0000 -0.0066 0.1213 30. (0.00007) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00007) RY*( 3) H 4 s( 0.63%)p99.99( 99.37%) 32. (0.00000) RY*( 4) H 4 s( 0.88%)p99.99( 99.12%) 33. (0.02850) BD*( 1)Cl 1 - H 3 ( 32.64%) 0.5713*Cl 1 s( 19.54%)p 4.07( 79.56%)d 0.05( 0.90%) 0.0000 0.0000 0.4412 -0.0279 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8907 0.0471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0815 -0.0484 ( 67.36%) -0.8207* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0068 0.0000 0.0300 0.0000 34. (0.47529) BD*( 1) H 2 - H 4 ( 50.00%) 0.7071* H 2 s( 99.97%)p 0.00( 0.03%) 0.9994 -0.0296 0.0000 0.0005 -0.0186 ( 50.00%) -0.7071* H 4 s( 99.97%)p 0.00( 0.03%) 0.9994 -0.0296 0.0000 0.0005 0.0186 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 ( 1)Cl 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3)Cl 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 4. CR ( 2)Cl 1 / 25. RY*( 1) H 3 1.18 10.90 0.101 8. LP ( 1)Cl 1 / 26. RY*( 2) H 3 0.83 2.38 0.040 9. LP ( 2)Cl 1 / 33. BD*( 1)Cl 1 - H 3 0.70 1.08 0.025 10. LP ( 3)Cl 1 / 27. RY*( 3) H 3 0.75 2.39 0.043 from unit 1 to unit 2 1. BD ( 1)Cl 1 - H 3 / 21. RY*( 1) H 2 0.18 1.55 0.015 1. BD ( 1)Cl 1 - H 3 / 23. RY*( 3) H 2 0.06 2.97 0.012 1. BD ( 1)Cl 1 - H 3 / 29. RY*( 1) H 4 0.18 1.55 0.015 1. BD ( 1)Cl 1 - H 3 / 31. RY*( 3) H 4 0.06 2.97 0.012 4. CR ( 2)Cl 1 / 21. RY*( 1) H 2 0.05 11.12 0.022 4. CR ( 2)Cl 1 / 29. RY*( 1) H 4 0.05 11.12 0.022 7. CR ( 5)Cl 1 / 34. BD*( 1) H 2 - H 4 1.50 7.22 0.106 8. LP ( 1)Cl 1 / 22. RY*( 2) H 2 0.11 2.46 0.015 8. LP ( 1)Cl 1 / 30. RY*( 2) H 4 0.11 2.46 0.015 9. LP ( 2)Cl 1 / 21. RY*( 1) H 2 0.44 1.73 0.025 9. LP ( 2)Cl 1 / 29. RY*( 1) H 4 0.44 1.73 0.025 10. LP ( 3)Cl 1 / 21. RY*( 1) H 2 7.88 1.17 0.098 10. LP ( 3)Cl 1 / 23. RY*( 3) H 2 0.09 2.59 0.016 10. LP ( 3)Cl 1 / 24. RY*( 4) H 2 0.08 2.56 0.015 10. LP ( 3)Cl 1 / 29. RY*( 1) H 4 7.88 1.17 0.098 10. LP ( 3)Cl 1 / 31. RY*( 3) H 4 0.09 2.59 0.016 10. LP ( 3)Cl 1 / 32. RY*( 4) H 4 0.08 2.56 0.015 10. LP ( 3)Cl 1 / 34. BD*( 1) H 2 - H 4 250.30 0.26 0.226 from unit 2 to unit 1 2. BD ( 1) H 2 - H 4 / 11. RY*( 1)Cl 1 22.38 0.95 0.131 2. BD ( 1) H 2 - H 4 / 13. RY*( 3)Cl 1 2.09 0.72 0.035 2. BD ( 1) H 2 - H 4 / 14. RY*( 4)Cl 1 0.05 0.82 0.006 2. BD ( 1) H 2 - H 4 / 25. RY*( 1) H 3 0.05 0.82 0.006 2. BD ( 1) H 2 - H 4 / 33. BD*( 1)Cl 1 - H 3 1.56 0.40 0.022 34. BD*( 1) H 2 - H 4 / 15. RY*( 5)Cl 1 0.64 0.70 0.039 within unit 2 34. BD*( 1) H 2 - H 4 / 21. RY*( 1) H 2 0.55 0.92 0.041 34. BD*( 1) H 2 - H 4 / 29. RY*( 1) H 4 0.55 0.92 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1)Cl 1 - H 3 1.99962 -0.73883 21(r),29(r),23(r),31(r) 3. CR ( 1)Cl 1 2.00000 -100.67843 4. CR ( 2)Cl 1 1.99973 -10.30213 25(v),21(r),29(r) 5. CR ( 3)Cl 1 2.00000 -7.31233 6. CR ( 4)Cl 1 1.99993 -7.31966 7. CR ( 5)Cl 1 1.99995 -7.32067 34(r) 8. LP ( 1)Cl 1 1.99932 -0.39685 26(v),22(r),30(r) 9. LP ( 2)Cl 1 1.99885 -0.91055 33(g),21(r),29(r) 10. LP ( 3)Cl 1 1.51375 -0.35758 34(r),21(r),29(r),27(v) 23(r),31(r),24(r),32(r) 11. RY*( 1)Cl 1 0.04400 0.71894 12. RY*( 2)Cl 1 0.00001 0.88965 13. RY*( 3)Cl 1 0.00000 0.49322 14. RY*( 4)Cl 1 0.00000 0.59048 15. RY*( 5)Cl 1 0.00000 0.59331 16. RY*( 6)Cl 1 0.00000 0.77275 17. RY*( 7)Cl 1 0.00000 0.78752 18. RY*( 8)Cl 1 0.00000 0.76400 19. RY*( 9)Cl 1 0.00000 4.18322 20. RY*( 10)Cl 1 0.00000 0.39153 25. RY*( 1) H 3 0.00147 0.59435 26. RY*( 2) H 3 0.00055 1.98763 27. RY*( 3) H 3 0.00026 2.02808 28. RY*( 4) H 3 0.00003 2.70987 33. BD*( 1)Cl 1 - H 3 0.02850 0.16686 ------------------------------- Total Lewis 17.51114 ( 99.5745%) Valence non-Lewis 0.02850 ( 0.1620%) Rydberg non-Lewis 0.04633 ( 0.2634%) ------------------------------- Total unit 1 17.58597 (100.0000%) Charge unit 1 0.41403 Molecular unit 2 (H2) 2. BD ( 1) H 2 - H 4 1.92640 -0.22940 11(r),13(r),33(r),25(r) 14(r) 21. RY*( 1) H 2 0.00603 0.81616 22. RY*( 2) H 2 0.00007 2.06746 23. RY*( 3) H 2 0.00007 2.23106 24. RY*( 4) H 2 0.00000 2.20154 29. RY*( 1) H 4 0.00603 0.81616 30. RY*( 2) H 4 0.00007 2.06746 31. RY*( 3) H 4 0.00007 2.23106 32. RY*( 4) H 4 0.00000 2.20154 34. BD*( 1) H 2 - H 4 0.47529 -0.10198 15(r),21(g),29(g) ------------------------------- Total Lewis 1.92640 ( 79.8002%) Valence non-Lewis 0.47529 ( 19.6887%) Rydberg non-Lewis 0.01234 ( 0.5111%) ------------------------------- Total unit 2 2.41403 (100.0000%) Charge unit 2 -0.41403 1|1| IMPERIAL COLLEGE-CHWS-124|FOpt|RB3LYP|6-31G(d,p)|Cl1H3|MC4716|24- Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,-2.1473119896, -1.7457687374,1.226705408|H,-0.7405909014,-2.5624584566,1.3571882571|H ,-2.1666121156,-1.7791975375,2.5089180775|H,-3.5579465809,-0.935857404 7,1.3571882584||Version=EM64W-G09RevD.01|State=1-A'|HF=-461.7988137|RM SD=5.734e-009|RMSF=7.502e-006|Dipole=-0.0076366,-0.0132269,0.5070547|Q uadrupole=-2.6916337,-0.50391,3.1955437,1.8946243,-0.0392563,-0.067994 |PG=CS [SG(Cl1H1),X(H2)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 09:14:22 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: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-2.1473119896,-1.7457687374,1.226705408 H,0,-0.7405909014,-2.5624584566,1.3571882571 H,0,-2.1666121156,-1.7791975375,2.5089180775 H,0,-3.5579465809,-0.9358574047,1.3571882584 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6318 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6318 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 85.4116 calculate D2E/DX2 analytically ! ! A2 A(3,1,4) 85.4116 calculate D2E/DX2 analytically ! ! A3 L(2,1,4,3,-1) 170.8232 calculate D2E/DX2 analytically ! ! A4 L(2,1,4,3,-2) 179.999 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 179.999 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 -2.147312 -1.745769 1.226705 2 1 0 -0.740591 -2.562458 1.357188 3 1 0 -2.166612 -1.779198 2.508918 4 1 0 -3.557947 -0.935857 1.357188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 H 1.631831 0.000000 3 H 1.282794 1.993368 0.000000 4 H 1.631831 3.253202 1.993368 0.000000 Stoichiometry ClH3 Framework group CS[SG(ClH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.077194 0.000000 2 1 0 -0.000012 -0.053348 1.626601 3 1 0 0.000024 -1.205600 0.000000 4 1 0 -0.000012 -0.053348 -1.626601 --------------------------------------------------------------------- Rotational constants (GHZ): 310.2271344 94.7632521 72.5897037 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.7320984367 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.72D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_1.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 (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1064082. 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. SCF Done: E(RB3LYP) = -461.798813749 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 34 NOA= 10 NOB= 10 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=1039923. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-15 8.33D-09 XBig12= 1.76D+02 1.32D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-15 8.33D-09 XBig12= 9.89D+00 2.34D+00. 12 vectors produced by pass 2 Test12= 2.00D-15 8.33D-09 XBig12= 5.17D-03 4.05D-02. 12 vectors produced by pass 3 Test12= 2.00D-15 8.33D-09 XBig12= 5.22D-06 9.55D-04. 11 vectors produced by pass 4 Test12= 2.00D-15 8.33D-09 XBig12= 4.04D-09 2.81D-05. 4 vectors produced by pass 5 Test12= 2.00D-15 8.33D-09 XBig12= 1.52D-12 4.97D-07. 1 vectors produced by pass 6 Test12= 2.00D-15 8.33D-09 XBig12= 9.18D-16 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 64 with 12 vectors. Isotropic polarizability for W= 0.000000 26.41 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 (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.65878 -9.56545 -7.32679 -7.32595 -7.31746 Alpha occ. eigenvalues -- -0.92634 -0.53046 -0.49088 -0.39256 -0.19730 Alpha virt. eigenvalues -- -0.02390 0.00728 0.35707 0.39098 0.43332 Alpha virt. eigenvalues -- 0.57582 0.62747 0.68964 0.72234 0.73856 Alpha virt. eigenvalues -- 0.77247 0.79198 0.97795 1.10885 1.99203 Alpha virt. eigenvalues -- 2.00413 2.06657 2.07556 2.10502 2.11457 Alpha virt. eigenvalues -- 2.41424 2.45621 2.72895 4.24029 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.65878 -9.56545 -7.32679 -7.32595 -7.31746 1 1 Cl 1S 0.99600 -0.28470 0.00000 -0.00238 0.00000 2 2S 0.01515 1.02256 0.00000 0.00863 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00002 0.99136 4 2PY -0.00005 -0.00795 0.00000 0.99069 0.00002 5 2PZ 0.00000 0.00000 0.99083 0.00000 0.00000 6 3S -0.02107 0.07287 0.00000 0.00008 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02738 8 3PY -0.00002 -0.00137 0.00000 0.02971 0.00000 9 3PZ 0.00000 0.00000 0.02950 0.00000 0.00000 10 4S 0.00179 -0.01602 0.00000 0.00245 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00715 12 4PY -0.00011 0.00244 0.00000 -0.00920 0.00000 13 4PZ 0.00000 0.00000 -0.01180 0.00000 0.00000 14 5XX 0.00755 -0.01603 0.00000 0.00009 0.00000 15 5YY 0.00763 -0.01534 0.00000 -0.00233 0.00000 16 5ZZ 0.00753 -0.01571 0.00000 0.00016 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00058 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00055 0.00000 0.00000 20 2 H 1S 0.00008 -0.00028 -0.00062 -0.00009 0.00000 21 2S -0.00011 0.00154 0.00364 -0.00015 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00003 23 3PY 0.00001 -0.00006 -0.00005 0.00001 0.00000 24 3PZ -0.00004 0.00046 0.00110 -0.00004 0.00000 25 3 H 1S 0.00004 -0.00101 0.00000 0.00249 0.00000 26 2S -0.00020 0.00357 0.00000 -0.00356 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00039 28 3PY -0.00014 -0.00044 0.00000 0.00172 0.00000 29 3PZ 0.00000 0.00000 -0.00032 0.00000 0.00000 30 4 H 1S 0.00008 -0.00028 0.00062 -0.00009 0.00000 31 2S -0.00011 0.00154 -0.00364 -0.00015 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00003 33 3PY 0.00001 -0.00006 0.00005 0.00001 0.00000 34 3PZ 0.00004 -0.00046 0.00110 0.00004 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.92634 -0.53046 -0.49088 -0.39256 -0.19730 1 1 Cl 1S 0.08122 0.02473 0.00000 0.00000 -0.02325 2 2S -0.36316 -0.11233 0.00000 0.00000 0.09919 3 2PX 0.00000 0.00000 0.00000 -0.29159 0.00000 4 2PY 0.04434 -0.23955 0.00000 -0.00001 0.03423 5 2PZ 0.00000 0.00000 -0.24508 0.00000 0.00000 6 3S 0.74450 0.24419 0.00000 0.00000 -0.27277 7 3PX 0.00000 -0.00001 0.00000 0.75570 0.00001 8 3PY -0.10602 0.60434 0.00000 0.00001 -0.08755 9 3PZ 0.00000 0.00000 0.62555 0.00000 0.00000 10 4S 0.25688 0.19698 0.00000 0.00000 -0.24271 11 4PX 0.00000 0.00000 0.00000 0.37580 0.00001 12 4PY -0.01639 0.16773 0.00000 0.00001 -0.10352 13 4PZ 0.00000 0.00000 0.25007 0.00000 0.00000 14 5XX -0.02524 0.01802 0.00000 0.00000 -0.03196 15 5YY 0.01352 -0.06432 0.00000 0.00000 -0.07026 16 5ZZ -0.00777 0.02980 0.00000 0.00000 0.13467 17 5XY 0.00000 0.00000 0.00000 -0.02126 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.02212 0.00000 0.00000 20 2 H 1S 0.04130 0.02428 0.15738 0.00000 0.26923 21 2S 0.00766 0.02024 0.11683 0.00000 0.56223 22 3PX 0.00000 0.00000 0.00000 0.00601 0.00000 23 3PY -0.00016 0.00468 -0.00034 0.00000 -0.00048 24 3PZ -0.00654 -0.00397 -0.01390 0.00000 -0.01498 25 3 H 1S 0.14337 -0.28566 0.00000 0.00000 -0.09597 26 2S 0.03268 -0.22064 0.00000 0.00000 -0.11129 27 3PX 0.00000 0.00000 0.00000 0.01715 0.00000 28 3PY 0.01583 -0.01770 0.00000 0.00000 -0.00571 29 3PZ 0.00000 0.00000 0.01254 0.00000 0.00000 30 4 H 1S 0.04130 0.02428 -0.15738 0.00000 0.26923 31 2S 0.00766 0.02024 -0.11683 0.00000 0.56223 32 3PX 0.00000 0.00000 0.00000 0.00601 0.00000 33 3PY -0.00016 0.00468 0.00034 0.00000 -0.00048 34 3PZ 0.00654 0.00397 -0.01390 0.00000 0.01498 11 12 13 14 15 V V V V V Eigenvalues -- -0.02390 0.00728 0.35707 0.39098 0.43332 1 1 Cl 1S -0.02658 0.00000 -0.02098 0.00000 -0.06087 2 2S 0.11959 0.00000 0.05095 0.00000 0.00719 3 2PX 0.00000 0.00000 0.00000 0.29502 0.00000 4 2PY -0.16449 0.00000 0.23375 0.00001 0.00267 5 2PZ 0.00000 0.20922 0.00000 0.00000 0.00000 6 3S -0.29401 0.00000 -0.35866 -0.00002 -1.42413 7 3PX -0.00001 0.00000 0.00002 -1.14346 0.00002 8 3PY 0.45859 0.00000 -0.93703 -0.00002 0.04821 9 3PZ 0.00000 -0.59555 0.00000 0.00000 0.00000 10 4S -0.79345 0.00000 0.28245 0.00004 2.71805 11 4PX -0.00001 0.00000 -0.00002 1.24123 -0.00001 12 4PY 0.83890 0.00000 1.23514 0.00002 -0.68682 13 4PZ 0.00000 -0.64142 0.00000 0.00000 0.00000 14 5XX -0.04727 0.00000 -0.09432 0.00000 0.19389 15 5YY 0.10807 0.00000 0.16691 -0.00001 -0.33171 16 5ZZ -0.04095 0.00000 -0.12783 0.00000 -0.22515 17 5XY 0.00000 0.00000 -0.00001 0.01676 0.00001 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00471 0.00000 0.00000 0.00000 20 2 H 1S 0.00084 0.19241 -0.03807 0.00000 -0.04910 21 2S 0.14297 0.85794 0.07217 0.00000 -0.49555 22 3PX 0.00000 0.00000 0.00000 0.01169 0.00000 23 3PY -0.00035 -0.00321 0.01017 0.00000 -0.00848 24 3PZ 0.00559 0.00775 0.01854 0.00000 0.03016 25 3 H 1S 0.26577 0.00000 0.27943 -0.00001 -0.31254 26 2S 1.47065 0.00000 -0.02456 -0.00001 -0.62960 27 3PX 0.00000 0.00000 0.00000 -0.00125 0.00000 28 3PY -0.01020 0.00000 0.05311 0.00000 -0.04450 29 3PZ 0.00000 -0.00591 0.00000 0.00000 0.00000 30 4 H 1S 0.00084 -0.19241 -0.03807 0.00000 -0.04910 31 2S 0.14297 -0.85794 0.07217 0.00000 -0.49555 32 3PX 0.00000 0.00000 0.00000 0.01169 0.00000 33 3PY -0.00035 0.00321 0.01017 0.00000 -0.00848 34 3PZ -0.00559 0.00775 -0.01854 0.00000 -0.03016 16 17 18 19 20 V V V V V Eigenvalues -- 0.57582 0.62747 0.68964 0.72234 0.73856 1 1 Cl 1S 0.00000 0.02517 -0.02203 0.00000 0.00000 2 2S 0.00000 -0.01339 0.02644 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01449 4 2PY 0.00000 0.17550 -0.01311 0.00000 0.00000 5 2PZ 0.27354 0.00000 0.00000 -0.07475 0.00000 6 3S 0.00000 0.57982 -0.50648 0.00000 0.00000 7 3PX 0.00000 0.00001 0.00000 0.00000 0.04283 8 3PY 0.00000 -0.66679 0.03601 0.00000 0.00000 9 3PZ -1.18609 0.00000 0.00000 0.30335 0.00000 10 4S 0.00000 -1.71465 1.09332 0.00000 0.00000 11 4PX 0.00000 -0.00003 -0.00001 0.00000 0.01381 12 4PY 0.00000 1.39926 -0.09471 0.00000 0.00000 13 4PZ 2.48521 0.00000 0.00000 -0.58695 0.00000 14 5XX 0.00000 0.12929 -0.49592 0.00000 -0.00003 15 5YY 0.00000 -0.39899 -0.07638 0.00000 0.00003 16 5ZZ 0.00000 0.36582 0.60954 0.00000 0.00000 17 5XY 0.00000 0.00001 -0.00001 0.00000 0.95691 18 5XZ 0.00001 0.00000 0.00000 -0.00003 0.00000 19 5YZ 0.21107 0.00000 0.00000 0.92143 0.00000 20 2 H 1S 0.01465 -0.03995 0.54970 -0.05228 0.00000 21 2S -1.17239 0.06280 -0.87791 0.35657 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00323 23 3PY 0.01604 0.00083 0.01551 0.06590 0.00000 24 3PZ 0.03761 -0.06316 -0.11017 0.01973 0.00000 25 3 H 1S 0.00000 -0.80786 0.18183 0.00000 0.00000 26 2S 0.00000 2.14969 -0.23954 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.16792 28 3PY 0.00000 0.00849 -0.02701 0.00000 0.00000 29 3PZ -0.01914 0.00000 0.00000 -0.16182 0.00000 30 4 H 1S -0.01465 -0.03995 0.54970 0.05228 0.00000 31 2S 1.17239 0.06280 -0.87791 -0.35657 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 -0.00323 33 3PY -0.01604 0.00083 0.01551 -0.06590 0.00000 34 3PZ 0.03761 0.06316 0.11017 0.01973 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.77247 0.79198 0.97795 1.10885 1.99203 1 1 Cl 1S 0.00000 0.00000 0.01640 0.00118 0.00000 2 2S 0.00000 0.00000 0.00162 0.04229 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.02101 4 2PY 0.00000 0.00000 0.03123 -0.02522 0.00000 5 2PZ -0.00001 -0.00475 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.42181 0.11036 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.06684 8 3PY 0.00000 0.00000 -0.15046 0.03814 0.00000 9 3PZ 0.00002 -0.06094 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.67363 -0.38233 0.00000 11 4PX 0.00000 0.00000 -0.00001 0.00000 -0.02802 12 4PY 0.00000 0.00000 0.53137 0.18895 0.00000 13 4PZ -0.00009 -0.17723 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.62064 0.52460 -0.00001 15 5YY 0.00000 0.00000 -0.06802 -0.76961 0.00001 16 5ZZ 0.00000 0.00000 -0.48109 0.38321 0.00000 17 5XY 0.00000 0.00000 0.00002 0.00003 0.28965 18 5XZ 0.98752 -0.00012 0.00000 0.00000 0.00000 19 5YZ 0.00002 -0.03551 0.00000 0.00000 0.00000 20 2 H 1S -0.00011 -0.91249 0.73144 -0.17182 0.00000 21 2S 0.00015 0.93153 -0.51062 0.27021 0.00000 22 3PX 0.07639 -0.00001 0.00000 0.00000 -0.35033 23 3PY 0.00000 -0.00680 -0.00173 0.06575 -0.00001 24 3PZ 0.00001 0.03704 0.07588 -0.03645 0.00000 25 3 H 1S 0.00000 0.00000 0.01138 0.96497 0.00000 26 2S 0.00000 0.00000 0.65259 -0.49592 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.87376 28 3PY 0.00000 0.00000 -0.01772 -0.13086 0.00002 29 3PZ 0.00001 0.07740 0.00000 0.00000 0.00000 30 4 H 1S 0.00011 0.91249 0.73144 -0.17182 0.00000 31 2S -0.00015 -0.93153 -0.51062 0.27021 0.00000 32 3PX -0.07639 0.00001 0.00000 0.00000 -0.35033 33 3PY 0.00000 0.00680 -0.00173 0.06575 -0.00001 34 3PZ 0.00001 0.03704 -0.07588 0.03645 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.00413 2.06657 2.07556 2.10502 2.11457 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.00359 0.00000 2 2S 0.00000 0.00000 0.00000 0.00140 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00256 4 2PY 0.00000 0.00000 0.00000 -0.02098 0.00000 5 2PZ -0.01866 0.00000 0.00632 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.09501 -0.00001 7 3PX 0.00000 0.00000 0.00000 0.00000 0.05760 8 3PY 0.00000 0.00000 0.00000 0.13041 0.00001 9 3PZ 0.09363 0.00000 -0.02347 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.14264 0.00001 11 4PX 0.00000 0.00000 0.00000 0.00001 -0.25643 12 4PY 0.00000 0.00000 0.00000 -0.30112 -0.00001 13 4PZ -0.16204 -0.00001 -0.02340 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 -0.01978 0.00000 15 5YY 0.00000 0.00000 0.00000 0.05610 0.00001 16 5ZZ 0.00000 0.00000 0.00000 -0.03790 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.00001 0.17784 18 5XZ 0.00000 -0.16918 0.00001 0.00000 0.00000 19 5YZ 0.20030 -0.00001 -0.26119 0.00000 0.00000 20 2 H 1S 0.12746 0.00000 -0.06180 0.00473 0.00000 21 2S -0.07980 0.00001 0.09227 -0.04115 0.00000 22 3PX -0.00002 0.70432 -0.00003 -0.00003 0.62328 23 3PY 0.27929 0.00004 0.64672 0.70995 0.00003 24 3PZ 0.24934 0.00001 -0.07231 0.04021 0.00001 25 3 H 1S 0.00000 0.00000 0.00000 -0.15862 -0.00001 26 2S 0.00000 0.00000 0.00000 0.01353 0.00000 27 3PX 0.00000 0.00000 0.00000 -0.00002 0.51572 28 3PY 0.00000 0.00000 0.00000 0.11002 0.00001 29 3PZ 0.85747 0.00000 -0.37880 0.00000 0.00000 30 4 H 1S -0.12746 0.00000 0.06180 0.00473 0.00000 31 2S 0.07980 -0.00001 -0.09227 -0.04115 0.00000 32 3PX 0.00002 -0.70432 0.00003 -0.00003 0.62328 33 3PY -0.27929 -0.00004 -0.64672 0.70995 0.00003 34 3PZ 0.24934 0.00001 -0.07231 -0.04021 -0.00001 31 32 33 34 V V V V Eigenvalues -- 2.41424 2.45621 2.72895 4.24029 1 1 Cl 1S 0.00000 0.01949 -0.02613 0.16696 2 2S 0.00000 -0.15928 0.13613 -0.79125 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01855 -0.14134 -0.03784 5 2PZ -0.05395 0.00000 0.00000 0.00000 6 3S 0.00000 0.35716 -0.48503 5.46914 7 3PX 0.00000 0.00000 -0.00001 0.00000 8 3PY 0.00000 -0.05563 0.57522 0.15992 9 3PZ 0.06679 0.00000 0.00000 0.00000 10 4S 0.00000 0.92610 -0.52551 0.19846 11 4PX 0.00000 0.00000 -0.00001 0.00000 12 4PY 0.00000 -0.24492 0.29841 -0.07902 13 4PZ 0.88987 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.58288 0.43060 -2.41166 15 5YY 0.00000 -0.38385 -0.52844 -2.59102 16 5ZZ 0.00000 0.18292 0.48396 -2.43787 17 5XY 0.00000 0.00000 0.00002 0.00000 18 5XZ -0.00001 0.00000 0.00000 0.00000 19 5YZ -0.19968 0.00000 0.00000 0.00000 20 2 H 1S 0.03700 0.02623 0.04429 -0.01663 21 2S -0.58283 -0.32915 -0.02826 -0.03908 22 3PX -0.00001 -0.00001 0.00000 0.00000 23 3PY -0.04889 -0.02282 -0.07351 0.00245 24 3PZ 0.72565 0.73547 0.08017 -0.07884 25 3 H 1S 0.00000 -0.06608 0.28404 0.12779 26 2S 0.00000 -0.29440 0.66411 -0.09671 27 3PX 0.00000 0.00001 -0.00002 -0.00001 28 3PY 0.00000 -0.13998 1.22969 0.27568 29 3PZ -0.40790 0.00000 0.00000 0.00000 30 4 H 1S -0.03700 0.02623 0.04429 -0.01663 31 2S 0.58283 -0.32915 -0.02826 -0.03908 32 3PX 0.00001 -0.00001 0.00000 0.00000 33 3PY 0.04889 -0.02282 -0.07351 0.00245 34 3PZ 0.72565 -0.73547 -0.08017 0.07884 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16166 2 2S -0.62127 2.40057 3 2PX 0.00000 0.00000 2.13564 4 2PY -0.00653 0.02925 0.00000 2.08410 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.08361 6 3S 0.06224 -0.50133 0.00000 -0.07064 0.00000 7 3PX 0.00000 0.00000 -0.38643 0.00000 0.00000 8 3PY 0.01735 -0.07843 0.00000 -0.24604 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.24817 10 4S 0.07544 -0.31165 0.00000 -0.08310 0.00000 11 4PX 0.00000 0.00000 -0.23333 0.00000 0.00000 12 4PY 0.00889 -0.04148 0.00000 -0.10717 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.14596 14 5XX 0.02244 -0.02461 0.00000 -0.01262 0.00000 15 5YY 0.02623 -0.04050 0.00000 0.02283 0.00000 16 5ZZ 0.01790 -0.00623 0.00000 -0.00518 0.00000 17 5XY 0.00000 0.00000 0.01125 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 0.00976 20 2 H 1S -0.00429 0.01738 0.00000 0.01030 -0.07836 21 2S -0.02499 0.10457 0.00000 0.02916 -0.05005 22 3PX 0.00000 0.00000 -0.00343 0.00000 0.00000 23 3PY 0.00027 -0.00116 0.00000 -0.00226 0.00007 24 3PZ -0.00091 0.00361 0.00000 0.00020 0.00899 25 3 H 1S 0.01427 -0.06101 0.00000 0.14796 0.00000 26 2S -0.00285 0.01098 0.00000 0.09388 0.00000 27 3PX 0.00000 0.00000 -0.01078 0.00000 0.00000 28 3PY 0.00192 -0.00953 0.00000 0.01291 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00679 30 4 H 1S -0.00429 0.01738 0.00000 0.01030 0.07836 31 2S -0.02499 0.10457 0.00000 0.02916 0.05005 32 3PX 0.00000 0.00000 -0.00343 0.00000 0.00000 33 3PY 0.00027 -0.00116 0.00000 -0.00226 -0.00007 34 3PZ 0.00091 -0.00361 0.00000 -0.00020 0.00899 6 7 8 9 10 6 3S 1.38814 7 3PX 0.00000 1.14368 8 3PY 0.18484 0.00001 0.77004 9 3PZ 0.00000 0.00000 0.00000 0.78435 10 4S 0.60869 -0.00001 0.22630 0.00000 0.32792 11 4PX 0.00000 0.56759 0.00001 0.00000 0.00000 12 4PY 0.11435 0.00001 0.22378 0.00000 0.10779 13 4PZ 0.00000 0.00000 0.00000 0.31216 0.00000 14 5XX -0.01401 0.00000 0.03278 0.00000 0.01019 15 5YY 0.02449 0.00000 -0.06840 0.00000 0.01622 16 5ZZ -0.07309 0.00000 0.01414 0.00000 -0.05709 17 5XY 0.00000 -0.03217 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 -0.02771 0.00000 20 2 H 1S -0.07356 0.00000 -0.02656 0.19685 -0.09989 21 2S -0.28520 0.00001 -0.07561 0.14638 -0.26105 22 3PX 0.00000 0.00908 0.00000 0.00000 0.00000 23 3PY 0.00229 0.00000 0.00577 -0.00043 0.00199 24 3PZ -0.00344 0.00000 -0.00079 -0.01732 0.00233 25 3 H 1S 0.12617 0.00001 -0.35872 0.00000 0.00775 26 2S 0.00215 0.00000 -0.25435 0.00000 -0.01624 27 3PX 0.00000 0.02590 0.00000 0.00000 0.00000 28 3PY 0.01798 0.00000 -0.02364 0.00000 0.00395 29 3PZ 0.00000 0.00000 0.00000 0.01567 0.00000 30 4 H 1S -0.07356 0.00000 -0.02656 -0.19685 -0.09989 31 2S -0.28520 0.00001 -0.07561 -0.14638 -0.26105 32 3PX 0.00000 0.00908 0.00000 0.00000 0.00000 33 3PY 0.00229 0.00000 0.00577 0.00043 0.00199 34 3PZ 0.00344 0.00000 0.00079 -0.01732 -0.00233 11 12 13 14 15 11 4PX 0.28255 12 4PY 0.00000 0.07842 13 4PZ 0.00000 0.00000 0.12535 14 5XX 0.00000 0.01341 0.00000 0.00460 15 5YY 0.00000 -0.00751 0.00000 0.00210 0.01911 16 5ZZ 0.00000 -0.01771 0.00000 -0.00652 -0.02237 17 5XY -0.01597 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 -0.01105 0.00000 0.00000 20 2 H 1S 0.00000 -0.04895 0.07872 -0.01841 -0.03982 21 2S 0.00001 -0.10986 0.05835 -0.03565 -0.08144 22 3PX 0.00451 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00167 -0.00017 0.00021 -0.00054 24 3PZ 0.00000 0.00199 -0.00698 0.00113 0.00242 25 3 H 1S 0.00000 -0.08071 0.00000 -0.01137 0.05413 26 2S 0.00000 -0.05196 0.00000 -0.00261 0.04481 27 3PX 0.01289 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00531 0.00000 -0.00106 0.00351 29 3PZ 0.00000 0.00000 0.00628 0.00000 0.00000 30 4 H 1S 0.00000 -0.04895 -0.07872 -0.01841 -0.03982 31 2S 0.00001 -0.10986 -0.05835 -0.03565 -0.08144 32 3PX 0.00451 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00167 0.00017 0.00021 -0.00054 34 3PZ 0.00000 -0.00199 -0.00698 -0.00113 -0.00242 16 17 18 19 20 16 5ZZ 0.03877 17 5XY 0.00000 0.00090 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00098 20 2 H 1S 0.07333 0.00000 0.00000 -0.00696 0.19909 21 2S 0.15246 0.00000 0.00000 -0.00517 0.34111 22 3PX 0.00000 -0.00026 0.00000 0.00000 0.00000 23 3PY 0.00015 0.00000 0.00000 0.00002 -0.00015 24 3PZ -0.00418 0.00000 0.00000 0.00061 -0.01317 25 3 H 1S -0.04507 0.00000 0.00000 0.00000 -0.05370 26 2S -0.04375 0.00000 0.00000 0.00000 -0.06794 27 3PX 0.00000 -0.00073 0.00000 0.00000 0.00000 28 3PY -0.00283 0.00000 0.00000 0.00000 -0.00262 29 3PZ 0.00000 0.00000 0.00000 -0.00055 0.00395 30 4 H 1S 0.07333 0.00000 0.00000 0.00696 0.10002 31 2S 0.15246 0.00000 0.00000 0.00517 0.26758 32 3PX 0.00000 -0.00026 0.00000 0.00000 0.00000 33 3PY 0.00015 0.00000 0.00000 -0.00002 0.00006 34 3PZ 0.00418 0.00000 0.00000 0.00061 0.00442 21 22 23 24 25 21 2S 0.66046 22 3PX 0.00000 0.00007 23 3PY -0.00043 0.00000 0.00004 24 3PZ -0.02034 0.00000 -0.00001 0.00095 25 3 H 1S -0.11728 0.00000 -0.00263 0.00326 0.22275 26 2S -0.13356 0.00000 -0.00197 0.00466 0.15676 27 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 28 3PY -0.00689 0.00000 -0.00017 0.00010 0.01575 29 3PZ 0.00293 0.00000 -0.00001 -0.00035 0.00000 30 4 H 1S 0.26758 0.00000 0.00006 -0.00442 -0.05370 31 2S 0.60581 0.00000 -0.00027 -0.01386 -0.11728 32 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 33 3PY -0.00027 0.00000 0.00004 -0.00003 -0.00263 34 3PZ 0.01386 0.00000 0.00003 -0.00018 -0.00326 26 27 28 29 30 26 2S 0.12432 27 3PX 0.00000 0.00059 28 3PY 0.01010 0.00000 0.00120 29 3PZ 0.00000 0.00000 0.00000 0.00031 30 4 H 1S -0.06794 0.00000 -0.00262 -0.00395 0.19909 31 2S -0.13356 0.00000 -0.00689 -0.00293 0.34111 32 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 33 3PY -0.00197 0.00000 -0.00017 0.00001 -0.00015 34 3PZ -0.00466 0.00000 -0.00010 -0.00035 0.01317 31 32 33 34 31 2S 0.66046 32 3PX 0.00000 0.00007 33 3PY -0.00043 0.00000 0.00004 34 3PZ 0.02034 0.00000 0.00001 0.00095 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16166 2 2S -0.16600 2.40057 3 2PX 0.00000 0.00000 2.13564 4 2PY 0.00000 0.00000 0.00000 2.08410 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.08361 6 3S 0.00070 -0.16836 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12576 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.08007 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08076 10 4S 0.00257 -0.07967 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01666 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00765 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01042 14 5XX 0.00006 -0.00377 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00621 0.00000 0.00000 0.00000 16 5ZZ 0.00005 -0.00096 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 0.00000 0.00006 0.00000 0.00000 -0.00033 21 2S -0.00020 0.00679 0.00000 -0.00006 -0.00118 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00003 25 3 H 1S 0.00003 -0.00143 0.00000 -0.00336 0.00000 26 2S -0.00004 0.00124 0.00000 -0.00304 0.00000 27 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 28 3PY 0.00000 -0.00025 0.00000 -0.00044 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 30 4 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00033 31 2S -0.00020 0.00679 0.00000 -0.00006 -0.00118 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00003 6 7 8 9 10 6 3S 1.38814 7 3PX 0.00000 1.14368 8 3PY 0.00000 0.00000 0.77004 9 3PZ 0.00000 0.00000 0.00000 0.78435 10 4S 0.50271 0.00000 0.00000 0.00000 0.32792 11 4PX 0.00000 0.35436 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.13971 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.19489 0.00000 14 5XX -0.01017 0.00000 0.00000 0.00000 0.00620 15 5YY 0.01778 0.00000 0.00000 0.00000 0.00987 16 5ZZ -0.05306 0.00000 0.00000 0.00000 -0.03475 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 -0.00583 0.00000 0.00032 0.02924 -0.02005 21 2S -0.08232 0.00000 0.00161 0.03892 -0.12673 22 3PX 0.00000 0.00030 0.00000 0.00000 0.00000 23 3PY 0.00002 0.00000 0.00018 -0.00001 0.00002 24 3PZ 0.00031 0.00000 -0.00001 0.00282 -0.00026 25 3 H 1S 0.02560 0.00000 0.11643 0.00000 0.00239 26 2S 0.00094 0.00000 0.08249 0.00000 -0.01038 27 3PX 0.00000 0.00275 0.00000 0.00000 0.00000 28 3PY 0.00379 0.00000 0.00730 0.00000 0.00056 29 3PZ 0.00000 0.00000 0.00000 0.00166 0.00000 30 4 H 1S -0.00583 0.00000 0.00032 0.02924 -0.02005 31 2S -0.08232 0.00000 0.00161 0.03892 -0.12673 32 3PX 0.00000 0.00030 0.00000 0.00000 0.00000 33 3PY 0.00002 0.00000 0.00018 -0.00001 0.00002 34 3PZ 0.00031 0.00000 -0.00001 0.00282 -0.00026 11 12 13 14 15 11 4PX 0.28255 12 4PY 0.00000 0.07842 13 4PZ 0.00000 0.00000 0.12535 14 5XX 0.00000 0.00000 0.00000 0.00460 15 5YY 0.00000 0.00000 0.00000 0.00070 0.01911 16 5ZZ 0.00000 0.00000 0.00000 -0.00217 -0.00746 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 0.00152 0.03047 -0.00035 -0.00079 21 2S 0.00000 0.00527 0.03490 -0.00639 -0.01466 22 3PX 0.00044 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00016 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00004 0.00094 -0.00002 -0.00004 25 3 H 1S 0.00000 0.03793 0.00000 -0.00077 0.01797 26 2S 0.00000 0.03227 0.00000 -0.00076 0.01738 27 3PX 0.00199 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00040 0.00000 -0.00007 0.00138 29 3PZ 0.00000 0.00000 0.00097 0.00000 0.00000 30 4 H 1S 0.00000 0.00152 0.03047 -0.00035 -0.00079 31 2S 0.00000 0.00527 0.03490 -0.00639 -0.01466 32 3PX 0.00044 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00016 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00004 0.00094 -0.00002 -0.00004 16 17 18 19 20 16 5ZZ 0.03877 17 5XY 0.00000 0.00090 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00098 20 2 H 1S 0.00959 0.00000 0.00000 0.00011 0.19909 21 2S 0.04210 0.00000 0.00000 0.00007 0.22455 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00075 0.00000 0.00000 0.00002 0.00000 25 3 H 1S -0.00305 0.00000 0.00000 0.00000 -0.00039 26 2S -0.01271 0.00000 0.00000 0.00000 -0.00696 27 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 28 3PY -0.00019 0.00000 0.00000 0.00000 -0.00001 29 3PZ 0.00000 0.00000 0.00000 0.00010 0.00002 30 4 H 1S 0.00959 0.00000 0.00000 0.00011 0.00000 31 2S 0.04210 0.00000 0.00000 0.00007 0.00126 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00075 0.00000 0.00000 0.00002 0.00000 21 22 23 24 25 21 2S 0.66046 22 3PX 0.00000 0.00007 23 3PY 0.00000 0.00000 0.00004 24 3PZ 0.00000 0.00000 0.00000 0.00095 25 3 H 1S -0.01201 0.00000 0.00001 -0.00002 0.22275 26 2S -0.04253 0.00000 0.00009 -0.00028 0.10320 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00030 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00018 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.00126 0.00000 0.00000 0.00000 -0.00039 31 2S 0.02876 0.00000 0.00000 0.00006 -0.01201 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 34 3PZ 0.00006 0.00000 0.00000 0.00000 -0.00002 26 27 28 29 30 26 2S 0.12432 27 3PX 0.00000 0.00059 28 3PY 0.00000 0.00000 0.00120 29 3PZ 0.00000 0.00000 0.00000 0.00031 30 4 H 1S -0.00696 0.00000 -0.00001 0.00002 0.19909 31 2S -0.04253 0.00000 -0.00030 0.00018 0.22455 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 34 3PZ -0.00028 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.66046 32 3PX 0.00000 0.00007 33 3PY 0.00000 0.00000 0.00004 34 3PZ 0.00000 0.00000 0.00000 0.00095 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98885 3 2PX 1.99318 4 2PY 1.98942 5 2PZ 1.98932 6 3S 1.53242 7 3PX 1.37563 8 3PY 1.04010 9 3PZ 1.04210 10 4S 0.43336 11 4PX 0.62313 12 4PY 0.29506 13 4PZ 0.44341 14 5XX -0.01969 15 5YY 0.03962 16 5ZZ 0.02935 17 5XY 0.00103 18 5XZ 0.00000 19 5YZ 0.00146 20 2 H 1S 0.46153 21 2S 0.75856 22 3PX 0.00081 23 3PY 0.00051 24 3PZ 0.00521 25 3 H 1S 0.49289 26 2S 0.23553 27 3PX 0.00541 28 3PY 0.01305 29 3PZ 0.00342 30 4 H 1S 0.46153 31 2S 0.75856 32 3PX 0.00081 33 3PY 0.00051 34 3PZ 0.00521 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.581908 -0.052310 0.319142 -0.052310 2 H -0.052310 1.309730 -0.062198 0.031407 3 H 0.319142 -0.062198 0.555565 -0.062198 4 H -0.052310 0.031407 -0.062198 1.309730 Mulliken charges: 1 1 Cl 0.203569 2 H -0.226629 3 H 0.249689 4 H -0.226629 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 APT charges: 1 1 Cl 0.788219 2 H -0.475896 3 H 0.163572 4 H -0.475896 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 61.5676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.2894 Z= 0.0000 Tot= 1.2894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8424 YY= -12.3315 ZZ= -21.7244 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7903 YY= 4.3013 ZZ= -5.0916 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -2.5274 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.1454 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.6166 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.7949 YYYY= -15.4127 ZZZZ= -88.2766 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.0167 XXZZ= -14.1964 YYZZ= -14.3497 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.873209843665D+01 E-N=-1.133202284396D+03 KE= 4.603543107882D+02 Symmetry A' KE= 4.156788869466D+02 Symmetry A" KE= 4.467542384160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.658781 136.908253 2 O -9.565453 21.556558 3 O -7.326786 20.545251 4 O -7.325953 20.541939 5 O -7.317460 20.563435 6 O -0.926340 2.938312 7 O -0.530465 2.077650 8 O -0.490883 1.792461 9 O -0.392564 2.390839 10 O -0.197299 0.862458 11 V -0.023897 1.528331 12 V 0.007275 1.640030 13 V 0.357073 2.122021 14 V 0.390982 2.612950 15 V 0.433320 1.924216 16 V 0.575820 2.548349 17 V 0.627466 2.462632 18 V 0.689642 1.987464 19 V 0.722339 2.535946 20 V 0.738564 2.530358 21 V 0.772472 2.583282 22 V 0.791980 1.880272 23 V 0.977950 2.512128 24 V 1.108852 2.854778 25 V 1.992034 2.934800 26 V 2.004132 2.911844 27 V 2.066575 2.817215 28 V 2.075562 2.891878 29 V 2.105021 2.847725 30 V 2.114568 2.903356 31 V 2.414235 3.303418 32 V 2.456212 3.620678 33 V 2.728945 4.605505 34 V 4.240287 14.619054 Total kinetic energy from orbitals= 4.603543107882D+02 Exact polarizability: 7.366 0.000 12.869 0.000 0.000 58.993 Approx polarizability: 9.431 0.000 18.306 0.000 0.000 147.280 ******************************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: 3724 in NPA, 4761 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.67843 2 Cl 1 S Cor( 2S) 1.99973 -10.30227 3 Cl 1 S Val( 3S) 1.87005 -1.01359 4 Cl 1 S Ryd( 4S) 0.00285 0.55451 5 Cl 1 S Ryd( 5S) 0.00000 4.18330 6 Cl 1 px Cor( 2p) 2.00000 -7.31233 7 Cl 1 px Val( 3p) 1.99756 -0.39611 8 Cl 1 px Ryd( 4p) 0.00058 0.39131 9 Cl 1 py Cor( 2p) 1.99993 -7.31966 10 Cl 1 py Val( 3p) 1.47126 -0.36966 11 Cl 1 py Ryd( 4p) 0.00925 0.39217 12 Cl 1 pz Cor( 2p) 1.99995 -7.32067 13 Cl 1 pz Val( 3p) 1.51230 -0.35681 14 Cl 1 pz Ryd( 4p) 0.00011 0.59293 15 Cl 1 dxy Ryd( 3d) 0.00118 0.77222 16 Cl 1 dxz Ryd( 3d) 0.00000 0.78752 17 Cl 1 dyz Ryd( 3d) 0.00135 0.76361 18 Cl 1 dx2y2 Ryd( 3d) 0.00959 0.90225 19 Cl 1 dz2 Ryd( 3d) 0.03612 0.86204 20 H 2 S Val( 1S) 1.20132 -0.16338 21 H 2 S Ryd( 2S) 0.00490 0.80538 22 H 2 px Ryd( 2p) 0.00007 2.06746 23 H 2 py Ryd( 2p) 0.00004 2.07654 24 H 2 pz Ryd( 2p) 0.00069 2.36453 25 H 3 S Val( 1S) 0.67125 -0.12612 26 H 3 S Ryd( 2S) 0.00143 0.59202 27 H 3 px Ryd( 2p) 0.00055 1.98763 28 H 3 py Ryd( 2p) 0.00066 2.72042 29 H 3 pz Ryd( 2p) 0.00026 2.02808 30 H 4 S Val( 1S) 1.20132 -0.16338 31 H 4 S Ryd( 2S) 0.00490 0.80538 32 H 4 px Ryd( 2p) 0.00007 2.06746 33 H 4 py Ryd( 2p) 0.00004 2.07654 34 H 4 pz Ryd( 2p) 0.00069 2.36453 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.08819 9.99961 6.85117 0.06103 16.91181 H 2 -0.20702 0.00000 1.20132 0.00569 1.20702 H 3 0.32584 0.00000 0.67125 0.00290 0.67416 H 4 -0.20702 0.00000 1.20132 0.00569 1.20702 ======================================================================= * Total * 0.00000 9.99961 9.92507 0.07532 20.00000 Natural Population -------------------------------------------------------- Core 9.99961 ( 99.9961% of 10) Valence 9.92507 ( 99.2507% of 10) Natural Minimal Basis 19.92468 ( 99.6234% of 20) Natural Rydberg Basis 0.07532 ( 0.3766% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.87)3p( 4.98)3d( 0.05)4p( 0.01) H 2 1S( 1.20) H 3 1S( 0.67) H 4 1S( 1.20) 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 19.19209 0.80791 5 2 0 3 1 1 0.53 2(2) 1.90 19.43755 0.56245 5 2 0 3 1 1 0.42 3(3) 1.90 19.19209 0.80791 5 2 0 3 1 1 0.53 4(4) 1.90 19.43755 0.56245 5 2 0 3 1 1 0.42 5(1) 1.80 19.43755 0.56245 5 2 0 3 1 1 0.42 6(2) 1.80 19.19209 0.80791 5 2 0 3 1 1 0.53 7(3) 1.80 19.43755 0.56245 5 2 0 3 1 1 0.42 8(1) 1.70 19.43755 0.56245 5 2 0 3 1 1 0.42 9(2) 1.70 19.19209 0.80791 5 2 0 3 1 1 0.53 10(3) 1.70 19.43755 0.56245 5 2 0 3 1 1 0.42 11(1) 1.60 19.43755 0.56245 5 2 0 3 1 1 0.42 12(2) 1.60 19.19209 0.80791 5 2 0 3 1 1 0.53 13(3) 1.60 19.43755 0.56245 5 2 0 3 1 1 0.42 14(1) 1.50 19.43755 0.56245 5 2 0 3 0 1 0.42 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. 15(2) 1.50 18.26312 1.73688 5 1 0 4 2 3 0.86 16(3) 1.50 19.43755 0.56245 5 2 0 3 0 1 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99961 ( 99.996% of 10) Valence Lewis 9.43794 ( 94.379% of 10) ================== ============================ Total Lewis 19.43755 ( 97.188% of 20) ----------------------------------------------------- Valence non-Lewis 0.50379 ( 2.519% of 20) Rydberg non-Lewis 0.05867 ( 0.293% of 20) ================== ============================ Total non-Lewis 0.56245 ( 2.812% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99962) BD ( 1)Cl 1 - H 3 ( 67.36%) 0.8207*Cl 1 s( 19.54%)p 4.07( 79.56%)d 0.05( 0.90%) 0.0000 0.0000 -0.4412 0.0279 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8907 -0.0471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0815 0.0484 ( 32.64%) 0.5713* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0068 0.0000 -0.0300 0.0000 2. (1.92640) BD ( 1) H 2 - H 4 ( 50.00%) 0.7071* H 2 s( 99.97%)p 0.00( 0.03%) 0.9994 -0.0296 0.0000 0.0005 -0.0186 ( 50.00%) 0.7071* H 4 s( 99.97%)p 0.00( 0.03%) 0.9994 -0.0296 0.0000 0.0005 0.0186 3. (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 4. (1.99973) 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 5. (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 6. (1.99993) 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 7. (1.99995) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99932) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9996 0.0170 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0243 0.0000 0.0000 0.0000 0.0000 9. (1.99885) LP ( 2)Cl 1 s( 80.32%)p 0.24( 19.66%)d 0.00( 0.01%) 0.0000 0.0000 0.8962 0.0104 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.4434 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0087 10. (1.51375) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.9995 0.0085 0.0000 0.0000 -0.0298 0.0000 0.0000 11. (0.04400) RY*( 1)Cl 1 s( 3.28%)p 4.94( 16.23%)d24.51( 80.49%) 0.0000 0.0000 -0.0387 0.1770 0.0010 0.0000 0.0000 0.0000 0.0000 0.0575 0.3988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1420 -0.8858 12. (0.00002) RY*( 2)Cl 1 s( 0.09%)p17.59( 1.52%)d99.99( 98.39%) 13. (0.00000) RY*( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 4)Cl 1 s( 13.19%)p 5.07( 66.94%)d 1.51( 19.86%) 15. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 17. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 19. (0.00000) RY*( 9)Cl 1 s( 83.57%)p 0.19( 16.08%)d 0.00( 0.35%) 20. (0.00000) RY*(10)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 21. (0.00603) RY*( 1) H 2 s( 98.52%)p 0.01( 1.48%) 0.0271 0.9922 0.0000 -0.0066 -0.1213 22. (0.00007) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00007) RY*( 3) H 2 s( 0.63%)p99.99( 99.37%) 24. (0.00000) RY*( 4) H 2 s( 0.88%)p99.99( 99.12%) 25. (0.00147) RY*( 1) H 3 s( 99.67%)p 0.00( 0.33%) -0.0051 0.9983 0.0000 -0.0573 0.0000 26. (0.00055) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 27. (0.00026) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00003) RY*( 4) H 3 s( 0.42%)p99.99( 99.58%) 29. (0.00603) RY*( 1) H 4 s( 98.52%)p 0.01( 1.48%) 0.0271 0.9922 0.0000 -0.0066 0.1213 30. (0.00007) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00007) RY*( 3) H 4 s( 0.63%)p99.99( 99.37%) 32. (0.00000) RY*( 4) H 4 s( 0.88%)p99.99( 99.12%) 33. (0.02850) BD*( 1)Cl 1 - H 3 ( 32.64%) 0.5713*Cl 1 s( 19.54%)p 4.07( 79.56%)d 0.05( 0.90%) 0.0000 0.0000 0.4412 -0.0279 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8907 0.0471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0815 -0.0484 ( 67.36%) -0.8207* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0068 0.0000 0.0300 0.0000 34. (0.47529) BD*( 1) H 2 - H 4 ( 50.00%) 0.7071* H 2 s( 99.97%)p 0.00( 0.03%) 0.9994 -0.0296 0.0000 0.0005 -0.0186 ( 50.00%) -0.7071* H 4 s( 99.97%)p 0.00( 0.03%) 0.9994 -0.0296 0.0000 0.0005 0.0186 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 ( 1)Cl 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3)Cl 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 4. CR ( 2)Cl 1 / 25. RY*( 1) H 3 1.18 10.90 0.101 8. LP ( 1)Cl 1 / 26. RY*( 2) H 3 0.83 2.38 0.040 9. LP ( 2)Cl 1 / 33. BD*( 1)Cl 1 - H 3 0.70 1.08 0.025 10. LP ( 3)Cl 1 / 27. RY*( 3) H 3 0.75 2.39 0.043 from unit 1 to unit 2 1. BD ( 1)Cl 1 - H 3 / 21. RY*( 1) H 2 0.18 1.55 0.015 1. BD ( 1)Cl 1 - H 3 / 23. RY*( 3) H 2 0.06 2.97 0.012 1. BD ( 1)Cl 1 - H 3 / 29. RY*( 1) H 4 0.18 1.55 0.015 1. BD ( 1)Cl 1 - H 3 / 31. RY*( 3) H 4 0.06 2.97 0.012 4. CR ( 2)Cl 1 / 21. RY*( 1) H 2 0.05 11.12 0.022 4. CR ( 2)Cl 1 / 29. RY*( 1) H 4 0.05 11.12 0.022 7. CR ( 5)Cl 1 / 34. BD*( 1) H 2 - H 4 1.50 7.22 0.106 8. LP ( 1)Cl 1 / 22. RY*( 2) H 2 0.11 2.46 0.015 8. LP ( 1)Cl 1 / 30. RY*( 2) H 4 0.11 2.46 0.015 9. LP ( 2)Cl 1 / 21. RY*( 1) H 2 0.44 1.73 0.025 9. LP ( 2)Cl 1 / 29. RY*( 1) H 4 0.44 1.73 0.025 10. LP ( 3)Cl 1 / 21. RY*( 1) H 2 7.88 1.17 0.098 10. LP ( 3)Cl 1 / 23. RY*( 3) H 2 0.09 2.59 0.016 10. LP ( 3)Cl 1 / 24. RY*( 4) H 2 0.08 2.56 0.015 10. LP ( 3)Cl 1 / 29. RY*( 1) H 4 7.88 1.17 0.098 10. LP ( 3)Cl 1 / 31. RY*( 3) H 4 0.09 2.59 0.016 10. LP ( 3)Cl 1 / 32. RY*( 4) H 4 0.08 2.56 0.015 10. LP ( 3)Cl 1 / 34. BD*( 1) H 2 - H 4 250.32 0.26 0.226 from unit 2 to unit 1 2. BD ( 1) H 2 - H 4 / 11. RY*( 1)Cl 1 22.38 0.95 0.131 2. BD ( 1) H 2 - H 4 / 12. RY*( 2)Cl 1 0.17 1.08 0.012 2. BD ( 1) H 2 - H 4 / 14. RY*( 4)Cl 1 1.63 0.79 0.033 2. BD ( 1) H 2 - H 4 / 19. RY*( 9)Cl 1 0.14 0.80 0.010 2. BD ( 1) H 2 - H 4 / 25. RY*( 1) H 3 0.05 0.82 0.006 2. BD ( 1) H 2 - H 4 / 33. BD*( 1)Cl 1 - H 3 1.56 0.40 0.022 34. BD*( 1) H 2 - H 4 / 15. RY*( 5)Cl 1 0.64 0.70 0.039 within unit 2 34. BD*( 1) H 2 - H 4 / 21. RY*( 1) H 2 0.55 0.92 0.041 34. BD*( 1) H 2 - H 4 / 29. RY*( 1) H 4 0.55 0.92 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1)Cl 1 - H 3 1.99962 -0.73883 21(r),29(r),23(r),31(r) 3. CR ( 1)Cl 1 2.00000 -100.67843 4. CR ( 2)Cl 1 1.99973 -10.30213 25(v),21(r),29(r) 5. CR ( 3)Cl 1 2.00000 -7.31233 6. CR ( 4)Cl 1 1.99993 -7.31966 7. CR ( 5)Cl 1 1.99995 -7.32074 34(r) 8. LP ( 1)Cl 1 1.99932 -0.39685 26(v),22(r),30(r) 9. LP ( 2)Cl 1 1.99885 -0.91055 33(g),21(r),29(r) 10. LP ( 3)Cl 1 1.51375 -0.35752 34(r),21(r),29(r),27(v) 23(r),31(r),24(r),32(r) 11. RY*( 1)Cl 1 0.04400 0.71894 12. RY*( 2)Cl 1 0.00002 0.84755 13. RY*( 3)Cl 1 0.00000 0.39153 14. RY*( 4)Cl 1 0.00000 0.55565 15. RY*( 5)Cl 1 0.00000 0.59329 16. RY*( 6)Cl 1 0.00000 0.77275 17. RY*( 7)Cl 1 0.00000 0.78752 18. RY*( 8)Cl 1 0.00000 0.76402 19. RY*( 9)Cl 1 0.00000 0.57010 20. RY*( 10)Cl 1 0.00000 4.18327 25. RY*( 1) H 3 0.00147 0.59435 26. RY*( 2) H 3 0.00055 1.98763 27. RY*( 3) H 3 0.00026 2.02808 28. RY*( 4) H 3 0.00003 2.70987 33. BD*( 1)Cl 1 - H 3 0.02850 0.16686 ------------------------------- Total Lewis 17.51114 ( 99.5745%) Valence non-Lewis 0.02850 ( 0.1620%) Rydberg non-Lewis 0.04633 ( 0.2634%) ------------------------------- Total unit 1 17.58597 (100.0000%) Charge unit 1 0.41403 Molecular unit 2 (H2) 2. BD ( 1) H 2 - H 4 1.92640 -0.22940 11(r),14(r),33(r),12(r) 19(r),25(r) 21. RY*( 1) H 2 0.00603 0.81616 22. RY*( 2) H 2 0.00007 2.06746 23. RY*( 3) H 2 0.00007 2.23106 24. RY*( 4) H 2 0.00000 2.20154 29. RY*( 1) H 4 0.00603 0.81616 30. RY*( 2) H 4 0.00007 2.06746 31. RY*( 3) H 4 0.00007 2.23106 32. RY*( 4) H 4 0.00000 2.20154 34. BD*( 1) H 2 - H 4 0.47529 -0.10198 15(r),21(g),29(g) ------------------------------- Total Lewis 1.92640 ( 79.8002%) Valence non-Lewis 0.47529 ( 19.6887%) Rydberg non-Lewis 0.01234 ( 0.5111%) ------------------------------- Total unit 2 2.41403 (100.0000%) Charge unit 2 -0.41403 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 --- -11.6325 -0.0050 0.0016 0.0024 13.2808 41.0585 Low frequencies --- 1002.0481 1114.6275 1122.1018 Diagonal vibrational polarizability: 1.6081631 1.6759997 49.6223904 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 2 3 A' A' A" Frequencies -- 1002.0481 1114.6275 1122.1018 Red. masses -- 1.0524 1.0580 1.0814 Frc consts -- 0.6226 0.7745 0.8022 IR Inten -- 60.0032 68.2851 1720.9332 Atom AN X Y Z X Y Z X Y Z 1 17 0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.05 2 1 -0.70 0.00 0.00 0.00 -0.69 -0.13 0.00 0.25 -0.54 3 1 0.14 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.53 4 1 -0.70 0.00 0.00 0.00 -0.69 0.13 0.00 -0.25 -0.54 4 5 6 A" A' A' Frequencies -- 1274.8259 1421.0678 2936.2640 Red. masses -- 1.0089 1.0091 1.0374 Frc consts -- 0.9661 1.2007 5.2699 IR Inten -- 775.4517 0.3024 61.7879 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.03 0.00 2 1 0.00 0.24 0.45 0.00 -0.12 0.70 0.00 -0.01 0.01 3 1 0.00 0.00 -0.70 0.00 0.03 0.00 0.00 -1.00 0.00 4 1 0.00 -0.24 0.45 0.00 -0.12 -0.70 0.00 -0.01 -0.01 ------------------- - 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 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 37.99233 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.81748 19.04474 24.86222 X 0.00000 -0.00002 1.00000 Y 0.00000 1.00000 0.00002 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.88854 4.54791 3.48375 Rotational constants (GHZ): 310.22713 94.76325 72.58970 Zero-point vibrational energy 53060.0 (Joules/Mol) 12.68164 (Kcal/Mol) Vibrational temperatures: 1441.72 1603.70 1614.45 1834.19 2044.60 (Kelvin) 4224.62 Zero-point correction= 0.020209 (Hartree/Particle) Thermal correction to Energy= 0.023144 Thermal correction to Enthalpy= 0.024088 Thermal correction to Gibbs Free Energy= -0.000980 Sum of electronic and zero-point Energies= -461.778604 Sum of electronic and thermal Energies= -461.775670 Sum of electronic and thermal Enthalpies= -461.774725 Sum of electronic and thermal Free Energies= -461.799794 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.523 7.125 52.762 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.833 Rotational 0.889 2.981 15.673 Vibrational 12.746 1.164 0.255 Q Log10(Q) Ln(Q) Total Bot 0.282467D+01 0.450967 1.038390 Total V=0 0.558035D+10 9.746661 22.442517 Vib (Bot) 0.516531D-09 -9.286903 -21.383885 Vib (V=0) 0.102045D+01 0.008791 0.020242 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920448D+07 6.963999 16.035200 Rotational 0.594116D+03 2.773871 6.387075 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000711 0.000001232 0.000011751 2 1 0.000003079 -0.000003086 0.000004746 3 1 0.000000422 0.000000730 -0.000021242 4 1 -0.000004213 0.000001124 0.000004746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021242 RMS 0.000007501 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021258 RMS 0.000008822 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 R2 R3 A1 A2 R1 0.06366 R2 0.00279 0.31916 R3 0.01313 0.00279 0.06366 A1 0.00483 -0.00194 -0.00744 0.08677 A2 -0.00744 -0.00194 0.00483 -0.03901 0.08677 A3 -0.00261 -0.00388 -0.00261 0.04776 0.04776 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.09552 A4 0.00000 0.04239 D1 0.00000 0.04239 0.04239 ITU= 0 Eigenvalues --- 0.04859 0.07643 0.08479 0.12773 0.14345 Eigenvalues --- 0.31935 Angle between quadratic step and forces= 30.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005776 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.42D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08371 0.00000 0.00000 0.00006 0.00006 3.08377 R2 2.42413 -0.00002 0.00000 -0.00007 -0.00007 2.42406 R3 3.08371 0.00000 0.00000 0.00006 0.00006 3.08377 A1 1.49071 0.00000 0.00000 -0.00003 -0.00003 1.49068 A2 1.49071 0.00000 0.00000 -0.00003 -0.00003 1.49068 A3 2.98143 -0.00001 0.00000 -0.00006 -0.00006 2.98136 A4 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D1 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.459464D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6318 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6318 -DE/DX = 0.0 ! ! A1 A(2,1,3) 85.4116 -DE/DX = 0.0 ! ! A2 A(3,1,4) 85.4116 -DE/DX = 0.0 ! ! A3 L(2,1,4,3,-1) 170.8232 -DE/DX = 0.0 ! ! A4 L(2,1,4,3,-2) 179.999 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-124|Freq|RB3LYP|6-31G(d,p)|Cl1H3|MC4716|24- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|Cl,-2.1473119896,-1.7457687374, 1.226705408|H,-0.7405909014,-2.5624584566,1.3571882571|H,-2.1666121156 ,-1.7791975375,2.5089180775|H,-3.5579465809,-0.9358574047,1.3571882584 ||Version=EM64W-G09RevD.01|State=1-A'|HF=-461.7988137|RMSD=1.176e-009| RMSF=7.501e-006|ZeroPoint=0.0202095|Thermal=0.0231442|Dipole=-0.007636 6,-0.013227,0.5070547|DipoleDeriv=1.6674632,-0.9221297,-0.0003646,-0.9 221297,0.6026795,-0.0006315,-0.0003645,-0.0006312,0.0945144,-0.856768, 0.4041052,0.0205751,0.4100844,-0.3919753,-0.0110677,-0.151664,0.088374 4,-0.1789433,0.0500327,0.1102263,-0.0003381,0.1102263,0.1773111,-0.000 5855,-0.000338,-0.0005854,0.2633721,-0.8607279,0.4077982,-0.0198725,0. 401819,-0.3880153,0.0122847,0.1523665,-0.0871577,-0.1789433|Polar=46.0 871511,-22.3528907,20.276256,-0.0827582,-0.1433414,12.863985|PG=CS [SG (Cl1H1),X(H2)]|NImag=0||0.10390708,-0.02633985,0.07349245,-0.00543251, -0.00940938,0.41887733,-0.04116435,0.00538154,-0.00639158,0.05210174,0 .00561408,-0.03561792,0.00423509,-0.01977962,0.02940441,-0.01310107,0. 00810870,-0.04790284,0.00159218,-0.00131451,0.02930802,-0.02097697,0.0 1569146,0.00496060,-0.00595398,0.00083876,0.01407615,0.03239016,0.0156 9146,-0.00285803,0.00859202,0.00125214,-0.00408711,-0.00832679,-0.0180 6801,0.01152702,0.00496070,0.00859219,-0.32307165,0.00218851,-0.001463 57,0.00210150,-0.00478747,-0.00829214,0.31886864,-0.04176577,0.0052668 5,0.00686348,-0.00498341,0.01332678,-0.00256725,-0.00545922,0.00112441 ,-0.00236174,0.05220839,0.00503431,-0.03501650,-0.00341773,0.01314594, 0.01030062,0.00153259,0.00153779,-0.00458188,0.00116352,-0.01971804,0. 02929775,0.01357288,-0.00729151,-0.04790284,0.00261089,-0.00145701,0.0 1649332,-0.01424928,0.00802691,0.00210150,-0.00193449,0.00072162,0.029 30802||-0.00000071,-0.00000123,-0.00001175,-0.00000308,0.00000309,-0.0 0000475,-0.00000042,-0.00000073,0.00002124,0.00000421,-0.00000112,-0.0 0000475|||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 09:14:30 2017.