Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2860. 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 09-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_transstate.c hk Default route: MaxDisk=10GB --------------------------------------------------- # freq rhf/3-21g geom=connectivity gfprint pop=full --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,24=100,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38298 -1.41432 0.51232 C 1.25484 -0.69931 -0.28656 C 1.25548 0.69816 -0.28668 C 0.38442 1.41414 0.51217 H 0.27093 -2.49821 0.37026 H 0.08902 -1.04731 1.50759 H 1.84256 -1.22361 -1.05711 H 1.84361 1.22177 -1.05739 H 0.27319 2.49807 0.36979 H 0.09021 1.04761 1.50754 C -1.4558 0.69204 -0.25192 C -1.45623 -0.69087 -0.25216 H -1.30062 1.24213 -1.19133 H -2.0003 1.24203 0.53006 H -2.00138 -1.24078 0.52943 H -1.30133 -1.24068 -1.1918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 6 0 0.382979 -1.414319 0.512317 2 6 0 1.254837 -0.699315 -0.286562 3 6 0 1.255480 0.698159 -0.286684 4 6 0 0.384419 1.414141 0.512169 5 1 0 0.270932 -2.498211 0.370255 6 1 0 0.089024 -1.047308 1.507589 7 1 0 1.842557 -1.223615 -1.057112 8 1 0 1.843614 1.221768 -1.057392 9 1 0 0.273192 2.498068 0.369787 10 1 0 0.090211 1.047606 1.507537 11 6 0 -1.455801 0.692037 -0.251917 12 6 0 -1.456231 -0.690871 -0.252163 13 1 0 -1.300617 1.242133 -1.191331 14 1 0 -2.000302 1.242028 0.530062 15 1 0 -2.001383 -1.240782 0.529434 16 1 0 -1.301326 -1.240678 -1.191798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381874 0.000000 3 C 2.421203 1.397474 0.000000 4 C 2.828460 2.421217 1.381862 0.000000 5 H 1.098890 2.153022 3.408473 3.916569 0.000000 6 H 1.100760 2.167763 2.761646 2.671488 1.852495 7 H 2.151707 1.101841 2.152076 3.398024 2.476283 8 H 3.397999 2.152069 1.101844 2.151692 4.283661 9 H 3.916522 3.408472 2.153025 1.098883 4.996280 10 H 2.671563 2.761680 2.167763 1.100756 3.728121 11 C 2.898603 3.047067 2.711510 2.119355 3.680542 12 C 2.119079 2.711299 3.046961 2.898839 2.576232 13 H 3.576821 3.334392 2.765488 2.402258 4.347239 14 H 3.568826 3.877063 3.400439 2.390990 4.378748 15 H 2.390729 3.400294 3.877202 3.569448 2.601899 16 H 2.402299 2.765230 3.334003 3.576773 2.548214 6 7 8 9 10 6 H 0.000000 7 H 3.111857 0.000000 8 H 3.847911 2.445383 0.000000 9 H 3.728029 4.283675 2.476289 0.000000 10 H 2.094914 3.847933 3.111851 1.852512 0.000000 11 C 2.916790 3.898362 3.437374 2.576369 2.369021 12 C 2.368878 3.437115 3.898148 3.680633 2.917247 13 H 3.802211 3.997182 3.147148 2.547810 3.042390 14 H 3.249907 4.833847 4.158859 2.602325 2.315923 15 H 2.316035 4.158521 4.833856 4.379290 3.250872 16 H 3.042557 3.146813 3.996542 4.346939 3.802503 11 12 13 14 15 11 C 0.000000 12 C 1.382909 0.000000 13 H 1.099630 2.154706 0.000000 14 H 1.100210 2.154992 1.858159 0.000000 15 H 2.154985 1.100221 3.101124 2.482810 0.000000 16 H 2.154676 1.099635 2.482811 3.101162 1.858150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382978 1.414319 0.512317 2 6 0 -1.254837 0.699315 -0.286562 3 6 0 -1.255480 -0.698159 -0.286684 4 6 0 -0.384419 -1.414140 0.512169 5 1 0 -0.270932 2.498211 0.370255 6 1 0 -0.089024 1.047308 1.507589 7 1 0 -1.842557 1.223615 -1.057112 8 1 0 -1.843614 -1.221768 -1.057392 9 1 0 -0.273192 -2.498068 0.369787 10 1 0 -0.090211 -1.047606 1.507537 11 6 0 1.455801 -0.692037 -0.251917 12 6 0 1.456231 0.690871 -0.252163 13 1 0 1.300617 -1.242133 -1.191331 14 1 0 2.000302 -1.242028 0.530062 15 1 0 2.001383 1.240782 0.529434 16 1 0 1.301326 1.240678 -1.191798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765467 3.8581826 2.4540803 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -0.723724443141 2.672675355304 0.968139063956 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -0.723724443141 2.672675355304 0.968139063956 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.723724443141 2.672675355304 0.968139063956 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 -2.371298309362 1.321513708804 -0.541522854645 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 -2.371298309362 1.321513708804 -0.541522854645 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 -2.371298309362 1.321513708804 -0.541522854645 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 -2.372513343768 -1.319329296727 -0.541753987048 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 -2.372513343768 -1.319329296727 -0.541753987048 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 -2.372513343768 -1.319329296727 -0.541753987048 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 -0.726446059739 -2.672338250851 0.967859970304 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 -0.726446059739 -2.672338250851 0.967859970304 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 -0.726446059739 -2.672338250851 0.967859970304 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 13 S 2 bf 37 - 37 -0.511986838909 4.720934881453 0.699681186909 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 14 S 1 bf 38 - 38 -0.511986838909 4.720934881453 0.699681186909 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 15 S 2 bf 39 - 39 -0.168230536060 1.979125032393 2.848930023665 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 16 S 1 bf 40 - 40 -0.168230536060 1.979125032393 2.848930023665 0.1831915800D+00 0.1000000000D+01 Atom H7 Shell 17 S 2 bf 41 - 41 -3.481928214644 2.312296700354 -1.997651949950 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 18 S 1 bf 42 - 42 -3.481928214644 2.312296700354 -1.997651949950 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 19 S 2 bf 43 - 43 -3.483924771529 -2.308807761990 -1.998181470109 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 20 S 1 bf 44 - 44 -3.483924771529 -2.308807761990 -1.998181470109 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 21 S 2 bf 45 - 45 -0.516257650576 -4.720664886766 0.698796757284 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 22 S 1 bf 46 - 46 -0.516257650576 -4.720664886766 0.698796757284 0.1831915800D+00 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 -0.170473882403 -1.979687603484 2.848832910639 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 -0.170473882403 -1.979687603484 2.848832910639 0.1831915800D+00 0.1000000000D+01 Atom C11 Shell 25 S 3 bf 49 - 49 2.751064327510 -1.307761236012 -0.476054029764 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C11 Shell 26 SP 2 bf 50 - 53 2.751064327510 -1.307761236012 -0.476054029764 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C11 Shell 27 SP 1 bf 54 - 57 2.751064327510 -1.307761236012 -0.476054029764 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 28 S 3 bf 58 - 58 2.751877076652 1.305557719427 -0.476518562242 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C12 Shell 29 SP 2 bf 59 - 62 2.751877076652 1.305557719427 -0.476518562242 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C12 Shell 30 SP 1 bf 63 - 66 2.751877076652 1.305557719427 -0.476518562242 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H13 Shell 31 S 2 bf 67 - 67 2.457809336991 -2.347290715011 -2.251289800978 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 32 S 1 bf 68 - 68 2.457809336991 -2.347290715011 -2.251289800978 0.1831915800D+00 0.1000000000D+01 Atom H14 Shell 33 S 2 bf 69 - 69 3.780022347384 -2.347093256148 1.001672802205 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H14 Shell 34 S 1 bf 70 - 70 3.780022347384 -2.347093256148 1.001672802205 0.1831915800D+00 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 3.782065562544 2.344737740506 1.000484618002 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 3.782065562544 2.344737740506 1.000484618002 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 2.459149158289 2.344541869023 -2.252172681027 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 2.459149158289 2.344541869023 -2.252172681027 0.1831915800D+00 0.1000000000D+01 There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6228331465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724322. 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(RHF) = -231.597544910 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0036 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700189. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.93D+01 3.30D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.93D+00 4.53D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-01 1.23D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.98D-03 2.58D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.82D-04 6.45D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 4.36D-05 2.77D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.62D-06 8.03D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.43D-08 4.67D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.45D-09 1.39D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.45D-10 3.84D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.12D-12 4.72D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 7.17D-14 5.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.64D+00 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=1111111111111111 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 canonical form, NReq=4700557. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 7.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 6.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.78D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 63.41 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) (A) (A) (A) (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) (A) (A) (A) (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 -- -11.18142 -11.18091 -11.17056 -11.17025 -11.15923 Alpha occ. eigenvalues -- -11.15882 -1.09664 -1.00874 -0.97528 -0.84217 Alpha occ. eigenvalues -- -0.78640 -0.70157 -0.66789 -0.63584 -0.58631 Alpha occ. eigenvalues -- -0.56312 -0.55806 -0.51217 -0.50025 -0.47615 Alpha occ. eigenvalues -- -0.47192 -0.30530 -0.29475 Alpha virt. eigenvalues -- 0.14772 0.17389 0.25616 0.27306 0.30558 Alpha virt. eigenvalues -- 0.31950 0.32695 0.33667 0.35059 0.38785 Alpha virt. eigenvalues -- 0.39000 0.43021 0.43822 0.49105 0.53250 Alpha virt. eigenvalues -- 0.60072 0.65517 0.85344 0.90147 0.93070 Alpha virt. eigenvalues -- 0.97088 0.98990 1.01340 1.02559 1.07171 Alpha virt. eigenvalues -- 1.07742 1.08152 1.11527 1.13248 1.19142 Alpha virt. eigenvalues -- 1.21418 1.28466 1.30392 1.30664 1.31003 Alpha virt. eigenvalues -- 1.35217 1.35703 1.37828 1.40538 1.41777 Alpha virt. eigenvalues -- 1.45597 1.54073 1.57617 1.64072 1.66743 Alpha virt. eigenvalues -- 1.80014 1.91760 1.95077 2.21983 2.38132 Alpha virt. eigenvalues -- 2.80718 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.18142 -11.18091 -11.17056 -11.17025 -11.15923 1 1 C 1S 0.70089 0.69536 0.02068 0.01539 0.00267 2 2S 0.07423 0.07017 -0.00203 -0.00142 0.00146 3 2PX 0.00128 0.00066 -0.00001 -0.00022 -0.00019 4 2PY -0.00133 0.00010 0.00040 0.00042 0.00004 5 2PZ -0.00027 -0.00048 -0.00006 0.00009 0.00013 6 3S -0.06728 -0.05374 0.01265 0.00803 -0.02078 7 3PX -0.00025 0.00061 0.00433 0.00419 0.00624 8 3PY 0.01082 0.00240 -0.00545 -0.00314 0.00954 9 3PZ 0.00545 0.00454 -0.00240 -0.00157 0.00365 10 2 C 1S 0.00275 -0.00518 -0.00980 -0.01221 -0.69708 11 2S -0.00121 -0.00297 -0.00174 -0.00202 -0.07296 12 2PX -0.00016 -0.00071 -0.00059 -0.00080 -0.00120 13 2PY -0.00114 -0.00012 -0.00024 -0.00007 0.00118 14 2PZ -0.00053 -0.00100 -0.00021 -0.00005 -0.00069 15 3S 0.02150 0.01658 -0.00235 0.00009 0.08051 16 3PX 0.01113 0.00626 -0.00199 -0.00027 0.01252 17 3PY 0.00688 0.00441 0.00030 0.00014 -0.01773 18 3PZ 0.01021 0.00572 -0.00195 -0.00072 0.01078 19 3 C 1S -0.00278 -0.00515 0.00954 -0.01243 0.69942 20 2S 0.00119 -0.00298 0.00169 -0.00206 0.07319 21 2PX 0.00015 -0.00071 0.00058 -0.00081 0.00120 22 2PY -0.00114 0.00013 -0.00024 0.00007 0.00118 23 2PZ 0.00053 -0.00101 0.00021 -0.00005 0.00070 24 3S -0.02138 0.01673 0.00236 0.00005 -0.08064 25 3PX -0.01108 0.00634 0.00199 -0.00031 -0.01255 26 3PY 0.00686 -0.00447 0.00030 -0.00015 -0.01770 27 3PZ -0.01017 0.00579 0.00193 -0.00076 -0.01079 28 4 C 1S -0.69570 0.70056 -0.02038 0.01582 -0.00265 29 2S -0.07371 0.07072 0.00200 -0.00146 -0.00147 30 2PX -0.00127 0.00066 0.00000 -0.00022 0.00019 31 2PY -0.00133 -0.00009 0.00039 -0.00043 0.00004 32 2PZ 0.00026 -0.00048 0.00006 0.00009 -0.00013 33 3S 0.06688 -0.05424 -0.01248 0.00829 0.02083 34 3PX 0.00027 0.00061 -0.00424 0.00428 -0.00625 35 3PY 0.01080 -0.00248 -0.00539 0.00325 0.00957 36 3PZ -0.00541 0.00458 0.00236 -0.00161 -0.00367 37 5 H 1S 0.00010 -0.00012 -0.00046 -0.00057 0.00009 38 2S 0.00718 0.00985 -0.00024 0.00014 -0.00127 39 6 H 1S 0.00123 -0.00008 -0.00168 -0.00119 0.00141 40 2S 0.01129 0.00794 -0.00044 -0.00072 0.00018 41 7 H 1S -0.00023 -0.00077 -0.00015 0.00003 0.00092 42 2S 0.00147 0.00180 -0.00099 -0.00071 -0.00309 43 8 H 1S 0.00023 -0.00077 0.00015 0.00003 -0.00093 44 2S -0.00146 0.00181 0.00098 -0.00073 0.00311 45 9 H 1S -0.00010 -0.00012 0.00045 -0.00057 -0.00009 46 2S -0.00711 0.00990 0.00024 0.00013 0.00128 47 10 H 1S -0.00123 -0.00007 0.00166 -0.00122 -0.00142 48 2S -0.01123 0.00802 0.00042 -0.00073 -0.00018 49 11 C 1S 0.02193 -0.01677 -0.69085 0.70492 0.00964 50 2S 0.00689 -0.00465 -0.07321 0.06940 0.00005 51 2PX -0.00047 0.00017 0.00098 -0.00088 0.00098 52 2PY -0.00074 -0.00003 -0.00080 -0.00126 0.00008 53 2PZ 0.00013 -0.00015 -0.00049 0.00039 0.00068 54 3S -0.02013 0.01014 0.07450 -0.03904 0.00155 55 3PX 0.00930 -0.00352 -0.00469 0.00217 -0.00460 56 3PY 0.00019 -0.00334 0.01452 0.00603 0.00196 57 3PZ -0.00359 0.00177 0.00230 -0.00090 -0.00557 58 12 C 1S -0.02206 -0.01658 0.70523 0.69053 -0.00959 59 2S -0.00692 -0.00459 0.07462 0.06788 -0.00005 60 2PX 0.00047 0.00016 -0.00100 -0.00086 -0.00098 61 2PY -0.00074 0.00004 -0.00077 0.00128 0.00008 62 2PZ -0.00013 -0.00014 0.00049 0.00038 -0.00068 63 3S 0.02021 0.00999 -0.07529 -0.03750 -0.00155 64 3PX -0.00933 -0.00345 0.00474 0.00207 0.00459 65 3PY 0.00023 0.00334 0.01438 -0.00633 0.00195 66 3PZ 0.00361 0.00175 -0.00232 -0.00086 0.00556 67 13 H 1S 0.00181 -0.00108 -0.00101 -0.00064 -0.00145 68 2S 0.00075 -0.00089 -0.00798 0.01009 -0.00065 69 14 H 1S 0.00146 -0.00088 -0.00107 -0.00069 0.00062 70 2S 0.00164 -0.00209 -0.00827 0.01019 0.00362 71 15 H 1S -0.00147 -0.00087 0.00105 -0.00071 -0.00062 72 2S -0.00166 -0.00208 0.00848 0.01002 -0.00361 73 16 H 1S -0.00181 -0.00106 0.00099 -0.00066 0.00145 74 2S -0.00076 -0.00088 0.00819 0.00992 0.00065 6 7 8 9 10 O O O O O Eigenvalues -- -11.15882 -1.09664 -1.00874 -0.97528 -0.84217 1 1 C 1S 0.00518 -0.09178 0.01901 -0.13561 -0.11039 2 2S -0.00179 0.09903 -0.01571 0.13526 0.10676 3 2PX 0.00111 -0.03564 0.04059 -0.04387 0.01297 4 2PY 0.00095 -0.04371 0.01217 -0.01344 0.03639 5 2PZ 0.00074 -0.03222 0.01225 -0.03291 0.04370 6 3S 0.01470 0.19668 -0.04551 0.36047 0.36174 7 3PX -0.00620 0.00116 0.00254 -0.00083 0.00873 8 3PY -0.00584 -0.00350 0.00533 -0.00607 0.00289 9 3PZ -0.00454 -0.00500 0.00298 -0.01271 0.01241 10 2 C 1S 0.69889 -0.12593 0.06495 -0.08383 0.07963 11 2S 0.06760 0.13815 -0.06883 0.08736 -0.08097 12 2PX 0.00076 0.04203 -0.00132 0.04798 0.06508 13 2PY 0.00073 -0.03616 0.02697 0.08806 0.12197 14 2PZ 0.00006 0.03103 -0.00818 0.03982 0.07709 15 3S -0.03901 0.25196 -0.14469 0.21033 -0.24465 16 3PX -0.00441 0.01381 -0.00175 0.01475 0.01415 17 3PY -0.00538 -0.00738 0.00505 0.00019 0.03756 18 3PZ -0.00267 0.00606 -0.00176 0.00763 0.02531 19 3 C 1S 0.69655 -0.12593 0.06499 0.08382 0.07962 20 2S 0.06735 0.13815 -0.06886 -0.08735 -0.08097 21 2PX 0.00075 0.04206 -0.00137 -0.04789 0.06497 22 2PY -0.00073 0.03612 -0.02693 0.08812 -0.12205 23 2PZ 0.00005 0.03104 -0.00820 -0.03982 0.07708 24 3S -0.03873 0.25195 -0.14479 -0.21030 -0.24461 25 3PX -0.00436 0.01381 -0.00176 -0.01475 0.01412 26 3PY 0.00544 0.00737 -0.00505 0.00021 -0.03758 27 3PZ -0.00263 0.00606 -0.00177 -0.00764 0.02531 28 4 C 1S 0.00520 -0.09177 0.01907 0.13560 -0.11040 29 2S -0.00178 0.09902 -0.01577 -0.13526 0.10677 30 2PX 0.00111 -0.03560 0.04058 0.04384 0.01293 31 2PY -0.00096 0.04375 -0.01222 -0.01349 -0.03641 32 2PZ 0.00074 -0.03222 0.01227 0.03291 0.04368 33 3S 0.01463 0.19664 -0.04566 -0.36044 0.36173 34 3PX -0.00618 0.00116 0.00253 0.00082 0.00872 35 3PY 0.00582 0.00350 -0.00533 -0.00607 -0.00291 36 3PZ -0.00453 -0.00500 0.00297 0.01270 0.01240 37 5 H 1S -0.00047 0.03521 -0.00412 0.07475 0.09058 38 2S 0.00171 -0.00536 0.00245 0.01560 0.03885 39 6 H 1S -0.00080 0.04370 -0.00036 0.06448 0.09312 40 2S 0.00030 0.00395 0.00438 0.00312 0.04148 41 7 H 1S -0.00133 0.04736 -0.03069 0.04546 -0.06877 42 2S 0.00808 -0.00019 -0.00354 0.01453 -0.03191 43 8 H 1S -0.00133 0.04736 -0.03071 -0.04545 -0.06877 44 2S 0.00807 -0.00019 -0.00355 -0.01453 -0.03190 45 9 H 1S -0.00047 0.03520 -0.00415 -0.07475 0.09058 46 2S 0.00171 -0.00536 0.00245 -0.01560 0.03885 47 10 H 1S -0.00080 0.04370 -0.00039 -0.06448 0.09312 48 2S 0.00030 0.00396 0.00439 -0.00313 0.04148 49 11 C 1S 0.01207 -0.05470 -0.15169 0.02335 0.02781 50 2S 0.00031 0.06176 0.15532 -0.03002 -0.02493 51 2PX 0.00104 -0.01313 0.01700 0.01326 -0.02278 52 2PY -0.00032 0.02779 0.09230 0.02394 -0.03921 53 2PZ 0.00040 0.00221 -0.00303 -0.00324 0.02083 54 3S -0.00081 0.11692 0.36828 -0.05335 -0.08592 55 3PX -0.00225 0.00122 -0.00306 -0.01324 -0.00987 56 3PY 0.00091 0.00348 0.01020 0.00364 -0.00683 57 3PZ -0.00153 0.00379 0.00277 -0.00353 0.00846 58 12 C 1S 0.01211 -0.05470 -0.15170 -0.02327 0.02780 59 2S 0.00031 0.06176 0.15533 0.02994 -0.02492 60 2PX 0.00104 -0.01315 0.01694 -0.01326 -0.02275 61 2PY 0.00032 -0.02777 -0.09231 0.02401 0.03924 62 2PZ 0.00041 0.00222 -0.00300 0.00325 0.02083 63 3S -0.00080 0.11695 0.36834 0.05316 -0.08589 64 3PX -0.00227 0.00123 -0.00306 0.01324 -0.00987 65 3PY -0.00092 -0.00348 -0.01020 0.00364 0.00684 66 3PZ -0.00155 0.00379 0.00279 0.00353 0.00845 67 13 H 1S -0.00068 0.02717 0.06828 -0.02320 -0.01434 68 2S 0.00034 0.00124 0.00412 -0.00820 -0.00206 69 14 H 1S 0.00003 0.02448 0.07177 -0.02006 -0.00426 70 2S 0.00226 -0.00238 0.00672 -0.00399 0.00798 71 15 H 1S 0.00003 0.02448 0.07178 0.02002 -0.00424 72 2S 0.00228 -0.00238 0.00672 0.00399 0.00799 73 16 H 1S -0.00069 0.02718 0.06829 0.02316 -0.01434 74 2S 0.00034 0.00124 0.00413 0.00819 -0.00207 11 12 13 14 15 O O O O O Eigenvalues -- -0.78640 -0.70157 -0.66789 -0.63584 -0.58631 1 1 C 1S 0.00941 -0.06482 -0.01309 0.00359 0.00255 2 2S -0.00554 0.05572 0.01055 -0.00704 -0.01031 3 2PX 0.07022 0.07644 -0.00418 0.06107 0.12709 4 2PY 0.01479 0.06522 0.16950 0.05029 0.04191 5 2PZ 0.02783 0.13157 -0.07581 0.10099 0.17070 6 3S -0.02727 0.26461 0.05652 -0.00027 0.02126 7 3PX 0.03027 0.04750 -0.00869 0.03834 0.08157 8 3PY 0.01471 0.02546 0.11453 0.02781 0.01280 9 3PZ 0.01216 0.07295 -0.05895 0.07318 0.11718 10 2 C 1S 0.04678 0.08541 -0.00006 -0.00531 0.00724 11 2S -0.04758 -0.08547 -0.00466 0.00199 -0.00874 12 2PX 0.00073 0.01974 -0.07645 -0.10921 -0.10342 13 2PY -0.05103 -0.08857 0.15287 -0.04863 -0.16809 14 2PZ -0.00741 0.04622 -0.11743 -0.07803 -0.09358 15 3S -0.13932 -0.31375 0.01738 0.03477 -0.01553 16 3PX 0.00403 0.00220 -0.05570 -0.06962 -0.06395 17 3PY -0.02010 -0.04524 0.09006 -0.01727 -0.09604 18 3PZ -0.00117 0.02865 -0.08274 -0.04632 -0.06134 19 3 C 1S -0.04678 -0.08542 -0.00008 -0.00529 0.00723 20 2S 0.04758 0.08547 -0.00464 0.00197 -0.00873 21 2PX -0.00078 -0.01982 -0.07659 -0.10914 -0.10328 22 2PY -0.05103 -0.08851 -0.15280 0.04876 0.16819 23 2PZ 0.00738 -0.04622 -0.11748 -0.07799 -0.09359 24 3S 0.13933 0.31376 0.01744 0.03470 -0.01550 25 3PX -0.00405 -0.00224 -0.05578 -0.06959 -0.06387 26 3PY -0.02010 -0.04521 -0.09000 0.01736 0.09611 27 3PZ 0.00116 -0.02864 -0.08277 -0.04630 -0.06136 28 4 C 1S -0.00940 0.06483 -0.01307 0.00356 0.00256 29 2S 0.00554 -0.05573 0.01053 -0.00702 -0.01033 30 2PX -0.07019 -0.07637 -0.00433 0.06100 0.12705 31 2PY 0.01486 0.06535 -0.16946 -0.05036 -0.04208 32 2PZ -0.02786 -0.13153 -0.07588 0.10102 0.17070 33 3S 0.02723 -0.26463 0.05645 -0.00018 0.02122 34 3PX -0.03025 -0.04747 -0.00879 0.03830 0.08155 35 3PY 0.01474 0.02554 -0.11449 -0.02784 -0.01291 36 3PZ -0.01216 -0.07293 -0.05900 0.07320 0.11717 37 5 H 1S 0.00562 0.08279 0.11648 0.02260 0.01868 38 2S 0.00580 0.05133 0.08683 0.02171 0.02404 39 6 H 1S 0.01668 0.11185 -0.07094 0.06028 0.11248 40 2S 0.01471 0.06569 -0.05373 0.05286 0.10335 41 7 H 1S -0.04426 -0.11905 0.11362 0.05887 0.01945 42 2S -0.02097 -0.07447 0.08373 0.04457 0.01820 43 8 H 1S 0.04426 0.11904 0.11365 0.05883 0.01948 44 2S 0.02098 0.07446 0.08375 0.04454 0.01823 45 9 H 1S -0.00563 -0.08282 0.11646 0.02260 0.01868 46 2S -0.00580 -0.05135 0.08682 0.02171 0.02404 47 10 H 1S -0.01670 -0.11183 -0.07097 0.06032 0.11246 48 2S -0.01473 -0.06568 -0.05375 0.05289 0.10334 49 11 C 1S 0.12153 -0.04032 -0.00329 0.00148 0.00539 50 2S -0.11172 0.03515 0.00200 -0.00317 -0.00843 51 2PX -0.02533 0.01445 0.00546 0.09036 -0.05994 52 2PY 0.12034 -0.03909 -0.04830 -0.02460 -0.08187 53 2PZ 0.00514 -0.02338 -0.05109 0.20180 -0.13583 54 3S -0.43447 0.15512 0.01410 -0.00409 -0.00674 55 3PX 0.00155 0.00174 0.00348 0.06352 -0.04769 56 3PY 0.04827 -0.02780 -0.02836 -0.01240 -0.05250 57 3PZ -0.00476 -0.01066 -0.03824 0.14651 -0.10058 58 12 C 1S -0.12153 0.04032 -0.00327 0.00147 0.00539 59 2S 0.11171 -0.03515 0.00198 -0.00316 -0.00842 60 2PX 0.02543 -0.01446 0.00549 0.09041 -0.05989 61 2PY 0.12032 -0.03909 0.04826 0.02463 0.08186 62 2PZ -0.00520 0.02348 -0.05108 0.20177 -0.13583 63 3S 0.43447 -0.15514 0.01403 -0.00405 -0.00673 64 3PX -0.00151 -0.00174 0.00349 0.06356 -0.04766 65 3PY 0.04827 -0.02781 0.02833 0.01243 0.05250 66 3PZ 0.00474 0.01073 -0.03824 0.14651 -0.10057 67 13 H 1S -0.11604 0.05334 0.04501 -0.10785 0.09986 68 2S -0.05673 0.02896 0.03461 -0.07895 0.08871 69 14 H 1S -0.12307 0.03242 -0.00274 0.12493 -0.05664 70 2S -0.06189 0.01287 0.00007 0.10169 -0.04410 71 15 H 1S 0.12306 -0.03239 -0.00274 0.12494 -0.05662 72 2S 0.06189 -0.01285 0.00008 0.10169 -0.04409 73 16 H 1S 0.11603 -0.05340 0.04498 -0.10784 0.09985 74 2S 0.05672 -0.02899 0.03459 -0.07895 0.08870 16 17 18 19 20 O O O O O Eigenvalues -- -0.56312 -0.55806 -0.51217 -0.50025 -0.47615 1 1 C 1S -0.00737 0.01326 0.01901 -0.00013 -0.00206 2 2S 0.00583 -0.01499 -0.02233 0.00380 0.00688 3 2PX 0.00829 0.05033 0.07321 -0.10097 -0.10126 4 2PY 0.02062 0.25657 0.01555 -0.13022 0.11573 5 2PZ 0.05885 -0.06283 0.15167 0.08507 0.04483 6 3S 0.04206 -0.02247 -0.04529 -0.00726 -0.00819 7 3PX -0.00405 0.01935 0.05023 -0.09039 -0.10836 8 3PY 0.00162 0.20724 -0.01606 -0.13148 0.13090 9 3PZ 0.04534 -0.07379 0.13756 0.08996 0.04399 10 2 C 1S 0.00805 0.01994 -0.01575 0.00488 -0.01686 11 2S -0.00924 -0.02103 0.01349 -0.00818 0.01897 12 2PX -0.05937 -0.07646 -0.13556 -0.08454 -0.08705 13 2PY 0.04665 -0.00043 0.00688 0.22538 -0.11718 14 2PZ -0.04619 -0.10287 -0.12424 0.04444 0.15154 15 3S -0.01990 -0.06622 0.05984 0.00286 0.04796 16 3PX -0.05056 -0.06398 -0.12487 -0.09903 -0.07948 17 3PY 0.03493 0.00280 0.06017 0.17307 -0.09431 18 3PZ -0.03790 -0.07864 -0.13182 0.02158 0.15818 19 3 C 1S 0.00810 -0.01992 0.01573 0.00488 -0.01687 20 2S -0.00930 0.02101 -0.01347 -0.00819 0.01898 21 2PX -0.05956 0.07627 0.13551 -0.08480 -0.08750 22 2PY -0.04658 -0.00067 0.00679 -0.22531 0.11730 23 2PZ -0.04641 0.10282 0.12436 0.04434 0.15099 24 3S -0.02006 0.06618 -0.05979 0.00283 0.04787 25 3PX -0.05071 0.06382 0.12487 -0.09923 -0.08000 26 3PY -0.03487 0.00261 0.06008 -0.17300 0.09414 27 3PZ -0.03806 0.07860 0.13194 0.02149 0.15749 28 4 C 1S -0.00735 -0.01328 -0.01900 -0.00012 -0.00202 29 2S 0.00580 0.01501 0.02234 0.00379 0.00680 30 2PX 0.00837 -0.05014 -0.07323 -0.10083 -0.10091 31 2PY -0.02122 0.25657 0.01562 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0.00000 0.00001 0.00000 64 3PX 0.00004 0.00092 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00001 0.00000 0.00000 0.00001 66 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 67 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00001 0.00001 0.00007 -0.00010 69 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 -0.00001 -0.00002 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00001 0.00007 0.00000 0.00001 0.00000 46 47 48 49 50 46 2S 0.11650 47 10 H 1S -0.00413 0.17762 48 2S -0.01337 0.08749 0.11732 49 11 C 1S 0.00001 0.00000 0.00001 2.03934 50 2S -0.00004 0.00000 -0.00015 0.02130 0.10903 51 2PX -0.00027 0.00000 -0.00065 0.00000 0.00000 52 2PY -0.00026 0.00000 -0.00002 0.00000 0.00000 53 2PZ -0.00005 -0.00001 -0.00091 0.00000 0.00000 54 3S -0.00177 -0.00092 -0.00442 -0.07488 0.17611 55 3PX -0.00258 -0.00127 -0.00589 0.00000 0.00000 56 3PY -0.00135 -0.00018 -0.00051 0.00000 0.00000 57 3PZ -0.00047 -0.00152 -0.00724 0.00000 0.00000 58 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 59 2S 0.00000 0.00000 -0.00002 -0.00016 0.00271 60 2PX 0.00000 0.00000 -0.00020 0.00000 0.00000 61 2PY 0.00001 0.00000 0.00001 -0.00109 0.01346 62 2PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 63 3S 0.00013 -0.00009 -0.00125 0.00187 0.00810 64 3PX 0.00016 -0.00030 -0.00289 0.00000 0.00000 65 3PY 0.00030 0.00005 0.00051 0.00093 0.01458 66 3PZ 0.00003 -0.00010 -0.00087 0.00000 0.00000 67 13 H 1S -0.00004 0.00000 0.00004 -0.00102 0.01027 68 2S -0.00014 0.00005 0.00079 0.00070 0.00664 69 14 H 1S -0.00006 0.00000 -0.00040 -0.00100 0.00987 70 2S -0.00006 -0.00026 -0.00121 0.00086 0.00580 71 15 H 1S 0.00000 0.00000 0.00001 0.00000 -0.00002 72 2S -0.00001 0.00001 0.00023 0.00019 -0.00134 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 74 2S -0.00002 0.00000 0.00001 0.00019 -0.00131 51 52 53 54 55 51 2PX 0.21689 52 2PY 0.00000 0.30858 53 2PZ 0.00000 0.00000 0.27276 54 3S 0.00000 0.00000 0.00000 0.79637 55 3PX 0.12852 0.00000 0.00000 0.00000 0.28722 56 3PY 0.00000 0.10017 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.13449 0.00000 0.00000 58 12 C 1S 0.00000 -0.00109 0.00000 0.00187 0.00000 59 2S 0.00000 0.01346 0.00000 0.00809 0.00000 60 2PX 0.00679 0.00000 0.00000 0.00000 0.02384 61 2PY 0.00000 0.05963 0.00000 0.03782 0.00000 62 2PZ 0.00000 0.00000 0.00176 0.00000 0.00000 63 3S 0.00000 0.03783 0.00000 -0.04831 -0.00001 64 3PX 0.02384 0.00000 0.00000 0.00001 0.07544 65 3PY 0.00000 0.03316 0.00000 0.02007 0.00001 66 3PZ 0.00000 0.00000 -0.00163 0.00000 0.00000 67 13 H 1S 0.00118 0.01417 0.04208 0.06236 0.00215 68 2S 0.00058 0.01072 0.02984 0.04148 0.00103 69 14 H 1S 0.01422 0.01404 0.02886 0.06113 0.02121 70 2S 0.01126 0.01092 0.02032 0.03899 0.02689 71 15 H 1S 0.00000 -0.00010 -0.00002 -0.00291 -0.00035 72 2S 0.00007 -0.00381 -0.00060 -0.01283 -0.00042 73 16 H 1S 0.00000 -0.00010 -0.00002 -0.00254 -0.00008 74 2S -0.00007 -0.00364 -0.00054 -0.01132 -0.00046 56 57 58 59 60 56 3PY 0.12915 57 3PZ 0.00000 0.24970 58 12 C 1S 0.00093 0.00000 2.03934 59 2S 0.01458 0.00000 0.02130 0.10903 60 2PX 0.00000 0.00000 0.00000 0.00000 0.21692 61 2PY 0.03316 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 -0.00163 0.00000 0.00000 0.00000 63 3S 0.02009 0.00000 -0.07489 0.17611 0.00000 64 3PX -0.00001 0.00000 0.00000 0.00000 0.12850 65 3PY 0.01961 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 -0.02072 0.00000 0.00000 0.00000 67 13 H 1S 0.01757 0.06641 0.00000 -0.00002 0.00000 68 2S 0.01757 0.07090 0.00019 -0.00131 -0.00007 69 14 H 1S 0.01593 0.04715 0.00000 -0.00002 0.00000 70 2S 0.01634 0.04664 0.00019 -0.00134 0.00007 71 15 H 1S -0.00434 -0.00190 -0.00100 0.00987 0.01425 72 2S -0.01281 -0.00592 0.00086 0.00580 0.01128 73 16 H 1S -0.00421 -0.00227 -0.00102 0.01027 0.00118 74 2S -0.01205 -0.00612 0.00070 0.00664 0.00058 61 62 63 64 65 61 2PY 0.30856 62 2PZ 0.00000 0.27275 63 3S 0.00000 0.00000 0.79649 64 3PX 0.00000 0.00000 0.00000 0.28713 65 3PY 0.10018 0.00000 0.00000 0.00000 0.12920 66 3PZ 0.00000 0.13449 0.00000 0.00000 0.00000 67 13 H 1S -0.00010 -0.00002 -0.00254 -0.00008 -0.00421 68 2S -0.00364 -0.00053 -0.01132 -0.00047 -0.01205 69 14 H 1S -0.00010 -0.00002 -0.00291 -0.00035 -0.00434 70 2S -0.00381 -0.00060 -0.01283 -0.00042 -0.01280 71 15 H 1S 0.01404 0.02883 0.06113 0.02126 0.01592 72 2S 0.01091 0.02030 0.03899 0.02695 0.01633 73 16 H 1S 0.01416 0.04210 0.06236 0.00214 0.01755 74 2S 0.01071 0.02986 0.04147 0.00102 0.01755 66 67 68 69 70 66 3PZ 0.24971 67 13 H 1S -0.00226 0.17782 68 2S -0.00611 0.08710 0.11455 69 14 H 1S -0.00190 -0.00014 -0.00418 0.17769 70 2S -0.00593 -0.00444 -0.01296 0.08993 0.12275 71 15 H 1S 0.04711 0.00000 0.00010 0.00000 -0.00038 72 2S 0.04660 0.00010 0.00164 -0.00038 -0.00157 73 16 H 1S 0.06643 0.00000 -0.00041 0.00000 0.00010 74 2S 0.07093 -0.00041 -0.00180 0.00010 0.00164 71 72 73 74 71 15 H 1S 0.17769 72 2S 0.08993 0.12275 73 16 H 1S -0.00014 -0.00444 0.17782 74 2S -0.00418 -0.01296 0.08710 0.11456 Gross orbital populations: 1 1 1 C 1S 1.98888 2 2S 0.37427 3 2PX 0.44547 4 2PY 0.55452 5 2PZ 0.53550 6 3S 1.04977 7 3PX 0.47421 8 3PY 0.49681 9 3PZ 0.50770 10 2 C 1S 1.98798 11 2S 0.39003 12 2PX 0.48994 13 2PY 0.60292 14 2PZ 0.51362 15 3S 0.89866 16 3PX 0.50842 17 3PY 0.30805 18 3PZ 0.53602 19 3 C 1S 1.98798 20 2S 0.39003 21 2PX 0.48991 22 2PY 0.60295 23 2PZ 0.51362 24 3S 0.89866 25 3PX 0.50862 26 3PY 0.30786 27 3PZ 0.53602 28 4 C 1S 1.98888 29 2S 0.37428 30 2PX 0.44534 31 2PY 0.55462 32 2PZ 0.53553 33 3S 1.04972 34 3PX 0.47436 35 3PY 0.49666 36 3PZ 0.50773 37 5 H 1S 0.46581 38 2S 0.32134 39 6 H 1S 0.46137 40 2S 0.31058 41 7 H 1S 0.46379 42 2S 0.31966 43 8 H 1S 0.46379 44 2S 0.31966 45 9 H 1S 0.46581 46 2S 0.32134 47 10 H 1S 0.46137 48 2S 0.31059 49 11 C 1S 1.98844 50 2S 0.37199 51 2PX 0.42162 52 2PY 0.59327 53 2PZ 0.52975 54 3S 1.03782 55 3PX 0.57514 56 3PY 0.34038 57 3PZ 0.57590 58 12 C 1S 1.98844 59 2S 0.37198 60 2PX 0.42168 61 2PY 0.59323 62 2PZ 0.52972 63 3S 1.03788 64 3PX 0.57507 65 3PY 0.34042 66 3PZ 0.57589 67 13 H 1S 0.46196 68 2S 0.31304 69 14 H 1S 0.46173 70 2S 0.32365 71 15 H 1S 0.46172 72 2S 0.32363 73 16 H 1S 0.46196 74 2S 0.31304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342320 0.427806 -0.102744 -0.032364 0.387175 0.397340 2 C 0.427806 5.251900 0.461063 -0.102740 -0.044530 -0.051002 3 C -0.102744 0.461063 5.251859 0.427823 0.003135 0.000975 4 C -0.032364 -0.102740 0.427823 5.342253 0.000218 -0.000363 5 H 0.387175 -0.044530 0.003135 0.000218 0.473871 -0.022122 6 H 0.397340 -0.051002 0.000975 -0.000363 -0.022122 0.469939 7 H -0.036751 0.402940 -0.036718 0.002193 -0.002281 0.001569 8 H 0.002193 -0.036721 0.402937 -0.036751 -0.000038 0.000034 9 H 0.000218 0.003135 -0.044532 0.387178 -0.000001 -0.000039 10 H -0.000363 0.000974 -0.051005 0.397339 -0.000039 0.005309 11 C -0.020788 -0.030058 -0.044256 0.093363 0.000649 -0.005245 12 C 0.093368 -0.044295 -0.030059 -0.020765 -0.008433 -0.023705 13 H 0.001230 0.001284 -0.005321 -0.017026 -0.000018 0.000014 14 H 0.001460 0.000201 0.001000 -0.015928 -0.000014 0.000248 15 H -0.015945 0.001000 0.000201 0.001459 -0.000141 -0.001874 16 H -0.017031 -0.005322 0.001286 0.001229 -0.000283 0.000875 7 8 9 10 11 12 1 C -0.036751 0.002193 0.000218 -0.000363 -0.020788 0.093368 2 C 0.402940 -0.036721 0.003135 0.000974 -0.030058 -0.044295 3 C -0.036718 0.402937 -0.044532 -0.051005 -0.044256 -0.030059 4 C 0.002193 -0.036751 0.387178 0.397339 0.093363 -0.020765 5 H -0.002281 -0.000038 -0.000001 -0.000039 0.000649 -0.008433 6 H 0.001569 0.000034 -0.000039 0.005309 -0.005245 -0.023705 7 H 0.452985 -0.001603 -0.000038 0.000034 0.000009 0.001040 8 H -0.001603 0.452991 -0.002281 0.001569 0.001040 0.000009 9 H -0.000038 -0.002281 0.473864 -0.022121 -0.008428 0.000649 10 H 0.000034 0.001569 -0.022121 0.469917 -0.023684 -0.005238 11 C 0.000009 0.001040 -0.008428 -0.023684 5.380449 0.398831 12 C 0.001040 0.000009 0.000649 -0.005238 0.398831 5.380512 13 H 0.000010 0.000073 -0.000283 0.000873 0.394636 -0.044546 14 H 0.000001 -0.000011 -0.000140 -0.001873 0.389441 -0.047108 15 H -0.000011 0.000001 -0.000014 0.000247 -0.047102 0.389439 16 H 0.000073 0.000010 -0.000018 0.000014 -0.044547 0.394629 13 14 15 16 1 C 0.001230 0.001460 -0.015945 -0.017031 2 C 0.001284 0.000201 0.001000 -0.005322 3 C -0.005321 0.001000 0.000201 0.001286 4 C -0.017026 -0.015928 0.001459 0.001229 5 H -0.000018 -0.000014 -0.000141 -0.000283 6 H 0.000014 0.000248 -0.001874 0.000875 7 H 0.000010 0.000001 -0.000011 0.000073 8 H 0.000073 -0.000011 0.000001 0.000010 9 H -0.000283 -0.000140 -0.000014 -0.000018 10 H 0.000873 -0.001873 0.000247 0.000014 11 C 0.394636 0.389441 -0.047102 -0.044547 12 C -0.044546 -0.047108 0.389439 0.394629 13 H 0.466575 -0.021720 0.001842 -0.002625 14 H -0.021720 0.480303 -0.002324 0.001843 15 H 0.001842 -0.002324 0.480294 -0.021719 16 H -0.002625 0.001843 -0.021719 0.466590 Mulliken charges: 1 1 C -0.427124 2 C -0.235636 3 C -0.235645 4 C -0.427119 5 H 0.212851 6 H 0.228049 7 H 0.216549 8 H 0.216548 9 H 0.212852 10 H 0.228046 11 C -0.434310 12 C -0.434328 13 H 0.225003 14 H 0.214622 15 H 0.214647 16 H 0.224996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013776 2 C -0.019087 3 C -0.019098 4 C 0.013779 11 C 0.005314 12 C 0.005316 APT charges: 1 1 C 0.095415 2 C -0.105333 3 C -0.105249 4 C 0.095337 5 H 0.007979 6 H 0.003998 7 H 0.023245 8 H 0.023236 9 H 0.007976 10 H 0.004035 11 C -0.044057 12 C -0.043998 13 H 0.001434 14 H 0.017280 15 H 0.017311 16 H 0.001391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.107392 2 C -0.082089 3 C -0.082013 4 C 0.107349 11 C -0.025343 12 C -0.025297 Electronic spatial extent (au): = 584.0752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5945 Y= -0.0001 Z= 0.1055 Tot= 0.6038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9824 YY= -36.0139 ZZ= -37.8032 XY= 0.0029 XZ= 3.3490 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0492 YY= 2.9193 ZZ= 1.1299 XY= 0.0029 XZ= 3.3490 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2289 YYY= -0.0016 ZZZ= 0.8013 XYY= 1.5555 XXY= 0.0035 XXZ= -2.0400 XZZ= 1.0075 YZZ= -0.0013 YYZ= -1.5398 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.4962 YYYY= -306.9811 ZZZZ= -104.1985 XXXY= 0.0158 XXXZ= 21.4198 YYYX= 0.0112 YYYZ= -0.0028 ZZZX= 4.7949 ZZZY= -0.0042 XXYY= -116.6449 XXZZ= -77.7160 YYZZ= -71.7071 XXYZ= -0.0031 YYXZ= 6.3463 ZZXY= 0.0001 N-N= 2.286228331465D+02 E-N=-9.951981459635D+02 KE= 2.307648946004D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.181424 15.882302 2 O -11.180906 15.877736 3 O -11.170562 15.877431 4 O -11.170247 15.877845 5 O -11.159233 15.874775 6 O -11.158819 15.874016 7 O -1.096641 1.410651 8 O -1.008744 1.503691 9 O -0.975281 1.478284 10 O -0.842171 1.357657 11 O -0.786399 1.256890 12 O -0.701570 1.260622 13 O -0.667888 0.897280 14 O -0.635837 0.934501 15 O -0.586307 1.191109 16 O -0.563125 1.206936 17 O -0.558057 1.092299 18 O -0.512173 1.097553 19 O -0.500252 1.122647 20 O -0.476151 0.987245 21 O -0.471915 1.121788 22 O -0.305303 1.069565 23 O -0.294746 1.129626 24 V 0.147716 1.281061 25 V 0.173888 1.281872 26 V 0.256163 0.951504 27 V 0.273063 0.874613 28 V 0.305578 0.852933 29 V 0.319500 1.152841 30 V 0.326950 1.024146 31 V 0.336667 1.371629 32 V 0.350587 1.125460 33 V 0.387853 1.249038 34 V 0.389997 0.999548 35 V 0.430208 1.048924 36 V 0.438219 1.140609 37 V 0.491050 1.472758 38 V 0.532496 1.382902 39 V 0.600719 1.731582 40 V 0.655172 1.467499 41 V 0.853440 1.955504 42 V 0.901468 1.993151 43 V 0.930698 2.105622 44 V 0.970881 2.338385 45 V 0.989899 2.528070 46 V 1.013402 2.228714 47 V 1.025589 2.773325 48 V 1.071712 2.627365 49 V 1.077420 2.347848 50 V 1.081519 2.666593 51 V 1.115269 2.784763 52 V 1.132480 2.605265 53 V 1.191416 2.953237 54 V 1.214179 2.994772 55 V 1.284663 3.117437 56 V 1.303916 3.298740 57 V 1.306641 3.310557 58 V 1.310032 3.499408 59 V 1.352167 3.028088 60 V 1.357031 3.090919 61 V 1.378282 3.130574 62 V 1.405377 3.293905 63 V 1.417770 2.957758 64 V 1.455969 3.082978 65 V 1.540732 2.593598 66 V 1.576175 2.741014 67 V 1.640720 2.607639 68 V 1.667432 3.090861 69 V 1.800141 2.903557 70 V 1.917599 3.317659 71 V 1.950769 3.320804 72 V 2.219835 3.265811 73 V 2.381318 3.490052 74 V 2.807181 3.791021 Total kinetic energy from orbitals= 2.307648946004D+02 Exact polarizability: 67.394 0.004 75.356 6.449 -0.003 47.486 Approx polarizability: 64.783 0.003 74.093 7.481 -0.004 44.384 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -885.3133 0.0004 0.0006 0.0007 70.0487 103.5532 Low frequencies --- 151.2275 269.9229 325.8328 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.7028060 1.7811109 1.2047970 Diagonal vibrational hyperpolarizability: 27.6207393 -0.0048528 5.1377107 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 -- -885.3013 269.2487 324.8225 Red. masses -- 7.3654 2.4090 4.1019 Frc consts -- 3.4012 0.1029 0.2550 IR Inten -- 9.4763 1.1576 0.0813 Raman Activ -- 93.1727 0.4529 7.6108 Depolar (P) -- 0.5996 0.7500 0.7500 Depolar (U) -- 0.7497 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.09 -0.08 0.11 -0.08 0.04 0.21 -0.12 -0.13 2 6 -0.04 -0.11 -0.06 0.03 0.01 0.04 0.08 -0.06 -0.06 3 6 -0.04 0.11 -0.06 -0.03 0.01 -0.04 -0.08 -0.06 0.06 4 6 0.34 0.09 -0.08 -0.11 -0.08 -0.04 -0.21 -0.12 0.13 5 1 0.11 -0.05 -0.02 0.11 -0.07 0.11 0.23 -0.12 -0.14 6 1 -0.20 0.08 0.16 0.14 -0.13 0.02 0.07 -0.07 -0.06 7 1 -0.16 -0.01 0.11 0.04 0.08 0.08 0.14 -0.06 -0.10 8 1 -0.16 0.01 0.11 -0.04 0.08 -0.08 -0.14 -0.06 0.10 9 1 0.11 0.05 -0.02 -0.11 -0.07 -0.11 -0.23 -0.12 0.14 10 1 -0.20 -0.08 0.16 -0.14 -0.13 -0.02 -0.07 -0.07 0.06 11 6 -0.32 -0.16 0.13 0.10 0.06 0.16 0.01 0.18 -0.14 12 6 -0.32 0.16 0.13 -0.10 0.06 -0.16 -0.01 0.18 0.14 13 1 0.16 0.01 -0.05 0.22 -0.16 0.27 -0.17 0.32 -0.19 14 1 0.21 0.03 -0.10 0.05 0.28 0.35 -0.01 0.01 -0.25 15 1 0.21 -0.03 -0.10 -0.05 0.28 -0.35 0.01 0.01 0.25 16 1 0.16 -0.01 -0.05 -0.22 -0.16 -0.27 0.17 0.32 0.19 4 5 6 A A A Frequencies -- 377.5601 470.9899 541.4372 Red. masses -- 3.0711 3.0395 3.6889 Frc consts -- 0.2579 0.3973 0.6372 IR Inten -- 1.2163 0.2982 1.6803 Raman Activ -- 8.9814 8.4168 7.8867 Depolar (P) -- 0.6206 0.6835 0.7500 Depolar (U) -- 0.7659 0.8120 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.17 -0.01 0.25 -0.03 -0.01 0.02 0.00 2 6 0.17 0.00 -0.10 0.12 0.00 0.05 0.01 0.07 -0.06 3 6 0.17 0.00 -0.10 0.12 0.00 0.05 -0.01 0.07 0.06 4 6 -0.04 0.06 0.17 -0.01 -0.25 -0.03 0.01 0.02 0.00 5 1 -0.03 -0.05 0.30 -0.05 0.23 -0.29 0.16 0.00 -0.07 6 1 -0.10 -0.18 0.14 0.00 0.46 0.05 -0.24 0.06 0.08 7 1 0.35 0.04 -0.20 0.16 -0.12 -0.06 0.10 0.05 -0.15 8 1 0.35 -0.04 -0.20 0.16 0.12 -0.06 -0.10 0.05 0.15 9 1 -0.03 0.05 0.30 -0.05 -0.23 -0.29 -0.16 0.00 0.07 10 1 -0.10 0.18 0.14 0.00 -0.46 0.05 0.24 0.06 -0.08 11 6 -0.12 0.00 -0.08 -0.10 0.00 0.01 0.30 -0.09 -0.11 12 6 -0.12 0.00 -0.08 -0.10 0.00 0.01 -0.30 -0.09 0.11 13 1 -0.24 0.00 -0.05 -0.10 0.01 0.00 0.34 -0.08 -0.13 14 1 -0.04 0.00 -0.14 -0.06 0.01 -0.02 0.32 -0.03 -0.08 15 1 -0.04 0.00 -0.14 -0.06 -0.01 -0.02 -0.32 -0.03 0.08 16 1 -0.24 0.00 -0.05 -0.10 -0.01 0.00 -0.34 -0.08 0.13 7 8 9 A A A Frequencies -- 614.2618 737.1924 898.6231 Red. masses -- 2.8275 2.4203 1.2749 Frc consts -- 0.6286 0.7750 0.6066 IR Inten -- 4.7874 1.9114 4.5820 Raman Activ -- 3.8854 1.6366 44.5379 Depolar (P) -- 0.7500 0.7500 0.2233 Depolar (U) -- 0.8571 0.8571 0.3650 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.08 0.02 0.09 0.08 0.02 -0.05 -0.03 2 6 -0.17 -0.01 0.18 0.15 -0.13 0.10 0.01 0.02 0.05 3 6 0.17 -0.01 -0.18 -0.15 -0.13 -0.10 0.01 -0.02 0.05 4 6 -0.09 0.03 0.08 -0.02 0.09 -0.08 0.02 0.05 -0.03 5 1 -0.01 0.03 -0.19 -0.11 0.06 -0.29 0.25 -0.09 -0.13 6 1 0.25 0.18 -0.07 0.08 0.45 0.20 0.14 -0.06 -0.08 7 1 -0.37 0.02 0.36 0.27 -0.04 0.06 0.22 0.00 -0.13 8 1 0.37 0.02 -0.36 -0.27 -0.04 -0.06 0.22 0.00 -0.13 9 1 0.01 0.03 0.19 0.11 0.06 0.29 0.25 0.09 -0.13 10 1 -0.25 0.18 0.07 -0.08 0.45 -0.20 0.14 0.06 -0.08 11 6 0.06 -0.03 -0.05 0.02 0.00 -0.01 -0.05 0.05 -0.02 12 6 -0.06 -0.03 0.05 -0.02 0.00 0.01 -0.05 -0.05 -0.02 13 1 -0.01 -0.01 -0.04 0.06 0.00 -0.02 0.12 -0.08 0.03 14 1 0.03 -0.07 -0.05 0.00 0.01 0.01 -0.44 0.09 0.28 15 1 -0.03 -0.07 0.05 0.00 0.01 -0.01 -0.44 -0.09 0.28 16 1 0.01 -0.01 0.04 -0.06 0.00 0.02 0.12 0.08 0.03 10 11 12 A A A Frequencies -- 927.0516 975.9879 1018.7935 Red. masses -- 1.1361 1.2995 1.2825 Frc consts -- 0.5753 0.7293 0.7843 IR Inten -- 35.7216 4.5670 2.9488 Raman Activ -- 2.8959 55.1880 3.2982 Depolar (P) -- 0.7297 0.3305 0.7500 Depolar (U) -- 0.8437 0.4967 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 0.00 0.05 -0.01 -0.04 0.03 2 6 0.05 0.00 -0.03 -0.05 -0.04 0.02 -0.08 0.02 0.03 3 6 0.05 0.00 -0.03 -0.05 0.04 0.02 0.08 0.02 -0.03 4 6 0.00 -0.03 0.00 -0.01 0.00 0.05 0.01 -0.04 -0.03 5 1 -0.23 0.09 0.26 -0.11 0.00 -0.04 0.39 -0.13 -0.32 6 1 0.11 -0.12 -0.09 -0.26 0.17 0.19 -0.29 0.17 0.20 7 1 -0.30 0.02 0.26 0.19 -0.06 -0.18 0.14 -0.01 -0.16 8 1 -0.30 -0.02 0.26 0.19 0.06 -0.18 -0.14 -0.01 0.16 9 1 -0.23 -0.09 0.26 -0.11 0.00 -0.04 -0.39 -0.13 0.32 10 1 0.11 0.12 -0.09 -0.26 -0.17 0.19 0.29 0.17 -0.20 11 6 -0.02 -0.01 -0.02 0.03 -0.05 -0.06 -0.04 0.02 0.00 12 6 -0.02 0.01 -0.02 0.03 0.05 -0.06 0.04 0.02 0.00 13 1 0.28 -0.12 -0.01 0.44 -0.18 -0.06 0.07 -0.01 0.01 14 1 -0.18 0.12 0.18 0.06 0.17 0.08 -0.10 0.03 0.06 15 1 -0.18 -0.12 0.18 0.06 -0.17 0.08 0.10 0.03 -0.06 16 1 0.28 0.12 -0.01 0.44 0.18 -0.06 -0.07 -0.01 -0.01 13 14 15 A A A Frequencies -- 1076.5284 1104.9034 1144.3915 Red. masses -- 2.0534 1.0668 1.1915 Frc consts -- 1.4021 0.7674 0.9194 IR Inten -- 13.5812 0.9379 16.8831 Raman Activ -- 16.2821 11.8071 10.9966 Depolar (P) -- 0.1003 0.4655 0.2155 Depolar (U) -- 0.1823 0.6352 0.3546 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 0.04 -0.02 -0.03 -0.01 0.01 0.01 -0.06 2 6 -0.09 0.14 -0.05 0.02 -0.02 -0.01 -0.02 -0.01 0.06 3 6 -0.09 -0.14 -0.05 0.02 0.02 -0.01 -0.02 0.01 0.06 4 6 0.05 -0.11 0.04 -0.02 0.03 -0.01 0.01 -0.01 -0.06 5 1 0.44 0.12 0.31 0.03 -0.06 -0.17 -0.30 0.08 0.28 6 1 -0.06 -0.16 -0.02 0.04 0.06 0.00 0.17 -0.20 -0.19 7 1 0.01 0.17 -0.13 -0.09 0.01 0.09 0.28 -0.13 -0.25 8 1 0.01 -0.17 -0.13 -0.09 -0.01 0.09 0.28 0.13 -0.25 9 1 0.44 -0.12 0.31 0.03 0.06 -0.17 -0.30 -0.08 0.28 10 1 -0.06 0.16 -0.02 0.04 -0.06 0.00 0.17 0.20 -0.19 11 6 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.02 12 6 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.02 13 1 0.01 -0.14 0.07 -0.20 -0.35 0.25 -0.05 -0.07 0.06 14 1 0.13 0.18 0.03 0.24 0.39 0.08 0.18 0.10 -0.04 15 1 0.13 -0.18 0.03 0.24 -0.39 0.09 0.18 -0.10 -0.04 16 1 0.01 0.14 0.07 -0.20 0.35 0.25 -0.05 0.07 0.06 16 17 18 A A A Frequencies -- 1173.3083 1196.9375 1222.4498 Red. masses -- 1.1405 1.2373 1.1247 Frc consts -- 0.9251 1.0444 0.9903 IR Inten -- 7.5277 13.3738 2.2931 Raman Activ -- 0.4757 1.0968 0.3957 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.04 -0.01 0.02 -0.01 0.03 -0.01 2 6 0.00 -0.01 -0.03 0.06 0.00 -0.06 -0.02 -0.01 0.03 3 6 0.00 -0.01 0.03 -0.06 0.00 0.06 0.02 -0.01 -0.03 4 6 -0.03 0.00 0.00 0.04 -0.01 -0.02 0.01 0.03 0.01 5 1 -0.15 0.04 0.10 0.26 -0.07 -0.22 0.10 0.02 0.05 6 1 -0.17 0.05 0.08 0.11 0.02 -0.02 0.31 -0.14 -0.18 7 1 -0.16 -0.04 0.07 -0.39 0.08 0.34 0.22 -0.07 -0.19 8 1 0.16 -0.04 -0.07 0.39 0.08 -0.34 -0.22 -0.07 0.19 9 1 0.15 0.04 -0.10 -0.26 -0.07 0.22 -0.10 0.02 -0.05 10 1 0.17 0.05 -0.08 -0.11 0.02 0.01 -0.31 -0.14 0.18 11 6 0.01 0.01 -0.06 -0.04 0.00 0.00 -0.04 -0.01 -0.03 12 6 -0.01 0.01 0.06 0.04 0.00 0.00 0.04 -0.01 0.03 13 1 0.21 -0.11 -0.02 0.25 0.05 -0.08 0.46 0.02 -0.14 14 1 -0.50 -0.01 0.28 0.10 0.08 -0.03 -0.03 0.10 0.04 15 1 0.50 -0.01 -0.28 -0.10 0.08 0.03 0.03 0.10 -0.04 16 1 -0.21 -0.11 0.02 -0.25 0.05 0.08 -0.46 0.02 0.14 19 20 21 A A A Frequencies -- 1245.0739 1250.3981 1276.9589 Red. masses -- 1.1873 1.3870 1.2185 Frc consts -- 1.0844 1.2777 1.1707 IR Inten -- 10.6325 0.0293 40.6676 Raman Activ -- 5.3152 4.5489 6.1306 Depolar (P) -- 0.4591 0.7500 0.3291 Depolar (U) -- 0.6293 0.8571 0.4952 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.01 0.09 0.04 0.06 0.00 -0.01 2 6 -0.04 0.05 -0.04 -0.01 -0.07 -0.01 -0.02 0.03 0.00 3 6 -0.04 -0.05 -0.04 0.01 -0.07 0.01 -0.02 -0.03 0.00 4 6 0.01 0.02 0.04 -0.01 0.09 -0.04 0.07 0.00 -0.02 5 1 -0.25 -0.01 -0.15 0.49 0.06 0.18 -0.27 0.05 0.08 6 1 0.42 0.22 0.00 0.04 -0.16 -0.05 -0.17 0.12 0.11 7 1 0.15 0.37 0.02 -0.16 -0.30 -0.06 0.06 0.14 0.00 8 1 0.15 -0.37 0.02 0.16 -0.30 0.06 0.05 -0.13 0.00 9 1 -0.26 0.01 -0.15 -0.48 0.07 -0.18 -0.27 -0.06 0.10 10 1 0.42 -0.22 0.00 -0.04 -0.16 0.05 -0.21 -0.12 0.12 11 6 -0.02 0.01 0.01 0.04 0.01 0.00 0.05 -0.04 -0.02 12 6 -0.02 -0.01 0.01 -0.04 0.01 0.00 0.04 0.04 -0.02 13 1 0.10 0.05 -0.03 -0.21 -0.02 0.06 -0.36 -0.22 0.15 14 1 0.06 0.02 -0.02 -0.11 -0.07 0.04 -0.31 -0.16 0.14 15 1 0.06 -0.02 -0.02 0.11 -0.07 -0.04 -0.29 0.15 0.13 16 1 0.10 -0.05 -0.03 0.21 -0.02 -0.06 -0.34 0.21 0.14 22 23 24 A A A Frequencies -- 1278.0269 1353.2768 1393.8390 Red. masses -- 1.2993 1.6580 1.6614 Frc consts -- 1.2504 1.7890 1.9017 IR Inten -- 0.2143 3.0071 0.0248 Raman Activ -- 2.5438 19.1058 5.5477 Depolar (P) -- 0.7471 0.1932 0.7500 Depolar (U) -- 0.8552 0.3239 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.03 0.04 -0.02 -0.04 0.07 -0.02 0.09 2 6 0.00 0.03 -0.02 0.01 0.05 0.03 -0.07 0.02 -0.10 3 6 0.00 0.03 0.02 0.01 -0.05 0.03 0.07 0.02 0.10 4 6 0.07 -0.04 -0.03 0.04 0.02 -0.04 -0.07 -0.02 -0.09 5 1 0.04 -0.09 -0.25 -0.22 0.02 0.07 -0.18 0.01 0.00 6 1 0.45 0.01 -0.12 -0.41 0.04 0.11 0.31 0.33 0.16 7 1 0.10 0.13 -0.02 0.04 0.18 0.10 -0.17 -0.28 -0.24 8 1 -0.11 0.15 0.02 0.04 -0.18 0.10 0.17 -0.28 0.24 9 1 -0.01 -0.09 0.24 -0.22 -0.02 0.07 0.18 0.01 0.00 10 1 -0.43 0.03 0.11 -0.41 -0.04 0.11 -0.31 0.33 -0.16 11 6 0.06 0.02 -0.03 -0.01 0.15 0.00 -0.01 -0.01 0.03 12 6 -0.06 0.02 0.03 -0.01 -0.15 0.00 0.01 -0.01 -0.03 13 1 -0.23 -0.05 0.07 0.03 0.31 -0.08 0.07 0.13 -0.06 14 1 -0.27 -0.09 0.12 0.08 0.29 0.01 0.08 -0.08 -0.07 15 1 0.30 -0.11 -0.13 0.08 -0.29 0.01 -0.08 -0.08 0.07 16 1 0.27 -0.07 -0.08 0.03 -0.31 -0.08 -0.07 0.13 0.06 25 26 27 A A A Frequencies -- 1431.6931 1439.4722 1613.5193 Red. masses -- 1.6259 1.2900 1.2423 Frc consts -- 1.9635 1.5749 1.9055 IR Inten -- 0.0985 0.0931 2.5084 Raman Activ -- 4.3765 1.6588 5.2814 Depolar (P) -- 0.5600 0.7500 0.7500 Depolar (U) -- 0.7179 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.07 -0.01 0.00 -0.02 0.01 0.00 0.02 2 6 0.06 0.06 0.06 0.01 0.00 0.01 0.05 0.07 0.05 3 6 0.06 -0.06 0.06 -0.01 0.00 -0.01 -0.05 0.07 -0.05 4 6 -0.06 0.02 -0.07 0.01 0.00 0.02 -0.01 0.00 -0.02 5 1 0.06 -0.05 -0.10 0.02 0.00 -0.01 -0.18 -0.05 -0.36 6 1 -0.23 -0.20 -0.09 -0.07 -0.04 -0.03 -0.09 -0.31 -0.08 7 1 0.19 0.43 0.23 0.03 0.05 0.04 -0.15 -0.42 -0.12 8 1 0.19 -0.43 0.23 -0.03 0.05 -0.04 0.15 -0.42 0.12 9 1 0.06 0.05 -0.10 -0.02 0.00 0.01 0.18 -0.05 0.36 10 1 -0.23 0.20 -0.09 0.07 -0.04 0.03 0.09 -0.31 0.08 11 6 -0.02 -0.09 0.01 0.04 0.00 0.10 0.00 0.00 0.00 12 6 -0.02 0.09 0.01 -0.04 0.00 -0.10 0.00 0.00 0.00 13 1 0.13 -0.15 0.00 0.15 0.42 -0.17 -0.02 0.01 0.00 14 1 0.12 -0.14 -0.10 -0.21 -0.45 -0.05 -0.01 0.00 0.01 15 1 0.12 0.14 -0.10 0.21 -0.45 0.05 0.01 0.00 -0.01 16 1 0.13 0.15 0.00 -0.15 0.42 0.17 0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1641.2949 1657.4271 1707.7914 Red. masses -- 1.8307 1.1046 1.2110 Frc consts -- 2.9056 1.7879 2.0810 IR Inten -- 3.6693 1.7640 4.1257 Raman Activ -- 9.8516 5.6620 8.1627 Depolar (P) -- 0.7137 0.7500 0.6983 Depolar (U) -- 0.8329 0.8571 0.8223 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 0.00 0.00 0.00 -0.03 -0.04 -0.05 2 6 0.03 0.18 0.02 0.00 0.00 0.00 0.01 0.01 0.01 3 6 0.03 -0.18 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 4 6 0.02 0.04 0.02 0.00 0.00 0.00 -0.03 0.04 -0.05 5 1 -0.24 -0.06 -0.28 -0.01 0.00 -0.01 0.13 0.00 0.34 6 1 -0.05 -0.08 0.02 0.01 0.00 0.00 0.06 0.38 0.09 7 1 -0.23 -0.39 -0.19 0.00 -0.01 0.00 -0.01 -0.02 0.01 8 1 -0.23 0.39 -0.19 0.00 -0.01 0.00 -0.01 0.02 0.01 9 1 -0.24 0.06 -0.28 0.01 0.00 0.01 0.13 0.00 0.34 10 1 -0.05 0.08 0.02 -0.01 0.00 0.00 0.06 -0.38 0.09 11 6 -0.02 0.00 0.01 -0.01 0.07 0.00 -0.02 0.06 0.01 12 6 -0.02 0.00 0.01 0.01 0.07 0.00 -0.02 -0.06 0.01 13 1 0.14 -0.12 0.05 0.20 -0.41 0.23 0.16 -0.23 0.15 14 1 0.05 -0.13 -0.12 0.01 -0.37 -0.31 0.02 -0.22 -0.22 15 1 0.05 0.13 -0.12 -0.01 -0.37 0.31 0.02 0.22 -0.22 16 1 0.14 0.12 0.05 -0.20 -0.41 -0.23 0.16 0.23 0.15 31 32 33 A A A Frequencies -- 1735.9050 1737.7396 3056.2500 Red. masses -- 1.5908 1.7427 1.0573 Frc consts -- 2.8243 3.1005 5.8185 IR Inten -- 2.9630 2.3508 5.5667 Raman Activ -- 16.5001 15.3290 12.8067 Depolar (P) -- 0.7297 0.7500 0.7500 Depolar (U) -- 0.8437 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.04 -0.07 -0.08 -0.07 0.01 0.01 0.01 2 6 -0.03 -0.08 -0.02 0.08 0.07 0.07 0.01 -0.01 0.02 3 6 -0.03 0.08 -0.02 -0.08 0.07 -0.07 -0.01 -0.01 -0.02 4 6 0.04 -0.06 0.04 0.07 -0.08 0.07 -0.01 0.01 -0.01 5 1 -0.10 0.04 -0.23 0.17 -0.05 0.36 -0.02 -0.19 0.03 6 1 -0.08 -0.33 -0.07 0.10 0.41 0.05 -0.05 0.07 -0.18 7 1 0.06 0.11 0.03 -0.09 -0.34 -0.06 -0.16 0.14 -0.21 8 1 0.06 -0.11 0.03 0.09 -0.34 0.06 0.16 0.14 0.21 9 1 -0.10 -0.04 -0.23 -0.17 -0.05 -0.36 0.02 -0.19 -0.03 10 1 -0.08 0.33 -0.07 -0.09 0.41 -0.05 0.05 0.07 0.18 11 6 -0.01 0.11 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 12 6 -0.01 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 13 1 0.15 -0.27 0.21 -0.01 0.00 0.01 0.06 0.18 0.31 14 1 -0.04 -0.26 -0.25 -0.02 -0.01 0.01 -0.22 0.22 -0.32 15 1 -0.04 0.26 -0.25 0.02 -0.01 -0.01 0.22 0.22 0.32 16 1 0.15 0.27 0.21 0.01 0.00 -0.01 -0.06 0.18 -0.31 34 35 36 A A A Frequencies -- 3058.0977 3065.9468 3071.4661 Red. masses -- 1.0793 1.0607 1.0637 Frc consts -- 5.9471 5.8748 5.9121 IR Inten -- 0.2523 21.7075 22.4687 Raman Activ -- 81.7034 38.1157 4.6549 Depolar (P) -- 0.7500 0.5773 0.7496 Depolar (U) -- 0.8571 0.7320 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 -0.02 -0.03 -0.02 -0.02 -0.04 2 6 -0.03 0.02 -0.04 -0.01 0.01 -0.01 0.01 0.00 0.01 3 6 0.03 0.02 0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 4 6 0.00 -0.01 -0.01 -0.02 0.02 -0.03 0.02 -0.02 0.04 5 1 0.01 0.07 -0.01 0.04 0.37 -0.06 0.03 0.34 -0.05 6 1 -0.02 0.02 -0.07 0.14 -0.18 0.45 0.15 -0.19 0.49 7 1 0.33 -0.29 0.43 0.10 -0.09 0.13 -0.06 0.05 -0.07 8 1 -0.33 -0.29 -0.43 0.10 0.09 0.13 0.06 0.05 0.07 9 1 -0.01 0.07 0.01 0.04 -0.37 -0.06 -0.03 0.34 0.05 10 1 0.02 0.02 0.07 0.14 0.18 0.44 -0.15 -0.19 -0.49 11 6 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 12 6 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 -0.02 0.01 13 1 0.03 0.10 0.18 0.03 0.08 0.14 0.03 0.10 0.18 14 1 -0.12 0.13 -0.18 -0.10 0.11 -0.15 -0.08 0.07 -0.11 15 1 0.12 0.13 0.19 -0.10 -0.10 -0.15 0.08 0.08 0.11 16 1 -0.03 0.10 -0.18 0.02 -0.08 0.14 -0.03 0.11 -0.18 37 38 39 A A A Frequencies -- 3077.6978 3083.1228 3117.4205 Red. masses -- 1.0679 1.0929 1.1132 Frc consts -- 5.9601 6.1211 6.3742 IR Inten -- 23.7991 11.1722 1.0517 Raman Activ -- 122.3057 259.8078 72.3365 Depolar (P) -- 0.0951 0.1406 0.7500 Depolar (U) -- 0.1736 0.2465 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 0.00 0.02 0.00 0.01 0.00 2 6 -0.01 0.01 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.01 0.00 0.02 0.00 0.01 0.00 5 1 0.01 0.15 -0.02 0.00 -0.02 0.00 -0.02 -0.15 0.02 6 1 0.04 -0.05 0.12 -0.08 0.11 -0.27 0.01 -0.01 0.02 7 1 0.12 -0.11 0.16 0.33 -0.30 0.43 0.02 -0.02 0.02 8 1 0.12 0.11 0.16 0.33 0.30 0.43 -0.02 -0.02 -0.02 9 1 0.01 -0.16 -0.02 0.00 0.03 0.00 0.02 -0.15 -0.02 10 1 0.04 0.05 0.12 -0.08 -0.11 -0.27 -0.01 -0.01 -0.02 11 6 -0.01 0.04 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.06 12 6 -0.01 -0.04 0.00 0.00 0.01 0.00 0.02 0.00 0.06 13 1 -0.07 -0.21 -0.37 0.02 0.06 0.11 0.07 0.26 0.44 14 1 0.23 -0.23 0.33 -0.05 0.05 -0.07 0.22 -0.23 0.32 15 1 0.23 0.23 0.33 -0.05 -0.05 -0.07 -0.23 -0.23 -0.32 16 1 -0.07 0.21 -0.37 0.02 -0.06 0.11 -0.07 0.26 -0.44 40 41 42 A A A Frequencies -- 3137.2332 3137.9327 3149.5054 Red. masses -- 1.1135 1.1136 1.1162 Frc consts -- 6.4569 6.4602 6.5233 IR Inten -- 26.3621 1.3360 23.7141 Raman Activ -- 10.8216 154.1149 47.0681 Depolar (P) -- 0.7429 0.4451 0.7104 Depolar (U) -- 0.8525 0.6160 0.8307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.04 0.00 -0.05 0.03 0.00 -0.02 0.01 2 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.00 -0.06 -0.03 0.00 0.06 0.03 0.00 0.02 0.01 5 1 0.06 0.57 -0.07 0.06 0.52 -0.07 0.02 0.17 -0.02 6 1 -0.11 0.13 -0.36 -0.09 0.10 -0.30 -0.04 0.05 -0.13 7 1 -0.06 0.05 -0.08 -0.08 0.07 -0.11 -0.02 0.02 -0.03 8 1 0.06 0.05 0.07 -0.09 -0.08 -0.11 -0.02 -0.02 -0.03 9 1 -0.06 0.53 0.07 0.06 -0.56 -0.07 0.02 -0.17 -0.02 10 1 0.10 0.12 0.33 -0.10 -0.11 -0.32 -0.04 -0.05 -0.14 11 6 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.00 0.06 12 6 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.06 13 1 0.01 0.05 0.09 0.03 0.09 0.14 -0.07 -0.25 -0.41 14 1 0.05 -0.05 0.07 0.07 -0.08 0.10 -0.22 0.23 -0.32 15 1 -0.04 -0.05 -0.07 0.08 0.08 0.11 -0.22 -0.23 -0.32 16 1 -0.01 0.05 -0.09 0.03 -0.09 0.15 -0.07 0.25 -0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.36649 467.76978 735.40431 X 0.99964 0.00017 0.02692 Y -0.00017 1.00000 -0.00001 Z -0.02692 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11778 Rotational constants (GHZ): 4.37655 3.85818 2.45408 1 imaginary frequencies ignored. Zero-point vibrational energy 393521.0 (Joules/Mol) 94.05378 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 387.39 467.35 543.22 677.65 779.01 (Kelvin) 883.78 1060.65 1292.92 1333.82 1404.23 1465.81 1548.88 1589.71 1646.52 1688.13 1722.12 1758.83 1791.38 1799.04 1837.26 1838.79 1947.06 2005.42 2059.88 2071.08 2321.49 2361.45 2384.66 2457.13 2497.58 2500.22 4397.26 4399.92 4411.21 4419.15 4428.12 4435.92 4485.27 4513.77 4514.78 4531.43 Zero-point correction= 0.149884 (Hartree/Particle) Thermal correction to Energy= 0.154988 Thermal correction to Enthalpy= 0.155932 Thermal correction to Gibbs Free Energy= 0.121485 Sum of electronic and zero-point Energies= -231.447661 Sum of electronic and thermal Energies= -231.442557 Sum of electronic and thermal Enthalpies= -231.441612 Sum of electronic and thermal Free Energies= -231.476060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.257 19.567 72.501 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 95.479 13.605 6.919 Vibration 1 0.674 1.730 1.601 Vibration 2 0.709 1.626 1.286 Vibration 3 0.748 1.518 1.049 Vibration 4 0.828 1.314 0.735 Vibration 5 0.897 1.158 0.562 Vibration 6 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.132123D-55 -55.879023 -128.666205 Total V=0 0.115557D+14 13.062795 30.078196 Vib (Bot) 0.335284D-68 -68.474587 -157.668564 Vib (Bot) 1 0.718055D+00 -0.143842 -0.331209 Vib (Bot) 2 0.577047D+00 -0.238789 -0.549832 Vib (Bot) 3 0.479694D+00 -0.319035 -0.734606 Vib (Bot) 4 0.357828D+00 -0.446325 -1.027702 Vib (Bot) 5 0.292221D+00 -0.534288 -1.230244 Vib (Bot) 6 0.239516D+00 -0.620665 -1.429135 Vib (V=0) 0.293245D+01 0.467230 1.075837 Vib (V=0) 1 0.137499D+01 0.138299 0.318445 Vib (V=0) 2 0.126353D+01 0.101587 0.233912 Vib (V=0) 3 0.119290D+01 0.076603 0.176385 Vib (V=0) 4 0.111485D+01 0.047217 0.108720 Vib (V=0) 5 0.107913D+01 0.033074 0.076157 Vib (V=0) 6 0.105441D+01 0.023009 0.052979 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129767 11.811726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025463333 -0.003366733 0.006112890 2 6 0.022080745 0.012923156 -0.009081731 3 6 0.022069466 -0.012940098 -0.009084340 4 6 -0.025479294 0.003380337 0.006103901 5 1 0.005225015 0.016449132 0.004743772 6 1 0.009262128 -0.007773455 -0.016961990 7 1 -0.012288498 0.008535842 0.012301019 8 1 -0.012293679 -0.008522256 0.012305335 9 1 0.005219640 -0.016448027 0.004753351 10 1 0.009266992 0.007760365 -0.016964121 11 6 0.007614905 0.036868018 0.003309466 12 6 0.007563179 -0.036871031 0.003300285 13 1 -0.009555482 -0.011195571 0.016063105 14 1 0.003152597 -0.010439498 -0.016487548 15 1 0.003170661 0.010446141 -0.016482802 16 1 -0.009545043 0.011193678 0.016069407 ------------------------------------------------------------------- Cartesian Forces: Max 0.036871031 RMS 0.014226330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. ITU= 0 Eigenvalues --- -0.31268 0.00596 0.01402 0.01721 0.02113 Eigenvalues --- 0.02583 0.03325 0.03915 0.04453 0.04636 Eigenvalues --- 0.04908 0.05197 0.05590 0.06205 0.07082 Eigenvalues --- 0.08336 0.08507 0.09069 0.10870 0.13844 Eigenvalues --- 0.14097 0.16158 0.16592 0.18589 0.19208 Eigenvalues --- 0.19255 0.22086 0.25344 0.30142 0.31709 Eigenvalues --- 0.39789 0.51389 0.56612 0.70112 0.73959 Eigenvalues --- 0.86288 0.91183 0.97475 1.03285 1.08861 Eigenvalues --- 1.30365 1.31324 Eigenvalue 1 is -3.13D-01 should be greater than 0.000000 Eigenvector: X4 X1 X11 X12 Y12 1 0.43347 0.43340 -0.42631 -0.42618 0.18708 Y11 Z12 Z11 Y3 Y2 1 -0.18670 -0.16952 -0.16946 0.13236 -0.13233 Quadratic step=4.331D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.133D-02. Angle between NR and scaled steps= 16.36 degrees. Angle between quadratic step and forces= 41.70 degrees. Linear search not attempted -- first point. TrRot= 0.005159 -0.000003 0.002228 -0.000927 -0.001309 0.000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72372 -0.02546 0.00000 -0.06185 -0.05791 0.66581 Y1 -2.67268 -0.00337 0.00000 0.02740 0.02740 -2.64528 Z1 0.96814 0.00611 0.00000 -0.03121 -0.02812 0.94002 X2 2.37130 0.02208 0.00000 0.06059 0.06643 2.43773 Y2 -1.32151 0.01292 0.00000 0.03710 0.03710 -1.28442 Z2 -0.54152 -0.00908 0.00000 0.01713 0.02254 -0.51898 X3 2.37251 0.02207 0.00000 0.06054 0.06638 2.43889 Y3 1.31933 -0.01294 0.00000 -0.03715 -0.03715 1.28218 Z3 -0.54175 -0.00908 0.00000 0.01713 0.02254 -0.51921 X4 0.72645 -0.02548 0.00000 -0.06201 -0.05808 0.66837 Y4 2.67234 0.00338 0.00000 -0.02742 -0.02742 2.64492 Z4 0.96786 0.00610 0.00000 -0.03125 -0.02816 0.93970 X5 0.51199 0.00523 0.00000 0.07051 0.07473 0.58671 Y5 -4.72093 0.01645 0.00000 0.04533 0.04533 -4.67560 Z5 0.69968 0.00474 0.00000 0.02346 0.02646 0.72614 X6 0.16823 0.00926 0.00000 0.03502 0.03652 0.20475 Y6 -1.97913 -0.00777 0.00000 -0.01442 -0.01442 -1.99355 Z6 2.84893 -0.01696 0.00000 -0.05199 -0.04950 2.79943 X7 3.48193 -0.01229 0.00000 -0.03031 -0.02257 3.45936 Y7 -2.31230 0.00854 0.00000 0.02927 0.02927 -2.28303 Z7 -1.99765 0.01230 0.00000 0.02817 0.03492 -1.96273 X8 3.48392 -0.01229 0.00000 -0.03033 -0.02259 3.46133 Y8 2.30881 -0.00852 0.00000 -0.02922 -0.02923 2.27958 Z8 -1.99818 0.01231 0.00000 0.02821 0.03496 -1.96322 X9 0.51626 0.00522 0.00000 0.07050 0.07471 0.59097 Y9 4.72066 -0.01645 0.00000 -0.04540 -0.04540 4.67526 Z9 0.69880 0.00475 0.00000 0.02353 0.02652 0.72531 X10 0.17047 0.00927 0.00000 0.03496 0.03646 0.20693 Y10 1.97969 0.00776 0.00000 0.01433 0.01433 1.99401 Z10 2.84883 -0.01696 0.00000 -0.05202 -0.04953 2.79931 X11 -2.75106 0.00761 0.00000 0.02970 0.03545 -2.71562 Y11 1.30776 0.03687 0.00000 0.04408 0.04408 1.35184 Z11 -0.47605 0.00331 0.00000 0.02479 0.02346 -0.45260 X12 -2.75188 0.00756 0.00000 0.02957 0.03532 -2.71656 Y12 -1.30556 -0.03687 0.00000 -0.04404 -0.04405 -1.34961 Z12 -0.47652 0.00330 0.00000 0.02480 0.02347 -0.45305 X13 -2.45781 -0.00956 0.00000 -0.09438 -0.08630 -2.54411 Y13 2.34729 -0.01120 0.00000 -0.03119 -0.03120 2.31609 Z13 -2.25129 0.01606 0.00000 0.02561 0.02450 -2.22679 X14 -3.78002 0.00315 0.00000 -0.05008 -0.04616 -3.82618 Y14 2.34709 -0.01044 0.00000 -0.02952 -0.02952 2.31757 Z14 1.00167 -0.01649 0.00000 -0.05157 -0.05436 0.94732 X15 -3.78207 0.00317 0.00000 -0.05000 -0.04607 -3.82814 Y15 -2.34474 0.01045 0.00000 0.02964 0.02964 -2.31510 Z15 1.00048 -0.01648 0.00000 -0.05148 -0.05427 0.94622 X16 -2.45915 -0.00955 0.00000 -0.09437 -0.08629 -2.54544 Y16 -2.34454 0.01119 0.00000 0.03126 0.03126 -2.31328 Z16 -2.25217 0.01607 0.00000 0.02567 0.02456 -2.22761 Item Value Threshold Converged? Maximum Force 0.036871 0.000450 NO RMS Force 0.014226 0.000300 NO Maximum Displacement 0.086304 0.001800 NO RMS Displacement 0.043225 0.001200 NO Predicted change in Energy=-1.843321D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RHF|3-21G|C6H10|MKN112|09-Nov-2015 |0||# freq rhf/3-21g geom=connectivity gfprint pop=full||Title Card Re quired||0,1|C,0.3829785,-1.41431888,0.51231713|C,1.25483703,-0.6993149 2,-0.28656155|C,1.25547998,0.69815901,-0.28668386|C,0.38441868,1.41414 05,0.51216944|H,0.2709318,-2.49821114,0.37025534|H,0.08902378,-1.04730 786,1.50758884|H,1.84255707,-1.22361469,-1.05711188|H,1.84361357,1.221 76847,-1.05739209|H,0.27319175,2.49806827,0.36978732|H,0.09021088,1.04 760556,1.50753745|C,-1.45580055,0.69203742,-0.25191694|C,-1.45623062,- 0.69087141,-0.25216276|H,-1.3006167,1.24213273,-1.19133125|H,-2.000301 69,1.24202823,0.53006242|H,-2.00138288,-1.2407818,0.52943366|H,-1.3013 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THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 14:52:37 2015.