Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5448. 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 16-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anit2_HF_0K.chk Default route: MaxDisk=10GB ------------------------------------------------ # opt freq hf/3-21g geom=connectivity temp=0.001 ------------------------------------------------ 1/18=20,19=15,38=1,57=2,112=-1000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- 1,5-hexadiene (anti2) - Optimisation - 0K ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95595 0.21902 -0.14723 C 1.87027 -0.45425 0.16937 H 2.97434 1.29349 -0.15494 H 3.8726 -0.27437 -0.40888 H 1.89066 -1.53099 0.16622 C 0.54396 0.16945 0.52807 H 0.20996 -0.19855 1.49318 H 0.64945 1.2464 0.60393 C -0.54373 -0.16939 -0.52723 H -0.2097 0.19865 -1.49232 H -0.64917 -1.24635 -0.60315 C -1.87007 0.45424 -0.16867 C -2.95636 -0.21908 0.14576 H -1.88999 1.53099 -0.16365 H -3.87303 0.27429 0.40739 H -2.97521 -1.29355 0.15182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.0734 estimate D2E/DX2 ! ! R4 R(2,5) 1.0769 estimate D2E/DX2 ! ! R5 R(2,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0855 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0855 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8236 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.867 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3092 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6783 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8069 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.5068 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.9789 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9695 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.3411 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7163 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3426 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.406 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3401 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4062 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3472 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7152 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9758 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9697 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.8089 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6772 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8661 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8244 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3092 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9771 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 1.1046 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.1766 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.0949 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -125.3121 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -6.8481 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 114.5857 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 55.7291 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 174.1931 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -64.3731 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -58.9372 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 58.2344 estimate D2E/DX2 ! ! D13 D(2,6,9,12) -179.9998 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9986 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8299 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9359 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8244 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9959 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2383 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -114.7012 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 64.2563 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 125.1978 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -55.8447 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 6.7369 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -174.3056 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.0967 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -1.0899 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1796 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.993 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955951 0.219022 -0.147228 2 6 0 1.870265 -0.454254 0.169370 3 1 0 2.974343 1.293491 -0.154940 4 1 0 3.872600 -0.274365 -0.408882 5 1 0 1.890661 -1.530988 0.166219 6 6 0 0.543959 0.169448 0.528072 7 1 0 0.209959 -0.198549 1.493179 8 1 0 0.649449 1.246403 0.603932 9 6 0 -0.543727 -0.169389 -0.527234 10 1 0 -0.209698 0.198648 -1.492319 11 1 0 -0.649168 -1.246347 -0.603149 12 6 0 -1.870074 0.454244 -0.168672 13 6 0 -2.956361 -0.219077 0.145757 14 1 0 -1.889991 1.530986 -0.163646 15 1 0 -3.873025 0.274294 0.407393 16 1 0 -2.975205 -1.293545 0.151817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316149 0.000000 3 H 1.074654 2.092553 0.000000 4 H 1.073377 2.091908 1.824698 0.000000 5 H 2.072589 1.076932 3.042235 2.416180 0.000000 6 C 2.505233 1.508893 2.763466 3.486360 2.199097 7 H 3.225798 2.138801 3.547435 4.127775 2.522097 8 H 2.634332 2.138100 2.446065 3.705028 3.073451 9 C 3.541612 2.528589 3.828242 4.419160 2.874208 10 H 3.439625 2.741120 3.622897 4.250028 3.186518 11 H 3.918170 2.751679 4.447640 4.629133 2.669022 12 C 4.831802 3.863907 4.916594 5.793693 4.265727 13 C 5.935756 4.832410 6.127930 6.851671 5.021469 14 H 5.020426 4.265162 4.870136 6.043748 4.876251 15 H 6.851684 5.794205 6.945605 7.807819 6.044608 16 H 6.128287 4.917652 6.494919 6.945901 4.871677 6 7 8 9 10 6 C 0.000000 7 H 1.085546 0.000000 8 H 1.084765 1.752655 0.000000 9 C 1.552914 2.156609 2.169717 0.000000 10 H 2.156579 3.040900 2.496035 1.085549 0.000000 11 H 2.169721 2.496111 3.058963 1.084767 1.752646 12 C 2.528659 2.741245 2.751805 1.508868 2.138742 13 C 3.542507 3.441155 3.919110 2.505232 3.225205 14 H 2.873390 3.185302 2.668130 2.199068 2.522673 15 H 4.419876 4.251267 4.629945 3.486346 4.127298 16 H 3.829678 3.625402 4.449029 2.763498 3.546527 11 12 13 14 15 11 H 0.000000 12 C 2.138081 0.000000 13 C 2.634252 1.316148 0.000000 14 H 3.073497 1.076938 2.072582 0.000000 15 H 3.704969 2.091900 1.073378 2.416151 0.000000 16 H 2.445946 2.092557 1.074650 3.042233 1.824697 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 -2.955951 -0.219022 -0.147228 2 6 0 -1.870265 0.454254 0.169370 3 1 0 -2.974343 -1.293491 -0.154940 4 1 0 -3.872600 0.274365 -0.408882 5 1 0 -1.890661 1.530988 0.166219 6 6 0 -0.543959 -0.169448 0.528072 7 1 0 -0.209959 0.198549 1.493179 8 1 0 -0.649449 -1.246403 0.603932 9 6 0 0.543727 0.169389 -0.527234 10 1 0 0.209698 -0.198648 -1.492319 11 1 0 0.649168 1.246347 -0.603149 12 6 0 1.870074 -0.454244 -0.168672 13 6 0 2.956361 0.219077 0.145757 14 1 0 1.889991 -1.530986 -0.163646 15 1 0 3.873025 -0.274294 0.407393 16 1 0 2.975205 1.293545 0.151817 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9016238 1.3639616 1.3467552 Standard basis: 3-21G (6D, 7F) 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 213.0965882926 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= 9.20D-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=4722208. 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) = -231.692535282 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65916 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18369 0.19661 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34213 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43782 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85535 0.90361 0.92873 Alpha virt. eigenvalues -- 0.94062 0.98693 0.99995 1.01560 1.01848 Alpha virt. eigenvalues -- 1.09459 1.10507 1.11893 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21507 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36147 1.36849 1.39495 1.39598 1.42239 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62116 1.66277 1.72140 Alpha virt. eigenvalues -- 1.76263 1.81101 1.98568 2.16371 2.22787 Alpha virt. eigenvalues -- 2.52942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195577 0.544546 0.399803 0.396010 -0.040982 -0.080111 2 C 0.544546 5.268866 -0.054804 -0.051138 0.398243 0.273851 3 H 0.399803 -0.054804 0.469532 -0.021668 0.002310 -0.001950 4 H 0.396010 -0.051138 -0.021668 0.466148 -0.002115 0.002628 5 H -0.040982 0.398243 0.002310 -0.002115 0.459292 -0.040143 6 C -0.080111 0.273851 -0.001950 0.002628 -0.040143 5.462924 7 H 0.000956 -0.045493 0.000057 -0.000059 -0.000557 0.382653 8 H 0.001783 -0.049627 0.002262 0.000055 0.002210 0.391655 9 C 0.000757 -0.082196 0.000056 -0.000070 -0.000134 0.234614 10 H 0.000922 0.000960 0.000062 -0.000010 0.000208 -0.049129 11 H 0.000183 -0.000104 0.000003 0.000000 0.001400 -0.043492 12 C -0.000055 0.004460 -0.000001 0.000001 -0.000032 -0.082161 13 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000763 14 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000140 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000956 0.001783 0.000757 0.000922 0.000183 -0.000055 2 C -0.045493 -0.049627 -0.082196 0.000960 -0.000104 0.004460 3 H 0.000057 0.002262 0.000056 0.000062 0.000003 -0.000001 4 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 5 H -0.000557 0.002210 -0.000134 0.000208 0.001400 -0.000032 6 C 0.382653 0.391655 0.234614 -0.049129 -0.043492 -0.082161 7 H 0.500971 -0.022577 -0.049120 0.003367 -0.001044 0.000963 8 H -0.022577 0.499268 -0.043498 -0.001045 0.002813 -0.000105 9 C -0.049120 -0.043498 5.462946 0.382647 0.391653 0.273801 10 H 0.003367 -0.001045 0.382647 0.500980 -0.022574 -0.045515 11 H -0.001044 0.002813 0.391653 -0.022574 0.499263 -0.049633 12 C 0.000963 -0.000105 0.273801 -0.045515 -0.049633 5.268857 13 C 0.000916 0.000182 -0.080087 0.000948 0.001785 0.544581 14 H 0.000209 0.001405 -0.040151 -0.000551 0.002211 0.398238 15 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051143 16 H 0.000061 0.000003 -0.001949 0.000058 0.002263 -0.054802 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000055 -0.000032 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000763 -0.000140 -0.000070 0.000056 7 H 0.000916 0.000209 -0.000010 0.000061 8 H 0.000182 0.001405 0.000000 0.000003 9 C -0.080087 -0.040151 0.002628 -0.001949 10 H 0.000948 -0.000551 -0.000059 0.000058 11 H 0.001785 0.002211 0.000055 0.002263 12 C 0.544581 0.398238 -0.051143 -0.054802 13 C 5.195546 -0.040981 0.396010 0.399801 14 H -0.040981 0.459312 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466157 -0.021669 16 H 0.399801 0.002310 -0.021669 0.469529 Mulliken charges: 1 1 C -0.419390 2 C -0.207476 3 H 0.204339 4 H 0.210220 5 H 0.220298 6 C -0.451945 7 H 0.228706 8 H 0.215217 9 C -0.451897 10 H 0.228731 11 H 0.215219 12 C -0.207453 13 C -0.419410 14 H 0.220284 15 H 0.210215 16 H 0.204341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004831 2 C 0.012822 6 C -0.008022 9 C -0.007946 12 C 0.012832 13 C -0.004854 Electronic spatial extent (au): = 910.2123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0003 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9005 YY= -36.1942 ZZ= -42.0926 XY= 0.0383 XZ= 1.6287 YZ= 0.2361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1619 YY= 2.8683 ZZ= -3.0302 XY= 0.0383 XZ= 1.6287 YZ= 0.2361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0093 YYY= 0.0005 ZZZ= 0.0034 XYY= -0.0005 XXY= 0.0075 XXZ= -0.0108 XZZ= -0.0052 YZZ= 0.0003 YYZ= 0.0015 XYZ= -0.0128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0745 YYYY= -93.2268 ZZZZ= -87.8463 XXXY= -3.8851 XXXZ= 36.2458 YYYX= 1.7137 YYYZ= 0.1173 ZZZX= 1.0264 ZZZY= 1.3293 XXYY= -183.1908 XXZZ= -217.8721 YYZZ= -33.4086 XXYZ= -1.2518 YYXZ= 0.6178 ZZXY= 0.2032 N-N= 2.130965882926D+02 E-N=-9.643681794744D+02 KE= 2.312828683231D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000005707 -0.000005426 0.000007712 2 6 0.000002036 0.000007454 0.000010145 3 1 -0.000001233 0.000000163 -0.000003682 4 1 -0.000000026 0.000001342 -0.000000820 5 1 -0.000002435 -0.000000398 -0.000007417 6 6 0.000006599 -0.000008970 -0.000010400 7 1 0.000000862 -0.000000426 0.000004168 8 1 -0.000005780 -0.000003482 -0.000005318 9 6 -0.000001091 0.000002350 0.000001805 10 1 0.000004228 0.000001787 -0.000004175 11 1 0.000004369 0.000005533 0.000001336 12 6 -0.000006872 -0.000002441 0.000010795 13 6 -0.000003366 0.000008327 0.000012331 14 1 -0.000001134 -0.000001600 -0.000007555 15 1 -0.000001379 -0.000002295 -0.000004273 16 1 -0.000000488 -0.000001917 -0.000004651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012331 RMS 0.000005207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014929 RMS 0.000004063 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09091 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27405 0.31462 0.31465 Eigenvalues --- 0.35332 0.35333 0.35424 0.35425 0.36367 Eigenvalues --- 0.36368 0.36648 0.36649 0.36806 0.36806 Eigenvalues --- 0.62901 0.62901 RFO step: Lambda=-1.84520911D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024785 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R2 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R3 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85140 0.00000 0.00000 0.00000 0.00000 2.85140 R6 2.05138 0.00000 0.00000 0.00001 0.00001 2.05139 R7 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R8 2.93458 0.00000 0.00000 -0.00001 -0.00001 2.93458 R9 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R10 2.04991 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R11 2.85135 0.00001 0.00000 0.00004 0.00004 2.85139 R12 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R13 2.03512 0.00000 0.00000 0.00000 0.00000 2.03511 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 A1 2.12622 0.00000 0.00000 -0.00001 -0.00001 2.12622 A2 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A3 2.02998 0.00000 0.00000 0.00000 0.00000 2.02997 A4 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08877 A5 2.17829 0.00001 0.00000 0.00003 0.00003 2.17832 A6 2.01597 0.00000 0.00000 -0.00002 -0.00002 2.01595 A7 1.91949 -0.00001 0.00000 -0.00003 -0.00003 1.91946 A8 1.91933 0.00000 0.00000 0.00003 0.00003 1.91936 A9 1.94327 0.00001 0.00000 0.00007 0.00007 1.94334 A10 1.88000 0.00000 0.00000 0.00000 0.00000 1.88000 A11 1.89093 0.00000 0.00000 -0.00002 -0.00002 1.89092 A12 1.90950 -0.00001 0.00000 -0.00005 -0.00005 1.90944 A13 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A14 1.90950 -0.00001 0.00000 -0.00006 -0.00006 1.90944 A15 1.94337 0.00000 0.00000 0.00002 0.00002 1.94340 A16 1.87998 0.00000 0.00000 0.00000 0.00000 1.87998 A17 1.91944 0.00000 0.00000 0.00003 0.00003 1.91947 A18 1.91933 0.00000 0.00000 0.00001 0.00001 1.91934 A19 2.17833 0.00001 0.00000 0.00004 0.00004 2.17836 A20 2.01596 0.00000 0.00000 -0.00002 -0.00002 2.01594 A21 2.08876 0.00000 0.00000 -0.00001 -0.00001 2.08875 A22 2.12697 0.00000 0.00000 0.00002 0.00002 2.12699 A23 2.12624 0.00000 0.00000 -0.00002 -0.00002 2.12622 A24 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 D1 -3.14119 0.00000 0.00000 -0.00015 -0.00015 -3.14134 D2 0.01928 0.00000 0.00000 -0.00006 -0.00006 0.01922 D3 -0.00308 0.00000 0.00000 -0.00002 -0.00002 -0.00310 D4 -3.12580 0.00000 0.00000 0.00006 0.00006 -3.12573 D5 -2.18711 0.00000 0.00000 0.00037 0.00037 -2.18674 D6 -0.11952 0.00000 0.00000 0.00036 0.00036 -0.11916 D7 1.99990 0.00000 0.00000 0.00036 0.00036 2.00026 D8 0.97266 0.00000 0.00000 0.00045 0.00045 0.97311 D9 3.04024 0.00000 0.00000 0.00045 0.00045 3.04069 D10 -1.12352 0.00000 0.00000 0.00045 0.00045 -1.12308 D11 -1.02865 0.00000 0.00000 -0.00007 -0.00007 -1.02872 D12 1.01638 0.00000 0.00000 -0.00011 -0.00011 1.01627 D13 -3.14159 0.00000 0.00000 -0.00012 -0.00012 3.14147 D14 3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14150 D15 -1.09659 0.00000 0.00000 -0.00011 -0.00011 -1.09670 D16 1.02863 0.00000 0.00000 -0.00012 -0.00012 1.02851 D17 1.09649 0.00000 0.00000 -0.00003 -0.00003 1.09646 D18 3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14145 D19 -1.01645 0.00000 0.00000 -0.00008 -0.00008 -1.01653 D20 -2.00191 0.00000 0.00000 0.00018 0.00018 -2.00174 D21 1.12148 0.00001 0.00000 0.00038 0.00038 1.12186 D22 2.18511 0.00000 0.00000 0.00014 0.00014 2.18526 D23 -0.97467 0.00000 0.00000 0.00035 0.00035 -0.97433 D24 0.11758 0.00000 0.00000 0.00013 0.00013 0.11771 D25 -3.04221 0.00000 0.00000 0.00033 0.00033 -3.04188 D26 3.12583 0.00001 0.00000 0.00023 0.00023 3.12605 D27 -0.01902 0.00000 0.00000 -0.00002 -0.00002 -0.01904 D28 0.00313 0.00000 0.00000 0.00002 0.00002 0.00315 D29 3.14147 -0.00001 0.00000 -0.00023 -0.00023 3.14124 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-9.226050D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8236 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.867 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3092 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6783 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.8069 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5068 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.9789 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9695 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.3411 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7163 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3426 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.406 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3401 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4062 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3472 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7152 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9758 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9697 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.8089 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6772 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8661 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8244 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3092 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9771 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 1.1046 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.1766 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.0949 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -125.3121 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.8481 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 114.5857 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 55.7291 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 174.1931 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -64.3731 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.9372 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 58.2344 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 180.0002 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.9986 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8299 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9359 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8244 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9959 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2383 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -114.7012 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 64.2563 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 125.1978 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -55.8447 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 6.7369 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -174.3056 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.0967 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.0899 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1796 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955951 0.219022 -0.147228 2 6 0 1.870265 -0.454254 0.169370 3 1 0 2.974343 1.293491 -0.154940 4 1 0 3.872600 -0.274365 -0.408882 5 1 0 1.890661 -1.530988 0.166219 6 6 0 0.543959 0.169448 0.528072 7 1 0 0.209959 -0.198549 1.493179 8 1 0 0.649449 1.246403 0.603932 9 6 0 -0.543727 -0.169389 -0.527234 10 1 0 -0.209698 0.198648 -1.492319 11 1 0 -0.649168 -1.246347 -0.603149 12 6 0 -1.870074 0.454244 -0.168672 13 6 0 -2.956361 -0.219077 0.145757 14 1 0 -1.889991 1.530986 -0.163646 15 1 0 -3.873025 0.274294 0.407393 16 1 0 -2.975205 -1.293545 0.151817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316149 0.000000 3 H 1.074654 2.092553 0.000000 4 H 1.073377 2.091908 1.824698 0.000000 5 H 2.072589 1.076932 3.042235 2.416180 0.000000 6 C 2.505233 1.508893 2.763466 3.486360 2.199097 7 H 3.225798 2.138801 3.547435 4.127775 2.522097 8 H 2.634332 2.138100 2.446065 3.705028 3.073451 9 C 3.541612 2.528589 3.828242 4.419160 2.874208 10 H 3.439625 2.741120 3.622897 4.250028 3.186518 11 H 3.918170 2.751679 4.447640 4.629133 2.669022 12 C 4.831802 3.863907 4.916594 5.793693 4.265727 13 C 5.935756 4.832410 6.127930 6.851671 5.021469 14 H 5.020426 4.265162 4.870136 6.043748 4.876251 15 H 6.851684 5.794205 6.945605 7.807819 6.044608 16 H 6.128287 4.917652 6.494919 6.945901 4.871677 6 7 8 9 10 6 C 0.000000 7 H 1.085546 0.000000 8 H 1.084765 1.752655 0.000000 9 C 1.552914 2.156609 2.169717 0.000000 10 H 2.156579 3.040900 2.496035 1.085549 0.000000 11 H 2.169721 2.496111 3.058963 1.084767 1.752646 12 C 2.528659 2.741245 2.751805 1.508868 2.138742 13 C 3.542507 3.441155 3.919110 2.505232 3.225205 14 H 2.873390 3.185302 2.668130 2.199068 2.522673 15 H 4.419876 4.251267 4.629945 3.486346 4.127298 16 H 3.829678 3.625402 4.449029 2.763498 3.546527 11 12 13 14 15 11 H 0.000000 12 C 2.138081 0.000000 13 C 2.634252 1.316148 0.000000 14 H 3.073497 1.076938 2.072582 0.000000 15 H 3.704969 2.091900 1.073378 2.416151 0.000000 16 H 2.445946 2.092557 1.074650 3.042233 1.824697 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 -2.955951 -0.219022 -0.147228 2 6 0 -1.870265 0.454254 0.169370 3 1 0 -2.974343 -1.293491 -0.154940 4 1 0 -3.872600 0.274365 -0.408882 5 1 0 -1.890661 1.530988 0.166219 6 6 0 -0.543959 -0.169448 0.528072 7 1 0 -0.209959 0.198549 1.493179 8 1 0 -0.649449 -1.246403 0.603932 9 6 0 0.543727 0.169389 -0.527234 10 1 0 0.209698 -0.198648 -1.492319 11 1 0 0.649168 1.246347 -0.603149 12 6 0 1.870074 -0.454244 -0.168672 13 6 0 2.956361 0.219077 0.145757 14 1 0 1.889991 -1.530986 -0.163646 15 1 0 3.873025 -0.274294 0.407393 16 1 0 2.975205 1.293545 0.151817 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9016238 1.3639616 1.3467552 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RHF|3-21G|C6H10|FV611|16-Mar-2014| 0||# opt freq hf/3-21g geom=connectivity temp=0.001||1,5-hexadiene (an ti2) - Optimisation - 0K||0,1|C,2.955951,0.219022,-0.147228|C,1.870265 ,-0.454254,0.16937|H,2.974343,1.293491,-0.15494|H,3.8726,-0.274365,-0. 408882|H,1.890661,-1.530988,0.166219|C,0.543959,0.169448,0.528072|H,0. 209959,-0.198549,1.493179|H,0.649449,1.246403,0.603932|C,-0.543727,-0. 169389,-0.527234|H,-0.209698,0.198648,-1.492319|H,-0.649168,-1.246347, -0.603149|C,-1.870074,0.454244,-0.168672|C,-2.956361,-0.219077,0.14575 7|H,-1.889991,1.530986,-0.163646|H,-3.873025,0.274294,0.407393|H,-2.97 5205,-1.293545,0.151817||Version=EM64W-G09RevD.01|State=1-A|HF=-231.69 25353|RMSD=4.106e-009|RMSF=5.207e-006|Dipole=0.0000758,-0.0000403,0.00 01308|Quadrupole=0.1203709,2.1324746,-2.2528455,0.0285121,-1.2108639,- 0.1755019|PG=C01 [X(C6H10)]||@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 15:12:43 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=-1000/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anit2_HF_0K.chk" ----------------------------------------- 1,5-hexadiene (anti2) - Optimisation - 0K ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.955951,0.219022,-0.147228 C,0,1.870265,-0.454254,0.16937 H,0,2.974343,1.293491,-0.15494 H,0,3.8726,-0.274365,-0.408882 H,0,1.890661,-1.530988,0.166219 C,0,0.543959,0.169448,0.528072 H,0,0.209959,-0.198549,1.493179 H,0,0.649449,1.246403,0.603932 C,0,-0.543727,-0.169389,-0.527234 H,0,-0.209698,0.198648,-1.492319 H,0,-0.649168,-1.246347,-0.603149 C,0,-1.870074,0.454244,-0.168672 C,0,-2.956361,-0.219077,0.145757 H,0,-1.889991,1.530986,-0.163646 H,0,-3.873025,0.274294,0.407393 H,0,-2.975205,-1.293545,0.151817 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0747 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0769 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5089 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0848 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5529 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0848 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5089 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.3161 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0769 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0747 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.8236 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.867 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.3092 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.6783 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 124.8069 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 115.5068 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 109.9789 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 109.9695 calculate D2E/DX2 analytically ! ! A9 A(2,6,9) 111.3411 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.7163 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.3426 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.406 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.3401 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.4062 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.3472 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.7152 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9758 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9697 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 124.8089 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 115.5058 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6772 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 121.8661 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 121.8244 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 116.3092 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9771 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 1.1046 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.1766 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.0949 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) -125.3121 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) -6.8481 calculate D2E/DX2 analytically ! ! D7 D(1,2,6,9) 114.5857 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,7) 55.7291 calculate D2E/DX2 analytically ! ! D9 D(5,2,6,8) 174.1931 calculate D2E/DX2 analytically ! ! D10 D(5,2,6,9) -64.3731 calculate D2E/DX2 analytically ! ! D11 D(2,6,9,10) -58.9372 calculate D2E/DX2 analytically ! ! D12 D(2,6,9,11) 58.2344 calculate D2E/DX2 analytically ! ! D13 D(2,6,9,12) -179.9998 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 179.9986 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -62.8299 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 58.9359 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 62.8244 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 179.9959 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -58.2383 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -114.7012 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 64.2563 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 125.1978 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -55.8447 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 6.7369 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -174.3056 calculate D2E/DX2 analytically ! ! D26 D(9,12,13,15) 179.0967 calculate D2E/DX2 analytically ! ! D27 D(9,12,13,16) -1.0899 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,15) 0.1796 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,16) 179.993 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 6 0 2.955951 0.219022 -0.147228 2 6 0 1.870265 -0.454254 0.169370 3 1 0 2.974343 1.293491 -0.154940 4 1 0 3.872600 -0.274365 -0.408882 5 1 0 1.890661 -1.530988 0.166219 6 6 0 0.543959 0.169448 0.528072 7 1 0 0.209959 -0.198549 1.493179 8 1 0 0.649449 1.246403 0.603932 9 6 0 -0.543727 -0.169389 -0.527234 10 1 0 -0.209698 0.198648 -1.492319 11 1 0 -0.649168 -1.246347 -0.603149 12 6 0 -1.870074 0.454244 -0.168672 13 6 0 -2.956361 -0.219077 0.145757 14 1 0 -1.889991 1.530986 -0.163646 15 1 0 -3.873025 0.274294 0.407393 16 1 0 -2.975205 -1.293545 0.151817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316149 0.000000 3 H 1.074654 2.092553 0.000000 4 H 1.073377 2.091908 1.824698 0.000000 5 H 2.072589 1.076932 3.042235 2.416180 0.000000 6 C 2.505233 1.508893 2.763466 3.486360 2.199097 7 H 3.225798 2.138801 3.547435 4.127775 2.522097 8 H 2.634332 2.138100 2.446065 3.705028 3.073451 9 C 3.541612 2.528589 3.828242 4.419160 2.874208 10 H 3.439625 2.741120 3.622897 4.250028 3.186518 11 H 3.918170 2.751679 4.447640 4.629133 2.669022 12 C 4.831802 3.863907 4.916594 5.793693 4.265727 13 C 5.935756 4.832410 6.127930 6.851671 5.021469 14 H 5.020426 4.265162 4.870136 6.043748 4.876251 15 H 6.851684 5.794205 6.945605 7.807819 6.044608 16 H 6.128287 4.917652 6.494919 6.945901 4.871677 6 7 8 9 10 6 C 0.000000 7 H 1.085546 0.000000 8 H 1.084765 1.752655 0.000000 9 C 1.552914 2.156609 2.169717 0.000000 10 H 2.156579 3.040900 2.496035 1.085549 0.000000 11 H 2.169721 2.496111 3.058963 1.084767 1.752646 12 C 2.528659 2.741245 2.751805 1.508868 2.138742 13 C 3.542507 3.441155 3.919110 2.505232 3.225205 14 H 2.873390 3.185302 2.668130 2.199068 2.522673 15 H 4.419876 4.251267 4.629945 3.486346 4.127298 16 H 3.829678 3.625402 4.449029 2.763498 3.546527 11 12 13 14 15 11 H 0.000000 12 C 2.138081 0.000000 13 C 2.634252 1.316148 0.000000 14 H 3.073497 1.076938 2.072582 0.000000 15 H 3.704969 2.091900 1.073378 2.416151 0.000000 16 H 2.445946 2.092557 1.074650 3.042233 1.824697 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 -2.955951 -0.219022 -0.147228 2 6 0 -1.870265 0.454254 0.169370 3 1 0 -2.974343 -1.293491 -0.154940 4 1 0 -3.872600 0.274365 -0.408882 5 1 0 -1.890661 1.530988 0.166219 6 6 0 -0.543959 -0.169448 0.528072 7 1 0 -0.209959 0.198549 1.493179 8 1 0 -0.649449 -1.246403 0.603932 9 6 0 0.543727 0.169389 -0.527234 10 1 0 0.209698 -0.198648 -1.492319 11 1 0 0.649168 1.246347 -0.603149 12 6 0 1.870074 -0.454244 -0.168672 13 6 0 2.956361 0.219077 0.145757 14 1 0 1.889991 -1.530986 -0.163646 15 1 0 3.873025 -0.274294 0.407393 16 1 0 2.975205 1.293545 0.151817 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9016238 1.3639616 1.3467552 Standard basis: 3-21G (6D, 7F) 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 213.0965882926 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anit2_HF_0K.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535282 A.U. after 1 cycles NFock= 1 Conv=0.39D-09 -V/T= 2.0018 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=4697428. 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= 2.10D+01 2.74D+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= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.13D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 6.03D-07 1.63D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.22D-08 7.47D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.15D-09 5.91D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.59D-12 8.02D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.43D-13 9.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 29 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= 1.81D+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=4697796. 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= 4.27D-02 3.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 9.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 6.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-12 2.97D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 57.78 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65916 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18369 0.19661 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34213 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43782 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85535 0.90361 0.92873 Alpha virt. eigenvalues -- 0.94062 0.98693 0.99995 1.01560 1.01848 Alpha virt. eigenvalues -- 1.09459 1.10507 1.11893 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21507 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36147 1.36849 1.39495 1.39598 1.42239 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62116 1.66277 1.72140 Alpha virt. eigenvalues -- 1.76263 1.81101 1.98568 2.16371 2.22787 Alpha virt. eigenvalues -- 2.52942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195577 0.544546 0.399803 0.396010 -0.040982 -0.080111 2 C 0.544546 5.268866 -0.054804 -0.051138 0.398243 0.273851 3 H 0.399803 -0.054804 0.469532 -0.021668 0.002310 -0.001950 4 H 0.396010 -0.051138 -0.021668 0.466148 -0.002115 0.002628 5 H -0.040982 0.398243 0.002310 -0.002115 0.459292 -0.040143 6 C -0.080111 0.273851 -0.001950 0.002628 -0.040143 5.462924 7 H 0.000956 -0.045493 0.000057 -0.000059 -0.000557 0.382653 8 H 0.001783 -0.049627 0.002262 0.000055 0.002210 0.391655 9 C 0.000757 -0.082196 0.000056 -0.000070 -0.000134 0.234614 10 H 0.000922 0.000960 0.000062 -0.000010 0.000208 -0.049129 11 H 0.000183 -0.000104 0.000003 0.000000 0.001400 -0.043492 12 C -0.000055 0.004460 -0.000001 0.000001 -0.000032 -0.082161 13 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000763 14 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000140 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000956 0.001783 0.000757 0.000922 0.000183 -0.000055 2 C -0.045493 -0.049627 -0.082196 0.000960 -0.000104 0.004460 3 H 0.000057 0.002262 0.000056 0.000062 0.000003 -0.000001 4 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 5 H -0.000557 0.002210 -0.000134 0.000208 0.001400 -0.000032 6 C 0.382653 0.391655 0.234614 -0.049129 -0.043492 -0.082161 7 H 0.500971 -0.022577 -0.049120 0.003367 -0.001044 0.000963 8 H -0.022577 0.499268 -0.043498 -0.001045 0.002813 -0.000105 9 C -0.049120 -0.043498 5.462946 0.382647 0.391653 0.273801 10 H 0.003367 -0.001045 0.382647 0.500980 -0.022574 -0.045515 11 H -0.001044 0.002813 0.391653 -0.022574 0.499263 -0.049633 12 C 0.000963 -0.000105 0.273801 -0.045515 -0.049633 5.268857 13 C 0.000916 0.000182 -0.080087 0.000948 0.001785 0.544581 14 H 0.000209 0.001405 -0.040151 -0.000551 0.002211 0.398238 15 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051143 16 H 0.000061 0.000003 -0.001949 0.000058 0.002263 -0.054802 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000055 -0.000032 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000763 -0.000140 -0.000070 0.000056 7 H 0.000916 0.000209 -0.000010 0.000061 8 H 0.000182 0.001405 0.000000 0.000003 9 C -0.080087 -0.040151 0.002628 -0.001949 10 H 0.000948 -0.000551 -0.000059 0.000058 11 H 0.001785 0.002211 0.000055 0.002263 12 C 0.544581 0.398238 -0.051143 -0.054802 13 C 5.195546 -0.040981 0.396010 0.399801 14 H -0.040981 0.459312 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466157 -0.021669 16 H 0.399801 0.002310 -0.021669 0.469529 Mulliken charges: 1 1 C -0.419390 2 C -0.207476 3 H 0.204339 4 H 0.210220 5 H 0.220298 6 C -0.451945 7 H 0.228706 8 H 0.215217 9 C -0.451897 10 H 0.228731 11 H 0.215219 12 C -0.207453 13 C -0.419410 14 H 0.220284 15 H 0.210215 16 H 0.204341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004831 2 C 0.012822 6 C -0.008023 9 C -0.007946 12 C 0.012832 13 C -0.004854 APT charges: 1 1 C -0.143441 2 C 0.024159 3 H 0.036942 4 H 0.029284 5 H 0.011298 6 C 0.081281 7 H -0.018743 8 H -0.020746 9 C 0.081259 10 H -0.018770 11 H -0.020736 12 C 0.024163 13 C -0.143450 14 H 0.011287 15 H 0.029269 16 H 0.036943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077215 2 C 0.035456 6 C 0.041792 9 C 0.041753 12 C 0.035450 13 C -0.077237 Electronic spatial extent (au): = 910.2123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0003 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9005 YY= -36.1942 ZZ= -42.0926 XY= 0.0383 XZ= 1.6287 YZ= 0.2361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1619 YY= 2.8683 ZZ= -3.0302 XY= 0.0383 XZ= 1.6287 YZ= 0.2361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0093 YYY= 0.0005 ZZZ= 0.0034 XYY= -0.0005 XXY= 0.0075 XXZ= -0.0108 XZZ= -0.0052 YZZ= 0.0003 YYZ= 0.0015 XYZ= -0.0128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0745 YYYY= -93.2268 ZZZZ= -87.8463 XXXY= -3.8851 XXXZ= 36.2458 YYYX= 1.7137 YYYZ= 0.1173 ZZZX= 1.0264 ZZZY= 1.3293 XXYY= -183.1908 XXZZ= -217.8721 YYZZ= -33.4086 XXYZ= -1.2518 YYXZ= 0.6178 ZZXY= 0.2032 N-N= 2.130965882926D+02 E-N=-9.643681794710D+02 KE= 2.312828683168D+02 Exact polarizability: 85.793 10.684 54.910 11.168 2.512 32.644 Approx polarizability: 61.361 9.980 50.813 9.477 3.050 29.388 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 --- -1.4526 -0.7447 -0.0002 0.0004 0.0007 2.9754 Low frequencies --- 71.3870 85.7326 116.2757 Diagonal vibrational polarizability: 1.3856413 0.6882521 4.7866705 Diagonal vibrational hyperpolarizability: -0.0060199 -0.0488738 0.0609379 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 -- 71.3870 85.7326 116.2757 Red. masses -- 2.6550 2.7317 2.4548 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0091 0.0635 0.0000 Raman Activ -- 0.0001 0.0000 12.3546 Depolar (P) -- 0.7350 0.7485 0.7423 Depolar (U) -- 0.8473 0.8561 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 0.13 -0.02 -0.10 2 6 0.02 0.00 -0.10 0.06 0.00 0.04 0.03 0.04 0.12 3 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 0.24 -0.02 -0.27 4 1 -0.07 -0.05 0.24 0.01 0.33 0.12 0.11 -0.07 -0.11 5 1 0.06 0.00 -0.33 0.20 0.01 0.13 -0.06 0.04 0.29 6 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 0.06 0.09 0.10 7 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 0.18 0.25 -0.01 8 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 0.07 0.10 0.28 9 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 -0.06 -0.09 -0.10 10 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 -0.18 -0.25 0.01 11 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 -0.07 -0.10 -0.28 12 6 0.02 0.00 -0.10 0.06 0.00 0.04 -0.03 -0.04 -0.12 13 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 -0.13 0.02 0.10 14 1 0.06 0.00 -0.33 0.20 0.01 0.13 0.06 -0.04 -0.29 15 1 -0.07 -0.05 0.24 0.01 0.33 0.12 -0.11 0.07 0.11 16 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 -0.24 0.02 0.27 4 5 6 A A A Frequencies -- 248.8878 376.4744 444.7047 Red. masses -- 1.7816 2.5303 1.9622 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4342 0.0000 0.0000 Raman Activ -- 0.0000 11.2662 6.8868 Depolar (P) -- 0.7480 0.4791 0.5544 Depolar (U) -- 0.8559 0.6479 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.16 0.00 0.02 0.07 -0.05 0.04 2 6 -0.04 0.02 0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 3 1 0.16 -0.04 -0.27 0.12 0.00 0.28 0.37 -0.05 -0.02 4 1 -0.09 -0.10 0.27 0.21 -0.02 -0.17 -0.09 -0.29 0.15 5 1 -0.17 0.01 0.41 0.29 0.00 -0.28 -0.14 0.14 0.10 6 6 0.03 0.04 -0.14 0.06 -0.08 0.00 -0.07 0.03 -0.08 7 1 0.10 -0.05 -0.13 0.10 -0.22 0.04 -0.09 -0.18 0.01 8 1 0.04 0.03 -0.20 0.04 -0.09 -0.17 -0.23 0.04 -0.24 9 6 0.03 0.04 -0.14 -0.06 0.08 0.00 0.07 -0.03 0.08 10 1 0.10 -0.05 -0.13 -0.10 0.22 -0.04 0.09 0.18 -0.01 11 1 0.04 0.03 -0.20 -0.04 0.09 0.17 0.23 -0.04 0.24 12 6 -0.04 0.02 0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 13 6 0.01 -0.04 0.03 -0.16 0.00 -0.02 -0.07 0.05 -0.04 14 1 -0.17 0.01 0.41 -0.29 0.00 0.28 0.14 -0.14 -0.10 15 1 -0.09 -0.10 0.27 -0.21 0.02 0.17 0.09 0.29 -0.15 16 1 0.16 -0.04 -0.27 -0.12 0.00 -0.28 -0.37 0.06 0.02 7 8 9 A A A Frequencies -- 505.4931 682.2996 744.8123 Red. masses -- 1.9490 1.5750 1.4537 Frc consts -- 0.2934 0.4320 0.4751 IR Inten -- 2.7348 0.0001 32.9236 Raman Activ -- 0.0000 23.8480 0.0000 Depolar (P) -- 0.3740 0.5535 0.4820 Depolar (U) -- 0.5444 0.7126 0.6505 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 2 6 0.00 0.13 0.00 -0.09 0.04 0.10 0.04 0.02 -0.12 3 1 0.32 -0.03 0.18 -0.05 -0.01 0.31 0.15 0.01 -0.27 4 1 0.01 -0.26 -0.10 0.07 -0.08 -0.50 -0.14 -0.04 0.49 5 1 0.02 0.13 -0.10 -0.03 0.04 -0.21 -0.01 0.01 0.18 6 6 -0.10 -0.06 -0.01 -0.03 -0.02 0.06 -0.03 -0.03 0.05 7 1 -0.05 -0.28 0.06 0.08 -0.18 0.08 -0.16 0.14 0.03 8 1 -0.29 -0.06 -0.20 -0.10 -0.02 -0.10 -0.07 -0.01 0.21 9 6 -0.10 -0.06 -0.01 0.03 0.02 -0.06 -0.03 -0.03 0.05 10 1 -0.05 -0.28 0.06 -0.09 0.18 -0.08 -0.16 0.14 0.03 11 1 -0.29 -0.06 -0.20 0.10 0.02 0.10 -0.07 -0.01 0.21 12 6 0.00 0.13 0.00 0.09 -0.04 -0.10 0.04 0.02 -0.12 13 6 0.10 -0.03 0.02 0.03 0.01 0.03 0.01 0.01 0.02 14 1 0.02 0.13 -0.10 0.03 -0.04 0.21 -0.01 0.01 0.18 15 1 0.02 -0.26 -0.10 -0.07 0.08 0.50 -0.14 -0.04 0.48 16 1 0.32 -0.03 0.18 0.05 0.01 -0.31 0.15 0.01 -0.27 10 11 12 A A A Frequencies -- 854.5040 975.4598 1027.8892 Red. masses -- 1.2446 2.9020 1.7801 Frc consts -- 0.5354 1.6269 1.1081 IR Inten -- 5.0316 0.3722 0.0000 Raman Activ -- 0.0000 0.0000 9.7064 Depolar (P) -- 0.5270 0.7446 0.2246 Depolar (U) -- 0.6902 0.8536 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 2 6 0.00 0.01 0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 3 1 0.09 0.01 0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 4 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 5 1 0.08 0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.06 -0.03 6 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 7 1 0.15 0.38 -0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 8 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 9 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 10 1 0.15 0.38 -0.28 0.25 -0.06 0.02 0.08 0.04 0.02 11 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 12 6 0.00 0.01 0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 13 6 0.02 0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 14 1 0.08 0.01 0.00 -0.04 0.12 -0.01 0.18 0.06 0.03 15 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 16 1 0.09 0.01 0.07 0.25 0.01 0.05 0.34 0.03 0.05 13 14 15 A A A Frequencies -- 1050.3002 1095.1053 1112.1403 Red. masses -- 2.8423 1.6671 1.2406 Frc consts -- 1.8474 1.1779 0.9041 IR Inten -- 0.0000 0.0000 153.0206 Raman Activ -- 14.3258 9.5095 0.0000 Depolar (P) -- 0.5896 0.2236 0.6325 Depolar (U) -- 0.7418 0.3655 0.7749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 -0.03 0.00 0.10 2 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 -0.01 3 1 -0.12 -0.02 -0.03 -0.20 -0.02 0.05 0.15 0.00 -0.56 4 1 -0.06 0.00 0.01 -0.04 0.12 0.43 0.10 0.01 -0.31 5 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 0.05 0.00 -0.22 6 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 7 1 0.41 -0.19 -0.05 0.12 -0.26 0.21 0.00 -0.01 0.01 8 1 0.16 0.07 -0.31 -0.21 0.01 -0.12 -0.02 0.00 0.00 9 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 10 1 -0.41 0.19 0.05 -0.12 0.26 -0.21 0.00 -0.01 0.01 11 1 -0.16 -0.07 0.31 0.21 -0.01 0.12 -0.02 0.00 0.00 12 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 -0.01 13 6 0.05 0.02 0.02 -0.02 0.03 0.05 -0.03 0.00 0.10 14 1 0.21 -0.05 0.11 0.16 -0.01 0.08 0.05 0.00 -0.22 15 1 0.06 0.00 -0.01 0.04 -0.12 -0.43 0.10 0.01 -0.31 16 1 0.12 0.02 0.03 0.20 0.02 -0.06 0.15 0.00 -0.56 16 17 18 A A A Frequencies -- 1113.6994 1160.2262 1175.0452 Red. masses -- 1.2589 1.1755 1.3866 Frc consts -- 0.9200 0.9323 1.1280 IR Inten -- 0.0001 1.9308 0.0046 Raman Activ -- 4.6030 0.0000 18.2038 Depolar (P) -- 0.5578 0.7486 0.6272 Depolar (U) -- 0.7161 0.8562 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.09 0.03 -0.03 -0.04 -0.02 -0.01 0.06 2 6 0.00 -0.01 0.02 -0.03 0.03 0.05 0.03 0.01 -0.10 3 1 -0.12 0.01 0.58 -0.15 -0.02 -0.15 -0.06 -0.01 0.08 4 1 -0.07 -0.03 0.18 0.00 0.13 0.35 0.11 0.02 -0.35 5 1 -0.02 -0.01 0.28 -0.07 0.03 -0.48 -0.20 0.01 0.55 6 6 0.00 0.00 -0.05 0.02 -0.01 0.01 0.01 0.00 0.05 7 1 -0.04 0.09 -0.07 0.19 -0.05 -0.04 0.03 -0.06 0.07 8 1 0.07 0.00 0.02 -0.16 0.01 0.06 -0.02 -0.01 -0.05 9 6 0.00 0.00 0.05 0.02 -0.01 0.01 -0.01 0.00 -0.05 10 1 0.04 -0.09 0.07 0.19 -0.05 -0.04 -0.02 0.06 -0.07 11 1 -0.07 0.00 -0.02 -0.16 0.01 0.06 0.01 0.01 0.06 12 6 0.00 0.01 -0.02 -0.03 0.03 0.05 -0.03 -0.01 0.10 13 6 -0.03 -0.01 0.09 0.03 -0.03 -0.04 0.02 0.00 -0.05 14 1 0.02 0.01 -0.28 -0.07 0.03 -0.48 0.19 -0.01 -0.54 15 1 0.07 0.03 -0.18 0.00 0.14 0.35 -0.10 -0.01 0.34 16 1 0.12 -0.01 -0.58 -0.15 -0.02 -0.15 0.04 0.00 -0.08 19 20 21 A A A Frequencies -- 1177.2488 1305.5495 1377.4354 Red. masses -- 1.2544 1.9288 1.3246 Frc consts -- 1.0243 1.9370 1.4807 IR Inten -- 9.6389 0.0000 1.7996 Raman Activ -- 0.0090 4.8401 0.0000 Depolar (P) -- 0.6158 0.7367 0.7494 Depolar (U) -- 0.7622 0.8484 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 2 6 0.01 -0.05 0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 3 1 0.28 0.03 -0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 4 1 -0.20 -0.20 0.15 0.21 0.26 0.05 -0.13 -0.15 -0.02 5 1 0.38 -0.04 -0.24 -0.30 0.11 -0.08 0.08 -0.06 0.08 6 6 -0.03 0.02 -0.01 0.01 -0.14 -0.02 -0.02 0.06 0.03 7 1 -0.16 0.02 0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 8 1 0.24 -0.01 -0.10 0.16 -0.13 0.27 -0.40 0.09 -0.02 9 6 -0.03 0.02 -0.01 -0.01 0.14 0.02 -0.02 0.06 0.03 10 1 -0.16 0.03 0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 11 1 0.24 -0.01 -0.09 -0.16 0.13 -0.27 -0.40 0.09 -0.02 12 6 0.01 -0.05 0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 13 6 -0.02 0.05 -0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 14 1 0.39 -0.05 -0.26 0.30 -0.11 0.08 0.08 -0.06 0.08 15 1 -0.20 -0.20 0.16 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 16 1 0.28 0.03 -0.01 0.27 0.04 0.07 0.10 0.01 0.01 22 23 24 A A A Frequencies -- 1429.7326 1443.4467 1469.5925 Red. masses -- 1.2820 1.1096 1.2537 Frc consts -- 1.5440 1.3621 1.5953 IR Inten -- 0.3797 0.0000 1.1960 Raman Activ -- 0.0000 75.1544 0.0001 Depolar (P) -- 0.7241 0.5869 0.7462 Depolar (U) -- 0.8399 0.7397 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 2 6 -0.02 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 3 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 4 1 0.05 0.08 0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 5 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 6 6 -0.08 -0.01 0.05 0.02 0.02 0.03 0.02 0.01 -0.01 7 1 0.42 -0.03 -0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 8 1 0.47 -0.07 -0.14 0.37 -0.02 -0.17 -0.17 0.04 0.02 9 6 -0.08 -0.01 0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 10 1 0.42 -0.03 -0.12 0.43 0.01 -0.20 -0.09 0.02 0.03 11 1 0.47 -0.07 -0.14 -0.37 0.02 0.17 -0.17 0.04 0.03 12 6 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 13 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 14 1 0.14 0.04 0.07 0.26 0.02 0.10 0.56 0.08 0.15 15 1 0.05 0.08 0.05 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 16 1 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 25 26 27 A A A Frequencies -- 1471.1828 1497.6366 1613.8013 Red. masses -- 1.2665 1.3061 1.1759 Frc consts -- 1.6151 1.7260 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3436 9.9244 42.4677 Depolar (P) -- 0.2650 0.5648 0.4638 Depolar (U) -- 0.4190 0.7219 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 2 6 0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.08 -0.02 -0.03 3 1 0.26 0.07 0.07 0.05 0.00 -0.02 0.41 -0.01 0.12 4 1 -0.03 -0.03 -0.01 0.03 0.06 0.03 0.22 0.42 0.07 5 1 -0.52 -0.08 -0.14 0.04 0.00 0.00 0.18 -0.02 0.06 6 6 -0.02 -0.03 -0.02 -0.11 0.03 0.02 0.02 0.01 -0.01 7 1 0.24 0.01 -0.12 0.41 0.00 -0.16 0.05 -0.14 0.04 8 1 -0.18 -0.01 0.11 0.48 -0.04 -0.23 -0.06 0.02 0.14 9 6 0.02 0.03 0.02 0.11 -0.03 -0.02 -0.02 -0.01 0.01 10 1 -0.24 -0.01 0.12 -0.41 0.00 0.16 -0.05 0.14 -0.04 11 1 0.18 0.01 -0.11 -0.48 0.04 0.23 0.06 -0.02 -0.14 12 6 -0.02 0.07 0.00 0.01 0.00 0.02 0.08 0.02 0.02 13 6 -0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 14 1 0.52 0.08 0.14 -0.04 0.00 0.00 -0.18 0.02 -0.06 15 1 0.03 0.03 0.01 -0.03 -0.06 -0.03 -0.22 -0.42 -0.06 16 1 -0.26 -0.07 -0.07 -0.05 0.00 0.02 -0.40 0.01 -0.12 28 29 30 A A A Frequencies -- 1617.2388 1647.0945 1656.2281 Red. masses -- 1.1808 1.0889 1.0989 Frc consts -- 1.8195 1.7405 1.7760 IR Inten -- 2.6999 0.0001 12.6726 Raman Activ -- 0.0003 22.3475 0.0001 Depolar (P) -- 0.5000 0.7448 0.7483 Depolar (U) -- 0.6666 0.8537 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 3 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 4 1 -0.22 -0.43 -0.06 -0.05 -0.10 -0.02 0.03 0.07 0.01 5 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 6 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.04 0.05 7 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 8 1 0.08 -0.02 -0.09 0.21 0.03 0.44 -0.18 -0.04 -0.46 9 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.03 0.05 10 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 -0.01 0.47 -0.15 11 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 12 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.20 0.02 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 15 1 -0.22 -0.43 -0.06 0.05 0.10 0.02 0.03 0.07 0.01 16 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 31 32 33 A A A Frequencies -- 1855.5867 1858.0994 3198.8591 Red. masses -- 4.0004 4.0478 1.0573 Frc consts -- 8.1154 8.2339 6.3746 IR Inten -- 0.0001 16.8653 0.0001 Raman Activ -- 55.9323 0.0003 141.7064 Depolar (P) -- 0.1643 0.2029 0.1437 Depolar (U) -- 0.2823 0.3373 0.2513 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.12 0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 2 6 -0.24 -0.10 -0.07 0.24 0.10 0.07 0.00 0.00 0.00 3 1 -0.33 0.17 -0.09 0.32 -0.16 0.09 0.00 0.01 0.00 4 1 0.02 -0.34 0.01 -0.02 0.33 -0.01 0.00 0.00 0.00 5 1 0.24 -0.13 0.07 -0.25 0.13 -0.07 0.00 -0.01 0.00 6 6 0.03 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.02 -0.04 7 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 0.18 0.20 0.50 8 1 -0.10 0.01 -0.02 0.12 -0.02 0.00 -0.04 -0.42 0.01 9 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 10 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.20 -0.50 11 1 0.10 -0.01 0.02 0.12 -0.02 0.00 0.04 0.42 -0.01 12 6 0.24 0.10 0.07 0.24 0.10 0.07 0.00 0.00 0.00 13 6 -0.21 -0.12 -0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 14 1 -0.24 0.13 -0.07 -0.25 0.13 -0.07 0.00 0.01 0.00 15 1 -0.02 0.34 -0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 16 1 0.32 -0.17 0.09 0.32 -0.17 0.09 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3206.1508 3228.9955 3253.2226 Red. masses -- 1.0580 1.1027 1.1048 Frc consts -- 6.4075 6.7737 6.8890 IR Inten -- 48.1902 0.0000 24.0834 Raman Activ -- 0.0005 111.3611 0.0001 Depolar (P) -- 0.1484 0.7449 0.7219 Depolar (U) -- 0.2584 0.8538 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 5 1 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 6 6 -0.01 0.02 -0.04 0.01 0.06 0.03 -0.02 -0.06 -0.03 7 1 0.17 0.19 0.47 -0.13 -0.13 -0.37 0.14 0.15 0.40 8 1 -0.05 -0.46 0.02 -0.05 -0.56 0.04 0.05 0.52 -0.04 9 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.03 -0.02 -0.06 -0.03 10 1 0.16 0.19 0.47 0.13 0.13 0.37 0.14 0.15 0.40 11 1 -0.05 -0.46 0.02 0.05 0.56 -0.04 0.05 0.52 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 15 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 3302.9192 3304.1669 3315.8569 Red. masses -- 1.0706 1.0694 1.0844 Frc consts -- 6.8812 6.8791 7.0247 IR Inten -- 0.0086 41.4470 9.7628 Raman Activ -- 48.9055 0.0106 50.5666 Depolar (P) -- 0.6407 0.4831 0.1518 Depolar (U) -- 0.7810 0.6514 0.2636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 3 1 0.00 0.29 0.00 0.00 0.32 0.00 0.00 0.20 0.00 4 1 0.29 -0.16 0.08 0.31 -0.17 0.09 0.09 -0.05 0.03 5 1 -0.01 0.53 0.00 -0.01 0.51 0.00 0.00 -0.21 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.03 0.02 0.02 0.06 -0.01 -0.01 -0.02 8 1 0.00 0.04 0.00 0.01 0.11 -0.01 -0.01 -0.04 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 -0.02 -0.02 -0.05 11 1 0.00 -0.05 0.00 0.01 0.11 -0.01 0.00 -0.05 0.00 12 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.01 0.05 0.00 13 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 14 1 0.01 -0.54 0.00 -0.01 0.50 0.00 0.01 -0.59 0.00 15 1 -0.30 0.17 -0.09 0.30 -0.17 0.09 0.31 -0.18 0.09 16 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.01 0.63 0.00 40 41 42 A A A Frequencies -- 3315.8705 3385.4135 3385.4642 Red. masses -- 1.0837 1.1139 1.1139 Frc consts -- 7.0203 7.5218 7.5220 IR Inten -- 2.4347 0.1197 45.1731 Raman Activ -- 202.9409 153.2400 0.4046 Depolar (P) -- 0.1523 0.5933 0.5965 Depolar (U) -- 0.2644 0.7447 0.7473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.01 -0.04 0.06 -0.01 -0.04 0.05 -0.01 2 6 0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 1 0.01 0.64 0.00 -0.02 -0.45 -0.01 -0.01 -0.40 0.00 4 1 0.32 -0.18 0.09 0.49 -0.26 0.14 0.44 -0.23 0.13 5 1 0.01 -0.58 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.01 0.01 0.00 0.04 -0.05 0.01 -0.04 0.06 -0.01 14 1 0.00 0.18 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 15 1 -0.12 0.07 -0.03 -0.44 0.23 -0.13 0.49 -0.26 0.14 16 1 0.00 -0.22 0.00 0.01 0.40 0.00 -0.02 -0.45 0.00 ------------------- - Thermochemistry - ------------------- Temperature 0.001 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 113.494151323.161341340.06625 X 0.99998 0.00414 0.00571 Y -0.00386 0.99887 -0.04740 Z -0.00590 0.04737 0.99886 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76316 0.06546 0.06463 Rotational constants (GHZ): 15.90162 1.36396 1.34676 Zero-point vibrational energy 401689.4 (Joules/Mol) 96.00608 (Kcal/Mol) Vibrational temperatures: 102.71 123.35 167.29 358.09 541.66 (Kelvin) 639.83 727.29 981.68 1071.62 1229.44 1403.47 1478.90 1511.15 1575.61 1600.12 1602.36 1669.30 1690.63 1693.80 1878.39 1981.82 2057.06 2076.80 2114.41 2116.70 2154.76 2321.90 2326.84 2369.80 2382.94 2669.77 2673.39 4602.44 4612.93 4645.80 4680.66 4752.16 4753.95 4770.77 4770.79 4870.85 4870.92 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.152995 Thermal correction to Enthalpy= 0.152995 Thermal correction to Gibbs Free Energy= 0.152995 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.539540 Sum of electronic and thermal Enthalpies= -231.539540 Sum of electronic and thermal Free Energies= -231.539540 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.006 5.962 -34.268 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -23.494 Rotational 0.000 2.981 -10.774 Vibrational 96.006 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -9.226239 -21.244201 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-06 -6.220290 -14.322746 Rotational 0.986394D-03 -3.005950 -6.921455 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005706 -0.000005426 0.000007712 2 6 0.000002037 0.000007452 0.000010144 3 1 -0.000001233 0.000000163 -0.000003682 4 1 -0.000000025 0.000001342 -0.000000820 5 1 -0.000002435 -0.000000396 -0.000007417 6 6 0.000006599 -0.000008970 -0.000010400 7 1 0.000000862 -0.000000426 0.000004168 8 1 -0.000005780 -0.000003481 -0.000005318 9 6 -0.000001089 0.000002350 0.000001805 10 1 0.000004228 0.000001787 -0.000004175 11 1 0.000004369 0.000005532 0.000001336 12 6 -0.000006874 -0.000002440 0.000010795 13 6 -0.000003366 0.000008327 0.000012331 14 1 -0.000001133 -0.000001601 -0.000007555 15 1 -0.000001378 -0.000002295 -0.000004273 16 1 -0.000000488 -0.000001917 -0.000004651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012331 RMS 0.000005207 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014927 RMS 0.000004063 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 --- 0.00208 0.00215 0.00312 0.02431 0.02440 Eigenvalues --- 0.03691 0.03715 0.04582 0.05120 0.05214 Eigenvalues --- 0.05224 0.05267 0.05357 0.08890 0.09236 Eigenvalues --- 0.12186 0.12766 0.12842 0.13669 0.14035 Eigenvalues --- 0.15070 0.15758 0.16512 0.18825 0.20197 Eigenvalues --- 0.20306 0.24612 0.28988 0.32237 0.33774 Eigenvalues --- 0.36414 0.36689 0.37399 0.37620 0.38871 Eigenvalues --- 0.38891 0.39513 0.39524 0.39953 0.39961 Eigenvalues --- 0.74218 0.74255 Angle between quadratic step and forces= 73.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083075 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R2 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R3 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R4 2.03511 0.00000 0.00000 0.00001 0.00001 2.03511 R5 2.85140 0.00000 0.00000 -0.00001 -0.00001 2.85138 R6 2.05138 0.00000 0.00000 0.00002 0.00002 2.05140 R7 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R8 2.93458 0.00000 0.00000 -0.00002 -0.00002 2.93457 R9 2.05139 0.00001 0.00000 0.00001 0.00001 2.05140 R10 2.04991 -0.00001 0.00000 -0.00001 -0.00001 2.04990 R11 2.85135 0.00001 0.00000 0.00004 0.00004 2.85138 R12 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R13 2.03512 0.00000 0.00000 -0.00001 -0.00001 2.03511 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 A1 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A2 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A3 2.02998 0.00000 0.00000 0.00000 0.00000 2.02997 A4 2.08878 0.00000 0.00000 -0.00002 -0.00002 2.08876 A5 2.17829 0.00001 0.00000 0.00005 0.00005 2.17834 A6 2.01597 0.00000 0.00000 -0.00003 -0.00003 2.01594 A7 1.91949 -0.00001 0.00000 -0.00005 -0.00005 1.91944 A8 1.91933 0.00000 0.00000 0.00001 0.00001 1.91934 A9 1.94327 0.00001 0.00000 0.00010 0.00010 1.94337 A10 1.88000 0.00000 0.00000 -0.00002 -0.00002 1.87999 A11 1.89093 0.00000 0.00000 -0.00002 -0.00002 1.89091 A12 1.90950 -0.00001 0.00000 -0.00004 -0.00004 1.90946 A13 1.89089 0.00000 0.00000 0.00002 0.00002 1.89091 A14 1.90950 -0.00001 0.00000 -0.00004 -0.00004 1.90946 A15 1.94337 0.00000 0.00000 0.00000 0.00000 1.94337 A16 1.87998 0.00000 0.00000 0.00000 0.00000 1.87999 A17 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A18 1.91933 0.00000 0.00000 0.00001 0.00001 1.91934 A19 2.17833 0.00001 0.00000 0.00002 0.00002 2.17834 A20 2.01596 0.00000 0.00000 -0.00002 -0.00002 2.01594 A21 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A22 2.12697 0.00000 0.00000 0.00002 0.00002 2.12699 A23 2.12624 0.00000 0.00000 -0.00002 -0.00002 2.12622 A24 2.02998 0.00000 0.00000 0.00000 0.00000 2.02997 D1 -3.14119 0.00000 0.00000 -0.00013 -0.00013 -3.14132 D2 0.01928 0.00000 0.00000 -0.00019 -0.00019 0.01909 D3 -0.00308 0.00000 0.00000 -0.00004 -0.00004 -0.00313 D4 -3.12580 0.00000 0.00000 -0.00011 -0.00011 -3.12590 D5 -2.18711 0.00000 0.00000 0.00133 0.00133 -2.18577 D6 -0.11952 0.00000 0.00000 0.00129 0.00129 -0.11823 D7 1.99990 0.00000 0.00000 0.00133 0.00133 2.00123 D8 0.97266 0.00000 0.00000 0.00127 0.00127 0.97393 D9 3.04024 0.00000 0.00000 0.00123 0.00123 3.04148 D10 -1.12352 0.00000 0.00000 0.00127 0.00127 -1.12225 D11 -1.02865 0.00000 0.00000 0.00001 0.00001 -1.02863 D12 1.01638 0.00000 0.00000 0.00001 0.00001 1.01639 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D15 -1.09659 0.00000 0.00000 0.00002 0.00002 -1.09657 D16 1.02863 0.00000 0.00000 0.00001 0.00001 1.02863 D17 1.09649 0.00000 0.00000 0.00008 0.00008 1.09657 D18 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D19 -1.01645 0.00000 0.00000 0.00006 0.00006 -1.01639 D20 -2.00191 0.00000 0.00000 0.00069 0.00069 -2.00123 D21 1.12148 0.00001 0.00000 0.00077 0.00077 1.12225 D22 2.18511 0.00000 0.00000 0.00066 0.00066 2.18577 D23 -0.97467 0.00000 0.00000 0.00074 0.00074 -0.97393 D24 0.11758 0.00000 0.00000 0.00065 0.00065 0.11823 D25 -3.04221 0.00000 0.00000 0.00073 0.00073 -3.04148 D26 3.12583 0.00001 0.00000 0.00008 0.00008 3.12590 D27 -0.01902 0.00000 0.00000 -0.00007 -0.00007 -0.01909 D28 0.00313 0.00000 0.00000 -0.00001 -0.00001 0.00313 D29 3.14147 -0.00001 0.00000 -0.00015 -0.00015 3.14132 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003229 0.001800 NO RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-1.721331D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C6H10|FV611|16-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||1,5 -hexadiene (anti2) - Optimisation - 0K||0,1|C,2.955951,0.219022,-0.147 228|C,1.870265,-0.454254,0.16937|H,2.974343,1.293491,-0.15494|H,3.8726 ,-0.274365,-0.408882|H,1.890661,-1.530988,0.166219|C,0.543959,0.169448 ,0.528072|H,0.209959,-0.198549,1.493179|H,0.649449,1.246403,0.603932|C ,-0.543727,-0.169389,-0.527234|H,-0.209698,0.198648,-1.492319|H,-0.649 168,-1.246347,-0.603149|C,-1.870074,0.454244,-0.168672|C,-2.956361,-0. 219077,0.145757|H,-1.889991,1.530986,-0.163646|H,-3.873025,0.274294,0. 407393|H,-2.975205,-1.293545,0.151817||Version=EM64W-G09RevD.01|State= 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 15:12:50 2014.