Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4976. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Optimizi Default route: MaxDisk=10GB -------------------------------------- # opt freq rhf/3-21g geom=connectivity -------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.06415 1.0272 0.45496 H -2.60968 1.83997 0.01468 H -1.98496 1.0321 1.52699 C -1.51885 0.07998 -0.27772 C -0.73298 -1.08814 0.26232 H -1.61487 0.11272 -1.35029 H -1.2109 -2.01523 -0.04285 H -0.72811 -1.06467 1.34695 C 2.06868 1.01808 -0.45489 H 2.6178 1.8284 -0.01455 H 1.98951 1.02341 -1.52691 C 1.51919 0.07323 0.27772 C 0.72815 -1.09135 -0.26241 H 1.61536 0.10546 1.3503 H 1.20197 -2.02057 0.0427 H 0.72339 -1.06779 -1.34703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 estimate D2E/DX2 ! ! R2 R(1,3) 1.075 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.5079 estimate D2E/DX2 ! ! R5 R(4,6) 1.0774 estimate D2E/DX2 ! ! R6 R(5,7) 1.0868 estimate D2E/DX2 ! ! R7 R(5,8) 1.0849 estimate D2E/DX2 ! ! R8 R(5,13) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.075 estimate D2E/DX2 ! ! R11 R(9,12) 1.3158 estimate D2E/DX2 ! ! R12 R(12,13) 1.5079 estimate D2E/DX2 ! ! R13 R(12,14) 1.0774 estimate D2E/DX2 ! ! R14 R(13,15) 1.0868 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3001 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8254 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8742 estimate D2E/DX2 ! ! A4 A(1,4,5) 125.0449 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.7052 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2484 estimate D2E/DX2 ! ! A7 A(4,5,7) 109.3343 estimate D2E/DX2 ! ! A8 A(4,5,8) 110.0988 estimate D2E/DX2 ! ! A9 A(4,5,13) 111.7809 estimate D2E/DX2 ! ! A10 A(7,5,8) 107.5275 estimate D2E/DX2 ! ! A11 A(7,5,13) 108.4945 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4956 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8255 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8741 estimate D2E/DX2 ! ! A16 A(9,12,13) 125.0449 estimate D2E/DX2 ! ! A17 A(9,12,14) 119.7051 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.2484 estimate D2E/DX2 ! ! A19 A(5,13,12) 111.7809 estimate D2E/DX2 ! ! A20 A(5,13,15) 108.4945 estimate D2E/DX2 ! ! A21 A(5,13,16) 109.4956 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.3343 estimate D2E/DX2 ! ! A23 A(12,13,16) 110.0987 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.5276 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.6638 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.1322 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1014 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.6329 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 121.0194 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 3.0985 estimate D2E/DX2 ! ! D7 D(1,4,5,13) -118.8337 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -59.4305 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -177.3513 estimate D2E/DX2 ! ! D10 D(6,4,5,13) 60.7165 estimate D2E/DX2 ! ! D11 D(4,5,13,12) 67.1914 estimate D2E/DX2 ! ! D12 D(4,5,13,15) -172.171 estimate D2E/DX2 ! ! D13 D(4,5,13,16) -55.0867 estimate D2E/DX2 ! ! D14 D(7,5,13,12) -172.171 estimate D2E/DX2 ! ! D15 D(7,5,13,15) -51.5334 estimate D2E/DX2 ! ! D16 D(7,5,13,16) 65.5508 estimate D2E/DX2 ! ! D17 D(8,5,13,12) -55.0868 estimate D2E/DX2 ! ! D18 D(8,5,13,15) 65.5508 estimate D2E/DX2 ! ! D19 D(8,5,13,16) -177.365 estimate D2E/DX2 ! ! D20 D(10,9,12,13) 179.6638 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.1322 estimate D2E/DX2 ! ! D22 D(11,9,12,13) -0.1014 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.633 estimate D2E/DX2 ! ! D24 D(9,12,13,5) -118.8337 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 121.0194 estimate D2E/DX2 ! ! D26 D(9,12,13,16) 3.0985 estimate D2E/DX2 ! ! D27 D(14,12,13,5) 60.7165 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -59.4305 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -177.3514 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 -2.064149 1.027199 0.454964 2 1 0 -2.609675 1.839971 0.014682 3 1 0 -1.984958 1.032099 1.526990 4 6 0 -1.518853 0.079976 -0.277718 5 6 0 -0.732975 -1.088136 0.262324 6 1 0 -1.614873 0.112716 -1.350291 7 1 0 -1.210904 -2.015226 -0.042850 8 1 0 -0.728111 -1.064673 1.346947 9 6 0 2.068678 1.018082 -0.454887 10 1 0 2.617797 1.828397 -0.014545 11 1 0 1.989510 1.023413 -1.526913 12 6 0 1.519192 0.073228 0.277723 13 6 0 0.728149 -1.091352 -0.262406 14 1 0 1.615356 0.105462 1.350299 15 1 0 1.201968 -2.020572 0.042699 16 1 0 0.723389 -1.067786 -1.347027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074958 1.824830 0.000000 4 C 1.315828 2.091165 2.093027 0.000000 5 C 2.506746 3.486709 2.768075 1.507891 0.000000 6 H 2.072938 2.415821 3.043185 1.077360 2.195522 7 H 3.198780 4.101514 3.514221 2.130696 1.086758 8 H 2.637529 3.708392 2.451231 2.138932 1.084888 9 C 4.231805 4.773152 4.512205 3.712386 3.577682 10 H 4.773152 5.227567 4.918920 4.498679 4.450898 11 H 4.512206 4.918921 5.012264 3.841767 3.882259 12 C 3.712386 4.498679 3.841766 3.088410 2.534020 13 C 3.577682 4.450899 3.882259 2.534021 1.552493 14 H 3.897433 4.758496 3.721846 3.531905 2.850092 15 H 4.486245 5.425237 4.656009 3.452222 2.159092 16 H 3.925112 4.628025 4.472654 2.736499 2.170581 6 7 8 9 10 6 H 0.000000 7 H 2.529966 0.000000 8 H 3.073709 1.751621 0.000000 9 C 3.897433 4.486245 3.925112 0.000000 10 H 4.758495 5.425236 4.628025 1.073333 0.000000 11 H 3.721846 4.656009 4.472655 1.074958 1.824829 12 C 3.531905 3.452221 2.736499 1.315827 2.091165 13 C 2.850092 2.159091 2.170581 2.506747 3.486709 14 H 4.210418 3.798148 2.619363 2.072938 2.415821 15 H 3.798149 2.414394 2.517938 3.198780 4.101513 16 H 2.619363 2.517938 3.060124 2.637529 3.708391 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768075 1.507891 0.000000 14 H 3.043185 1.077361 2.195522 0.000000 15 H 3.514221 2.130696 1.086758 2.529966 0.000000 16 H 2.451231 2.138931 1.084887 3.073708 1.751621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819147 1.950908 -1.025082 2 1 0 0.484449 2.568497 -1.836628 3 1 0 1.859453 1.680218 -1.030198 4 6 0 0.000000 1.544205 -0.079042 5 6 0 0.389477 0.671466 1.087307 6 1 0 -1.037804 1.831630 -0.111529 7 1 0 0.174898 1.194460 2.015464 8 1 0 1.455548 0.471666 1.063793 9 6 0 -0.819147 -1.950908 -1.025082 10 1 0 -0.484449 -2.568497 -1.836628 11 1 0 -1.859453 -1.680218 -1.030198 12 6 0 0.000000 -1.544205 -0.079042 13 6 0 -0.389477 -0.671466 1.087307 14 1 0 1.037804 -1.831630 -0.111529 15 1 0 -0.174898 -1.194460 2.015464 16 1 0 -1.455548 -0.471666 1.063793 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326330 2.2748436 1.8233953 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2356191805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691578785 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185862 0.396277 0.399826 0.548311 -0.078620 -0.040426 2 H 0.396277 0.467699 -0.021811 -0.051179 0.002621 -0.002170 3 H 0.399826 -0.021811 0.471516 -0.054759 -0.002003 0.002328 4 C 0.548311 -0.051179 -0.054759 5.267897 0.268845 0.398272 5 C -0.078620 0.002621 -0.002003 0.268845 5.459646 -0.041344 6 H -0.040426 -0.002170 0.002328 0.398272 -0.041344 0.462423 7 H 0.000915 -0.000063 0.000067 -0.048455 0.387635 -0.000441 8 H 0.001887 0.000054 0.002350 -0.049950 0.391173 0.002264 9 C -0.000011 0.000009 0.000002 0.000818 0.000742 0.000025 10 H 0.000009 0.000000 0.000000 0.000007 -0.000071 0.000000 11 H 0.000002 0.000000 0.000000 0.000060 -0.000006 0.000032 12 C 0.000818 0.000007 0.000060 0.001074 -0.091709 0.000144 13 C 0.000742 -0.000071 -0.000006 -0.091709 0.246644 -0.000211 14 H 0.000025 0.000000 0.000032 0.000144 -0.000211 0.000013 15 H -0.000048 0.000001 0.000000 0.003914 -0.044728 -0.000032 16 H 0.000118 0.000000 0.000006 -0.001501 -0.041275 0.001932 7 8 9 10 11 12 1 C 0.000915 0.001887 -0.000011 0.000009 0.000002 0.000818 2 H -0.000063 0.000054 0.000009 0.000000 0.000000 0.000007 3 H 0.000067 0.002350 0.000002 0.000000 0.000000 0.000060 4 C -0.048455 -0.049950 0.000818 0.000007 0.000060 0.001074 5 C 0.387635 0.391173 0.000742 -0.000071 -0.000006 -0.091709 6 H -0.000441 0.002264 0.000025 0.000000 0.000032 0.000144 7 H 0.504488 -0.023300 -0.000048 0.000001 0.000000 0.003914 8 H -0.023300 0.500306 0.000118 0.000000 0.000006 -0.001501 9 C -0.000048 0.000118 5.185862 0.396277 0.399826 0.548311 10 H 0.000001 0.000000 0.396277 0.467699 -0.021811 -0.051179 11 H 0.000000 0.000006 0.399826 -0.021811 0.471516 -0.054759 12 C 0.003914 -0.001501 0.548311 -0.051179 -0.054759 5.267897 13 C -0.044728 -0.041275 -0.078620 0.002621 -0.002003 0.268845 14 H -0.000032 0.001932 -0.040426 -0.002170 0.002328 0.398272 15 H -0.001539 -0.000989 0.000915 -0.000063 0.000067 -0.048455 16 H -0.000989 0.002894 0.001887 0.000054 0.002350 -0.049950 13 14 15 16 1 C 0.000742 0.000025 -0.000048 0.000118 2 H -0.000071 0.000000 0.000001 0.000000 3 H -0.000006 0.000032 0.000000 0.000006 4 C -0.091709 0.000144 0.003914 -0.001501 5 C 0.246644 -0.000211 -0.044728 -0.041275 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.044728 -0.000032 -0.001539 -0.000989 8 H -0.041275 0.001932 -0.000989 0.002894 9 C -0.078620 -0.040426 0.000915 0.001887 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268845 0.398272 -0.048455 -0.049950 13 C 5.459646 -0.041344 0.387635 0.391173 14 H -0.041344 0.462423 -0.000441 0.002264 15 H 0.387635 -0.000441 0.504488 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500306 Mulliken charges: 1 1 C -0.415687 2 H 0.208625 3 H 0.202393 4 C -0.191791 5 C -0.457339 6 H 0.217192 7 H 0.222575 8 H 0.214034 9 C -0.415687 10 H 0.208625 11 H 0.202393 12 C -0.191791 13 C -0.457339 14 H 0.217192 15 H 0.222575 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004670 4 C 0.025401 5 C -0.020731 9 C -0.004670 12 C 0.025401 13 C -0.020731 Electronic spatial extent (au): = 723.6972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7114 YY= -41.5574 ZZ= -38.1959 XY= -1.5463 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1102 YY= -2.7358 ZZ= 0.6256 XY= -1.5463 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8839 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6192 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.0384 XYZ= -2.0233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.8118 YYYY= -632.4043 ZZZZ= -258.8032 XXXY= -72.9560 XXXZ= 0.0000 YYYX= -92.1138 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -123.1457 XXZZ= -69.3218 YYZZ= -125.4267 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -22.9378 N-N= 2.192356191805D+02 E-N=-9.767325278104D+02 KE= 2.312753269066D+02 Symmetry A KE= 1.166859150990D+02 Symmetry B KE= 1.145894118077D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028250 -0.000378545 0.000027055 2 1 -0.000012397 -0.000007883 0.000029112 3 1 -0.000039851 -0.000076123 -0.000339998 4 6 -0.000154199 0.000371243 0.000099406 5 6 -0.000016604 -0.000000140 -0.000030710 6 1 0.000028443 0.000063910 0.000328590 7 1 0.000015105 0.000029690 -0.000000545 8 1 -0.000009154 -0.000001673 -0.000040280 9 6 0.000026573 -0.000378665 -0.000027084 10 1 0.000012362 -0.000007935 -0.000029112 11 1 0.000039513 -0.000076325 0.000339992 12 6 0.000155841 0.000370564 -0.000099378 13 6 0.000016603 -0.000000216 0.000030710 14 1 -0.000028159 0.000064060 -0.000328585 15 1 -0.000014973 0.000029756 0.000000547 16 1 0.000009146 -0.000001717 0.000040280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378665 RMS 0.000152378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772625 RMS 0.000213878 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 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23290594D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651356 RMS(Int)= 0.00022605 Iteration 2 RMS(Cart)= 0.00033105 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 1.30D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R2 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R3 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R4 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R5 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R7 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R10 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R13 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R14 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A2 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A3 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A4 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A5 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A6 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A9 1.95095 0.00077 0.00000 0.00386 0.00386 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A12 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A13 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A14 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A15 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A16 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A17 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A18 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95095 0.00077 0.00000 0.00386 0.00386 1.95480 A20 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 3.13572 0.00007 0.00000 0.00372 0.00372 3.13945 D2 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D3 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D4 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D5 2.11219 -0.00022 0.00000 -0.02267 -0.02267 2.08951 D6 0.05408 -0.00006 0.00000 -0.02082 -0.02082 0.03326 D7 -2.07404 -0.00027 0.00000 -0.02388 -0.02388 -2.09792 D8 -1.03726 -0.00011 0.00000 -0.01637 -0.01637 -1.05362 D9 -3.09536 0.00005 0.00000 -0.01451 -0.01451 -3.10988 D10 1.05970 -0.00016 0.00000 -0.01757 -0.01757 1.04213 D11 1.17271 -0.00001 0.00000 -0.01510 -0.01510 1.15762 D12 -3.00495 0.00003 0.00000 -0.01554 -0.01554 -3.02049 D13 -0.96145 -0.00009 0.00000 -0.01731 -0.01731 -0.97875 D14 -3.00495 0.00003 0.00000 -0.01554 -0.01554 -3.02049 D15 -0.89943 0.00006 0.00000 -0.01598 -0.01598 -0.91541 D16 1.14408 -0.00006 0.00000 -0.01775 -0.01775 1.12633 D17 -0.96145 -0.00009 0.00000 -0.01731 -0.01731 -0.97875 D18 1.14408 -0.00006 0.00000 -0.01775 -0.01775 1.12633 D19 -3.09560 -0.00018 0.00000 -0.01951 -0.01952 -3.11512 D20 3.13572 0.00007 0.00000 0.00372 0.00372 3.13945 D21 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D22 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D23 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D24 -2.07404 -0.00027 0.00000 -0.02388 -0.02388 -2.09792 D25 2.11219 -0.00022 0.00000 -0.02267 -0.02267 2.08951 D26 0.05408 -0.00006 0.00000 -0.02082 -0.02082 0.03326 D27 1.05970 -0.00016 0.00000 -0.01757 -0.01757 1.04213 D28 -1.03726 -0.00011 0.00000 -0.01637 -0.01637 -1.05362 D29 -3.09536 0.00005 0.00000 -0.01451 -0.01451 -3.10988 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082688 0.001800 NO RMS Displacement 0.026451 0.001200 NO Predicted change in Energy=-2.636145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088100 1.016773 0.468510 2 1 0 -2.635063 1.832088 0.034801 3 1 0 -2.028714 1.000362 1.541205 4 6 0 -1.519726 0.090168 -0.272262 5 6 0 -0.734172 -1.081989 0.259588 6 1 0 -1.599800 0.141376 -1.344942 7 1 0 -1.211179 -2.006164 -0.055537 8 1 0 -0.734223 -1.068498 1.344332 9 6 0 2.092582 1.007551 -0.468434 10 1 0 2.643150 1.820403 -0.034664 11 1 0 2.033125 0.991484 -1.541131 12 6 0 1.520110 0.083416 0.272269 13 6 0 0.729373 -1.085210 -0.259670 14 1 0 1.600410 0.134189 1.344952 15 1 0 1.202282 -2.011513 0.055386 16 1 0 0.729484 -1.071638 -1.344412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073317 0.000000 3 H 1.074463 1.824467 0.000000 4 C 1.315443 2.091064 2.091934 0.000000 5 C 2.506306 3.486511 2.766689 1.507949 0.000000 6 H 2.072043 2.415360 3.041656 1.076883 2.195552 7 H 3.190888 4.094849 3.501022 2.129971 1.086710 8 H 2.635982 3.706947 2.448397 2.138433 1.084827 9 C 4.284396 4.825322 4.585170 3.732137 3.589810 10 H 4.825322 5.278683 4.998215 4.514389 4.462821 11 H 4.585170 4.998215 5.098962 3.878807 3.898693 12 C 3.732137 4.514389 3.878807 3.088229 2.537739 13 C 3.589810 4.462821 3.898693 2.537739 1.552934 14 H 3.892585 4.747482 3.736217 3.514622 2.847346 15 H 4.490857 5.431289 4.660299 3.454525 2.157677 16 H 3.948028 4.653389 4.497514 2.749226 2.171454 6 7 8 9 10 6 H 0.000000 7 H 2.534861 0.000000 8 H 3.073306 1.751096 0.000000 9 C 3.892585 4.490857 3.948028 0.000000 10 H 4.747482 5.431289 4.653389 1.073317 0.000000 11 H 3.736217 4.660299 4.497514 1.074463 1.824467 12 C 3.514622 3.454525 2.749226 1.315443 2.091064 13 C 2.847346 2.157677 2.171454 2.506306 3.486511 14 H 4.180542 3.800989 2.626208 2.072043 2.415360 15 H 3.800989 2.416015 2.510122 3.190888 4.094849 16 H 2.626208 2.510122 3.061338 2.635982 3.706947 11 12 13 14 15 11 H 0.000000 12 C 2.091934 0.000000 13 C 2.766689 1.507949 0.000000 14 H 3.041656 1.076883 2.195552 0.000000 15 H 3.501022 2.129971 1.086710 2.534861 0.000000 16 H 2.448397 2.138433 1.084827 3.073306 1.751096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145430 2.137256 -1.013331 2 1 0 -0.366652 2.613750 -1.827416 3 1 0 1.214701 2.241507 -0.997092 4 6 0 -0.500038 1.460908 -0.087959 5 6 0 0.145430 0.762726 1.082436 6 1 0 -1.572449 1.377184 -0.138949 7 1 0 -0.238167 1.184297 2.007677 8 1 0 1.217567 0.927620 1.068904 9 6 0 -0.145430 -2.137256 -1.013331 10 1 0 0.366652 -2.613750 -1.827416 11 1 0 -1.214701 -2.241507 -0.997092 12 6 0 0.500038 -1.460908 -0.087959 13 6 0 -0.145430 -0.762726 1.082436 14 1 0 1.572449 -1.377184 -0.138949 15 1 0 0.238167 -1.184297 2.007677 16 1 0 -1.217567 -0.927620 1.068904 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982734 2.2417212 1.8083475 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0090957034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Optimizi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986286 0.000000 0.000000 -0.165045 Ang= -19.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691618458 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224871 -0.000046700 0.000103809 2 1 -0.000017806 -0.000027889 0.000005500 3 1 0.000064835 0.000068149 0.000060679 4 6 0.000057602 -0.000115216 -0.000127525 5 6 0.000301783 0.000001438 -0.000120600 6 1 0.000209240 0.000138524 -0.000027464 7 1 -0.000057985 -0.000066590 0.000017008 8 1 0.000114964 0.000047294 0.000024268 9 6 0.000224662 -0.000047687 -0.000103812 10 1 0.000017682 -0.000027968 -0.000005502 11 1 -0.000064533 0.000068440 -0.000060674 12 6 -0.000058112 -0.000114969 0.000127516 13 6 -0.000301773 0.000002766 0.000120600 14 1 -0.000208624 0.000139447 0.000027474 15 1 0.000057689 -0.000066845 -0.000017013 16 1 -0.000114754 0.000047805 -0.000024265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301783 RMS 0.000112455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443499 RMS 0.000085308 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-05 DEPred=-2.64D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5692D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29578 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38607 Eigenvalues --- 0.62983 0.65780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82189641D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04766 -1.04766 Iteration 1 RMS(Cart)= 0.05564574 RMS(Int)= 0.00120917 Iteration 2 RMS(Cart)= 0.00165878 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 1.34D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R2 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R4 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R5 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R6 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 R7 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R10 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R12 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R13 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R14 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 A1 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A2 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A3 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A4 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A5 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A6 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A7 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A8 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A12 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A13 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A14 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A15 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A16 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A17 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A20 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A21 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A23 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D2 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00022 D3 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D4 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D5 2.08951 -0.00008 -0.02375 -0.02649 -0.05024 2.03927 D6 0.03326 -0.00011 -0.02181 -0.02774 -0.04955 -0.01629 D7 -2.09792 -0.00009 -0.02502 -0.02614 -0.05116 -2.14908 D8 -1.05362 -0.00009 -0.01715 -0.02975 -0.04690 -1.10053 D9 -3.10988 -0.00013 -0.01520 -0.03101 -0.04621 3.12709 D10 1.04213 -0.00011 -0.01841 -0.02941 -0.04782 0.99431 D11 1.15762 -0.00006 -0.01582 -0.02526 -0.04107 1.11655 D12 -3.02049 -0.00003 -0.01628 -0.02413 -0.04041 -3.06090 D13 -0.97875 -0.00004 -0.01813 -0.02391 -0.04204 -1.02079 D14 -3.02049 -0.00003 -0.01628 -0.02413 -0.04041 -3.06090 D15 -0.91541 0.00000 -0.01674 -0.02300 -0.03975 -0.95516 D16 1.12633 -0.00001 -0.01860 -0.02278 -0.04138 1.08495 D17 -0.97875 -0.00004 -0.01813 -0.02391 -0.04204 -1.02079 D18 1.12633 -0.00001 -0.01860 -0.02278 -0.04138 1.08495 D19 -3.11512 -0.00002 -0.02045 -0.02256 -0.04301 3.12506 D20 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D21 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00022 D22 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D23 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D24 -2.09792 -0.00009 -0.02502 -0.02614 -0.05116 -2.14908 D25 2.08951 -0.00008 -0.02375 -0.02649 -0.05024 2.03927 D26 0.03326 -0.00011 -0.02181 -0.02774 -0.04955 -0.01629 D27 1.04213 -0.00011 -0.01841 -0.02941 -0.04782 0.99431 D28 -1.05362 -0.00009 -0.01715 -0.02975 -0.04690 -1.10053 D29 -3.10988 -0.00013 -0.01520 -0.03101 -0.04621 3.12709 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159239 0.001800 NO RMS Displacement 0.055372 0.001200 NO Predicted change in Energy=-3.712076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128192 0.994670 0.497845 2 1 0 -2.669935 1.821005 0.078831 3 1 0 -2.112980 0.930087 1.570009 4 6 0 -1.513222 0.112131 -0.259253 5 6 0 -0.735592 -1.073671 0.253419 6 1 0 -1.548018 0.211857 -1.330576 7 1 0 -1.213630 -1.989567 -0.084187 8 1 0 -0.744425 -1.082144 1.338200 9 6 0 2.132576 0.985273 -0.497771 10 1 0 2.677973 1.809169 -0.078695 11 1 0 2.117078 0.920838 -1.569940 12 6 0 1.513703 0.105409 0.259261 13 6 0 0.730830 -1.076899 -0.253499 14 1 0 1.548941 0.204900 1.330592 15 1 0 1.204808 -1.994929 0.084037 16 1 0 0.739626 -1.085330 -1.338281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073260 0.000000 3 H 1.074215 1.824156 0.000000 4 C 1.315394 2.091061 2.091641 0.000000 5 C 2.505417 3.485873 2.765078 1.507868 0.000000 6 H 2.071840 2.415467 3.041123 1.076518 2.195828 7 H 3.175037 4.082629 3.474129 2.130150 1.086906 8 H 2.633280 3.704304 2.444535 2.137568 1.084850 9 C 4.375555 4.908669 4.722659 3.756476 3.609699 10 H 4.908669 5.350241 5.142397 4.525335 4.480345 11 H 4.722659 5.142397 5.268089 3.943474 3.929432 12 C 3.756476 4.525335 3.943474 3.071022 2.539605 13 C 3.609699 4.480345 3.929432 2.539605 1.551570 14 H 3.852079 4.688029 3.740706 3.451529 2.830925 15 H 4.496424 5.438291 4.665999 3.456187 2.154660 16 H 3.990256 4.698946 4.545043 2.770115 2.170233 6 7 8 9 10 6 H 0.000000 7 H 2.551778 0.000000 8 H 3.072876 1.751215 0.000000 9 C 3.852079 4.496424 3.990256 0.000000 10 H 4.688029 5.438291 4.698946 1.073260 0.000000 11 H 3.740706 4.665999 4.545043 1.074215 1.824156 12 C 3.451529 3.456187 2.770115 1.315394 2.091061 13 C 2.830925 2.154660 2.170233 2.505417 3.485873 14 H 4.083261 3.801195 2.629842 2.071840 2.415467 15 H 3.801195 2.424288 2.491106 3.175037 4.082629 16 H 2.629842 2.491106 3.060387 2.633280 3.704304 11 12 13 14 15 11 H 0.000000 12 C 2.091641 0.000000 13 C 2.765078 1.507868 0.000000 14 H 3.041123 1.076518 2.195828 0.000000 15 H 3.474129 2.130150 1.086906 2.551778 0.000000 16 H 2.444535 2.137568 1.084850 3.072876 1.751215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123357 2.184297 -0.989379 2 1 0 -0.383066 2.647552 -1.814496 3 1 0 1.182139 2.353877 -0.924870 4 6 0 -0.516110 1.446176 -0.108175 5 6 0 0.123357 0.765915 1.075882 6 1 0 -1.577453 1.296109 -0.207784 7 1 0 -0.291171 1.176653 1.992848 8 1 0 1.190402 0.961476 1.084334 9 6 0 -0.123357 -2.184297 -0.989379 10 1 0 0.383066 -2.647552 -1.814496 11 1 0 -1.182139 -2.353877 -0.924870 12 6 0 0.516110 -1.446176 -0.108175 13 6 0 -0.123357 -0.765915 1.075882 14 1 0 1.577453 -1.296109 -0.207784 15 1 0 0.291171 -1.176653 1.992848 16 1 0 -1.190402 -0.961476 1.084334 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224477 2.1935172 1.7868431 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7655088207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Optimizi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008247 Ang= -0.95 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691658993 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082065 0.000241053 0.000003499 2 1 -0.000050519 -0.000026901 -0.000027510 3 1 -0.000015524 0.000020987 0.000289397 4 6 0.000169403 -0.000182135 -0.000191412 5 6 0.000288670 -0.000158912 0.000043620 6 1 0.000112749 0.000087255 -0.000238596 7 1 -0.000168698 -0.000020721 0.000145551 8 1 0.000027295 0.000038749 0.000060211 9 6 0.000083132 0.000240688 -0.000003481 10 1 0.000050400 -0.000027127 0.000027508 11 1 0.000015617 0.000020939 -0.000289395 12 6 -0.000170208 -0.000181398 0.000191399 13 6 -0.000289370 -0.000157629 -0.000043632 14 1 -0.000112362 0.000087736 0.000238603 15 1 0.000168605 -0.000021457 -0.000145552 16 1 -0.000027123 0.000038874 -0.000060208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289397 RMS 0.000143688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546844 RMS 0.000157016 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2879D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29948 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40098 Eigenvalues --- 0.62983 0.67096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00398136D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14490 -0.37623 0.23133 Iteration 1 RMS(Cart)= 0.00839710 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 8.64D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R2 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R3 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R5 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R10 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R11 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R13 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 A1 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A2 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A3 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A4 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A5 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A6 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A8 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A12 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A13 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A14 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A15 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A16 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A17 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A21 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A22 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A23 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D2 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D3 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D4 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D5 2.03927 -0.00004 -0.00204 -0.01076 -0.01279 2.02648 D6 -0.01629 -0.00005 -0.00236 -0.00988 -0.01224 -0.02854 D7 -2.14908 0.00004 -0.00189 -0.00983 -0.01172 -2.16080 D8 -1.10053 -0.00008 -0.00301 -0.00976 -0.01277 -1.11329 D9 3.12709 -0.00009 -0.00334 -0.00888 -0.01222 3.11487 D10 0.99431 0.00001 -0.00286 -0.00883 -0.01170 0.98261 D11 1.11655 0.00001 -0.00246 0.00797 0.00550 1.12205 D12 -3.06090 -0.00003 -0.00226 0.00782 0.00556 -3.05534 D13 -1.02079 0.00007 -0.00209 0.00834 0.00625 -1.01454 D14 -3.06090 -0.00003 -0.00226 0.00782 0.00556 -3.05534 D15 -0.95516 -0.00007 -0.00206 0.00768 0.00562 -0.94954 D16 1.08495 0.00003 -0.00189 0.00820 0.00631 1.09126 D17 -1.02079 0.00007 -0.00209 0.00834 0.00625 -1.01454 D18 1.08495 0.00003 -0.00189 0.00820 0.00631 1.09126 D19 3.12506 0.00013 -0.00172 0.00871 0.00700 3.13206 D20 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D21 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D22 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D23 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D24 -2.14908 0.00004 -0.00189 -0.00983 -0.01172 -2.16080 D25 2.03927 -0.00004 -0.00204 -0.01076 -0.01279 2.02648 D26 -0.01629 -0.00005 -0.00236 -0.00988 -0.01224 -0.02854 D27 0.99431 0.00001 -0.00286 -0.00883 -0.01170 0.98261 D28 -1.10053 -0.00008 -0.00301 -0.00976 -0.01277 -1.11329 D29 3.12709 -0.00009 -0.00334 -0.00888 -0.01222 3.11487 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027273 0.001800 NO RMS Displacement 0.008403 0.001200 NO Predicted change in Energy=-4.933716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136164 0.991332 0.499106 2 1 0 -2.679880 1.815946 0.079207 3 1 0 -2.127412 0.923508 1.571424 4 6 0 -1.513471 0.113265 -0.257248 5 6 0 -0.734367 -1.071392 0.256431 6 1 0 -1.542469 0.216206 -1.328661 7 1 0 -1.214535 -1.988154 -0.075946 8 1 0 -0.739090 -1.076297 1.341337 9 6 0 2.140534 0.981900 -0.499032 10 1 0 2.687896 1.804066 -0.079071 11 1 0 2.131482 0.914195 -1.571355 12 6 0 1.513958 0.106542 0.257257 13 6 0 0.729615 -1.074615 -0.256512 14 1 0 1.543411 0.209274 1.328677 15 1 0 1.205718 -1.993519 0.075796 16 1 0 0.734317 -1.079459 -1.341418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073280 0.000000 3 H 1.074497 1.824384 0.000000 4 C 1.315606 2.091132 2.092238 0.000000 5 C 2.505745 3.486137 2.765756 1.508073 0.000000 6 H 2.072203 2.415567 3.041863 1.076737 2.196237 7 H 3.171344 4.079520 3.467700 2.130304 1.086963 8 H 2.633678 3.704687 2.445322 2.137802 1.084927 9 C 4.391641 4.926092 4.744003 3.763607 3.612726 10 H 4.926092 5.370123 5.165918 4.532332 4.482489 11 H 4.744003 5.165918 5.292951 3.956519 3.936553 12 C 3.763607 4.532332 3.956519 3.070844 2.538207 13 C 3.612726 4.482489 3.936553 2.538207 1.551246 14 H 3.852153 4.688151 3.747533 3.445128 2.824552 15 H 4.500745 5.441499 4.675009 3.455929 2.155662 16 H 3.989407 4.696625 4.548188 2.765965 2.170304 6 7 8 9 10 6 H 0.000000 7 H 2.556569 0.000000 8 H 3.073251 1.751062 0.000000 9 C 3.852153 4.500745 3.989407 0.000000 10 H 4.688151 5.441499 4.696625 1.073280 0.000000 11 H 3.747533 4.675009 4.548188 1.074497 1.824384 12 C 3.445128 3.455929 2.765965 1.315606 2.091132 13 C 2.824552 2.155662 2.170304 2.505745 3.486137 14 H 4.072365 3.795777 2.619669 2.072203 2.415567 15 H 3.795777 2.425011 2.495029 3.171344 4.079520 16 H 2.619669 2.495029 3.060737 2.633678 3.704687 11 12 13 14 15 11 H 0.000000 12 C 2.092238 0.000000 13 C 2.765756 1.508073 0.000000 14 H 3.041863 1.076737 2.196237 0.000000 15 H 3.467700 2.130304 1.086963 2.556569 0.000000 16 H 2.445322 2.137802 1.084927 3.073251 1.751062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128308 2.192069 -0.986011 2 1 0 -0.378246 2.658286 -1.809402 3 1 0 1.186535 2.365579 -0.918246 4 6 0 -0.510824 1.447957 -0.109296 5 6 0 0.128308 0.764937 1.073614 6 1 0 -1.571616 1.294628 -0.212133 7 1 0 -0.280476 1.179620 1.991449 8 1 0 1.196623 0.954003 1.078489 9 6 0 -0.128308 -2.192069 -0.986011 10 1 0 0.378246 -2.658286 -1.809402 11 1 0 -1.186535 -2.365579 -0.918246 12 6 0 0.510824 -1.447957 -0.109296 13 6 0 -0.128308 -0.764937 1.073614 14 1 0 1.571616 -1.294628 -0.212133 15 1 0 0.280476 -1.179620 1.991449 16 1 0 -1.196623 -0.954003 1.078489 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477771 2.1837418 1.7825003 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038335684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Optimizi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001317 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691665669 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119109 0.000006260 -0.000014493 2 1 0.000019761 0.000013409 -0.000007879 3 1 0.000048078 0.000042332 0.000073467 4 6 0.000034179 0.000024042 -0.000008680 5 6 0.000180314 -0.000140719 -0.000090598 6 1 0.000071190 0.000028394 -0.000064614 7 1 -0.000072846 0.000001532 0.000049217 8 1 0.000035644 0.000024315 0.000001965 9 6 0.000119135 0.000005732 0.000014493 10 1 -0.000019701 0.000013495 0.000007880 11 1 -0.000047890 0.000042550 -0.000073464 12 6 -0.000034073 0.000024193 0.000008682 13 6 -0.000180935 -0.000139926 0.000090587 14 1 -0.000071063 0.000028705 0.000064616 15 1 0.000072852 0.000001213 -0.000049216 16 1 -0.000035536 0.000024473 -0.000001963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180935 RMS 0.000066633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266811 RMS 0.000073134 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.68D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3938D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21301 0.21965 Eigenvalues --- 0.22000 0.22617 0.28736 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37786 Eigenvalues --- 0.62983 0.65035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61741012D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13762 0.00456 -0.47962 0.33744 Iteration 1 RMS(Cart)= 0.00230137 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 2.57D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R2 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R3 2.48614 0.00010 0.00029 -0.00017 0.00012 2.48625 R4 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R5 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R10 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R11 2.48614 0.00010 0.00029 -0.00017 0.00012 2.48625 R12 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R13 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R14 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A2 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A3 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A4 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A5 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A6 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A7 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A12 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A13 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A14 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A15 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A16 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A17 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A21 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A22 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A23 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D2 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D3 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D4 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D5 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D6 -0.02854 -0.00003 -0.00171 -0.00109 -0.00280 -0.03133 D7 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D8 -1.11329 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D9 3.11487 -0.00006 -0.00336 -0.00056 -0.00392 3.11095 D10 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D11 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D12 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D13 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D14 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D15 -0.94954 -0.00004 0.00051 -0.00079 -0.00028 -0.94982 D16 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D17 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D18 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D19 3.13206 0.00007 0.00143 -0.00021 0.00123 3.13328 D20 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D21 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D22 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D23 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D24 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D25 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D26 -0.02854 -0.00003 -0.00171 -0.00109 -0.00280 -0.03133 D27 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D28 -1.11329 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D29 3.11487 -0.00006 -0.00336 -0.00056 -0.00392 3.11095 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008527 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-1.347827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134769 0.991349 0.499291 2 1 0 -2.676347 1.817257 0.079146 3 1 0 -2.127277 0.923077 1.571687 4 6 0 -1.511601 0.113344 -0.256853 5 6 0 -0.734109 -1.072669 0.256708 6 1 0 -1.537957 0.217858 -1.328271 7 1 0 -1.215961 -1.988879 -0.074789 8 1 0 -0.738123 -1.076948 1.341623 9 6 0 2.139138 0.981922 -0.499217 10 1 0 2.684368 1.805393 -0.079010 11 1 0 2.131344 0.913765 -1.571618 12 6 0 1.512088 0.106630 0.256861 13 6 0 0.729352 -1.075890 -0.256789 14 1 0 1.538906 0.210945 1.328287 15 1 0 1.207141 -1.994250 0.074639 16 1 0 0.733346 -1.080106 -1.341705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073291 0.000000 3 H 1.074594 1.824477 0.000000 4 C 1.315668 2.091135 2.092434 0.000000 5 C 2.506164 3.486472 2.766421 1.508266 0.000000 6 H 2.072306 2.415540 3.042103 1.076826 2.196313 7 H 3.171046 4.079595 3.467112 2.130703 1.086974 8 H 2.634008 3.704995 2.445972 2.137801 1.084932 9 C 4.389007 4.921502 4.742826 3.760461 3.612245 10 H 4.921502 5.363061 5.162869 4.527783 4.481287 11 H 4.742826 5.162869 5.293043 3.954786 3.936943 12 C 3.760461 4.527783 3.954786 3.067025 2.536956 13 C 3.612245 4.481287 3.936943 2.536956 1.550937 14 H 3.846057 4.680700 3.742629 3.439155 2.821798 15 H 4.501388 5.441424 4.676569 3.455923 2.156598 16 H 3.988266 4.694628 4.547940 2.764239 2.169886 6 7 8 9 10 6 H 0.000000 7 H 2.558240 0.000000 8 H 3.073206 1.751049 0.000000 9 C 3.846057 4.501388 3.988266 0.000000 10 H 4.680700 5.441424 4.694628 1.073291 0.000000 11 H 3.742629 4.676569 4.547940 1.074594 1.824477 12 C 3.439155 3.455923 2.764239 1.315668 2.091135 13 C 2.821798 2.156598 2.169886 2.506164 3.486472 14 H 4.065026 3.794357 2.616048 2.072306 2.415540 15 H 3.794357 2.427712 2.496146 3.171046 4.079595 16 H 2.616048 2.496146 3.060307 2.634008 3.704995 11 12 13 14 15 11 H 0.000000 12 C 2.092434 0.000000 13 C 2.766421 1.508266 0.000000 14 H 3.042103 1.076826 2.196313 0.000000 15 H 3.467112 2.130703 1.086974 2.558240 0.000000 16 H 2.445972 2.137801 1.084932 3.073206 1.751049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128570 2.190734 -0.986285 2 1 0 -0.377897 2.654769 -1.810977 3 1 0 1.186648 2.365575 -0.918070 4 6 0 -0.510221 1.446145 -0.109635 5 6 0 0.128570 0.764736 1.074635 6 1 0 -1.570558 1.290139 -0.214049 7 1 0 -0.279663 1.181201 1.991923 8 1 0 1.197001 0.953183 1.078883 9 6 0 -0.128570 -2.190734 -0.986285 10 1 0 0.377897 -2.654769 -1.810977 11 1 0 -1.186648 -2.365575 -0.918070 12 6 0 0.510221 -1.446145 -0.109635 13 6 0 -0.128570 -0.764736 1.074635 14 1 0 1.570558 -1.290139 -0.214049 15 1 0 0.279663 -1.181201 1.991923 16 1 0 -1.197001 -0.953183 1.078883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429678 2.1870276 1.7840764 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375919597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Optimizi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026279 0.000001706 0.000005431 2 1 -0.000004060 -0.000010650 -0.000000983 3 1 -0.000009117 -0.000002173 -0.000002249 4 6 -0.000021350 0.000030516 -0.000009439 5 6 0.000047361 -0.000021757 0.000011071 6 1 0.000006377 -0.000008964 -0.000002280 7 1 0.000014073 0.000013053 -0.000010012 8 1 0.000002217 -0.000001868 0.000010938 9 6 -0.000026271 0.000001822 -0.000005431 10 1 0.000004013 -0.000010667 0.000000982 11 1 0.000009107 -0.000002214 0.000002249 12 6 0.000021485 0.000030421 0.000009441 13 6 -0.000047457 -0.000021546 -0.000011072 14 1 -0.000006416 -0.000008935 0.000002279 15 1 -0.000014015 0.000013114 0.000010013 16 1 -0.000002225 -0.000001857 -0.000010938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047457 RMS 0.000015791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057475 RMS 0.000010083 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5099D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37552 Eigenvalues --- 0.62983 0.65041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68059323D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88874 0.14253 -0.00097 -0.07226 0.04197 Iteration 1 RMS(Cart)= 0.00082428 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 5.88D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R2 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R5 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R10 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R13 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R14 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A2 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A3 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A4 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A5 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A6 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A12 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A13 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A14 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A15 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A16 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A17 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A18 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A21 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A23 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D2 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D3 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D4 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D5 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D6 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D7 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D8 -1.11723 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D9 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 D10 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00058 1.11997 D12 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D13 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D14 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D15 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D16 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D17 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D18 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D19 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D20 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D21 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D22 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D23 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D24 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D25 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D26 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D27 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D28 -1.11723 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D29 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002404 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.557418D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135196 0.991089 0.499717 2 1 0 -2.676812 1.817047 0.079735 3 1 0 -2.128549 0.922039 1.572067 4 6 0 -1.511379 0.113714 -0.256607 5 6 0 -0.734056 -1.072557 0.256684 6 1 0 -1.537037 0.218870 -1.327981 7 1 0 -1.215930 -1.988581 -0.075240 8 1 0 -0.738148 -1.077229 1.341613 9 6 0 2.139565 0.981661 -0.499643 10 1 0 2.684832 1.805180 -0.079599 11 1 0 2.132612 0.912721 -1.571999 12 6 0 1.511868 0.107000 0.256615 13 6 0 0.729299 -1.075778 -0.256765 14 1 0 1.537991 0.211961 1.327997 15 1 0 1.207111 -1.993952 0.075091 16 1 0 0.733370 -1.080387 -1.341694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074592 1.824469 0.000000 4 C 1.315660 2.091101 2.092448 0.000000 5 C 2.506171 3.486462 2.766452 1.508290 0.000000 6 H 2.072341 2.415557 3.042139 1.076828 2.196298 7 H 3.170814 4.079338 3.466728 2.130687 1.086957 8 H 2.634098 3.705076 2.446098 2.137882 1.084947 9 C 4.390033 4.922502 4.744716 3.760557 3.612414 10 H 4.922502 5.364024 5.164937 4.527757 4.481434 11 H 4.744716 5.164937 5.295538 3.955672 3.937409 12 C 3.760557 4.527757 3.955672 3.066507 2.536834 13 C 3.612414 4.481434 3.937409 2.536834 1.550822 14 H 3.845179 4.679639 3.742633 3.437919 2.821329 15 H 4.501311 5.441378 4.676598 3.455788 2.156403 16 H 3.988795 4.695202 4.548659 2.764451 2.169842 6 7 8 9 10 6 H 0.000000 7 H 2.558380 0.000000 8 H 3.073244 1.751089 0.000000 9 C 3.845179 4.501311 3.988795 0.000000 10 H 4.679639 5.441378 4.695202 1.073284 0.000000 11 H 3.742633 4.676598 4.548659 1.074592 1.824469 12 C 3.437919 3.455788 2.764451 1.315660 2.091101 13 C 2.821329 2.156403 2.169842 2.506171 3.486462 14 H 4.063259 3.794146 2.615914 2.072341 2.415557 15 H 3.794146 2.427706 2.495695 3.170814 4.079338 16 H 2.615914 2.495695 3.060313 2.634098 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.042139 1.076828 2.196298 0.000000 15 H 3.466728 2.130687 1.086957 2.558380 0.000000 16 H 2.446098 2.137882 1.084947 3.073244 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128362 2.191260 -0.985977 2 1 0 -0.378069 2.655231 -1.810717 3 1 0 1.186207 2.367191 -0.916981 4 6 0 -0.510308 1.445840 -0.109956 5 6 0 0.128362 0.764712 1.074571 6 1 0 -1.570442 1.288886 -0.215015 7 1 0 -0.280402 1.181022 1.991672 8 1 0 1.196745 0.953509 1.079212 9 6 0 -0.128362 -2.191260 -0.985977 10 1 0 0.378069 -2.655231 -1.810717 11 1 0 -1.186207 -2.367191 -0.916981 12 6 0 0.510308 -1.445840 -0.109956 13 6 0 -0.128362 -0.764712 1.074571 14 1 0 1.570442 -1.288886 -0.215015 15 1 0 0.280402 -1.181022 1.991672 16 1 0 -1.196745 -0.953509 1.079212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446583 2.1866100 1.7839108 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382874078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Optimizi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000090 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005310 -0.000006961 -0.000000128 2 1 0.000002857 0.000003106 0.000000020 3 1 0.000002306 0.000001713 -0.000001497 4 6 -0.000014609 0.000007141 0.000002991 5 6 0.000009252 -0.000004967 -0.000002035 6 1 0.000003526 -0.000002604 0.000001129 7 1 -0.000004069 0.000001330 -0.000000555 8 1 -0.000001413 0.000001259 -0.000002362 9 6 0.000005279 -0.000006984 0.000000127 10 1 -0.000002843 0.000003118 -0.000000020 11 1 -0.000002298 0.000001723 0.000001497 12 6 0.000014641 0.000007076 -0.000002991 13 6 -0.000009274 -0.000004926 0.000002035 14 1 -0.000003537 -0.000002588 -0.000001129 15 1 0.000004075 0.000001312 0.000000555 16 1 0.000001418 0.000001252 0.000002363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014641 RMS 0.000004748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010271 RMS 0.000003236 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.40D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20601 0.21963 Eigenvalues --- 0.22000 0.22801 0.28648 0.31563 0.32099 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62983 0.65012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61010358D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84587 0.15565 -0.00228 0.00475 -0.00399 Iteration 1 RMS(Cart)= 0.00009065 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.22D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A3 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A4 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A5 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A6 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A14 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A15 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A16 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A17 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A18 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A23 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D2 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D3 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D4 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D5 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D6 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D7 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D8 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D9 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D10 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D15 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D16 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D17 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D18 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D19 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D20 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D21 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D22 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D23 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D24 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D25 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D26 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D27 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D28 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D29 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.410793D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8382 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8623 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.9751 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.7048 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(4,5,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(4,5,13) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.389 -DE/DX = 0.0 ! ! A12 A(8,5,13) 109.5498 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8382 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8623 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.9751 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.7048 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(5,13,12) 112.0405 -DE/DX = 0.0 ! ! A20 A(5,13,15) 108.389 -DE/DX = 0.0 ! ! A21 A(5,13,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8392 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.1143 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3267 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7198 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 115.9105 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -1.8382 -DE/DX = 0.0 ! ! D7 D(1,4,5,13) -123.9356 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -64.0448 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 178.2065 -DE/DX = 0.0 ! ! D10 D(6,4,5,13) 56.1091 -DE/DX = 0.0 ! ! D11 D(4,5,13,12) 64.1694 -DE/DX = 0.0 ! ! D12 D(4,5,13,15) -175.1506 -DE/DX = 0.0 ! ! D13 D(4,5,13,16) -58.1754 -DE/DX = 0.0 ! ! D14 D(7,5,13,12) -175.1506 -DE/DX = 0.0 ! ! D15 D(7,5,13,15) -54.4705 -DE/DX = 0.0 ! ! D16 D(7,5,13,16) 62.5047 -DE/DX = 0.0 ! ! D17 D(8,5,13,12) -58.1754 -DE/DX = 0.0 ! ! D18 D(8,5,13,15) 62.5047 -DE/DX = 0.0 ! ! D19 D(8,5,13,16) 179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.8392 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.1143 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3267 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.7198 -DE/DX = 0.0 ! ! D24 D(9,12,13,5) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) 115.9105 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -1.8382 -DE/DX = 0.0 ! ! D27 D(14,12,13,5) 56.1091 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -64.0448 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.2065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135196 0.991089 0.499717 2 1 0 -2.676812 1.817047 0.079735 3 1 0 -2.128549 0.922039 1.572067 4 6 0 -1.511379 0.113714 -0.256607 5 6 0 -0.734056 -1.072557 0.256684 6 1 0 -1.537037 0.218870 -1.327981 7 1 0 -1.215930 -1.988581 -0.075240 8 1 0 -0.738148 -1.077229 1.341613 9 6 0 2.139565 0.981661 -0.499643 10 1 0 2.684832 1.805180 -0.079599 11 1 0 2.132612 0.912721 -1.571999 12 6 0 1.511868 0.107000 0.256615 13 6 0 0.729299 -1.075778 -0.256765 14 1 0 1.537991 0.211961 1.327997 15 1 0 1.207111 -1.993952 0.075091 16 1 0 0.733370 -1.080387 -1.341694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074592 1.824469 0.000000 4 C 1.315660 2.091101 2.092448 0.000000 5 C 2.506171 3.486462 2.766452 1.508290 0.000000 6 H 2.072341 2.415557 3.042139 1.076828 2.196298 7 H 3.170814 4.079338 3.466728 2.130687 1.086957 8 H 2.634098 3.705076 2.446098 2.137882 1.084947 9 C 4.390033 4.922502 4.744716 3.760557 3.612414 10 H 4.922502 5.364024 5.164937 4.527757 4.481434 11 H 4.744716 5.164937 5.295538 3.955672 3.937409 12 C 3.760557 4.527757 3.955672 3.066507 2.536834 13 C 3.612414 4.481434 3.937409 2.536834 1.550822 14 H 3.845179 4.679639 3.742633 3.437919 2.821329 15 H 4.501311 5.441378 4.676598 3.455788 2.156403 16 H 3.988795 4.695202 4.548659 2.764451 2.169842 6 7 8 9 10 6 H 0.000000 7 H 2.558380 0.000000 8 H 3.073244 1.751089 0.000000 9 C 3.845179 4.501311 3.988795 0.000000 10 H 4.679639 5.441378 4.695202 1.073284 0.000000 11 H 3.742633 4.676598 4.548659 1.074592 1.824469 12 C 3.437919 3.455788 2.764451 1.315660 2.091101 13 C 2.821329 2.156403 2.169842 2.506171 3.486462 14 H 4.063259 3.794146 2.615914 2.072341 2.415557 15 H 3.794146 2.427706 2.495695 3.170814 4.079338 16 H 2.615914 2.495695 3.060313 2.634098 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.042139 1.076828 2.196298 0.000000 15 H 3.466728 2.130687 1.086957 2.558380 0.000000 16 H 2.446098 2.137882 1.084947 3.073244 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128362 2.191260 -0.985977 2 1 0 -0.378069 2.655231 -1.810717 3 1 0 1.186207 2.367191 -0.916981 4 6 0 -0.510308 1.445840 -0.109956 5 6 0 0.128362 0.764712 1.074571 6 1 0 -1.570442 1.288886 -0.215015 7 1 0 -0.280402 1.181022 1.991672 8 1 0 1.196745 0.953509 1.079212 9 6 0 -0.128362 -2.191260 -0.985977 10 1 0 0.378069 -2.655231 -1.810717 11 1 0 -1.186207 -2.367191 -0.916981 12 6 0 0.510308 -1.445840 -0.109956 13 6 0 -0.128362 -0.764712 1.074571 14 1 0 1.570442 -1.288886 -0.215015 15 1 0 0.280402 -1.181022 1.991672 16 1 0 -1.196745 -0.953509 1.079212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446583 2.1866100 1.7839108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.396374 0.399978 0.549010 -0.078349 -0.040205 2 H 0.396374 0.467188 -0.021818 -0.051146 0.002631 -0.002165 3 H 0.399978 -0.021818 0.472004 -0.055068 -0.001964 0.002328 4 C 0.549010 -0.051146 -0.055068 5.266748 0.267077 0.398152 5 C -0.078349 0.002631 -0.001964 0.267077 5.458653 -0.041260 6 H -0.040205 -0.002165 0.002328 0.398152 -0.041260 0.461019 7 H 0.000533 -0.000064 0.000080 -0.048813 0.387702 -0.000154 8 H 0.001954 0.000056 0.002358 -0.050528 0.391223 0.002267 9 C -0.000064 0.000004 0.000000 0.000696 0.000848 0.000060 10 H 0.000004 0.000000 0.000000 0.000006 -0.000071 0.000001 11 H 0.000000 0.000000 0.000000 0.000027 0.000001 0.000028 12 C 0.000696 0.000006 0.000027 0.001762 -0.090307 0.000186 13 C 0.000848 -0.000071 0.000001 -0.090307 0.248416 -0.000404 14 H 0.000060 0.000001 0.000028 0.000186 -0.000404 0.000019 15 H -0.000049 0.000001 0.000000 0.003923 -0.045026 -0.000024 16 H 0.000080 0.000001 0.000004 -0.001258 -0.041200 0.001946 7 8 9 10 11 12 1 C 0.000533 0.001954 -0.000064 0.000004 0.000000 0.000696 2 H -0.000064 0.000056 0.000004 0.000000 0.000000 0.000006 3 H 0.000080 0.002358 0.000000 0.000000 0.000000 0.000027 4 C -0.048813 -0.050528 0.000696 0.000006 0.000027 0.001762 5 C 0.387702 0.391223 0.000848 -0.000071 0.000001 -0.090307 6 H -0.000154 0.002267 0.000060 0.000001 0.000028 0.000186 7 H 0.503809 -0.023223 -0.000049 0.000001 0.000000 0.003923 8 H -0.023223 0.501007 0.000080 0.000001 0.000004 -0.001258 9 C -0.000049 0.000080 5.187656 0.396374 0.399978 0.549010 10 H 0.000001 0.000001 0.396374 0.467188 -0.021818 -0.051146 11 H 0.000000 0.000004 0.399978 -0.021818 0.472004 -0.055068 12 C 0.003923 -0.001258 0.549010 -0.051146 -0.055068 5.266748 13 C -0.045026 -0.041200 -0.078349 0.002631 -0.001964 0.267077 14 H -0.000024 0.001946 -0.040205 -0.002165 0.002328 0.398152 15 H -0.001409 -0.001294 0.000533 -0.000064 0.000080 -0.048813 16 H -0.001294 0.002908 0.001954 0.000056 0.002358 -0.050528 13 14 15 16 1 C 0.000848 0.000060 -0.000049 0.000080 2 H -0.000071 0.000001 0.000001 0.000001 3 H 0.000001 0.000028 0.000000 0.000004 4 C -0.090307 0.000186 0.003923 -0.001258 5 C 0.248416 -0.000404 -0.045026 -0.041200 6 H -0.000404 0.000019 -0.000024 0.001946 7 H -0.045026 -0.000024 -0.001409 -0.001294 8 H -0.041200 0.001946 -0.001294 0.002908 9 C -0.078349 -0.040205 0.000533 0.001954 10 H 0.002631 -0.002165 -0.000064 0.000056 11 H -0.001964 0.002328 0.000080 0.002358 12 C 0.267077 0.398152 -0.048813 -0.050528 13 C 5.458653 -0.041260 0.387702 0.391223 14 H -0.041260 0.461019 -0.000154 0.002267 15 H 0.387702 -0.000154 0.503809 -0.023223 16 H 0.391223 0.002267 -0.023223 0.501007 Mulliken charges: 1 1 C -0.418525 2 H 0.209003 3 H 0.202042 4 C -0.190465 5 C -0.457970 6 H 0.218208 7 H 0.224008 8 H 0.213698 9 C -0.418525 10 H 0.209003 11 H 0.202042 12 C -0.190465 13 C -0.457970 14 H 0.218208 15 H 0.224008 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 4 C 0.027743 5 C -0.020263 9 C -0.007480 12 C 0.027743 13 C -0.020263 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= 0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6061 ZZZZ= -250.2974 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382874078D+02 E-N=-9.757276548602D+02 KE= 2.312793206047D+02 Symmetry A KE= 1.166988399566D+02 Symmetry B KE= 1.145804806481D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RHF|3-21G|C6H10|DV1111|17-Mar-2014 |0||# opt freq rhf/3-21g geom=connectivity||Title Card Required||0,1|C ,-2.1351964461,0.9910891395,0.4997165093|H,-2.6768116074,1.8170466237, 0.0797346738|H,-2.1285489988,0.9220388255,1.5720671747|C,-1.5113793224 ,0.1137136289,-0.2566073939|C,-0.734055968,-1.0725570013,0.2566840716| H,-1.5370374827,0.2188699565,-1.3279811429|H,-1.2159299207,-1.98858108 51,-0.0752404426|H,-0.7381480481,-1.0772291211,1.3416129948|C,2.139564 6983,0.9816610139,-0.4996426754|H,2.6848323077,1.8051802777,-0.0795989 311|H,2.1326116987,0.9127213115,-1.5719985199|C,1.5118680276,0.1069999 683,0.2566154696|C,0.729298872,-1.0757780473,-0.2567649119|H,1.5379914 527,0.2119612128,1.3279971048|H,1.2071113467,-1.9939520848,0.075090760 4|H,0.7333704014,-1.0803868039,-1.3416941835||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.691667|RMSD=4.751e-009|RMSF=4.748e-006|Dipole=-0.00 03315,-0.149726,-0.0000056|Quadrupole=-2.2072946,0.3270691,1.8802254,0 .0056074,0.1185801,-0.0003209|PG=C02 [X(C6H10)]||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 14:22:03 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=1/1,3; 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\dv1111\Desktop\Physical Comp. lab\Phys experiment\Optimizi.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1351964461,0.9910891395,0.4997165093 H,0,-2.6768116074,1.8170466237,0.0797346738 H,0,-2.1285489988,0.9220388255,1.5720671747 C,0,-1.5113793224,0.1137136289,-0.2566073939 C,0,-0.734055968,-1.0725570013,0.2566840716 H,0,-1.5370374827,0.2188699565,-1.3279811429 H,0,-1.2159299207,-1.9885810851,-0.0752404426 H,0,-0.7381480481,-1.0772291211,1.3416129948 C,0,2.1395646983,0.9816610139,-0.4996426754 H,0,2.6848323077,1.8051802777,-0.0795989311 H,0,2.1326116987,0.9127213115,-1.5719985199 C,0,1.5118680276,0.1069999683,0.2566154696 C,0,0.729298872,-1.0757780473,-0.2567649119 H,0,1.5379914527,0.2119612128,1.3279971048 H,0,1.2071113467,-1.9939520848,0.0750907604 H,0,0.7333704014,-1.0803868039,-1.3416941835 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0746 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3157 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.5083 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0768 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.087 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0849 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.5508 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0733 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0746 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3157 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.5083 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0768 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.087 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2993 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8382 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8623 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 124.9751 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.7048 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.3201 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 109.2943 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 109.9836 calculate D2E/DX2 analytically ! ! A9 A(4,5,13) 112.0405 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 107.4615 calculate D2E/DX2 analytically ! ! A11 A(7,5,13) 108.389 calculate D2E/DX2 analytically ! ! A12 A(8,5,13) 109.5498 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 116.2993 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 121.8382 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 121.8623 calculate D2E/DX2 analytically ! ! A16 A(9,12,13) 124.9751 calculate D2E/DX2 analytically ! ! A17 A(9,12,14) 119.7048 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 115.3201 calculate D2E/DX2 analytically ! ! A19 A(5,13,12) 112.0405 calculate D2E/DX2 analytically ! ! A20 A(5,13,15) 108.389 calculate D2E/DX2 analytically ! ! A21 A(5,13,16) 109.5498 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 109.2943 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 109.9836 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 107.4615 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.8392 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.1143 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.3267 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.7198 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) 115.9105 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) -1.8382 calculate D2E/DX2 analytically ! ! D7 D(1,4,5,13) -123.9356 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,7) -64.0448 calculate D2E/DX2 analytically ! ! D9 D(6,4,5,8) 178.2065 calculate D2E/DX2 analytically ! ! D10 D(6,4,5,13) 56.1091 calculate D2E/DX2 analytically ! ! D11 D(4,5,13,12) 64.1694 calculate D2E/DX2 analytically ! ! D12 D(4,5,13,15) -175.1506 calculate D2E/DX2 analytically ! ! D13 D(4,5,13,16) -58.1754 calculate D2E/DX2 analytically ! ! D14 D(7,5,13,12) -175.1506 calculate D2E/DX2 analytically ! ! D15 D(7,5,13,15) -54.4705 calculate D2E/DX2 analytically ! ! D16 D(7,5,13,16) 62.5047 calculate D2E/DX2 analytically ! ! D17 D(8,5,13,12) -58.1754 calculate D2E/DX2 analytically ! ! D18 D(8,5,13,15) 62.5047 calculate D2E/DX2 analytically ! ! D19 D(8,5,13,16) 179.4799 calculate D2E/DX2 analytically ! ! D20 D(10,9,12,13) -179.8392 calculate D2E/DX2 analytically ! ! D21 D(10,9,12,14) 0.1143 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,13) 0.3267 calculate D2E/DX2 analytically ! ! D23 D(11,9,12,14) -179.7198 calculate D2E/DX2 analytically ! ! D24 D(9,12,13,5) -123.9356 calculate D2E/DX2 analytically ! ! D25 D(9,12,13,15) 115.9105 calculate D2E/DX2 analytically ! ! D26 D(9,12,13,16) -1.8382 calculate D2E/DX2 analytically ! ! D27 D(14,12,13,5) 56.1091 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,15) -64.0448 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,16) 178.2065 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 -2.135196 0.991089 0.499717 2 1 0 -2.676812 1.817047 0.079735 3 1 0 -2.128549 0.922039 1.572067 4 6 0 -1.511379 0.113714 -0.256607 5 6 0 -0.734056 -1.072557 0.256684 6 1 0 -1.537037 0.218870 -1.327981 7 1 0 -1.215930 -1.988581 -0.075240 8 1 0 -0.738148 -1.077229 1.341613 9 6 0 2.139565 0.981661 -0.499643 10 1 0 2.684832 1.805180 -0.079599 11 1 0 2.132612 0.912721 -1.571999 12 6 0 1.511868 0.107000 0.256615 13 6 0 0.729299 -1.075778 -0.256765 14 1 0 1.537991 0.211961 1.327997 15 1 0 1.207111 -1.993952 0.075091 16 1 0 0.733370 -1.080387 -1.341694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074592 1.824469 0.000000 4 C 1.315660 2.091101 2.092448 0.000000 5 C 2.506171 3.486462 2.766452 1.508290 0.000000 6 H 2.072341 2.415557 3.042139 1.076828 2.196298 7 H 3.170814 4.079338 3.466728 2.130687 1.086957 8 H 2.634098 3.705076 2.446098 2.137882 1.084947 9 C 4.390033 4.922502 4.744716 3.760557 3.612414 10 H 4.922502 5.364024 5.164937 4.527757 4.481434 11 H 4.744716 5.164937 5.295538 3.955672 3.937409 12 C 3.760557 4.527757 3.955672 3.066507 2.536834 13 C 3.612414 4.481434 3.937409 2.536834 1.550822 14 H 3.845179 4.679639 3.742633 3.437919 2.821329 15 H 4.501311 5.441378 4.676598 3.455788 2.156403 16 H 3.988795 4.695202 4.548659 2.764451 2.169842 6 7 8 9 10 6 H 0.000000 7 H 2.558380 0.000000 8 H 3.073244 1.751089 0.000000 9 C 3.845179 4.501311 3.988795 0.000000 10 H 4.679639 5.441378 4.695202 1.073284 0.000000 11 H 3.742633 4.676598 4.548659 1.074592 1.824469 12 C 3.437919 3.455788 2.764451 1.315660 2.091101 13 C 2.821329 2.156403 2.169842 2.506171 3.486462 14 H 4.063259 3.794146 2.615914 2.072341 2.415557 15 H 3.794146 2.427706 2.495695 3.170814 4.079338 16 H 2.615914 2.495695 3.060313 2.634098 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.042139 1.076828 2.196298 0.000000 15 H 3.466728 2.130687 1.086957 2.558380 0.000000 16 H 2.446098 2.137882 1.084947 3.073244 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128362 2.191260 -0.985977 2 1 0 -0.378069 2.655231 -1.810717 3 1 0 1.186207 2.367191 -0.916981 4 6 0 -0.510308 1.445840 -0.109956 5 6 0 0.128362 0.764712 1.074571 6 1 0 -1.570442 1.288886 -0.215015 7 1 0 -0.280402 1.181022 1.991672 8 1 0 1.196745 0.953509 1.079212 9 6 0 -0.128362 -2.191260 -0.985977 10 1 0 0.378069 -2.655231 -1.810717 11 1 0 -1.186207 -2.367191 -0.916981 12 6 0 0.510308 -1.445840 -0.109956 13 6 0 -0.128362 -0.764712 1.074571 14 1 0 1.570442 -1.288886 -0.215015 15 1 0 0.280402 -1.181022 1.991672 16 1 0 -1.196745 -0.953509 1.079212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446583 2.1866100 1.7839108 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382874078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Optimizi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667021 A.U. after 1 cycles NFock= 1 Conv=0.72D-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 symmetry-blocked form, NReq=5785819. 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= 1.61D+01 2.01D+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= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 8.71D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 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= 1.75D+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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.08D-02 3.48D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 9.44D-04 5.80D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.88D-05 9.33D-04. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.09D-07 9.77D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.43D-09 7.71D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.23D-11 5.37D-07. 20 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 8.52D-14 5.27D-08. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 5.86D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 165 with 27 vectors. Isotropic polarizability for W= 0.000000 56.07 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.396374 0.399978 0.549010 -0.078349 -0.040205 2 H 0.396374 0.467188 -0.021818 -0.051146 0.002631 -0.002165 3 H 0.399978 -0.021818 0.472004 -0.055068 -0.001964 0.002328 4 C 0.549010 -0.051146 -0.055068 5.266748 0.267077 0.398152 5 C -0.078349 0.002631 -0.001964 0.267077 5.458653 -0.041260 6 H -0.040205 -0.002165 0.002328 0.398152 -0.041260 0.461019 7 H 0.000533 -0.000064 0.000080 -0.048813 0.387702 -0.000154 8 H 0.001954 0.000056 0.002358 -0.050528 0.391223 0.002267 9 C -0.000064 0.000004 0.000000 0.000696 0.000848 0.000060 10 H 0.000004 0.000000 0.000000 0.000006 -0.000071 0.000001 11 H 0.000000 0.000000 0.000000 0.000027 0.000001 0.000028 12 C 0.000696 0.000006 0.000027 0.001762 -0.090307 0.000186 13 C 0.000848 -0.000071 0.000001 -0.090307 0.248416 -0.000404 14 H 0.000060 0.000001 0.000028 0.000186 -0.000404 0.000019 15 H -0.000049 0.000001 0.000000 0.003923 -0.045026 -0.000024 16 H 0.000080 0.000001 0.000004 -0.001258 -0.041200 0.001946 7 8 9 10 11 12 1 C 0.000533 0.001954 -0.000064 0.000004 0.000000 0.000696 2 H -0.000064 0.000056 0.000004 0.000000 0.000000 0.000006 3 H 0.000080 0.002358 0.000000 0.000000 0.000000 0.000027 4 C -0.048813 -0.050528 0.000696 0.000006 0.000027 0.001762 5 C 0.387702 0.391223 0.000848 -0.000071 0.000001 -0.090307 6 H -0.000154 0.002267 0.000060 0.000001 0.000028 0.000186 7 H 0.503809 -0.023223 -0.000049 0.000001 0.000000 0.003923 8 H -0.023223 0.501007 0.000080 0.000001 0.000004 -0.001258 9 C -0.000049 0.000080 5.187656 0.396374 0.399978 0.549010 10 H 0.000001 0.000001 0.396374 0.467188 -0.021818 -0.051146 11 H 0.000000 0.000004 0.399978 -0.021818 0.472004 -0.055068 12 C 0.003923 -0.001258 0.549010 -0.051146 -0.055068 5.266748 13 C -0.045026 -0.041200 -0.078349 0.002631 -0.001964 0.267077 14 H -0.000024 0.001946 -0.040205 -0.002165 0.002328 0.398152 15 H -0.001409 -0.001294 0.000533 -0.000064 0.000080 -0.048813 16 H -0.001294 0.002908 0.001954 0.000056 0.002358 -0.050528 13 14 15 16 1 C 0.000848 0.000060 -0.000049 0.000080 2 H -0.000071 0.000001 0.000001 0.000001 3 H 0.000001 0.000028 0.000000 0.000004 4 C -0.090307 0.000186 0.003923 -0.001258 5 C 0.248416 -0.000404 -0.045026 -0.041200 6 H -0.000404 0.000019 -0.000024 0.001946 7 H -0.045026 -0.000024 -0.001409 -0.001294 8 H -0.041200 0.001946 -0.001294 0.002908 9 C -0.078349 -0.040205 0.000533 0.001954 10 H 0.002631 -0.002165 -0.000064 0.000056 11 H -0.001964 0.002328 0.000080 0.002358 12 C 0.267077 0.398152 -0.048813 -0.050528 13 C 5.458653 -0.041260 0.387702 0.391223 14 H -0.041260 0.461019 -0.000154 0.002267 15 H 0.387702 -0.000154 0.503809 -0.023223 16 H 0.391223 0.002267 -0.023223 0.501007 Mulliken charges: 1 1 C -0.418525 2 H 0.209003 3 H 0.202042 4 C -0.190465 5 C -0.457970 6 H 0.218208 7 H 0.224008 8 H 0.213698 9 C -0.418525 10 H 0.209003 11 H 0.202042 12 C -0.190465 13 C -0.457970 14 H 0.218208 15 H 0.224008 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 4 C 0.027743 5 C -0.020263 9 C -0.007480 12 C 0.027743 13 C -0.020263 APT charges: 1 1 C -0.133329 2 H 0.032792 3 H 0.035500 4 C 0.012785 5 C 0.101869 6 H 0.013574 7 H -0.042521 8 H -0.020669 9 C -0.133329 10 H 0.032792 11 H 0.035500 12 C 0.012785 13 C 0.101869 14 H 0.013574 15 H -0.042521 16 H -0.020669 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065038 4 C 0.026359 5 C 0.038679 9 C -0.065038 12 C 0.026359 13 C 0.038679 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= 0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6061 ZZZZ= -250.2974 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382874078D+02 E-N=-9.757276552713D+02 KE= 2.312793207563D+02 Symmetry A KE= 1.166988400318D+02 Symmetry B KE= 1.145804807245D+02 Exact polarizability: 53.213 9.324 55.278 0.000 0.000 59.713 Approx polarizability: 49.803 8.864 40.919 0.000 0.000 50.329 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3073 -0.8776 -0.0032 0.0011 0.0053 1.3999 Low frequencies --- 63.6547 98.2281 113.3915 Diagonal vibrational polarizability: 0.7516303 4.0105348 2.1095748 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -89.2444548 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 B A Frequencies -- 63.6547 98.2281 113.3915 Red. masses -- 2.4697 2.2027 2.1780 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1683 6.2217 4.3551 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 0.11 0.05 -0.13 -0.03 -0.08 0.11 0.00 2 1 0.07 0.21 0.08 0.07 -0.07 -0.01 -0.17 0.23 0.13 3 1 -0.02 0.41 0.29 0.11 -0.39 -0.18 -0.04 -0.03 -0.18 4 6 0.03 -0.01 -0.08 -0.03 0.12 0.12 -0.01 0.13 0.07 5 6 -0.02 0.00 -0.04 -0.03 0.02 0.07 0.10 -0.02 -0.07 6 1 0.08 -0.20 -0.26 -0.08 0.37 0.27 -0.05 0.27 0.25 7 1 -0.09 -0.01 -0.06 -0.02 -0.05 0.10 0.29 0.01 0.01 8 1 -0.03 0.04 0.03 -0.03 0.01 0.08 0.12 -0.15 -0.22 9 6 -0.03 -0.21 0.11 0.05 -0.13 0.03 0.08 -0.11 0.00 10 1 -0.07 -0.21 0.08 0.07 -0.07 0.01 0.17 -0.23 0.13 11 1 0.02 -0.41 0.29 0.11 -0.39 0.18 0.04 0.03 -0.18 12 6 -0.03 0.01 -0.08 -0.03 0.12 -0.12 0.01 -0.13 0.07 13 6 0.02 0.00 -0.04 -0.03 0.02 -0.07 -0.10 0.02 -0.07 14 1 -0.08 0.20 -0.26 -0.08 0.37 -0.27 0.05 -0.27 0.25 15 1 0.09 0.01 -0.06 -0.02 -0.05 -0.10 -0.29 -0.01 0.01 16 1 0.03 -0.04 0.03 -0.03 0.01 -0.08 -0.12 0.15 -0.22 4 5 6 A B A Frequencies -- 289.7652 386.6375 465.5271 Red. masses -- 2.1465 1.7107 2.1416 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0334 2.8053 0.4526 Raman Activ -- 3.3588 2.1894 5.1086 Depolar (P) -- 0.7405 0.7500 0.1285 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.02 -0.04 -0.03 -0.02 0.03 -0.07 0.11 2 1 0.18 0.18 0.04 -0.11 -0.30 -0.13 0.23 0.05 0.07 3 1 0.10 -0.25 0.03 -0.09 0.24 0.02 0.04 -0.20 0.31 4 6 -0.10 0.13 0.00 0.06 -0.03 0.06 -0.11 -0.08 -0.01 5 6 -0.14 0.03 -0.03 0.01 0.07 0.13 0.03 -0.04 -0.10 6 1 -0.14 0.36 0.03 0.11 -0.27 -0.04 -0.11 -0.07 -0.03 7 1 -0.27 -0.11 -0.03 -0.22 -0.07 0.09 0.28 0.02 -0.02 8 1 -0.17 0.20 0.08 -0.01 0.17 0.33 0.05 -0.10 -0.37 9 6 -0.06 -0.02 0.02 -0.04 -0.03 0.02 -0.03 0.07 0.11 10 1 -0.18 -0.18 0.04 -0.11 -0.30 0.13 -0.23 -0.05 0.07 11 1 -0.10 0.25 0.03 -0.09 0.24 -0.02 -0.04 0.20 0.31 12 6 0.10 -0.13 0.00 0.06 -0.03 -0.06 0.11 0.08 -0.01 13 6 0.14 -0.03 -0.03 0.01 0.07 -0.13 -0.03 0.04 -0.10 14 1 0.14 -0.36 0.03 0.11 -0.27 0.04 0.11 0.07 -0.03 15 1 0.27 0.11 -0.03 -0.22 -0.07 -0.09 -0.28 -0.02 -0.02 16 1 0.17 -0.20 0.08 -0.01 0.17 -0.33 -0.05 0.10 -0.37 7 8 9 B A B Frequencies -- 483.6840 683.0917 729.2822 Red. masses -- 2.0143 1.4803 1.4004 Frc consts -- 0.2777 0.4070 0.4388 IR Inten -- 0.2445 8.0809 17.3758 Raman Activ -- 5.1382 22.6644 0.3656 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.10 0.01 0.00 -0.03 -0.01 -0.02 0.04 2 1 0.26 -0.17 -0.09 0.15 -0.37 -0.33 -0.04 0.32 0.25 3 1 0.01 -0.05 0.39 -0.04 0.24 0.21 0.03 -0.26 -0.06 4 6 -0.11 -0.03 0.02 -0.05 0.12 0.04 0.00 -0.09 -0.03 5 6 0.04 0.12 -0.01 0.01 0.05 0.02 0.03 0.07 -0.01 6 1 -0.07 -0.19 -0.09 0.01 -0.14 -0.16 -0.04 0.08 0.16 7 1 0.21 0.12 0.06 0.18 -0.01 0.12 -0.26 0.05 -0.13 8 1 0.04 0.14 -0.24 0.02 0.00 -0.13 -0.01 0.28 0.21 9 6 0.03 -0.08 -0.10 -0.01 0.00 -0.03 -0.01 -0.02 -0.04 10 1 0.26 -0.17 0.09 -0.15 0.37 -0.33 -0.04 0.32 -0.25 11 1 0.01 -0.05 -0.39 0.04 -0.24 0.21 0.03 -0.26 0.06 12 6 -0.11 -0.03 -0.02 0.05 -0.12 0.04 0.00 -0.09 0.03 13 6 0.04 0.12 0.01 -0.01 -0.05 0.02 0.03 0.07 0.01 14 1 -0.07 -0.19 0.09 -0.01 0.14 -0.16 -0.04 0.08 -0.16 15 1 0.21 0.12 -0.06 -0.18 0.01 0.12 -0.26 0.05 0.13 16 1 0.04 0.14 0.24 -0.02 0.00 -0.13 -0.01 0.28 -0.21 10 11 12 A B A Frequencies -- 878.1898 928.9991 1050.9521 Red. masses -- 2.3745 1.9775 1.3515 Frc consts -- 1.0789 1.0055 0.8795 IR Inten -- 0.1831 0.4113 2.9397 Raman Activ -- 15.7785 2.9062 2.2345 Depolar (P) -- 0.2007 0.7500 0.2654 Depolar (U) -- 0.3344 0.8571 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.02 -0.04 0.06 -0.05 0.01 -0.02 2 1 -0.14 -0.34 -0.02 -0.29 -0.09 0.22 0.26 0.11 -0.15 3 1 -0.03 0.17 -0.02 0.01 0.11 -0.21 -0.03 -0.19 0.27 4 6 0.07 0.02 0.12 0.10 -0.06 0.06 -0.01 0.01 0.00 5 6 -0.03 -0.09 -0.17 -0.11 0.08 -0.05 0.10 0.04 -0.03 6 1 0.09 -0.09 0.05 0.09 0.02 0.02 -0.01 -0.15 0.24 7 1 -0.26 -0.39 -0.13 0.17 0.33 -0.04 -0.22 -0.05 -0.12 8 1 -0.05 0.02 0.12 -0.06 -0.22 -0.24 0.09 0.06 0.33 9 6 0.00 0.04 0.06 0.02 -0.04 -0.06 0.05 -0.01 -0.02 10 1 0.14 0.34 -0.02 -0.29 -0.09 -0.22 -0.26 -0.11 -0.15 11 1 0.03 -0.17 -0.02 0.01 0.11 0.21 0.03 0.19 0.27 12 6 -0.07 -0.02 0.12 0.10 -0.06 -0.06 0.01 -0.01 0.00 13 6 0.03 0.09 -0.17 -0.11 0.08 0.05 -0.10 -0.04 -0.03 14 1 -0.09 0.09 0.05 0.09 0.02 -0.02 0.01 0.15 0.24 15 1 0.26 0.39 -0.13 0.17 0.33 0.04 0.22 0.05 -0.12 16 1 0.05 -0.02 0.12 -0.06 -0.22 0.24 -0.09 -0.06 0.33 13 14 15 B A B Frequencies -- 1072.5000 1077.2829 1108.3353 Red. masses -- 1.8485 3.0836 1.2250 Frc consts -- 1.2528 2.1084 0.8866 IR Inten -- 13.2242 0.5963 100.8388 Raman Activ -- 1.3666 13.0274 0.4314 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.02 -0.05 0.06 0.01 -0.08 -0.05 2 1 0.01 0.42 0.17 -0.20 -0.06 0.19 -0.04 0.19 0.14 3 1 0.00 -0.03 0.02 0.00 0.10 -0.06 -0.10 0.48 0.34 4 6 -0.02 -0.04 -0.06 0.05 -0.03 0.04 0.00 0.01 0.01 5 6 -0.02 0.03 0.17 0.01 0.27 -0.09 0.00 -0.01 -0.03 6 1 -0.01 -0.05 -0.09 0.05 0.03 0.09 -0.04 0.21 0.17 7 1 0.30 0.03 0.30 -0.03 0.35 -0.14 -0.06 -0.01 -0.05 8 1 0.03 -0.22 -0.12 0.00 0.37 -0.17 0.00 0.02 0.02 9 6 0.00 -0.01 0.06 -0.02 0.05 0.06 0.01 -0.08 0.05 10 1 0.01 0.42 -0.17 0.20 0.06 0.19 -0.04 0.19 -0.14 11 1 0.00 -0.03 -0.02 0.00 -0.10 -0.06 -0.10 0.48 -0.34 12 6 -0.02 -0.04 0.06 -0.05 0.03 0.04 0.00 0.01 -0.01 13 6 -0.02 0.03 -0.17 -0.01 -0.27 -0.09 0.00 -0.01 0.03 14 1 -0.01 -0.05 0.09 -0.05 -0.03 0.09 -0.04 0.21 -0.17 15 1 0.30 0.03 -0.30 0.03 -0.35 -0.14 -0.06 -0.01 0.05 16 1 0.03 -0.22 0.12 0.00 -0.37 -0.17 0.00 0.02 -0.02 16 17 18 A B A Frequencies -- 1110.6951 1158.9408 1163.0743 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.0677 0.9484 0.6508 Raman Activ -- 2.8437 0.2464 8.5832 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.06 -0.05 0.04 -0.01 -0.01 0.04 0.03 2 1 0.04 -0.28 -0.18 0.24 -0.09 -0.25 0.06 -0.32 -0.21 3 1 0.10 -0.46 -0.33 -0.03 -0.11 0.23 -0.03 0.13 0.08 4 6 0.00 -0.01 0.00 0.04 -0.05 -0.02 0.01 -0.06 -0.04 5 6 0.00 0.01 0.00 -0.02 0.02 0.02 -0.01 -0.01 0.01 6 1 0.04 -0.16 -0.12 -0.02 0.14 0.40 -0.10 0.45 0.31 7 1 0.01 0.04 -0.01 0.01 0.17 -0.04 -0.02 0.07 -0.04 8 1 0.00 0.03 -0.01 0.04 -0.28 0.08 0.00 -0.04 -0.02 9 6 0.02 -0.08 0.06 -0.05 0.04 0.01 0.01 -0.04 0.03 10 1 -0.04 0.28 -0.18 0.24 -0.09 0.25 -0.06 0.32 -0.21 11 1 -0.10 0.46 -0.33 -0.03 -0.11 -0.23 0.03 -0.13 0.08 12 6 0.00 0.01 0.00 0.04 -0.05 0.02 -0.01 0.06 -0.04 13 6 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.01 0.01 0.01 14 1 -0.04 0.16 -0.12 -0.02 0.14 -0.40 0.10 -0.45 0.31 15 1 -0.01 -0.04 -0.01 0.01 0.17 0.04 0.02 -0.07 -0.04 16 1 0.00 -0.03 -0.01 0.04 -0.28 -0.08 0.00 0.04 -0.02 19 20 21 B A A Frequencies -- 1181.0190 1306.2949 1376.2673 Red. masses -- 1.3552 1.9528 1.1610 Frc consts -- 1.1137 1.9633 1.2956 IR Inten -- 6.9654 0.0132 0.5826 Raman Activ -- 1.6331 1.7000 21.3712 Depolar (P) -- 0.7500 0.5998 0.3739 Depolar (U) -- 0.8571 0.7498 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.05 -0.03 0.05 0.00 -0.02 0.01 2 1 -0.11 -0.30 -0.06 -0.25 -0.17 0.15 -0.03 -0.05 0.00 3 1 0.01 0.18 -0.15 0.03 0.18 -0.23 -0.01 0.02 0.04 4 6 -0.03 -0.06 -0.07 -0.11 0.02 -0.06 -0.01 0.05 0.02 5 6 0.01 0.00 0.05 0.14 -0.01 0.01 -0.01 -0.06 0.00 6 1 -0.12 0.49 0.03 -0.12 0.18 -0.27 0.01 -0.04 -0.05 7 1 0.06 -0.11 0.11 -0.14 -0.10 -0.06 -0.12 0.58 -0.34 8 1 -0.01 0.17 -0.11 0.12 0.07 0.30 0.00 -0.12 0.06 9 6 0.03 0.03 -0.04 -0.05 0.03 0.05 0.00 0.02 0.01 10 1 -0.11 -0.30 0.06 0.25 0.17 0.15 0.03 0.05 0.00 11 1 0.01 0.18 0.15 -0.03 -0.18 -0.23 0.01 -0.02 0.04 12 6 -0.03 -0.06 0.07 0.11 -0.02 -0.06 0.01 -0.05 0.02 13 6 0.01 0.00 -0.05 -0.14 0.01 0.01 0.01 0.06 0.00 14 1 -0.12 0.49 -0.03 0.12 -0.18 -0.27 -0.01 0.04 -0.05 15 1 0.06 -0.11 -0.11 0.14 0.10 -0.06 0.12 -0.58 -0.34 16 1 -0.01 0.17 0.11 -0.12 -0.07 0.30 0.00 0.12 0.06 22 23 24 B A B Frequencies -- 1386.9964 1464.0534 1465.1946 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6769 0.0428 1.3035 Raman Activ -- 11.2492 21.4599 25.8971 Depolar (P) -- 0.7500 0.3113 0.7500 Depolar (U) -- 0.8571 0.4748 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.08 0.03 -0.02 0.08 0.03 -0.01 2 1 0.16 0.11 -0.10 0.03 0.01 -0.01 0.01 0.00 0.01 3 1 -0.01 -0.07 0.09 0.07 0.20 -0.25 0.07 0.18 -0.24 4 6 0.07 -0.03 0.04 -0.06 -0.01 0.00 -0.06 -0.01 -0.01 5 6 -0.06 -0.02 -0.01 0.00 -0.03 0.01 -0.02 0.01 -0.01 6 1 0.07 -0.01 0.09 -0.06 -0.34 0.47 -0.06 -0.35 0.49 7 1 0.07 -0.20 0.13 0.00 0.04 -0.02 -0.01 -0.13 0.06 8 1 -0.14 0.45 -0.36 -0.04 0.19 -0.08 -0.02 -0.01 -0.05 9 6 -0.03 0.02 0.04 -0.08 -0.03 -0.02 0.08 0.03 0.01 10 1 0.16 0.11 0.10 -0.03 -0.01 -0.01 0.01 0.00 -0.01 11 1 -0.01 -0.07 -0.09 -0.07 -0.20 -0.25 0.07 0.18 0.24 12 6 0.07 -0.03 -0.04 0.06 0.01 0.00 -0.06 -0.01 0.01 13 6 -0.06 -0.02 0.01 0.00 0.03 0.01 -0.02 0.01 0.01 14 1 0.07 -0.01 -0.09 0.06 0.34 0.47 -0.06 -0.35 -0.49 15 1 0.07 -0.20 -0.13 0.00 -0.04 -0.02 -0.01 -0.13 -0.06 16 1 -0.14 0.45 0.36 0.04 -0.19 -0.08 -0.02 -0.01 0.05 25 26 27 A B A Frequencies -- 1484.1479 1511.4929 1614.3917 Red. masses -- 1.2420 1.3230 1.1717 Frc consts -- 1.6119 1.7808 1.7993 IR Inten -- 1.0463 1.4531 2.2880 Raman Activ -- 6.8548 3.4819 11.0891 Depolar (P) -- 0.4926 0.7500 0.1590 Depolar (U) -- 0.6601 0.8571 0.2743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 2 1 0.09 0.04 -0.06 -0.06 -0.02 0.04 -0.40 -0.19 0.15 3 1 -0.02 -0.01 0.04 -0.01 -0.09 0.09 0.02 -0.23 0.34 4 6 0.03 -0.01 0.03 0.03 -0.01 -0.02 0.02 0.04 -0.06 5 6 0.05 -0.07 0.02 -0.01 0.08 -0.08 -0.01 -0.02 0.00 6 1 0.03 0.13 -0.15 0.03 0.06 -0.04 0.02 -0.10 0.16 7 1 -0.01 0.04 -0.06 0.05 -0.57 0.24 0.17 0.01 0.07 8 1 -0.07 0.62 -0.20 0.04 -0.24 0.12 -0.03 0.16 0.09 9 6 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 10 1 -0.09 -0.04 -0.06 -0.06 -0.02 -0.04 0.40 0.19 0.15 11 1 0.02 0.01 0.04 -0.01 -0.09 -0.09 -0.02 0.23 0.34 12 6 -0.03 0.01 0.03 0.03 -0.01 0.02 -0.02 -0.04 -0.06 13 6 -0.05 0.07 0.02 -0.01 0.08 0.08 0.01 0.02 0.00 14 1 -0.03 -0.13 -0.15 0.03 0.06 0.04 -0.02 0.10 0.16 15 1 0.01 -0.04 -0.06 0.05 -0.57 -0.24 -0.17 -0.01 0.07 16 1 0.07 -0.62 -0.20 0.04 -0.24 -0.12 0.03 -0.16 0.09 28 29 30 B B A Frequencies -- 1617.6881 1645.5743 1650.0088 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0634 15.8096 1.3076 Raman Activ -- 16.5136 17.8197 12.1470 Depolar (P) -- 0.7500 0.7500 0.6452 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 2 1 0.42 0.20 -0.16 0.02 0.01 -0.01 -0.13 -0.05 0.05 3 1 -0.03 0.24 -0.36 0.00 0.02 -0.02 0.01 -0.08 0.10 4 6 -0.02 -0.05 0.07 0.00 -0.01 0.00 0.00 0.02 -0.01 5 6 0.01 0.02 -0.02 -0.03 -0.02 -0.04 0.03 0.01 0.05 6 1 -0.02 0.11 -0.18 -0.01 0.00 0.02 0.01 -0.05 0.04 7 1 -0.05 -0.04 -0.02 0.46 0.12 0.13 -0.44 -0.13 -0.11 8 1 0.03 -0.11 0.05 -0.06 0.21 0.45 0.05 -0.14 -0.46 9 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 1 0.42 0.20 0.16 0.02 0.01 0.01 0.13 0.05 0.05 11 1 -0.03 0.24 0.36 0.00 0.02 0.02 -0.01 0.08 0.10 12 6 -0.02 -0.05 -0.07 0.00 -0.01 0.00 0.00 -0.02 -0.01 13 6 0.01 0.02 0.02 -0.03 -0.02 0.04 -0.03 -0.01 0.05 14 1 -0.02 0.11 0.18 -0.01 0.00 -0.02 -0.01 0.05 0.04 15 1 -0.05 -0.04 0.02 0.46 0.12 -0.13 0.44 0.13 -0.11 16 1 0.03 -0.11 -0.05 -0.06 0.21 -0.45 -0.05 0.14 -0.46 31 32 33 B A B Frequencies -- 1858.1658 1858.6693 3184.3026 Red. masses -- 4.0308 4.0963 1.0616 Frc consts -- 8.1998 8.3377 6.3424 IR Inten -- 8.7255 6.5721 15.8750 Raman Activ -- 12.3801 31.8348 44.2072 Depolar (P) -- 0.7500 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.17 -0.12 -0.14 0.17 0.00 0.00 0.00 2 1 -0.33 -0.04 -0.04 0.33 0.04 0.05 0.00 0.00 0.00 3 1 0.17 -0.16 0.29 -0.17 0.16 -0.29 0.01 0.00 0.00 4 6 -0.10 -0.16 0.20 0.10 0.16 -0.20 0.00 0.00 0.00 5 6 0.01 0.02 -0.02 -0.01 -0.02 0.03 0.00 0.02 0.04 6 1 -0.14 0.13 -0.23 0.14 -0.12 0.22 0.00 0.00 0.00 7 1 -0.05 0.05 -0.06 0.02 -0.06 0.06 0.25 -0.24 -0.54 8 1 0.03 -0.09 0.07 -0.02 0.06 -0.10 -0.30 -0.04 0.01 9 6 0.11 0.14 0.17 0.12 0.14 0.17 0.00 0.00 0.00 10 1 -0.33 -0.04 0.04 -0.33 -0.04 0.05 0.00 0.00 0.00 11 1 0.17 -0.16 -0.29 0.17 -0.16 -0.29 0.01 0.00 0.00 12 6 -0.10 -0.16 -0.20 -0.10 -0.16 -0.20 0.00 0.00 0.00 13 6 0.01 0.02 0.02 0.01 0.02 0.03 0.00 0.02 -0.04 14 1 -0.14 0.13 0.23 -0.14 0.12 0.22 0.00 0.00 0.00 15 1 -0.05 0.05 0.06 -0.02 0.06 0.06 0.25 -0.24 0.54 16 1 0.03 -0.09 -0.07 0.02 -0.06 -0.10 -0.30 -0.04 -0.01 34 35 36 A A B Frequencies -- 3197.9016 3224.9178 3241.2962 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3834 6.7524 6.8007 IR Inten -- 51.7321 7.0802 27.2748 Raman Activ -- 185.2807 103.9963 24.5502 Depolar (P) -- 0.0848 0.7467 0.7500 Depolar (U) -- 0.1564 0.8550 0.8571 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 3 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 -0.02 -0.04 -0.06 0.00 0.03 -0.06 0.00 0.02 6 1 0.01 0.00 0.00 -0.06 -0.01 0.00 -0.11 -0.02 -0.01 7 1 -0.23 0.22 0.48 0.14 -0.15 -0.34 0.10 -0.11 -0.24 8 1 0.40 0.06 -0.01 0.57 0.10 0.00 0.62 0.11 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 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 11 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.01 0.02 -0.04 0.06 0.00 0.03 -0.06 0.00 -0.02 14 1 -0.01 0.00 0.00 0.06 0.01 0.00 -0.11 -0.02 0.01 15 1 0.23 -0.22 0.48 -0.14 0.15 -0.34 0.10 -0.11 0.24 16 1 -0.40 -0.06 -0.01 -0.57 -0.10 0.00 0.62 0.11 0.00 37 38 39 A B B Frequencies -- 3303.1785 3304.8821 3316.4505 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0331 IR Inten -- 2.0864 37.2458 6.3894 Raman Activ -- 21.0933 20.7532 6.3433 Depolar (P) -- 0.5725 0.7500 0.7500 Depolar (U) -- 0.7282 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.01 -0.02 0.02 -0.03 -0.02 0.02 2 1 -0.17 0.15 -0.26 -0.18 0.16 -0.28 -0.13 0.11 -0.20 3 1 0.29 0.05 0.02 0.31 0.05 0.02 0.46 0.07 0.03 4 6 -0.04 -0.01 -0.01 -0.04 -0.01 -0.01 0.04 0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.53 0.08 0.05 0.50 0.07 0.05 -0.45 -0.07 -0.04 7 1 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 0.01 0.03 8 1 0.04 0.00 0.00 0.09 0.02 0.00 -0.05 -0.01 0.00 9 6 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.03 -0.02 -0.02 10 1 0.17 -0.15 -0.26 -0.18 0.16 0.28 -0.13 0.11 0.20 11 1 -0.29 -0.05 0.02 0.31 0.05 -0.02 0.46 0.07 -0.03 12 6 0.04 0.01 -0.01 -0.04 -0.01 0.01 0.04 0.01 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.53 -0.08 0.05 0.50 0.07 -0.05 -0.45 -0.07 0.04 15 1 -0.01 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.03 16 1 -0.04 0.00 0.00 0.09 0.02 0.00 -0.05 -0.01 0.00 40 41 42 A A B Frequencies -- 3316.5625 3385.4822 3385.8650 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0222 7.5217 7.5232 IR Inten -- 2.6028 9.9787 32.0144 Raman Activ -- 224.2367 78.1538 48.4198 Depolar (P) -- 0.1378 0.5337 0.7500 Depolar (U) -- 0.2422 0.6959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 -0.05 0.01 -0.04 -0.05 0.01 -0.04 2 1 -0.14 0.12 -0.21 0.25 -0.24 0.42 0.25 -0.24 0.42 3 1 0.47 0.08 0.03 0.42 0.07 0.02 0.42 0.07 0.02 4 6 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.43 -0.06 -0.04 0.11 0.02 0.01 0.12 0.02 0.01 7 1 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 9 6 0.03 0.02 0.02 0.05 -0.01 -0.04 -0.05 0.01 0.04 10 1 0.14 -0.12 -0.21 -0.25 0.24 0.42 0.25 -0.24 -0.42 11 1 -0.47 -0.08 0.03 -0.42 -0.07 0.02 0.42 0.07 -0.02 12 6 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.43 0.06 -0.04 -0.11 -0.02 0.01 0.12 0.02 -0.01 15 1 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 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 -- 314.15989 825.360341011.67683 X -0.03798 0.00000 0.99928 Y 0.99928 0.00000 0.03798 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27570 0.10494 0.08561 Rotational constants (GHZ): 5.74466 2.18661 1.78391 Zero-point vibrational energy 401604.5 (Joules/Mol) 95.98579 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.58 141.33 163.14 416.91 556.28 (Kelvin) 669.79 695.91 982.82 1049.27 1263.52 1336.62 1512.08 1543.09 1549.97 1594.65 1598.04 1667.46 1673.40 1699.22 1879.46 1980.14 1995.58 2106.44 2108.09 2135.36 2174.70 2322.75 2327.49 2367.61 2373.99 2673.48 2674.21 4581.50 4601.06 4639.93 4663.50 4752.53 4754.98 4771.63 4771.79 4870.95 4871.50 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.122191 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.569476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 81.296 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.687 Vibrational 98.544 17.367 16.480 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.489 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.625442D-56 -56.203813 -129.414062 Total V=0 0.142618D+15 14.154173 32.591188 Vib (Bot) 0.233429D-68 -68.631845 -158.030663 Vib (Bot) 1 0.324269D+01 0.510906 1.176404 Vib (Bot) 2 0.209001D+01 0.320148 0.737168 Vib (Bot) 3 0.180491D+01 0.256457 0.590513 Vib (Bot) 4 0.660044D+00 -0.180427 -0.415449 Vib (Bot) 5 0.465454D+00 -0.332123 -0.764742 Vib (Bot) 6 0.363692D+00 -0.439266 -1.011448 Vib (Bot) 7 0.344682D+00 -0.462581 -1.065132 Vib (V=0) 0.532281D+02 1.726141 3.974587 Vib (V=0) 1 0.378101D+01 0.577608 1.329992 Vib (V=0) 2 0.264898D+01 0.423079 0.974176 Vib (V=0) 3 0.237289D+01 0.375278 0.864109 Vib (V=0) 4 0.132804D+01 0.123213 0.283708 Vib (V=0) 5 0.118312D+01 0.073027 0.168152 Vib (V=0) 6 0.111828D+01 0.048551 0.111793 Vib (V=0) 7 0.110729D+01 0.044263 0.101919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916715D+05 4.962234 11.425967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005314 -0.000006958 -0.000000125 2 1 0.000002855 0.000003106 0.000000019 3 1 0.000002307 0.000001713 -0.000001496 4 6 -0.000014601 0.000007135 0.000002989 5 6 0.000009256 -0.000004967 -0.000002034 6 1 0.000003524 -0.000002603 0.000001128 7 1 -0.000004070 0.000001332 -0.000000556 8 1 -0.000001413 0.000001259 -0.000002363 9 6 0.000005283 -0.000006981 0.000000125 10 1 -0.000002841 0.000003118 -0.000000019 11 1 -0.000002300 0.000001723 0.000001496 12 6 0.000014633 0.000007071 -0.000002989 13 6 -0.000009278 -0.000004926 0.000002034 14 1 -0.000003536 -0.000002588 -0.000001128 15 1 0.000004076 0.000001314 0.000000556 16 1 0.000001419 0.000001253 0.000002363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014633 RMS 0.000004747 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010276 RMS 0.000003236 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 --- 0.00162 0.00209 0.00348 0.02404 0.02462 Eigenvalues --- 0.03666 0.03731 0.04755 0.05155 0.05163 Eigenvalues --- 0.05230 0.05245 0.05293 0.08768 0.09644 Eigenvalues --- 0.12646 0.12735 0.12938 0.13487 0.14047 Eigenvalues --- 0.14487 0.15717 0.16041 0.19304 0.20062 Eigenvalues --- 0.22581 0.24560 0.29870 0.33081 0.33099 Eigenvalues --- 0.36335 0.36336 0.37264 0.37522 0.38898 Eigenvalues --- 0.38925 0.39522 0.39528 0.39969 0.39980 Eigenvalues --- 0.74335 0.74429 Angle between quadratic step and forces= 47.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.39D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R4 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R7 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R8 2.93063 0.00001 0.00000 0.00000 0.00000 2.93062 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R12 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R15 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A2 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A3 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A4 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A5 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A6 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A7 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A8 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A9 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A10 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A11 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A12 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A14 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A15 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A16 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A17 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A18 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A19 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A20 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A21 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A22 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A23 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A24 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 D1 -3.13879 0.00000 0.00000 -0.00008 -0.00008 -3.13886 D2 0.00199 0.00000 0.00000 -0.00004 -0.00004 0.00195 D3 0.00570 0.00000 0.00000 0.00003 0.00003 0.00573 D4 -3.13670 0.00000 0.00000 0.00007 0.00007 -3.13664 D5 2.02302 0.00000 0.00000 -0.00003 -0.00003 2.02299 D6 -0.03208 0.00000 0.00000 0.00001 0.00001 -0.03207 D7 -2.16308 0.00000 0.00000 -0.00001 -0.00001 -2.16310 D8 -1.11779 0.00000 0.00000 -0.00006 -0.00006 -1.11785 D9 3.11029 0.00000 0.00000 -0.00002 -0.00002 3.11027 D10 0.97929 0.00000 0.00000 -0.00005 -0.00005 0.97924 D11 1.11997 0.00000 0.00000 0.00003 0.00003 1.12000 D12 -3.05695 0.00000 0.00000 0.00002 0.00002 -3.05694 D13 -1.01535 0.00000 0.00000 0.00003 0.00003 -1.01532 D14 -3.05695 0.00000 0.00000 0.00002 0.00002 -3.05694 D15 -0.95069 0.00000 0.00000 0.00000 0.00000 -0.95069 D16 1.09091 0.00000 0.00000 0.00001 0.00001 1.09092 D17 -1.01535 0.00000 0.00000 0.00003 0.00003 -1.01532 D18 1.09091 0.00000 0.00000 0.00001 0.00001 1.09092 D19 3.13252 0.00000 0.00000 0.00002 0.00002 3.13254 D20 -3.13879 0.00000 0.00000 -0.00008 -0.00008 -3.13886 D21 0.00199 0.00000 0.00000 -0.00004 -0.00004 0.00195 D22 0.00570 0.00000 0.00000 0.00003 0.00003 0.00573 D23 -3.13670 0.00000 0.00000 0.00007 0.00007 -3.13664 D24 -2.16308 0.00000 0.00000 -0.00001 -0.00001 -2.16310 D25 2.02302 0.00000 0.00000 -0.00003 -0.00003 2.02299 D26 -0.03208 0.00000 0.00000 0.00001 0.00001 -0.03207 D27 0.97929 0.00000 0.00000 -0.00005 -0.00005 0.97924 D28 -1.11779 0.00000 0.00000 -0.00006 -0.00006 -1.11785 D29 3.11029 0.00000 0.00000 -0.00002 -0.00002 3.11027 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.173747D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8382 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8623 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.9751 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.7048 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(4,5,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(4,5,13) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.389 -DE/DX = 0.0 ! ! A12 A(8,5,13) 109.5498 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8382 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8623 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.9751 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.7048 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(5,13,12) 112.0405 -DE/DX = 0.0 ! ! A20 A(5,13,15) 108.389 -DE/DX = 0.0 ! ! A21 A(5,13,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8392 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.1143 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3267 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7198 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 115.9105 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -1.8382 -DE/DX = 0.0 ! ! D7 D(1,4,5,13) -123.9356 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -64.0448 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 178.2065 -DE/DX = 0.0 ! ! D10 D(6,4,5,13) 56.1091 -DE/DX = 0.0 ! ! D11 D(4,5,13,12) 64.1694 -DE/DX = 0.0 ! ! D12 D(4,5,13,15) -175.1506 -DE/DX = 0.0 ! ! D13 D(4,5,13,16) -58.1754 -DE/DX = 0.0 ! ! D14 D(7,5,13,12) -175.1506 -DE/DX = 0.0 ! ! D15 D(7,5,13,15) -54.4705 -DE/DX = 0.0 ! ! D16 D(7,5,13,16) 62.5047 -DE/DX = 0.0 ! ! D17 D(8,5,13,12) -58.1754 -DE/DX = 0.0 ! ! D18 D(8,5,13,15) 62.5047 -DE/DX = 0.0 ! ! D19 D(8,5,13,16) 179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.8392 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.1143 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3267 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.7198 -DE/DX = 0.0 ! ! D24 D(9,12,13,5) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) 115.9105 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -1.8382 -DE/DX = 0.0 ! ! D27 D(14,12,13,5) 56.1091 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -64.0448 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.2065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G|C6H10|DV1111|17-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-2.1351964461,0.9910891395,0.4997165093|H,-2. 6768116074,1.8170466237,0.0797346738|H,-2.1285489988,0.9220388255,1.57 20671747|C,-1.5113793224,0.1137136289,-0.2566073939|C,-0.734055968,-1. 0725570013,0.2566840716|H,-1.5370374827,0.2188699565,-1.3279811429|H,- 1.2159299207,-1.9885810851,-0.0752404426|H,-0.7381480481,-1.0772291211 ,1.3416129948|C,2.1395646983,0.9816610139,-0.4996426754|H,2.6848323077 ,1.8051802777,-0.0795989311|H,2.1326116987,0.9127213115,-1.5719985199| C,1.5118680276,0.1069999683,0.2566154696|C,0.729298872,-1.0757780473,- 0.2567649119|H,1.5379914527,0.2119612128,1.3279971048|H,1.2071113467,- 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 14:22:09 2014.