Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4684. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\am1410\3rdyearphylab\mamchair631g.chk Default route: MaxDisk=10GB -------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- opt freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41266 -0.00004 -0.27755 H 1.80462 -0.00013 -1.27949 C 0.97712 -1.2061 0.25681 C 0.97711 1.20617 0.25667 H 0.82312 1.27835 1.31739 H 1.30073 2.12565 -0.19893 H 0.82272 -1.27814 1.31745 H 1.30056 -2.1257 -0.19866 C -1.41266 -0.00006 0.27755 H -1.80462 -0.00016 1.27949 C -0.97712 1.20616 -0.25667 C -0.9771 -1.20612 -0.25681 H -0.8227 -1.27815 -1.31745 H -1.30053 -2.12572 0.19866 H -0.82314 1.27834 -1.31739 H -1.30076 2.12563 0.19893 Add virtual bond connecting atoms C11 and C4 Dist= 3.82D+00. Add virtual bond connecting atoms C12 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3892 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(3,7) 1.0742 estimate D2E/DX2 ! ! R5 R(3,8) 1.076 estimate D2E/DX2 ! ! R6 R(3,12) 2.0206 estimate D2E/DX2 ! ! R7 R(4,5) 1.0743 estimate D2E/DX2 ! ! R8 R(4,6) 1.076 estimate D2E/DX2 ! ! R9 R(4,11) 2.0205 estimate D2E/DX2 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,12) 1.3892 estimate D2E/DX2 ! ! R13 R(11,15) 1.0743 estimate D2E/DX2 ! ! R14 R(11,16) 1.076 estimate D2E/DX2 ! ! R15 R(12,13) 1.0742 estimate D2E/DX2 ! ! R16 R(12,14) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1883 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.1907 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.5027 estimate D2E/DX2 ! ! A4 A(1,3,7) 118.8864 estimate D2E/DX2 ! ! A5 A(1,3,8) 119.0076 estimate D2E/DX2 ! ! A6 A(1,3,12) 101.8557 estimate D2E/DX2 ! ! A7 A(7,3,8) 113.819 estimate D2E/DX2 ! ! A8 A(7,3,12) 96.4285 estimate D2E/DX2 ! ! A9 A(8,3,12) 100.5515 estimate D2E/DX2 ! ! A10 A(1,4,5) 118.8799 estimate D2E/DX2 ! ! A11 A(1,4,6) 119.0013 estimate D2E/DX2 ! ! A12 A(1,4,11) 101.86 estimate D2E/DX2 ! ! A13 A(5,4,6) 113.8146 estimate D2E/DX2 ! ! A14 A(5,4,11) 96.4435 estimate D2E/DX2 ! ! A15 A(6,4,11) 100.5635 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1908 estimate D2E/DX2 ! ! A17 A(10,9,12) 118.1883 estimate D2E/DX2 ! ! A18 A(11,9,12) 120.5027 estimate D2E/DX2 ! ! A19 A(4,11,9) 101.86 estimate D2E/DX2 ! ! A20 A(4,11,15) 96.4435 estimate D2E/DX2 ! ! A21 A(4,11,16) 100.5635 estimate D2E/DX2 ! ! A22 A(9,11,15) 118.8798 estimate D2E/DX2 ! ! A23 A(9,11,16) 119.0013 estimate D2E/DX2 ! ! A24 A(15,11,16) 113.8146 estimate D2E/DX2 ! ! A25 A(3,12,9) 101.8558 estimate D2E/DX2 ! ! A26 A(3,12,13) 96.4285 estimate D2E/DX2 ! ! A27 A(3,12,14) 100.5513 estimate D2E/DX2 ! ! A28 A(9,12,13) 118.8864 estimate D2E/DX2 ! ! A29 A(9,12,14) 119.0077 estimate D2E/DX2 ! ! A30 A(13,12,14) 113.8189 estimate D2E/DX2 ! ! D1 D(2,1,3,7) 164.4962 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 18.0555 estimate D2E/DX2 ! ! D3 D(2,1,3,12) -91.2345 estimate D2E/DX2 ! ! D4 D(4,1,3,7) -35.8205 estimate D2E/DX2 ! ! D5 D(4,1,3,8) 177.7389 estimate D2E/DX2 ! ! D6 D(4,1,3,12) 68.4489 estimate D2E/DX2 ! ! D7 D(2,1,4,5) -164.4719 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -18.0644 estimate D2E/DX2 ! ! D9 D(2,1,4,11) 91.2404 estimate D2E/DX2 ! ! D10 D(3,1,4,5) 35.8452 estimate D2E/DX2 ! ! D11 D(3,1,4,6) -177.7472 estimate D2E/DX2 ! ! D12 D(3,1,4,11) -68.4424 estimate D2E/DX2 ! ! D13 D(1,3,12,9) -54.9768 estimate D2E/DX2 ! ! D14 D(1,3,12,13) 66.381 estimate D2E/DX2 ! ! D15 D(1,3,12,14) -177.8732 estimate D2E/DX2 ! ! D16 D(7,3,12,9) 66.381 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -172.2613 estimate D2E/DX2 ! ! D18 D(7,3,12,14) -56.5154 estimate D2E/DX2 ! ! D19 D(8,3,12,9) -177.8732 estimate D2E/DX2 ! ! D20 D(8,3,12,13) -56.5154 estimate D2E/DX2 ! ! D21 D(8,3,12,14) 59.2305 estimate D2E/DX2 ! ! D22 D(1,4,11,9) 54.9582 estimate D2E/DX2 ! ! D23 D(1,4,11,15) -66.3985 estimate D2E/DX2 ! ! D24 D(1,4,11,16) 177.8536 estimate D2E/DX2 ! ! D25 D(5,4,11,9) -66.3985 estimate D2E/DX2 ! ! D26 D(5,4,11,15) 172.2448 estimate D2E/DX2 ! ! D27 D(5,4,11,16) 56.4969 estimate D2E/DX2 ! ! D28 D(6,4,11,9) 177.8537 estimate D2E/DX2 ! ! D29 D(6,4,11,15) 56.497 estimate D2E/DX2 ! ! D30 D(6,4,11,16) -59.2509 estimate D2E/DX2 ! ! D31 D(10,9,11,4) 91.2406 estimate D2E/DX2 ! ! D32 D(10,9,11,15) -164.4717 estimate D2E/DX2 ! ! D33 D(10,9,11,16) -18.0642 estimate D2E/DX2 ! ! D34 D(12,9,11,4) -68.4424 estimate D2E/DX2 ! ! D35 D(12,9,11,15) 35.8453 estimate D2E/DX2 ! ! D36 D(12,9,11,16) -177.7472 estimate D2E/DX2 ! ! D37 D(10,9,12,3) -91.2346 estimate D2E/DX2 ! ! D38 D(10,9,12,13) 164.496 estimate D2E/DX2 ! ! D39 D(10,9,12,14) 18.0553 estimate D2E/DX2 ! ! D40 D(11,9,12,3) 68.4489 estimate D2E/DX2 ! ! D41 D(11,9,12,13) -35.8205 estimate D2E/DX2 ! ! D42 D(11,9,12,14) 177.7388 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412656 -0.000040 -0.277554 2 1 0 1.804620 -0.000134 -1.279486 3 6 0 0.977120 -1.206104 0.256811 4 6 0 0.977106 1.206167 0.256673 5 1 0 0.823119 1.278354 1.317385 6 1 0 1.300727 2.125645 -0.198929 7 1 0 0.822716 -1.278141 1.317452 8 1 0 1.300559 -2.125699 -0.198663 9 6 0 -1.412656 -0.000058 0.277554 10 1 0 -1.804622 -0.000158 1.279485 11 6 0 -0.977122 1.206155 -0.256673 12 6 0 -0.977104 -1.206116 -0.256811 13 1 0 -0.822699 -1.278151 -1.317452 14 1 0 -1.300529 -2.125716 0.198663 15 1 0 -0.823137 1.278344 -1.317385 16 1 0 -1.300755 2.125629 0.198930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389182 2.121162 0.000000 4 C 1.389258 2.121256 2.412271 0.000000 5 H 2.127364 3.056406 2.705747 1.074259 0.000000 6 H 2.130081 2.437303 3.378309 1.075985 1.801449 7 H 2.127349 3.056391 1.074239 2.705711 2.556495 8 H 2.130074 2.437269 1.075976 3.378355 3.756851 9 C 2.879329 3.574247 2.676940 2.677009 2.777458 10 H 3.574248 4.424360 3.199728 3.199902 2.922508 11 C 2.677010 3.199901 3.146700 2.020527 2.392434 12 C 2.676939 3.199726 2.020594 3.146699 3.448404 13 H 2.777007 2.921913 2.392246 3.448043 4.023282 14 H 3.479462 4.042892 2.456980 4.036388 4.165227 15 H 2.777460 2.922507 3.448405 2.392435 3.106794 16 H 3.479670 4.043258 4.036398 2.457111 2.545517 6 7 8 9 10 6 H 0.000000 7 H 3.756816 0.000000 8 H 4.251344 1.801470 0.000000 9 C 3.479669 2.777008 3.479464 0.000000 10 H 4.043258 2.921915 4.042894 1.075873 0.000000 11 C 2.457111 3.448045 4.036390 1.389258 2.121256 12 C 4.036396 2.392247 2.456982 1.389182 2.121162 13 H 4.164836 3.106463 2.545241 2.127349 3.056390 14 H 4.999868 2.545239 2.631260 2.130075 2.437270 15 H 2.545518 4.023284 4.165229 2.127363 3.056405 16 H 2.631730 4.164837 4.999870 2.130082 2.437304 11 12 13 14 15 11 C 0.000000 12 C 2.412271 0.000000 13 H 2.705712 1.074239 0.000000 14 H 3.378356 1.075976 1.801470 0.000000 15 H 1.074259 2.705747 2.556495 3.756851 0.000000 16 H 1.075986 3.378309 3.756816 4.251345 1.801450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412656 -0.000038 0.277554 2 1 0 -1.804620 -0.000132 1.279486 3 6 0 -0.977121 -1.206103 -0.256811 4 6 0 -0.977105 1.206168 -0.256673 5 1 0 -0.823118 1.278355 -1.317385 6 1 0 -1.300725 2.125646 0.198929 7 1 0 -0.822717 -1.278140 -1.317452 8 1 0 -1.300561 -2.125698 0.198663 9 6 0 1.412656 -0.000059 -0.277554 10 1 0 1.804622 -0.000160 -1.279485 11 6 0 0.977123 1.206154 0.256673 12 6 0 0.977103 -1.206117 0.256811 13 1 0 0.822698 -1.278152 1.317452 14 1 0 1.300527 -2.125717 -0.198663 15 1 0 0.823138 1.278343 1.317385 16 1 0 1.300757 2.125628 -0.198930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909580 4.0331957 2.4714717 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7570689501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554466512 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18063 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80946 -0.75414 -0.69866 -0.63359 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47459 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40539 -0.37427 -0.36277 -0.35924 -0.35146 Alpha occ. eigenvalues -- -0.33792 -0.25142 -0.19866 Alpha virt. eigenvalues -- 0.00317 0.05037 0.11103 0.11485 0.13348 Alpha virt. eigenvalues -- 0.14415 0.15289 0.15851 0.19328 0.19532 Alpha virt. eigenvalues -- 0.20367 0.20554 0.22951 0.31508 0.32011 Alpha virt. eigenvalues -- 0.36214 0.36529 0.50415 0.50721 0.51344 Alpha virt. eigenvalues -- 0.52544 0.57456 0.57523 0.60769 0.63213 Alpha virt. eigenvalues -- 0.63415 0.65709 0.67291 0.73326 0.75335 Alpha virt. eigenvalues -- 0.80031 0.81749 0.82568 0.85338 0.87111 Alpha virt. eigenvalues -- 0.87619 0.88488 0.91300 0.95034 0.95383 Alpha virt. eigenvalues -- 0.96022 0.97171 0.99107 1.07666 1.17187 Alpha virt. eigenvalues -- 1.18946 1.22724 1.23581 1.38019 1.39792 Alpha virt. eigenvalues -- 1.41893 1.54298 1.56247 1.56316 1.73336 Alpha virt. eigenvalues -- 1.74431 1.74787 1.79715 1.81784 1.90162 Alpha virt. eigenvalues -- 1.99377 2.02599 2.04823 2.07416 2.08767 Alpha virt. eigenvalues -- 2.10253 2.24487 2.27061 2.27312 2.27759 Alpha virt. eigenvalues -- 2.30197 2.30997 2.33063 2.50903 2.54263 Alpha virt. eigenvalues -- 2.60300 2.60526 2.77895 2.81352 2.86811 Alpha virt. eigenvalues -- 2.89760 4.17399 4.27043 4.28240 4.41844 Alpha virt. eigenvalues -- 4.42266 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786213 0.379945 0.566741 0.566636 -0.033448 -0.028275 2 H 0.379945 0.617835 -0.054913 -0.054912 0.005998 -0.007561 3 C 0.566741 -0.054913 5.088265 -0.046264 -0.009270 0.005827 4 C 0.566636 -0.054912 -0.046264 5.088233 0.377036 0.362196 5 H -0.033448 0.005998 -0.009270 0.377036 0.571792 -0.042445 6 H -0.028275 -0.007561 0.005827 0.362196 -0.042445 0.574660 7 H -0.033447 0.005999 0.377042 -0.009270 0.005318 -0.000096 8 H -0.028273 -0.007562 0.362197 0.005827 -0.000096 -0.000231 9 C -0.052404 -0.000374 -0.038305 -0.038298 -0.006975 0.001938 10 H -0.000374 0.000027 -0.001123 -0.001119 0.001548 -0.000045 11 C -0.038298 -0.001119 -0.023405 0.137445 -0.020621 -0.008713 12 C -0.038306 -0.001123 0.137320 -0.023405 -0.000204 0.000595 13 H -0.006980 0.001550 -0.020626 -0.000204 0.000080 -0.000044 14 H 0.001938 -0.000045 -0.008709 0.000595 -0.000044 -0.000002 15 H -0.006975 0.001548 -0.000204 -0.020621 0.002257 -0.002027 16 H 0.001938 -0.000045 0.000595 -0.008713 -0.002027 -0.000770 7 8 9 10 11 12 1 C -0.033447 -0.028273 -0.052404 -0.000374 -0.038298 -0.038306 2 H 0.005999 -0.007562 -0.000374 0.000027 -0.001119 -0.001123 3 C 0.377042 0.362197 -0.038305 -0.001123 -0.023405 0.137320 4 C -0.009270 0.005827 -0.038298 -0.001119 0.137445 -0.023405 5 H 0.005318 -0.000096 -0.006975 0.001548 -0.020621 -0.000204 6 H -0.000096 -0.000231 0.001938 -0.000045 -0.008713 0.000595 7 H 0.571786 -0.042447 -0.006980 0.001550 -0.000204 -0.020626 8 H -0.042447 0.574651 0.001938 -0.000045 0.000595 -0.008709 9 C -0.006980 0.001938 4.786213 0.379945 0.566635 0.566741 10 H 0.001550 -0.000045 0.379945 0.617835 -0.054912 -0.054913 11 C -0.000204 0.000595 0.566635 -0.054912 5.088233 -0.046264 12 C -0.020626 -0.008709 0.566741 -0.054913 -0.046264 5.088264 13 H 0.002259 -0.002028 -0.033447 0.005999 -0.009270 0.377042 14 H -0.002028 -0.000772 -0.028273 -0.007562 0.005827 0.362197 15 H 0.000080 -0.000044 -0.033448 0.005998 0.377036 -0.009270 16 H -0.000044 -0.000002 -0.028275 -0.007561 0.362196 0.005827 13 14 15 16 1 C -0.006980 0.001938 -0.006975 0.001938 2 H 0.001550 -0.000045 0.001548 -0.000045 3 C -0.020626 -0.008709 -0.000204 0.000595 4 C -0.000204 0.000595 -0.020621 -0.008713 5 H 0.000080 -0.000044 0.002257 -0.002027 6 H -0.000044 -0.000002 -0.002027 -0.000770 7 H 0.002259 -0.002028 0.000080 -0.000044 8 H -0.002028 -0.000772 -0.000044 -0.000002 9 C -0.033447 -0.028273 -0.033448 -0.028275 10 H 0.005999 -0.007562 0.005998 -0.007561 11 C -0.009270 0.005827 0.377036 0.362196 12 C 0.377042 0.362197 -0.009270 0.005827 13 H 0.571786 -0.042447 0.005318 -0.000096 14 H -0.042447 0.574651 -0.000096 -0.000231 15 H 0.005318 -0.000096 0.571792 -0.042445 16 H -0.000096 -0.000231 -0.042445 0.574660 Mulliken charges: 1 1 C -0.036630 2 H 0.114751 3 C -0.335167 4 C -0.335162 5 H 0.151103 6 H 0.144993 7 H 0.151110 8 H 0.145001 9 C -0.036630 10 H 0.114751 11 C -0.335162 12 C -0.335167 13 H 0.151110 14 H 0.145001 15 H 0.151103 16 H 0.144993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078121 3 C -0.039055 4 C -0.039066 9 C 0.078121 11 C -0.039066 12 C -0.039055 Electronic spatial extent (au): = 567.6130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2002 YY= -35.4648 ZZ= -36.1371 XY= 0.0001 XZ= -1.7065 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2662 YY= 2.4692 ZZ= 1.7970 XY= 0.0001 XZ= -1.7065 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0032 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0018 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7617 YYYY= -312.4293 ZZZZ= -90.7461 XXXY= 0.0004 XXXZ= -10.3689 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -1.5153 ZZZY= 0.0000 XXYY= -110.9473 XXZZ= -72.9788 YYZZ= -69.1371 XXYZ= 0.0000 YYXZ= -3.5259 ZZXY= 0.0000 N-N= 2.317570689501D+02 E-N=-1.005909665483D+03 KE= 2.325130328445D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009010506 0.000016644 0.004096945 2 1 0.002570975 0.000002166 -0.009819164 3 6 -0.005834767 -0.002208421 -0.004163356 4 6 -0.005853479 0.002192609 -0.004174278 5 1 -0.000713421 0.001034392 0.009229537 6 1 0.003746934 0.008028094 -0.002745116 7 1 -0.000701742 -0.001034210 0.009242769 8 1 0.003755775 -0.008031134 -0.002742995 9 6 -0.009010600 0.000016618 -0.004097065 10 1 -0.002570924 0.000002214 0.009819333 11 6 0.005853279 0.002192810 0.004174689 12 6 0.005834913 -0.002208652 0.004163233 13 1 0.000701791 -0.001034188 -0.009242766 14 1 -0.003755820 -0.008031078 0.002742973 15 1 0.000713489 0.001034458 -0.009229629 16 1 -0.003746909 0.008027679 0.002744892 ------------------------------------------------------------------- Cartesian Forces: Max 0.009819333 RMS 0.005242696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012709141 RMS 0.004224301 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01615 0.02297 0.02347 0.03459 Eigenvalues --- 0.04455 0.04465 0.05979 0.05989 0.06168 Eigenvalues --- 0.06636 0.06934 0.06947 0.07007 0.07984 Eigenvalues --- 0.07990 0.08002 0.08007 0.08491 0.08685 Eigenvalues --- 0.09236 0.10529 0.11493 0.14268 0.14737 Eigenvalues --- 0.15081 0.16957 0.22074 0.36484 0.36484 Eigenvalues --- 0.36485 0.36485 0.36498 0.36498 0.36697 Eigenvalues --- 0.36697 0.36699 0.36699 0.43199 0.44706 Eigenvalues --- 0.47455 0.47455 RFO step: Lambda=-4.39293429D-03 EMin= 7.87107942D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01992048 RMS(Int)= 0.00013214 Iteration 2 RMS(Cart)= 0.00007924 RMS(Int)= 0.00005387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.01009 0.00000 0.02732 0.02732 2.06042 R2 2.62517 0.01271 0.00000 0.02653 0.02653 2.65171 R3 2.62532 0.01269 0.00000 0.02650 0.02650 2.65181 R4 2.03002 0.00929 0.00000 0.02501 0.02501 2.05503 R5 2.03330 0.00916 0.00000 0.02480 0.02480 2.05810 R6 3.81837 0.00277 0.00000 0.03104 0.03104 3.84941 R7 2.03006 0.00928 0.00000 0.02498 0.02498 2.05504 R8 2.03332 0.00915 0.00000 0.02479 0.02479 2.05811 R9 3.81824 0.00273 0.00000 0.03056 0.03056 3.84880 R10 2.03311 0.01009 0.00000 0.02732 0.02732 2.06042 R11 2.62532 0.01269 0.00000 0.02650 0.02650 2.65181 R12 2.62517 0.01271 0.00000 0.02653 0.02653 2.65171 R13 2.03006 0.00928 0.00000 0.02498 0.02498 2.05504 R14 2.03332 0.00915 0.00000 0.02479 0.02479 2.05811 R15 2.03002 0.00929 0.00000 0.02501 0.02501 2.05503 R16 2.03330 0.00916 0.00000 0.02480 0.02480 2.05810 A1 2.06278 -0.00025 0.00000 -0.00585 -0.00595 2.05682 A2 2.06282 -0.00026 0.00000 -0.00590 -0.00600 2.05682 A3 2.10317 0.00019 0.00000 0.00289 0.00272 2.10589 A4 2.07496 -0.00033 0.00000 -0.00493 -0.00498 2.06998 A5 2.07707 0.00006 0.00000 0.00087 0.00073 2.07781 A6 1.77772 0.00057 0.00000 0.01069 0.01063 1.78834 A7 1.98652 -0.00042 0.00000 -0.00799 -0.00804 1.97848 A8 1.68299 -0.00025 0.00000 -0.00005 -0.00001 1.68299 A9 1.75495 0.00087 0.00000 0.01024 0.01021 1.76517 A10 2.07484 -0.00032 0.00000 -0.00487 -0.00492 2.06992 A11 2.07696 0.00005 0.00000 0.00087 0.00074 2.07770 A12 1.77779 0.00058 0.00000 0.01074 0.01068 1.78847 A13 1.98644 -0.00041 0.00000 -0.00797 -0.00801 1.97842 A14 1.68326 -0.00027 0.00000 -0.00016 -0.00012 1.68313 A15 1.75516 0.00086 0.00000 0.01012 0.01009 1.76526 A16 2.06282 -0.00026 0.00000 -0.00590 -0.00600 2.05682 A17 2.06277 -0.00025 0.00000 -0.00585 -0.00595 2.05682 A18 2.10317 0.00019 0.00000 0.00289 0.00272 2.10589 A19 1.77779 0.00058 0.00000 0.01074 0.01068 1.78847 A20 1.68326 -0.00027 0.00000 -0.00016 -0.00012 1.68313 A21 1.75516 0.00086 0.00000 0.01012 0.01009 1.76526 A22 2.07484 -0.00032 0.00000 -0.00487 -0.00492 2.06992 A23 2.07696 0.00005 0.00000 0.00087 0.00074 2.07770 A24 1.98644 -0.00041 0.00000 -0.00797 -0.00801 1.97842 A25 1.77772 0.00057 0.00000 0.01069 0.01063 1.78834 A26 1.68299 -0.00025 0.00000 -0.00005 -0.00001 1.68299 A27 1.75495 0.00087 0.00000 0.01024 0.01021 1.76517 A28 2.07496 -0.00033 0.00000 -0.00493 -0.00498 2.06998 A29 2.07708 0.00006 0.00000 0.00087 0.00073 2.07781 A30 1.98652 -0.00042 0.00000 -0.00799 -0.00804 1.97848 D1 2.87100 -0.00009 0.00000 0.00182 0.00185 2.87285 D2 0.31513 0.00130 0.00000 0.02654 0.02652 0.34165 D3 -1.59234 -0.00016 0.00000 0.00666 0.00664 -1.58571 D4 -0.62519 -0.00115 0.00000 -0.02727 -0.02724 -0.65243 D5 3.10213 0.00024 0.00000 -0.00255 -0.00257 3.09956 D6 1.19466 -0.00122 0.00000 -0.02244 -0.02245 1.17220 D7 -2.87058 0.00009 0.00000 -0.00203 -0.00205 -2.87263 D8 -0.31528 -0.00130 0.00000 -0.02656 -0.02654 -0.34182 D9 1.59245 0.00016 0.00000 -0.00678 -0.00675 1.58569 D10 0.62562 0.00114 0.00000 0.02706 0.02703 0.65264 D11 -3.10227 -0.00024 0.00000 0.00253 0.00254 -3.09973 D12 -1.19455 0.00122 0.00000 0.02231 0.02233 -1.17222 D13 -0.95953 0.00067 0.00000 0.01193 0.01200 -0.94752 D14 1.15857 0.00040 0.00000 0.00949 0.00953 1.16810 D15 -3.10447 0.00009 0.00000 0.00337 0.00337 -3.10110 D16 1.15857 0.00040 0.00000 0.00949 0.00953 1.16810 D17 -3.00653 0.00012 0.00000 0.00705 0.00706 -2.99947 D18 -0.98638 -0.00019 0.00000 0.00093 0.00090 -0.98548 D19 -3.10447 0.00009 0.00000 0.00337 0.00337 -3.10110 D20 -0.98638 -0.00019 0.00000 0.00093 0.00090 -0.98548 D21 1.03377 -0.00050 0.00000 -0.00519 -0.00526 1.02851 D22 0.95920 -0.00067 0.00000 -0.01171 -0.01179 0.94741 D23 -1.15887 -0.00040 0.00000 -0.00932 -0.00936 -1.16824 D24 3.10413 -0.00008 0.00000 -0.00317 -0.00317 3.10096 D25 -1.15887 -0.00040 0.00000 -0.00932 -0.00936 -1.16824 D26 3.00624 -0.00012 0.00000 -0.00693 -0.00694 2.99930 D27 0.98606 0.00019 0.00000 -0.00078 -0.00075 0.98531 D28 3.10413 -0.00008 0.00000 -0.00317 -0.00317 3.10096 D29 0.98606 0.00019 0.00000 -0.00078 -0.00075 0.98531 D30 -1.03412 0.00050 0.00000 0.00537 0.00544 -1.02868 D31 1.59245 0.00016 0.00000 -0.00678 -0.00676 1.58569 D32 -2.87057 0.00009 0.00000 -0.00203 -0.00205 -2.87263 D33 -0.31528 -0.00130 0.00000 -0.02656 -0.02654 -0.34182 D34 -1.19455 0.00122 0.00000 0.02231 0.02233 -1.17222 D35 0.62562 0.00114 0.00000 0.02706 0.02703 0.65265 D36 -3.10227 -0.00024 0.00000 0.00253 0.00254 -3.09973 D37 -1.59234 -0.00016 0.00000 0.00666 0.00664 -1.58571 D38 2.87100 -0.00009 0.00000 0.00182 0.00185 2.87285 D39 0.31512 0.00130 0.00000 0.02655 0.02653 0.34165 D40 1.19466 -0.00122 0.00000 -0.02244 -0.02245 1.17220 D41 -0.62519 -0.00115 0.00000 -0.02727 -0.02724 -0.65243 D42 3.10213 0.00024 0.00000 -0.00255 -0.00256 3.09956 Item Value Threshold Converged? Maximum Force 0.012709 0.000450 NO RMS Force 0.004224 0.000300 NO Maximum Displacement 0.045260 0.001800 NO RMS Displacement 0.019904 0.001200 NO Predicted change in Energy=-2.243835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435797 -0.000011 -0.274386 2 1 0 1.827014 -0.000030 -1.292112 3 6 0 0.986082 -1.219252 0.254992 4 6 0 0.985922 1.219273 0.254907 5 1 0 0.834135 1.296087 1.328998 6 1 0 1.321261 2.149596 -0.201375 7 1 0 0.834091 -1.295983 1.329054 8 1 0 1.321342 -2.149629 -0.201230 9 6 0 -1.435797 -0.000030 0.274386 10 1 0 -1.827015 -0.000054 1.292112 11 6 0 -0.985938 1.219260 -0.254907 12 6 0 -0.986066 -1.219265 -0.254992 13 1 0 -0.834074 -1.295993 -1.329055 14 1 0 -1.321313 -2.149647 0.201230 15 1 0 -0.834153 1.296077 -1.328998 16 1 0 -1.321290 2.149578 0.201375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090329 0.000000 3 C 1.403222 2.141776 0.000000 4 C 1.403279 2.141823 2.438525 0.000000 5 H 2.147722 3.088033 2.739254 1.087479 0.000000 6 H 2.153894 2.463003 3.416102 1.089103 1.818738 7 H 2.147700 3.088026 1.087474 2.739225 2.592070 8 H 2.153906 2.463028 1.089100 3.416148 3.801570 9 C 2.923560 3.619372 2.711527 2.711421 2.818637 10 H 3.619373 4.475505 3.236600 3.236536 2.960247 11 C 2.711421 3.236536 3.177295 2.036699 2.413985 12 C 2.711527 3.236599 2.037021 3.177295 3.485564 13 H 2.818547 2.960114 2.414138 3.485381 4.070264 14 H 3.528285 4.094251 2.488493 4.083606 4.217926 15 H 2.818638 2.960247 3.485565 2.413986 3.138172 16 H 3.528259 4.094281 4.083609 2.488284 2.577952 6 7 8 9 10 6 H 0.000000 7 H 3.801520 0.000000 8 H 4.299225 1.818763 0.000000 9 C 3.528259 2.818547 3.528286 0.000000 10 H 4.094281 2.960115 4.094252 1.090329 0.000000 11 C 2.488284 3.485382 4.083606 1.403279 2.141823 12 C 4.083608 2.414138 2.488494 1.403222 2.141776 13 H 4.217726 3.138203 2.578081 2.147700 3.088026 14 H 5.062487 2.578080 2.673126 2.153906 2.463028 15 H 2.577952 4.070264 4.217927 2.147722 3.088033 16 H 2.673066 4.217726 5.062488 2.153894 2.463003 11 12 13 14 15 11 C 0.000000 12 C 2.438525 0.000000 13 H 2.739225 1.087474 0.000000 14 H 3.416149 1.089100 1.818763 0.000000 15 H 1.087479 2.739254 2.592070 3.801570 0.000000 16 H 1.089103 3.416102 3.801521 4.299225 1.818738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436039 -0.000014 0.273117 2 1 0 -1.828156 -0.000034 1.290497 3 6 0 -0.985852 -1.219253 -0.255864 4 6 0 -0.985701 1.219272 -0.255779 5 1 0 -0.832965 1.296088 -1.329735 6 1 0 -1.321447 2.149594 0.200206 7 1 0 -0.832910 -1.295983 -1.329791 8 1 0 -1.321511 -2.149631 0.200062 9 6 0 1.436039 -0.000021 -0.273117 10 1 0 1.828157 -0.000043 -1.290496 11 6 0 0.985707 1.219267 0.255779 12 6 0 0.985845 -1.219258 0.255864 13 1 0 0.832903 -1.295987 1.329791 14 1 0 1.321499 -2.149638 -0.200062 15 1 0 0.832972 1.296084 1.329735 16 1 0 1.321458 2.149587 -0.200207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4996108 3.9393827 2.4124810 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2002768760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\mamchair631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000627 -0.000003 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556633601 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001535941 -0.000012479 0.001568741 2 1 -0.000569753 0.000000366 -0.000267698 3 6 -0.002459090 0.000592095 -0.001653317 4 6 -0.002500521 -0.000580441 -0.001656819 5 1 0.000212277 0.000066567 0.000088912 6 1 0.000614681 -0.000236015 0.000310861 7 1 0.000208819 -0.000067707 0.000088869 8 1 0.000616225 0.000237640 0.000308904 9 6 -0.001536000 -0.000012462 -0.001568802 10 1 0.000569810 0.000000390 0.000267723 11 6 0.002500486 -0.000580475 0.001656877 12 6 0.002459158 0.000591983 0.001653311 13 1 -0.000208821 -0.000067682 -0.000088861 14 1 -0.000616303 0.000237649 -0.000308914 15 1 -0.000212237 0.000066573 -0.000088908 16 1 -0.000614670 -0.000236003 -0.000310879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500521 RMS 0.001017716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304526 RMS 0.000333188 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-03 DEPred=-2.24D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3856D-01 Trust test= 9.66D-01 RLast= 1.46D-01 DXMaxT set to 4.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.01597 0.02306 0.02339 0.03457 Eigenvalues --- 0.04365 0.04394 0.05903 0.05911 0.06200 Eigenvalues --- 0.06684 0.06877 0.06978 0.06981 0.08016 Eigenvalues --- 0.08026 0.08027 0.08046 0.08553 0.08829 Eigenvalues --- 0.09322 0.10507 0.11582 0.14392 0.14615 Eigenvalues --- 0.14952 0.17047 0.22082 0.36423 0.36484 Eigenvalues --- 0.36484 0.36485 0.36498 0.36615 0.36697 Eigenvalues --- 0.36698 0.36699 0.36779 0.43319 0.44816 Eigenvalues --- 0.47455 0.49344 RFO step: Lambda=-1.19675773D-04 EMin= 7.81787525D-03 Quartic linear search produced a step of -0.00011. Iteration 1 RMS(Cart)= 0.00255392 RMS(Int)= 0.00001649 Iteration 2 RMS(Cart)= 0.00001419 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06042 0.00005 0.00000 0.00082 0.00081 2.06124 R2 2.65171 -0.00075 0.00000 -0.00093 -0.00093 2.65077 R3 2.65181 -0.00074 0.00000 -0.00090 -0.00090 2.65091 R4 2.05503 0.00006 0.00000 0.00077 0.00077 2.05580 R5 2.05810 -0.00014 0.00000 0.00023 0.00023 2.05833 R6 3.84941 -0.00127 0.00000 -0.01421 -0.01421 3.83520 R7 2.05504 0.00006 0.00000 0.00077 0.00077 2.05581 R8 2.05811 -0.00014 0.00000 0.00023 0.00023 2.05833 R9 3.84880 -0.00130 0.00000 -0.01458 -0.01458 3.83423 R10 2.06042 0.00005 0.00000 0.00082 0.00081 2.06124 R11 2.65181 -0.00074 0.00000 -0.00090 -0.00090 2.65091 R12 2.65171 -0.00075 0.00000 -0.00093 -0.00093 2.65077 R13 2.05504 0.00006 0.00000 0.00077 0.00077 2.05581 R14 2.05811 -0.00014 0.00000 0.00023 0.00023 2.05833 R15 2.05503 0.00006 0.00000 0.00077 0.00077 2.05580 R16 2.05810 -0.00014 0.00000 0.00023 0.00023 2.05833 A1 2.05682 0.00001 0.00000 -0.00203 -0.00206 2.05477 A2 2.05682 0.00000 0.00000 -0.00204 -0.00207 2.05475 A3 2.10589 -0.00014 0.00000 -0.00046 -0.00048 2.10541 A4 2.06998 -0.00006 0.00000 -0.00143 -0.00144 2.06854 A5 2.07781 -0.00026 0.00000 -0.00268 -0.00271 2.07510 A6 1.78834 0.00020 0.00000 0.00354 0.00354 1.79189 A7 1.97848 -0.00004 0.00000 -0.00197 -0.00198 1.97649 A8 1.68299 -0.00003 0.00000 0.00115 0.00115 1.68414 A9 1.76517 0.00046 0.00000 0.00573 0.00573 1.77090 A10 2.06992 -0.00006 0.00000 -0.00145 -0.00146 2.06846 A11 2.07770 -0.00026 0.00000 -0.00267 -0.00270 2.07500 A12 1.78847 0.00020 0.00000 0.00358 0.00358 1.79205 A13 1.97842 -0.00004 0.00000 -0.00198 -0.00200 1.97643 A14 1.68313 -0.00003 0.00000 0.00119 0.00119 1.68432 A15 1.76526 0.00045 0.00000 0.00569 0.00569 1.77095 A16 2.05682 0.00000 0.00000 -0.00204 -0.00207 2.05475 A17 2.05682 0.00001 0.00000 -0.00203 -0.00206 2.05477 A18 2.10589 -0.00014 0.00000 -0.00046 -0.00048 2.10541 A19 1.78847 0.00020 0.00000 0.00358 0.00358 1.79205 A20 1.68313 -0.00003 0.00000 0.00119 0.00119 1.68432 A21 1.76526 0.00045 0.00000 0.00569 0.00569 1.77095 A22 2.06992 -0.00006 0.00000 -0.00145 -0.00146 2.06846 A23 2.07770 -0.00026 0.00000 -0.00267 -0.00270 2.07500 A24 1.97842 -0.00004 0.00000 -0.00198 -0.00200 1.97643 A25 1.78834 0.00020 0.00000 0.00354 0.00354 1.79189 A26 1.68299 -0.00003 0.00000 0.00115 0.00115 1.68414 A27 1.76517 0.00046 0.00000 0.00573 0.00573 1.77090 A28 2.06998 -0.00006 0.00000 -0.00143 -0.00144 2.06854 A29 2.07781 -0.00026 0.00000 -0.00268 -0.00271 2.07510 A30 1.97848 -0.00004 0.00000 -0.00197 -0.00198 1.97649 D1 2.87285 -0.00004 0.00000 0.00353 0.00354 2.87638 D2 0.34165 0.00060 0.00000 0.01481 0.01480 0.35645 D3 -1.58571 0.00002 0.00000 0.00658 0.00658 -1.57913 D4 -0.65243 -0.00040 0.00000 -0.00998 -0.00997 -0.66240 D5 3.09956 0.00024 0.00000 0.00129 0.00129 3.10085 D6 1.17220 -0.00034 0.00000 -0.00694 -0.00694 1.16527 D7 -2.87263 0.00004 0.00000 -0.00356 -0.00356 -2.87619 D8 -0.34182 -0.00061 0.00000 -0.01488 -0.01487 -0.35669 D9 1.58569 -0.00003 0.00000 -0.00667 -0.00667 1.57903 D10 0.65264 0.00040 0.00000 0.00995 0.00994 0.66259 D11 -3.09973 -0.00025 0.00000 -0.00137 -0.00136 -3.10109 D12 -1.17222 0.00033 0.00000 0.00685 0.00684 -1.16538 D13 -0.94752 0.00002 0.00000 0.00263 0.00263 -0.94489 D14 1.16810 0.00000 0.00000 0.00243 0.00243 1.17053 D15 -3.10110 0.00005 0.00000 0.00194 0.00194 -3.09916 D16 1.16810 0.00000 0.00000 0.00243 0.00243 1.17053 D17 -2.99947 -0.00002 0.00000 0.00223 0.00223 -2.99723 D18 -0.98548 0.00002 0.00000 0.00175 0.00174 -0.98374 D19 -3.10110 0.00005 0.00000 0.00194 0.00194 -3.09916 D20 -0.98548 0.00002 0.00000 0.00175 0.00174 -0.98374 D21 1.02851 0.00007 0.00000 0.00126 0.00125 1.02976 D22 0.94741 -0.00002 0.00000 -0.00249 -0.00250 0.94492 D23 -1.16824 0.00000 0.00000 -0.00230 -0.00230 -1.17053 D24 3.10096 -0.00005 0.00000 -0.00180 -0.00179 3.09916 D25 -1.16824 0.00000 0.00000 -0.00230 -0.00230 -1.17053 D26 2.99930 0.00002 0.00000 -0.00210 -0.00210 2.99720 D27 0.98531 -0.00002 0.00000 -0.00160 -0.00160 0.98371 D28 3.10096 -0.00005 0.00000 -0.00180 -0.00180 3.09916 D29 0.98531 -0.00002 0.00000 -0.00160 -0.00160 0.98371 D30 -1.02868 -0.00007 0.00000 -0.00110 -0.00109 -1.02978 D31 1.58569 -0.00003 0.00000 -0.00667 -0.00667 1.57903 D32 -2.87263 0.00004 0.00000 -0.00356 -0.00357 -2.87619 D33 -0.34182 -0.00061 0.00000 -0.01488 -0.01487 -0.35669 D34 -1.17222 0.00033 0.00000 0.00685 0.00684 -1.16538 D35 0.65265 0.00040 0.00000 0.00995 0.00994 0.66259 D36 -3.09973 -0.00025 0.00000 -0.00137 -0.00136 -3.10109 D37 -1.58571 0.00002 0.00000 0.00658 0.00658 -1.57913 D38 2.87285 -0.00004 0.00000 0.00353 0.00354 2.87638 D39 0.34165 0.00060 0.00000 0.01481 0.01480 0.35645 D40 1.17220 -0.00034 0.00000 -0.00694 -0.00694 1.16527 D41 -0.65243 -0.00040 0.00000 -0.00998 -0.00997 -0.66240 D42 3.09956 0.00024 0.00000 0.00129 0.00129 3.10085 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.008703 0.001800 NO RMS Displacement 0.002560 0.001200 NO Predicted change in Energy=-5.986559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436049 0.000002 -0.272516 2 1 0 1.822409 0.000021 -1.292557 3 6 0 0.982551 -1.218669 0.253627 4 6 0 0.982281 1.218676 0.253582 5 1 0 0.832132 1.296642 1.328231 6 1 0 1.323356 2.147754 -0.201266 7 1 0 0.832226 -1.296622 1.328248 8 1 0 1.323575 -2.147754 -0.201238 9 6 0 -1.436049 -0.000017 0.272516 10 1 0 -1.822410 -0.000003 1.292557 11 6 0 -0.982297 1.218663 -0.253582 12 6 0 -0.982535 -1.218682 -0.253627 13 1 0 -0.832209 -1.296632 -1.328249 14 1 0 -1.323546 -2.147772 0.201238 15 1 0 -0.832149 1.296631 -1.328231 16 1 0 -1.323385 2.147737 0.201266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090760 0.000000 3 C 1.402728 2.140386 0.000000 4 C 1.402801 2.140439 2.437345 0.000000 5 H 2.146714 3.087135 2.739377 1.087885 0.000000 6 H 2.151886 2.460229 3.414071 1.089223 1.817981 7 H 2.146691 3.087129 1.087881 2.739369 2.593263 8 H 2.151880 2.460234 1.089220 3.414117 3.800613 9 C 2.923355 3.614831 2.708338 2.708115 2.817889 10 H 3.614831 4.468503 3.229911 3.229696 2.954514 11 C 2.708115 3.229696 3.171509 2.028985 2.408394 12 C 2.708338 3.229911 2.029499 3.171509 3.481687 13 H 2.817947 2.954587 2.408685 3.481571 4.068413 14 H 3.528844 4.091635 2.486777 4.080753 4.216758 15 H 2.817889 2.954514 3.481687 2.408394 3.134744 16 H 3.528697 4.091480 4.080780 2.486360 2.576948 6 7 8 9 10 6 H 0.000000 7 H 3.800572 0.000000 8 H 4.295508 1.818015 0.000000 9 C 3.528697 2.817947 3.528844 0.000000 10 H 4.091481 2.954588 4.091635 1.090760 0.000000 11 C 2.486359 3.481571 4.080753 1.402801 2.140439 12 C 4.080780 2.408685 2.486777 1.402728 2.140386 13 H 4.216676 3.134856 2.577201 2.146691 3.087129 14 H 5.061585 2.577201 2.677543 2.151880 2.460234 15 H 2.576949 4.068413 4.216758 2.146714 3.087135 16 H 2.677176 4.216676 5.061585 2.151886 2.460229 11 12 13 14 15 11 C 0.000000 12 C 2.437345 0.000000 13 H 2.739370 1.087881 0.000000 14 H 3.414117 1.089220 1.818015 0.000000 15 H 1.087885 2.739377 2.593264 3.800613 0.000000 16 H 1.089223 3.414071 3.800572 4.295508 1.817981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436429 -0.000003 0.270505 2 1 0 -1.824218 0.000014 1.290004 3 6 0 -0.982188 -1.218671 -0.255003 4 6 0 -0.981932 1.218673 -0.254957 5 1 0 -0.830278 1.296641 -1.329395 6 1 0 -1.323649 2.147750 0.199413 7 1 0 -0.830358 -1.296623 -1.329412 8 1 0 -1.323843 -2.147758 0.199384 9 6 0 1.436429 -0.000005 -0.270505 10 1 0 1.824218 0.000011 -1.290004 11 6 0 0.981934 1.218672 0.254957 12 6 0 0.982185 -1.218673 0.255003 13 1 0 0.830356 -1.296624 1.329412 14 1 0 1.323839 -2.147761 -0.199385 15 1 0 0.830281 1.296639 1.329395 16 1 0 1.323653 2.147748 -0.199413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5059263 3.9519788 2.4175765 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3961252745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\mamchair631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000383 -0.000001 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556732399 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001191119 -0.000022668 0.000143850 2 1 -0.000266594 0.000000012 0.000053236 3 6 -0.002255109 -0.000213353 -0.000621915 4 6 -0.002321249 0.000235696 -0.000625188 5 1 0.000294709 0.000067642 -0.000065720 6 1 0.000288524 -0.000143061 0.000242357 7 1 0.000285071 -0.000068169 -0.000068602 8 1 0.000285701 0.000143900 0.000239759 9 6 -0.001191145 -0.000022652 -0.000143871 10 1 0.000266616 0.000000019 -0.000053225 11 6 0.002321227 0.000235689 0.000625199 12 6 0.002255152 -0.000213387 0.000621921 13 1 -0.000285076 -0.000068161 0.000068600 14 1 -0.000285733 0.000143904 -0.000239766 15 1 -0.000294693 0.000067641 0.000065724 16 1 -0.000288520 -0.000143051 -0.000242359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002321249 RMS 0.000746521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001319368 RMS 0.000239051 Search for a local minimum. Step number 3 out of a maximum of 98 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= -9.88D-05 DEPred=-5.99D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 7.3756D-01 1.4855D-01 Trust test= 1.65D+00 RLast= 4.95D-02 DXMaxT set to 4.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00782 0.01229 0.01643 0.02310 0.03075 Eigenvalues --- 0.03462 0.04375 0.05823 0.05883 0.05890 Eigenvalues --- 0.06220 0.06692 0.06974 0.07000 0.07418 Eigenvalues --- 0.08020 0.08032 0.08052 0.08201 0.09324 Eigenvalues --- 0.09352 0.10511 0.11619 0.14550 0.14810 Eigenvalues --- 0.14888 0.17072 0.22088 0.36484 0.36484 Eigenvalues --- 0.36485 0.36498 0.36526 0.36611 0.36697 Eigenvalues --- 0.36698 0.36699 0.37586 0.43326 0.44817 Eigenvalues --- 0.47455 0.55374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.27517733D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.83129 -1.83129 Iteration 1 RMS(Cart)= 0.00774708 RMS(Int)= 0.00011064 Iteration 2 RMS(Cart)= 0.00007395 RMS(Int)= 0.00009079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06124 -0.00014 0.00149 -0.00031 0.00118 2.06242 R2 2.65077 0.00023 -0.00171 0.00372 0.00201 2.65278 R3 2.65091 0.00026 -0.00166 0.00386 0.00220 2.65311 R4 2.05580 -0.00011 0.00141 -0.00015 0.00126 2.05705 R5 2.05833 -0.00013 0.00041 0.00016 0.00057 2.05889 R6 3.83520 -0.00128 -0.02603 -0.02776 -0.05379 3.78140 R7 2.05581 -0.00011 0.00141 -0.00014 0.00126 2.05707 R8 2.05833 -0.00013 0.00041 0.00016 0.00057 2.05890 R9 3.83423 -0.00132 -0.02670 -0.02866 -0.05536 3.77887 R10 2.06124 -0.00014 0.00149 -0.00031 0.00118 2.06242 R11 2.65091 0.00026 -0.00166 0.00386 0.00220 2.65311 R12 2.65077 0.00023 -0.00171 0.00372 0.00201 2.65278 R13 2.05581 -0.00011 0.00141 -0.00014 0.00126 2.05707 R14 2.05833 -0.00013 0.00041 0.00016 0.00057 2.05890 R15 2.05580 -0.00011 0.00141 -0.00015 0.00126 2.05705 R16 2.05833 -0.00013 0.00041 0.00016 0.00057 2.05889 A1 2.05477 0.00000 -0.00376 -0.00052 -0.00449 2.05028 A2 2.05475 0.00000 -0.00379 -0.00053 -0.00452 2.05023 A3 2.10541 -0.00006 -0.00088 -0.00079 -0.00183 2.10358 A4 2.06854 -0.00005 -0.00264 -0.00153 -0.00430 2.06424 A5 2.07510 -0.00011 -0.00496 -0.00098 -0.00616 2.06894 A6 1.79189 0.00007 0.00649 0.00182 0.00829 1.80018 A7 1.97649 -0.00007 -0.00363 -0.00306 -0.00688 1.96961 A8 1.68414 0.00011 0.00211 0.00440 0.00653 1.69067 A9 1.77090 0.00022 0.01050 0.00323 0.01376 1.78466 A10 2.06846 -0.00006 -0.00268 -0.00163 -0.00443 2.06403 A11 2.07500 -0.00011 -0.00494 -0.00105 -0.00622 2.06878 A12 1.79205 0.00008 0.00656 0.00195 0.00850 1.80056 A13 1.97643 -0.00007 -0.00366 -0.00313 -0.00698 1.96944 A14 1.68432 0.00012 0.00218 0.00461 0.00681 1.69113 A15 1.77095 0.00022 0.01043 0.00325 0.01372 1.78467 A16 2.05475 0.00000 -0.00379 -0.00053 -0.00452 2.05023 A17 2.05477 0.00000 -0.00376 -0.00052 -0.00449 2.05027 A18 2.10541 -0.00006 -0.00088 -0.00079 -0.00183 2.10358 A19 1.79205 0.00008 0.00656 0.00195 0.00850 1.80056 A20 1.68432 0.00012 0.00218 0.00461 0.00681 1.69113 A21 1.77095 0.00022 0.01043 0.00325 0.01372 1.78467 A22 2.06846 -0.00006 -0.00268 -0.00163 -0.00443 2.06403 A23 2.07500 -0.00011 -0.00494 -0.00105 -0.00622 2.06878 A24 1.97643 -0.00007 -0.00366 -0.00313 -0.00698 1.96944 A25 1.79189 0.00007 0.00648 0.00182 0.00829 1.80018 A26 1.68414 0.00011 0.00211 0.00440 0.00653 1.69067 A27 1.77090 0.00022 0.01050 0.00323 0.01376 1.78466 A28 2.06854 -0.00005 -0.00264 -0.00153 -0.00430 2.06424 A29 2.07510 -0.00011 -0.00496 -0.00098 -0.00616 2.06894 A30 1.97649 -0.00007 -0.00363 -0.00306 -0.00688 1.96961 D1 2.87638 -0.00012 0.00647 -0.00405 0.00248 2.87886 D2 0.35645 0.00030 0.02710 0.00652 0.03353 0.38998 D3 -1.57913 0.00004 0.01204 0.00177 0.01381 -1.56532 D4 -0.66240 -0.00028 -0.01827 -0.00927 -0.02747 -0.68987 D5 3.10085 0.00015 0.00235 0.00130 0.00358 3.10443 D6 1.16527 -0.00012 -0.01270 -0.00345 -0.01613 1.14913 D7 -2.87619 0.00012 -0.00653 0.00422 -0.00235 -2.87855 D8 -0.35669 -0.00031 -0.02723 -0.00675 -0.03389 -0.39057 D9 1.57903 -0.00004 -0.01221 -0.00190 -0.01411 1.56491 D10 0.66259 0.00028 0.01821 0.00945 0.02759 0.69018 D11 -3.10109 -0.00015 -0.00249 -0.00152 -0.00394 -3.10503 D12 -1.16538 0.00012 0.01253 0.00332 0.01583 -1.14955 D13 -0.94489 0.00000 0.00482 0.00082 0.00568 -0.93920 D14 1.17053 0.00000 0.00446 0.00114 0.00562 1.17615 D15 -3.09916 0.00000 0.00356 -0.00011 0.00344 -3.09572 D16 1.17053 0.00000 0.00446 0.00114 0.00562 1.17615 D17 -2.99723 0.00000 0.00409 0.00146 0.00555 -2.99169 D18 -0.98374 0.00000 0.00319 0.00021 0.00337 -0.98037 D19 -3.09916 0.00000 0.00356 -0.00011 0.00344 -3.09572 D20 -0.98374 0.00000 0.00319 0.00021 0.00337 -0.98037 D21 1.02976 0.00001 0.00229 -0.00104 0.00119 1.03095 D22 0.94492 0.00000 -0.00457 -0.00073 -0.00534 0.93957 D23 -1.17053 0.00000 -0.00421 -0.00107 -0.00529 -1.17583 D24 3.09916 -0.00001 -0.00329 0.00019 -0.00309 3.09608 D25 -1.17053 0.00000 -0.00421 -0.00107 -0.00529 -1.17583 D26 2.99720 0.00000 -0.00385 -0.00140 -0.00524 2.99196 D27 0.98371 0.00000 -0.00293 -0.00014 -0.00304 0.98068 D28 3.09916 -0.00001 -0.00329 0.00019 -0.00309 3.09608 D29 0.98371 0.00000 -0.00293 -0.00014 -0.00304 0.98067 D30 -1.02978 -0.00001 -0.00200 0.00112 -0.00083 -1.03061 D31 1.57903 -0.00004 -0.01221 -0.00190 -0.01411 1.56491 D32 -2.87619 0.00012 -0.00653 0.00422 -0.00235 -2.87855 D33 -0.35669 -0.00031 -0.02723 -0.00675 -0.03389 -0.39057 D34 -1.16538 0.00012 0.01253 0.00332 0.01583 -1.14955 D35 0.66259 0.00028 0.01821 0.00945 0.02759 0.69018 D36 -3.10109 -0.00015 -0.00249 -0.00152 -0.00394 -3.10503 D37 -1.57913 0.00004 0.01204 0.00177 0.01382 -1.56532 D38 2.87638 -0.00012 0.00648 -0.00405 0.00248 2.87886 D39 0.35645 0.00030 0.02710 0.00652 0.03353 0.38998 D40 1.16527 -0.00012 -0.01270 -0.00345 -0.01614 1.14913 D41 -0.66240 -0.00028 -0.01827 -0.00927 -0.02747 -0.68987 D42 3.10085 0.00015 0.00235 0.00130 0.00358 3.10443 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.026770 0.001800 NO RMS Displacement 0.007763 0.001200 NO Predicted change in Energy=-1.248153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432375 0.000030 -0.269469 2 1 0 1.809391 0.000134 -1.293669 3 6 0 0.968827 -1.219014 0.249846 4 6 0 0.968115 1.218995 0.249860 5 1 0 0.825341 1.299772 1.325984 6 1 0 1.323138 2.145439 -0.200388 7 1 0 0.825754 -1.299944 1.325910 8 1 0 1.323809 -2.145360 -0.200624 9 6 0 -1.432375 0.000011 0.269469 10 1 0 -1.809390 0.000110 1.293669 11 6 0 -0.968131 1.218982 -0.249860 12 6 0 -0.968811 -1.219027 -0.249846 13 1 0 -0.825737 -1.299955 -1.325910 14 1 0 -1.323782 -2.145378 0.200624 15 1 0 -0.825358 1.299761 -1.325983 16 1 0 -1.323166 2.145422 0.200389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091387 0.000000 3 C 1.403792 2.138997 0.000000 4 C 1.403964 2.139123 2.438008 0.000000 5 H 2.145528 3.085448 2.742798 1.088555 0.000000 6 H 2.149299 2.456428 3.412886 1.089525 1.814598 7 H 2.145496 3.085439 1.088546 2.742845 2.599716 8 H 2.149238 2.456355 1.089520 3.412966 3.801044 9 C 2.915004 3.598951 2.692986 2.692333 2.811207 10 H 3.598950 4.448583 3.208476 3.207764 2.938022 11 C 2.692333 3.207765 3.153622 1.999692 2.388797 12 C 2.692987 3.208477 2.001033 3.153622 3.470816 13 H 2.811601 2.938566 2.389565 3.470744 4.064133 14 H 3.524225 4.080797 2.473182 4.071144 4.213576 15 H 2.811206 2.938022 3.470816 2.388796 3.123737 16 H 3.523703 4.080120 4.071253 2.471980 2.568691 6 7 8 9 10 6 H 0.000000 7 H 3.801006 0.000000 8 H 4.290800 1.814688 0.000000 9 C 3.523703 2.811600 3.524224 0.000000 10 H 4.080120 2.938565 4.080795 1.091387 0.000000 11 C 2.471980 3.470743 4.071144 1.403964 2.139123 12 C 4.071254 2.389564 2.473181 1.403792 2.138997 13 H 4.213692 3.124031 2.569344 2.145496 3.085439 14 H 5.057480 2.569345 2.677823 2.149238 2.456355 15 H 2.568690 4.064132 4.213575 2.145528 3.085448 16 H 2.676480 4.213692 5.057480 2.149299 2.456428 11 12 13 14 15 11 C 0.000000 12 C 2.438008 0.000000 13 H 2.742845 1.088546 0.000000 14 H 3.412966 1.089520 1.814688 0.000000 15 H 1.088555 2.742798 2.599716 3.801044 0.000000 16 H 1.089525 3.412886 3.801005 4.290800 1.814598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433372 0.000019 0.264112 2 1 0 -1.814215 0.000119 1.286896 3 6 0 -0.967874 -1.219020 -0.253466 4 6 0 -0.967186 1.218988 -0.253477 5 1 0 -0.820391 1.299767 -1.329060 6 1 0 -1.323899 2.145429 0.195441 7 1 0 -0.820779 -1.299949 -1.328988 8 1 0 -1.324529 -2.145370 0.195674 9 6 0 1.433372 0.000028 -0.264112 10 1 0 1.814214 0.000131 -1.286896 11 6 0 0.967178 1.218994 0.253477 12 6 0 0.967882 -1.219014 0.253466 13 1 0 0.820787 -1.299944 1.328987 14 1 0 1.324544 -2.145362 -0.195674 15 1 0 0.820382 1.299772 1.329060 16 1 0 1.323885 2.145438 -0.195441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5104906 4.0099423 2.4370607 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0188344715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\mamchair631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001369 -0.000002 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556886842 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710815 -0.000061806 -0.001784051 2 1 0.000338231 0.000000178 0.000552425 3 6 -0.001370862 -0.000646553 0.001036988 4 6 -0.001546669 0.000707592 0.001031226 5 1 0.000476679 0.000013089 -0.000166448 6 1 -0.000268486 -0.000013372 -0.000053451 7 1 0.000448857 -0.000011954 -0.000176180 8 1 -0.000284669 0.000012780 -0.000058468 9 6 -0.000710763 -0.000061829 0.001784104 10 1 -0.000338278 0.000000155 -0.000552449 11 6 0.001546687 0.000707652 -0.001031290 12 6 0.001370820 -0.000646411 -0.001036971 13 1 -0.000448859 -0.000011981 0.000176168 14 1 0.000284734 0.000012763 0.000058476 15 1 -0.000476714 0.000013072 0.000166450 16 1 0.000268477 -0.000013374 0.000053473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784104 RMS 0.000709695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024349 RMS 0.000289076 Search for a local minimum. Step number 4 out of a maximum of 98 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= -1.54D-04 DEPred=-1.25D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 7.3756D-01 3.9681D-01 Trust test= 1.24D+00 RLast= 1.32D-01 DXMaxT set to 4.39D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00786 0.00957 0.01618 0.02320 0.02958 Eigenvalues --- 0.03471 0.04327 0.05821 0.05834 0.05839 Eigenvalues --- 0.06267 0.06702 0.06956 0.07071 0.07365 Eigenvalues --- 0.08028 0.08045 0.08066 0.08251 0.09424 Eigenvalues --- 0.10277 0.10527 0.11711 0.14405 0.14741 Eigenvalues --- 0.14978 0.17123 0.22098 0.36484 0.36484 Eigenvalues --- 0.36485 0.36498 0.36538 0.36614 0.36697 Eigenvalues --- 0.36698 0.36699 0.37858 0.43314 0.44804 Eigenvalues --- 0.47455 0.58595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.70901705D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65059 -1.54537 0.89478 Iteration 1 RMS(Cart)= 0.00408557 RMS(Int)= 0.00003355 Iteration 2 RMS(Cart)= 0.00002712 RMS(Int)= 0.00002123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06242 -0.00040 0.00004 -0.00041 -0.00037 2.06205 R2 2.65278 0.00095 0.00214 0.00082 0.00297 2.65575 R3 2.65311 0.00102 0.00224 0.00104 0.00328 2.65639 R4 2.05705 -0.00023 0.00013 0.00016 0.00029 2.05734 R5 2.05889 -0.00008 0.00017 0.00017 0.00034 2.05924 R6 3.78140 -0.00063 -0.02228 -0.00989 -0.03217 3.74924 R7 2.05707 -0.00023 0.00014 0.00017 0.00031 2.05738 R8 2.05890 -0.00008 0.00017 0.00018 0.00035 2.05926 R9 3.77887 -0.00072 -0.02297 -0.01132 -0.03429 3.74458 R10 2.06242 -0.00040 0.00004 -0.00041 -0.00037 2.06205 R11 2.65311 0.00102 0.00224 0.00104 0.00328 2.65639 R12 2.65278 0.00095 0.00214 0.00082 0.00297 2.65575 R13 2.05707 -0.00023 0.00014 0.00017 0.00031 2.05738 R14 2.05890 -0.00008 0.00017 0.00018 0.00035 2.05926 R15 2.05705 -0.00023 0.00013 0.00016 0.00029 2.05734 R16 2.05889 -0.00008 0.00017 0.00017 0.00034 2.05924 A1 2.05028 0.00012 -0.00108 0.00171 0.00067 2.05095 A2 2.05023 0.00011 -0.00109 0.00169 0.00065 2.05088 A3 2.10358 -0.00022 -0.00076 -0.00455 -0.00533 2.09825 A4 2.06424 0.00002 -0.00151 -0.00141 -0.00298 2.06126 A5 2.06894 -0.00003 -0.00159 -0.00179 -0.00337 2.06557 A6 1.80018 -0.00001 0.00223 0.00270 0.00495 1.80513 A7 1.96961 -0.00003 -0.00270 -0.00103 -0.00376 1.96585 A8 1.69067 0.00030 0.00322 0.00435 0.00757 1.69823 A9 1.78466 -0.00021 0.00382 -0.00017 0.00364 1.78831 A10 2.06403 0.00000 -0.00158 -0.00154 -0.00318 2.06085 A11 2.06878 -0.00003 -0.00163 -0.00194 -0.00356 2.06522 A12 1.80056 -0.00001 0.00233 0.00292 0.00528 1.80583 A13 1.96944 -0.00004 -0.00275 -0.00114 -0.00393 1.96551 A14 1.69113 0.00032 0.00337 0.00466 0.00803 1.69916 A15 1.78467 -0.00021 0.00383 -0.00010 0.00372 1.78839 A16 2.05023 0.00012 -0.00109 0.00169 0.00065 2.05088 A17 2.05027 0.00012 -0.00108 0.00171 0.00067 2.05095 A18 2.10358 -0.00022 -0.00076 -0.00455 -0.00533 2.09825 A19 1.80056 -0.00001 0.00233 0.00292 0.00528 1.80583 A20 1.69113 0.00032 0.00337 0.00466 0.00803 1.69916 A21 1.78467 -0.00021 0.00383 -0.00010 0.00372 1.78839 A22 2.06403 0.00000 -0.00158 -0.00154 -0.00318 2.06085 A23 2.06878 -0.00003 -0.00163 -0.00194 -0.00356 2.06522 A24 1.96944 -0.00004 -0.00275 -0.00114 -0.00393 1.96551 A25 1.80018 -0.00001 0.00223 0.00270 0.00495 1.80513 A26 1.69067 0.00030 0.00322 0.00435 0.00757 1.69823 A27 1.78466 -0.00021 0.00382 -0.00017 0.00364 1.78831 A28 2.06424 0.00002 -0.00151 -0.00141 -0.00298 2.06126 A29 2.06894 -0.00003 -0.00159 -0.00179 -0.00337 2.06557 A30 1.96961 -0.00003 -0.00270 -0.00103 -0.00376 1.96585 D1 2.87886 -0.00030 -0.00155 -0.00728 -0.00882 2.87004 D2 0.38998 -0.00022 0.00858 -0.00014 0.00844 0.39841 D3 -1.56532 0.00006 0.00310 -0.00093 0.00218 -1.56314 D4 -0.68987 -0.00023 -0.00895 -0.00977 -0.01870 -0.70858 D5 3.10443 -0.00015 0.00118 -0.00263 -0.00144 3.10299 D6 1.14913 0.00013 -0.00429 -0.00341 -0.00770 1.14143 D7 -2.87855 0.00031 0.00166 0.00755 0.00919 -2.86935 D8 -0.39057 0.00020 -0.00874 -0.00023 -0.00897 -0.39954 D9 1.56491 -0.00007 -0.00321 0.00073 -0.00248 1.56243 D10 0.69018 0.00024 0.00905 0.01003 0.01907 0.70925 D11 -3.10503 0.00013 -0.00135 0.00226 0.00091 -3.10413 D12 -1.14955 -0.00014 0.00418 0.00322 0.00739 -1.14215 D13 -0.93920 -0.00026 0.00134 -0.00248 -0.00114 -0.94034 D14 1.17615 -0.00014 0.00148 -0.00171 -0.00023 1.17592 D15 -3.09572 -0.00013 0.00050 -0.00154 -0.00103 -3.09675 D16 1.17615 -0.00014 0.00148 -0.00171 -0.00023 1.17592 D17 -2.99169 -0.00002 0.00161 -0.00094 0.00068 -2.99100 D18 -0.98037 -0.00001 0.00063 -0.00077 -0.00012 -0.98049 D19 -3.09572 -0.00013 0.00050 -0.00154 -0.00103 -3.09675 D20 -0.98037 -0.00001 0.00063 -0.00077 -0.00012 -0.98049 D21 1.03095 -0.00001 -0.00034 -0.00060 -0.00093 1.03003 D22 0.93957 0.00025 -0.00124 0.00260 0.00136 0.94093 D23 -1.17583 0.00014 -0.00139 0.00179 0.00040 -1.17543 D24 3.09608 0.00013 -0.00040 0.00163 0.00122 3.09729 D25 -1.17583 0.00014 -0.00139 0.00179 0.00040 -1.17543 D26 2.99196 0.00002 -0.00153 0.00099 -0.00056 2.99140 D27 0.98068 0.00001 -0.00055 0.00082 0.00026 0.98093 D28 3.09608 0.00013 -0.00040 0.00163 0.00122 3.09729 D29 0.98067 0.00001 -0.00055 0.00082 0.00026 0.98093 D30 -1.03061 0.00000 0.00044 0.00065 0.00107 -1.02953 D31 1.56491 -0.00007 -0.00322 0.00073 -0.00248 1.56243 D32 -2.87855 0.00031 0.00166 0.00755 0.00919 -2.86935 D33 -0.39057 0.00020 -0.00874 -0.00022 -0.00897 -0.39954 D34 -1.14955 -0.00014 0.00418 0.00322 0.00739 -1.14215 D35 0.69018 0.00024 0.00905 0.01003 0.01907 0.70925 D36 -3.10503 0.00013 -0.00135 0.00226 0.00091 -3.10413 D37 -1.56532 0.00006 0.00310 -0.00093 0.00218 -1.56314 D38 2.87886 -0.00030 -0.00155 -0.00728 -0.00882 2.87004 D39 0.38998 -0.00022 0.00858 -0.00014 0.00844 0.39842 D40 1.14913 0.00013 -0.00429 -0.00341 -0.00770 1.14143 D41 -0.68987 -0.00023 -0.00895 -0.00977 -0.01870 -0.70858 D42 3.10443 -0.00015 0.00118 -0.00263 -0.00144 3.10299 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.016859 0.001800 NO RMS Displacement 0.004087 0.001200 NO Predicted change in Energy=-3.177789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431318 0.000037 -0.269834 2 1 0 1.809216 0.000198 -1.293500 3 6 0 0.960478 -1.218593 0.248138 4 6 0 0.959193 1.218564 0.248125 5 1 0 0.824476 1.299575 1.325435 6 1 0 1.318130 2.144694 -0.200116 7 1 0 0.825093 -1.299826 1.325326 8 1 0 1.319257 -2.144597 -0.200462 9 6 0 -1.431318 0.000018 0.269834 10 1 0 -1.809215 0.000174 1.293500 11 6 0 -0.959210 1.218551 -0.248125 12 6 0 -0.960462 -1.218606 -0.248139 13 1 0 -0.825076 -1.299837 -1.325326 14 1 0 -1.319230 -2.144614 0.200461 15 1 0 -0.824493 1.299564 -1.325435 16 1 0 -1.318159 2.144677 0.200116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091191 0.000000 3 C 1.405363 2.140667 0.000000 4 C 1.405700 2.140925 2.437158 0.000000 5 H 2.145213 3.084949 2.742305 1.088719 0.000000 6 H 2.148773 2.456729 3.411825 1.089712 1.812520 7 H 2.145154 3.084932 1.088697 2.742378 2.599401 8 H 2.148679 2.456610 1.089700 3.411997 3.799406 9 C 2.913061 3.597926 2.684431 2.683257 2.809226 10 H 3.597925 4.448101 3.201464 3.200214 2.936970 11 C 2.683257 3.200214 3.141839 1.981548 2.379956 12 C 2.684431 3.201465 1.984011 3.141839 3.464588 13 H 2.809813 2.937788 2.381301 3.464349 4.062573 14 H 3.519406 4.076679 2.461068 4.062567 4.209926 15 H 2.809225 2.936970 3.464588 2.379956 3.121893 16 H 3.518516 4.075555 4.062767 2.458927 2.563479 6 7 8 9 10 6 H 0.000000 7 H 3.799313 0.000000 8 H 4.289291 1.812695 0.000000 9 C 3.518516 2.809813 3.519405 0.000000 10 H 4.075554 2.937787 4.076677 1.091191 0.000000 11 C 2.458927 3.464348 4.062567 1.405700 2.140925 12 C 4.062767 2.381301 2.461067 1.405363 2.140667 13 H 4.210015 3.122342 2.564587 2.145154 3.084932 14 H 5.051168 2.564587 2.668774 2.148679 2.456610 15 H 2.563479 4.062573 4.209925 2.145213 3.084949 16 H 2.666497 4.210015 5.051167 2.148773 2.456729 11 12 13 14 15 11 C 0.000000 12 C 2.437158 0.000000 13 H 2.742378 1.088697 0.000000 14 H 3.411997 1.089700 1.812695 0.000000 15 H 1.088719 2.742305 2.599401 3.799406 0.000000 16 H 1.089712 3.411825 3.799313 4.289291 1.812520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432821 0.000027 0.261736 2 1 0 -1.816501 0.000184 1.283248 3 6 0 -0.959048 -1.218599 -0.253566 4 6 0 -0.957787 1.218559 -0.253545 5 1 0 -0.816981 1.299571 -1.330076 6 1 0 -1.319261 2.144685 0.192659 7 1 0 -0.817573 -1.299830 -1.329971 8 1 0 -1.320349 -2.144605 0.192998 9 6 0 1.432821 0.000035 -0.261736 10 1 0 1.816500 0.000195 -1.283249 11 6 0 0.957780 1.218564 0.253545 12 6 0 0.959055 -1.218593 0.253566 13 1 0 0.817581 -1.299826 1.329971 14 1 0 1.320363 -2.144598 -0.192998 15 1 0 0.816973 1.299575 1.330076 16 1 0 1.319249 2.144693 -0.192659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147117 4.0411375 2.4488351 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3516266091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\mamchair631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000970 0.000000 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556951379 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100397 -0.000111624 -0.001359216 2 1 0.000297780 0.000001064 0.000452308 3 6 -0.000490270 -0.000527748 0.000875928 4 6 -0.000812026 0.000636641 0.000862501 5 1 0.000270924 -0.000010069 -0.000138934 6 1 -0.000297616 0.000055272 -0.000093015 7 1 0.000224486 0.000011657 -0.000153350 8 1 -0.000323942 -0.000055234 -0.000102424 9 6 -0.000100352 -0.000111671 0.001359263 10 1 -0.000297825 0.000001045 -0.000452330 11 6 0.000812062 0.000636712 -0.000862554 12 6 0.000490212 -0.000527615 -0.000875926 13 1 -0.000224481 0.000011633 0.000153348 14 1 0.000324007 -0.000055249 0.000102437 15 1 -0.000270961 -0.000010082 0.000138932 16 1 0.000297604 0.000055269 0.000093032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359263 RMS 0.000484929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839776 RMS 0.000221002 Search for a local minimum. Step number 5 out of a maximum of 98 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= -6.45D-05 DEPred=-3.18D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 7.20D-02 DXNew= 7.3756D-01 2.1588D-01 Trust test= 2.03D+00 RLast= 7.20D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00788 0.00824 0.01622 0.02323 0.02523 Eigenvalues --- 0.03477 0.04303 0.05783 0.05820 0.05824 Eigenvalues --- 0.06282 0.06703 0.06934 0.07118 0.07153 Eigenvalues --- 0.08042 0.08062 0.08077 0.08253 0.08747 Eigenvalues --- 0.09458 0.10544 0.11762 0.14342 0.14680 Eigenvalues --- 0.15255 0.17117 0.22099 0.36484 0.36484 Eigenvalues --- 0.36485 0.36498 0.36527 0.36593 0.36697 Eigenvalues --- 0.36698 0.36699 0.36957 0.43313 0.44790 Eigenvalues --- 0.47455 0.53886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.11905935D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02978 -0.93461 -1.04421 0.94904 Iteration 1 RMS(Cart)= 0.00473197 RMS(Int)= 0.00006281 Iteration 2 RMS(Cart)= 0.00001841 RMS(Int)= 0.00006024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06205 -0.00032 -0.00104 -0.00022 -0.00126 2.06079 R2 2.65575 0.00071 0.00413 -0.00079 0.00335 2.65910 R3 2.65639 0.00084 0.00445 -0.00038 0.00406 2.66045 R4 2.05734 -0.00018 -0.00032 0.00008 -0.00024 2.05710 R5 2.05924 -0.00002 0.00019 0.00013 0.00032 2.05956 R6 3.74924 -0.00037 -0.02475 -0.00108 -0.02584 3.72340 R7 2.05738 -0.00017 -0.00029 0.00010 -0.00019 2.05720 R8 2.05926 -0.00001 0.00020 0.00015 0.00035 2.05961 R9 3.74458 -0.00054 -0.02674 -0.00391 -0.03065 3.71394 R10 2.06205 -0.00032 -0.00104 -0.00022 -0.00126 2.06079 R11 2.65639 0.00084 0.00445 -0.00038 0.00407 2.66045 R12 2.65575 0.00071 0.00413 -0.00079 0.00335 2.65910 R13 2.05738 -0.00017 -0.00029 0.00010 -0.00019 2.05720 R14 2.05926 -0.00001 0.00020 0.00015 0.00035 2.05961 R15 2.05734 -0.00018 -0.00032 0.00008 -0.00024 2.05710 R16 2.05924 -0.00002 0.00019 0.00013 0.00032 2.05956 A1 2.05095 0.00005 0.00222 -0.00010 0.00230 2.05325 A2 2.05088 0.00004 0.00220 -0.00015 0.00223 2.05311 A3 2.09825 -0.00005 -0.00520 0.00028 -0.00484 2.09341 A4 2.06126 0.00001 -0.00211 -0.00005 -0.00215 2.05911 A5 2.06557 0.00008 -0.00149 0.00035 -0.00099 2.06457 A6 1.80513 -0.00007 0.00253 -0.00002 0.00254 1.80767 A7 1.96585 -0.00001 -0.00265 0.00053 -0.00202 1.96383 A8 1.69823 0.00019 0.00732 -0.00039 0.00691 1.70514 A9 1.78831 -0.00023 -0.00038 -0.00091 -0.00132 1.78698 A10 2.06085 -0.00002 -0.00231 -0.00029 -0.00261 2.05824 A11 2.06522 0.00007 -0.00170 0.00010 -0.00145 2.06377 A12 1.80583 -0.00005 0.00285 0.00043 0.00330 1.80913 A13 1.96551 -0.00002 -0.00281 0.00032 -0.00241 1.96311 A14 1.69916 0.00023 0.00779 0.00015 0.00793 1.70709 A15 1.78839 -0.00024 -0.00027 -0.00080 -0.00110 1.78729 A16 2.05088 0.00004 0.00220 -0.00015 0.00223 2.05311 A17 2.05095 0.00005 0.00222 -0.00010 0.00230 2.05325 A18 2.09825 -0.00005 -0.00520 0.00028 -0.00484 2.09341 A19 1.80583 -0.00005 0.00285 0.00043 0.00330 1.80913 A20 1.69916 0.00023 0.00779 0.00015 0.00793 1.70709 A21 1.78839 -0.00024 -0.00027 -0.00080 -0.00110 1.78729 A22 2.06085 -0.00002 -0.00231 -0.00029 -0.00261 2.05824 A23 2.06522 0.00007 -0.00170 0.00010 -0.00145 2.06377 A24 1.96551 -0.00002 -0.00281 0.00032 -0.00241 1.96311 A25 1.80513 -0.00007 0.00253 -0.00002 0.00254 1.80767 A26 1.69823 0.00019 0.00732 -0.00039 0.00691 1.70514 A27 1.78831 -0.00023 -0.00038 -0.00091 -0.00132 1.78698 A28 2.06126 0.00001 -0.00211 -0.00005 -0.00215 2.05911 A29 2.06557 0.00008 -0.00149 0.00035 -0.00099 2.06457 A30 1.96585 -0.00001 -0.00265 0.00053 -0.00202 1.96383 D1 2.87004 -0.00016 -0.01220 -0.00029 -0.01252 2.85752 D2 0.39841 -0.00027 -0.00216 -0.00176 -0.00387 0.39455 D3 -1.56314 0.00002 -0.00268 -0.00080 -0.00349 -1.56662 D4 -0.70858 -0.00005 -0.01241 -0.00025 -0.01269 -0.72126 D5 3.10299 -0.00016 -0.00237 -0.00172 -0.00404 3.09895 D6 1.14143 0.00014 -0.00289 -0.00076 -0.00366 1.13778 D7 -2.86935 0.00019 0.01263 0.00074 0.01339 -2.85596 D8 -0.39954 0.00025 0.00165 0.00106 0.00266 -0.39688 D9 1.56243 -0.00005 0.00243 0.00041 0.00284 1.56528 D10 0.70925 0.00007 0.01282 0.00070 0.01354 0.72279 D11 -3.10413 0.00013 0.00185 0.00101 0.00281 -3.10132 D12 -1.14215 -0.00016 0.00263 0.00036 0.00300 -1.13916 D13 -0.94034 -0.00012 -0.00313 0.00064 -0.00253 -0.94287 D14 1.17592 -0.00007 -0.00201 0.00044 -0.00157 1.17435 D15 -3.09675 -0.00008 -0.00258 0.00065 -0.00192 -3.09867 D16 1.17592 -0.00007 -0.00201 0.00044 -0.00157 1.17435 D17 -2.99100 -0.00001 -0.00089 0.00024 -0.00062 -2.99162 D18 -0.98049 -0.00002 -0.00146 0.00045 -0.00097 -0.98145 D19 -3.09675 -0.00008 -0.00258 0.00065 -0.00192 -3.09867 D20 -0.98049 -0.00002 -0.00146 0.00045 -0.00097 -0.98145 D21 1.03003 -0.00003 -0.00203 0.00066 -0.00132 1.02871 D22 0.94093 0.00011 0.00326 -0.00038 0.00292 0.94385 D23 -1.17543 0.00006 0.00209 -0.00025 0.00184 -1.17359 D24 3.09729 0.00007 0.00266 -0.00044 0.00222 3.09952 D25 -1.17543 0.00006 0.00209 -0.00025 0.00184 -1.17359 D26 2.99140 0.00001 0.00092 -0.00012 0.00076 2.99215 D27 0.98093 0.00002 0.00149 -0.00031 0.00114 0.98207 D28 3.09729 0.00007 0.00266 -0.00044 0.00222 3.09952 D29 0.98093 0.00002 0.00149 -0.00031 0.00114 0.98207 D30 -1.02953 0.00002 0.00207 -0.00049 0.00153 -1.02801 D31 1.56243 -0.00005 0.00243 0.00041 0.00284 1.56528 D32 -2.86935 0.00019 0.01263 0.00075 0.01339 -2.85596 D33 -0.39954 0.00025 0.00165 0.00106 0.00266 -0.39688 D34 -1.14215 -0.00016 0.00263 0.00036 0.00300 -1.13916 D35 0.70925 0.00007 0.01282 0.00070 0.01354 0.72279 D36 -3.10413 0.00013 0.00185 0.00101 0.00281 -3.10132 D37 -1.56314 0.00002 -0.00268 -0.00080 -0.00349 -1.56662 D38 2.87004 -0.00016 -0.01220 -0.00029 -0.01252 2.85752 D39 0.39842 -0.00027 -0.00216 -0.00176 -0.00387 0.39455 D40 1.14143 0.00014 -0.00289 -0.00076 -0.00366 1.13778 D41 -0.70858 -0.00005 -0.01241 -0.00025 -0.01269 -0.72126 D42 3.10299 -0.00016 -0.00237 -0.00172 -0.00404 3.09895 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.016779 0.001800 NO RMS Displacement 0.004733 0.001200 NO Predicted change in Energy=-2.223487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429143 0.000038 -0.271417 2 1 0 1.812309 0.000316 -1.292409 3 6 0 0.953680 -1.218601 0.247120 4 6 0 0.951109 1.218552 0.246995 5 1 0 0.823943 1.299062 1.325161 6 1 0 1.309251 2.145466 -0.200717 7 1 0 0.824988 -1.299419 1.325029 8 1 0 1.311362 -2.145365 -0.201201 9 6 0 -1.429143 0.000019 0.271418 10 1 0 -1.812309 0.000292 1.292409 11 6 0 -0.951125 1.218539 -0.246995 12 6 0 -0.953664 -1.218613 -0.247120 13 1 0 -0.824971 -1.299429 -1.325030 14 1 0 -1.311334 -2.145382 0.201200 15 1 0 -0.823960 1.299052 -1.325161 16 1 0 -1.309280 2.145449 0.200717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090523 0.000000 3 C 1.407134 2.143164 0.000000 4 C 1.407851 2.143718 2.437154 0.000000 5 H 2.145413 3.084685 2.741830 1.088621 0.000000 6 H 2.149938 2.458968 3.412321 1.089900 1.811140 7 H 2.145282 3.084655 1.088569 2.741941 2.598482 8 H 2.149781 2.458787 1.089872 3.412712 3.798873 9 C 2.909376 3.598967 2.676466 2.674139 2.806116 10 H 3.598967 4.451869 3.198284 3.195861 2.938996 11 C 2.674139 3.195861 3.132424 1.965330 2.372557 12 C 2.676466 3.198284 1.970338 3.132424 3.459862 13 H 2.807088 2.940349 2.375245 3.459184 4.061353 14 H 3.512323 4.073332 2.447717 4.054232 4.205579 15 H 2.806116 2.938997 3.459862 2.372557 3.120864 16 H 3.510649 4.071282 4.054623 2.443488 2.555657 6 7 8 9 10 6 H 0.000000 7 H 3.798637 0.000000 8 H 4.290832 1.811508 0.000000 9 C 3.510649 2.807088 3.512323 0.000000 10 H 4.071281 2.940349 4.073332 1.090523 0.000000 11 C 2.443489 3.459184 4.054232 1.407851 2.143718 12 C 4.054623 2.375245 2.447717 1.407134 2.143164 13 H 4.205507 3.121727 2.557835 2.145282 3.084655 14 H 5.043846 2.557835 2.653387 2.149781 2.458787 15 H 2.555657 4.061353 4.205579 2.145413 3.084685 16 H 2.649123 4.205507 5.043846 2.149938 2.458968 11 12 13 14 15 11 C 0.000000 12 C 2.437154 0.000000 13 H 2.741941 1.088569 0.000000 14 H 3.412711 1.089872 1.811508 0.000000 15 H 1.088621 2.741830 2.598481 3.798873 0.000000 16 H 1.089900 3.412321 3.798637 4.290832 1.811140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431158 0.000037 0.260585 2 1 0 -1.822046 0.000313 1.278645 3 6 0 -0.951773 -1.218599 -0.254336 4 6 0 -0.949219 1.218554 -0.254192 5 1 0 -0.813890 1.299065 -1.331364 6 1 0 -1.310747 2.145466 0.190795 7 1 0 -0.814921 -1.299416 -1.331240 8 1 0 -1.312835 -2.145366 0.191262 9 6 0 1.431158 0.000035 -0.260585 10 1 0 1.822046 0.000311 -1.278645 11 6 0 0.949220 1.218553 0.254192 12 6 0 0.951772 -1.218600 0.254336 13 1 0 0.814920 -1.299417 1.331240 14 1 0 1.312833 -2.145367 -0.191262 15 1 0 0.813891 1.299064 1.331364 16 1 0 1.310749 2.145464 -0.190795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147824 4.0708663 2.4595024 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6290817234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\mamchair631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000879 0.000002 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556984242 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037178 -0.000224006 0.000001309 2 1 0.000026565 0.000002192 0.000008409 3 6 0.000319374 0.000109578 0.000010638 4 6 -0.000327849 0.000108525 -0.000019464 5 1 0.000054556 0.000014370 0.000001797 6 1 0.000007683 -0.000015488 -0.000005436 7 1 -0.000035968 -0.000012370 -0.000024175 8 1 -0.000040096 0.000017197 -0.000025909 9 6 -0.000037156 -0.000224036 -0.000001303 10 1 -0.000026573 0.000002189 -0.000008417 11 6 0.000327868 0.000108541 0.000019467 12 6 -0.000319415 0.000109609 -0.000010645 13 1 0.000035976 -0.000012376 0.000024181 14 1 0.000040106 0.000017198 0.000025914 15 1 -0.000054563 0.000014369 -0.000001801 16 1 -0.000007687 -0.000015491 0.000005437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327868 RMS 0.000110728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191443 RMS 0.000042797 Search for a local minimum. Step number 6 out of a maximum of 98 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= -3.29D-05 DEPred=-2.22D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 7.3756D-01 1.8088D-01 Trust test= 1.48D+00 RLast= 6.03D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00791 0.00882 0.01653 0.02037 0.02323 Eigenvalues --- 0.03476 0.04293 0.05783 0.05827 0.05857 Eigenvalues --- 0.06281 0.06411 0.06826 0.06911 0.07155 Eigenvalues --- 0.07814 0.08054 0.08076 0.08130 0.08379 Eigenvalues --- 0.09472 0.10643 0.11788 0.14328 0.14667 Eigenvalues --- 0.15021 0.17096 0.22097 0.36289 0.36484 Eigenvalues --- 0.36485 0.36485 0.36498 0.36628 0.36697 Eigenvalues --- 0.36698 0.36699 0.37218 0.43302 0.44775 Eigenvalues --- 0.47455 0.51755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.40093735D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91242 0.25891 -0.19045 -0.04618 0.06530 Iteration 1 RMS(Cart)= 0.00046243 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 -0.00003 -0.00002 -0.00005 2.06074 R2 2.65910 -0.00012 0.00024 -0.00031 -0.00007 2.65903 R3 2.66045 0.00013 0.00022 0.00027 0.00049 2.66094 R4 2.05710 -0.00002 0.00000 -0.00003 -0.00004 2.05706 R5 2.05956 -0.00002 0.00000 -0.00002 -0.00002 2.05954 R6 3.72340 0.00019 -0.00129 0.00147 0.00018 3.72358 R7 2.05720 0.00000 0.00000 0.00001 0.00000 2.05720 R8 2.05961 -0.00001 0.00000 0.00000 0.00000 2.05962 R9 3.71394 -0.00016 -0.00118 -0.00243 -0.00361 3.71033 R10 2.06079 0.00000 -0.00003 -0.00002 -0.00005 2.06074 R11 2.66045 0.00013 0.00022 0.00027 0.00049 2.66094 R12 2.65910 -0.00012 0.00024 -0.00031 -0.00007 2.65903 R13 2.05720 0.00000 0.00000 0.00001 0.00000 2.05720 R14 2.05961 -0.00001 0.00000 0.00000 0.00000 2.05962 R15 2.05710 -0.00002 0.00000 -0.00003 -0.00004 2.05706 R16 2.05956 -0.00002 0.00000 -0.00002 -0.00002 2.05954 A1 2.05325 0.00002 0.00013 -0.00007 0.00008 2.05333 A2 2.05311 0.00000 0.00014 -0.00013 0.00003 2.05314 A3 2.09341 -0.00002 -0.00042 0.00017 -0.00025 2.09316 A4 2.05911 0.00003 -0.00015 0.00025 0.00010 2.05922 A5 2.06457 -0.00001 -0.00020 0.00011 -0.00007 2.06450 A6 1.80767 0.00000 0.00024 -0.00012 0.00012 1.80779 A7 1.96383 0.00001 -0.00021 0.00017 -0.00003 1.96380 A8 1.70514 -0.00005 0.00049 -0.00049 0.00000 1.70514 A9 1.78698 0.00000 0.00010 -0.00022 -0.00012 1.78686 A10 2.05824 -0.00002 -0.00014 -0.00010 -0.00024 2.05800 A11 2.06377 -0.00001 -0.00019 -0.00024 -0.00042 2.06335 A12 1.80913 0.00003 0.00022 0.00049 0.00072 1.80985 A13 1.96311 0.00000 -0.00020 -0.00013 -0.00033 1.96278 A14 1.70709 0.00003 0.00047 0.00029 0.00077 1.70786 A15 1.78729 -0.00001 0.00010 -0.00006 0.00003 1.78732 A16 2.05311 0.00000 0.00014 -0.00013 0.00003 2.05314 A17 2.05325 0.00002 0.00013 -0.00007 0.00008 2.05333 A18 2.09341 -0.00002 -0.00042 0.00017 -0.00025 2.09316 A19 1.80913 0.00003 0.00022 0.00049 0.00072 1.80985 A20 1.70709 0.00003 0.00047 0.00029 0.00077 1.70786 A21 1.78729 -0.00001 0.00010 -0.00006 0.00003 1.78732 A22 2.05824 -0.00002 -0.00014 -0.00010 -0.00024 2.05800 A23 2.06377 -0.00001 -0.00019 -0.00024 -0.00042 2.06335 A24 1.96311 0.00000 -0.00020 -0.00013 -0.00033 1.96278 A25 1.80767 0.00000 0.00024 -0.00012 0.00012 1.80779 A26 1.70514 -0.00005 0.00049 -0.00049 0.00000 1.70514 A27 1.78698 0.00000 0.00010 -0.00022 -0.00012 1.78686 A28 2.05911 0.00003 -0.00015 0.00025 0.00010 2.05922 A29 2.06457 -0.00001 -0.00020 0.00011 -0.00007 2.06450 A30 1.96383 0.00001 -0.00021 0.00017 -0.00003 1.96380 D1 2.85752 0.00002 -0.00069 -0.00006 -0.00075 2.85677 D2 0.39455 -0.00004 0.00018 -0.00092 -0.00074 0.39381 D3 -1.56662 -0.00003 -0.00002 -0.00062 -0.00064 -1.56726 D4 -0.72126 0.00000 -0.00092 -0.00017 -0.00109 -0.72235 D5 3.09895 -0.00005 -0.00005 -0.00103 -0.00107 3.09787 D6 1.13778 -0.00004 -0.00024 -0.00074 -0.00098 1.13680 D7 -2.85596 0.00003 0.00068 0.00072 0.00140 -2.85457 D8 -0.39688 -0.00002 -0.00015 -0.00005 -0.00020 -0.39709 D9 1.56528 -0.00001 0.00003 0.00009 0.00012 1.56540 D10 0.72279 0.00004 0.00090 0.00082 0.00172 0.72451 D11 -3.10132 -0.00001 0.00007 0.00005 0.00012 -3.10120 D12 -1.13916 -0.00001 0.00025 0.00019 0.00045 -1.13871 D13 -0.94287 -0.00002 -0.00025 0.00054 0.00028 -0.94259 D14 1.17435 0.00000 -0.00017 0.00059 0.00043 1.17477 D15 -3.09867 -0.00001 -0.00020 0.00056 0.00036 -3.09831 D16 1.17435 0.00000 -0.00017 0.00059 0.00043 1.17477 D17 -2.99162 0.00001 -0.00008 0.00065 0.00057 -2.99105 D18 -0.98145 0.00000 -0.00011 0.00062 0.00051 -0.98095 D19 -3.09867 -0.00001 -0.00020 0.00056 0.00036 -3.09831 D20 -0.98145 0.00000 -0.00011 0.00062 0.00051 -0.98095 D21 1.02871 0.00000 -0.00015 0.00059 0.00044 1.02915 D22 0.94385 -0.00001 0.00024 -0.00020 0.00005 0.94390 D23 -1.17359 -0.00001 0.00016 -0.00035 -0.00020 -1.17378 D24 3.09952 -0.00001 0.00019 -0.00029 -0.00010 3.09942 D25 -1.17359 -0.00001 0.00016 -0.00035 -0.00020 -1.17378 D26 2.99215 -0.00001 0.00008 -0.00051 -0.00044 2.99171 D27 0.98207 -0.00001 0.00011 -0.00044 -0.00034 0.98173 D28 3.09952 -0.00001 0.00019 -0.00029 -0.00010 3.09942 D29 0.98207 -0.00001 0.00011 -0.00044 -0.00034 0.98173 D30 -1.02801 -0.00001 0.00014 -0.00037 -0.00024 -1.02825 D31 1.56528 -0.00001 0.00003 0.00009 0.00012 1.56540 D32 -2.85596 0.00003 0.00068 0.00072 0.00140 -2.85457 D33 -0.39688 -0.00002 -0.00015 -0.00005 -0.00020 -0.39709 D34 -1.13916 -0.00001 0.00025 0.00019 0.00045 -1.13871 D35 0.72279 0.00004 0.00090 0.00082 0.00172 0.72451 D36 -3.10132 -0.00001 0.00007 0.00005 0.00012 -3.10120 D37 -1.56662 -0.00003 -0.00002 -0.00062 -0.00064 -1.56726 D38 2.85752 0.00002 -0.00069 -0.00006 -0.00075 2.85677 D39 0.39455 -0.00004 0.00018 -0.00092 -0.00074 0.39381 D40 1.13778 -0.00004 -0.00024 -0.00074 -0.00098 1.13680 D41 -0.72126 0.00000 -0.00092 -0.00017 -0.00109 -0.72235 D42 3.09895 -0.00005 -0.00005 -0.00103 -0.00107 3.09787 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001772 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-7.588178D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4071 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.4079 -DE/DX = 0.0001 ! ! R4 R(3,7) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,12) 1.9703 -DE/DX = 0.0002 ! ! R7 R(4,5) 1.0886 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0899 -DE/DX = 0.0 ! ! R9 R(4,11) 1.9653 -DE/DX = -0.0002 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4079 -DE/DX = 0.0001 ! ! R12 R(9,12) 1.4071 -DE/DX = -0.0001 ! ! R13 R(11,15) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6425 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.6348 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9435 -DE/DX = 0.0 ! ! A4 A(1,3,7) 117.9786 -DE/DX = 0.0 ! ! A5 A(1,3,8) 118.2913 -DE/DX = 0.0 ! ! A6 A(1,3,12) 103.5717 -DE/DX = 0.0 ! ! A7 A(7,3,8) 112.519 -DE/DX = 0.0 ! ! A8 A(7,3,12) 97.6975 -DE/DX = -0.0001 ! ! A9 A(8,3,12) 102.3866 -DE/DX = 0.0 ! ! A10 A(1,4,5) 117.9284 -DE/DX = 0.0 ! ! A11 A(1,4,6) 118.2451 -DE/DX = 0.0 ! ! A12 A(1,4,11) 103.6557 -DE/DX = 0.0 ! ! A13 A(5,4,6) 112.4778 -DE/DX = 0.0 ! ! A14 A(5,4,11) 97.8092 -DE/DX = 0.0 ! ! A15 A(6,4,11) 102.4041 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6348 -DE/DX = 0.0 ! ! A17 A(10,9,12) 117.6425 -DE/DX = 0.0 ! ! A18 A(11,9,12) 119.9435 -DE/DX = 0.0 ! ! A19 A(4,11,9) 103.6557 -DE/DX = 0.0 ! ! A20 A(4,11,15) 97.8092 -DE/DX = 0.0 ! ! A21 A(4,11,16) 102.4041 -DE/DX = 0.0 ! ! A22 A(9,11,15) 117.9284 -DE/DX = 0.0 ! ! A23 A(9,11,16) 118.2451 -DE/DX = 0.0 ! ! A24 A(15,11,16) 112.4778 -DE/DX = 0.0 ! ! A25 A(3,12,9) 103.5717 -DE/DX = 0.0 ! ! A26 A(3,12,13) 97.6975 -DE/DX = -0.0001 ! ! A27 A(3,12,14) 102.3866 -DE/DX = 0.0 ! ! A28 A(9,12,13) 117.9785 -DE/DX = 0.0 ! ! A29 A(9,12,14) 118.2913 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.519 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 163.7241 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 22.6059 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -89.761 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -41.3252 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.5567 -DE/DX = 0.0 ! ! D6 D(4,1,3,12) 65.1898 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -163.6347 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -22.7398 -DE/DX = 0.0 ! ! D9 D(2,1,4,11) 89.6838 -DE/DX = 0.0 ! ! D10 D(3,1,4,5) 41.4126 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) -177.6924 -DE/DX = 0.0 ! ! D12 D(3,1,4,11) -65.2689 -DE/DX = 0.0 ! ! D13 D(1,3,12,9) -54.0224 -DE/DX = 0.0 ! ! D14 D(1,3,12,13) 67.2852 -DE/DX = 0.0 ! ! D15 D(1,3,12,14) -177.5409 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 67.2852 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -171.4071 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) -56.2332 -DE/DX = 0.0 ! ! D19 D(8,3,12,9) -177.5409 -DE/DX = 0.0 ! ! D20 D(8,3,12,13) -56.2332 -DE/DX = 0.0 ! ! D21 D(8,3,12,14) 58.9407 -DE/DX = 0.0 ! ! D22 D(1,4,11,9) 54.0788 -DE/DX = 0.0 ! ! D23 D(1,4,11,15) -67.2417 -DE/DX = 0.0 ! ! D24 D(1,4,11,16) 177.5892 -DE/DX = 0.0 ! ! D25 D(5,4,11,9) -67.2417 -DE/DX = 0.0 ! ! D26 D(5,4,11,15) 171.4378 -DE/DX = 0.0 ! ! D27 D(5,4,11,16) 56.2687 -DE/DX = 0.0 ! ! D28 D(6,4,11,9) 177.5892 -DE/DX = 0.0 ! ! D29 D(6,4,11,15) 56.2687 -DE/DX = 0.0 ! ! D30 D(6,4,11,16) -58.9005 -DE/DX = 0.0 ! ! D31 D(10,9,11,4) 89.6838 -DE/DX = 0.0 ! ! D32 D(10,9,11,15) -163.6347 -DE/DX = 0.0 ! ! D33 D(10,9,11,16) -22.7398 -DE/DX = 0.0 ! ! D34 D(12,9,11,4) -65.2689 -DE/DX = 0.0 ! ! D35 D(12,9,11,15) 41.4126 -DE/DX = 0.0 ! ! D36 D(12,9,11,16) -177.6924 -DE/DX = 0.0 ! ! D37 D(10,9,12,3) -89.761 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) 163.7241 -DE/DX = 0.0 ! ! D39 D(10,9,12,14) 22.606 -DE/DX = 0.0 ! ! D40 D(11,9,12,3) 65.1898 -DE/DX = 0.0 ! ! D41 D(11,9,12,13) -41.3252 -DE/DX = 0.0 ! ! D42 D(11,9,12,14) 177.5567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429143 0.000038 -0.271417 2 1 0 1.812309 0.000316 -1.292409 3 6 0 0.953680 -1.218601 0.247120 4 6 0 0.951109 1.218552 0.246995 5 1 0 0.823943 1.299062 1.325161 6 1 0 1.309251 2.145466 -0.200717 7 1 0 0.824988 -1.299419 1.325029 8 1 0 1.311362 -2.145365 -0.201201 9 6 0 -1.429143 0.000019 0.271418 10 1 0 -1.812309 0.000292 1.292409 11 6 0 -0.951125 1.218539 -0.246995 12 6 0 -0.953664 -1.218613 -0.247120 13 1 0 -0.824971 -1.299429 -1.325030 14 1 0 -1.311334 -2.145382 0.201200 15 1 0 -0.823960 1.299052 -1.325161 16 1 0 -1.309280 2.145449 0.200717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090523 0.000000 3 C 1.407134 2.143164 0.000000 4 C 1.407851 2.143718 2.437154 0.000000 5 H 2.145413 3.084685 2.741830 1.088621 0.000000 6 H 2.149938 2.458968 3.412321 1.089900 1.811140 7 H 2.145282 3.084655 1.088569 2.741941 2.598482 8 H 2.149781 2.458787 1.089872 3.412712 3.798873 9 C 2.909376 3.598967 2.676466 2.674139 2.806116 10 H 3.598967 4.451869 3.198284 3.195861 2.938996 11 C 2.674139 3.195861 3.132424 1.965330 2.372557 12 C 2.676466 3.198284 1.970338 3.132424 3.459862 13 H 2.807088 2.940349 2.375245 3.459184 4.061353 14 H 3.512323 4.073332 2.447717 4.054232 4.205579 15 H 2.806116 2.938997 3.459862 2.372557 3.120864 16 H 3.510649 4.071282 4.054623 2.443488 2.555657 6 7 8 9 10 6 H 0.000000 7 H 3.798637 0.000000 8 H 4.290832 1.811508 0.000000 9 C 3.510649 2.807088 3.512323 0.000000 10 H 4.071281 2.940349 4.073332 1.090523 0.000000 11 C 2.443489 3.459184 4.054232 1.407851 2.143718 12 C 4.054623 2.375245 2.447717 1.407134 2.143164 13 H 4.205507 3.121727 2.557835 2.145282 3.084655 14 H 5.043846 2.557835 2.653387 2.149781 2.458787 15 H 2.555657 4.061353 4.205579 2.145413 3.084685 16 H 2.649123 4.205507 5.043846 2.149938 2.458968 11 12 13 14 15 11 C 0.000000 12 C 2.437154 0.000000 13 H 2.741941 1.088569 0.000000 14 H 3.412711 1.089872 1.811508 0.000000 15 H 1.088621 2.741830 2.598481 3.798873 0.000000 16 H 1.089900 3.412321 3.798637 4.290832 1.811140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431158 0.000037 0.260585 2 1 0 -1.822046 0.000313 1.278645 3 6 0 -0.951773 -1.218599 -0.254336 4 6 0 -0.949219 1.218554 -0.254192 5 1 0 -0.813890 1.299065 -1.331364 6 1 0 -1.310747 2.145466 0.190795 7 1 0 -0.814921 -1.299416 -1.331240 8 1 0 -1.312835 -2.145366 0.191262 9 6 0 1.431158 0.000035 -0.260585 10 1 0 1.822046 0.000311 -1.278645 11 6 0 0.949220 1.218553 0.254192 12 6 0 0.951772 -1.218600 0.254336 13 1 0 0.814920 -1.299417 1.331240 14 1 0 1.312833 -2.145367 -0.191262 15 1 0 0.813891 1.299064 1.331364 16 1 0 1.310749 2.145464 -0.190795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147824 4.0708663 2.4595024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18661 -10.18659 -10.18651 -10.18650 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69939 -0.62957 Alpha occ. eigenvalues -- -0.55615 -0.54158 -0.46975 -0.44895 -0.43220 Alpha occ. eigenvalues -- -0.40022 -0.37182 -0.36421 -0.35732 -0.34742 Alpha occ. eigenvalues -- -0.33454 -0.26411 -0.19351 Alpha virt. eigenvalues -- -0.01118 0.06347 0.10949 0.11180 0.13039 Alpha virt. eigenvalues -- 0.14646 0.15187 0.15428 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30421 0.31672 Alpha virt. eigenvalues -- 0.35240 0.35279 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52408 0.57505 0.57625 0.60943 0.62531 Alpha virt. eigenvalues -- 0.63435 0.64907 0.66883 0.74334 0.74738 Alpha virt. eigenvalues -- 0.79559 0.80639 0.81020 0.83909 0.85954 Alpha virt. eigenvalues -- 0.86131 0.87830 0.90603 0.93794 0.94173 Alpha virt. eigenvalues -- 0.94266 0.96056 0.97653 1.04820 1.16431 Alpha virt. eigenvalues -- 1.17970 1.22358 1.24486 1.37508 1.39582 Alpha virt. eigenvalues -- 1.40566 1.52916 1.56355 1.58542 1.71483 Alpha virt. eigenvalues -- 1.73386 1.74589 1.80021 1.80964 1.89185 Alpha virt. eigenvalues -- 1.95349 2.01549 2.04011 2.08510 2.08582 Alpha virt. eigenvalues -- 2.09140 2.24264 2.24547 2.26396 2.27471 Alpha virt. eigenvalues -- 2.28704 2.29588 2.31011 2.47289 2.51656 Alpha virt. eigenvalues -- 2.58628 2.59381 2.76199 2.79167 2.81312 Alpha virt. eigenvalues -- 2.84718 4.14474 4.25301 4.26658 4.42167 Alpha virt. eigenvalues -- 4.42293 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831506 0.377853 0.553787 0.552012 -0.033092 -0.028077 2 H 0.377853 0.616919 -0.053249 -0.053295 0.005618 -0.007249 3 C 0.553787 -0.053249 5.092138 -0.047580 -0.008060 0.005474 4 C 0.552012 -0.053295 -0.047580 5.092179 0.375355 0.359583 5 H -0.033092 0.005618 -0.008060 0.375355 0.575738 -0.041676 6 H -0.028077 -0.007249 0.005474 0.359583 -0.041676 0.577348 7 H -0.033116 0.005621 0.375412 -0.008075 0.004822 -0.000121 8 H -0.028096 -0.007269 0.359571 0.005477 -0.000121 -0.000204 9 C -0.055296 -0.000547 -0.039963 -0.040160 -0.007662 0.002180 10 H -0.000547 0.000027 -0.001128 -0.001126 0.001534 -0.000049 11 C -0.040160 -0.001126 -0.021650 0.149885 -0.023517 -0.009514 12 C -0.039963 -0.001128 0.147461 -0.021650 -0.000152 0.000565 13 H -0.007646 0.001522 -0.023276 -0.000151 0.000066 -0.000044 14 H 0.002156 -0.000048 -0.009247 0.000563 -0.000044 -0.000002 15 H -0.007662 0.001534 -0.000152 -0.023517 0.002427 -0.002096 16 H 0.002180 -0.000049 0.000565 -0.009514 -0.002096 -0.000795 7 8 9 10 11 12 1 C -0.033116 -0.028096 -0.055296 -0.000547 -0.040160 -0.039963 2 H 0.005621 -0.007269 -0.000547 0.000027 -0.001126 -0.001128 3 C 0.375412 0.359571 -0.039963 -0.001128 -0.021650 0.147461 4 C -0.008075 0.005477 -0.040160 -0.001126 0.149885 -0.021650 5 H 0.004822 -0.000121 -0.007662 0.001534 -0.023517 -0.000152 6 H -0.000121 -0.000204 0.002180 -0.000049 -0.009514 0.000565 7 H 0.575535 -0.041758 -0.007646 0.001522 -0.000151 -0.023276 8 H -0.041758 0.577248 0.002156 -0.000048 0.000563 -0.009247 9 C -0.007646 0.002156 4.831506 0.377853 0.552012 0.553787 10 H 0.001522 -0.000048 0.377853 0.616919 -0.053295 -0.053249 11 C -0.000151 0.000563 0.552012 -0.053295 5.092179 -0.047580 12 C -0.023276 -0.009247 0.553787 -0.053249 -0.047580 5.092138 13 H 0.002395 -0.002075 -0.033116 0.005621 -0.008075 0.375412 14 H -0.002075 -0.000787 -0.028096 -0.007269 0.005477 0.359571 15 H 0.000066 -0.000044 -0.033092 0.005618 0.375355 -0.008060 16 H -0.000044 -0.000002 -0.028077 -0.007249 0.359583 0.005474 13 14 15 16 1 C -0.007646 0.002156 -0.007662 0.002180 2 H 0.001522 -0.000048 0.001534 -0.000049 3 C -0.023276 -0.009247 -0.000152 0.000565 4 C -0.000151 0.000563 -0.023517 -0.009514 5 H 0.000066 -0.000044 0.002427 -0.002096 6 H -0.000044 -0.000002 -0.002096 -0.000795 7 H 0.002395 -0.002075 0.000066 -0.000044 8 H -0.002075 -0.000787 -0.000044 -0.000002 9 C -0.033116 -0.028096 -0.033092 -0.028077 10 H 0.005621 -0.007269 0.005618 -0.007249 11 C -0.008075 0.005477 0.375355 0.359583 12 C 0.375412 0.359571 -0.008060 0.005474 13 H 0.575535 -0.041758 0.004822 -0.000121 14 H -0.041758 0.577248 -0.000121 -0.000204 15 H 0.004822 -0.000121 0.575738 -0.041676 16 H -0.000121 -0.000204 -0.041676 0.577348 Mulliken charges: 1 1 C -0.045841 2 H 0.114865 3 C -0.330101 4 C -0.329984 5 H 0.150860 6 H 0.144676 7 H 0.150889 8 H 0.144635 9 C -0.045841 10 H 0.114865 11 C -0.329984 12 C -0.330101 13 H 0.150889 14 H 0.144635 15 H 0.150860 16 H 0.144676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069024 3 C -0.034577 4 C -0.034447 9 C 0.069024 11 C -0.034447 12 C -0.034577 Electronic spatial extent (au): = 571.0353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0013 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4001 YY= -35.5115 ZZ= -36.3838 XY= 0.0000 XZ= -1.6679 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3016 YY= 2.5870 ZZ= 1.7147 XY= 0.0000 XZ= -1.6679 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0104 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0046 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0028 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0079 YYYY= -319.7519 ZZZZ= -91.3266 XXXY= 0.0000 XXXZ= -10.1841 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4164 ZZZY= 0.0000 XXYY= -111.3811 XXZZ= -73.1144 YYZZ= -70.6383 XXYZ= 0.0000 YYXZ= -3.3133 ZZXY= 0.0000 N-N= 2.306290817234D+02 E-N=-1.003393264074D+03 KE= 2.321955697053D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP63|FOpt|RB3LYP|6-31G(d)|C6H10|AM1410|04- Dec-2013|0||# opt freq rb3lyp/6-31g(d) geom=connectivity||opt freq||0, 1|C,1.4291428769,0.0000380307,-0.2714174718|H,1.8123089273,0.000316458 1,-1.2924089541|C,0.9536797318,-1.2186005473,0.247119711|C,0.951109060 8,1.2185520217,0.2469948079|H,0.8239428074,1.2990624187,1.3251611661|H ,1.3092510433,2.1454661428,-0.2007169798|H,0.8249883919,-1.2994189363, 1.3250293986|H,1.3113621791,-2.1453650757,-0.2012007904|C,-1.429143026 ,0.0000190936,0.2714175162|H,-1.8123088368,0.0002922572,1.292409099|C, -0.9511253684,1.2185394932,-0.2469945632|C,-0.9536637079,-1.218613095, -0.2471199595|H,-0.8249714291,-1.2994293987,-1.3250297004|H,-1.3113340 201,-2.145382464,0.2012002228|H,-0.8239601288,1.2990517633,-1.32516089 61|H,-1.3092795013,2.1454488376,0.2007173936||Version=EM64W-G09RevD.01 |State=1-A|HF=-234.5569842|RMSD=3.057e-009|RMSF=1.107e-004|Dipole=0.,0 .0005183,0.|Quadrupole=-3.2166862,1.9233375,1.2933487,-0.0000338,-1.20 60322,-0.000008|PG=C01 [X(C6H10)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 13:13:35 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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\am1410\3rdyearphylab\mamchair631g.chk" -------- opt freq -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4291428769,0.0000380307,-0.2714174718 H,0,1.8123089273,0.0003164581,-1.2924089541 C,0,0.9536797318,-1.2186005473,0.247119711 C,0,0.9511090608,1.2185520217,0.2469948079 H,0,0.8239428074,1.2990624187,1.3251611661 H,0,1.3092510433,2.1454661428,-0.2007169798 H,0,0.8249883919,-1.2994189363,1.3250293986 H,0,1.3113621791,-2.1453650757,-0.2012007904 C,0,-1.429143026,0.0000190936,0.2714175162 H,0,-1.8123088368,0.0002922572,1.292409099 C,0,-0.9511253684,1.2185394932,-0.2469945632 C,0,-0.9536637079,-1.218613095,-0.2471199595 H,0,-0.8249714291,-1.2994293987,-1.3250297004 H,0,-1.3113340201,-2.145382464,0.2012002228 H,0,-0.8239601288,1.2990517633,-1.3251608961 H,0,-1.3092795013,2.1454488376,0.2007173936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4071 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,12) 1.9703 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.9653 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4079 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4071 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6425 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.6348 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9435 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 117.9786 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 118.2913 calculate D2E/DX2 analytically ! ! A6 A(1,3,12) 103.5717 calculate D2E/DX2 analytically ! ! A7 A(7,3,8) 112.519 calculate D2E/DX2 analytically ! ! A8 A(7,3,12) 97.6975 calculate D2E/DX2 analytically ! ! A9 A(8,3,12) 102.3866 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 117.9284 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 118.2451 calculate D2E/DX2 analytically ! ! A12 A(1,4,11) 103.6557 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 112.4778 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 97.8092 calculate D2E/DX2 analytically ! ! A15 A(6,4,11) 102.4041 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6348 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 117.6425 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 119.9435 calculate D2E/DX2 analytically ! ! A19 A(4,11,9) 103.6557 calculate D2E/DX2 analytically ! ! A20 A(4,11,15) 97.8092 calculate D2E/DX2 analytically ! ! A21 A(4,11,16) 102.4041 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 117.9284 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 118.2451 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 112.4778 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 103.5717 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 97.6975 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 102.3866 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 117.9785 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 118.2913 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 112.519 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) 163.7241 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 22.6059 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -89.761 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) -41.3252 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) 177.5567 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,12) 65.1898 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -163.6347 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -22.7398 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,11) 89.6838 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,5) 41.4126 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,6) -177.6924 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,11) -65.2689 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,9) -54.0224 calculate D2E/DX2 analytically ! ! D14 D(1,3,12,13) 67.2852 calculate D2E/DX2 analytically ! ! D15 D(1,3,12,14) -177.5409 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) 67.2852 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -171.4071 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) -56.2332 calculate D2E/DX2 analytically ! ! D19 D(8,3,12,9) -177.5409 calculate D2E/DX2 analytically ! ! D20 D(8,3,12,13) -56.2332 calculate D2E/DX2 analytically ! ! D21 D(8,3,12,14) 58.9407 calculate D2E/DX2 analytically ! ! D22 D(1,4,11,9) 54.0788 calculate D2E/DX2 analytically ! ! D23 D(1,4,11,15) -67.2417 calculate D2E/DX2 analytically ! ! D24 D(1,4,11,16) 177.5892 calculate D2E/DX2 analytically ! ! D25 D(5,4,11,9) -67.2417 calculate D2E/DX2 analytically ! ! D26 D(5,4,11,15) 171.4378 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,16) 56.2687 calculate D2E/DX2 analytically ! ! D28 D(6,4,11,9) 177.5892 calculate D2E/DX2 analytically ! ! D29 D(6,4,11,15) 56.2687 calculate D2E/DX2 analytically ! ! D30 D(6,4,11,16) -58.9005 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,4) 89.6838 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,15) -163.6347 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,16) -22.7398 calculate D2E/DX2 analytically ! ! D34 D(12,9,11,4) -65.2689 calculate D2E/DX2 analytically ! ! D35 D(12,9,11,15) 41.4126 calculate D2E/DX2 analytically ! ! D36 D(12,9,11,16) -177.6924 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,3) -89.761 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,13) 163.7241 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,14) 22.606 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,3) 65.1898 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,13) -41.3252 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,14) 177.5567 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 1.429143 0.000038 -0.271417 2 1 0 1.812309 0.000316 -1.292409 3 6 0 0.953680 -1.218601 0.247120 4 6 0 0.951109 1.218552 0.246995 5 1 0 0.823943 1.299062 1.325161 6 1 0 1.309251 2.145466 -0.200717 7 1 0 0.824988 -1.299419 1.325029 8 1 0 1.311362 -2.145365 -0.201201 9 6 0 -1.429143 0.000019 0.271418 10 1 0 -1.812309 0.000292 1.292409 11 6 0 -0.951125 1.218539 -0.246995 12 6 0 -0.953664 -1.218613 -0.247120 13 1 0 -0.824971 -1.299429 -1.325030 14 1 0 -1.311334 -2.145382 0.201200 15 1 0 -0.823960 1.299052 -1.325161 16 1 0 -1.309280 2.145449 0.200717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090523 0.000000 3 C 1.407134 2.143164 0.000000 4 C 1.407851 2.143718 2.437154 0.000000 5 H 2.145413 3.084685 2.741830 1.088621 0.000000 6 H 2.149938 2.458968 3.412321 1.089900 1.811140 7 H 2.145282 3.084655 1.088569 2.741941 2.598482 8 H 2.149781 2.458787 1.089872 3.412712 3.798873 9 C 2.909376 3.598967 2.676466 2.674139 2.806116 10 H 3.598967 4.451869 3.198284 3.195861 2.938996 11 C 2.674139 3.195861 3.132424 1.965330 2.372557 12 C 2.676466 3.198284 1.970338 3.132424 3.459862 13 H 2.807088 2.940349 2.375245 3.459184 4.061353 14 H 3.512323 4.073332 2.447717 4.054232 4.205579 15 H 2.806116 2.938997 3.459862 2.372557 3.120864 16 H 3.510649 4.071282 4.054623 2.443488 2.555657 6 7 8 9 10 6 H 0.000000 7 H 3.798637 0.000000 8 H 4.290832 1.811508 0.000000 9 C 3.510649 2.807088 3.512323 0.000000 10 H 4.071281 2.940349 4.073332 1.090523 0.000000 11 C 2.443489 3.459184 4.054232 1.407851 2.143718 12 C 4.054623 2.375245 2.447717 1.407134 2.143164 13 H 4.205507 3.121727 2.557835 2.145282 3.084655 14 H 5.043846 2.557835 2.653387 2.149781 2.458787 15 H 2.555657 4.061353 4.205579 2.145413 3.084685 16 H 2.649123 4.205507 5.043846 2.149938 2.458968 11 12 13 14 15 11 C 0.000000 12 C 2.437154 0.000000 13 H 2.741941 1.088569 0.000000 14 H 3.412711 1.089872 1.811508 0.000000 15 H 1.088621 2.741830 2.598481 3.798873 0.000000 16 H 1.089900 3.412321 3.798637 4.290832 1.811140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431158 0.000037 0.260585 2 1 0 -1.822046 0.000313 1.278645 3 6 0 -0.951773 -1.218599 -0.254336 4 6 0 -0.949219 1.218554 -0.254192 5 1 0 -0.813890 1.299065 -1.331364 6 1 0 -1.310747 2.145466 0.190795 7 1 0 -0.814921 -1.299416 -1.331240 8 1 0 -1.312835 -2.145366 0.191262 9 6 0 1.431158 0.000035 -0.260585 10 1 0 1.822046 0.000311 -1.278645 11 6 0 0.949220 1.218553 0.254192 12 6 0 0.951772 -1.218600 0.254336 13 1 0 0.814920 -1.299417 1.331240 14 1 0 1.312833 -2.145367 -0.191262 15 1 0 0.813891 1.299064 1.331364 16 1 0 1.310749 2.145464 -0.190795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147824 4.0708663 2.4595024 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6290817234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\mamchair631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556984242 A.U. after 1 cycles NFock= 1 Conv=0.51D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.82D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18661 -10.18659 -10.18651 -10.18650 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69939 -0.62957 Alpha occ. eigenvalues -- -0.55615 -0.54158 -0.46975 -0.44895 -0.43220 Alpha occ. eigenvalues -- -0.40022 -0.37182 -0.36421 -0.35732 -0.34742 Alpha occ. eigenvalues -- -0.33454 -0.26411 -0.19351 Alpha virt. eigenvalues -- -0.01118 0.06347 0.10949 0.11180 0.13039 Alpha virt. eigenvalues -- 0.14646 0.15187 0.15428 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30421 0.31672 Alpha virt. eigenvalues -- 0.35240 0.35279 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52408 0.57505 0.57625 0.60943 0.62531 Alpha virt. eigenvalues -- 0.63435 0.64907 0.66883 0.74334 0.74738 Alpha virt. eigenvalues -- 0.79559 0.80639 0.81020 0.83909 0.85954 Alpha virt. eigenvalues -- 0.86131 0.87830 0.90603 0.93794 0.94173 Alpha virt. eigenvalues -- 0.94266 0.96056 0.97653 1.04820 1.16431 Alpha virt. eigenvalues -- 1.17970 1.22358 1.24486 1.37508 1.39582 Alpha virt. eigenvalues -- 1.40566 1.52916 1.56355 1.58542 1.71483 Alpha virt. eigenvalues -- 1.73386 1.74589 1.80021 1.80964 1.89185 Alpha virt. eigenvalues -- 1.95349 2.01549 2.04011 2.08510 2.08582 Alpha virt. eigenvalues -- 2.09140 2.24264 2.24547 2.26396 2.27471 Alpha virt. eigenvalues -- 2.28704 2.29588 2.31011 2.47289 2.51656 Alpha virt. eigenvalues -- 2.58628 2.59381 2.76199 2.79167 2.81312 Alpha virt. eigenvalues -- 2.84718 4.14474 4.25301 4.26658 4.42167 Alpha virt. eigenvalues -- 4.42293 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831506 0.377853 0.553787 0.552012 -0.033092 -0.028077 2 H 0.377853 0.616919 -0.053249 -0.053295 0.005618 -0.007249 3 C 0.553787 -0.053249 5.092138 -0.047580 -0.008060 0.005474 4 C 0.552012 -0.053295 -0.047580 5.092179 0.375355 0.359583 5 H -0.033092 0.005618 -0.008060 0.375355 0.575738 -0.041676 6 H -0.028077 -0.007249 0.005474 0.359583 -0.041676 0.577348 7 H -0.033116 0.005621 0.375412 -0.008075 0.004822 -0.000121 8 H -0.028096 -0.007269 0.359571 0.005477 -0.000121 -0.000204 9 C -0.055296 -0.000547 -0.039963 -0.040160 -0.007662 0.002180 10 H -0.000547 0.000027 -0.001128 -0.001126 0.001534 -0.000049 11 C -0.040160 -0.001126 -0.021650 0.149885 -0.023517 -0.009514 12 C -0.039963 -0.001128 0.147461 -0.021650 -0.000152 0.000565 13 H -0.007646 0.001522 -0.023276 -0.000151 0.000066 -0.000044 14 H 0.002156 -0.000048 -0.009247 0.000563 -0.000044 -0.000002 15 H -0.007662 0.001534 -0.000152 -0.023517 0.002427 -0.002096 16 H 0.002180 -0.000049 0.000565 -0.009514 -0.002096 -0.000795 7 8 9 10 11 12 1 C -0.033116 -0.028096 -0.055296 -0.000547 -0.040160 -0.039963 2 H 0.005621 -0.007269 -0.000547 0.000027 -0.001126 -0.001128 3 C 0.375412 0.359571 -0.039963 -0.001128 -0.021650 0.147461 4 C -0.008075 0.005477 -0.040160 -0.001126 0.149885 -0.021650 5 H 0.004822 -0.000121 -0.007662 0.001534 -0.023517 -0.000152 6 H -0.000121 -0.000204 0.002180 -0.000049 -0.009514 0.000565 7 H 0.575535 -0.041758 -0.007646 0.001522 -0.000151 -0.023276 8 H -0.041758 0.577248 0.002156 -0.000048 0.000563 -0.009247 9 C -0.007646 0.002156 4.831506 0.377853 0.552012 0.553787 10 H 0.001522 -0.000048 0.377853 0.616919 -0.053295 -0.053249 11 C -0.000151 0.000563 0.552012 -0.053295 5.092179 -0.047580 12 C -0.023276 -0.009247 0.553787 -0.053249 -0.047580 5.092138 13 H 0.002395 -0.002075 -0.033116 0.005621 -0.008075 0.375412 14 H -0.002075 -0.000787 -0.028096 -0.007269 0.005477 0.359571 15 H 0.000066 -0.000044 -0.033092 0.005618 0.375355 -0.008060 16 H -0.000044 -0.000002 -0.028077 -0.007249 0.359583 0.005474 13 14 15 16 1 C -0.007646 0.002156 -0.007662 0.002180 2 H 0.001522 -0.000048 0.001534 -0.000049 3 C -0.023276 -0.009247 -0.000152 0.000565 4 C -0.000151 0.000563 -0.023517 -0.009514 5 H 0.000066 -0.000044 0.002427 -0.002096 6 H -0.000044 -0.000002 -0.002096 -0.000795 7 H 0.002395 -0.002075 0.000066 -0.000044 8 H -0.002075 -0.000787 -0.000044 -0.000002 9 C -0.033116 -0.028096 -0.033092 -0.028077 10 H 0.005621 -0.007269 0.005618 -0.007249 11 C -0.008075 0.005477 0.375355 0.359583 12 C 0.375412 0.359571 -0.008060 0.005474 13 H 0.575535 -0.041758 0.004822 -0.000121 14 H -0.041758 0.577248 -0.000121 -0.000204 15 H 0.004822 -0.000121 0.575738 -0.041676 16 H -0.000121 -0.000204 -0.041676 0.577348 Mulliken charges: 1 1 C -0.045841 2 H 0.114865 3 C -0.330101 4 C -0.329984 5 H 0.150860 6 H 0.144676 7 H 0.150889 8 H 0.144635 9 C -0.045841 10 H 0.114865 11 C -0.329984 12 C -0.330101 13 H 0.150889 14 H 0.144635 15 H 0.150860 16 H 0.144676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069024 3 C -0.034577 4 C -0.034447 9 C 0.069024 11 C -0.034447 12 C -0.034577 APT charges: 1 1 C -0.199746 2 H 0.009270 3 C 0.126067 4 C 0.126424 5 H -0.029430 6 H -0.001896 7 H -0.029217 8 H -0.001474 9 C -0.199746 10 H 0.009270 11 C 0.126424 12 C 0.126067 13 H -0.029217 14 H -0.001474 15 H -0.029430 16 H -0.001896 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190475 3 C 0.095377 4 C 0.095099 9 C -0.190476 11 C 0.095099 12 C 0.095377 Electronic spatial extent (au): = 571.0353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0013 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4001 YY= -35.5115 ZZ= -36.3838 XY= 0.0000 XZ= -1.6679 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3016 YY= 2.5870 ZZ= 1.7147 XY= 0.0000 XZ= -1.6679 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0104 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0046 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0028 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0079 YYYY= -319.7519 ZZZZ= -91.3266 XXXY= 0.0000 XXXZ= -10.1841 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4164 ZZZY= 0.0000 XXYY= -111.3811 XXZZ= -73.1144 YYZZ= -70.6383 XXYZ= 0.0000 YYXZ= -3.3133 ZZXY= 0.0000 N-N= 2.306290817234D+02 E-N=-1.003393264199D+03 KE= 2.321955697442D+02 Exact polarizability: 72.845 0.000 75.902 -6.013 0.000 53.242 Approx polarizability: 136.547 0.000 119.587 -14.519 0.000 79.003 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5782 0.0008 0.0010 0.0011 22.2170 27.1523 Low frequencies --- 40.0046 194.7075 267.9473 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5404121 1.9482870 0.4007282 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5782 194.7068 267.9135 Red. masses -- 10.4871 2.1451 7.9578 Frc consts -- 1.9765 0.0479 0.3365 IR Inten -- 0.0819 0.8701 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 4 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 5 1 0.11 -0.03 0.01 0.17 -0.20 -0.14 0.14 0.04 0.04 6 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 7 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.14 0.14 -0.04 0.04 8 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 9 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 12 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 13 1 0.11 -0.03 0.01 0.17 -0.20 -0.14 -0.14 -0.04 -0.04 14 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 15 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.14 -0.14 0.04 -0.04 16 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 4 5 6 A A A Frequencies -- 375.7067 387.6682 439.5956 Red. masses -- 1.9550 4.2964 1.7819 Frc consts -- 0.1626 0.3804 0.2029 IR Inten -- 3.2945 0.0002 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.35 0.00 0.25 0.01 0.11 0.01 0.16 0.00 0.16 3 6 -0.04 0.05 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 4 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 5 1 -0.16 -0.27 -0.09 -0.26 0.23 -0.05 0.03 -0.34 -0.08 6 1 0.03 0.02 -0.18 -0.14 0.14 0.05 0.07 0.03 -0.27 7 1 -0.16 0.26 -0.09 0.25 0.25 0.04 0.03 0.34 -0.08 8 1 0.03 -0.02 -0.18 0.14 0.14 -0.07 0.07 -0.03 -0.27 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 0.01 -0.11 0.01 -0.16 0.00 -0.16 11 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 12 6 -0.04 -0.05 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 13 1 -0.16 -0.26 -0.09 0.25 -0.25 0.04 -0.03 0.34 0.08 14 1 0.03 0.02 -0.18 0.14 -0.14 -0.07 -0.07 -0.03 0.27 15 1 -0.16 0.27 -0.09 -0.26 -0.23 -0.05 -0.03 -0.34 0.08 16 1 0.03 -0.02 -0.18 -0.14 -0.14 0.05 -0.07 0.03 0.27 7 8 9 A A A Frequencies -- 486.9761 518.4287 780.3446 Red. masses -- 1.5363 2.7505 1.3930 Frc consts -- 0.2146 0.4356 0.4998 IR Inten -- 1.2471 0.0001 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.11 0.46 0.00 0.17 3 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 4 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 5 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 6 1 0.00 -0.03 0.23 -0.06 -0.01 0.04 0.27 -0.01 0.16 7 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.13 -0.08 -0.03 8 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.08 -0.58 0.00 -0.11 -0.46 0.00 -0.17 11 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 12 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 13 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.13 -0.08 0.03 14 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 15 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 16 1 0.00 0.03 0.23 0.06 -0.01 -0.04 -0.27 -0.01 -0.16 10 11 12 A A A Frequencies -- 791.3983 828.5280 882.3592 Red. masses -- 1.7467 1.1728 1.1205 Frc consts -- 0.6445 0.4743 0.5140 IR Inten -- 168.3199 0.0577 30.3129 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 -0.19 0.01 0.08 0.00 0.00 -0.16 0.00 3 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 4 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 5 1 0.10 -0.03 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 6 1 -0.32 -0.03 -0.10 0.19 -0.12 0.27 -0.40 0.01 -0.22 7 1 0.12 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 8 1 -0.34 0.02 -0.12 -0.18 -0.12 -0.27 0.40 0.00 0.22 9 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 -0.19 0.01 -0.08 0.00 0.00 -0.16 0.00 11 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 12 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 13 1 0.12 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 14 1 -0.34 -0.02 -0.12 -0.18 0.12 -0.27 -0.40 0.00 -0.22 15 1 0.10 0.03 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 16 1 -0.32 0.03 -0.10 0.19 0.12 0.27 0.40 0.01 0.22 13 14 15 A A A Frequencies -- 940.6147 988.6697 989.9702 Red. masses -- 1.2564 1.6855 1.1774 Frc consts -- 0.6549 0.9707 0.6799 IR Inten -- 1.1078 0.0004 18.9235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 2 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.13 3 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 4 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 5 1 -0.20 0.29 -0.08 -0.06 -0.09 -0.01 0.24 -0.07 0.05 6 1 -0.19 -0.19 0.16 -0.25 0.14 -0.27 -0.19 0.07 -0.19 7 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 8 1 0.20 -0.19 -0.15 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 9 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 10 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.13 11 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 12 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 13 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 14 1 -0.20 -0.19 0.15 0.25 -0.14 0.27 -0.20 0.07 -0.18 15 1 0.20 0.29 0.08 0.06 -0.09 0.01 0.24 0.07 0.05 16 1 0.19 -0.19 -0.16 0.25 0.14 0.27 -0.19 -0.07 -0.19 16 17 18 A A A Frequencies -- 1002.0078 1036.7189 1053.2981 Red. masses -- 1.0374 1.6528 1.2827 Frc consts -- 0.6137 1.0466 0.8384 IR Inten -- 0.0008 0.2466 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 3 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 4 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 5 1 -0.24 -0.23 -0.03 -0.07 0.04 0.02 0.18 -0.02 0.02 6 1 0.27 0.16 -0.07 -0.33 -0.30 0.12 0.38 0.25 -0.05 7 1 0.23 -0.24 0.03 -0.08 -0.03 0.01 0.19 0.01 0.02 8 1 -0.26 0.16 0.08 -0.33 0.30 0.12 0.37 -0.24 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 11 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.01 12 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 13 1 0.23 0.24 0.03 -0.08 0.03 0.01 -0.19 0.01 -0.02 14 1 -0.26 -0.16 0.08 -0.33 -0.30 0.12 -0.37 -0.24 0.05 15 1 -0.24 0.23 -0.03 -0.07 -0.04 0.02 -0.18 -0.02 -0.02 16 1 0.27 -0.16 -0.07 -0.33 0.30 0.12 -0.38 0.25 0.05 19 20 21 A A A Frequencies -- 1055.9924 1126.9681 1127.6054 Red. masses -- 1.0490 1.2300 1.2086 Frc consts -- 0.6892 0.9204 0.9054 IR Inten -- 1.4553 0.0011 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 2 1 -0.01 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 3 6 -0.01 -0.01 -0.03 -0.07 0.02 -0.02 0.03 -0.03 -0.04 4 6 0.01 -0.01 0.02 0.06 0.01 0.02 0.03 0.03 -0.05 5 1 0.40 0.12 0.09 -0.32 -0.06 -0.04 -0.44 0.02 -0.12 6 1 -0.19 -0.09 0.02 -0.34 -0.09 -0.08 0.08 0.04 -0.01 7 1 -0.41 0.12 -0.09 0.34 -0.06 0.05 -0.43 -0.02 -0.12 8 1 0.20 -0.09 -0.02 0.35 -0.08 0.09 0.07 -0.04 -0.01 9 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 10 1 0.01 0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 11 6 -0.01 -0.01 -0.02 0.06 -0.01 0.02 -0.03 0.03 0.05 12 6 0.01 -0.01 0.03 -0.07 -0.02 -0.02 -0.03 -0.03 0.04 13 1 0.41 0.12 0.09 0.34 0.06 0.05 0.43 -0.02 0.12 14 1 -0.20 -0.09 0.02 0.35 0.08 0.09 -0.07 -0.04 0.01 15 1 -0.40 0.12 -0.09 -0.32 0.06 -0.04 0.44 0.02 0.12 16 1 0.19 -0.09 -0.02 -0.34 0.09 -0.08 -0.08 0.04 0.01 22 23 24 A A A Frequencies -- 1160.7149 1259.9026 1271.7197 Red. masses -- 1.3810 1.4102 1.8652 Frc consts -- 1.0962 1.3189 1.7773 IR Inten -- 0.5122 1.4974 0.0019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.02 0.16 3 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 4 6 0.07 0.06 0.03 0.00 -0.04 0.06 0.03 0.01 -0.07 5 1 -0.42 -0.12 -0.06 -0.18 -0.22 0.02 0.20 0.38 -0.02 6 1 -0.19 0.06 -0.15 -0.09 -0.07 0.03 -0.13 -0.09 0.03 7 1 -0.40 0.11 -0.06 0.17 -0.21 -0.02 0.20 -0.40 -0.03 8 1 -0.17 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 9 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.02 -0.16 11 6 0.07 -0.06 0.03 0.00 -0.04 -0.06 -0.03 0.01 0.07 12 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 13 1 -0.40 -0.11 -0.06 -0.17 -0.21 0.02 -0.20 -0.40 0.03 14 1 -0.17 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 15 1 -0.42 0.12 -0.06 0.18 -0.22 -0.02 -0.20 0.38 0.02 16 1 -0.19 -0.06 -0.15 0.09 -0.07 -0.03 0.13 -0.09 -0.03 25 26 27 A A A Frequencies -- 1297.0000 1301.6680 1439.4378 Red. masses -- 1.2894 2.0181 1.4089 Frc consts -- 1.2780 2.0146 1.7199 IR Inten -- 0.0010 1.7058 0.5836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 -0.05 0.02 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 4 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 5 1 0.09 0.21 -0.04 0.09 0.37 -0.05 0.03 -0.17 -0.02 6 1 -0.06 0.01 -0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 7 1 -0.08 0.19 0.03 0.09 -0.39 -0.05 -0.03 -0.17 0.02 8 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 -0.05 -0.02 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 12 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 13 1 -0.08 -0.19 0.03 0.09 0.39 -0.05 0.03 -0.17 -0.02 14 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 15 1 0.09 -0.21 -0.04 0.09 -0.37 -0.05 -0.03 -0.17 0.02 16 1 -0.06 -0.01 -0.05 -0.22 0.07 -0.04 0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.4782 1549.5211 1550.4933 Red. masses -- 1.2275 1.2600 1.2374 Frc consts -- 1.5681 1.7824 1.7526 IR Inten -- 0.0001 7.3265 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.01 0.03 3 6 -0.01 0.00 -0.02 -0.01 0.06 0.03 0.01 -0.05 -0.03 4 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 5 1 -0.10 0.26 0.01 -0.09 0.32 0.05 0.09 -0.33 -0.05 6 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.34 7 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.08 0.31 -0.05 8 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.14 0.32 9 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.01 -0.03 11 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 12 6 -0.01 0.00 -0.02 -0.01 -0.06 0.03 -0.01 -0.05 0.03 13 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.08 0.31 0.05 14 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.14 -0.32 15 1 -0.10 -0.26 0.01 -0.09 -0.32 0.05 -0.09 -0.33 0.05 16 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.34 31 32 33 A A A Frequencies -- 1556.0670 1609.5118 3127.8044 Red. masses -- 1.6148 2.9375 1.0583 Frc consts -- 2.3037 4.4835 6.1004 IR Inten -- 0.0019 0.0002 1.2263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 0.22 0.00 0.00 0.33 0.00 0.02 0.00 -0.04 3 6 0.01 0.08 0.03 -0.03 0.13 0.03 0.00 -0.02 -0.01 4 6 -0.01 0.08 -0.03 0.03 0.13 -0.03 0.01 -0.03 0.02 5 1 0.11 -0.32 -0.04 0.04 -0.31 -0.07 0.06 0.02 -0.40 6 1 0.01 -0.06 0.27 -0.03 -0.01 0.21 -0.14 0.36 0.19 7 1 -0.11 -0.35 0.04 -0.04 -0.31 0.07 -0.04 0.01 0.27 8 1 -0.01 -0.07 -0.30 0.03 -0.01 -0.22 0.09 0.23 -0.12 9 6 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 0.22 0.00 0.00 -0.33 0.00 0.02 0.00 -0.04 11 6 0.01 0.08 0.03 0.03 -0.13 -0.03 0.01 0.03 0.02 12 6 -0.01 0.08 -0.03 -0.03 -0.13 0.03 0.00 0.02 -0.01 13 1 0.11 -0.35 -0.04 -0.04 0.31 0.07 -0.04 -0.01 0.27 14 1 0.01 -0.07 0.30 0.03 0.01 -0.22 0.09 -0.23 -0.12 15 1 -0.11 -0.32 0.04 0.04 0.31 -0.07 0.06 -0.02 -0.40 16 1 -0.01 -0.06 -0.27 -0.03 0.01 0.21 -0.14 -0.36 0.19 34 35 36 A A A Frequencies -- 3128.9810 3131.9713 3132.7127 Red. masses -- 1.0585 1.0576 1.0598 Frc consts -- 6.1060 6.1121 6.1281 IR Inten -- 24.0714 47.0959 5.5442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 2 1 -0.08 0.00 0.19 -0.03 0.00 0.08 -0.10 0.00 0.26 3 6 -0.01 -0.03 -0.02 0.00 0.02 0.01 -0.01 -0.03 -0.02 4 6 0.00 0.02 -0.01 -0.01 0.04 -0.02 0.00 0.02 -0.01 5 1 -0.03 -0.01 0.21 -0.06 -0.02 0.43 -0.03 -0.01 0.15 6 1 0.09 -0.24 -0.12 0.14 -0.37 -0.19 0.07 -0.18 -0.09 7 1 -0.06 0.02 0.36 0.03 -0.01 -0.24 -0.06 0.02 0.38 8 1 0.14 0.37 -0.19 -0.07 -0.18 0.09 0.14 0.37 -0.19 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 10 1 -0.08 0.00 0.19 0.03 0.00 -0.08 0.10 0.00 -0.26 11 6 0.00 -0.02 -0.01 0.01 0.04 0.02 0.00 0.02 0.01 12 6 -0.01 0.03 -0.02 0.00 0.02 -0.01 0.01 -0.03 0.02 13 1 -0.06 -0.02 0.36 -0.03 -0.01 0.24 0.06 0.02 -0.38 14 1 0.14 -0.37 -0.19 0.07 -0.18 -0.09 -0.14 0.37 0.19 15 1 -0.03 0.01 0.21 0.06 -0.02 -0.43 0.03 -0.01 -0.15 16 1 0.09 0.24 -0.12 -0.14 -0.37 0.19 -0.07 -0.18 0.09 37 38 39 A A A Frequencies -- 3143.8120 3145.0775 3196.3730 Red. masses -- 1.0886 1.0862 1.1149 Frc consts -- 6.3390 6.3300 6.7109 IR Inten -- 21.7616 0.0057 11.0844 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.01 0.00 -0.02 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 4 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.02 0.03 0.05 5 1 0.03 0.01 -0.18 0.03 0.01 -0.22 0.05 0.03 -0.37 6 1 -0.01 0.03 0.02 -0.02 0.07 0.03 0.13 -0.33 -0.16 7 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.04 0.02 0.31 8 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.10 -0.27 0.13 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.23 0.00 -0.57 -0.01 0.00 0.02 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.02 0.03 -0.05 12 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 13 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.04 0.02 -0.31 14 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.10 -0.27 -0.13 15 1 0.03 -0.01 -0.18 -0.03 0.01 0.22 -0.05 0.03 0.37 16 1 -0.01 -0.03 0.02 0.02 0.07 -0.03 -0.13 -0.33 0.16 40 41 42 A A A Frequencies -- 3199.7694 3200.4769 3202.8059 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7223 6.7225 6.7213 IR Inten -- 0.1085 1.2126 60.8375 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 -0.06 0.00 0.15 -0.01 0.00 0.02 0.06 0.00 -0.16 3 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 -0.01 -0.03 0.05 4 6 0.01 -0.02 -0.04 0.01 -0.03 -0.05 -0.01 0.02 0.03 5 1 -0.04 -0.02 0.30 -0.05 -0.03 0.40 0.04 0.02 -0.29 6 1 -0.10 0.26 0.13 -0.13 0.33 0.16 0.09 -0.24 -0.11 7 1 -0.05 0.03 0.37 0.04 -0.02 -0.30 0.05 -0.03 -0.39 8 1 -0.12 -0.32 0.15 0.10 0.25 -0.12 0.12 0.32 -0.15 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.06 0.00 -0.15 -0.01 0.00 0.02 0.06 0.00 -0.16 11 6 -0.01 -0.02 0.04 0.01 0.03 -0.05 -0.01 -0.02 0.03 12 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.03 0.05 13 1 0.05 0.03 -0.37 0.04 0.02 -0.30 0.05 0.03 -0.39 14 1 0.12 -0.32 -0.15 0.10 -0.25 -0.12 0.12 -0.32 -0.15 15 1 0.04 -0.02 -0.30 -0.05 0.03 0.40 0.04 -0.02 -0.29 16 1 0.10 0.26 -0.13 -0.13 -0.33 0.16 0.09 0.24 -0.11 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74046 443.33099 733.78306 X 0.99990 0.00000 -0.01406 Y 0.00000 1.00000 0.00000 Z 0.01406 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19537 0.11804 Rotational constants (GHZ): 4.51478 4.07087 2.45950 1 imaginary frequencies ignored. Zero-point vibrational energy 372958.4 (Joules/Mol) 89.13919 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.14 385.47 540.56 557.77 632.48 (Kelvin) 700.65 745.90 1122.74 1138.64 1192.07 1269.52 1353.33 1422.47 1424.34 1441.66 1491.61 1515.46 1519.34 1621.45 1622.37 1670.01 1812.72 1829.72 1866.09 1872.81 2071.03 2118.57 2229.41 2230.81 2238.83 2315.73 4500.21 4501.90 4506.20 4507.27 4523.24 4525.06 4598.86 4603.75 4604.77 4608.12 Zero-point correction= 0.142052 (Hartree/Particle) Thermal correction to Energy= 0.147973 Thermal correction to Enthalpy= 0.148917 Thermal correction to Gibbs Free Energy= 0.113168 Sum of electronic and zero-point Energies= -234.414932 Sum of electronic and thermal Energies= -234.409012 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.279 75.240 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.077 17.318 9.744 Vibration 1 0.635 1.847 2.183 Vibration 2 0.673 1.732 1.610 Vibration 3 0.747 1.522 1.056 Vibration 4 0.756 1.497 1.009 Vibration 5 0.800 1.384 0.828 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883999D-52 -52.053548 -119.857724 Total V=0 0.193131D+14 13.285853 30.591806 Vib (Bot) 0.234299D-64 -64.630229 -148.816601 Vib (Bot) 1 0.102613D+01 0.011201 0.025792 Vib (Bot) 2 0.722123D+00 -0.141389 -0.325560 Vib (Bot) 3 0.482681D+00 -0.316340 -0.728400 Vib (Bot) 4 0.463876D+00 -0.333598 -0.768137 Vib (Bot) 5 0.393377D+00 -0.405191 -0.932987 Vib (Bot) 6 0.341378D+00 -0.466764 -1.074765 Vib (Bot) 7 0.311800D+00 -0.506123 -1.165392 Vib (V=0) 0.511884D+01 0.709172 1.632929 Vib (V=0) 1 0.164146D+01 0.215231 0.495588 Vib (V=0) 2 0.137833D+01 0.139353 0.320872 Vib (V=0) 3 0.119497D+01 0.077356 0.178120 Vib (V=0) 4 0.118204D+01 0.072633 0.167244 Vib (V=0) 5 0.113620D+01 0.055453 0.127686 Vib (V=0) 6 0.110542D+01 0.043529 0.100230 Vib (V=0) 7 0.108925D+01 0.037129 0.085492 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129087D+06 5.110883 11.768244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037176 -0.000224018 0.000001307 2 1 0.000026565 0.000002192 0.000008410 3 6 0.000319383 0.000109583 0.000010639 4 6 -0.000327856 0.000108527 -0.000019462 5 1 0.000054556 0.000014370 0.000001797 6 1 0.000007683 -0.000015487 -0.000005437 7 1 -0.000035969 -0.000012370 -0.000024177 8 1 -0.000040097 0.000017198 -0.000025909 9 6 -0.000037160 -0.000224047 -0.000001301 10 1 -0.000026573 0.000002190 -0.000008416 11 6 0.000327880 0.000108548 0.000019463 12 6 -0.000319419 0.000109610 -0.000010648 13 1 0.000035976 -0.000012376 0.000024182 14 1 0.000040107 0.000017199 0.000025915 15 1 -0.000054564 0.000014368 -0.000001801 16 1 -0.000007689 -0.000015490 0.000005438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327880 RMS 0.000110732 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191446 RMS 0.000042798 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 --- -0.03988 0.00456 0.00760 0.00943 0.01135 Eigenvalues --- 0.01542 0.02429 0.02542 0.03861 0.04035 Eigenvalues --- 0.04296 0.04567 0.05225 0.05362 0.05468 Eigenvalues --- 0.05727 0.05790 0.05831 0.06045 0.07179 Eigenvalues --- 0.07374 0.07577 0.08834 0.10559 0.11482 Eigenvalues --- 0.13862 0.15140 0.15275 0.34239 0.34811 Eigenvalues --- 0.34957 0.35056 0.35138 0.35232 0.35276 Eigenvalues --- 0.35528 0.35583 0.35685 0.35881 0.41738 Eigenvalues --- 0.45070 0.47079 Eigenvalue 1 is -3.99D-02 should be greater than 0.000000 Eigenvector: R6 R9 R3 R11 R12 1 0.56521 -0.56337 0.11353 0.11353 -0.11326 R2 D36 D11 D5 D42 1 -0.11326 -0.10925 -0.10925 -0.10835 -0.10835 Angle between quadratic step and forces= 36.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00097391 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R2 2.65910 -0.00012 0.00000 -0.00120 -0.00120 2.65790 R3 2.66045 0.00013 0.00000 0.00131 0.00131 2.66176 R4 2.05710 -0.00002 0.00000 -0.00009 -0.00009 2.05700 R5 2.05956 -0.00002 0.00000 -0.00005 -0.00005 2.05951 R6 3.72340 0.00019 0.00000 0.00444 0.00444 3.72784 R7 2.05720 0.00000 0.00000 0.00004 0.00004 2.05724 R8 2.05961 -0.00001 0.00000 0.00000 0.00000 2.05961 R9 3.71394 -0.00016 0.00000 -0.00532 -0.00532 3.70861 R10 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R11 2.66045 0.00013 0.00000 0.00131 0.00131 2.66176 R12 2.65910 -0.00012 0.00000 -0.00120 -0.00120 2.65790 R13 2.05720 0.00000 0.00000 0.00004 0.00004 2.05724 R14 2.05961 -0.00001 0.00000 0.00000 0.00000 2.05961 R15 2.05710 -0.00002 0.00000 -0.00009 -0.00009 2.05700 R16 2.05956 -0.00002 0.00000 -0.00005 -0.00005 2.05951 A1 2.05325 0.00002 0.00000 0.00016 0.00016 2.05341 A2 2.05311 0.00000 0.00000 -0.00024 -0.00024 2.05287 A3 2.09341 -0.00002 0.00000 0.00015 0.00015 2.09356 A4 2.05911 0.00003 0.00000 0.00078 0.00078 2.05989 A5 2.06457 -0.00001 0.00000 0.00010 0.00010 2.06467 A6 1.80767 0.00000 0.00000 -0.00051 -0.00051 1.80716 A7 1.96383 0.00001 0.00000 0.00004 0.00004 1.96387 A8 1.70514 -0.00005 0.00000 -0.00091 -0.00091 1.70423 A9 1.78698 0.00000 0.00000 -0.00001 -0.00001 1.78698 A10 2.05824 -0.00002 0.00000 -0.00038 -0.00039 2.05785 A11 2.06377 -0.00001 0.00000 -0.00064 -0.00064 2.06313 A12 1.80913 0.00003 0.00000 0.00120 0.00120 1.81033 A13 1.96311 0.00000 0.00000 -0.00014 -0.00014 1.96297 A14 1.70709 0.00003 0.00000 0.00080 0.00080 1.70789 A15 1.78729 -0.00001 0.00000 -0.00021 -0.00021 1.78708 A16 2.05311 0.00000 0.00000 -0.00024 -0.00024 2.05287 A17 2.05325 0.00002 0.00000 0.00016 0.00016 2.05341 A18 2.09341 -0.00002 0.00000 0.00015 0.00015 2.09356 A19 1.80913 0.00003 0.00000 0.00120 0.00120 1.81033 A20 1.70709 0.00003 0.00000 0.00080 0.00080 1.70789 A21 1.78729 -0.00001 0.00000 -0.00021 -0.00021 1.78708 A22 2.05824 -0.00002 0.00000 -0.00038 -0.00039 2.05785 A23 2.06377 -0.00001 0.00000 -0.00064 -0.00064 2.06313 A24 1.96311 0.00000 0.00000 -0.00014 -0.00014 1.96297 A25 1.80767 0.00000 0.00000 -0.00051 -0.00051 1.80716 A26 1.70514 -0.00005 0.00000 -0.00091 -0.00091 1.70423 A27 1.78698 0.00000 0.00000 -0.00001 -0.00001 1.78698 A28 2.05911 0.00003 0.00000 0.00078 0.00078 2.05989 A29 2.06457 -0.00001 0.00000 0.00010 0.00010 2.06467 A30 1.96383 0.00001 0.00000 0.00004 0.00004 1.96387 D1 2.85752 0.00002 0.00000 -0.00017 -0.00017 2.85735 D2 0.39455 -0.00004 0.00000 -0.00157 -0.00157 0.39297 D3 -1.56662 -0.00003 0.00000 -0.00127 -0.00127 -1.56789 D4 -0.72126 0.00000 0.00000 -0.00006 -0.00006 -0.72132 D5 3.09895 -0.00005 0.00000 -0.00147 -0.00147 3.09748 D6 1.13778 -0.00004 0.00000 -0.00116 -0.00116 1.13662 D7 -2.85596 0.00003 0.00000 0.00214 0.00214 -2.85383 D8 -0.39688 -0.00002 0.00000 0.00034 0.00034 -0.39655 D9 1.56528 -0.00001 0.00000 0.00059 0.00059 1.56587 D10 0.72279 0.00004 0.00000 0.00193 0.00193 0.72472 D11 -3.10132 -0.00001 0.00000 0.00013 0.00013 -3.10118 D12 -1.13916 -0.00001 0.00000 0.00038 0.00038 -1.13877 D13 -0.94287 -0.00002 0.00000 0.00012 0.00012 -0.94275 D14 1.17435 0.00000 0.00000 0.00046 0.00046 1.17481 D15 -3.09867 -0.00001 0.00000 0.00022 0.00022 -3.09845 D16 1.17435 0.00000 0.00000 0.00046 0.00046 1.17481 D17 -2.99162 0.00001 0.00000 0.00081 0.00081 -2.99081 D18 -0.98145 0.00000 0.00000 0.00057 0.00057 -0.98089 D19 -3.09867 -0.00001 0.00000 0.00022 0.00022 -3.09845 D20 -0.98145 0.00000 0.00000 0.00057 0.00057 -0.98089 D21 1.02871 0.00000 0.00000 0.00033 0.00033 1.02904 D22 0.94385 -0.00001 0.00000 -0.00088 -0.00088 0.94298 D23 -1.17359 -0.00001 0.00000 -0.00113 -0.00113 -1.17471 D24 3.09952 -0.00001 0.00000 -0.00117 -0.00117 3.09834 D25 -1.17359 -0.00001 0.00000 -0.00113 -0.00113 -1.17471 D26 2.99215 -0.00001 0.00000 -0.00137 -0.00137 2.99078 D27 0.98207 -0.00001 0.00000 -0.00142 -0.00142 0.98065 D28 3.09952 -0.00001 0.00000 -0.00117 -0.00117 3.09834 D29 0.98207 -0.00001 0.00000 -0.00142 -0.00142 0.98065 D30 -1.02801 -0.00001 0.00000 -0.00147 -0.00147 -1.02947 D31 1.56528 -0.00001 0.00000 0.00059 0.00059 1.56587 D32 -2.85596 0.00003 0.00000 0.00214 0.00214 -2.85383 D33 -0.39688 -0.00002 0.00000 0.00034 0.00034 -0.39655 D34 -1.13916 -0.00001 0.00000 0.00038 0.00038 -1.13877 D35 0.72279 0.00004 0.00000 0.00193 0.00193 0.72472 D36 -3.10132 -0.00001 0.00000 0.00013 0.00013 -3.10118 D37 -1.56662 -0.00003 0.00000 -0.00127 -0.00127 -1.56789 D38 2.85752 0.00002 0.00000 -0.00017 -0.00017 2.85735 D39 0.39455 -0.00004 0.00000 -0.00157 -0.00157 0.39297 D40 1.13778 -0.00004 0.00000 -0.00116 -0.00116 1.13662 D41 -0.72126 0.00000 0.00000 -0.00006 -0.00006 -0.72132 D42 3.09895 -0.00005 0.00000 -0.00147 -0.00147 3.09748 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002723 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-4.595087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP63|Freq|RB3LYP|6-31G(d)|C6H10|AM1410|04- Dec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||opt freq||0,1|C,1.4291428769,0.0000380307,-0.2714174718|H, 1.8123089273,0.0003164581,-1.2924089541|C,0.9536797318,-1.2186005473,0 .247119711|C,0.9511090608,1.2185520217,0.2469948079|H,0.8239428074,1.2 990624187,1.3251611661|H,1.3092510433,2.1454661428,-0.2007169798|H,0.8 249883919,-1.2994189363,1.3250293986|H,1.3113621791,-2.1453650757,-0.2 012007904|C,-1.429143026,0.0000190936,0.2714175162|H,-1.8123088368,0.0 002922572,1.292409099|C,-0.9511253684,1.2185394932,-0.2469945632|C,-0. 9536637079,-1.218613095,-0.2471199595|H,-0.8249714291,-1.2994293987,-1 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EDISON Job cpu time: 0 days 0 hours 3 minutes 44.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 13:17:19 2013.