Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c \TSBondmodify_TCset.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.34632 0.53743 0.02283 H -5.9545 0.53745 -0.97914 C -6.78137 1.74365 0.55749 H -6.37028 2.6632 0.12533 H -6.84885 1.81525 1.64101 C -6.78222 -0.66865 0.55717 H -6.93632 -0.74053 1.61787 H -6.45885 -1.58836 0.10183 C -9.34501 0.53853 0.53258 H -9.73677 0.53881 1.53456 C -8.91004 -0.66789 -0.00175 H -9.23404 -1.5873 0.45374 H -8.75608 -0.73997 -1.06246 C -8.90902 1.74442 -0.00205 H -8.84156 1.81594 -1.0856 H -9.31938 2.66431 0.43008 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 F B 3 14 F 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) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.096 estimate D2E/DX2 ! ! R5 R(3,5) 1.088 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 Frozen ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.076 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 Frozen ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3893 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0742 estimate D2E/DX2 ! ! R15 R(14,15) 1.088 estimate D2E/DX2 ! ! R16 R(14,16) 1.096 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1933 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1955 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.495 estimate D2E/DX2 ! ! A4 A(1,3,4) 117.3374 estimate D2E/DX2 ! ! A5 A(1,3,5) 117.3762 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8456 estimate D2E/DX2 ! ! A7 A(4,3,5) 111.1443 estimate D2E/DX2 ! ! A8 A(4,3,14) 105.1979 estimate D2E/DX2 ! ! A9 A(5,3,14) 101.1449 estimate D2E/DX2 ! ! A10 A(1,6,7) 118.8727 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.0109 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8557 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8134 estimate D2E/DX2 ! ! A14 A(7,6,11) 96.438 estimate D2E/DX2 ! ! A15 A(8,6,11) 100.5707 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.192 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1942 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.4962 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8531 estimate D2E/DX2 ! ! A20 A(6,11,12) 100.5677 estimate D2E/DX2 ! ! A21 A(6,11,13) 96.4429 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.0061 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.875 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8165 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8482 estimate D2E/DX2 ! ! A26 A(3,14,15) 101.1486 estimate D2E/DX2 ! ! A27 A(3,14,16) 105.195 estimate D2E/DX2 ! ! A28 A(9,14,15) 117.372 estimate D2E/DX2 ! ! A29 A(9,14,16) 117.3401 estimate D2E/DX2 ! ! A30 A(15,14,16) 111.1433 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -22.9826 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -159.4497 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 91.22 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 177.3266 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 40.8595 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -68.4709 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 164.4908 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 18.0813 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -91.2334 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -35.8188 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 177.7717 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 68.457 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.0 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -66.3426 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 177.905 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.902 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.5594 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -59.193 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.3449 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 172.3125 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.5601 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9624 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.8622 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.3872 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 66.3839 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -56.5159 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -172.2665 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -177.8694 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 59.2308 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -56.5198 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -91.232 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 18.0753 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 164.487 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 68.454 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 177.7614 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -35.8269 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 91.215 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -159.4503 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -22.987 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -68.4706 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 40.8641 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 177.3274 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -6.346322 0.537428 0.022827 2 1 0 -5.954505 0.537447 -0.979138 3 6 0 -6.781369 1.743647 0.557487 4 1 0 -6.370279 2.663196 0.125331 5 1 0 -6.848846 1.815248 1.641014 6 6 0 -6.782220 -0.668646 0.557169 7 1 0 -6.936325 -0.740531 1.617875 8 1 0 -6.458855 -1.588360 0.101827 9 6 0 -9.345008 0.538533 0.532577 10 1 0 -9.736774 0.538807 1.534562 11 6 0 -8.910037 -0.667886 -0.001753 12 1 0 -9.234042 -1.587295 0.453745 13 1 0 -8.756076 -0.739973 -1.062461 14 6 0 -8.909024 1.744424 -0.002054 15 1 0 -8.841564 1.815939 -1.085597 16 1 0 -9.319380 2.664305 0.430080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389277 2.121282 0.000000 4 H 2.128372 2.431363 1.096049 0.000000 5 H 2.122235 3.049232 1.087985 1.801482 0.000000 6 C 1.389296 2.121323 2.412293 3.384871 2.710883 7 H 2.127313 3.056415 2.705471 3.759448 2.557380 8 H 2.130230 2.437603 3.378448 4.252544 3.755761 9 C 3.041705 3.712250 2.832872 3.678187 3.014873 10 H 3.712211 4.541394 3.337774 4.222825 3.159235 11 C 2.833024 3.338155 3.264884 4.190779 3.621208 12 H 3.610965 4.162096 4.137818 5.135724 4.321581 13 H 2.935391 3.080186 3.562592 4.322549 4.180366 14 C 2.832825 3.337764 2.200000 2.702886 2.636100 15 H 3.014868 3.159270 2.636163 2.879486 3.377179 16 H 3.678116 4.222773 2.702840 2.964805 2.879375 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.076000 1.801442 0.000000 9 C 2.832979 2.935240 3.610970 0.000000 10 H 3.338058 3.079962 4.162010 1.075851 0.000000 11 C 2.200000 2.554214 2.620362 1.389300 2.121289 12 H 2.620314 2.711404 2.797411 2.130181 2.437461 13 H 2.554290 3.239706 2.711559 2.127338 3.056400 14 C 3.264802 3.562402 4.137822 1.389276 2.121290 15 H 3.621152 4.180220 4.321636 2.122195 3.049214 16 H 4.190692 4.322351 5.135710 2.128397 2.431428 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412310 3.378423 2.705565 0.000000 15 H 2.710866 3.755744 2.557446 1.087994 0.000000 16 H 3.384899 4.252523 3.759535 1.096045 1.801475 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 1.489923 0.000069 0.305158 2 1 0 1.847826 -0.000061 1.319732 3 6 0 1.072771 -1.206028 -0.243844 4 1 0 1.468845 -2.125692 0.201879 5 1 0 1.041748 -1.277607 -1.329029 6 6 0 1.072569 1.206265 -0.243523 7 1 0 0.954239 1.278196 -1.308810 8 1 0 1.380691 2.125888 0.222447 9 6 0 -1.489927 -0.000213 -0.305139 10 1 0 -1.847778 -0.000377 -1.319731 11 6 0 -1.072839 1.206084 0.243532 12 1 0 -1.381093 2.125584 -0.222591 13 1 0 -0.954614 1.278125 1.308818 14 6 0 -1.072496 -1.206226 0.243835 15 1 0 -1.041530 -1.277764 1.329033 16 1 0 -1.468340 -2.125994 -0.201865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5770411 3.5244174 2.2740240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6957053799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724299. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.606711299 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17629 -11.17562 -11.17305 -11.17239 -11.15600 Alpha occ. eigenvalues -- -11.15596 -1.08593 -1.04124 -0.93490 -0.88092 Alpha occ. eigenvalues -- -0.75458 -0.74512 -0.64855 -0.63178 -0.59469 Alpha occ. eigenvalues -- -0.57241 -0.52079 -0.50660 -0.50095 -0.50015 Alpha occ. eigenvalues -- -0.47314 -0.31420 -0.30024 Alpha virt. eigenvalues -- 0.15270 0.16222 0.28091 0.28840 0.31067 Alpha virt. eigenvalues -- 0.31860 0.32717 0.33145 0.37276 0.38388 Alpha virt. eigenvalues -- 0.38430 0.38580 0.41274 0.52384 0.53947 Alpha virt. eigenvalues -- 0.56735 0.57340 0.86920 0.87790 0.88092 Alpha virt. eigenvalues -- 0.93497 0.99325 1.00359 1.05392 1.06947 Alpha virt. eigenvalues -- 1.07837 1.10256 1.11702 1.14006 1.18863 Alpha virt. eigenvalues -- 1.25703 1.28589 1.29281 1.30540 1.32541 Alpha virt. eigenvalues -- 1.33586 1.37897 1.39066 1.39371 1.42383 Alpha virt. eigenvalues -- 1.42446 1.47710 1.57264 1.58825 1.63337 Alpha virt. eigenvalues -- 1.73073 1.87481 1.94170 2.19890 2.24600 Alpha virt. eigenvalues -- 2.62194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276067 0.405048 0.423783 -0.047529 -0.054320 0.443665 2 H 0.405048 0.468245 -0.041933 -0.003165 0.002538 -0.042330 3 C 0.423783 -0.041933 5.282356 0.385644 0.391997 -0.110144 4 H -0.047529 -0.003165 0.385644 0.493182 -0.028718 0.003627 5 H -0.054320 0.002538 0.391997 -0.028718 0.491298 -0.000938 6 C 0.443665 -0.042330 -0.110144 0.003627 -0.000938 5.299360 7 H -0.051317 0.002336 -0.000133 -0.000042 0.002018 0.394158 8 H -0.045972 -0.002363 0.003319 -0.000064 -0.000022 0.387037 9 C -0.031125 -0.000064 -0.033254 0.000348 -0.002749 -0.032045 10 H -0.000064 0.000002 0.000199 -0.000006 0.000126 0.000042 11 C -0.032039 0.000042 -0.016245 0.000122 0.000231 0.096511 12 H 0.000431 -0.000006 0.000119 0.000000 -0.000005 -0.006317 13 H -0.003363 0.000193 0.000281 -0.000006 -0.000001 -0.011047 14 C -0.033258 0.000199 0.125008 -0.005749 -0.009596 -0.016248 15 H -0.002749 0.000126 -0.009595 -0.000047 0.000238 0.000232 16 H 0.000348 -0.000006 -0.005751 0.000059 -0.000047 0.000122 7 8 9 10 11 12 1 C -0.051317 -0.045972 -0.031125 -0.000064 -0.032039 0.000431 2 H 0.002336 -0.002363 -0.000064 0.000002 0.000042 -0.000006 3 C -0.000133 0.003319 -0.033254 0.000199 -0.016245 0.000119 4 H -0.000042 -0.000064 0.000348 -0.000006 0.000122 0.000000 5 H 0.002018 -0.000022 -0.002749 0.000126 0.000231 -0.000005 6 C 0.394158 0.387037 -0.032045 0.000042 0.096511 -0.006317 7 H 0.476134 -0.025796 -0.003364 0.000193 -0.011050 -0.000161 8 H -0.025796 0.478627 0.000431 -0.000006 -0.006316 0.000010 9 C -0.003364 0.000431 5.276076 0.405049 0.443665 -0.045981 10 H 0.000193 -0.000006 0.405049 0.468259 -0.042338 -0.002364 11 C -0.011050 -0.006316 0.443665 -0.042338 5.299362 0.387038 12 H -0.000161 0.000010 -0.045981 -0.002364 0.387038 0.478632 13 H 0.000394 -0.000161 -0.051311 0.002336 0.394155 -0.025792 14 C 0.000281 0.000119 0.423781 -0.041933 -0.110141 0.003320 15 H -0.000001 -0.000005 -0.054328 0.002539 -0.000938 -0.000022 16 H -0.000006 0.000000 -0.047524 -0.003165 0.003627 -0.000064 13 14 15 16 1 C -0.003363 -0.033258 -0.002749 0.000348 2 H 0.000193 0.000199 0.000126 -0.000006 3 C 0.000281 0.125008 -0.009595 -0.005751 4 H -0.000006 -0.005749 -0.000047 0.000059 5 H -0.000001 -0.009596 0.000238 -0.000047 6 C -0.011047 -0.016248 0.000232 0.000122 7 H 0.000394 0.000281 -0.000001 -0.000006 8 H -0.000161 0.000119 -0.000005 0.000000 9 C -0.051311 0.423781 -0.054328 -0.047524 10 H 0.002336 -0.041933 0.002539 -0.003165 11 C 0.394155 -0.110141 -0.000938 0.003627 12 H -0.025792 0.003320 -0.000022 -0.000064 13 H 0.476121 -0.000132 0.002018 -0.000042 14 C -0.000132 5.282365 0.391996 0.385643 15 H 0.002018 0.391996 0.491315 -0.028719 16 H -0.000042 0.385643 -0.028719 0.493180 Mulliken charges: 1 1 C -0.247605 2 H 0.211139 3 C -0.395653 4 H 0.202343 5 H 0.207950 6 C -0.405686 7 H 0.216356 8 H 0.211162 9 C -0.247604 10 H 0.211132 11 C -0.405687 12 H 0.211163 13 H 0.216358 14 C -0.395655 15 H 0.207941 16 H 0.202346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036466 3 C 0.014640 6 C 0.021832 9 C -0.036472 11 C 0.021834 14 C 0.014632 Electronic spatial extent (au): = 607.1324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1516 Z= 0.0000 Tot= 0.1516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8484 YY= -36.2671 ZZ= -36.7598 XY= -0.0008 XZ= 1.3747 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2233 YY= 2.3580 ZZ= 1.8653 XY= -0.0008 XZ= 1.3747 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= 1.4129 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.0125 XXZ= 0.0006 XZZ= -0.0002 YZZ= 0.2490 YYZ= -0.0004 XYZ= 0.3347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.4060 YYYY= -313.1591 ZZZZ= -87.2812 XXXY= -0.0077 XXXZ= 12.4652 YYYX= 0.0005 YYYZ= 0.0006 ZZZX= 1.1344 ZZZY= 0.0006 XXYY= -116.6233 XXZZ= -80.0885 YYZZ= -69.2658 XXYZ= 0.0003 YYXZ= 2.7217 ZZXY= -0.0009 N-N= 2.256957053799D+02 E-N=-9.894971707709D+02 KE= 2.309233422729D+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 -0.020121915 -0.009470847 -0.003151118 2 1 0.000059777 -0.000308292 0.000030464 3 6 0.007502688 0.017244400 0.004036325 4 1 -0.012161703 -0.009524176 0.001273907 5 1 -0.011560993 -0.001596540 -0.009273516 6 6 0.003206502 0.002968027 -0.003034989 7 1 -0.005836327 0.000787376 -0.001050321 8 1 -0.002589442 -0.000088716 -0.000946606 9 6 0.020120534 -0.009486690 0.003159956 10 1 -0.000060576 -0.000304001 -0.000029239 11 6 -0.003206310 0.002978560 0.003046784 12 1 0.002587602 -0.000096514 0.000938081 13 1 0.005840781 0.000782339 0.001047729 14 6 -0.007496461 0.017250677 -0.004054239 15 1 0.011565777 -0.001601086 0.009277018 16 1 0.012150065 -0.009534518 -0.001270237 ------------------------------------------------------------------- Cartesian Forces: Max 0.020121915 RMS 0.007662446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026424581 RMS 0.005140329 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 --- 0.00757 0.01595 0.02297 0.02345 0.03495 Eigenvalues --- 0.04398 0.04504 0.05929 0.05949 0.06355 Eigenvalues --- 0.06983 0.07069 0.07081 0.07451 0.07772 Eigenvalues --- 0.07912 0.07987 0.08025 0.08672 0.09311 Eigenvalues --- 0.11650 0.14299 0.14742 0.15072 0.16947 Eigenvalues --- 0.22054 0.34123 0.34123 0.35045 0.35047 Eigenvalues --- 0.36482 0.36482 0.36500 0.36500 0.36698 Eigenvalues --- 0.36699 0.43610 0.44945 0.47443 0.47443 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.12579827D-02 EMin= 7.56600430D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03610402 RMS(Int)= 0.00173034 Iteration 2 RMS(Cart)= 0.00123240 RMS(Int)= 0.00129974 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00129974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129974 Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R2 2.62535 0.00354 0.00000 0.00824 0.00816 2.63352 R3 2.62539 -0.00649 0.00000 -0.01433 -0.01425 2.61114 R4 2.07123 -0.01305 0.00000 -0.03703 -0.03703 2.03420 R5 2.05599 -0.00862 0.00000 -0.02384 -0.02384 2.03215 R6 4.15740 -0.02642 0.00000 0.00000 0.00000 4.15740 R7 2.03004 -0.00025 0.00000 -0.00067 -0.00067 2.02937 R8 2.03334 -0.00030 0.00000 -0.00080 -0.00080 2.03254 R9 4.15740 -0.01679 0.00000 0.00000 0.00000 4.15740 R10 2.03306 -0.00001 0.00000 -0.00001 -0.00001 2.03305 R11 2.62540 -0.00649 0.00000 -0.01433 -0.01425 2.61115 R12 2.62535 0.00354 0.00000 0.00824 0.00816 2.63351 R13 2.03334 -0.00030 0.00000 -0.00080 -0.00080 2.03254 R14 2.03003 -0.00025 0.00000 -0.00066 -0.00066 2.02937 R15 2.05601 -0.00863 0.00000 -0.02385 -0.02385 2.03216 R16 2.07122 -0.01305 0.00000 -0.03703 -0.03703 2.03420 A1 2.06286 -0.00095 0.00000 -0.00251 -0.00256 2.06030 A2 2.06290 -0.00093 0.00000 -0.00584 -0.00587 2.05703 A3 2.10303 0.00279 0.00000 0.02608 0.02459 2.12763 A4 2.04792 0.00427 0.00000 0.03633 0.03325 2.08118 A5 2.04860 0.00212 0.00000 0.03757 0.03324 2.08184 A6 1.77754 -0.00140 0.00000 -0.03123 -0.03044 1.74710 A7 1.93983 0.00254 0.00000 0.03795 0.03256 1.97240 A8 1.83605 -0.00568 0.00000 -0.05416 -0.05369 1.78236 A9 1.76531 -0.00566 0.00000 -0.07264 -0.07194 1.69337 A10 2.07472 0.00089 0.00000 0.01423 0.01265 2.08737 A11 2.07713 0.00165 0.00000 0.01553 0.01470 2.09184 A12 1.77772 -0.00195 0.00000 -0.02824 -0.02774 1.74998 A13 1.98642 0.00058 0.00000 0.01422 0.01316 1.99958 A14 1.68316 -0.00275 0.00000 -0.03258 -0.03254 1.65062 A15 1.75529 -0.00092 0.00000 -0.01769 -0.01765 1.73764 A16 2.06284 -0.00093 0.00000 -0.00580 -0.00583 2.05701 A17 2.06288 -0.00095 0.00000 -0.00252 -0.00256 2.06031 A18 2.10305 0.00279 0.00000 0.02606 0.02457 2.12763 A19 1.77767 -0.00194 0.00000 -0.02822 -0.02772 1.74995 A20 1.75524 -0.00092 0.00000 -0.01768 -0.01763 1.73761 A21 1.68325 -0.00275 0.00000 -0.03261 -0.03257 1.65067 A22 2.07705 0.00165 0.00000 0.01558 0.01476 2.09181 A23 2.07476 0.00088 0.00000 0.01420 0.01263 2.08739 A24 1.98647 0.00058 0.00000 0.01418 0.01312 1.99960 A25 1.77759 -0.00141 0.00000 -0.03126 -0.03047 1.74712 A26 1.76538 -0.00567 0.00000 -0.07267 -0.07197 1.69340 A27 1.83600 -0.00567 0.00000 -0.05413 -0.05366 1.78234 A28 2.04853 0.00213 0.00000 0.03763 0.03330 2.08183 A29 2.04797 0.00427 0.00000 0.03630 0.03322 2.08119 A30 1.93982 0.00254 0.00000 0.03797 0.03257 1.97239 D1 -0.40112 0.00569 0.00000 0.07694 0.07828 -0.32284 D2 -2.78292 -0.00697 0.00000 -0.08398 -0.08542 -2.86834 D3 1.59209 -0.00017 0.00000 0.00718 0.00724 1.59933 D4 3.09493 0.00304 0.00000 0.02260 0.02375 3.11868 D5 0.71313 -0.00961 0.00000 -0.13832 -0.13995 0.57318 D6 -1.19504 -0.00282 0.00000 -0.04716 -0.04729 -1.24233 D7 2.87091 0.00274 0.00000 0.04221 0.04248 2.91338 D8 0.31558 -0.00316 0.00000 -0.04301 -0.04326 0.27232 D9 -1.59232 -0.00144 0.00000 -0.00927 -0.00933 -1.60165 D10 -0.62516 0.00539 0.00000 0.09721 0.09755 -0.52761 D11 3.10270 -0.00052 0.00000 0.01199 0.01182 3.11452 D12 1.19480 0.00120 0.00000 0.04573 0.04575 1.24055 D13 0.95993 -0.00232 0.00000 -0.00646 -0.00668 0.95325 D14 -1.15790 -0.00205 0.00000 -0.00943 -0.00941 -1.16731 D15 3.10503 -0.00060 0.00000 -0.00319 -0.00365 3.10138 D16 3.10498 -0.00059 0.00000 -0.00315 -0.00360 3.10137 D17 0.98715 -0.00032 0.00000 -0.00612 -0.00634 0.98081 D18 -1.03311 0.00113 0.00000 0.00012 -0.00058 -1.03369 D19 -1.15794 -0.00204 0.00000 -0.00939 -0.00937 -1.16731 D20 3.00742 -0.00177 0.00000 -0.01236 -0.01211 2.99531 D21 0.98716 -0.00032 0.00000 -0.00612 -0.00635 0.98081 D22 -0.95927 0.00111 0.00000 0.00285 0.00305 -0.95622 D23 -3.10428 0.00036 0.00000 0.00263 0.00270 -3.10158 D24 1.15868 0.00067 0.00000 0.00022 0.00047 1.15915 D25 1.15862 0.00067 0.00000 0.00026 0.00051 1.15912 D26 -0.98639 -0.00008 0.00000 0.00004 0.00015 -0.98623 D27 -3.00662 0.00023 0.00000 -0.00237 -0.00207 -3.00869 D28 -3.10441 0.00036 0.00000 0.00271 0.00278 -3.10163 D29 1.03377 -0.00039 0.00000 0.00250 0.00243 1.03620 D30 -0.98646 -0.00007 0.00000 0.00009 0.00020 -0.98626 D31 -1.59230 -0.00144 0.00000 -0.00927 -0.00933 -1.60162 D32 0.31547 -0.00316 0.00000 -0.04294 -0.04320 0.27228 D33 2.87084 0.00274 0.00000 0.04225 0.04251 2.91336 D34 1.19475 0.00120 0.00000 0.04578 0.04579 1.24054 D35 3.10252 -0.00051 0.00000 0.01210 0.01192 3.11445 D36 -0.62530 0.00539 0.00000 0.09730 0.09763 -0.52766 D37 1.59200 -0.00017 0.00000 0.00722 0.00728 1.59928 D38 -2.78293 -0.00697 0.00000 -0.08397 -0.08542 -2.86835 D39 -0.40120 0.00569 0.00000 0.07698 0.07832 -0.32288 D40 -1.19504 -0.00282 0.00000 -0.04718 -0.04731 -1.24235 D41 0.71321 -0.00962 0.00000 -0.13837 -0.14000 0.57321 D42 3.09495 0.00304 0.00000 0.02259 0.02373 3.11868 Item Value Threshold Converged? Maximum Force 0.013054 0.000450 NO RMS Force 0.003944 0.000300 NO Maximum Displacement 0.150192 0.001800 NO RMS Displacement 0.035967 0.001200 NO Predicted change in Energy=-6.589336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.384678 0.533183 0.014582 2 1 0 -5.998507 0.530185 -0.989558 3 6 0 -6.782084 1.752417 0.560152 4 1 0 -6.429746 2.667263 0.115561 5 1 0 -6.928298 1.830476 1.622672 6 6 0 -6.782194 -0.673838 0.557106 7 1 0 -6.970683 -0.744824 1.611946 8 1 0 -6.476366 -1.595411 0.094469 9 6 0 -9.306649 0.534277 0.540848 10 1 0 -9.692786 0.531570 1.545004 11 6 0 -8.910052 -0.673059 -0.001661 12 1 0 -9.216537 -1.594377 0.461052 13 1 0 -8.721672 -0.744235 -1.056506 14 6 0 -8.908324 1.753201 -0.004742 15 1 0 -8.762086 1.831130 -1.067271 16 1 0 -9.259961 2.668323 0.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 C 1.393596 2.123546 0.000000 4 H 2.136943 2.444251 1.076452 0.000000 5 H 2.136456 3.062518 1.075369 1.794478 0.000000 6 C 1.381756 2.110925 2.426257 3.388530 2.725503 7 H 2.127975 3.055912 2.716257 3.764854 2.575672 8 H 2.132065 2.433438 3.393859 4.262981 3.778406 9 C 2.968985 3.644992 2.803153 3.606532 2.916681 10 H 3.644966 4.480146 3.306446 4.153544 3.055419 11 C 2.798714 3.301641 3.275182 4.162141 3.582387 12 H 3.570052 4.119921 4.139735 5.103641 4.279605 13 H 2.870639 3.007367 3.550895 4.273756 4.125933 14 C 2.803142 3.306458 2.200000 2.644491 2.564166 15 H 2.916700 3.055465 2.564197 2.745546 3.255544 16 H 3.606510 4.153539 2.644473 2.848732 2.745495 6 7 8 9 10 6 C 0.000000 7 H 1.073897 0.000000 8 H 1.075575 1.808475 0.000000 9 C 2.798692 2.870556 3.570060 0.000000 10 H 3.301590 3.007243 4.119886 1.075843 0.000000 11 C 2.200000 2.523892 2.604382 1.381761 2.110918 12 H 2.604351 2.662735 2.764583 2.132054 2.433395 13 H 2.523940 3.191645 2.662826 2.127988 3.055912 14 C 3.275151 3.550811 4.139741 1.393595 2.123553 15 H 3.582378 4.125877 4.279642 2.136451 3.062522 16 H 4.162105 4.273665 5.103637 2.136946 2.444269 11 12 13 14 15 11 C 0.000000 12 H 1.075576 0.000000 13 H 1.073895 1.808484 0.000000 14 C 2.426262 3.393852 2.716290 0.000000 15 H 2.725505 3.778411 2.575705 1.075373 0.000000 16 H 3.388538 4.262974 3.764883 1.076451 1.794475 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 1.452463 0.004099 0.306714 2 1 0 1.808429 0.006961 1.321955 3 6 0 1.071153 -1.214999 -0.250523 4 1 0 1.409736 -2.129965 0.204390 5 1 0 0.956758 -1.293000 -1.316942 6 6 0 1.071748 1.211256 -0.247434 7 1 0 0.914917 1.282315 -1.307438 8 1 0 1.363904 2.132724 0.224162 9 6 0 -1.452460 0.003971 -0.306712 10 1 0 -1.808390 0.006815 -1.321968 11 6 0 -1.071871 1.211171 0.247440 12 1 0 -1.364076 2.132594 -0.224215 13 1 0 -0.915102 1.282275 1.307449 14 6 0 -1.071032 -1.215089 0.250523 15 1 0 -0.956665 -1.293077 1.316949 16 1 0 -1.409515 -2.130092 -0.204390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5320978 3.6228332 2.3048879 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7310176860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000728 0.000027 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724437. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613906496 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0026 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 -0.007151436 0.001089417 0.001220982 2 1 0.000210182 0.000587324 -0.000016016 3 6 -0.006977062 -0.002165340 -0.003335692 4 1 -0.003202537 -0.000880782 -0.002464900 5 1 -0.004404633 -0.002001223 -0.001358848 6 6 -0.004093984 0.002361854 -0.001441661 7 1 -0.002003689 0.000327420 -0.000865857 8 1 -0.001117178 0.000690680 -0.000405721 9 6 0.007154777 0.001079485 -0.001220247 10 1 -0.000209422 0.000589372 0.000014908 11 6 0.004094004 0.002362389 0.001447563 12 1 0.001116520 0.000689026 0.000402397 13 1 0.002006344 0.000326230 0.000865419 14 6 0.006972108 -0.002168224 0.003331264 15 1 0.004404908 -0.002004413 0.001360739 16 1 0.003201097 -0.000883218 0.002465671 ------------------------------------------------------------------- Cartesian Forces: Max 0.007154777 RMS 0.002830156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019327696 RMS 0.002812540 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.20D-03 DEPred=-6.59D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1181D+00 Trust test= 1.09D+00 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00773 0.01651 0.02279 0.02311 0.03468 Eigenvalues --- 0.04086 0.04540 0.05829 0.05959 0.06213 Eigenvalues --- 0.06215 0.06773 0.07184 0.07355 0.07783 Eigenvalues --- 0.07986 0.07998 0.08017 0.08871 0.09081 Eigenvalues --- 0.11310 0.14135 0.15050 0.15382 0.16945 Eigenvalues --- 0.22046 0.34111 0.34123 0.34918 0.35046 Eigenvalues --- 0.36482 0.36499 0.36500 0.36508 0.36698 Eigenvalues --- 0.36711 0.43405 0.45203 0.47443 0.49266 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11363113D-03 EMin= 7.73040024D-03 Quartic linear search produced a step of 0.41517. Iteration 1 RMS(Cart)= 0.02252080 RMS(Int)= 0.00106118 Iteration 2 RMS(Cart)= 0.00044993 RMS(Int)= 0.00096184 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00096184 Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00009 -0.00001 0.00035 0.00034 2.03339 R2 2.63352 -0.00607 0.00339 -0.02099 -0.01764 2.61588 R3 2.61114 -0.00376 -0.00592 -0.00621 -0.01209 2.59906 R4 2.03420 -0.00078 -0.01538 0.00933 -0.00605 2.02815 R5 2.03215 -0.00089 -0.00990 0.00449 -0.00541 2.02675 R6 4.15740 -0.01933 0.00000 0.00000 0.00000 4.15740 R7 2.02937 -0.00052 -0.00028 -0.00177 -0.00205 2.02732 R8 2.03254 -0.00073 -0.00033 -0.00257 -0.00290 2.02964 R9 4.15740 -0.01067 0.00000 0.00000 0.00000 4.15740 R10 2.03305 0.00009 -0.00001 0.00034 0.00034 2.03339 R11 2.61115 -0.00376 -0.00592 -0.00622 -0.01210 2.59905 R12 2.63351 -0.00607 0.00339 -0.02099 -0.01764 2.61587 R13 2.03254 -0.00074 -0.00033 -0.00257 -0.00290 2.02964 R14 2.02937 -0.00052 -0.00027 -0.00177 -0.00205 2.02732 R15 2.03216 -0.00089 -0.00990 0.00449 -0.00541 2.02675 R16 2.03420 -0.00078 -0.01537 0.00933 -0.00604 2.02815 A1 2.06030 -0.00048 -0.00106 -0.00020 -0.00132 2.05898 A2 2.05703 0.00072 -0.00244 0.01111 0.00864 2.06567 A3 2.12763 -0.00013 0.01021 -0.01036 -0.00099 2.12663 A4 2.08118 0.00023 0.01381 -0.00217 0.00918 2.09036 A5 2.08184 0.00027 0.01380 -0.00563 0.00500 2.08683 A6 1.74710 0.00100 -0.01264 0.00247 -0.00986 1.73725 A7 1.97240 0.00179 0.01352 0.02540 0.03471 2.00711 A8 1.78236 -0.00242 -0.02229 -0.01751 -0.03948 1.74288 A9 1.69337 -0.00275 -0.02987 -0.01660 -0.04619 1.64718 A10 2.08737 0.00062 0.00525 0.00336 0.00756 2.09493 A11 2.09184 0.00014 0.00610 -0.00216 0.00332 2.09515 A12 1.74998 -0.00117 -0.01152 0.00005 -0.01127 1.73870 A13 1.99958 0.00027 0.00546 0.00511 0.00973 2.00931 A14 1.65062 -0.00087 -0.01351 -0.00758 -0.02102 1.62960 A15 1.73764 -0.00007 -0.00733 -0.00562 -0.01289 1.72475 A16 2.05701 0.00073 -0.00242 0.01111 0.00867 2.06567 A17 2.06031 -0.00048 -0.00106 -0.00021 -0.00133 2.05898 A18 2.12763 -0.00013 0.01020 -0.01036 -0.00100 2.12663 A19 1.74995 -0.00116 -0.01151 0.00006 -0.01125 1.73870 A20 1.73761 -0.00007 -0.00732 -0.00561 -0.01287 1.72474 A21 1.65067 -0.00088 -0.01352 -0.00760 -0.02105 1.62962 A22 2.09181 0.00014 0.00613 -0.00215 0.00335 2.09516 A23 2.08739 0.00062 0.00524 0.00336 0.00754 2.09492 A24 1.99960 0.00027 0.00545 0.00511 0.00971 2.00931 A25 1.74712 0.00100 -0.01265 0.00247 -0.00987 1.73724 A26 1.69340 -0.00275 -0.02988 -0.01661 -0.04622 1.64719 A27 1.78234 -0.00241 -0.02228 -0.01750 -0.03946 1.74287 A28 2.08183 0.00027 0.01382 -0.00564 0.00501 2.08683 A29 2.08119 0.00023 0.01379 -0.00216 0.00917 2.09036 A30 1.97239 0.00179 0.01352 0.02540 0.03472 2.00711 D1 -0.32284 0.00237 0.03250 0.02398 0.05727 -0.26558 D2 -2.86834 -0.00238 -0.03546 -0.01652 -0.05286 -2.92120 D3 1.59933 0.00019 0.00301 0.00354 0.00653 1.60585 D4 3.11868 0.00181 0.00986 0.01991 0.03055 -3.13395 D5 0.57318 -0.00294 -0.05810 -0.02059 -0.07957 0.49361 D6 -1.24233 -0.00037 -0.01963 -0.00054 -0.02019 -1.26252 D7 2.91338 0.00127 0.01763 0.00859 0.02640 2.93978 D8 0.27232 -0.00111 -0.01796 -0.00695 -0.02511 0.24721 D9 -1.60165 -0.00030 -0.00387 0.00062 -0.00334 -1.60499 D10 -0.52761 0.00163 0.04050 0.01081 0.05157 -0.47604 D11 3.11452 -0.00074 0.00491 -0.00473 0.00006 3.11458 D12 1.24055 0.00006 0.01899 0.00285 0.02183 1.26238 D13 0.95325 0.00005 -0.00277 0.00986 0.00701 0.96026 D14 -1.16731 0.00030 -0.00391 0.01986 0.01615 -1.15116 D15 3.10138 -0.00019 -0.00152 0.00228 0.00036 3.10174 D16 3.10137 -0.00019 -0.00150 0.00227 0.00037 3.10175 D17 0.98081 0.00006 -0.00263 0.01227 0.00951 0.99032 D18 -1.03369 -0.00042 -0.00024 -0.00531 -0.00628 -1.03996 D19 -1.16731 0.00030 -0.00389 0.01985 0.01615 -1.15116 D20 2.99531 0.00055 -0.00503 0.02985 0.02529 3.02060 D21 0.98081 0.00006 -0.00264 0.01227 0.00951 0.99032 D22 -0.95622 -0.00035 0.00127 -0.01063 -0.00928 -0.96550 D23 -3.10158 -0.00011 0.00112 -0.00654 -0.00537 -3.10695 D24 1.15915 -0.00018 0.00020 -0.00912 -0.00881 1.15034 D25 1.15912 -0.00018 0.00021 -0.00910 -0.00879 1.15034 D26 -0.98623 0.00007 0.00006 -0.00501 -0.00487 -0.99111 D27 -3.00869 0.00000 -0.00086 -0.00759 -0.00832 -3.01701 D28 -3.10163 -0.00011 0.00115 -0.00652 -0.00532 -3.10695 D29 1.03620 0.00014 0.00101 -0.00243 -0.00141 1.03479 D30 -0.98626 0.00007 0.00008 -0.00501 -0.00485 -0.99111 D31 -1.60162 -0.00031 -0.00387 0.00061 -0.00335 -1.60497 D32 0.27228 -0.00110 -0.01793 -0.00693 -0.02506 0.24721 D33 2.91336 0.00127 0.01765 0.00860 0.02643 2.93978 D34 1.24054 0.00006 0.01901 0.00284 0.02185 1.26239 D35 3.11445 -0.00074 0.00495 -0.00470 0.00013 3.11458 D36 -0.52766 0.00163 0.04054 0.01083 0.05162 -0.47604 D37 1.59928 0.00019 0.00302 0.00356 0.00656 1.60584 D38 -2.86835 -0.00238 -0.03546 -0.01652 -0.05286 -2.92121 D39 -0.32288 0.00237 0.03252 0.02399 0.05730 -0.26558 D40 -1.24235 -0.00037 -0.01964 -0.00053 -0.02018 -1.26253 D41 0.57321 -0.00294 -0.05813 -0.02060 -0.07960 0.49361 D42 3.11868 0.00181 0.00985 0.01991 0.03055 -3.13395 Item Value Threshold Converged? Maximum Force 0.006114 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.089305 0.001800 NO RMS Displacement 0.022533 0.001200 NO Predicted change in Energy=-1.206120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.399285 0.534281 0.008022 2 1 0 -6.013185 0.536267 -0.996341 3 6 0 -6.781777 1.745212 0.558954 4 1 0 -6.469433 2.662732 0.098011 5 1 0 -6.975557 1.809951 1.611823 6 6 0 -6.782455 -0.666624 0.558137 7 1 0 -6.993981 -0.733203 1.607778 8 1 0 -6.489726 -1.589156 0.092515 9 6 0 -9.292041 0.535372 0.547418 10 1 0 -9.678123 0.537674 1.551787 11 6 0 -8.909775 -0.665832 -0.002672 12 1 0 -9.203184 -1.588138 0.462970 13 1 0 -8.698314 -0.732591 -1.052315 14 6 0 -8.908650 1.746001 -0.003550 15 1 0 -8.714834 1.810568 -1.056423 16 1 0 -9.220304 2.663766 0.457374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076022 0.000000 3 C 1.384262 2.114527 0.000000 4 H 2.131507 2.434671 1.073252 0.000000 5 H 2.128756 3.057933 1.072509 1.809703 0.000000 6 C 1.375361 2.110717 2.411836 3.375545 2.698326 7 H 2.125888 3.058587 2.699557 3.753255 2.543224 8 H 2.127041 2.435184 3.379478 4.251939 3.754764 9 C 2.942616 3.624099 2.786624 3.562969 2.850195 10 H 3.624087 4.463713 3.291305 4.114004 2.987668 11 C 2.782616 3.289781 3.264496 4.128528 3.532322 12 H 3.545912 4.101070 4.121122 5.067196 4.222462 13 H 2.831045 2.970362 3.522614 4.221301 4.065716 14 C 2.786632 3.291323 2.200000 2.607775 2.519994 15 H 2.850215 2.987702 2.520004 2.664719 3.185062 16 H 3.562973 4.114019 2.607772 2.774245 2.664704 6 7 8 9 10 6 C 0.000000 7 H 1.072811 0.000000 8 H 1.074038 1.811891 0.000000 9 C 2.782613 2.831030 3.545916 0.000000 10 H 3.289768 2.970334 4.101067 1.076022 0.000000 11 C 2.200000 2.503669 2.591954 1.375360 2.110717 12 H 2.591944 2.630984 2.738629 2.127045 2.435193 13 H 2.503682 3.159248 2.631007 2.125885 3.058586 14 C 3.264500 3.522612 4.121128 1.384261 2.114526 15 H 3.532333 4.065720 4.222474 2.128755 3.057932 16 H 4.128530 4.221297 5.067200 2.131505 2.434668 11 12 13 14 15 11 C 0.000000 12 H 1.074039 0.000000 13 H 1.072811 1.811890 0.000000 14 C 2.411834 3.379478 2.699550 0.000000 15 H 2.698324 3.754763 2.543217 1.072508 0.000000 16 H 3.375543 4.251941 3.753248 1.073252 1.809703 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 1.439170 0.003170 0.305847 2 1 0 1.799985 0.001025 1.319569 3 6 0 1.070138 -1.207608 -0.254520 4 1 0 1.370486 -2.125252 0.214083 5 1 0 0.902772 -1.272259 -1.311916 6 6 0 1.070361 1.204228 -0.253668 7 1 0 0.885223 1.270902 -1.308277 8 1 0 1.351684 2.126642 0.219162 9 6 0 -1.439166 0.003191 -0.305851 10 1 0 -1.799965 0.001049 -1.319578 11 6 0 -1.070343 1.204242 0.253669 12 1 0 -1.351641 2.126665 -0.219158 13 1 0 -0.885219 1.270908 1.308282 14 6 0 -1.070160 -1.207591 0.254522 15 1 0 -0.902807 -1.272246 1.311919 16 1 0 -1.370519 -2.125231 -0.214085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5739798 3.6655277 2.3346630 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9034517789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001610 0.000027 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615104932 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0021 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 0.000416456 0.003440586 -0.000424026 2 1 0.000183130 -0.000281027 0.000127037 3 6 -0.012293114 -0.000767720 -0.003807914 4 1 -0.000445373 0.000931309 -0.000374540 5 1 -0.000295511 0.000155439 0.000335761 6 6 -0.009758133 -0.003182535 -0.001723384 7 1 0.000517933 0.000050131 -0.000002641 8 1 0.000032611 -0.000337839 0.000233965 9 6 -0.000414241 0.003439959 0.000423895 10 1 -0.000183639 -0.000281094 -0.000126886 11 6 0.009755668 -0.003190618 0.001722774 12 1 -0.000033303 -0.000337250 -0.000233693 13 1 -0.000517236 0.000050438 0.000002891 14 6 0.012292269 -0.000775403 0.003809142 15 1 0.000296133 0.000155077 -0.000336516 16 1 0.000446348 0.000930549 0.000374136 ------------------------------------------------------------------- Cartesian Forces: Max 0.012293114 RMS 0.003468415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013425804 RMS 0.001820734 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-03 DEPred=-1.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4853D-01 6.8160D-01 Trust test= 9.94D-01 RLast= 2.27D-01 DXMaxT set to 6.82D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00775 0.01686 0.02272 0.02287 0.03473 Eigenvalues --- 0.03979 0.04598 0.05421 0.05940 0.06068 Eigenvalues --- 0.06230 0.06629 0.07269 0.07400 0.07936 Eigenvalues --- 0.08022 0.08041 0.08154 0.08947 0.08977 Eigenvalues --- 0.11143 0.14063 0.15154 0.15523 0.16878 Eigenvalues --- 0.22055 0.34123 0.34467 0.35034 0.35046 Eigenvalues --- 0.36482 0.36499 0.36500 0.36512 0.36698 Eigenvalues --- 0.36711 0.43354 0.46615 0.47443 0.50703 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00147545D-04 EMin= 7.74662990D-03 Quartic linear search produced a step of -0.01474. Iteration 1 RMS(Cart)= 0.00371321 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 -0.00005 -0.00001 -0.00013 -0.00013 2.03325 R2 2.61588 0.00019 0.00026 -0.00061 -0.00035 2.61552 R3 2.59906 0.00341 0.00018 0.00672 0.00690 2.60596 R4 2.02815 0.00083 0.00009 0.00212 0.00221 2.03036 R5 2.02675 0.00039 0.00008 0.00086 0.00094 2.02768 R6 4.15740 -0.01343 0.00000 0.00000 0.00000 4.15740 R7 2.02732 -0.00011 0.00003 -0.00039 -0.00035 2.02696 R8 2.02964 0.00020 0.00004 0.00040 0.00044 2.03008 R9 4.15740 -0.00894 0.00000 0.00000 0.00000 4.15740 R10 2.03339 -0.00005 0.00000 -0.00013 -0.00013 2.03325 R11 2.59905 0.00341 0.00018 0.00672 0.00690 2.60596 R12 2.61587 0.00019 0.00026 -0.00061 -0.00035 2.61553 R13 2.02964 0.00020 0.00004 0.00040 0.00044 2.03008 R14 2.02732 -0.00011 0.00003 -0.00039 -0.00036 2.02696 R15 2.02675 0.00039 0.00008 0.00086 0.00094 2.02768 R16 2.02815 0.00083 0.00009 0.00211 0.00220 2.03036 A1 2.05898 0.00008 0.00002 0.00012 0.00013 2.05912 A2 2.06567 -0.00046 -0.00013 -0.00292 -0.00305 2.06262 A3 2.12663 0.00039 0.00001 0.00334 0.00336 2.12999 A4 2.09036 0.00026 -0.00014 0.00354 0.00341 2.09377 A5 2.08683 -0.00005 -0.00007 0.00116 0.00110 2.08793 A6 1.73725 0.00060 0.00015 -0.00009 0.00006 1.73730 A7 2.00711 -0.00004 -0.00051 0.00086 0.00034 2.00745 A8 1.74288 -0.00068 0.00058 -0.00739 -0.00680 1.73608 A9 1.64718 -0.00032 0.00068 -0.00471 -0.00403 1.64315 A10 2.09493 -0.00031 -0.00011 -0.00272 -0.00282 2.09210 A11 2.09515 0.00045 -0.00005 0.00289 0.00284 2.09799 A12 1.73870 -0.00074 0.00017 -0.00015 0.00001 1.73872 A13 2.00931 -0.00018 -0.00014 -0.00149 -0.00163 2.00768 A14 1.62960 0.00054 0.00031 0.00230 0.00261 1.63221 A15 1.72475 0.00030 0.00019 0.00077 0.00095 1.72570 A16 2.06567 -0.00046 -0.00013 -0.00292 -0.00305 2.06262 A17 2.05898 0.00008 0.00002 0.00012 0.00013 2.05912 A18 2.12663 0.00039 0.00001 0.00334 0.00336 2.12999 A19 1.73870 -0.00074 0.00017 -0.00015 0.00002 1.73872 A20 1.72474 0.00030 0.00019 0.00077 0.00096 1.72570 A21 1.62962 0.00054 0.00031 0.00229 0.00260 1.63222 A22 2.09516 0.00045 -0.00005 0.00288 0.00283 2.09799 A23 2.09492 -0.00031 -0.00011 -0.00271 -0.00282 2.09210 A24 2.00931 -0.00018 -0.00014 -0.00149 -0.00163 2.00768 A25 1.73724 0.00060 0.00015 -0.00008 0.00006 1.73730 A26 1.64719 -0.00032 0.00068 -0.00472 -0.00404 1.64315 A27 1.74287 -0.00068 0.00058 -0.00738 -0.00680 1.73608 A28 2.08683 -0.00005 -0.00007 0.00116 0.00109 2.08793 A29 2.09036 0.00026 -0.00014 0.00354 0.00341 2.09377 A30 2.00711 -0.00004 -0.00051 0.00086 0.00034 2.00745 D1 -0.26558 0.00027 -0.00084 0.00995 0.00911 -0.25647 D2 -2.92120 -0.00010 0.00078 -0.00306 -0.00228 -2.92349 D3 1.60585 -0.00007 -0.00010 0.00224 0.00215 1.60800 D4 -3.13395 0.00031 -0.00045 0.00820 0.00775 -3.12620 D5 0.49361 -0.00006 0.00117 -0.00481 -0.00364 0.48997 D6 -1.26252 -0.00003 0.00030 0.00049 0.00079 -1.26173 D7 2.93978 -0.00019 -0.00039 -0.00567 -0.00605 2.93372 D8 0.24721 -0.00005 0.00037 -0.00195 -0.00158 0.24563 D9 -1.60499 -0.00009 0.00005 -0.00377 -0.00372 -1.60871 D10 -0.47604 -0.00015 -0.00076 -0.00345 -0.00421 -0.48025 D11 3.11458 -0.00001 0.00000 0.00027 0.00027 3.11484 D12 1.26238 -0.00005 -0.00032 -0.00155 -0.00187 1.26050 D13 0.96026 -0.00021 -0.00010 -0.00100 -0.00111 0.95915 D14 -1.15116 -0.00019 -0.00024 -0.00104 -0.00128 -1.15244 D15 3.10174 0.00004 -0.00001 0.00043 0.00042 3.10216 D16 3.10175 0.00004 -0.00001 0.00043 0.00042 3.10216 D17 0.99032 0.00006 -0.00014 0.00039 0.00025 0.99057 D18 -1.03996 0.00030 0.00009 0.00186 0.00195 -1.03802 D19 -1.15116 -0.00019 -0.00024 -0.00105 -0.00128 -1.15244 D20 3.02060 -0.00018 -0.00037 -0.00109 -0.00145 3.01915 D21 0.99032 0.00006 -0.00014 0.00039 0.00025 0.99057 D22 -0.96550 0.00053 0.00014 0.00595 0.00609 -0.95942 D23 -3.10695 0.00018 0.00008 0.00272 0.00280 -3.10415 D24 1.15034 0.00021 0.00013 0.00367 0.00380 1.15414 D25 1.15034 0.00021 0.00013 0.00367 0.00380 1.15414 D26 -0.99111 -0.00014 0.00007 0.00044 0.00051 -0.99060 D27 -3.01701 -0.00011 0.00012 0.00139 0.00151 -3.01550 D28 -3.10695 0.00018 0.00008 0.00272 0.00280 -3.10415 D29 1.03479 -0.00017 0.00002 -0.00051 -0.00049 1.03430 D30 -0.99111 -0.00014 0.00007 0.00044 0.00051 -0.99060 D31 -1.60497 -0.00009 0.00005 -0.00378 -0.00373 -1.60870 D32 0.24721 -0.00005 0.00037 -0.00195 -0.00158 0.24563 D33 2.93978 -0.00019 -0.00039 -0.00567 -0.00605 2.93373 D34 1.26239 -0.00005 -0.00032 -0.00155 -0.00188 1.26051 D35 3.11458 -0.00001 0.00000 0.00027 0.00026 3.11484 D36 -0.47604 -0.00015 -0.00076 -0.00344 -0.00421 -0.48025 D37 1.60584 -0.00007 -0.00010 0.00225 0.00215 1.60799 D38 -2.92121 -0.00010 0.00078 -0.00306 -0.00228 -2.92349 D39 -0.26558 0.00027 -0.00084 0.00995 0.00911 -0.25647 D40 -1.26253 -0.00003 0.00030 0.00050 0.00079 -1.26174 D41 0.49361 -0.00006 0.00117 -0.00481 -0.00364 0.48996 D42 -3.13395 0.00031 -0.00045 0.00820 0.00775 -3.12620 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.012650 0.001800 NO RMS Displacement 0.003712 0.001200 NO Predicted change in Energy=-5.037354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.399431 0.535885 0.008791 2 1 0 -6.011411 0.537406 -0.994757 3 6 0 -6.781780 1.746991 0.558970 4 1 0 -6.476124 2.667087 0.095965 5 1 0 -6.979902 1.812554 1.611485 6 6 0 -6.782200 -0.670122 0.557163 7 1 0 -6.989974 -0.737486 1.607312 8 1 0 -6.488931 -1.592848 0.091725 9 6 0 -9.291897 0.536973 0.546647 10 1 0 -9.679907 0.538810 1.550199 11 6 0 -8.910033 -0.669332 -0.001698 12 1 0 -9.203987 -1.591829 0.463762 13 1 0 -8.702315 -0.736875 -1.051847 14 6 0 -8.908645 1.747780 -0.003564 15 1 0 -8.710480 1.813169 -1.056082 16 1 0 -9.213610 2.668116 0.459419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075951 0.000000 3 C 1.384076 2.114387 0.000000 4 H 2.134363 2.437453 1.074419 0.000000 5 H 2.129662 3.058836 1.073005 1.811303 0.000000 6 C 1.379013 2.112036 2.417113 3.382802 2.704508 7 H 2.127318 3.058382 2.704624 3.760229 2.550064 8 H 2.132227 2.438535 3.385056 4.259956 3.761315 9 C 2.942049 3.624571 2.786571 3.559365 2.847158 10 H 3.624565 4.464826 3.292624 4.112005 2.986002 11 C 2.784920 3.293082 3.268398 4.130997 3.533769 12 H 3.549605 4.105297 4.125999 5.070983 4.225358 13 H 2.836925 2.977921 3.528849 4.226151 4.069353 14 C 2.786575 3.292634 2.200000 2.602344 2.516472 15 H 2.847167 2.986019 2.516477 2.654946 3.179751 16 H 3.559365 4.112011 2.602341 2.761509 2.654937 6 7 8 9 10 6 C 0.000000 7 H 1.072623 0.000000 8 H 1.074273 1.810992 0.000000 9 C 2.784918 2.836918 3.549607 0.000000 10 H 3.293075 2.977907 4.105294 1.075951 0.000000 11 C 2.200000 2.506029 2.592941 1.379012 2.112036 12 H 2.592937 2.634285 2.740427 2.132228 2.438538 13 H 2.506035 3.162789 2.634296 2.127317 3.058382 14 C 3.268399 3.528848 4.126002 1.384076 2.114387 15 H 3.533774 4.069355 4.225363 2.129662 3.058836 16 H 4.130997 4.226149 5.070985 2.134363 2.437452 11 12 13 14 15 11 C 0.000000 12 H 1.074273 0.000000 13 H 1.072623 1.810992 0.000000 14 C 2.417113 3.385056 2.704622 0.000000 15 H 2.704507 3.761314 2.550061 1.073005 0.000000 16 H 3.382801 4.259957 3.760227 1.074419 1.811303 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 1.439066 0.001548 0.304965 2 1 0 1.801900 -0.000132 1.317892 3 6 0 1.070121 -1.209407 -0.254618 4 1 0 1.363771 -2.129624 0.215856 5 1 0 0.898324 -1.274883 -1.311755 6 6 0 1.070568 1.207705 -0.252770 7 1 0 0.889112 1.275161 -1.307779 8 1 0 1.352468 2.130315 0.219867 9 6 0 -1.439064 0.001557 -0.304967 10 1 0 -1.801889 -0.000121 -1.317897 11 6 0 -1.070560 1.207712 0.252771 12 1 0 -1.352449 2.130325 -0.219866 13 1 0 -0.889110 1.275163 1.307782 14 6 0 -1.070131 -1.209400 0.254619 15 1 0 -0.898340 -1.274877 1.311756 16 1 0 -1.363784 -2.129615 -0.215857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5584333 3.6668934 2.3304472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7228193060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000037 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615163092 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0022 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 0.000366717 0.001770678 0.000095944 2 1 0.000052833 -0.000124864 -0.000029264 3 6 -0.011744209 -0.001321501 -0.003569114 4 1 -0.000224963 -0.000102367 -0.000006703 5 1 -0.000057200 0.000125766 -0.000039599 6 6 -0.010394314 -0.000494014 -0.002315540 7 1 0.000322960 0.000002356 0.000214296 8 1 0.000240324 0.000152028 0.000006960 9 6 -0.000365473 0.001771273 -0.000096096 10 1 -0.000053101 -0.000124936 0.000029244 11 6 0.010394096 -0.000502023 0.002315099 12 1 -0.000240449 0.000152293 -0.000006799 13 1 -0.000322768 0.000002584 -0.000214095 14 6 0.011743327 -0.001330416 0.003569363 15 1 0.000057406 0.000125678 0.000039640 16 1 0.000224813 -0.000102536 0.000006666 ------------------------------------------------------------------- Cartesian Forces: Max 0.011744209 RMS 0.003352075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012394376 RMS 0.001701434 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= -5.82D-05 DEPred=-5.04D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 1.1463D+00 9.1492D-02 Trust test= 1.15D+00 RLast= 3.05D-02 DXMaxT set to 6.82D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00774 0.01672 0.02260 0.02271 0.03465 Eigenvalues --- 0.03932 0.04359 0.04596 0.05943 0.06045 Eigenvalues --- 0.06262 0.06624 0.07269 0.07281 0.07963 Eigenvalues --- 0.07966 0.08016 0.08252 0.08945 0.09155 Eigenvalues --- 0.11132 0.15171 0.15296 0.15375 0.16897 Eigenvalues --- 0.22054 0.34123 0.34788 0.35046 0.35623 Eigenvalues --- 0.36482 0.36490 0.36500 0.36528 0.36698 Eigenvalues --- 0.36808 0.38074 0.43347 0.47443 0.61000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.83655897D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18753 -0.18753 Iteration 1 RMS(Cart)= 0.00233945 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00005 -0.00003 0.00014 0.00012 2.03337 R2 2.61552 -0.00125 -0.00007 -0.00318 -0.00324 2.61228 R3 2.60596 0.00050 0.00129 0.00168 0.00297 2.60893 R4 2.03036 -0.00015 0.00041 -0.00072 -0.00030 2.03005 R5 2.02768 -0.00002 0.00018 -0.00023 -0.00006 2.02763 R6 4.15740 -0.01239 0.00000 0.00000 0.00000 4.15740 R7 2.02696 0.00015 -0.00007 0.00044 0.00038 2.02734 R8 2.03008 -0.00007 0.00008 -0.00020 -0.00012 2.02997 R9 4.15740 -0.00977 0.00000 0.00000 0.00000 4.15740 R10 2.03325 0.00005 -0.00002 0.00014 0.00012 2.03337 R11 2.60596 0.00050 0.00129 0.00168 0.00297 2.60893 R12 2.61553 -0.00125 -0.00007 -0.00318 -0.00324 2.61228 R13 2.03008 -0.00007 0.00008 -0.00020 -0.00012 2.02997 R14 2.02696 0.00015 -0.00007 0.00044 0.00038 2.02734 R15 2.02768 -0.00002 0.00018 -0.00023 -0.00006 2.02763 R16 2.03036 -0.00015 0.00041 -0.00072 -0.00030 2.03005 A1 2.05912 0.00021 0.00003 0.00163 0.00166 2.06077 A2 2.06262 -0.00004 -0.00057 -0.00050 -0.00107 2.06155 A3 2.12999 -0.00019 0.00063 -0.00142 -0.00079 2.12920 A4 2.09377 -0.00012 0.00064 0.00024 0.00087 2.09464 A5 2.08793 0.00012 0.00021 0.00188 0.00208 2.09000 A6 1.73730 0.00046 0.00001 0.00112 0.00114 1.73844 A7 2.00745 0.00000 0.00006 -0.00012 -0.00008 2.00737 A8 1.73608 -0.00027 -0.00127 -0.00340 -0.00468 1.73140 A9 1.64315 -0.00022 -0.00076 -0.00220 -0.00296 1.64019 A10 2.09210 0.00001 -0.00053 -0.00073 -0.00126 2.09084 A11 2.09799 -0.00012 0.00053 -0.00184 -0.00131 2.09668 A12 1.73872 -0.00032 0.00000 0.00065 0.00066 1.73937 A13 2.00768 0.00000 -0.00031 -0.00008 -0.00040 2.00728 A14 1.63221 0.00029 0.00049 0.00330 0.00379 1.63600 A15 1.72570 0.00030 0.00018 0.00228 0.00246 1.72816 A16 2.06262 -0.00004 -0.00057 -0.00050 -0.00107 2.06155 A17 2.05912 0.00021 0.00003 0.00163 0.00166 2.06077 A18 2.12999 -0.00019 0.00063 -0.00141 -0.00079 2.12920 A19 1.73872 -0.00032 0.00000 0.00066 0.00066 1.73937 A20 1.72570 0.00030 0.00018 0.00228 0.00246 1.72816 A21 1.63222 0.00029 0.00049 0.00330 0.00379 1.63600 A22 2.09799 -0.00012 0.00053 -0.00184 -0.00132 2.09668 A23 2.09210 0.00002 -0.00053 -0.00073 -0.00126 2.09084 A24 2.00768 0.00000 -0.00031 -0.00008 -0.00040 2.00728 A25 1.73730 0.00046 0.00001 0.00113 0.00114 1.73844 A26 1.64315 -0.00022 -0.00076 -0.00221 -0.00296 1.64019 A27 1.73608 -0.00027 -0.00127 -0.00340 -0.00468 1.73140 A28 2.08793 0.00012 0.00021 0.00188 0.00208 2.09000 A29 2.09377 -0.00012 0.00064 0.00024 0.00087 2.09464 A30 2.00745 0.00000 0.00006 -0.00012 -0.00007 2.00737 D1 -0.25647 0.00003 0.00171 0.00331 0.00502 -0.25145 D2 -2.92349 0.00001 -0.00043 -0.00138 -0.00181 -2.92530 D3 1.60800 -0.00005 0.00040 0.00002 0.00042 1.60843 D4 -3.12620 0.00012 0.00145 0.00456 0.00602 -3.12018 D5 0.48997 0.00010 -0.00068 -0.00013 -0.00081 0.48915 D6 -1.26173 0.00005 0.00015 0.00127 0.00142 -1.26031 D7 2.93372 -0.00016 -0.00114 -0.00430 -0.00543 2.92829 D8 0.24563 0.00010 -0.00030 0.00235 0.00206 0.24769 D9 -1.60871 -0.00001 -0.00070 -0.00019 -0.00089 -1.60959 D10 -0.48025 -0.00022 -0.00079 -0.00524 -0.00603 -0.48627 D11 3.11484 0.00004 0.00005 0.00142 0.00146 3.11631 D12 1.26050 -0.00007 -0.00035 -0.00113 -0.00148 1.25903 D13 0.95915 0.00020 -0.00021 0.00155 0.00134 0.96050 D14 -1.15244 0.00004 -0.00024 -0.00006 -0.00029 -1.15273 D15 3.10216 0.00013 0.00008 0.00110 0.00118 3.10334 D16 3.10216 0.00013 0.00008 0.00110 0.00118 3.10334 D17 0.99057 -0.00003 0.00005 -0.00051 -0.00046 0.99010 D18 -1.03802 0.00006 0.00037 0.00065 0.00101 -1.03701 D19 -1.15244 0.00004 -0.00024 -0.00006 -0.00030 -1.15273 D20 3.01915 -0.00012 -0.00027 -0.00167 -0.00193 3.01722 D21 0.99057 -0.00003 0.00005 -0.00051 -0.00046 0.99010 D22 -0.95942 -0.00013 0.00114 -0.00030 0.00084 -0.95858 D23 -3.10415 0.00001 0.00053 0.00076 0.00129 -3.10286 D24 1.15414 -0.00010 0.00071 -0.00016 0.00055 1.15468 D25 1.15414 -0.00010 0.00071 -0.00016 0.00055 1.15468 D26 -0.99060 0.00003 0.00010 0.00090 0.00100 -0.98960 D27 -3.01550 -0.00007 0.00028 -0.00002 0.00026 -3.01524 D28 -3.10415 0.00001 0.00052 0.00076 0.00128 -3.10287 D29 1.03430 0.00014 -0.00009 0.00182 0.00173 1.03603 D30 -0.99060 0.00003 0.00010 0.00090 0.00100 -0.98960 D31 -1.60870 -0.00001 -0.00070 -0.00019 -0.00089 -1.60959 D32 0.24563 0.00010 -0.00030 0.00235 0.00205 0.24769 D33 2.93373 -0.00016 -0.00114 -0.00430 -0.00543 2.92829 D34 1.26051 -0.00007 -0.00035 -0.00113 -0.00148 1.25903 D35 3.11484 0.00004 0.00005 0.00142 0.00146 3.11631 D36 -0.48025 -0.00022 -0.00079 -0.00524 -0.00602 -0.48627 D37 1.60799 -0.00005 0.00040 0.00003 0.00043 1.60842 D38 -2.92349 0.00001 -0.00043 -0.00138 -0.00181 -2.92530 D39 -0.25647 0.00003 0.00171 0.00331 0.00502 -0.25145 D40 -1.26174 0.00005 0.00015 0.00128 0.00143 -1.26031 D41 0.48996 0.00010 -0.00068 -0.00013 -0.00081 0.48915 D42 -3.12620 0.00012 0.00145 0.00456 0.00602 -3.12018 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.009240 0.001800 NO RMS Displacement 0.002340 0.001200 NO Predicted change in Energy=-1.446801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.398282 0.537040 0.008914 2 1 0 -6.009323 0.537686 -0.994338 3 6 0 -6.781724 1.745991 0.558761 4 1 0 -6.481013 2.666924 0.094556 5 1 0 -6.982735 1.812601 1.610632 6 6 0 -6.782193 -0.670470 0.557138 7 1 0 -6.985988 -0.737970 1.608261 8 1 0 -6.486278 -1.592333 0.091806 9 6 0 -9.293046 0.538129 0.546523 10 1 0 -9.682002 0.539090 1.549775 11 6 0 -8.910039 -0.669681 -0.001673 12 1 0 -9.206643 -1.591311 0.463681 13 1 0 -8.706295 -0.737358 -1.052794 14 6 0 -8.908700 1.746780 -0.003354 15 1 0 -8.707641 1.813214 -1.055227 16 1 0 -9.208721 2.667949 0.460829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076013 0.000000 3 C 1.382361 2.113935 0.000000 4 H 2.133209 2.437588 1.074258 0.000000 5 H 2.129352 3.059216 1.072975 1.811099 0.000000 6 C 1.380586 2.112829 2.416462 3.382734 2.704756 7 H 2.128135 3.058544 2.704299 3.760266 2.550574 8 H 2.132802 2.438068 3.383747 4.259261 3.761233 9 C 2.944262 3.627269 2.786721 3.555779 2.845020 10 H 3.627268 4.467783 3.293984 4.109948 2.985226 11 C 2.786613 3.295037 3.267917 4.128239 3.532103 12 H 3.552968 4.108686 4.126361 5.069307 4.224675 13 H 2.842224 2.983758 3.531020 4.225805 4.070232 14 C 2.786722 3.293986 2.200000 2.598060 2.513687 15 H 2.845022 2.985229 2.513688 2.647393 3.175232 16 H 3.555779 4.109948 2.598059 2.752190 2.647391 6 7 8 9 10 6 C 0.000000 7 H 1.072822 0.000000 8 H 1.074212 1.810879 0.000000 9 C 2.786612 2.842223 3.552968 0.000000 10 H 3.295035 2.983756 4.108685 1.076013 0.000000 11 C 2.200000 2.509686 2.595119 1.380586 2.112829 12 H 2.595118 2.639993 2.745665 2.132802 2.438068 13 H 2.509686 3.168702 2.639994 2.128135 3.058544 14 C 3.267917 3.531021 4.126362 1.382361 2.113935 15 H 3.532103 4.070232 4.224676 2.129352 3.059216 16 H 4.128239 4.225804 5.069307 2.133210 2.437588 11 12 13 14 15 11 C 0.000000 12 H 1.074212 0.000000 13 H 1.072822 1.810879 0.000000 14 C 2.416462 3.383747 2.704299 0.000000 15 H 2.704756 3.761233 2.550573 1.072975 0.000000 16 H 3.382734 4.259261 3.760266 1.074258 1.811099 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 1.440266 0.000354 0.304639 2 1 0 1.804208 -0.000449 1.317234 3 6 0 1.070134 -1.208446 -0.254579 4 1 0 1.358889 -2.129497 0.216925 5 1 0 0.895264 -1.274968 -1.311116 6 6 0 1.070530 1.208015 -0.252917 7 1 0 0.892907 1.275603 -1.308772 8 1 0 1.355150 2.129761 0.219634 9 6 0 -1.440265 0.000356 -0.304640 10 1 0 -1.804206 -0.000448 -1.317235 11 6 0 -1.070529 1.208016 0.252918 12 1 0 -1.355148 2.129763 -0.219634 13 1 0 -0.892906 1.275604 1.308773 14 6 0 -1.070136 -1.208446 0.254580 15 1 0 -0.895266 -1.274967 1.311117 16 1 0 -1.358890 -2.129496 -0.216925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603019 3.6646477 2.3299324 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7138424893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000094 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615181901 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0022 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 0.000089655 0.000559867 0.000085616 2 1 -0.000034421 0.000000879 0.000001284 3 6 -0.011257826 -0.000546638 -0.003208265 4 1 0.000016508 -0.000011028 0.000021656 5 1 0.000020125 0.000009276 -0.000045448 6 6 -0.010824979 -0.000062765 -0.002580312 7 1 0.000133932 -0.000005977 0.000070886 8 1 0.000179627 0.000064436 -0.000015207 9 6 -0.000089258 0.000560299 -0.000085677 10 1 0.000034392 0.000000820 -0.000001386 11 6 0.010825050 -0.000070838 0.002580292 12 1 -0.000179603 0.000064515 0.000015225 13 1 -0.000133996 -0.000005858 -0.000070859 14 6 0.011257595 -0.000555385 0.003208196 15 1 -0.000020176 0.000009308 0.000045621 16 1 -0.000016625 -0.000010910 -0.000021622 ------------------------------------------------------------------- Cartesian Forces: Max 0.011257826 RMS 0.003301320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011661672 RMS 0.001693647 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= -1.88D-05 DEPred=-1.45D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 1.1463D+00 6.5458D-02 Trust test= 1.30D+00 RLast= 2.18D-02 DXMaxT set to 6.82D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00775 0.01669 0.02272 0.02305 0.03464 Eigenvalues --- 0.03604 0.04089 0.04596 0.05952 0.06031 Eigenvalues --- 0.06299 0.06623 0.07088 0.07262 0.07868 Eigenvalues --- 0.07985 0.08005 0.08351 0.08948 0.09054 Eigenvalues --- 0.11136 0.15165 0.15166 0.15461 0.16896 Eigenvalues --- 0.22054 0.33490 0.34123 0.34865 0.35046 Eigenvalues --- 0.35954 0.36482 0.36500 0.36502 0.36586 Eigenvalues --- 0.36698 0.37398 0.43353 0.47443 0.60835 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.95244065D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47464 -0.53558 0.06094 Iteration 1 RMS(Cart)= 0.00115920 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00001 0.00006 -0.00013 -0.00007 2.03330 R2 2.61228 -0.00057 -0.00152 -0.00041 -0.00192 2.61036 R3 2.60893 0.00008 0.00099 0.00036 0.00135 2.61028 R4 2.03005 -0.00001 -0.00028 0.00037 0.00009 2.03014 R5 2.02763 -0.00005 -0.00008 -0.00006 -0.00015 2.02748 R6 4.15740 -0.01166 0.00000 0.00000 0.00000 4.15740 R7 2.02734 0.00004 0.00020 -0.00004 0.00016 2.02750 R8 2.02997 0.00000 -0.00008 0.00015 0.00006 2.03003 R9 4.15740 -0.01075 0.00000 0.00000 0.00000 4.15740 R10 2.03337 -0.00001 0.00006 -0.00013 -0.00007 2.03330 R11 2.60893 0.00008 0.00099 0.00036 0.00135 2.61028 R12 2.61228 -0.00057 -0.00152 -0.00041 -0.00192 2.61036 R13 2.02997 0.00000 -0.00008 0.00015 0.00006 2.03003 R14 2.02734 0.00004 0.00020 -0.00004 0.00016 2.02750 R15 2.02763 -0.00005 -0.00008 -0.00006 -0.00015 2.02748 R16 2.03005 -0.00001 -0.00028 0.00037 0.00009 2.03014 A1 2.06077 0.00003 0.00078 -0.00038 0.00040 2.06117 A2 2.06155 0.00003 -0.00032 0.00006 -0.00026 2.06129 A3 2.12920 -0.00006 -0.00058 0.00029 -0.00029 2.12892 A4 2.09464 -0.00004 0.00020 0.00027 0.00048 2.09511 A5 2.09000 0.00001 0.00092 -0.00053 0.00039 2.09039 A6 1.73844 0.00016 0.00054 0.00001 0.00055 1.73899 A7 2.00737 0.00000 -0.00006 -0.00019 -0.00025 2.00712 A8 1.73140 -0.00004 -0.00181 0.00077 -0.00104 1.73036 A9 1.64019 -0.00006 -0.00116 0.00021 -0.00095 1.63924 A10 2.09084 0.00002 -0.00043 0.00005 -0.00038 2.09045 A11 2.09668 -0.00009 -0.00080 -0.00064 -0.00145 2.09523 A12 1.73937 -0.00013 0.00031 -0.00049 -0.00018 1.73920 A13 2.00728 0.00001 -0.00009 -0.00006 -0.00016 2.00712 A14 1.63600 0.00014 0.00164 0.00100 0.00265 1.63865 A15 1.72816 0.00015 0.00111 0.00105 0.00216 1.73032 A16 2.06155 0.00003 -0.00032 0.00006 -0.00026 2.06129 A17 2.06077 0.00003 0.00078 -0.00038 0.00040 2.06117 A18 2.12920 -0.00006 -0.00058 0.00029 -0.00029 2.12892 A19 1.73937 -0.00013 0.00031 -0.00049 -0.00018 1.73920 A20 1.72816 0.00015 0.00111 0.00105 0.00216 1.73032 A21 1.63600 0.00014 0.00164 0.00101 0.00264 1.63865 A22 2.09668 -0.00009 -0.00080 -0.00064 -0.00145 2.09523 A23 2.09084 0.00002 -0.00043 0.00005 -0.00038 2.09045 A24 2.00728 0.00001 -0.00009 -0.00006 -0.00016 2.00712 A25 1.73844 0.00016 0.00054 0.00001 0.00055 1.73899 A26 1.64019 -0.00006 -0.00116 0.00021 -0.00095 1.63924 A27 1.73140 -0.00004 -0.00180 0.00077 -0.00104 1.73036 A28 2.09000 0.00001 0.00092 -0.00053 0.00039 2.09039 A29 2.09464 -0.00004 0.00020 0.00027 0.00047 2.09511 A30 2.00737 0.00000 -0.00006 -0.00019 -0.00025 2.00712 D1 -0.25145 -0.00004 0.00183 -0.00105 0.00078 -0.25066 D2 -2.92530 0.00003 -0.00072 0.00009 -0.00063 -2.92593 D3 1.60843 0.00000 0.00007 -0.00002 0.00005 1.60848 D4 -3.12018 -0.00003 0.00238 -0.00096 0.00143 -3.11875 D5 0.48915 0.00004 -0.00016 0.00018 0.00001 0.48917 D6 -1.26031 0.00001 0.00063 0.00007 0.00070 -1.25961 D7 2.92829 -0.00006 -0.00221 0.00002 -0.00218 2.92611 D8 0.24769 0.00009 0.00107 0.00165 0.00272 0.25041 D9 -1.60959 0.00003 -0.00019 0.00093 0.00074 -1.60886 D10 -0.48627 -0.00008 -0.00260 -0.00013 -0.00273 -0.48901 D11 3.11631 0.00007 0.00068 0.00150 0.00217 3.11848 D12 1.25903 0.00001 -0.00059 0.00078 0.00019 1.25922 D13 0.96050 0.00004 0.00071 -0.00103 -0.00032 0.96018 D14 -1.15273 0.00001 -0.00006 -0.00053 -0.00060 -1.15333 D15 3.10334 0.00002 0.00053 -0.00050 0.00003 3.10336 D16 3.10334 0.00002 0.00053 -0.00050 0.00003 3.10336 D17 0.99010 0.00000 -0.00024 -0.00001 -0.00024 0.98986 D18 -1.03701 0.00001 0.00036 0.00002 0.00038 -1.03663 D19 -1.15273 0.00001 -0.00006 -0.00053 -0.00060 -1.15333 D20 3.01722 -0.00001 -0.00083 -0.00004 -0.00087 3.01635 D21 0.99010 0.00000 -0.00024 -0.00001 -0.00024 0.98986 D22 -0.95858 -0.00008 0.00003 -0.00072 -0.00069 -0.95927 D23 -3.10286 0.00001 0.00044 -0.00021 0.00023 -3.10263 D24 1.15468 -0.00005 0.00003 -0.00051 -0.00049 1.15420 D25 1.15468 -0.00005 0.00003 -0.00051 -0.00049 1.15420 D26 -0.98960 0.00003 0.00044 -0.00001 0.00043 -0.98917 D27 -3.01524 -0.00002 0.00003 -0.00031 -0.00028 -3.01552 D28 -3.10287 0.00001 0.00044 -0.00021 0.00023 -3.10263 D29 1.03603 0.00009 0.00085 0.00030 0.00115 1.03719 D30 -0.98960 0.00003 0.00044 -0.00001 0.00043 -0.98917 D31 -1.60959 0.00003 -0.00020 0.00093 0.00073 -1.60886 D32 0.24769 0.00009 0.00107 0.00165 0.00272 0.25041 D33 2.92829 -0.00006 -0.00221 0.00002 -0.00219 2.92611 D34 1.25903 0.00001 -0.00059 0.00078 0.00019 1.25922 D35 3.11631 0.00007 0.00068 0.00150 0.00217 3.11848 D36 -0.48627 -0.00008 -0.00260 -0.00013 -0.00273 -0.48901 D37 1.60842 0.00000 0.00007 -0.00002 0.00006 1.60848 D38 -2.92530 0.00003 -0.00072 0.00009 -0.00063 -2.92593 D39 -0.25145 -0.00004 0.00183 -0.00105 0.00078 -0.25066 D40 -1.26031 0.00001 0.00063 0.00007 0.00070 -1.25961 D41 0.48915 0.00004 -0.00016 0.00018 0.00002 0.48917 D42 -3.12018 -0.00003 0.00238 -0.00096 0.00143 -3.11875 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.004597 0.001800 NO RMS Displacement 0.001159 0.001200 YES Predicted change in Energy=-2.969417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.398029 0.537423 0.009088 2 1 0 -6.009193 0.537534 -0.994174 3 6 0 -6.781595 1.745473 0.558270 4 1 0 -6.482172 2.666700 0.093709 5 1 0 -6.983101 1.812546 1.609938 6 6 0 -6.782375 -0.670531 0.557829 7 1 0 -6.984084 -0.737873 1.609452 8 1 0 -6.483846 -1.591803 0.092919 9 6 0 -9.293299 0.538512 0.546348 10 1 0 -9.682136 0.538938 1.549610 11 6 0 -8.909857 -0.669742 -0.002364 12 1 0 -9.209076 -1.590779 0.462568 13 1 0 -8.708197 -0.737260 -1.053985 14 6 0 -8.908830 1.746262 -0.002863 15 1 0 -8.707273 1.813158 -1.054532 16 1 0 -9.207563 2.667723 0.461676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075978 0.000000 3 C 1.381343 2.113246 0.000000 4 H 2.132618 2.437324 1.074304 0.000000 5 H 2.128607 3.058685 1.072897 1.810927 0.000000 6 C 1.381300 2.113278 2.416004 3.382697 2.704236 7 H 2.128616 3.058749 2.704254 3.760386 2.550419 8 H 2.132603 2.437446 3.382694 4.258503 3.760345 9 C 2.944696 3.627474 2.786675 3.554785 2.844539 10 H 3.627474 4.467813 3.294180 4.109354 2.985048 11 C 2.786872 3.294701 3.267580 4.127315 3.531807 12 H 3.554837 4.109874 4.127033 5.069338 4.225404 13 H 2.844612 2.985515 3.532015 4.226030 4.071112 14 C 2.786674 3.294179 2.200000 2.597152 2.512758 15 H 2.844538 2.985046 2.512758 2.645385 3.173668 16 H 3.554785 4.109353 2.597152 2.750119 2.645386 6 7 8 9 10 6 C 0.000000 7 H 1.072908 0.000000 8 H 1.074245 1.810886 0.000000 9 C 2.786872 2.844613 3.554837 0.000000 10 H 3.294702 2.985517 4.109874 1.075978 0.000000 11 C 2.200000 2.512209 2.597076 1.381300 2.113278 12 H 2.597077 2.644500 2.750185 2.132603 2.437445 13 H 2.512208 3.172769 2.644498 2.128616 3.058749 14 C 3.267579 3.532015 4.127033 1.381343 2.113246 15 H 3.531806 4.071112 4.225403 2.128607 3.058685 16 H 4.127315 4.226030 5.069337 2.132618 2.437324 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 H 1.072908 1.810886 0.000000 14 C 2.416004 3.382694 2.704255 0.000000 15 H 2.704236 3.760345 2.550419 1.072897 0.000000 16 H 3.382697 4.258503 3.760387 1.074304 1.810927 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 1.440471 -0.000070 0.304717 2 1 0 1.804119 -0.000338 1.317381 3 6 0 1.070296 -1.207970 -0.253904 4 1 0 1.357674 -2.129314 0.217974 5 1 0 0.895105 -1.274955 -1.310279 6 6 0 1.070407 1.208034 -0.253431 7 1 0 0.895061 1.275464 -1.309764 8 1 0 1.357570 2.129189 0.218813 9 6 0 -1.440471 -0.000071 -0.304716 10 1 0 -1.804120 -0.000339 -1.317380 11 6 0 -1.070408 1.208033 0.253431 12 1 0 -1.357573 2.129188 -0.218813 13 1 0 -0.895061 1.275463 1.309764 14 6 0 -1.070295 -1.207971 0.253904 15 1 0 -0.895103 -1.274955 1.310279 16 1 0 -1.357672 -2.129315 -0.217974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616515 3.6638440 2.3299811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7192242625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section c\TSBondmodify_TCset.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185199 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0022 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 -0.000001566 -0.000005692 0.000002363 2 1 -0.000020170 -0.000006954 -0.000018252 3 6 -0.010940374 0.000016581 -0.002920118 4 1 0.000025981 -0.000041949 0.000024477 5 1 -0.000015491 -0.000000997 0.000005580 6 6 -0.010938855 0.000030334 -0.002846943 7 1 0.000014616 0.000006952 0.000000844 8 1 0.000043781 0.000009800 0.000003035 9 6 0.000001543 -0.000005696 -0.000002333 10 1 0.000020175 -0.000006955 0.000018257 11 6 0.010938889 0.000022264 0.002847012 12 1 -0.000043733 0.000009813 -0.000003059 13 1 -0.000014663 0.000006956 -0.000000889 14 6 0.010940430 0.000008443 0.002920089 15 1 0.000015469 -0.000000982 -0.000005589 16 1 -0.000026031 -0.000041919 -0.000024474 ------------------------------------------------------------------- Cartesian Forces: Max 0.010940430 RMS 0.003265928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011315347 RMS 0.001701824 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= -3.30D-06 DEPred=-2.97D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 1.1463D+00 3.1002D-02 Trust test= 1.11D+00 RLast= 1.03D-02 DXMaxT set to 6.82D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00774 0.01686 0.02272 0.02297 0.03465 Eigenvalues --- 0.03484 0.04165 0.04596 0.05884 0.05957 Eigenvalues --- 0.06032 0.06599 0.06940 0.07260 0.07857 Eigenvalues --- 0.07991 0.07993 0.08234 0.08951 0.09135 Eigenvalues --- 0.11139 0.15163 0.15196 0.15390 0.16895 Eigenvalues --- 0.22054 0.33897 0.34123 0.34988 0.35046 Eigenvalues --- 0.36164 0.36482 0.36500 0.36535 0.36601 Eigenvalues --- 0.36698 0.37627 0.43355 0.47443 0.58052 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.11503963D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19676 -0.26403 0.05462 0.01265 Iteration 1 RMS(Cart)= 0.00029694 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00001 -0.00002 0.00005 0.00003 2.03333 R2 2.61036 -0.00003 -0.00016 0.00007 -0.00008 2.61028 R3 2.61028 -0.00003 -0.00002 0.00003 0.00001 2.61029 R4 2.03014 -0.00004 0.00001 -0.00010 -0.00009 2.03005 R5 2.02748 0.00001 -0.00004 0.00008 0.00005 2.02753 R6 4.15740 -0.01132 0.00000 0.00000 0.00000 4.15740 R7 2.02750 0.00000 0.00001 -0.00002 -0.00001 2.02749 R8 2.03003 0.00000 0.00001 0.00000 0.00002 2.03005 R9 4.15740 -0.01126 0.00000 0.00000 0.00000 4.15740 R10 2.03330 0.00001 -0.00002 0.00005 0.00003 2.03333 R11 2.61028 -0.00003 -0.00002 0.00003 0.00001 2.61029 R12 2.61036 -0.00003 -0.00016 0.00007 -0.00008 2.61028 R13 2.03003 0.00000 0.00001 0.00000 0.00002 2.03005 R14 2.02750 0.00000 0.00001 -0.00002 -0.00001 2.02749 R15 2.02748 0.00001 -0.00004 0.00008 0.00005 2.02753 R16 2.03014 -0.00004 0.00001 -0.00010 -0.00009 2.03005 A1 2.06117 0.00001 -0.00003 0.00014 0.00010 2.06128 A2 2.06129 0.00000 0.00006 -0.00011 -0.00005 2.06124 A3 2.12892 -0.00001 -0.00005 -0.00003 -0.00007 2.12884 A4 2.09511 -0.00001 -0.00001 -0.00008 -0.00009 2.09502 A5 2.09039 0.00000 -0.00008 0.00009 0.00001 2.09041 A6 1.73899 0.00000 0.00003 -0.00004 -0.00001 1.73897 A7 2.00712 0.00000 -0.00005 0.00004 -0.00001 2.00711 A8 1.73036 0.00002 0.00020 0.00013 0.00033 1.73069 A9 1.63924 -0.00001 0.00006 -0.00019 -0.00013 1.63911 A10 2.09045 0.00000 0.00005 -0.00012 -0.00007 2.09039 A11 2.09523 -0.00002 -0.00023 0.00001 -0.00022 2.09501 A12 1.73920 -0.00001 -0.00008 -0.00008 -0.00016 1.73904 A13 2.00712 0.00000 0.00002 0.00000 0.00001 2.00713 A14 1.63865 0.00001 0.00023 0.00014 0.00037 1.63902 A15 1.73032 0.00003 0.00025 0.00020 0.00045 1.73076 A16 2.06129 0.00000 0.00006 -0.00011 -0.00005 2.06124 A17 2.06117 0.00001 -0.00003 0.00014 0.00010 2.06128 A18 2.12892 -0.00001 -0.00005 -0.00003 -0.00007 2.12884 A19 1.73920 -0.00001 -0.00008 -0.00008 -0.00016 1.73904 A20 1.73032 0.00003 0.00025 0.00020 0.00045 1.73076 A21 1.63865 0.00001 0.00023 0.00014 0.00037 1.63902 A22 2.09523 -0.00002 -0.00023 0.00001 -0.00022 2.09501 A23 2.09045 0.00000 0.00004 -0.00012 -0.00007 2.09039 A24 2.00712 0.00000 0.00002 0.00000 0.00001 2.00713 A25 1.73899 0.00000 0.00003 -0.00004 -0.00001 1.73897 A26 1.63924 -0.00001 0.00006 -0.00019 -0.00013 1.63911 A27 1.73036 0.00002 0.00020 0.00013 0.00033 1.73069 A28 2.09039 0.00000 -0.00008 0.00009 0.00001 2.09041 A29 2.09511 -0.00001 -0.00001 -0.00008 -0.00009 2.09502 A30 2.00712 0.00000 -0.00005 0.00004 -0.00001 2.00711 D1 -0.25066 -0.00002 -0.00030 -0.00024 -0.00053 -0.25120 D2 -2.92593 -0.00001 0.00003 -0.00036 -0.00033 -2.92626 D3 1.60848 0.00000 -0.00005 -0.00013 -0.00018 1.60830 D4 -3.11875 -0.00003 -0.00022 -0.00020 -0.00042 -3.11917 D5 0.48917 -0.00001 0.00010 -0.00032 -0.00022 0.48895 D6 -1.25961 -0.00001 0.00003 -0.00009 -0.00006 -1.25967 D7 2.92611 -0.00001 0.00001 0.00010 0.00011 2.92621 D8 0.25041 0.00002 0.00042 0.00037 0.00078 0.25119 D9 -1.60886 0.00000 0.00025 0.00018 0.00043 -1.60843 D10 -0.48901 -0.00001 -0.00008 0.00010 0.00002 -0.48899 D11 3.11848 0.00003 0.00033 0.00037 0.00069 3.11917 D12 1.25922 0.00001 0.00016 0.00018 0.00034 1.25955 D13 0.96018 0.00000 -0.00014 -0.00003 -0.00017 0.96000 D14 -1.15333 0.00000 -0.00008 -0.00007 -0.00015 -1.15348 D15 3.10336 0.00000 -0.00008 -0.00009 -0.00017 3.10320 D16 3.10336 0.00000 -0.00008 -0.00009 -0.00017 3.10320 D17 0.98986 0.00000 -0.00002 -0.00013 -0.00015 0.98971 D18 -1.03663 -0.00001 -0.00002 -0.00015 -0.00017 -1.03680 D19 -1.15333 0.00000 -0.00008 -0.00007 -0.00015 -1.15348 D20 3.01635 0.00000 -0.00002 -0.00011 -0.00013 3.01622 D21 0.98986 0.00000 -0.00002 -0.00013 -0.00015 0.98971 D22 -0.95927 -0.00002 -0.00027 -0.00018 -0.00045 -0.95972 D23 -3.10263 0.00000 -0.00008 -0.00022 -0.00030 -3.10293 D24 1.15420 -0.00001 -0.00018 -0.00028 -0.00046 1.15374 D25 1.15420 -0.00001 -0.00018 -0.00028 -0.00046 1.15374 D26 -0.98917 0.00000 0.00001 -0.00032 -0.00031 -0.98948 D27 -3.01552 -0.00001 -0.00009 -0.00038 -0.00047 -3.01600 D28 -3.10263 0.00000 -0.00008 -0.00022 -0.00030 -3.10293 D29 1.03719 0.00001 0.00012 -0.00027 -0.00015 1.03704 D30 -0.98917 0.00000 0.00001 -0.00032 -0.00031 -0.98948 D31 -1.60886 0.00000 0.00025 0.00018 0.00043 -1.60843 D32 0.25041 0.00002 0.00042 0.00037 0.00078 0.25119 D33 2.92611 -0.00001 0.00001 0.00010 0.00011 2.92621 D34 1.25922 0.00001 0.00016 0.00018 0.00034 1.25955 D35 3.11848 0.00003 0.00033 0.00037 0.00069 3.11917 D36 -0.48901 -0.00001 -0.00008 0.00010 0.00002 -0.48899 D37 1.60848 0.00000 -0.00005 -0.00013 -0.00018 1.60830 D38 -2.92593 -0.00001 0.00003 -0.00036 -0.00033 -2.92626 D39 -0.25066 -0.00002 -0.00030 -0.00024 -0.00053 -0.25120 D40 -1.25961 -0.00001 0.00003 -0.00009 -0.00006 -1.25967 D41 0.48917 -0.00001 0.00010 -0.00032 -0.00022 0.48895 D42 -3.11875 -0.00003 -0.00022 -0.00020 -0.00042 -3.11917 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.066448D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0729 -DE/DX = 0.0 ! ! R6 R(3,14) 2.2 -DE/DX = -0.0113 ! ! R7 R(6,7) 1.0729 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.2 -DE/DX = -0.0113 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3813 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3813 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0729 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0729 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0966 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1031 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.9779 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.041 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.7706 -DE/DX = 0.0 ! ! A6 A(1,3,14) 99.6367 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.9996 -DE/DX = 0.0 ! ! A8 A(4,3,14) 99.1425 -DE/DX = 0.0 ! ! A9 A(5,3,14) 93.9214 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.7742 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.0478 -DE/DX = 0.0 ! ! A12 A(1,6,11) 99.6487 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.9995 -DE/DX = 0.0 ! ! A14 A(7,6,11) 93.8876 -DE/DX = 0.0 ! ! A15 A(8,6,11) 99.1398 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1031 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.0966 -DE/DX = 0.0 ! ! A18 A(11,9,14) 121.9779 -DE/DX = 0.0 ! ! A19 A(6,11,9) 99.6487 -DE/DX = 0.0 ! ! A20 A(6,11,12) 99.1398 -DE/DX = 0.0 ! ! A21 A(6,11,13) 93.8875 -DE/DX = 0.0 ! ! A22 A(9,11,12) 120.0478 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.7742 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.9995 -DE/DX = 0.0 ! ! A25 A(3,14,9) 99.6367 -DE/DX = 0.0 ! ! A26 A(3,14,15) 93.9214 -DE/DX = 0.0 ! ! A27 A(3,14,16) 99.1425 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.7706 -DE/DX = 0.0 ! ! A29 A(9,14,16) 120.041 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.9996 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -14.362 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -167.6434 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 92.1591 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -178.6915 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 28.0271 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -72.1704 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 167.6536 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 14.3473 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -92.1807 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -28.018 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 178.6758 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 72.1478 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 55.014 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.0809 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8097 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8097 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.7148 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.3946 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.0809 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.8242 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.7148 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9621 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.7678 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.1305 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.1305 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.6751 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.7768 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.7678 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.4265 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.6751 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -92.1808 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 14.3473 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 167.6536 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 72.1477 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 178.6758 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -28.0179 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 92.1591 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -167.6434 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -14.362 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -72.1704 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 28.0271 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -178.6915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.398029 0.537423 0.009088 2 1 0 -6.009193 0.537534 -0.994174 3 6 0 -6.781595 1.745473 0.558270 4 1 0 -6.482172 2.666700 0.093709 5 1 0 -6.983101 1.812546 1.609938 6 6 0 -6.782375 -0.670531 0.557829 7 1 0 -6.984084 -0.737873 1.609452 8 1 0 -6.483846 -1.591803 0.092919 9 6 0 -9.293299 0.538512 0.546348 10 1 0 -9.682136 0.538938 1.549610 11 6 0 -8.909857 -0.669742 -0.002364 12 1 0 -9.209076 -1.590779 0.462568 13 1 0 -8.708197 -0.737260 -1.053985 14 6 0 -8.908830 1.746262 -0.002863 15 1 0 -8.707273 1.813158 -1.054532 16 1 0 -9.207563 2.667723 0.461676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075978 0.000000 3 C 1.381343 2.113246 0.000000 4 H 2.132618 2.437324 1.074304 0.000000 5 H 2.128607 3.058685 1.072897 1.810927 0.000000 6 C 1.381300 2.113278 2.416004 3.382697 2.704236 7 H 2.128616 3.058749 2.704254 3.760386 2.550419 8 H 2.132603 2.437446 3.382694 4.258503 3.760345 9 C 2.944696 3.627474 2.786675 3.554785 2.844539 10 H 3.627474 4.467813 3.294180 4.109354 2.985048 11 C 2.786872 3.294701 3.267580 4.127315 3.531807 12 H 3.554837 4.109874 4.127033 5.069338 4.225404 13 H 2.844612 2.985515 3.532015 4.226030 4.071112 14 C 2.786674 3.294179 2.200000 2.597152 2.512758 15 H 2.844538 2.985046 2.512758 2.645385 3.173668 16 H 3.554785 4.109353 2.597152 2.750119 2.645386 6 7 8 9 10 6 C 0.000000 7 H 1.072908 0.000000 8 H 1.074245 1.810886 0.000000 9 C 2.786872 2.844613 3.554837 0.000000 10 H 3.294702 2.985517 4.109874 1.075978 0.000000 11 C 2.200000 2.512209 2.597076 1.381300 2.113278 12 H 2.597077 2.644500 2.750185 2.132603 2.437445 13 H 2.512208 3.172769 2.644498 2.128616 3.058749 14 C 3.267579 3.532015 4.127033 1.381343 2.113246 15 H 3.531806 4.071112 4.225403 2.128607 3.058685 16 H 4.127315 4.226030 5.069337 2.132618 2.437324 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 H 1.072908 1.810886 0.000000 14 C 2.416004 3.382694 2.704255 0.000000 15 H 2.704236 3.760345 2.550419 1.072897 0.000000 16 H 3.382697 4.258503 3.760387 1.074304 1.810927 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 1.440471 -0.000070 0.304717 2 1 0 1.804119 -0.000338 1.317381 3 6 0 1.070296 -1.207970 -0.253904 4 1 0 1.357674 -2.129314 0.217974 5 1 0 0.895105 -1.274955 -1.310279 6 6 0 1.070407 1.208034 -0.253431 7 1 0 0.895061 1.275464 -1.309764 8 1 0 1.357570 2.129189 0.218813 9 6 0 -1.440471 -0.000071 -0.304716 10 1 0 -1.804120 -0.000339 -1.317380 11 6 0 -1.070408 1.208033 0.253431 12 1 0 -1.357573 2.129188 -0.218813 13 1 0 -0.895061 1.275463 1.309764 14 6 0 -1.070295 -1.207971 0.253904 15 1 0 -0.895103 -1.274955 1.310279 16 1 0 -1.357672 -2.129315 -0.217974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616515 3.6638440 2.3299811 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03944 -0.94007 -0.87943 Alpha occ. eigenvalues -- -0.75814 -0.74719 -0.65313 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57887 -0.52962 -0.51247 -0.50425 -0.49624 Alpha occ. eigenvalues -- -0.47964 -0.30273 -0.30054 Alpha virt. eigenvalues -- 0.15804 0.16896 0.28177 0.28797 0.31312 Alpha virt. eigenvalues -- 0.31973 0.32725 0.32985 0.37700 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38746 0.41749 0.53958 0.53996 Alpha virt. eigenvalues -- 0.58237 0.58632 0.87529 0.88088 0.88581 Alpha virt. eigenvalues -- 0.93211 0.98206 0.99648 1.06220 1.07155 Alpha virt. eigenvalues -- 1.07218 1.08345 1.11639 1.13246 1.18319 Alpha virt. eigenvalues -- 1.24292 1.30015 1.30332 1.31628 1.33881 Alpha virt. eigenvalues -- 1.34740 1.38113 1.40393 1.41099 1.43294 Alpha virt. eigenvalues -- 1.46209 1.51042 1.60786 1.64792 1.65642 Alpha virt. eigenvalues -- 1.75808 1.86353 1.97246 2.23376 2.26220 Alpha virt. eigenvalues -- 2.66240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272702 0.405890 0.441265 -0.046097 -0.051660 0.441354 2 H 0.405890 0.464197 -0.040900 -0.002138 0.002195 -0.040893 3 C 0.441265 -0.040900 5.304111 0.389695 0.397099 -0.105999 4 H -0.046097 -0.002138 0.389695 0.470956 -0.023619 0.003064 5 H -0.051660 0.002195 0.397099 -0.023619 0.469691 0.000592 6 C 0.441354 -0.040893 -0.105999 0.003064 0.000592 5.304174 7 H -0.051655 0.002194 0.000592 -0.000016 0.001811 0.397108 8 H -0.046094 -0.002137 0.003063 -0.000058 -0.000016 0.389704 9 C -0.038443 0.000025 -0.036289 0.000513 -0.003744 -0.036272 10 H 0.000025 0.000003 0.000132 -0.000007 0.000265 0.000132 11 C -0.036272 0.000132 -0.016870 0.000124 0.000322 0.096318 12 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006588 13 H -0.003746 0.000265 0.000322 -0.000005 0.000002 -0.011863 14 C -0.036289 0.000132 0.096461 -0.006592 -0.011849 -0.016870 15 H -0.003744 0.000265 -0.011849 -0.000245 0.000523 0.000322 16 H 0.000513 -0.000007 -0.006592 -0.000047 -0.000245 0.000124 7 8 9 10 11 12 1 C -0.051655 -0.046094 -0.038443 0.000025 -0.036272 0.000513 2 H 0.002194 -0.002137 0.000025 0.000003 0.000132 -0.000007 3 C 0.000592 0.003063 -0.036289 0.000132 -0.016870 0.000124 4 H -0.000016 -0.000058 0.000513 -0.000007 0.000124 0.000000 5 H 0.001811 -0.000016 -0.003744 0.000265 0.000322 -0.000005 6 C 0.397108 0.389704 -0.036272 0.000132 0.096318 -0.006588 7 H 0.469676 -0.023620 -0.003746 0.000265 -0.011863 -0.000247 8 H -0.023620 0.470938 0.000513 -0.000007 -0.006588 -0.000047 9 C -0.003746 0.000513 5.272702 0.405890 0.441354 -0.046094 10 H 0.000265 -0.000007 0.405890 0.464197 -0.040893 -0.002137 11 C -0.011863 -0.006588 0.441354 -0.040893 5.304174 0.389704 12 H -0.000247 -0.000047 -0.046094 -0.002137 0.389704 0.470938 13 H 0.000524 -0.000247 -0.051655 0.002194 0.397108 -0.023620 14 C 0.000322 0.000124 0.441265 -0.040900 -0.105999 0.003063 15 H 0.000002 -0.000005 -0.051660 0.002195 0.000592 -0.000016 16 H -0.000005 0.000000 -0.046097 -0.002138 0.003064 -0.000058 13 14 15 16 1 C -0.003746 -0.036289 -0.003744 0.000513 2 H 0.000265 0.000132 0.000265 -0.000007 3 C 0.000322 0.096461 -0.011849 -0.006592 4 H -0.000005 -0.006592 -0.000245 -0.000047 5 H 0.000002 -0.011849 0.000523 -0.000245 6 C -0.011863 -0.016870 0.000322 0.000124 7 H 0.000524 0.000322 0.000002 -0.000005 8 H -0.000247 0.000124 -0.000005 0.000000 9 C -0.051655 0.441265 -0.051660 -0.046097 10 H 0.002194 -0.040900 0.002195 -0.002138 11 C 0.397108 -0.105999 0.000592 0.003064 12 H -0.023620 0.003063 -0.000016 -0.000058 13 H 0.469676 0.000592 0.001811 -0.000016 14 C 0.000592 5.304111 0.397099 0.389695 15 H 0.001811 0.397099 0.469691 -0.023619 16 H -0.000016 0.389695 -0.023619 0.470956 Mulliken charges: 1 1 C -0.248263 2 H 0.210785 3 C -0.414363 4 H 0.214473 5 H 0.218639 6 C -0.414407 7 H 0.218657 8 H 0.214478 9 C -0.248262 10 H 0.210785 11 C -0.414407 12 H 0.214478 13 H 0.218658 14 C -0.414363 15 H 0.218639 16 H 0.214473 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037478 3 C 0.018749 6 C 0.018729 9 C -0.037478 11 C 0.018729 14 C 0.018749 Electronic spatial extent (au): = 594.6637 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= -43.9791 YY= -35.6191 ZZ= -36.6095 XY= 0.0000 XZ= 1.9079 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2432 YY= 3.1168 ZZ= 2.1264 XY= 0.0000 XZ= 1.9079 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0048 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9192 YYYY= -307.7622 ZZZZ= -87.0813 XXXY= 0.0000 XXXZ= 13.5845 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.5977 ZZZY= 0.0000 XXYY= -116.4423 XXZZ= -78.7490 YYZZ= -68.7584 XXYZ= 0.0000 YYXZ= 4.1336 ZZXY= 0.0000 N-N= 2.277192242625D+02 E-N=-9.937109439290D+02 KE= 2.311156343444D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RHF|3-21G|C6H10|OI513|09-Dec-2015| 0||# opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-6.3980293562,0.5374228531,0.0090876262 |H,-6.0091925377,0.53753358,-0.9941742033|C,-6.7815946978,1.745473063, 0.5582704387|H,-6.4821722825,2.6666995431,0.0937090816|H,-6.9831005883 ,1.812545717,1.6099378058|C,-6.7823746047,-0.6705308823,0.5578292611|H ,-6.9840841012,-0.737872626,1.6094522903|H,-6.4838460924,-1.5918030023 ,0.0929189853|C,-9.2932989467,0.5385122363,0.5463482029|H,-9.682136481 4,0.5389378421,1.5496096708|C,-8.9098572718,-0.6697419755,-0.002364053 2|H,-9.209075663,-1.5907790515,0.4625684504|H,-8.7081970726,-0.7372601 157,-1.0539851633|C,-8.9088296734,1.7462619865,-0.0028633286|H,-8.7072 730167,1.8131584668,-1.0545321765|H,-9.2075628938,2.6677233854,0.46167 57518||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6151852|RMSD=6.503e- 009|RMSF=3.266e-003|Dipole=0.,0.0001011,0.|Quadrupole=-3.8238962,2.317 2582,1.506638,0.0022793,-1.5535307,0.0005717|PG=C01 [X(C6H10)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 16:08:01 2015.