Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6704. 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 01-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yqw13\Transition state Computation\anti2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=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 -0.75785 -0.14995 -0.34107 H -1.51591 -0.90161 -0.41356 H 0.25772 -0.39265 -0.5748 C -1.07958 1.1084 0.04574 H -0.32152 1.86006 0.11822 C -2.54123 1.4577 0.38212 H -3.15335 0.58902 0.25726 H -2.88275 2.23183 -0.27285 C -2.63035 1.94311 1.8409 H -2.01823 2.8118 1.96577 H -2.28883 1.16899 2.49588 C -4.09201 2.29241 2.17729 H -4.79858 1.51003 2.36042 C -4.48643 3.58732 2.24217 H -3.78442 4.37403 2.06002 H -5.50335 3.82383 2.47634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.16 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -119.84 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.16 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -179.84 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 60.16 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -59.84 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 76.11 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -103.89 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -163.89 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 16.11 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -43.89 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 136.11 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757849 -0.149948 -0.341072 2 1 0 -1.515905 -0.901611 -0.413558 3 1 0 0.257715 -0.392647 -0.574795 4 6 0 -1.079579 1.108398 0.045738 5 1 0 -0.321523 1.860060 0.118223 6 6 0 -2.541232 1.457703 0.382124 7 1 0 -3.153352 0.589016 0.257257 8 1 0 -2.882755 2.231826 -0.272854 9 6 0 -2.630353 1.943110 1.840903 10 1 0 -2.018233 2.811797 1.965770 11 1 0 -2.288831 1.168987 2.495881 12 6 0 -4.092007 2.292415 2.177290 13 1 0 -4.798577 1.510032 2.360419 14 6 0 -4.486432 3.587323 2.242165 15 1 0 -3.784422 4.374026 2.060016 16 1 0 -5.503353 3.823827 2.476341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.577305 2.313697 3.645731 2.148263 3.107111 8 H 3.192605 3.421477 4.103850 2.148263 2.617453 9 C 3.556428 3.796976 4.430835 2.514809 2.881878 10 H 3.960053 4.438798 4.680051 2.732977 2.682919 11 H 3.483074 3.653714 4.284000 2.732977 3.162458 12 C 4.839824 4.852895 5.805481 3.875581 4.317781 13 H 5.136251 4.928174 6.148314 4.398864 5.019359 14 C 5.877299 6.002285 6.803114 4.751422 4.984078 15 H 5.949093 6.252766 6.782498 4.694446 4.699175 16 H 6.800626 6.825029 7.763891 5.731594 6.022330 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732977 1.540000 2.148263 13 H 3.001998 2.824593 3.335489 2.271265 3.095262 14 C 3.432031 3.834946 3.276351 2.511867 2.601892 15 H 3.586890 4.239634 3.293069 2.699859 2.359844 16 H 4.331102 4.572838 4.118261 3.492135 3.664826 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.536431 1.070000 0.000000 14 C 3.277525 1.355200 2.103938 0.000000 15 H 3.563572 2.107479 3.053066 1.070000 0.000000 16 H 4.169138 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.952134 0.265010 0.026614 2 1 0 -2.894536 1.311255 -0.190079 3 1 0 -3.884711 -0.167401 0.323635 4 6 0 -1.847992 -0.514314 -0.073835 5 1 0 -1.905590 -1.560558 0.142858 6 6 0 -0.505779 0.108036 -0.501323 7 1 0 -0.636981 1.156103 -0.672328 8 1 0 -0.165997 -0.360406 -1.401329 9 6 0 0.536232 -0.103840 0.612643 10 1 0 0.667433 -1.151906 0.783648 11 1 0 0.196450 0.364603 1.512648 12 6 0 1.878445 0.518511 0.185154 13 1 0 2.009179 1.579917 0.220165 14 6 0 2.894580 -0.273523 -0.235226 15 1 0 2.769792 -1.335571 -0.272392 16 1 0 3.824851 0.164679 -0.530988 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6492503 1.3872397 1.3669075 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 212.4660667649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722561. 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) = -231.684207758 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17789 -11.17760 -11.16561 -11.16537 -11.16072 Alpha occ. eigenvalues -- -11.16057 -1.09400 -1.04163 -0.96916 -0.85967 Alpha occ. eigenvalues -- -0.76579 -0.75538 -0.66052 -0.63266 -0.60928 Alpha occ. eigenvalues -- -0.56036 -0.55773 -0.52838 -0.51000 -0.49012 Alpha occ. eigenvalues -- -0.45789 -0.36218 -0.34480 Alpha virt. eigenvalues -- 0.17628 0.18815 0.28231 0.29049 0.30444 Alpha virt. eigenvalues -- 0.32002 0.33493 0.34651 0.37130 0.37956 Alpha virt. eigenvalues -- 0.38582 0.38864 0.43672 0.49884 0.51802 Alpha virt. eigenvalues -- 0.57408 0.58567 0.86002 0.91704 0.93665 Alpha virt. eigenvalues -- 0.94570 0.98597 0.99222 1.00304 1.02744 Alpha virt. eigenvalues -- 1.08530 1.09706 1.10160 1.10332 1.11963 Alpha virt. eigenvalues -- 1.19125 1.22894 1.27198 1.30615 1.33074 Alpha virt. eigenvalues -- 1.36588 1.38478 1.39409 1.39915 1.40342 Alpha virt. eigenvalues -- 1.43299 1.46849 1.62215 1.66083 1.74011 Alpha virt. eigenvalues -- 1.77449 1.79498 1.98652 2.15573 2.22841 Alpha virt. eigenvalues -- 2.51442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212124 0.399720 0.393298 0.535856 -0.038257 -0.084451 2 H 0.399720 0.462668 -0.019059 -0.053078 0.001951 -0.002080 3 H 0.393298 -0.019059 0.466557 -0.051715 -0.001245 0.002733 4 C 0.535856 -0.053078 -0.051715 5.288741 0.397082 0.278255 5 H -0.038257 0.001951 -0.001245 0.397082 0.446563 -0.032003 6 C -0.084451 -0.002080 0.002733 0.278255 -0.032003 5.461497 7 H 0.001027 0.002126 0.000096 -0.046019 0.001704 0.393369 8 H 0.000776 0.000095 -0.000061 -0.045057 0.000061 0.382611 9 C 0.001633 0.000081 -0.000081 -0.086967 -0.000388 0.225177 10 H 0.000133 0.000002 0.000001 -0.000515 0.001252 -0.045921 11 H 0.000787 0.000051 -0.000009 0.000852 0.000257 -0.047443 12 C -0.000079 -0.000002 0.000001 0.005023 -0.000028 -0.088847 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 0.000403 14 C 0.000000 0.000000 0.000000 -0.000064 0.000002 0.000795 15 H 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000159 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000074 7 8 9 10 11 12 1 C 0.001027 0.000776 0.001633 0.000133 0.000787 -0.000079 2 H 0.002126 0.000095 0.000081 0.000002 0.000051 -0.000002 3 H 0.000096 -0.000061 -0.000081 0.000001 -0.000009 0.000001 4 C -0.046019 -0.045057 -0.086967 -0.000515 0.000852 0.005023 5 H 0.001704 0.000061 -0.000388 0.001252 0.000257 -0.000028 6 C 0.393369 0.382611 0.225177 -0.045921 -0.047443 -0.088847 7 H 0.489697 -0.021171 -0.045277 0.002966 -0.000918 -0.000131 8 H -0.021171 0.494222 -0.048406 -0.001004 0.003353 0.000378 9 C -0.045277 -0.048406 5.465429 0.393897 0.383513 0.281546 10 H 0.002966 -0.001004 0.393897 0.490528 -0.021629 -0.045381 11 H -0.000918 0.003353 0.383513 -0.021629 0.493118 -0.043034 12 C -0.000131 0.000378 0.281546 -0.045381 -0.043034 5.288928 13 H 0.000727 0.000143 -0.031472 0.001665 -0.000664 0.398206 14 C 0.000233 0.001604 -0.086825 0.000574 0.001858 0.531461 15 H 0.000003 0.000149 -0.002034 0.001921 0.000064 -0.053381 16 H 0.000000 -0.000013 0.002617 0.000075 -0.000055 -0.051187 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000064 -0.000004 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000403 0.000795 0.000159 -0.000074 7 H 0.000727 0.000233 0.000003 0.000000 8 H 0.000143 0.001604 0.000149 -0.000013 9 C -0.031472 -0.086825 -0.002034 0.002617 10 H 0.001665 0.000574 0.001921 0.000075 11 H -0.000664 0.001858 0.000064 -0.000055 12 C 0.398206 0.531461 -0.053381 -0.051187 13 H 0.446121 -0.039335 0.001980 -0.001297 14 C -0.039335 5.217148 0.399735 0.393754 15 H 0.001980 0.399735 0.463640 -0.019041 16 H -0.001297 0.393754 -0.019041 0.464903 Mulliken charges: 1 1 C -0.422568 2 H 0.207524 3 H 0.209483 4 C -0.222355 5 H 0.223049 6 C -0.444180 7 H 0.221568 8 H 0.232318 9 C -0.452443 10 H 0.221438 11 H 0.229898 12 C -0.223473 13 H 0.223555 14 C -0.420940 15 H 0.206808 16 H 0.210318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005560 4 C 0.000694 6 C 0.009706 9 C -0.001108 12 C 0.000082 14 C -0.003814 Electronic spatial extent (au): = 900.4099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0096 Y= 0.0170 Z= 0.0351 Tot= 0.0401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5081 YY= -35.8260 ZZ= -42.1557 XY= 0.2194 XZ= -1.5917 YZ= -0.2286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3449 YY= 3.3373 ZZ= -2.9924 XY= 0.2194 XZ= -1.5917 YZ= -0.2286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2089 YYY= 0.0670 ZZZ= 0.4388 XYY= 0.2869 XXY= 1.1362 XXZ= -1.4162 XZZ= 0.3853 YZZ= 0.0415 YYZ= 0.1969 XYZ= 2.0387 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1011.1091 YYYY= -95.7865 ZZZZ= -91.7726 XXXY= 6.8350 XXXZ= -35.2239 YYYX= -0.1306 YYYZ= -1.4880 ZZZX= -0.9120 ZZZY= 1.1978 XXYY= -180.9505 XXZZ= -214.6430 YYZZ= -33.8379 XXYZ= -4.1802 YYXZ= -0.2249 ZZXY= -0.3554 N-N= 2.124660667649D+02 E-N=-9.630041314160D+02 KE= 2.311183054776D+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 -0.004023560 0.051753792 0.015270851 2 1 0.001700222 -0.004014928 -0.001675835 3 1 0.000766382 -0.005793711 -0.001276716 4 6 -0.012989800 -0.055141666 -0.016972760 5 1 -0.000601208 0.004676326 0.001302808 6 6 0.033501995 0.002046281 0.005860914 7 1 -0.005092961 -0.007007118 -0.003627596 8 1 -0.005638455 0.007418301 -0.005253121 9 6 -0.033159678 -0.001811827 -0.003300582 10 1 0.005174093 0.007249369 0.003087824 11 1 0.005820554 -0.006830445 0.005505131 12 6 0.008099792 0.055725515 0.003033214 13 1 0.000781619 -0.004921367 -0.000879936 14 6 0.008367840 -0.053562196 -0.001452078 15 1 -0.001539575 0.004442836 0.001223080 16 1 -0.001167261 0.005770838 -0.000845199 ------------------------------------------------------------------- Cartesian Forces: Max 0.055725515 RMS 0.017905732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043119009 RMS 0.009007206 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.42546112D-02 EMin= 2.36824101D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03652767 RMS(Int)= 0.00105775 Iteration 2 RMS(Cart)= 0.00156058 RMS(Int)= 0.00014353 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00014352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00173 0.00000 0.00447 0.00447 2.02648 R2 2.02201 0.00232 0.00000 0.00600 0.00600 2.02801 R3 2.56096 -0.04283 0.00000 -0.07738 -0.07738 2.48358 R4 2.02201 0.00295 0.00000 0.00762 0.00762 2.02963 R5 2.91018 -0.01171 0.00000 -0.03911 -0.03911 2.87106 R6 2.02201 0.00903 0.00000 0.02335 0.02335 2.04536 R7 2.02201 0.01038 0.00000 0.02686 0.02686 2.04887 R8 2.91018 0.00839 0.00000 0.02801 0.02801 2.93819 R9 2.02201 0.00921 0.00000 0.02381 0.02381 2.04582 R10 2.02201 0.01017 0.00000 0.02631 0.02631 2.04831 R11 2.91018 -0.01188 0.00000 -0.03966 -0.03966 2.87052 R12 2.02201 0.00293 0.00000 0.00758 0.00758 2.02959 R13 2.56096 -0.04312 0.00000 -0.07790 -0.07790 2.48306 R14 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R15 2.02201 0.00220 0.00000 0.00569 0.00569 2.02770 A1 2.09241 -0.00662 0.00000 -0.03802 -0.03802 2.05440 A2 2.09836 0.00213 0.00000 0.01220 0.01220 2.11056 A3 2.09241 0.00450 0.00000 0.02582 0.02582 2.11823 A4 2.09836 -0.00412 0.00000 -0.01179 -0.01185 2.08651 A5 2.09241 0.01613 0.00000 0.06887 0.06882 2.16123 A6 2.09241 -0.01201 0.00000 -0.05708 -0.05714 2.03528 A7 1.91063 -0.00365 0.00000 -0.01656 -0.01682 1.89381 A8 1.91063 -0.00044 0.00000 0.00770 0.00776 1.91840 A9 1.91063 0.00787 0.00000 0.03917 0.03903 1.94966 A10 1.91063 0.00007 0.00000 -0.01789 -0.01796 1.89267 A11 1.91063 -0.00017 0.00000 0.00607 0.00604 1.91667 A12 1.91063 -0.00368 0.00000 -0.01850 -0.01875 1.89189 A13 1.91063 0.00006 0.00000 0.00689 0.00685 1.91748 A14 1.91063 -0.00334 0.00000 -0.01746 -0.01766 1.89297 A15 1.91063 0.00675 0.00000 0.03408 0.03395 1.94458 A16 1.91063 -0.00011 0.00000 -0.01774 -0.01779 1.89284 A17 1.91063 -0.00317 0.00000 -0.01391 -0.01414 1.89649 A18 1.91063 -0.00018 0.00000 0.00814 0.00821 1.91884 A19 2.09241 -0.01089 0.00000 -0.05249 -0.05264 2.03977 A20 2.09836 0.01358 0.00000 0.05799 0.05783 2.15618 A21 2.09241 -0.00270 0.00000 -0.00550 -0.00567 2.08674 A22 2.09836 0.00214 0.00000 0.01227 0.01227 2.11062 A23 2.09241 0.00443 0.00000 0.02543 0.02543 2.11785 A24 2.09241 -0.00657 0.00000 -0.03770 -0.03770 2.05471 D1 3.14159 0.00001 0.00000 -0.00319 -0.00333 3.13826 D2 0.00000 0.00054 0.00000 0.01656 0.01670 0.01670 D3 0.00000 0.00006 0.00000 -0.00203 -0.00217 -0.00217 D4 3.14159 0.00058 0.00000 0.01772 0.01786 -3.12374 D5 0.00279 -0.00211 0.00000 -0.04139 -0.04122 -0.03842 D6 -2.09160 0.00030 0.00000 -0.01406 -0.01383 -2.10543 D7 2.09719 0.00026 0.00000 -0.02011 -0.02023 2.07695 D8 -3.13880 -0.00159 0.00000 -0.02171 -0.02173 3.12266 D9 1.04999 0.00082 0.00000 0.00562 0.00566 1.05565 D10 -1.04440 0.00079 0.00000 -0.00043 -0.00074 -1.04515 D11 1.04720 -0.00018 0.00000 -0.00507 -0.00530 1.04190 D12 -1.04720 0.00196 0.00000 0.02313 0.02290 -1.02430 D13 -3.14159 0.00010 0.00000 0.00299 0.00297 -3.13863 D14 3.14159 0.00007 0.00000 0.00236 0.00237 -3.13923 D15 1.04720 0.00221 0.00000 0.03056 0.03057 1.07776 D16 -1.04720 0.00035 0.00000 0.01041 0.01063 -1.03656 D17 -1.04720 -0.00220 0.00000 -0.02716 -0.02715 -1.07435 D18 3.14159 -0.00006 0.00000 0.00104 0.00105 -3.14054 D19 1.04720 -0.00192 0.00000 -0.01911 -0.01888 1.02832 D20 1.32837 -0.00149 0.00000 -0.03813 -0.03778 1.29059 D21 -1.81322 -0.00059 0.00000 -0.00402 -0.00403 -1.81725 D22 -2.86042 0.00077 0.00000 -0.01734 -0.01722 -2.87764 D23 0.28117 0.00167 0.00000 0.01677 0.01654 0.29771 D24 -0.76603 -0.00142 0.00000 -0.04260 -0.04254 -0.80857 D25 2.37557 -0.00051 0.00000 -0.00849 -0.00879 2.36678 D26 0.00000 -0.00126 0.00000 -0.03686 -0.03711 -0.03711 D27 3.14159 -0.00130 0.00000 -0.03773 -0.03798 3.10361 D28 3.14159 -0.00036 0.00000 -0.00275 -0.00249 3.13910 D29 0.00000 -0.00040 0.00000 -0.00362 -0.00337 -0.00337 Item Value Threshold Converged? Maximum Force 0.043119 0.000450 NO RMS Force 0.009007 0.000300 NO Maximum Displacement 0.115113 0.001800 NO RMS Displacement 0.036045 0.001200 NO Predicted change in Energy=-7.519300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744652 -0.150960 -0.338864 2 1 0 -1.466748 -0.939703 -0.419086 3 1 0 0.278241 -0.386242 -0.562560 4 6 0 -1.104708 1.060221 0.022606 5 1 0 -0.362556 1.832851 0.098792 6 6 0 -2.530824 1.449413 0.373322 7 1 0 -3.167029 0.584933 0.233999 8 1 0 -2.872283 2.236892 -0.289098 9 6 0 -2.644627 1.956991 1.838548 10 1 0 -2.010353 2.823160 1.978099 11 1 0 -2.302466 1.170804 2.501663 12 6 0 -4.073472 2.340261 2.183374 13 1 0 -4.768869 1.535820 2.334379 14 6 0 -4.492080 3.583061 2.265592 15 1 0 -3.815982 4.403348 2.120931 16 1 0 -5.518281 3.813464 2.478151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072368 0.000000 3 H 1.073177 1.836271 0.000000 4 C 1.314253 2.079870 2.084999 0.000000 5 H 2.067135 3.028942 2.402577 1.074035 0.000000 6 C 2.501762 2.732772 3.483726 1.519301 2.218958 7 H 2.595692 2.375287 3.667093 2.126911 3.072563 8 H 3.198614 3.476087 4.108700 2.146167 2.571466 9 C 3.576938 3.856831 4.449631 2.544246 2.872283 10 H 3.976897 4.494568 4.689656 2.784259 2.688446 11 H 3.498919 3.699113 4.298128 2.755463 3.158377 12 C 4.863015 4.932137 5.823348 3.888570 4.286472 13 H 5.117204 4.961228 6.128613 4.358504 4.949916 14 C 5.896552 6.067580 6.819807 4.782258 4.981087 15 H 6.018753 6.365436 6.848646 4.788577 4.756327 16 H 6.814672 6.884874 7.777089 5.752362 6.013790 6 7 8 9 10 6 C 0.000000 7 H 1.082356 0.000000 8 H 1.084213 1.757690 0.000000 9 C 1.554822 2.174861 2.158019 0.000000 10 H 2.175634 3.064220 2.495359 1.082602 0.000000 11 H 2.158612 2.496600 3.041312 1.083921 1.757763 12 C 2.539619 2.775406 2.750756 1.519013 2.128801 13 H 2.976921 2.807432 3.312276 2.221630 3.064897 14 C 3.461165 3.856410 3.310944 2.497910 2.611335 15 H 3.664901 4.308358 3.375254 2.726990 2.403683 16 H 4.352464 4.581268 4.140598 3.480441 3.679173 11 12 13 14 15 11 H 0.000000 12 C 2.146020 0.000000 13 H 2.498872 1.074013 0.000000 14 C 3.266362 1.313980 2.067012 0.000000 15 H 3.589572 2.080031 3.029236 1.072804 0.000000 16 H 4.162411 2.084392 2.402072 1.073012 1.836680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961854 0.240711 0.047535 2 1 0 -2.959205 1.298009 -0.131590 3 1 0 -3.887046 -0.212043 0.348767 4 6 0 -1.866852 -0.471574 -0.096974 5 1 0 -1.893898 -1.528640 0.091257 6 6 0 -0.523720 0.114054 -0.498610 7 1 0 -0.649818 1.174738 -0.673371 8 1 0 -0.180034 -0.346557 -1.417977 9 6 0 0.554544 -0.114979 0.597914 10 1 0 0.682990 -1.175806 0.771625 11 1 0 0.211452 0.344233 1.517858 12 6 0 1.893304 0.476578 0.191488 13 1 0 1.982703 1.546221 0.228574 14 6 0 2.908204 -0.244596 -0.228547 15 1 0 2.843677 -1.314562 -0.272343 16 1 0 3.827420 0.213246 -0.539637 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3706664 1.3714272 1.3563451 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1027121302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yqw13\Transition state Computation\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011954 -0.000809 -0.001023 Ang= -1.38 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=4722461. 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) = -231.691788271 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 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 0.001285431 0.001027579 0.000456642 2 1 0.001032316 -0.002921170 -0.000841810 3 1 -0.000663895 -0.001990409 -0.000759920 4 6 -0.005896262 0.001715830 0.002687263 5 1 0.000067247 0.002610586 0.000279928 6 6 0.007405457 0.000291413 0.000330308 7 1 -0.002997506 0.000482242 0.000150035 8 1 -0.000872689 0.000124319 -0.000408472 9 6 -0.006790384 -0.001311721 0.000659463 10 1 0.002687383 -0.000324187 -0.000773536 11 1 0.001184758 0.000313361 0.000636538 12 6 0.005462985 -0.001994776 -0.002927574 13 1 0.000167049 -0.002465385 -0.000544991 14 6 -0.001291548 -0.000692684 0.000481705 15 1 -0.001274071 0.002822635 0.000229666 16 1 0.000493727 0.002312366 0.000344754 ------------------------------------------------------------------- Cartesian Forces: Max 0.007405457 RMS 0.002326835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004927817 RMS 0.001735322 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.58D-03 DEPred=-7.52D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0360D-01 Trust test= 1.01D+00 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01247 0.01261 Eigenvalues --- 0.02680 0.02681 0.02681 0.02700 0.04084 Eigenvalues --- 0.04113 0.05305 0.05352 0.08982 0.09031 Eigenvalues --- 0.12626 0.12801 0.14606 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16036 0.20815 0.21988 Eigenvalues --- 0.22001 0.22664 0.27639 0.28519 0.28815 Eigenvalues --- 0.36690 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37415 Eigenvalues --- 0.53926 0.61795 RFO step: Lambda=-1.23750065D-03 EMin= 2.36459220D-03 Quartic linear search produced a step of 0.04057. Iteration 1 RMS(Cart)= 0.05893086 RMS(Int)= 0.00164170 Iteration 2 RMS(Cart)= 0.00237979 RMS(Int)= 0.00003862 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00003855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02648 0.00152 0.00018 0.00436 0.00454 2.03102 R2 2.02801 -0.00004 0.00024 0.00008 0.00032 2.02833 R3 2.48358 0.00435 -0.00314 0.00590 0.00277 2.48634 R4 2.02963 0.00194 0.00031 0.00564 0.00595 2.03558 R5 2.87106 -0.00445 -0.00159 -0.01731 -0.01890 2.85217 R6 2.04536 0.00136 0.00095 0.00449 0.00544 2.05079 R7 2.04887 0.00061 0.00109 0.00253 0.00362 2.05249 R8 2.93819 -0.00227 0.00114 -0.00741 -0.00627 2.93192 R9 2.04582 0.00122 0.00097 0.00411 0.00508 2.05090 R10 2.04831 0.00054 0.00107 0.00230 0.00336 2.05168 R11 2.87052 -0.00390 -0.00161 -0.01532 -0.01693 2.85359 R12 2.02959 0.00166 0.00031 0.00486 0.00516 2.03475 R13 2.48306 0.00493 -0.00316 0.00700 0.00384 2.48691 R14 2.02731 0.00132 0.00021 0.00385 0.00406 2.03137 R15 2.02770 0.00009 0.00023 0.00043 0.00066 2.02836 A1 2.05440 -0.00340 -0.00154 -0.02290 -0.02445 2.02994 A2 2.11056 0.00233 0.00049 0.01536 0.01584 2.12639 A3 2.11823 0.00107 0.00105 0.00755 0.00859 2.12682 A4 2.08651 0.00035 -0.00048 0.00445 0.00393 2.09044 A5 2.16123 0.00280 0.00279 0.01513 0.01788 2.17911 A6 2.03528 -0.00314 -0.00232 -0.01929 -0.02165 2.01363 A7 1.89381 0.00243 -0.00068 0.02404 0.02335 1.91717 A8 1.91840 0.00041 0.00031 0.00176 0.00207 1.92046 A9 1.94966 -0.00186 0.00158 -0.00559 -0.00400 1.94566 A10 1.89267 -0.00086 -0.00073 -0.01115 -0.01198 1.88069 A11 1.91667 -0.00082 0.00024 -0.00774 -0.00753 1.90914 A12 1.89189 0.00071 -0.00076 -0.00174 -0.00253 1.88936 A13 1.91748 -0.00084 0.00028 -0.00911 -0.00885 1.90864 A14 1.89297 0.00070 -0.00072 -0.00098 -0.00171 1.89126 A15 1.94458 -0.00195 0.00138 -0.00629 -0.00490 1.93968 A16 1.89284 -0.00084 -0.00072 -0.01047 -0.01131 1.88154 A17 1.89649 0.00236 -0.00057 0.02243 0.02184 1.91833 A18 1.91884 0.00056 0.00033 0.00408 0.00440 1.92325 A19 2.03977 -0.00340 -0.00214 -0.02053 -0.02272 2.01705 A20 2.15618 0.00306 0.00235 0.01612 0.01841 2.17459 A21 2.08674 0.00035 -0.00023 0.00497 0.00469 2.09143 A22 2.11062 0.00221 0.00050 0.01457 0.01504 2.12567 A23 2.11785 0.00127 0.00103 0.00886 0.00987 2.12772 A24 2.05471 -0.00348 -0.00153 -0.02342 -0.02498 2.02974 D1 3.13826 0.00005 -0.00014 0.00682 0.00674 -3.13818 D2 0.01670 -0.00014 0.00068 -0.01037 -0.00975 0.00695 D3 -0.00217 -0.00021 -0.00009 -0.00289 -0.00292 -0.00509 D4 -3.12374 -0.00040 0.00072 -0.02007 -0.01941 3.14004 D5 -0.03842 0.00034 -0.00167 -0.03676 -0.03846 -0.07689 D6 -2.10543 -0.00029 -0.00056 -0.03854 -0.03916 -2.14459 D7 2.07695 -0.00024 -0.00082 -0.03389 -0.03475 2.04220 D8 3.12266 0.00012 -0.00088 -0.05372 -0.05455 3.06811 D9 1.05565 -0.00051 0.00023 -0.05550 -0.05525 1.00040 D10 -1.04515 -0.00046 -0.00003 -0.05085 -0.05084 -1.09599 D11 1.04190 -0.00122 -0.00022 -0.01579 -0.01599 1.02591 D12 -1.02430 -0.00014 0.00093 0.00268 0.00359 -1.02071 D13 -3.13863 -0.00008 0.00012 0.00219 0.00231 -3.13631 D14 -3.13923 0.00007 0.00010 0.00560 0.00570 -3.13353 D15 1.07776 0.00115 0.00124 0.02408 0.02527 1.10304 D16 -1.03656 0.00121 0.00043 0.02359 0.02400 -1.01257 D17 -1.07435 -0.00102 -0.00110 -0.01331 -0.01437 -1.08872 D18 -3.14054 0.00006 0.00004 0.00516 0.00521 -3.13533 D19 1.02832 0.00012 -0.00077 0.00467 0.00393 1.03225 D20 1.29059 0.00003 -0.00153 -0.08002 -0.08159 1.20900 D21 -1.81725 -0.00022 -0.00016 -0.09917 -0.09929 -1.91654 D22 -2.87764 -0.00068 -0.00070 -0.08049 -0.08126 -2.95890 D23 0.29771 -0.00093 0.00067 -0.09965 -0.09896 0.19875 D24 -0.80857 0.00004 -0.00173 -0.07743 -0.07918 -0.88775 D25 2.36678 -0.00021 -0.00036 -0.09659 -0.09687 2.26991 D26 -0.03711 0.00011 -0.00151 0.01059 0.00915 -0.02797 D27 3.10361 0.00048 -0.00154 0.02425 0.02278 3.12638 D28 3.13910 -0.00008 -0.00010 -0.00860 -0.00877 3.13033 D29 -0.00337 0.00029 -0.00014 0.00506 0.00486 0.00149 Item Value Threshold Converged? Maximum Force 0.004928 0.000450 NO RMS Force 0.001735 0.000300 NO Maximum Displacement 0.253776 0.001800 NO RMS Displacement 0.059013 0.001200 NO Predicted change in Energy=-6.862262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730524 -0.166656 -0.298479 2 1 0 -1.421514 -0.988791 -0.340357 3 1 0 0.292368 -0.392599 -0.532391 4 6 0 -1.118965 1.051174 0.013152 5 1 0 -0.398508 1.851441 0.042157 6 6 0 -2.536397 1.444473 0.351081 7 1 0 -3.195780 0.592129 0.222804 8 1 0 -2.874821 2.228942 -0.319555 9 6 0 -2.648864 1.968026 1.807244 10 1 0 -1.995413 2.825411 1.932718 11 1 0 -2.304934 1.187402 2.478872 12 6 0 -4.070944 2.352247 2.139404 13 1 0 -4.767314 1.534621 2.216458 14 6 0 -4.489645 3.587478 2.314861 15 1 0 -3.820034 4.426281 2.255223 16 1 0 -5.515400 3.812735 2.536654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074768 0.000000 3 H 1.073347 1.824750 0.000000 4 C 1.315717 2.092358 2.091401 0.000000 5 H 2.073398 3.042988 2.417257 1.077184 0.000000 6 C 2.505761 2.764385 3.486727 1.509302 2.198095 7 H 2.631535 2.442228 3.702321 2.137250 3.072984 8 H 3.215174 3.530771 4.116900 2.140295 2.530903 9 C 3.559630 3.855042 4.438163 2.529817 2.862381 10 H 3.940894 4.477094 4.654706 2.756957 2.659501 11 H 3.467840 3.669373 4.279028 2.739499 3.164330 12 C 4.842163 4.932669 5.806130 3.863666 4.258642 13 H 5.051230 4.909103 6.072127 4.289374 4.890238 14 C 5.920647 6.116032 6.842186 4.805433 4.991634 15 H 6.096026 6.466292 6.921289 4.869702 4.820197 16 H 6.838755 6.934822 7.799618 5.772601 6.020944 6 7 8 9 10 6 C 0.000000 7 H 1.085233 0.000000 8 H 1.086129 1.753946 0.000000 9 C 1.551505 2.168562 2.154624 0.000000 10 H 2.168232 3.058143 2.490355 1.085288 0.000000 11 H 2.155726 2.497559 3.039864 1.085701 1.754183 12 C 2.525270 2.745411 2.737223 1.510055 2.138792 13 H 2.909424 2.707889 3.239594 2.200710 3.070844 14 C 3.502011 3.875939 3.375415 2.503752 2.635901 15 H 3.763597 4.384192 3.514428 2.759590 2.448681 16 H 4.388605 4.594218 4.199879 3.485974 3.705382 11 12 13 14 15 11 H 0.000000 12 C 2.142637 0.000000 13 H 2.500548 1.076745 0.000000 14 C 3.249650 1.316014 2.073887 0.000000 15 H 3.582720 2.092364 3.043113 1.074953 0.000000 16 H 4.147627 2.092197 2.419083 1.073362 1.824803 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960885 0.229242 0.097876 2 1 0 -2.983411 1.301222 0.023860 3 1 0 -3.884496 -0.248755 0.363460 4 6 0 -1.863959 -0.459465 -0.133523 5 1 0 -1.879683 -1.533506 -0.052800 6 6 0 -0.532205 0.141181 -0.512532 7 1 0 -0.634973 1.213903 -0.640741 8 1 0 -0.191879 -0.274144 -1.456651 9 6 0 0.548029 -0.147780 0.562996 10 1 0 0.656225 -1.220752 0.684966 11 1 0 0.206680 0.261120 1.509056 12 6 0 1.874957 0.462653 0.179720 13 1 0 1.916580 1.538272 0.206033 14 6 0 2.935434 -0.224714 -0.187440 15 1 0 2.932081 -1.299303 -0.215228 16 1 0 3.854655 0.255242 -0.464534 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7425671 1.3683843 1.3520804 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1856846742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yqw13\Transition state Computation\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 -0.023428 0.000557 -0.001415 Ang= -2.69 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=4722348. 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) = -231.692463223 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0018 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 0.000143774 -0.000449650 -0.000202790 2 1 0.000051444 0.000087936 -0.000017439 3 1 0.000104718 -0.000115171 0.000420520 4 6 -0.000596753 0.001313303 -0.000869815 5 1 0.000151893 -0.000308216 0.000068296 6 6 0.000005996 -0.000996202 -0.000198414 7 1 -0.000010193 0.000410899 -0.000128475 8 1 0.000298738 -0.000411321 0.000094541 9 6 -0.000207896 0.000487087 0.000302142 10 1 -0.000125771 -0.000346922 -0.000061468 11 1 -0.000275663 0.000465434 0.000126500 12 6 0.000982154 -0.000355159 0.000769387 13 1 -0.000242572 0.000166304 -0.000584935 14 6 -0.000029689 0.000158683 0.000834283 15 1 -0.000175755 -0.000114846 -0.000281697 16 1 -0.000074424 0.000007841 -0.000270635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313303 RMS 0.000427605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951266 RMS 0.000253076 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.75D-04 DEPred=-6.86D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 8.4853D-01 7.9561D-01 Trust test= 9.84D-01 RLast= 2.65D-01 DXMaxT set to 7.96D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00237 0.00239 0.01262 0.01320 Eigenvalues --- 0.02681 0.02682 0.02686 0.02759 0.04029 Eigenvalues --- 0.04106 0.05296 0.05374 0.08950 0.09127 Eigenvalues --- 0.12522 0.12613 0.14931 0.15999 0.16000 Eigenvalues --- 0.16000 0.16030 0.16088 0.20569 0.21971 Eigenvalues --- 0.22071 0.22690 0.27378 0.28520 0.29274 Eigenvalues --- 0.37082 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37280 0.37429 Eigenvalues --- 0.53943 0.61574 RFO step: Lambda=-1.58465713D-04 EMin= 2.22966159D-03 Quartic linear search produced a step of 0.05950. Iteration 1 RMS(Cart)= 0.04406898 RMS(Int)= 0.00092102 Iteration 2 RMS(Cart)= 0.00125415 RMS(Int)= 0.00002622 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00002620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 -0.00010 0.00027 -0.00017 0.00010 2.03112 R2 2.02833 0.00003 0.00002 0.00011 0.00013 2.02846 R3 2.48634 0.00048 0.00016 0.00081 0.00097 2.48731 R4 2.03558 -0.00013 0.00035 -0.00020 0.00015 2.03574 R5 2.85217 -0.00014 -0.00112 -0.00104 -0.00216 2.85000 R6 2.05079 -0.00030 0.00032 -0.00067 -0.00035 2.05045 R7 2.05249 -0.00045 0.00022 -0.00112 -0.00090 2.05158 R8 2.93192 0.00095 -0.00037 0.00344 0.00307 2.93499 R9 2.05090 -0.00036 0.00030 -0.00083 -0.00053 2.05036 R10 2.05168 -0.00034 0.00020 -0.00083 -0.00063 2.05105 R11 2.85359 -0.00037 -0.00101 -0.00183 -0.00284 2.85075 R12 2.03475 -0.00001 0.00031 0.00010 0.00041 2.03517 R13 2.48691 0.00018 0.00023 0.00023 0.00046 2.48736 R14 2.03137 -0.00018 0.00024 -0.00041 -0.00017 2.03119 R15 2.02836 0.00002 0.00004 0.00008 0.00012 2.02848 A1 2.02994 -0.00001 -0.00145 -0.00066 -0.00214 2.02780 A2 2.12639 -0.00003 0.00094 0.00021 0.00112 2.12752 A3 2.12682 0.00004 0.00051 0.00055 0.00104 2.12786 A4 2.09044 -0.00026 0.00023 -0.00175 -0.00161 2.08883 A5 2.17911 -0.00007 0.00106 0.00020 0.00117 2.18028 A6 2.01363 0.00033 -0.00129 0.00146 0.00007 2.01370 A7 1.91717 0.00018 0.00139 0.00302 0.00441 1.92157 A8 1.92046 -0.00026 0.00012 -0.00334 -0.00322 1.91724 A9 1.94566 -0.00002 -0.00024 0.00026 0.00002 1.94568 A10 1.88069 -0.00010 -0.00071 -0.00192 -0.00264 1.87806 A11 1.90914 -0.00002 -0.00045 0.00094 0.00049 1.90963 A12 1.88936 0.00021 -0.00015 0.00094 0.00079 1.89014 A13 1.90864 -0.00007 -0.00053 0.00120 0.00067 1.90931 A14 1.89126 0.00009 -0.00010 0.00051 0.00041 1.89167 A15 1.93968 0.00042 -0.00029 0.00240 0.00211 1.94179 A16 1.88154 -0.00002 -0.00067 -0.00173 -0.00240 1.87913 A17 1.91833 -0.00002 0.00130 0.00178 0.00307 1.92140 A18 1.92325 -0.00041 0.00026 -0.00429 -0.00402 1.91922 A19 2.01705 -0.00003 -0.00135 -0.00056 -0.00196 2.01509 A20 2.17459 0.00040 0.00110 0.00239 0.00343 2.17803 A21 2.09143 -0.00037 0.00028 -0.00208 -0.00185 2.08958 A22 2.12567 0.00002 0.00089 0.00058 0.00143 2.12709 A23 2.12772 -0.00003 0.00059 0.00016 0.00070 2.12842 A24 2.02974 0.00001 -0.00149 -0.00054 -0.00208 2.02766 D1 -3.13818 -0.00015 0.00040 -0.01330 -0.01289 3.13211 D2 0.00695 0.00019 -0.00058 0.01493 0.01434 0.02129 D3 -0.00509 0.00021 -0.00017 0.00070 0.00054 -0.00455 D4 3.14004 0.00056 -0.00115 0.02893 0.02777 -3.11538 D5 -0.07689 -0.00030 -0.00229 -0.03662 -0.03891 -0.11580 D6 -2.14459 -0.00013 -0.00233 -0.03407 -0.03640 -2.18099 D7 2.04220 -0.00022 -0.00207 -0.03319 -0.03527 2.00694 D8 3.06811 0.00003 -0.00325 -0.00949 -0.01273 3.05538 D9 1.00040 0.00020 -0.00329 -0.00694 -0.01022 0.99019 D10 -1.09599 0.00011 -0.00302 -0.00606 -0.00908 -1.10507 D11 1.02591 -0.00021 -0.00095 -0.00732 -0.00827 1.01764 D12 -1.02071 -0.00020 0.00021 -0.00621 -0.00600 -1.02670 D13 -3.13631 -0.00001 0.00014 -0.00272 -0.00258 -3.13890 D14 -3.13353 0.00000 0.00034 -0.00270 -0.00236 -3.13589 D15 1.10304 0.00000 0.00150 -0.00159 -0.00009 1.10295 D16 -1.01257 0.00019 0.00143 0.00189 0.00332 -1.00925 D17 -1.08872 -0.00002 -0.00086 -0.00395 -0.00480 -1.09352 D18 -3.13533 -0.00001 0.00031 -0.00284 -0.00253 -3.13786 D19 1.03225 0.00018 0.00023 0.00065 0.00088 1.03313 D20 1.20900 -0.00032 -0.00485 -0.08426 -0.08912 1.11988 D21 -1.91654 -0.00008 -0.00591 -0.06521 -0.07112 -1.98765 D22 -2.95890 -0.00014 -0.00483 -0.07997 -0.08481 -3.04371 D23 0.19875 0.00009 -0.00589 -0.06092 -0.06680 0.13195 D24 -0.88775 -0.00043 -0.00471 -0.08363 -0.08834 -0.97609 D25 2.26991 -0.00019 -0.00576 -0.06458 -0.07034 2.19957 D26 -0.02797 0.00014 0.00054 0.00021 0.00076 -0.02721 D27 3.12638 -0.00036 0.00136 -0.01904 -0.01768 3.10871 D28 3.13033 0.00038 -0.00052 0.02000 0.01947 -3.13339 D29 0.00149 -0.00012 0.00029 0.00075 0.00104 0.00253 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.193449 0.001800 NO RMS Displacement 0.044023 0.001200 NO Predicted change in Energy=-8.500738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722239 -0.172973 -0.274264 2 1 0 -1.401551 -1.005864 -0.282591 3 1 0 0.305221 -0.397586 -0.488970 4 6 0 -1.126426 1.051571 -0.010472 5 1 0 -0.413109 1.858804 -0.003132 6 6 0 -2.543602 1.438202 0.331095 7 1 0 -3.201786 0.583564 0.213958 8 1 0 -2.887886 2.213139 -0.346827 9 6 0 -2.651573 1.977707 1.783502 10 1 0 -1.997649 2.835822 1.898660 11 1 0 -2.304100 1.205352 2.462290 12 6 0 -4.071495 2.359320 2.121031 13 1 0 -4.779915 1.548174 2.126802 14 6 0 -4.482358 3.586363 2.362039 15 1 0 -3.806710 4.422311 2.357592 16 1 0 -5.511510 3.810409 2.569133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074822 0.000000 3 H 1.073417 1.823641 0.000000 4 C 1.316230 2.093510 2.092518 0.000000 5 H 2.072967 3.043262 2.417299 1.077265 0.000000 6 C 2.505934 2.766650 3.486892 1.508158 2.197183 7 H 2.637966 2.452283 3.708890 2.139280 3.074099 8 H 3.223169 3.546167 4.126987 2.136613 2.523529 9 C 3.547133 3.838358 4.421400 2.530246 2.866517 10 H 3.924426 4.457774 4.632377 2.754518 2.661230 11 H 3.448303 3.638468 4.252987 2.743195 3.175083 12 C 4.833990 4.922445 5.793814 3.863541 4.259856 13 H 5.019183 4.872538 6.040435 4.261753 4.868481 14 C 5.934745 6.129763 6.849892 4.828691 5.013709 15 H 6.128398 6.497726 6.945668 4.914625 4.864269 16 H 6.847580 6.944104 7.803434 5.787445 6.034816 6 7 8 9 10 6 C 0.000000 7 H 1.085050 0.000000 8 H 1.085651 1.751721 0.000000 9 C 1.553129 2.170216 2.156287 0.000000 10 H 2.169946 3.059548 2.494488 1.085006 0.000000 11 H 2.157214 2.499492 3.040984 1.085368 1.752148 12 C 2.527209 2.747113 2.740917 1.508554 2.139472 13 H 2.870149 2.660815 3.184462 2.198225 3.074262 14 C 3.535266 3.907802 3.430167 2.504846 2.636628 15 H 3.821916 4.438139 3.610895 2.764057 2.449544 16 H 4.409610 4.614564 4.235269 3.486439 3.707637 11 12 13 14 15 11 H 0.000000 12 C 2.138174 0.000000 13 H 2.521853 1.076963 0.000000 14 C 3.228634 1.316255 2.073184 0.000000 15 H 3.552130 2.093324 3.043198 1.074862 0.000000 16 H 4.133428 2.092868 2.418387 1.073424 1.823600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957955 0.219785 0.138796 2 1 0 -2.979808 1.294378 0.142741 3 1 0 -3.873241 -0.273568 0.405398 4 6 0 -1.869387 -0.452593 -0.170054 5 1 0 -1.885111 -1.529625 -0.154059 6 6 0 -0.541386 0.169271 -0.522528 7 1 0 -0.642786 1.246882 -0.598720 8 1 0 -0.206898 -0.198123 -1.487814 9 6 0 0.545190 -0.173665 0.532914 10 1 0 0.650418 -1.251169 0.604690 11 1 0 0.210460 0.189696 1.499324 12 6 0 1.870213 0.453806 0.177486 13 1 0 1.886886 1.530639 0.175992 14 6 0 2.953487 -0.216135 -0.154515 15 1 0 2.973252 -1.290674 -0.171936 16 1 0 3.865856 0.278753 -0.428206 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8788544 1.3643967 1.3474513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1062073339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yqw13\Transition state Computation\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.019958 -0.000084 -0.000488 Ang= -2.29 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=4722236. 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) = -231.692509498 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0018 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 -0.000020885 -0.000283775 0.000424007 2 1 -0.000150427 0.000264145 -0.000174222 3 1 -0.000028301 0.000260214 -0.000328295 4 6 0.000728245 -0.000160511 0.001285632 5 1 -0.000087474 -0.000175302 -0.000503427 6 6 -0.000858572 0.000173799 -0.000723399 7 1 0.000316937 -0.000018881 0.000072958 8 1 -0.000153434 0.000107764 0.000118955 9 6 0.000622118 -0.000265120 0.000462700 10 1 -0.000269489 -0.000019556 -0.000012365 11 1 0.000140618 -0.000199753 -0.000016084 12 6 -0.000323514 0.000567841 -0.001244787 13 1 0.000018197 0.000038331 0.000435273 14 6 -0.000088095 0.000272708 -0.000376789 15 1 0.000107185 -0.000257511 0.000103936 16 1 0.000046891 -0.000304394 0.000475905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285632 RMS 0.000411123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660308 RMS 0.000215576 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.63D-05 DEPred=-8.50D-05 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.3381D+00 6.2906D-01 Trust test= 5.44D-01 RLast= 2.10D-01 DXMaxT set to 7.96D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00176 0.00238 0.00240 0.01257 0.01672 Eigenvalues --- 0.02642 0.02681 0.02693 0.03417 0.04086 Eigenvalues --- 0.04328 0.05338 0.05401 0.08962 0.09148 Eigenvalues --- 0.12623 0.12879 0.15039 0.15998 0.16000 Eigenvalues --- 0.16006 0.16015 0.16072 0.20146 0.21982 Eigenvalues --- 0.22098 0.22839 0.27426 0.28524 0.29411 Eigenvalues --- 0.36983 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37263 0.37440 Eigenvalues --- 0.53938 0.61408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.16415073D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69528 0.30472 Iteration 1 RMS(Cart)= 0.01253062 RMS(Int)= 0.00008405 Iteration 2 RMS(Cart)= 0.00014202 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 -0.00011 -0.00003 -0.00021 -0.00024 2.03088 R2 2.02846 -0.00002 -0.00004 0.00006 0.00002 2.02848 R3 2.48731 -0.00027 -0.00030 -0.00031 -0.00060 2.48671 R4 2.03574 -0.00019 -0.00005 -0.00036 -0.00040 2.03533 R5 2.85000 0.00028 0.00066 -0.00023 0.00043 2.85044 R6 2.05045 -0.00019 0.00011 -0.00050 -0.00039 2.05005 R7 2.05158 0.00005 0.00028 -0.00028 0.00000 2.05158 R8 2.93499 -0.00024 -0.00094 0.00117 0.00024 2.93523 R9 2.05036 -0.00018 0.00016 -0.00057 -0.00041 2.04996 R10 2.05105 0.00018 0.00019 0.00010 0.00029 2.05134 R11 2.85075 0.00017 0.00086 -0.00086 0.00000 2.85075 R12 2.03517 -0.00004 -0.00013 0.00007 -0.00005 2.03511 R13 2.48736 -0.00025 -0.00014 -0.00056 -0.00070 2.48666 R14 2.03119 -0.00013 0.00005 -0.00038 -0.00033 2.03087 R15 2.02848 -0.00002 -0.00004 0.00004 0.00001 2.02848 A1 2.02780 0.00030 0.00065 0.00051 0.00116 2.02896 A2 2.12752 -0.00018 -0.00034 -0.00045 -0.00080 2.12672 A3 2.12786 -0.00012 -0.00032 -0.00004 -0.00036 2.12749 A4 2.08883 -0.00002 0.00049 -0.00106 -0.00057 2.08826 A5 2.18028 -0.00030 -0.00036 -0.00027 -0.00062 2.17966 A6 2.01370 0.00033 -0.00002 0.00148 0.00146 2.01517 A7 1.92157 -0.00003 -0.00134 0.00013 -0.00122 1.92036 A8 1.91724 0.00036 0.00098 0.00081 0.00179 1.91904 A9 1.94568 -0.00051 -0.00001 -0.00167 -0.00168 1.94401 A10 1.87806 0.00000 0.00080 -0.00006 0.00074 1.87880 A11 1.90963 0.00018 -0.00015 0.00016 0.00001 1.90964 A12 1.89014 0.00002 -0.00024 0.00070 0.00046 1.89061 A13 1.90931 0.00009 -0.00020 0.00054 0.00033 1.90964 A14 1.89167 -0.00013 -0.00013 -0.00019 -0.00031 1.89136 A15 1.94179 0.00000 -0.00064 0.00115 0.00051 1.94230 A16 1.87913 0.00005 0.00073 -0.00049 0.00024 1.87938 A17 1.92140 -0.00018 -0.00094 -0.00049 -0.00143 1.91998 A18 1.91922 0.00017 0.00123 -0.00056 0.00066 1.91988 A19 2.01509 0.00008 0.00060 -0.00024 0.00032 2.01541 A20 2.17803 0.00008 -0.00105 0.00203 0.00094 2.17897 A21 2.08958 -0.00015 0.00056 -0.00139 -0.00087 2.08871 A22 2.12709 -0.00013 -0.00043 -0.00009 -0.00053 2.12657 A23 2.12842 -0.00018 -0.00021 -0.00047 -0.00069 2.12773 A24 2.02766 0.00031 0.00063 0.00058 0.00121 2.02887 D1 3.13211 0.00039 0.00393 0.00886 0.01278 -3.13829 D2 0.02129 0.00002 -0.00437 0.00261 -0.00176 0.01953 D3 -0.00455 -0.00013 -0.00016 0.00216 0.00199 -0.00257 D4 -3.11538 -0.00050 -0.00846 -0.00410 -0.01255 -3.12793 D5 -0.11580 0.00026 0.01186 -0.01645 -0.00459 -0.12039 D6 -2.18099 0.00006 0.01109 -0.01695 -0.00585 -2.18685 D7 2.00694 0.00012 0.01075 -0.01729 -0.00654 2.00040 D8 3.05538 -0.00009 0.00388 -0.02243 -0.01855 3.03683 D9 0.99019 -0.00029 0.00311 -0.02292 -0.01982 0.97037 D10 -1.10507 -0.00022 0.00277 -0.02326 -0.02050 -1.12557 D11 1.01764 0.00019 0.00252 -0.00393 -0.00141 1.01623 D12 -1.02670 0.00015 0.00183 -0.00354 -0.00171 -1.02841 D13 -3.13890 0.00003 0.00079 -0.00343 -0.00264 -3.14154 D14 -3.13589 -0.00007 0.00072 -0.00477 -0.00405 -3.13994 D15 1.10295 -0.00010 0.00003 -0.00438 -0.00435 1.09860 D16 -1.00925 -0.00023 -0.00101 -0.00427 -0.00528 -1.01453 D17 -1.09352 0.00005 0.00146 -0.00436 -0.00290 -1.09642 D18 -3.13786 0.00001 0.00077 -0.00397 -0.00320 -3.14106 D19 1.03313 -0.00012 -0.00027 -0.00386 -0.00413 1.02900 D20 1.11988 0.00020 0.02716 -0.03056 -0.00340 1.11648 D21 -1.98765 -0.00022 0.02167 -0.04411 -0.02244 -2.01010 D22 -3.04371 0.00019 0.02584 -0.02945 -0.00360 -3.04731 D23 0.13195 -0.00023 0.02036 -0.04300 -0.02265 0.10930 D24 -0.97609 0.00025 0.02692 -0.03069 -0.00377 -0.97986 D25 2.19957 -0.00017 0.02143 -0.04425 -0.02282 2.17675 D26 -0.02721 0.00009 -0.00023 0.00839 0.00815 -0.01906 D27 3.10871 0.00066 0.00539 0.01408 0.01947 3.12817 D28 -3.13339 -0.00035 -0.00593 -0.00573 -0.01166 3.13814 D29 0.00253 0.00022 -0.00032 -0.00004 -0.00035 0.00218 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.043896 0.001800 NO RMS Displacement 0.012512 0.001200 NO Predicted change in Energy=-2.797716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717473 -0.174899 -0.262887 2 1 0 -1.395318 -1.008859 -0.263866 3 1 0 0.309029 -0.397156 -0.484562 4 6 0 -1.124685 1.050688 -0.010426 5 1 0 -0.415081 1.860857 -0.021787 6 6 0 -2.543883 1.436378 0.324759 7 1 0 -3.199081 0.579596 0.208479 8 1 0 -2.888409 2.208928 -0.355761 9 6 0 -2.655682 1.978639 1.775985 10 1 0 -2.001769 2.836404 1.891783 11 1 0 -2.310834 1.206872 2.457021 12 6 0 -4.075797 2.363597 2.108872 13 1 0 -4.786671 1.554620 2.110853 14 6 0 -4.481318 3.587820 2.370379 15 1 0 -3.801615 4.420196 2.380821 16 1 0 -5.508102 3.810633 2.590184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074693 0.000000 3 H 1.073427 1.824196 0.000000 4 C 1.315910 2.092656 2.092030 0.000000 5 H 2.072166 3.042160 2.416013 1.077051 0.000000 6 C 2.505457 2.764935 3.486539 1.508386 2.198197 7 H 2.636252 2.449461 3.706911 2.138449 3.073321 8 H 3.225556 3.548509 4.126969 2.138106 2.519929 9 C 3.542792 3.830751 4.420858 2.529093 2.875091 10 H 3.919179 4.449792 4.630628 2.752537 2.670397 11 H 3.441800 3.626411 4.253175 2.742196 3.188426 12 C 4.831930 4.918162 5.794339 3.863188 4.265360 13 H 5.018391 4.869496 6.042497 4.261915 4.873677 14 C 5.937901 6.131240 6.854061 4.834487 5.023857 15 H 6.133190 6.500713 6.950877 4.923170 4.877638 16 H 6.853802 6.948964 7.810158 5.796104 6.046725 6 7 8 9 10 6 C 0.000000 7 H 1.084842 0.000000 8 H 1.085651 1.752029 0.000000 9 C 1.553255 2.170179 2.156741 0.000000 10 H 2.170143 3.059452 2.496259 1.084791 0.000000 11 H 2.157203 2.497678 3.041290 1.085521 1.752253 12 C 2.527757 2.750052 2.740115 1.508554 2.138285 13 H 2.869532 2.662732 3.180519 2.198419 3.073539 14 C 3.544985 3.920122 3.445365 2.505138 2.634737 15 H 3.835681 4.453350 3.634905 2.764089 2.446835 16 H 4.422198 4.630734 4.255214 3.486463 3.705571 11 12 13 14 15 11 H 0.000000 12 C 2.138765 0.000000 13 H 2.523991 1.076935 0.000000 14 C 3.222952 1.315886 2.072317 0.000000 15 H 3.543118 2.092541 3.042161 1.074688 0.000000 16 H 4.125510 2.092145 2.416571 1.073427 1.824143 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956662 0.217552 0.150059 2 1 0 -2.976524 1.291943 0.165998 3 1 0 -3.873623 -0.278114 0.406465 4 6 0 -1.870735 -0.452231 -0.172079 5 1 0 -1.891465 -1.529058 -0.179455 6 6 0 -0.544721 0.173244 -0.526616 7 1 0 -0.648844 1.250869 -0.595633 8 1 0 -0.211798 -0.187919 -1.494790 9 6 0 0.544417 -0.173922 0.524981 10 1 0 0.649716 -1.251459 0.592789 11 1 0 0.211974 0.186435 1.493474 12 6 0 1.869507 0.452717 0.168335 13 1 0 1.887174 1.529506 0.166676 14 6 0 2.957957 -0.217169 -0.144849 15 1 0 2.980309 -1.291605 -0.151338 16 1 0 3.874506 0.278265 -0.403168 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9330060 1.3632384 1.3459967 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0915837113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yqw13\Transition state Computation\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001670 -0.000071 -0.000012 Ang= -0.19 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=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692532601 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0018 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 -0.000004298 -0.000433263 -0.000227271 2 1 -0.000043377 0.000042922 0.000121121 3 1 0.000001265 0.000093651 0.000076631 4 6 0.000257309 0.000401907 -0.000146463 5 1 -0.000000807 -0.000072268 0.000124247 6 6 -0.000282789 0.000075290 0.000058946 7 1 0.000118942 -0.000053068 0.000103003 8 1 0.000054175 0.000017906 0.000052458 9 6 0.000141469 -0.000030325 -0.000329962 10 1 -0.000053976 0.000022082 -0.000038385 11 1 -0.000067127 -0.000094100 -0.000017860 12 6 -0.000029106 -0.000301610 0.000324815 13 1 -0.000047182 0.000017615 -0.000105297 14 6 -0.000074569 0.000461507 0.000201920 15 1 0.000036015 -0.000037287 -0.000128823 16 1 -0.000005945 -0.000110959 -0.000069082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461507 RMS 0.000165831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305951 RMS 0.000097252 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.31D-05 DEPred=-2.80D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 1.3381D+00 1.8671D-01 Trust test= 8.26D-01 RLast= 6.22D-02 DXMaxT set to 7.96D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00201 0.00238 0.00241 0.01254 0.01748 Eigenvalues --- 0.02605 0.02682 0.02726 0.03827 0.04086 Eigenvalues --- 0.04383 0.05339 0.05372 0.08950 0.09104 Eigenvalues --- 0.12621 0.12800 0.15041 0.15971 0.16000 Eigenvalues --- 0.16000 0.16015 0.16075 0.20441 0.21615 Eigenvalues --- 0.21988 0.23207 0.27579 0.28509 0.29231 Eigenvalues --- 0.36964 0.37174 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37257 0.37414 Eigenvalues --- 0.53939 0.60206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.55967976D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.77760 0.15398 0.06842 Iteration 1 RMS(Cart)= 0.00420007 RMS(Int)= 0.00001029 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 -0.00001 0.00005 -0.00010 -0.00006 2.03082 R2 2.02848 -0.00003 -0.00001 -0.00008 -0.00009 2.02839 R3 2.48671 0.00027 0.00007 0.00041 0.00048 2.48719 R4 2.03533 -0.00006 0.00008 -0.00026 -0.00018 2.03515 R5 2.85044 0.00020 0.00005 0.00077 0.00082 2.85126 R6 2.05005 -0.00004 0.00011 -0.00027 -0.00016 2.04989 R7 2.05158 -0.00004 0.00006 -0.00017 -0.00011 2.05147 R8 2.93523 -0.00017 -0.00026 -0.00038 -0.00064 2.93458 R9 2.04996 -0.00002 0.00013 -0.00023 -0.00011 2.04985 R10 2.05134 0.00003 -0.00002 0.00006 0.00004 2.05138 R11 2.85075 0.00017 0.00019 0.00056 0.00075 2.85151 R12 2.03511 0.00002 -0.00002 -0.00001 -0.00002 2.03509 R13 2.48666 0.00031 0.00012 0.00043 0.00056 2.48722 R14 2.03087 -0.00001 0.00009 -0.00013 -0.00005 2.03082 R15 2.02848 -0.00003 -0.00001 -0.00008 -0.00009 2.02840 A1 2.02896 0.00013 -0.00011 0.00103 0.00093 2.02988 A2 2.12672 -0.00005 0.00010 -0.00051 -0.00041 2.12631 A3 2.12749 -0.00007 0.00001 -0.00051 -0.00050 2.12699 A4 2.08826 0.00010 0.00024 0.00011 0.00036 2.08861 A5 2.17966 -0.00023 0.00006 -0.00117 -0.00111 2.17855 A6 2.01517 0.00013 -0.00033 0.00104 0.00072 2.01588 A7 1.92036 -0.00004 -0.00003 -0.00088 -0.00091 1.91944 A8 1.91904 0.00002 -0.00018 0.00068 0.00050 1.91954 A9 1.94401 -0.00002 0.00037 -0.00080 -0.00043 1.94358 A10 1.87880 0.00007 0.00002 0.00113 0.00114 1.87994 A11 1.90964 -0.00002 -0.00003 -0.00034 -0.00038 1.90926 A12 1.89061 -0.00001 -0.00016 0.00030 0.00015 1.89075 A13 1.90964 -0.00009 -0.00012 -0.00016 -0.00028 1.90936 A14 1.89136 -0.00010 0.00004 -0.00043 -0.00039 1.89097 A15 1.94230 0.00029 -0.00026 0.00107 0.00081 1.94311 A16 1.87938 0.00009 0.00011 0.00057 0.00068 1.88006 A17 1.91998 -0.00010 0.00011 -0.00073 -0.00063 1.91935 A18 1.91988 -0.00010 0.00013 -0.00032 -0.00019 1.91969 A19 2.01541 0.00006 0.00006 0.00044 0.00051 2.01592 A20 2.17897 -0.00007 -0.00044 -0.00015 -0.00059 2.17838 A21 2.08871 0.00001 0.00032 -0.00029 0.00004 2.08875 A22 2.12657 -0.00003 0.00002 -0.00033 -0.00031 2.12626 A23 2.12773 -0.00010 0.00010 -0.00075 -0.00064 2.12709 A24 2.02887 0.00013 -0.00013 0.00108 0.00096 2.02983 D1 -3.13829 -0.00013 -0.00196 -0.00154 -0.00350 3.14140 D2 0.01953 -0.00005 -0.00059 -0.00052 -0.00111 0.01842 D3 -0.00257 0.00002 -0.00048 -0.00017 -0.00064 -0.00321 D4 -3.12793 0.00009 0.00089 0.00085 0.00174 -3.12619 D5 -0.12039 0.00002 0.00368 -0.00171 0.00198 -0.11841 D6 -2.18685 -0.00005 0.00379 -0.00296 0.00083 -2.18602 D7 2.00040 -0.00004 0.00387 -0.00328 0.00059 2.00099 D8 3.03683 0.00009 0.00500 -0.00072 0.00427 3.04110 D9 0.97037 0.00002 0.00511 -0.00198 0.00312 0.97350 D10 -1.12557 0.00003 0.00518 -0.00230 0.00289 -1.12269 D11 1.01623 0.00002 0.00088 -0.00066 0.00022 1.01645 D12 -1.02841 0.00002 0.00079 -0.00101 -0.00022 -1.02863 D13 -3.14154 0.00003 0.00076 -0.00099 -0.00023 3.14142 D14 -3.13994 -0.00005 0.00106 -0.00253 -0.00147 -3.14141 D15 1.09860 -0.00005 0.00097 -0.00288 -0.00191 1.09669 D16 -1.01453 -0.00005 0.00095 -0.00287 -0.00192 -1.01645 D17 -1.09642 0.00002 0.00097 -0.00120 -0.00023 -1.09665 D18 -3.14106 0.00001 0.00088 -0.00155 -0.00067 3.14146 D19 1.02900 0.00002 0.00086 -0.00154 -0.00068 1.02832 D20 1.11648 -0.00003 0.00685 -0.00083 0.00602 1.12250 D21 -2.01010 0.00005 0.00986 -0.00075 0.00910 -2.00099 D22 -3.04731 -0.00002 0.00660 -0.00083 0.00577 -3.04153 D23 0.10930 0.00006 0.00961 -0.00075 0.00886 0.11816 D24 -0.97986 -0.00002 0.00688 -0.00077 0.00611 -0.97375 D25 2.17675 0.00005 0.00989 -0.00069 0.00919 2.18594 D26 -0.01906 0.00006 -0.00186 0.00240 0.00054 -0.01852 D27 3.12817 -0.00009 -0.00312 0.00109 -0.00203 3.12614 D28 3.13814 0.00014 0.00126 0.00248 0.00374 -3.14131 D29 0.00218 0.00000 0.00001 0.00117 0.00117 0.00335 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.021323 0.001800 NO RMS Displacement 0.004201 0.001200 NO Predicted change in Energy=-2.660735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718530 -0.173665 -0.265197 2 1 0 -1.397591 -1.006595 -0.267132 3 1 0 0.308108 -0.396450 -0.485477 4 6 0 -1.124304 1.052120 -0.010065 5 1 0 -0.413601 1.861245 -0.017164 6 6 0 -2.543972 1.437413 0.325552 7 1 0 -3.198164 0.580067 0.208560 8 1 0 -2.888788 2.211072 -0.353467 9 6 0 -2.655443 1.976731 1.777535 10 1 0 -2.001432 2.834180 1.894574 11 1 0 -2.310815 1.203199 2.456711 12 6 0 -4.075393 2.362097 2.112458 13 1 0 -4.786149 1.553058 2.119098 14 6 0 -4.481066 3.587993 2.367286 15 1 0 -3.801796 4.420750 2.369537 16 1 0 -5.507751 3.811099 2.587038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074663 0.000000 3 H 1.073379 1.824654 0.000000 4 C 1.316166 2.092624 2.091931 0.000000 5 H 2.072525 3.042241 2.416064 1.076956 0.000000 6 C 2.505353 2.763809 3.486428 1.508823 2.198992 7 H 2.634604 2.446598 3.705295 2.138112 3.073461 8 H 3.225645 3.547465 4.127559 2.138808 2.522307 9 C 3.542399 3.829241 4.419937 2.528796 2.874046 10 H 3.918874 4.448500 4.629858 2.751862 2.668811 11 H 3.440917 3.624429 4.251365 2.741463 3.186299 12 C 4.832376 4.917434 5.794301 3.863945 4.265544 13 H 5.021151 4.871165 6.044489 4.265371 4.876246 14 C 5.936052 6.128476 6.852024 4.832215 5.021109 15 H 6.128377 6.495252 6.946066 4.917229 4.871065 16 H 6.852023 6.946213 7.808203 5.794094 6.044350 6 7 8 9 10 6 C 0.000000 7 H 1.084757 0.000000 8 H 1.085594 1.752646 0.000000 9 C 1.552915 2.169539 2.156510 0.000000 10 H 2.169594 3.058732 2.495867 1.084734 0.000000 11 H 2.156631 2.495969 3.040882 1.085541 1.752660 12 C 2.528503 2.751361 2.740735 1.508952 2.138142 13 H 2.873594 2.668064 3.185363 2.199107 3.073490 14 C 3.542034 3.918361 3.440023 2.505368 2.634441 15 H 3.828877 4.448038 3.623673 2.763661 2.446243 16 H 4.419581 4.629354 4.250367 3.486526 3.705152 11 12 13 14 15 11 H 0.000000 12 C 2.138992 0.000000 13 H 2.522630 1.076922 0.000000 14 C 3.225713 1.316180 2.072590 0.000000 15 H 3.547289 2.092606 3.042257 1.074662 0.000000 16 H 4.127775 2.092005 2.416283 1.073382 1.824627 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956383 0.219026 0.146196 2 1 0 -2.975057 1.293502 0.153588 3 1 0 -3.873135 -0.274433 0.407360 4 6 0 -1.870205 -0.454166 -0.168960 5 1 0 -1.890438 -1.530924 -0.164923 6 6 0 -0.543790 0.169289 -0.527388 7 1 0 -0.648996 1.246252 -0.603414 8 1 0 -0.209540 -0.198857 -1.492406 9 6 0 0.543906 -0.169311 0.527986 10 1 0 0.649313 -1.246236 0.603953 11 1 0 0.209930 0.198859 1.493030 12 6 0 1.870211 0.454271 0.168824 13 1 0 1.890304 1.530996 0.164339 14 6 0 2.956236 -0.219072 -0.146594 15 1 0 2.974827 -1.293550 -0.153578 16 1 0 3.872942 0.274171 -0.408337 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9033911 1.3638531 1.3466531 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0928981345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yqw13\Transition state Computation\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003235 0.000032 0.000071 Ang= 0.37 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=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535220 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0018 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 -0.000018618 -0.000005508 0.000039882 2 1 -0.000010728 0.000015352 -0.000024920 3 1 0.000000826 0.000007451 0.000007257 4 6 0.000057267 0.000011125 -0.000028133 5 1 -0.000011167 -0.000004085 -0.000007567 6 6 -0.000058183 -0.000008253 0.000014861 7 1 0.000007178 -0.000011684 -0.000016865 8 1 0.000024554 -0.000025759 0.000003127 9 6 -0.000027511 0.000034832 -0.000058491 10 1 0.000009376 0.000013943 0.000018359 11 1 -0.000019096 0.000000813 0.000012554 12 6 0.000021868 0.000023747 0.000046205 13 1 -0.000003014 -0.000009378 0.000016392 14 6 0.000017768 -0.000011359 -0.000035109 15 1 0.000011597 -0.000014297 0.000026303 16 1 -0.000002116 -0.000016939 -0.000013855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058491 RMS 0.000023333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052460 RMS 0.000017655 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.62D-06 DEPred=-2.66D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.3381D+00 6.3874D-02 Trust test= 9.84D-01 RLast= 2.13D-02 DXMaxT set to 7.96D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00238 0.00244 0.01253 0.01732 Eigenvalues --- 0.02627 0.02681 0.02924 0.04002 0.04091 Eigenvalues --- 0.04373 0.05278 0.05358 0.08954 0.09220 Eigenvalues --- 0.12613 0.12818 0.14678 0.15954 0.16000 Eigenvalues --- 0.16003 0.16020 0.16127 0.20309 0.20707 Eigenvalues --- 0.21995 0.23233 0.27884 0.28528 0.29527 Eigenvalues --- 0.37024 0.37174 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37268 0.37301 0.37503 Eigenvalues --- 0.53952 0.62850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.54326783D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97436 0.01839 0.00676 0.00049 Iteration 1 RMS(Cart)= 0.00045729 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00001 0.00000 -0.00002 -0.00001 2.03081 R2 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R3 2.48719 -0.00003 -0.00001 0.00000 -0.00001 2.48719 R4 2.03515 -0.00001 0.00001 -0.00004 -0.00003 2.03512 R5 2.85126 0.00001 -0.00002 0.00011 0.00009 2.85135 R6 2.04989 0.00001 0.00001 0.00000 0.00001 2.04990 R7 2.05147 -0.00003 0.00000 -0.00008 -0.00008 2.05139 R8 2.93458 0.00002 0.00001 -0.00001 0.00001 2.93459 R9 2.04985 0.00002 0.00001 0.00004 0.00004 2.04989 R10 2.05138 0.00000 0.00000 0.00001 0.00000 2.05138 R11 2.85151 -0.00004 -0.00002 -0.00009 -0.00010 2.85140 R12 2.03509 0.00001 0.00000 0.00002 0.00003 2.03511 R13 2.48722 -0.00005 -0.00001 -0.00003 -0.00004 2.48718 R14 2.03082 0.00000 0.00000 -0.00001 -0.00001 2.03081 R15 2.02840 0.00000 0.00000 -0.00002 -0.00002 2.02838 A1 2.02988 0.00001 -0.00003 0.00016 0.00012 2.03001 A2 2.12631 -0.00001 0.00002 -0.00009 -0.00008 2.12623 A3 2.12699 0.00000 0.00002 -0.00006 -0.00005 2.12694 A4 2.08861 0.00002 0.00000 0.00015 0.00014 2.08876 A5 2.17855 -0.00004 0.00003 -0.00028 -0.00025 2.17830 A6 2.01588 0.00002 -0.00003 0.00013 0.00010 2.01599 A7 1.91944 0.00000 0.00003 -0.00014 -0.00011 1.91934 A8 1.91954 -0.00001 -0.00002 -0.00010 -0.00012 1.91942 A9 1.94358 -0.00003 0.00002 -0.00021 -0.00019 1.94339 A10 1.87994 -0.00001 -0.00003 0.00013 0.00009 1.88003 A11 1.90926 0.00002 0.00001 0.00019 0.00020 1.90946 A12 1.89075 0.00002 -0.00001 0.00015 0.00014 1.89089 A13 1.90936 0.00000 0.00000 0.00015 0.00015 1.90951 A14 1.89097 0.00000 0.00001 -0.00007 -0.00006 1.89091 A15 1.94311 0.00005 -0.00003 0.00028 0.00026 1.94337 A16 1.88006 0.00000 -0.00002 0.00000 -0.00002 1.88004 A17 1.91935 -0.00002 0.00002 -0.00004 -0.00001 1.91933 A18 1.91969 -0.00003 0.00000 -0.00033 -0.00033 1.91937 A19 2.01592 0.00001 -0.00001 0.00006 0.00005 2.01597 A20 2.17838 -0.00001 0.00001 -0.00010 -0.00009 2.17828 A21 2.08875 0.00001 0.00001 0.00003 0.00004 2.08879 A22 2.12626 0.00000 0.00001 -0.00004 -0.00003 2.12623 A23 2.12709 -0.00002 0.00002 -0.00016 -0.00014 2.12695 A24 2.02983 0.00002 -0.00003 0.00020 0.00017 2.03000 D1 3.14140 0.00002 0.00000 0.00063 0.00064 -3.14115 D2 0.01842 0.00003 0.00003 0.00089 0.00093 0.01935 D3 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D4 -3.12619 0.00001 0.00003 0.00026 0.00029 -3.12589 D5 -0.11841 -0.00001 0.00000 0.00049 0.00049 -0.11793 D6 -2.18602 0.00000 0.00004 0.00047 0.00051 -2.18551 D7 2.00099 0.00000 0.00005 0.00049 0.00054 2.00152 D8 3.04110 0.00000 0.00003 0.00073 0.00077 3.04187 D9 0.97350 0.00001 0.00007 0.00072 0.00079 0.97428 D10 -1.12269 0.00001 0.00008 0.00074 0.00082 -1.12187 D11 1.01645 0.00000 0.00001 -0.00001 0.00000 1.01645 D12 -1.02863 -0.00001 0.00002 -0.00005 -0.00003 -1.02866 D13 3.14142 0.00001 0.00003 0.00022 0.00025 -3.14152 D14 -3.14141 -0.00001 0.00007 -0.00019 -0.00012 -3.14154 D15 1.09669 -0.00001 0.00008 -0.00023 -0.00015 1.09654 D16 -1.01645 0.00000 0.00009 0.00004 0.00013 -1.01632 D17 -1.09665 0.00001 0.00003 0.00015 0.00018 -1.09647 D18 3.14146 0.00000 0.00004 0.00010 0.00015 -3.14158 D19 1.02832 0.00002 0.00005 0.00038 0.00043 1.02874 D20 1.12250 -0.00001 -0.00009 -0.00007 -0.00016 1.12234 D21 -2.00099 -0.00001 -0.00004 0.00001 -0.00002 -2.00101 D22 -3.04153 0.00001 -0.00008 0.00027 0.00019 -3.04134 D23 0.11816 0.00002 -0.00003 0.00036 0.00033 0.11849 D24 -0.97375 -0.00001 -0.00009 0.00005 -0.00004 -0.97379 D25 2.18594 -0.00001 -0.00004 0.00014 0.00010 2.18604 D26 -0.01852 -0.00003 -0.00007 -0.00084 -0.00091 -0.01943 D27 3.12614 -0.00001 -0.00008 -0.00028 -0.00036 3.12578 D28 -3.14131 -0.00002 -0.00002 -0.00075 -0.00077 3.14110 D29 0.00335 -0.00001 -0.00003 -0.00019 -0.00022 0.00313 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001903 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-9.935224D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718623 -0.173702 -0.265130 2 1 0 -1.398057 -1.006316 -0.268139 3 1 0 0.308072 -0.396650 -0.484947 4 6 0 -1.124206 1.052125 -0.009917 5 1 0 -0.413417 1.861155 -0.016445 6 6 0 -2.544019 1.437306 0.325417 7 1 0 -3.197980 0.579762 0.208538 8 1 0 -2.888742 2.210682 -0.353904 9 6 0 -2.655463 1.977026 1.777256 10 1 0 -2.001564 2.834606 1.894171 11 1 0 -2.310738 1.203672 2.456588 12 6 0 -4.075330 2.362110 2.112608 13 1 0 -4.785959 1.552945 2.119593 14 6 0 -4.481085 3.587989 2.367276 15 1 0 -3.801776 4.420707 2.369853 16 1 0 -5.507803 3.810896 2.587030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074656 0.000000 3 H 1.073373 1.824713 0.000000 4 C 1.316162 2.092570 2.091895 0.000000 5 H 2.072593 3.042245 2.416139 1.076938 0.000000 6 C 2.505228 2.763481 3.486332 1.508868 2.199087 7 H 2.634251 2.445932 3.704957 2.138080 3.073496 8 H 3.225304 3.546628 4.127345 2.138730 2.522554 9 C 3.542362 3.829496 4.419779 2.528671 2.873597 10 H 3.918985 4.448875 4.629864 2.751827 2.668383 11 H 3.440892 3.625075 4.251097 2.741254 3.185593 12 C 4.832336 4.917524 5.794158 3.863975 4.265375 13 H 5.021099 4.871238 6.044312 4.265450 4.876143 14 C 5.935992 6.128467 6.851901 4.832213 5.020956 15 H 6.128423 6.495341 6.946055 4.917320 4.871006 16 H 6.851867 6.946044 7.808002 5.794038 6.044198 6 7 8 9 10 6 C 0.000000 7 H 1.084761 0.000000 8 H 1.085551 1.752675 0.000000 9 C 1.552918 2.169689 2.156584 0.000000 10 H 2.169723 3.058937 2.496039 1.084757 0.000000 11 H 2.156593 2.496035 3.040892 1.085544 1.752669 12 C 2.528681 2.751726 2.741278 1.508897 2.138100 13 H 2.873801 2.668500 3.185943 2.199102 3.073487 14 C 3.542153 3.918665 3.440545 2.505238 2.634281 15 H 3.829145 4.448451 3.624459 2.763473 2.445967 16 H 4.419597 4.629550 4.250795 3.486352 3.704984 11 12 13 14 15 11 H 0.000000 12 C 2.138712 0.000000 13 H 2.522356 1.076936 0.000000 14 C 3.225423 1.316157 2.072606 0.000000 15 H 3.546835 2.092565 3.042253 1.074657 0.000000 16 H 4.127452 2.091897 2.416174 1.073373 1.824709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956321 0.218979 0.146406 2 1 0 -2.975112 1.293449 0.153308 3 1 0 -3.872965 -0.274575 0.407740 4 6 0 -1.870197 -0.454148 -0.169058 5 1 0 -1.890240 -1.530892 -0.165146 6 6 0 -0.543900 0.169740 -0.527365 7 1 0 -0.649338 1.246750 -0.602457 8 1 0 -0.210022 -0.197629 -1.492759 9 6 0 0.543948 -0.169838 0.527541 10 1 0 0.649465 -1.246836 0.602630 11 1 0 0.210085 0.197513 1.492940 12 6 0 1.870235 0.454159 0.169261 13 1 0 1.890319 1.530902 0.165850 14 6 0 2.956235 -0.218896 -0.146760 15 1 0 2.974959 -1.293365 -0.154117 16 1 0 3.872841 0.274704 -0.408144 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9039382 1.3638753 1.3466537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0943302959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yqw13\Transition state Computation\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000340 -0.000009 -0.000005 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535289 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0018 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 -0.000003958 0.000023570 -0.000018959 2 1 0.000004468 0.000000094 0.000011615 3 1 0.000002306 -0.000005993 0.000001065 4 6 0.000011259 -0.000029133 0.000011364 5 1 -0.000003449 -0.000000358 0.000000613 6 6 -0.000002528 0.000015064 0.000004231 7 1 -0.000001020 0.000004098 -0.000002118 8 1 -0.000007575 0.000000795 -0.000002232 9 6 -0.000017193 -0.000013818 0.000008619 10 1 0.000003192 -0.000002126 -0.000002573 11 1 0.000013742 -0.000004143 0.000002810 12 6 0.000005765 0.000023013 -0.000019380 13 1 0.000000828 0.000002310 -0.000003746 14 6 0.000000565 -0.000017796 0.000019379 15 1 -0.000004609 -0.000000163 -0.000013212 16 1 -0.000001793 0.000004585 0.000002524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029133 RMS 0.000010463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014373 RMS 0.000005542 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.88D-08 DEPred=-9.94D-08 R= 6.92D-01 Trust test= 6.92D-01 RLast= 2.59D-03 DXMaxT set to 7.96D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00239 0.00245 0.01252 0.01800 Eigenvalues --- 0.02628 0.02680 0.03192 0.04055 0.04336 Eigenvalues --- 0.04473 0.05283 0.05405 0.08928 0.09409 Eigenvalues --- 0.12613 0.12825 0.14641 0.15945 0.15998 Eigenvalues --- 0.16001 0.16007 0.16136 0.19783 0.20970 Eigenvalues --- 0.21987 0.23353 0.28045 0.28252 0.29676 Eigenvalues --- 0.36926 0.37060 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37254 0.37291 0.37675 Eigenvalues --- 0.53991 0.62421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.80026893D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77002 0.23881 -0.00290 -0.00329 -0.00264 Iteration 1 RMS(Cart)= 0.00021444 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 R2 2.02838 0.00000 0.00000 0.00000 0.00001 2.02839 R3 2.48719 -0.00001 0.00000 -0.00003 -0.00003 2.48716 R4 2.03512 0.00000 0.00000 -0.00001 0.00000 2.03511 R5 2.85135 0.00001 -0.00002 0.00004 0.00002 2.85137 R6 2.04990 0.00000 -0.00001 0.00000 0.00000 2.04990 R7 2.05139 0.00000 0.00002 -0.00001 0.00001 2.05140 R8 2.93459 -0.00001 0.00000 -0.00001 -0.00001 2.93458 R9 2.04989 0.00000 -0.00001 0.00002 0.00000 2.04990 R10 2.05138 0.00001 0.00000 0.00002 0.00002 2.05140 R11 2.85140 0.00000 0.00002 -0.00004 -0.00002 2.85138 R12 2.03511 0.00000 -0.00001 0.00000 0.00000 2.03511 R13 2.48718 -0.00001 0.00001 -0.00003 -0.00002 2.48715 R14 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 R15 2.02838 0.00000 0.00000 0.00000 0.00001 2.02839 A1 2.03001 0.00000 -0.00002 -0.00001 -0.00002 2.02998 A2 2.12623 0.00000 0.00001 -0.00002 -0.00001 2.12622 A3 2.12694 0.00001 0.00001 0.00003 0.00004 2.12698 A4 2.08876 0.00000 -0.00004 0.00003 -0.00001 2.08875 A5 2.17830 0.00001 0.00005 -0.00001 0.00004 2.17834 A6 2.01599 -0.00001 -0.00001 -0.00002 -0.00003 2.01595 A7 1.91934 0.00000 0.00002 -0.00001 0.00001 1.91935 A8 1.91942 0.00000 0.00003 -0.00001 0.00003 1.91945 A9 1.94339 0.00000 0.00003 -0.00005 -0.00002 1.94337 A10 1.88003 0.00000 -0.00001 -0.00003 -0.00004 1.87999 A11 1.90946 0.00000 -0.00005 0.00005 0.00000 1.90946 A12 1.89089 0.00000 -0.00003 0.00004 0.00002 1.89091 A13 1.90951 0.00000 -0.00003 -0.00001 -0.00004 1.90947 A14 1.89091 0.00000 0.00001 0.00000 0.00000 1.89092 A15 1.94337 -0.00001 -0.00004 0.00004 0.00000 1.94337 A16 1.88004 0.00000 0.00000 -0.00005 -0.00004 1.88000 A17 1.91933 0.00000 0.00000 0.00001 0.00001 1.91934 A18 1.91937 0.00001 0.00007 0.00000 0.00007 1.91944 A19 2.01597 -0.00001 -0.00001 -0.00002 -0.00003 2.01594 A20 2.17828 0.00001 0.00003 0.00002 0.00006 2.17834 A21 2.08879 -0.00001 -0.00002 0.00000 -0.00002 2.08877 A22 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A23 2.12695 0.00001 0.00002 0.00000 0.00003 2.12698 A24 2.03000 0.00000 -0.00003 0.00001 -0.00002 2.02998 D1 -3.14115 -0.00001 -0.00014 -0.00005 -0.00018 -3.14133 D2 0.01935 -0.00001 -0.00020 -0.00010 -0.00029 0.01905 D3 -0.00321 0.00000 0.00001 0.00013 0.00014 -0.00307 D4 -3.12589 0.00000 -0.00005 0.00008 0.00002 -3.12587 D5 -0.11793 0.00000 -0.00022 -0.00004 -0.00027 -0.11819 D6 -2.18551 0.00000 -0.00024 0.00000 -0.00024 -2.18574 D7 2.00152 0.00000 -0.00025 -0.00002 -0.00027 2.00126 D8 3.04187 0.00000 -0.00028 -0.00009 -0.00038 3.04149 D9 0.97428 0.00000 -0.00030 -0.00005 -0.00034 0.97394 D10 -1.12187 0.00000 -0.00031 -0.00007 -0.00038 -1.12224 D11 1.01645 0.00000 -0.00003 -0.00001 -0.00004 1.01641 D12 -1.02866 0.00001 -0.00002 0.00006 0.00003 -1.02863 D13 -3.14152 0.00000 -0.00008 0.00003 -0.00006 -3.14157 D14 -3.14154 0.00000 -0.00001 -0.00002 -0.00003 -3.14157 D15 1.09654 0.00001 -0.00001 0.00004 0.00004 1.09657 D16 -1.01632 0.00000 -0.00007 0.00002 -0.00005 -1.01637 D17 -1.09647 0.00000 -0.00007 0.00000 -0.00007 -1.09655 D18 -3.14158 0.00000 -0.00006 0.00006 0.00000 -3.14159 D19 1.02874 -0.00001 -0.00013 0.00003 -0.00009 1.02865 D20 1.12234 0.00000 -0.00017 0.00011 -0.00005 1.12229 D21 -2.00101 0.00000 -0.00024 0.00002 -0.00021 -2.00123 D22 -3.04134 0.00000 -0.00024 0.00014 -0.00010 -3.04144 D23 0.11849 0.00000 -0.00031 0.00005 -0.00026 0.11823 D24 -0.97379 0.00000 -0.00019 0.00009 -0.00010 -0.97389 D25 2.18604 0.00000 -0.00026 0.00000 -0.00026 2.18578 D26 -0.01943 0.00001 0.00026 0.00011 0.00038 -0.01905 D27 3.12578 0.00000 0.00013 -0.00003 0.00010 3.12588 D28 3.14110 0.00001 0.00019 0.00002 0.00021 3.14132 D29 0.00313 0.00000 0.00006 -0.00013 -0.00007 0.00307 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.119579D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3108 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.824 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8649 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.677 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8074 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5075 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9699 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9746 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3478 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.718 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4038 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3402 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4067 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3412 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3468 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7183 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9697 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9715 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5066 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8064 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6789 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8238 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8655 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3104 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9747 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1085 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1838 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1006 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.7566 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2204 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6789 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2861 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.8223 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2783 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2383 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9379 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -179.9957 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.9968 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.827 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2309 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8232 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9995 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9427 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3055 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6497 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.256 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7888 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.7939 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.251 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1134 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.094 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9719 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718623 -0.173702 -0.265130 2 1 0 -1.398057 -1.006316 -0.268139 3 1 0 0.308072 -0.396650 -0.484947 4 6 0 -1.124206 1.052125 -0.009917 5 1 0 -0.413417 1.861155 -0.016445 6 6 0 -2.544019 1.437306 0.325417 7 1 0 -3.197980 0.579762 0.208538 8 1 0 -2.888742 2.210682 -0.353904 9 6 0 -2.655463 1.977026 1.777256 10 1 0 -2.001564 2.834606 1.894171 11 1 0 -2.310738 1.203672 2.456588 12 6 0 -4.075330 2.362110 2.112608 13 1 0 -4.785959 1.552945 2.119593 14 6 0 -4.481085 3.587989 2.367276 15 1 0 -3.801776 4.420707 2.369853 16 1 0 -5.507803 3.810896 2.587030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074656 0.000000 3 H 1.073373 1.824713 0.000000 4 C 1.316162 2.092570 2.091895 0.000000 5 H 2.072593 3.042245 2.416139 1.076938 0.000000 6 C 2.505228 2.763481 3.486332 1.508868 2.199087 7 H 2.634251 2.445932 3.704957 2.138080 3.073496 8 H 3.225304 3.546628 4.127345 2.138730 2.522554 9 C 3.542362 3.829496 4.419779 2.528671 2.873597 10 H 3.918985 4.448875 4.629864 2.751827 2.668383 11 H 3.440892 3.625075 4.251097 2.741254 3.185593 12 C 4.832336 4.917524 5.794158 3.863975 4.265375 13 H 5.021099 4.871238 6.044312 4.265450 4.876143 14 C 5.935992 6.128467 6.851901 4.832213 5.020956 15 H 6.128423 6.495341 6.946055 4.917320 4.871006 16 H 6.851867 6.946044 7.808002 5.794038 6.044198 6 7 8 9 10 6 C 0.000000 7 H 1.084761 0.000000 8 H 1.085551 1.752675 0.000000 9 C 1.552918 2.169689 2.156584 0.000000 10 H 2.169723 3.058937 2.496039 1.084757 0.000000 11 H 2.156593 2.496035 3.040892 1.085544 1.752669 12 C 2.528681 2.751726 2.741278 1.508897 2.138100 13 H 2.873801 2.668500 3.185943 2.199102 3.073487 14 C 3.542153 3.918665 3.440545 2.505238 2.634281 15 H 3.829145 4.448451 3.624459 2.763473 2.445967 16 H 4.419597 4.629550 4.250795 3.486352 3.704984 11 12 13 14 15 11 H 0.000000 12 C 2.138712 0.000000 13 H 2.522356 1.076936 0.000000 14 C 3.225423 1.316157 2.072606 0.000000 15 H 3.546835 2.092565 3.042253 1.074657 0.000000 16 H 4.127452 2.091897 2.416174 1.073373 1.824709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956321 0.218979 0.146406 2 1 0 -2.975112 1.293449 0.153308 3 1 0 -3.872965 -0.274575 0.407740 4 6 0 -1.870197 -0.454148 -0.169058 5 1 0 -1.890240 -1.530892 -0.165146 6 6 0 -0.543900 0.169740 -0.527365 7 1 0 -0.649338 1.246750 -0.602457 8 1 0 -0.210022 -0.197629 -1.492759 9 6 0 0.543948 -0.169838 0.527541 10 1 0 0.649465 -1.246836 0.602630 11 1 0 0.210085 0.197513 1.492940 12 6 0 1.870235 0.454159 0.169261 13 1 0 1.890319 1.530902 0.165850 14 6 0 2.956235 -0.218896 -0.146760 15 1 0 2.974959 -1.293365 -0.154117 16 1 0 3.872841 0.274704 -0.408144 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9039382 1.3638753 1.3466537 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56536 -0.52795 -0.49669 -0.48258 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43783 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85537 0.90361 0.92873 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99996 1.01560 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10508 1.11892 1.12369 1.12455 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27302 1.30310 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36849 1.39495 1.39599 1.42240 Alpha virt. eigenvalues -- 1.43027 1.46180 1.62116 1.66279 1.72140 Alpha virt. eigenvalues -- 1.76261 1.81100 1.98568 2.16363 2.22782 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195557 0.399800 0.396010 0.544573 -0.040981 -0.080095 2 H 0.399800 0.469526 -0.021667 -0.054801 0.002309 -0.001949 3 H 0.396010 -0.021667 0.466153 -0.051144 -0.002115 0.002628 4 C 0.544573 -0.054801 -0.051144 5.268850 0.398240 0.273819 5 H -0.040981 0.002309 -0.002115 0.398240 0.459303 -0.040148 6 C -0.080095 -0.001949 0.002628 0.273819 -0.040148 5.462920 7 H 0.001784 0.002263 0.000055 -0.049632 0.002211 0.391656 8 H 0.000949 0.000058 -0.000059 -0.045516 -0.000551 0.382645 9 C 0.000762 0.000056 -0.000070 -0.082162 -0.000139 0.234623 10 H 0.000182 0.000003 0.000000 -0.000105 0.001404 -0.043495 11 H 0.000917 0.000061 -0.000010 0.000961 0.000209 -0.049127 12 C -0.000055 -0.000001 0.000001 0.004459 -0.000032 -0.082163 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000760 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001784 0.000949 0.000762 0.000182 0.000917 -0.000055 2 H 0.002263 0.000058 0.000056 0.000003 0.000061 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049632 -0.045516 -0.082162 -0.000105 0.000961 0.004459 5 H 0.002211 -0.000551 -0.000139 0.001404 0.000209 -0.000032 6 C 0.391656 0.382645 0.234623 -0.043495 -0.049127 -0.082163 7 H 0.499264 -0.022571 -0.043499 0.002813 -0.001044 -0.000104 8 H -0.022571 0.500987 -0.049128 -0.001045 0.003367 0.000961 9 C -0.043499 -0.049128 5.462916 0.391654 0.382645 0.273838 10 H 0.002813 -0.001045 0.391654 0.499262 -0.022572 -0.049627 11 H -0.001044 0.003367 0.382645 -0.022572 0.500993 -0.045516 12 C -0.000104 0.000961 0.273838 -0.049627 -0.045516 5.268845 13 H 0.001403 0.000209 -0.040146 0.002211 -0.000553 0.398241 14 C 0.000182 0.000919 -0.080102 0.001784 0.000952 0.544562 15 H 0.000003 0.000062 -0.001950 0.002262 0.000058 -0.054802 16 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051142 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000760 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000919 0.000062 -0.000010 9 C -0.040146 -0.080102 -0.001950 0.002628 10 H 0.002211 0.001784 0.002262 0.000055 11 H -0.000553 0.000952 0.000058 -0.000059 12 C 0.398241 0.544562 -0.054802 -0.051142 13 H 0.459299 -0.040979 0.002309 -0.002115 14 C -0.040979 5.195565 0.399802 0.396009 15 H 0.002309 0.399802 0.469527 -0.021667 16 H -0.002115 0.396009 -0.021667 0.466152 Mulliken charges: 1 1 C -0.419406 2 H 0.204342 3 H 0.210218 4 C -0.207454 5 H 0.220289 6 C -0.451922 7 H 0.215217 8 H 0.228723 9 C -0.451926 10 H 0.215215 11 H 0.228717 12 C -0.207463 13 H 0.220292 14 C -0.419401 15 H 0.204341 16 H 0.210218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004847 4 C 0.012835 6 C -0.007981 9 C -0.007995 12 C 0.012829 14 C -0.004842 Electronic spatial extent (au): = 910.2603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8997 YY= -36.1943 ZZ= -42.0929 XY= -0.0378 XZ= -1.6270 YZ= 0.2380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1625 YY= 2.8680 ZZ= -3.0306 XY= -0.0378 XZ= -1.6270 YZ= 0.2380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0034 YYY= 0.0002 ZZZ= 0.0005 XYY= 0.0001 XXY= 0.0017 XXZ= -0.0036 XZZ= 0.0015 YZZ= 0.0000 YYZ= 0.0004 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1373 YYYY= -93.2280 ZZZZ= -87.8272 XXXY= 3.8973 XXXZ= -36.2275 YYYX= -1.7142 YYYZ= 0.1250 ZZZX= -1.0236 ZZZY= 1.3287 XXYY= -183.1994 XXZZ= -217.8892 YYZZ= -33.4090 XXYZ= -1.2413 YYXZ= -0.6166 ZZXY= -0.2025 N-N= 2.130943302959D+02 E-N=-9.643635758986D+02 KE= 2.312827887133D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|YQW13|01-Feb-2016| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-0.718622818,-0.1737022236,-0.2651302671|H,-1.398057 0947,-1.0063159049,-0.2681389354|H,0.3080724771,-0.3966502845,-0.48494 71523|C,-1.124206298,1.0521247034,-0.0099173043|H,-0.4134169775,1.8611 552971,-0.0164445202|C,-2.5440194656,1.4373059099,0.3254171328|H,-3.19 7979635,0.5797618043,0.2085377813|H,-2.8887418519,2.2106815854,-0.3539 041621|C,-2.6554632524,1.9770264912,1.7772558686|H,-2.0015638398,2.834 6064535,1.8941712972|H,-2.3107376612,1.2036715112,2.4565880555|C,-4.07 53295213,2.3621104835,2.1126083151|H,-4.7859588209,1.5529454501,2.1195 925003|C,-4.4810848661,3.5879887643,2.3672757492|H,-3.8017764207,4.420 7072605,2.3698532524|H,-5.5078028741,3.8108958186,2.587029869||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=6.742e-009|RMSF=1.046 e-005|Dipole=-0.000009,-0.0000031,0.0000058|Quadrupole=1.1223183,1.595 5306,-2.7178489,0.7445865,-0.3809786,0.137483|PG=C01 [X(C6H10)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 14:55:23 2016.