Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- Optimisation - 1,5-hexadiene (gauche) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54394 -0.16948 -0.5274 H 0.21024 0.19829 -1.49271 H 0.64945 -1.24645 -0.60303 C -0.54394 0.16948 0.5274 H -0.10365 0.7635 1.32114 H -0.89564 -0.75913 0.96605 C -1.69875 0.91546 -0.09435 H -2.26319 0.36683 -0.82934 C -2.02916 2.15806 0.18673 H -1.4901 2.73708 0.91405 H -2.85341 2.64818 -0.29549 C 1.10049 1.08018 -1.16397 H 0.39947 1.65711 -1.74321 C 2.3422 1.49817 -1.03881 H 3.07006 0.94973 -0.46934 H 2.68467 2.40386 -1.50204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.5527 estimate D2E/DX2 ! ! R4 R(1,12) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0856 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,9) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0746 estimate D2E/DX2 ! ! R11 R(9,11) 1.0734 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7137 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3455 estimate D2E/DX2 ! ! A3 A(2,1,12) 57.1552 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4049 estimate D2E/DX2 ! ! A5 A(3,1,12) 139.1984 estimate D2E/DX2 ! ! A6 A(4,1,12) 111.3601 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4049 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3455 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3601 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7137 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9638 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9659 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.4995 estimate D2E/DX2 ! ! A14 A(4,7,9) 124.8139 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6788 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.8239 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.8666 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.3092 estimate D2E/DX2 ! ! A19 A(1,12,13) 115.4995 estimate D2E/DX2 ! ! A20 A(1,12,14) 124.8139 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6788 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8239 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8666 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3092 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -122.8279 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -1.0619 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 120.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 2.8279 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -118.234 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -61.766 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -178.9381 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 34.3073 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -146.7168 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 113.143 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -67.8811 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -64.3075 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 114.6684 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 64.3075 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -114.6684 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -174.2514 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 6.7727 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -55.802 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 125.2221 estimate D2E/DX2 ! ! D22 D(4,7,9,10) -1.079 estimate D2E/DX2 ! ! D23 D(4,7,9,11) 179.1028 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 179.9849 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.1668 estimate D2E/DX2 ! ! D26 D(1,12,14,15) 1.079 estimate D2E/DX2 ! ! D27 D(1,12,14,16) -179.1028 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9849 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1668 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 0.543935 -0.169483 -0.527400 2 1 0 0.210239 0.198291 -1.492709 3 1 0 0.649449 -1.246454 -0.603025 4 6 0 -0.543935 0.169483 0.527400 5 1 0 -0.103651 0.763497 1.321136 6 1 0 -0.895641 -0.759131 0.966047 7 6 0 -1.698747 0.915455 -0.094346 8 1 0 -2.263186 0.366831 -0.829335 9 6 0 -2.029159 2.158055 0.186725 10 1 0 -1.490099 2.737085 0.914054 11 1 0 -2.853405 2.648183 -0.295494 12 6 0 1.100491 1.080178 -1.163974 13 1 0 0.399474 1.657108 -1.743212 14 6 0 2.342203 1.498167 -1.038815 15 1 0 3.070060 0.949726 -0.469337 16 1 0 2.684667 2.403863 -1.502038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.084767 1.752635 0.000000 4 C 1.552727 2.156490 2.169540 0.000000 5 H 2.169540 2.887163 2.882613 1.084767 0.000000 6 H 2.156490 2.860963 2.255388 1.085556 1.752635 7 C 2.528686 2.472645 3.232125 1.508852 2.137993 8 H 2.873800 2.566380 3.337267 2.198978 3.073347 9 C 3.542347 3.417028 4.403332 2.505268 2.634248 10 H 3.829259 3.889619 4.769463 2.763568 2.446018 11 H 4.419835 4.101367 5.247167 3.486368 3.704954 12 C 1.508852 1.295508 2.435430 2.528686 2.779572 13 H 2.198978 1.492216 3.129407 2.873800 3.231394 14 C 2.505268 2.537906 3.253963 3.542347 3.477256 15 H 2.763568 3.128981 3.271152 3.829259 3.648687 16 H 3.486368 3.314729 4.274945 4.419835 4.293697 6 7 8 9 10 6 H 0.000000 7 C 2.138610 0.000000 8 H 2.522175 1.076935 0.000000 9 C 3.225241 1.316141 2.072591 0.000000 10 H 3.546774 2.092544 3.042232 1.074648 0.000000 11 H 4.127241 2.091899 2.416177 1.073379 1.824695 12 C 3.450303 3.001162 3.454732 3.575041 3.711429 13 H 3.854299 2.769719 3.096732 3.142271 3.434807 14 C 4.427019 4.190567 4.746937 4.587615 4.476065 15 H 4.550528 4.783651 5.377070 5.281336 5.089546 16 H 5.377228 4.838520 5.392892 5.013232 4.834999 11 12 13 14 15 11 H 0.000000 12 C 4.341220 0.000000 13 H 3.695855 1.076935 0.000000 14 C 5.373026 1.316141 2.072591 0.000000 15 H 6.164610 2.092544 3.042232 1.074648 0.000000 16 H 5.673243 2.091899 2.416177 1.073379 1.824695 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 -0.707389 1.042956 -0.209187 2 1 0 -0.654645 0.468267 -1.128634 3 1 0 -0.918825 2.073053 -0.475486 4 6 0 0.674036 0.965426 0.495524 5 1 0 0.546713 0.563453 1.494987 6 1 0 1.065293 1.973389 0.592276 7 6 0 1.641625 0.109833 -0.284454 8 1 0 1.908380 0.482368 -1.259056 9 6 0 2.142637 -1.032196 0.136240 10 1 0 1.900124 -1.435805 1.102240 11 1 0 2.818073 -1.610457 -0.465044 12 6 0 -1.327016 -0.324948 -0.355932 13 1 0 -0.790956 -1.011189 -0.989575 14 6 0 -2.432937 -0.716792 0.240409 15 1 0 -2.995104 -0.060805 0.879563 16 1 0 -2.824789 -1.707950 0.113130 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4704713 2.0830215 1.7480773 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 220.1504980983 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723211. 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) = -231.539234396 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0005 ********************************************************************** 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 -- -11.19933 -11.16949 -11.16297 -11.16129 -11.15552 Alpha occ. eigenvalues -- -11.15412 -1.12864 -1.05814 -0.97843 -0.89792 Alpha occ. eigenvalues -- -0.77263 -0.74218 -0.65488 -0.65248 -0.61492 Alpha occ. eigenvalues -- -0.58838 -0.56594 -0.51617 -0.49400 -0.48371 Alpha occ. eigenvalues -- -0.40417 -0.35619 -0.33358 Alpha virt. eigenvalues -- 0.16569 0.19193 0.27996 0.29479 0.30769 Alpha virt. eigenvalues -- 0.31968 0.32883 0.34024 0.36354 0.37060 Alpha virt. eigenvalues -- 0.38806 0.41350 0.45132 0.51849 0.54082 Alpha virt. eigenvalues -- 0.56470 0.60551 0.86029 0.91976 0.93628 Alpha virt. eigenvalues -- 0.94049 0.98115 1.00608 1.01877 1.06899 Alpha virt. eigenvalues -- 1.09337 1.10814 1.11953 1.13207 1.13524 Alpha virt. eigenvalues -- 1.15672 1.23620 1.27777 1.30569 1.31582 Alpha virt. eigenvalues -- 1.34017 1.34972 1.37316 1.39120 1.39858 Alpha virt. eigenvalues -- 1.43405 1.47584 1.64144 1.65306 1.69829 Alpha virt. eigenvalues -- 1.73887 1.83387 2.01971 2.04219 2.28054 Alpha virt. eigenvalues -- 2.54047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.625804 0.310491 0.392754 0.255362 -0.045892 -0.044574 2 H 0.310491 0.709940 -0.027403 -0.042416 0.006196 -0.000128 3 H 0.392754 -0.027403 0.434201 -0.039741 0.000421 -0.001626 4 C 0.255362 -0.042416 -0.039741 5.420159 0.392553 0.387618 5 H -0.045892 0.006196 0.000421 0.392553 0.501818 -0.023543 6 H -0.044574 -0.000128 -0.001626 0.387618 -0.023543 0.505470 7 C -0.093206 -0.011803 0.003559 0.270264 -0.056018 -0.043933 8 H 0.000943 0.002469 -0.000094 -0.039666 0.002254 -0.000846 9 C 0.000581 0.000895 -0.000041 -0.081891 0.002520 0.001098 10 H 0.000002 0.000066 -0.000002 -0.001597 0.002398 0.000048 11 H -0.000091 -0.000026 0.000001 0.002622 0.000049 -0.000058 12 C 0.242449 -0.219505 -0.006513 -0.101464 -0.005002 0.003818 13 H -0.063989 -0.069818 0.002107 0.003686 -0.000523 0.000032 14 C -0.085500 0.025751 -0.001958 -0.001695 0.002061 -0.000024 15 H 0.000366 -0.000397 0.000355 0.000027 0.000019 0.000000 16 H 0.003073 -0.001317 0.000012 -0.000040 -0.000031 0.000000 7 8 9 10 11 12 1 C -0.093206 0.000943 0.000581 0.000002 -0.000091 0.242449 2 H -0.011803 0.002469 0.000895 0.000066 -0.000026 -0.219505 3 H 0.003559 -0.000094 -0.000041 -0.000002 0.000001 -0.006513 4 C 0.270264 -0.039666 -0.081891 -0.001597 0.002622 -0.101464 5 H -0.056018 0.002254 0.002520 0.002398 0.000049 -0.005002 6 H -0.043933 -0.000846 0.001098 0.000048 -0.000058 0.003818 7 C 5.325101 0.396959 0.534944 -0.054019 -0.051937 0.005898 8 H 0.396959 0.459428 -0.041812 0.002292 -0.002064 -0.000186 9 C 0.534944 -0.041812 5.204141 0.399460 0.395541 -0.000087 10 H -0.054019 0.002292 0.399460 0.463742 -0.021658 0.000091 11 H -0.051937 -0.002064 0.395541 -0.021658 0.470671 0.000028 12 C 0.005898 -0.000186 -0.000087 0.000091 0.000028 5.583094 13 H 0.005483 -0.000093 0.001791 -0.000027 0.000062 0.436012 14 C -0.000348 0.000006 0.000056 0.000023 0.000000 0.517441 15 H -0.000005 0.000000 -0.000001 0.000000 0.000000 -0.049717 16 H 0.000007 0.000000 0.000002 0.000000 0.000000 -0.054983 13 14 15 16 1 C -0.063989 -0.085500 0.000366 0.003073 2 H -0.069818 0.025751 -0.000397 -0.001317 3 H 0.002107 -0.001958 0.000355 0.000012 4 C 0.003686 -0.001695 0.000027 -0.000040 5 H -0.000523 0.002061 0.000019 -0.000031 6 H 0.000032 -0.000024 0.000000 0.000000 7 C 0.005483 -0.000348 -0.000005 0.000007 8 H -0.000093 0.000006 0.000000 0.000000 9 C 0.001791 0.000056 -0.000001 0.000002 10 H -0.000027 0.000023 0.000000 0.000000 11 H 0.000062 0.000000 0.000000 0.000000 12 C 0.436012 0.517441 -0.049717 -0.054983 13 H 0.481710 -0.051198 0.002130 0.001125 14 C -0.051198 5.196636 0.397950 0.387994 15 H 0.002130 0.397950 0.450400 -0.020218 16 H 0.001125 0.387994 -0.020218 0.480703 Mulliken charges: 1 1 C -0.498575 2 H 0.317004 3 H 0.243966 4 C -0.423780 5 H 0.220720 6 H 0.216649 7 C -0.230944 8 H 0.220411 9 C -0.417198 10 H 0.209183 11 H 0.206861 12 C -0.351375 13 H 0.251511 14 C -0.387196 15 H 0.219091 16 H 0.203672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062395 4 C 0.013589 7 C -0.010534 9 C -0.001154 12 C -0.099864 14 C 0.035567 Electronic spatial extent (au): = 740.6320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1917 Y= -0.1778 Z= -0.7173 Tot= 0.7634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2657 YY= -37.3538 ZZ= -38.7650 XY= 0.2351 XZ= -1.2177 YZ= -0.1372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4709 YY= 1.4411 ZZ= 0.0298 XY= 0.2351 XZ= -1.2177 YZ= -0.1372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7296 YYY= 1.9449 ZZZ= 0.0580 XYY= 0.6487 XXY= -6.5834 XXZ= 0.8182 XZZ= 2.0079 YZZ= -1.0502 YYZ= -0.9417 XYZ= -0.5373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -713.7326 YYYY= -216.5928 ZZZZ= -94.0241 XXXY= -2.2931 XXXZ= -29.4577 YYYX= 1.9682 YYYZ= -1.6144 ZZZX= -2.7257 ZZZY= -0.3594 XXYY= -142.9337 XXZZ= -132.0122 YYZZ= -55.0451 XXYZ= 0.2351 YYXZ= 2.0810 ZZXY= -2.2491 N-N= 2.201504980983D+02 E-N=-9.783053556555D+02 KE= 2.314161140289D+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 -0.063128998 0.010353882 -0.018150204 2 1 -0.083142817 -0.097204219 -0.023827571 3 1 0.039571909 0.013991666 -0.002056814 4 6 0.005553456 0.003127702 -0.001054140 5 1 -0.000946960 -0.000379216 0.000650538 6 1 -0.001400453 0.000392847 -0.000331599 7 6 -0.003357255 0.000091756 0.003487872 8 1 0.000266361 -0.000750646 0.000065604 9 6 -0.000564212 0.001214325 0.000025007 10 1 0.000098399 -0.000291356 -0.000128543 11 1 -0.000182025 0.000184449 -0.000208209 12 6 0.097787393 0.049659154 0.043434772 13 1 0.003591279 0.014109630 0.008031440 14 6 0.007565115 0.005399976 -0.006156962 15 1 -0.002760353 0.000308448 0.000245601 16 1 0.001049159 -0.000208398 -0.004026792 ------------------------------------------------------------------- Cartesian Forces: Max 0.097787393 RMS 0.027961805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085721832 RMS 0.021760757 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 --- 0.00230 0.00649 0.00649 0.01561 0.01716 Eigenvalues --- 0.01716 0.03198 0.03198 0.03198 0.03198 Eigenvalues --- 0.04205 0.05449 0.06591 0.06966 0.09094 Eigenvalues --- 0.12677 0.15987 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20916 0.21957 Eigenvalues --- 0.22000 0.22000 0.27421 0.31466 0.31466 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36367 Eigenvalues --- 0.36367 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62903 0.62903 RFO step: Lambda=-1.39356557D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.09303776 RMS(Int)= 0.00681581 Iteration 2 RMS(Cart)= 0.00719129 RMS(Int)= 0.00186722 Iteration 3 RMS(Cart)= 0.00016001 RMS(Int)= 0.00186486 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00186486 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00186486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.01381 0.00000 0.01648 0.01648 2.06789 R2 2.04991 -0.00990 0.00000 -0.01179 -0.01179 2.03812 R3 2.93423 0.00286 0.00000 0.00406 0.00406 2.93829 R4 2.85132 0.07940 0.00000 0.10281 0.10281 2.95413 R5 2.04991 -0.00012 0.00000 -0.00014 -0.00014 2.04977 R6 2.05140 -0.00002 0.00000 -0.00002 -0.00002 2.05138 R7 2.85132 0.00175 0.00000 0.00226 0.00226 2.85358 R8 2.03511 0.00020 0.00000 0.00023 0.00023 2.03534 R9 2.48715 0.00114 0.00000 0.00087 0.00087 2.48802 R10 2.03079 -0.00019 0.00000 -0.00023 -0.00023 2.03056 R11 2.02839 0.00032 0.00000 0.00037 0.00037 2.02876 R12 2.03511 0.00090 0.00000 0.00105 0.00105 2.03617 R13 2.48715 0.00632 0.00000 0.00484 0.00484 2.49198 R14 2.03079 -0.00190 0.00000 -0.00220 -0.00220 2.02859 R15 2.02839 0.00190 0.00000 0.00220 0.00220 2.03059 A1 1.87996 -0.04294 0.00000 -0.10135 -0.09592 1.78404 A2 1.89099 -0.02655 0.00000 -0.05744 -0.06368 1.82730 A3 0.99755 0.08572 0.00000 0.24563 0.25005 1.24760 A4 1.90948 0.02325 0.00000 0.03517 0.03130 1.94078 A5 2.42947 -0.01557 0.00000 -0.03416 -0.03842 2.39105 A6 1.94360 -0.00637 0.00000 0.00391 0.00250 1.94610 A7 1.90948 -0.00127 0.00000 -0.00080 -0.00081 1.90867 A8 1.89099 -0.00136 0.00000 -0.00181 -0.00179 1.88920 A9 1.94360 0.00731 0.00000 0.01234 0.01234 1.95594 A10 1.87996 0.00078 0.00000 0.00003 0.00002 1.87997 A11 1.91923 -0.00212 0.00000 -0.00301 -0.00303 1.91620 A12 1.91927 -0.00353 0.00000 -0.00713 -0.00713 1.91214 A13 2.01585 -0.00137 0.00000 -0.00250 -0.00250 2.01335 A14 2.17841 0.00119 0.00000 0.00195 0.00195 2.18037 A15 2.08879 0.00018 0.00000 0.00054 0.00054 2.08933 A16 2.12623 -0.00036 0.00000 -0.00071 -0.00071 2.12551 A17 2.12697 0.00019 0.00000 0.00038 0.00038 2.12735 A18 2.02998 0.00017 0.00000 0.00034 0.00034 2.03032 A19 2.01585 0.00736 0.00000 0.01545 0.01545 2.03130 A20 2.17841 0.00619 0.00000 0.01013 0.01013 2.18854 A21 2.08879 -0.01356 0.00000 -0.02562 -0.02562 2.06317 A22 2.12623 -0.00200 0.00000 -0.00393 -0.00393 2.12229 A23 2.12697 0.00045 0.00000 0.00087 0.00086 2.12784 A24 2.02998 0.00155 0.00000 0.00303 0.00303 2.03300 D1 -2.14375 -0.04668 0.00000 -0.13011 -0.12927 -2.27302 D2 2.09440 -0.04614 0.00000 -0.12868 -0.12784 1.96656 D3 -0.01853 -0.04542 0.00000 -0.12633 -0.12549 -0.14402 D4 2.09440 0.00683 0.00000 0.00416 0.00189 2.09628 D5 0.04936 0.00737 0.00000 0.00559 0.00332 0.05268 D6 -2.06357 0.00809 0.00000 0.00794 0.00567 -2.05790 D7 -1.07802 0.03838 0.00000 0.12214 0.12356 -0.95446 D8 -3.12306 0.03893 0.00000 0.12357 0.12499 -2.99807 D9 1.04720 0.03965 0.00000 0.12591 0.12734 1.17454 D10 0.59878 -0.01146 0.00000 -0.03213 -0.02713 0.57165 D11 -2.56069 -0.01229 0.00000 -0.03514 -0.03016 -2.59085 D12 1.97472 0.03854 0.00000 0.14023 0.13581 2.11053 D13 -1.18475 0.03771 0.00000 0.13722 0.13278 -1.05197 D14 -1.12238 -0.00819 0.00000 -0.03247 -0.03302 -1.15540 D15 2.00134 -0.00903 0.00000 -0.03548 -0.03605 1.96529 D16 1.12238 -0.00028 0.00000 -0.00099 -0.00100 1.12138 D17 -2.00134 -0.00022 0.00000 -0.00077 -0.00078 -2.00212 D18 -3.04126 0.00153 0.00000 0.00416 0.00415 -3.03711 D19 0.11821 0.00159 0.00000 0.00437 0.00436 0.12257 D20 -0.97393 -0.00096 0.00000 -0.00198 -0.00196 -0.97589 D21 2.18554 -0.00091 0.00000 -0.00177 -0.00175 2.18379 D22 -0.01883 0.00001 0.00000 0.00004 0.00004 -0.01879 D23 3.12593 -0.00012 0.00000 -0.00041 -0.00041 3.12552 D24 3.14133 0.00008 0.00000 0.00030 0.00030 -3.14156 D25 0.00291 -0.00005 0.00000 -0.00016 -0.00016 0.00275 D26 0.01883 -0.00059 0.00000 -0.00178 -0.00180 0.01703 D27 -3.12593 -0.00283 0.00000 -0.00949 -0.00951 -3.13544 D28 -3.14133 -0.00124 0.00000 -0.00450 -0.00448 3.13737 D29 -0.00291 -0.00349 0.00000 -0.01221 -0.01219 -0.01510 Item Value Threshold Converged? Maximum Force 0.085722 0.000450 NO RMS Force 0.021761 0.000300 NO Maximum Displacement 0.360730 0.001800 NO RMS Displacement 0.097097 0.001200 NO Predicted change in Energy=-7.340685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513481 -0.155064 -0.574393 2 1 0 0.019349 0.075025 -1.523254 3 1 0 0.658709 -1.221410 -0.645372 4 6 0 -0.539125 0.197781 0.514261 5 1 0 -0.078752 0.825806 1.269379 6 1 0 -0.851365 -0.723395 0.996289 7 6 0 -1.744198 0.897547 -0.067439 8 1 0 -2.329816 0.311957 -0.756053 9 6 0 -2.093593 2.139740 0.193953 10 1 0 -1.533652 2.753746 0.875181 11 1 0 -2.954197 2.594152 -0.259292 12 6 0 1.168362 1.130488 -1.176273 13 1 0 0.520341 1.776476 -1.745270 14 6 0 2.428114 1.489120 -1.023365 15 1 0 3.119963 0.888550 -0.463880 16 1 0 2.819073 2.390337 -1.458794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094279 0.000000 3 H 1.078528 1.691213 0.000000 4 C 1.554878 2.116230 2.189443 0.000000 5 H 2.170792 2.893457 2.898485 1.084694 0.000000 6 H 2.157046 2.782753 2.285475 1.085546 1.752579 7 C 2.542068 2.430235 3.255449 1.510049 2.136806 8 H 2.887118 2.482602 3.360766 2.198479 3.071433 9 C 3.557149 3.417070 4.424586 2.508021 2.634871 10 H 3.840989 3.916612 4.787525 2.766280 2.447260 11 H 4.436470 4.097020 5.268839 3.489061 3.705680 12 C 1.563257 1.598320 2.464351 2.577471 2.762125 13 H 2.258727 1.787517 3.196286 2.953003 3.217265 14 C 2.563344 2.837552 3.258933 3.582786 3.461363 15 H 2.809820 3.376078 3.246943 3.850045 3.638667 16 H 3.546405 3.633632 4.286437 4.469647 4.276456 6 7 8 9 10 6 H 0.000000 7 C 2.134507 0.000000 8 H 2.515645 1.077058 0.000000 9 C 3.222485 1.316603 2.073428 0.000000 10 H 3.545517 2.092448 3.042555 1.074528 0.000000 11 H 4.123651 2.092695 2.417651 1.073574 1.824951 12 C 3.498028 3.125185 3.617157 3.679192 3.760893 13 H 3.955638 2.952249 3.353619 3.274934 3.469972 14 C 4.441757 4.321105 4.908673 4.727685 4.571581 15 H 4.527903 4.880299 5.487979 5.401794 5.189236 16 H 5.403228 4.998774 5.596836 5.189283 4.952345 11 12 13 14 15 11 H 0.000000 12 C 4.469749 0.000000 13 H 3.866411 1.077493 0.000000 14 C 5.547448 1.318702 2.059932 0.000000 15 H 6.312397 2.091599 3.031239 1.073481 0.000000 16 H 5.900084 2.095683 2.396470 1.074542 1.826404 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 -0.675577 1.038462 -0.237222 2 1 0 -0.471067 0.628502 -1.230979 3 1 0 -0.908794 2.067945 -0.458579 4 6 0 0.674783 0.919084 0.524305 5 1 0 0.504251 0.449877 1.487282 6 1 0 1.051610 1.920605 0.706968 7 6 0 1.697958 0.128460 -0.255617 8 1 0 2.010463 0.570466 -1.186758 9 6 0 2.194365 -1.033561 0.114156 10 1 0 1.906084 -1.504651 1.035883 11 1 0 2.910687 -1.561303 -0.486619 12 6 0 -1.389096 -0.347103 -0.359173 13 1 0 -0.896355 -1.087559 -0.967384 14 6 0 -2.518499 -0.679525 0.234897 15 1 0 -3.052660 0.014133 0.856084 16 1 0 -2.957824 -1.652923 0.116026 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5852229 1.9715288 1.6787667 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 217.4087853694 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= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.009959 0.003398 0.004093 Ang= -1.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722985. 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) = -231.604790751 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0016 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 -0.064983548 0.048510264 -0.061324509 2 1 -0.048125193 -0.058567466 -0.000444847 3 1 0.040893758 0.007423436 0.006358337 4 6 0.008144746 0.001942003 0.006697594 5 1 -0.001071789 -0.001199882 0.001016233 6 1 -0.001366629 0.000426101 0.000625406 7 6 -0.000212677 0.000447390 0.000982909 8 1 0.000235770 -0.000372209 0.000114595 9 6 0.000068280 0.000240076 0.000286583 10 1 0.000108656 -0.000115333 -0.000095378 11 1 -0.000072224 -0.000128560 -0.000009337 12 6 0.068563524 0.004921311 0.043145071 13 1 -0.003141613 -0.003931188 0.006975723 14 6 0.000970443 0.000356723 -0.002948410 15 1 -0.000400817 0.000420067 0.000265605 16 1 0.000389314 -0.000372734 -0.001645573 ------------------------------------------------------------------- Cartesian Forces: Max 0.068563524 RMS 0.022660304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055258517 RMS 0.013312945 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= -6.56D-02 DEPred=-7.34D-02 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 5.0454D-01 1.4290D+00 Trust test= 8.93D-01 RLast= 4.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00649 0.00657 0.01686 0.01718 Eigenvalues --- 0.01809 0.03198 0.03198 0.03198 0.03201 Eigenvalues --- 0.04134 0.05431 0.07686 0.09188 0.09463 Eigenvalues --- 0.12753 0.15008 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17308 0.21829 0.21926 Eigenvalues --- 0.22000 0.22406 0.27410 0.31465 0.35184 Eigenvalues --- 0.35330 0.35363 0.35424 0.36249 0.36367 Eigenvalues --- 0.36646 0.36649 0.36804 0.36806 0.43646 Eigenvalues --- 0.62903 0.62999 RFO step: Lambda=-6.74606593D-02 EMin= 2.29908746D-03 Quartic linear search produced a step of 1.59661. Iteration 1 RMS(Cart)= 0.12842712 RMS(Int)= 0.07362468 Iteration 2 RMS(Cart)= 0.10819526 RMS(Int)= 0.03116969 Iteration 3 RMS(Cart)= 0.02095459 RMS(Int)= 0.02549333 Iteration 4 RMS(Cart)= 0.00352902 RMS(Int)= 0.02546264 Iteration 5 RMS(Cart)= 0.00033926 RMS(Int)= 0.02546233 Iteration 6 RMS(Cart)= 0.00003593 RMS(Int)= 0.02546233 Iteration 7 RMS(Cart)= 0.00000393 RMS(Int)= 0.02546233 Iteration 8 RMS(Cart)= 0.00000042 RMS(Int)= 0.02546233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06789 0.00980 0.02632 0.01212 0.03844 2.10633 R2 2.03812 -0.00225 -0.01882 0.01694 -0.00188 2.03624 R3 2.93829 0.00307 0.00649 0.00997 0.01646 2.95475 R4 2.95413 0.01132 0.16415 -0.18978 -0.02564 2.92849 R5 2.04977 -0.00044 -0.00022 -0.00203 -0.00225 2.04752 R6 2.05138 0.00031 -0.00003 0.00171 0.00168 2.05306 R7 2.85358 -0.00056 0.00361 -0.00898 -0.00537 2.84821 R8 2.03534 0.00000 0.00037 -0.00056 -0.00019 2.03515 R9 2.48802 0.00000 0.00139 -0.00201 -0.00062 2.48740 R10 2.03056 -0.00007 -0.00036 0.00019 -0.00017 2.03039 R11 2.02876 0.00001 0.00059 -0.00086 -0.00028 2.02848 R12 2.03617 -0.00415 0.00168 -0.02437 -0.02269 2.01348 R13 2.49198 0.00052 0.00773 -0.00954 -0.00181 2.49017 R14 2.02859 -0.00035 -0.00352 0.00355 0.00003 2.02862 R15 2.03059 0.00050 0.00351 -0.00281 0.00070 2.03129 A1 1.78404 -0.02174 -0.15315 0.06075 -0.01399 1.77005 A2 1.82730 -0.01716 -0.10167 0.00969 -0.13798 1.68932 A3 1.24760 0.05526 0.39924 0.15197 0.59404 1.84164 A4 1.94078 0.02204 0.04998 0.11077 0.06918 2.00995 A5 2.39105 -0.02907 -0.06134 -0.20466 -0.25746 2.13359 A6 1.94610 0.00372 0.00399 0.06061 -0.00693 1.93916 A7 1.90867 0.00050 -0.00129 0.01055 0.00924 1.91791 A8 1.88920 0.00059 -0.00285 0.01424 0.01141 1.90061 A9 1.95594 0.00131 0.01970 -0.02054 -0.00083 1.95511 A10 1.87997 -0.00052 0.00003 -0.00945 -0.00954 1.87043 A11 1.91620 -0.00076 -0.00484 -0.00059 -0.00548 1.91072 A12 1.91214 -0.00116 -0.01139 0.00634 -0.00507 1.90706 A13 2.01335 -0.00044 -0.00399 0.00239 -0.00160 2.01174 A14 2.18037 -0.00003 0.00312 -0.00540 -0.00228 2.17809 A15 2.08933 0.00047 0.00087 0.00306 0.00392 2.09325 A16 2.12551 -0.00010 -0.00114 0.00093 -0.00021 2.12530 A17 2.12735 -0.00008 0.00060 -0.00180 -0.00120 2.12615 A18 2.03032 0.00018 0.00054 0.00087 0.00141 2.03173 A19 2.03130 -0.01039 0.02467 -0.13778 -0.11314 1.91815 A20 2.18854 0.00857 0.01617 0.04090 0.05704 2.24557 A21 2.06317 0.00183 -0.04091 0.09721 0.05627 2.11944 A22 2.12229 0.00006 -0.00628 0.01147 0.00517 2.12746 A23 2.12784 -0.00025 0.00138 -0.00490 -0.00353 2.12430 A24 2.03300 0.00018 0.00483 -0.00652 -0.00171 2.03129 D1 -2.27302 -0.02697 -0.20640 -0.03120 -0.23289 -2.50591 D2 1.96656 -0.02696 -0.20411 -0.03373 -0.23314 1.73342 D3 -0.14402 -0.02672 -0.20036 -0.03830 -0.23395 -0.37797 D4 2.09628 -0.00247 0.00302 -0.15221 -0.16962 1.92666 D5 0.05268 -0.00245 0.00531 -0.15474 -0.16987 -0.11719 D6 -2.05790 -0.00221 0.00906 -0.15931 -0.17068 -2.22858 D7 -0.95446 0.02796 0.19728 0.14770 0.36071 -0.59375 D8 -2.99807 0.02797 0.19957 0.14517 0.36046 -2.63761 D9 1.17454 0.02821 0.20331 0.14061 0.35965 1.53419 D10 0.57165 -0.01068 -0.04332 -0.12961 -0.11999 0.45165 D11 -2.59085 -0.01032 -0.04815 -0.10905 -0.10487 -2.69573 D12 2.11053 0.02705 0.21684 0.20251 0.34322 2.45375 D13 -1.05197 0.02742 0.21200 0.22307 0.35834 -0.69363 D14 -1.15540 -0.00972 -0.05272 -0.17617 -0.20479 -1.36019 D15 1.96529 -0.00936 -0.05756 -0.15561 -0.18968 1.77561 D16 1.12138 0.00001 -0.00159 0.00355 0.00194 1.12332 D17 -2.00212 -0.00008 -0.00125 0.00049 -0.00078 -2.00290 D18 -3.03711 0.00099 0.00662 0.00271 0.00930 -3.02781 D19 0.12257 0.00091 0.00697 -0.00035 0.00658 0.12915 D20 -0.97589 -0.00079 -0.00314 -0.00536 -0.00844 -0.98434 D21 2.18379 -0.00087 -0.00279 -0.00842 -0.01116 2.17263 D22 -0.01879 0.00012 0.00007 0.00288 0.00295 -0.01584 D23 3.12552 0.00010 -0.00066 0.00410 0.00344 3.12896 D24 -3.14156 0.00004 0.00047 -0.00029 0.00018 -3.14138 D25 0.00275 0.00003 -0.00026 0.00093 0.00066 0.00341 D26 0.01703 -0.00058 -0.00288 -0.00820 -0.01149 0.00554 D27 -3.13544 -0.00154 -0.01518 -0.00238 -0.01798 3.12976 D28 3.13737 -0.00033 -0.00716 0.01014 0.00339 3.14076 D29 -0.01510 -0.00130 -0.01947 0.01596 -0.00310 -0.01821 Item Value Threshold Converged? Maximum Force 0.055259 0.000450 NO RMS Force 0.013313 0.000300 NO Maximum Displacement 0.759263 0.001800 NO RMS Displacement 0.210756 0.001200 NO Predicted change in Energy=-8.130278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424383 -0.054418 -0.776475 2 1 0 -0.382436 -0.130295 -1.541763 3 1 0 0.813147 -1.059376 -0.776051 4 6 0 -0.500742 0.301023 0.432908 5 1 0 -0.000404 1.007387 1.084589 6 1 0 -0.681534 -0.598952 1.014028 7 6 0 -1.819546 0.877296 -0.014693 8 1 0 -2.445936 0.207436 -0.579277 9 6 0 -2.220897 2.108110 0.223203 10 1 0 -1.619854 2.800939 0.782803 11 1 0 -3.167141 2.472830 -0.128720 12 6 0 1.283361 1.164245 -1.199033 13 1 0 0.692533 1.844887 -1.767284 14 6 0 2.551396 1.408350 -0.936461 15 1 0 3.153240 0.728203 -0.364111 16 1 0 3.043124 2.293189 -1.297984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114620 0.000000 3 H 1.077533 1.696739 0.000000 4 C 1.563586 2.024687 2.244676 0.000000 5 H 2.184361 2.887559 2.897473 1.083501 0.000000 6 H 2.173815 2.615563 2.377066 1.086435 1.746207 7 C 2.546295 2.326471 3.355806 1.507210 2.129465 8 H 2.888976 2.301841 3.502164 2.194780 3.064147 9 C 3.559971 3.391977 4.498544 2.503693 2.623770 10 H 3.842307 3.940425 4.821986 2.761235 2.435267 11 H 4.439101 4.065408 5.360803 3.484517 3.694302 12 C 1.549690 2.137329 2.311819 2.567374 2.624422 13 H 2.158927 2.260035 3.071129 2.940793 3.052007 14 C 2.586402 3.367668 3.022733 3.523761 3.279801 15 H 2.868659 3.824250 2.973410 3.764214 3.481688 16 H 3.555424 4.203233 4.060161 4.418563 4.073452 6 7 8 9 10 6 H 0.000000 7 C 2.129001 0.000000 8 H 2.510378 1.076955 0.000000 9 C 3.212978 1.316276 2.075374 0.000000 10 H 3.534567 2.091956 3.043670 1.074438 0.000000 11 H 4.113388 2.091589 2.419741 1.073428 1.825548 12 C 3.444897 3.333621 3.899646 3.897879 3.877512 13 H 3.949190 3.212218 3.733978 3.538277 3.572690 14 C 4.276155 4.498533 5.151999 4.960773 4.721705 15 H 4.285569 4.987276 5.627456 5.579466 5.328610 16 H 5.251948 5.224667 5.915800 5.482535 5.131360 11 12 13 14 15 11 H 0.000000 12 C 4.760771 0.000000 13 H 4.239846 1.065485 0.000000 14 C 5.872583 1.317742 2.082355 0.000000 15 H 6.560972 2.093723 3.044824 1.073500 0.000000 16 H 6.321934 2.093101 2.438544 1.074912 1.825768 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 -0.640453 0.953335 -0.327488 2 1 0 -0.085017 0.997971 -1.292826 3 1 0 -1.086421 1.933623 -0.292492 4 6 0 0.606934 0.757146 0.594650 5 1 0 0.359846 0.090127 1.411968 6 1 0 0.875190 1.714744 1.032127 7 6 0 1.788667 0.207811 -0.162593 8 1 0 2.183322 0.852789 -0.929459 9 6 0 2.329259 -0.974472 0.043680 10 1 0 1.959191 -1.641501 0.800342 11 1 0 3.165060 -1.322972 -0.532717 12 6 0 -1.491188 -0.340036 -0.398065 13 1 0 -1.032682 -1.040234 -1.057424 14 6 0 -2.615435 -0.621146 0.229222 15 1 0 -3.083324 0.078395 0.895648 16 1 0 -3.121868 -1.558767 0.088403 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3034544 1.8052138 1.6033779 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 215.6763871795 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= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999079 -0.042098 0.007631 -0.003235 Ang= -4.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722753. 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) = -231.672919946 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045282314 0.019526350 -0.031781681 2 1 0.023136470 -0.001958254 -0.004357871 3 1 0.020033449 0.005929114 0.012443420 4 6 0.012230867 -0.002026687 0.019441927 5 1 0.000195955 -0.001200770 0.001160370 6 1 -0.001262550 -0.000093642 0.000033288 7 6 0.000967869 0.002001375 -0.000862717 8 1 -0.000587326 0.000187667 -0.000050753 9 6 -0.000278795 -0.000276170 -0.000034920 10 1 0.000062345 -0.000043291 -0.000116543 11 1 -0.000047395 -0.000004809 0.000132927 12 6 -0.004821085 -0.025745704 0.005994214 13 1 0.000718557 0.009522491 -0.002942013 14 6 -0.004200234 -0.005068680 -0.000292726 15 1 0.000690550 -0.000780899 -0.000341669 16 1 -0.001556363 0.000031909 0.001574746 ------------------------------------------------------------------- Cartesian Forces: Max 0.045282314 RMS 0.011185063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023503479 RMS 0.006233125 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.81D-02 DEPred=-8.13D-02 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 1.21D+00 DXNew= 8.4853D-01 3.6195D+00 Trust test= 8.38D-01 RLast= 1.21D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00649 0.00662 0.01721 0.01791 Eigenvalues --- 0.02988 0.03198 0.03198 0.03199 0.03209 Eigenvalues --- 0.04110 0.05380 0.06691 0.09256 0.12198 Eigenvalues --- 0.12748 0.12789 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.17406 0.21903 0.21999 Eigenvalues --- 0.22269 0.22621 0.27458 0.31471 0.35330 Eigenvalues --- 0.35356 0.35424 0.35560 0.36367 0.36520 Eigenvalues --- 0.36647 0.36649 0.36805 0.36807 0.43962 Eigenvalues --- 0.62903 0.63064 RFO step: Lambda=-2.32563699D-02 EMin= 2.30020976D-03 Quartic linear search produced a step of 0.06494. Iteration 1 RMS(Cart)= 0.11240054 RMS(Int)= 0.00950394 Iteration 2 RMS(Cart)= 0.01313755 RMS(Int)= 0.00483055 Iteration 3 RMS(Cart)= 0.00009141 RMS(Int)= 0.00482968 Iteration 4 RMS(Cart)= 0.00000262 RMS(Int)= 0.00482968 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00482968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10633 -0.01362 0.00250 -0.03748 -0.03498 2.07135 R2 2.03624 0.00170 -0.00012 0.00388 0.00376 2.04000 R3 2.95475 0.00823 0.00107 0.02658 0.02765 2.98240 R4 2.92849 -0.02350 -0.00166 -0.06017 -0.06183 2.86666 R5 2.04752 0.00001 -0.00015 0.00016 0.00001 2.04754 R6 2.05306 0.00031 0.00011 0.00069 0.00080 2.05386 R7 2.84821 0.00089 -0.00035 0.00313 0.00278 2.85099 R8 2.03515 0.00025 -0.00001 0.00067 0.00066 2.03581 R9 2.48740 -0.00023 -0.00004 -0.00027 -0.00031 2.48709 R10 2.03039 -0.00005 -0.00001 -0.00014 -0.00015 2.03024 R11 2.02848 0.00000 -0.00002 0.00003 0.00001 2.02850 R12 2.01348 0.00725 -0.00147 0.02019 0.01871 2.03219 R13 2.49017 -0.00577 -0.00012 -0.00847 -0.00859 2.48158 R14 2.02862 0.00070 0.00000 0.00165 0.00165 2.03027 R15 2.03129 -0.00122 0.00005 -0.00300 -0.00295 2.02834 A1 1.77005 0.00234 -0.00091 0.04698 0.05565 1.82570 A2 1.68932 0.01934 -0.00896 0.21951 0.20692 1.89624 A3 1.84164 -0.00531 0.03858 0.01964 0.05582 1.89746 A4 2.00995 -0.00235 0.00449 -0.06158 -0.07995 1.93001 A5 2.13359 -0.01043 -0.01672 -0.10767 -0.13870 1.99489 A6 1.93916 0.00373 -0.00045 -0.00404 -0.02389 1.91527 A7 1.91791 0.00060 0.00060 0.00162 0.00221 1.92012 A8 1.90061 0.00084 0.00074 0.00560 0.00633 1.90694 A9 1.95511 -0.00125 -0.00005 -0.00347 -0.00353 1.95158 A10 1.87043 -0.00054 -0.00062 -0.00307 -0.00370 1.86673 A11 1.91072 -0.00007 -0.00036 -0.00328 -0.00364 1.90708 A12 1.90706 0.00045 -0.00033 0.00268 0.00235 1.90941 A13 2.01174 0.00057 -0.00010 0.00292 0.00281 2.01455 A14 2.17809 -0.00002 -0.00015 0.00027 0.00012 2.17821 A15 2.09325 -0.00054 0.00025 -0.00314 -0.00288 2.09037 A16 2.12530 -0.00011 -0.00001 -0.00068 -0.00069 2.12461 A17 2.12615 0.00010 -0.00008 0.00067 0.00060 2.12675 A18 2.03173 0.00001 0.00009 0.00000 0.00009 2.03182 A19 1.91815 0.01266 -0.00735 0.07119 0.06374 1.98189 A20 2.24557 -0.01202 0.00370 -0.05222 -0.04861 2.19696 A21 2.11944 -0.00065 0.00365 -0.01911 -0.01554 2.10390 A22 2.12746 0.00056 0.00034 0.00219 0.00251 2.12997 A23 2.12430 -0.00092 -0.00023 -0.00456 -0.00480 2.11950 A24 2.03129 0.00037 -0.00011 0.00253 0.00240 2.03370 D1 -2.50591 0.00191 -0.01512 -0.02620 -0.04341 -2.54932 D2 1.73342 0.00172 -0.01514 -0.02667 -0.04391 1.68951 D3 -0.37797 0.00139 -0.01519 -0.03160 -0.04888 -0.42685 D4 1.92666 -0.01025 -0.01102 -0.17837 -0.18712 1.73955 D5 -0.11719 -0.01043 -0.01103 -0.17885 -0.18761 -0.30481 D6 -2.22858 -0.01076 -0.01108 -0.18377 -0.19258 -2.42117 D7 -0.59375 0.00578 0.02342 0.09362 0.11687 -0.47688 D8 -2.63761 0.00559 0.02341 0.09315 0.11637 -2.52124 D9 1.53419 0.00526 0.02336 0.08823 0.11140 1.64559 D10 0.45165 0.01110 -0.00779 0.14790 0.14410 0.59575 D11 -2.69573 0.01014 -0.00681 0.12157 0.11833 -2.57740 D12 2.45375 0.00361 0.02229 0.16209 0.17405 2.62780 D13 -0.69363 0.00266 0.02327 0.13576 0.14828 -0.54535 D14 -1.36019 -0.00986 -0.01330 -0.10941 -0.11574 -1.47593 D15 1.77561 -0.01082 -0.01232 -0.13574 -0.14151 1.63410 D16 1.12332 0.00033 0.00013 0.00593 0.00605 1.12937 D17 -2.00290 0.00016 -0.00005 0.00219 0.00213 -2.00077 D18 -3.02781 0.00020 0.00060 0.00336 0.00397 -3.02384 D19 0.12915 0.00003 0.00043 -0.00038 0.00005 0.12920 D20 -0.98434 -0.00023 -0.00055 -0.00068 -0.00122 -0.98556 D21 2.17263 -0.00040 -0.00072 -0.00442 -0.00515 2.16748 D22 -0.01584 0.00019 0.00019 0.00360 0.00379 -0.01204 D23 3.12896 0.00021 0.00022 0.00370 0.00392 3.13288 D24 -3.14138 0.00000 0.00001 -0.00035 -0.00034 3.14146 D25 0.00341 0.00002 0.00004 -0.00026 -0.00022 0.00320 D26 0.00554 0.00124 -0.00075 0.02659 0.02555 0.03109 D27 3.12976 0.00201 -0.00117 0.03809 0.03663 -3.11679 D28 3.14076 0.00021 0.00022 -0.00218 -0.00166 3.13909 D29 -0.01821 0.00099 -0.00020 0.00932 0.00941 -0.00879 Item Value Threshold Converged? Maximum Force 0.023503 0.000450 NO RMS Force 0.006233 0.000300 NO Maximum Displacement 0.324174 0.001800 NO RMS Displacement 0.112964 0.001200 NO Predicted change in Energy=-1.529559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377824 -0.015866 -0.883119 2 1 0 -0.306848 -0.224352 -1.713309 3 1 0 0.912820 -0.941325 -0.732536 4 6 0 -0.474314 0.346621 0.394859 5 1 0 0.048150 1.084581 0.991885 6 1 0 -0.587070 -0.539649 1.013783 7 6 0 -1.837650 0.878103 0.027489 8 1 0 -2.487538 0.178855 -0.471791 9 6 0 -2.254458 2.104039 0.263069 10 1 0 -1.632883 2.826748 0.758632 11 1 0 -3.233746 2.434890 -0.026406 12 6 0 1.258510 1.159740 -1.261983 13 1 0 0.759798 1.891072 -1.872638 14 6 0 2.502607 1.342760 -0.883544 15 1 0 3.023094 0.629209 -0.271815 16 1 0 3.054399 2.215428 -1.176900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096110 0.000000 3 H 1.079523 1.721498 0.000000 4 C 1.578216 2.190532 2.203172 0.000000 5 H 2.198933 3.026120 2.797423 1.083509 0.000000 6 H 2.191713 2.759523 2.336802 1.086856 1.744164 7 C 2.556699 2.566932 3.384234 1.508681 2.128129 8 H 2.901277 2.541525 3.589600 2.198250 3.064702 9 C 3.568845 3.622245 4.505233 2.504955 2.621540 10 H 3.849512 4.144643 4.785662 2.761456 2.432164 11 H 4.447877 4.299296 5.393650 3.486087 3.692031 12 C 1.516969 2.137698 2.194149 2.531594 2.559402 13 H 2.182079 2.374477 3.057078 3.008306 3.059798 14 C 2.522017 3.322257 2.786983 3.389493 3.099718 15 H 2.790568 3.727598 2.670599 3.571578 3.264137 16 H 3.497004 4.187869 3.840432 4.291233 3.875562 6 7 8 9 10 6 H 0.000000 7 C 2.132311 0.000000 8 H 2.516934 1.077304 0.000000 9 C 3.214474 1.316110 2.073808 0.000000 10 H 3.534325 2.091343 3.042320 1.074359 0.000000 11 H 4.115188 2.091788 2.417621 1.073435 1.825541 12 C 3.387211 3.365749 3.952141 3.944418 3.901532 13 H 4.006730 3.373919 3.929282 3.700316 3.677498 14 C 4.085269 4.459116 5.140600 4.952165 4.690547 15 H 4.006529 4.876306 5.532619 5.505795 5.250630 16 H 5.064567 5.212594 5.946249 5.501808 5.107897 11 12 13 14 15 11 H 0.000000 12 C 4.830427 0.000000 13 H 4.433138 1.075389 0.000000 14 C 5.901964 1.313198 2.077579 0.000000 15 H 6.516806 2.091806 3.045889 1.074372 0.000000 16 H 6.396294 2.084930 2.419597 1.073351 1.826541 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 -0.655548 0.917739 -0.374860 2 1 0 -0.256767 1.141588 -1.371014 3 1 0 -1.208338 1.802626 -0.097791 4 6 0 0.553744 0.687151 0.612666 5 1 0 0.292178 -0.061684 1.350786 6 1 0 0.755735 1.608113 1.153300 7 6 0 1.799515 0.251681 -0.118456 8 1 0 2.213997 0.977015 -0.798660 9 6 0 2.376649 -0.923596 0.014911 10 1 0 1.990288 -1.670157 0.683955 11 1 0 3.259558 -1.186928 -0.535899 12 6 0 -1.495852 -0.342434 -0.458818 13 1 0 -1.126068 -1.058916 -1.170418 14 6 0 -2.559138 -0.608031 0.264624 15 1 0 -2.947771 0.089026 0.983896 16 1 0 -3.089034 -1.535740 0.161443 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5330058 1.7984565 1.6252446 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 216.2475526742 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= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.018184 -0.000869 -0.007914 Ang= -2.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722742. 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) = -231.686449830 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0019 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 -0.012547312 0.003707618 -0.002453626 2 1 0.003038629 0.002873402 0.005973265 3 1 0.009239655 0.003130156 0.004788215 4 6 0.000043293 -0.003123744 -0.000623194 5 1 0.002207480 -0.001586563 -0.001883163 6 1 -0.001101742 -0.000609989 -0.001877860 7 6 0.000447250 0.000088585 -0.001115438 8 1 0.000092916 0.000362813 -0.000062236 9 6 -0.000207235 0.000072929 0.000014016 10 1 -0.000005803 0.000157459 0.000042206 11 1 0.000054116 0.000069056 -0.000048468 12 6 -0.006496004 -0.006747768 -0.003730399 13 1 0.001983737 0.002474628 0.000808605 14 6 0.002543300 -0.000617694 -0.000407258 15 1 0.000374067 -0.000448689 -0.000284605 16 1 0.000333651 0.000197800 0.000859943 ------------------------------------------------------------------- Cartesian Forces: Max 0.012547312 RMS 0.003217895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008098922 RMS 0.002340708 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.35D-02 DEPred=-1.53D-02 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-01 DXNew= 1.4270D+00 1.8102D+00 Trust test= 8.85D-01 RLast= 6.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00649 0.00664 0.01718 0.01756 Eigenvalues --- 0.03191 0.03198 0.03198 0.03200 0.04070 Eigenvalues --- 0.04171 0.05373 0.06936 0.09283 0.10673 Eigenvalues --- 0.12583 0.13029 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16926 0.21612 0.21938 Eigenvalues --- 0.22002 0.22652 0.28329 0.31464 0.34675 Eigenvalues --- 0.35330 0.35410 0.35455 0.36355 0.36386 Eigenvalues --- 0.36646 0.36649 0.36806 0.36809 0.42523 Eigenvalues --- 0.62904 0.63272 RFO step: Lambda=-4.08842804D-03 EMin= 2.29610446D-03 Quartic linear search produced a step of 0.18092. Iteration 1 RMS(Cart)= 0.08319142 RMS(Int)= 0.00431580 Iteration 2 RMS(Cart)= 0.00487734 RMS(Int)= 0.00089903 Iteration 3 RMS(Cart)= 0.00002598 RMS(Int)= 0.00089855 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00089855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07135 -0.00697 -0.00633 -0.01864 -0.02497 2.04638 R2 2.04000 0.00256 0.00068 0.00756 0.00824 2.04824 R3 2.98240 -0.00637 0.00500 -0.02892 -0.02392 2.95847 R4 2.86666 -0.00403 -0.01119 -0.00556 -0.01675 2.84991 R5 2.04754 -0.00105 0.00000 -0.00342 -0.00342 2.04411 R6 2.05386 -0.00046 0.00014 -0.00155 -0.00140 2.05246 R7 2.85099 0.00020 0.00050 0.00054 0.00104 2.85203 R8 2.03581 -0.00026 0.00012 -0.00088 -0.00076 2.03505 R9 2.48709 0.00033 -0.00006 0.00065 0.00059 2.48768 R10 2.03024 0.00012 -0.00003 0.00039 0.00036 2.03060 R11 2.02850 -0.00002 0.00000 -0.00004 -0.00004 2.02846 R12 2.03219 0.00030 0.00339 -0.00085 0.00253 2.03472 R13 2.48158 0.00301 -0.00155 0.00637 0.00481 2.48640 R14 2.03027 0.00032 0.00030 0.00077 0.00107 2.03134 R15 2.02834 0.00010 -0.00053 0.00065 0.00011 2.02845 A1 1.82570 0.00439 0.01007 0.04642 0.05845 1.88415 A2 1.89624 -0.00356 0.03744 -0.03929 -0.00270 1.89354 A3 1.89746 -0.00119 0.01010 0.01261 0.02204 1.91950 A4 1.93001 -0.00094 -0.01446 0.00043 -0.01809 1.91192 A5 1.99489 -0.00711 -0.02509 -0.05113 -0.07906 1.91582 A6 1.91527 0.00810 -0.00432 0.03052 0.02271 1.93798 A7 1.92012 -0.00200 0.00040 -0.02472 -0.02431 1.89581 A8 1.90694 0.00006 0.00115 -0.00283 -0.00165 1.90530 A9 1.95158 -0.00102 -0.00064 -0.00744 -0.00811 1.94348 A10 1.86673 0.00080 -0.00067 0.01551 0.01469 1.88142 A11 1.90708 0.00173 -0.00066 0.01357 0.01269 1.91977 A12 1.90941 0.00051 0.00043 0.00708 0.00744 1.91685 A13 2.01455 0.00016 0.00051 0.00079 0.00129 2.01584 A14 2.17821 0.00006 0.00002 0.00036 0.00038 2.17859 A15 2.09037 -0.00022 -0.00052 -0.00122 -0.00175 2.08862 A16 2.12461 0.00011 -0.00012 0.00081 0.00068 2.12529 A17 2.12675 0.00000 0.00011 -0.00003 0.00007 2.12682 A18 2.03182 -0.00011 0.00002 -0.00077 -0.00075 2.03107 A19 1.98189 0.00504 0.01153 0.02615 0.03764 2.01954 A20 2.19696 -0.00403 -0.00880 -0.01557 -0.02440 2.17257 A21 2.10390 -0.00102 -0.00281 -0.01068 -0.01352 2.09038 A22 2.12997 -0.00036 0.00045 -0.00301 -0.00256 2.12741 A23 2.11950 0.00082 -0.00087 0.00636 0.00548 2.12498 A24 2.03370 -0.00046 0.00043 -0.00334 -0.00291 2.03078 D1 -2.54932 -0.00054 -0.00785 -0.13996 -0.14831 -2.69763 D2 1.68951 -0.00039 -0.00794 -0.14276 -0.15115 1.53836 D3 -0.42685 -0.00041 -0.00884 -0.14489 -0.15412 -0.58097 D4 1.73955 -0.00328 -0.03385 -0.17358 -0.20688 1.53267 D5 -0.30481 -0.00313 -0.03394 -0.17639 -0.20971 -0.51452 D6 -2.42117 -0.00315 -0.03484 -0.17852 -0.21269 -2.63386 D7 -0.47688 0.00061 0.02114 -0.13028 -0.10936 -0.58625 D8 -2.52124 0.00076 0.02105 -0.13308 -0.11220 -2.63343 D9 1.64559 0.00074 0.02015 -0.13521 -0.11517 1.53041 D10 0.59575 0.00090 0.02607 0.08796 0.11490 0.71066 D11 -2.57740 0.00071 0.02141 0.08395 0.10607 -2.47133 D12 2.62780 0.00131 0.03149 0.12373 0.15339 2.78119 D13 -0.54535 0.00113 0.02683 0.11973 0.14455 -0.40080 D14 -1.47593 0.00120 -0.02094 0.11028 0.09056 -1.38537 D15 1.63410 0.00102 -0.02560 0.10628 0.08172 1.71582 D16 1.12937 0.00048 0.00110 -0.00138 -0.00025 1.12912 D17 -2.00077 0.00059 0.00039 0.00558 0.00600 -1.99477 D18 -3.02384 -0.00152 0.00072 -0.02821 -0.02760 -3.05144 D19 0.12920 -0.00141 0.00001 -0.02125 -0.02135 0.10785 D20 -0.98556 0.00072 -0.00022 0.00224 0.00209 -0.98347 D21 2.16748 0.00083 -0.00093 0.00920 0.00835 2.17583 D22 -0.01204 -0.00005 0.00069 -0.00374 -0.00305 -0.01510 D23 3.13288 -0.00013 0.00071 -0.00635 -0.00564 3.12724 D24 3.14146 0.00006 -0.00006 0.00349 0.00342 -3.13830 D25 0.00320 -0.00002 -0.00004 0.00088 0.00084 0.00404 D26 0.03109 0.00054 0.00462 0.01501 0.01951 0.05060 D27 -3.11679 0.00065 0.00663 0.01573 0.02223 -3.09456 D28 3.13909 0.00043 -0.00030 0.01134 0.01116 -3.13293 D29 -0.00879 0.00055 0.00170 0.01206 0.01389 0.00510 Item Value Threshold Converged? Maximum Force 0.008099 0.000450 NO RMS Force 0.002341 0.000300 NO Maximum Displacement 0.237255 0.001800 NO RMS Displacement 0.084188 0.001200 NO Predicted change in Energy=-2.968053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384580 -0.026216 -0.841811 2 1 0 -0.264817 -0.326766 -1.654597 3 1 0 1.038370 -0.859327 -0.610969 4 6 0 -0.501781 0.305189 0.405387 5 1 0 0.034395 1.002753 1.034664 6 1 0 -0.663719 -0.602689 0.979125 7 6 0 -1.828997 0.895129 -0.004793 8 1 0 -2.475050 0.239248 -0.563496 9 6 0 -2.217316 2.125734 0.255578 10 1 0 -1.598691 2.809402 0.807444 11 1 0 -3.168670 2.500676 -0.070869 12 6 0 1.207145 1.168613 -1.254315 13 1 0 0.687010 1.919459 -1.824434 14 6 0 2.467941 1.353847 -0.926801 15 1 0 3.022048 0.623592 -0.365386 16 1 0 3.000247 2.242212 -1.209051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082898 0.000000 3 H 1.083883 1.752448 0.000000 4 C 1.565557 2.167730 2.182004 0.000000 5 H 2.168540 3.014842 2.680189 1.081698 0.000000 6 H 2.178775 2.678012 2.343367 1.086113 1.751540 7 C 2.539567 2.580996 3.415752 1.509231 2.136419 8 H 2.885380 2.529033 3.681473 2.199289 3.071542 9 C 3.550355 3.670937 4.501220 2.505970 2.634059 10 H 3.833293 4.204333 4.735563 2.763321 2.445931 11 H 4.427767 4.351435 5.411147 3.487015 3.704808 12 C 1.508108 2.136131 2.134225 2.533879 2.577262 13 H 2.200605 2.445474 3.052474 2.998531 3.072571 14 C 2.500437 3.289697 2.653594 3.419599 3.145275 15 H 2.757802 3.656327 2.488843 3.621166 3.321140 16 H 3.481716 4.178373 3.718361 4.315399 3.920050 6 7 8 9 10 6 H 0.000000 7 C 2.137622 0.000000 8 H 2.523779 1.076900 0.000000 9 C 3.222029 1.316424 2.072712 0.000000 10 H 3.542035 2.092178 3.041903 1.074549 0.000000 11 H 4.124092 2.092097 2.416163 1.073416 1.825262 12 C 3.409677 3.294580 3.859989 3.863003 3.849124 13 H 4.005701 3.269653 3.796274 3.578283 3.597667 14 C 4.155464 4.418619 5.080106 4.893410 4.654432 15 H 4.110518 4.872002 5.514079 5.485706 5.244475 16 H 5.128959 5.156207 5.865790 5.420487 5.053532 11 12 13 14 15 11 H 0.000000 12 C 4.724690 0.000000 13 H 4.275403 1.076729 0.000000 14 C 5.815429 1.315744 2.073011 0.000000 15 H 6.475737 2.093111 3.043106 1.074939 0.000000 16 H 6.278360 2.090426 2.415354 1.073410 1.825424 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 -0.661224 0.912715 -0.366264 2 1 0 -0.304143 1.185535 -1.351520 3 1 0 -1.297448 1.713686 -0.007841 4 6 0 0.573175 0.759093 0.584329 5 1 0 0.309132 0.083667 1.386920 6 1 0 0.805792 1.723956 1.025431 7 6 0 1.776669 0.232319 -0.158564 8 1 0 2.169670 0.880590 -0.923423 9 6 0 2.338686 -0.938775 0.055085 10 1 0 1.972512 -1.613278 0.807161 11 1 0 3.187485 -1.271657 -0.511442 12 6 0 -1.449941 -0.370529 -0.441098 13 1 0 -1.046329 -1.129778 -1.089160 14 6 0 -2.540062 -0.616379 0.253435 15 1 0 -2.976593 0.119181 0.904500 16 1 0 -3.043895 -1.562566 0.197836 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3981240 1.8444650 1.6477442 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 217.0496113780 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.019322 -0.000611 -0.000811 Ang= 2.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722813. 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) = -231.689652050 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 0.000274925 -0.000986062 0.003890518 2 1 0.000543526 -0.002094407 -0.001356867 3 1 0.000374242 0.000381305 0.000491960 4 6 0.000520526 0.000413512 -0.002149044 5 1 0.000303016 -0.000593068 0.001466585 6 1 -0.001274693 -0.000271580 -0.001274830 7 6 0.000803447 0.001285590 0.000392515 8 1 0.000051564 -0.000189201 0.000062744 9 6 0.000053454 0.000060032 -0.000132926 10 1 -0.000092303 -0.000079646 0.000077256 11 1 -0.000016549 0.000025192 -0.000035467 12 6 -0.002844570 0.002421585 -0.001939671 13 1 0.000111045 0.000288587 0.001468901 14 6 0.000918534 -0.000503533 -0.000933407 15 1 0.000033669 0.000097953 0.000223938 16 1 0.000240167 -0.000256259 -0.000252204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003890518 RMS 0.001108138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001758603 RMS 0.000624436 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 Update second derivatives using D2CorX and points 4 5 DE= -3.20D-03 DEPred=-2.97D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-01 DXNew= 2.4000D+00 1.7510D+00 Trust test= 1.08D+00 RLast= 5.84D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00599 0.00649 0.01717 0.01732 Eigenvalues --- 0.03197 0.03198 0.03199 0.03235 0.04219 Eigenvalues --- 0.05186 0.05464 0.06843 0.09203 0.10532 Eigenvalues --- 0.12543 0.13207 0.15993 0.16000 0.16000 Eigenvalues --- 0.16004 0.16033 0.17146 0.21695 0.21997 Eigenvalues --- 0.22044 0.23432 0.28110 0.31480 0.35305 Eigenvalues --- 0.35360 0.35408 0.35951 0.36374 0.36385 Eigenvalues --- 0.36646 0.36651 0.36806 0.36813 0.42961 Eigenvalues --- 0.62903 0.63161 RFO step: Lambda=-2.60412497D-03 EMin= 1.60605079D-03 Quartic linear search produced a step of 0.48977. Iteration 1 RMS(Cart)= 0.13018695 RMS(Int)= 0.02735036 Iteration 2 RMS(Cart)= 0.05139128 RMS(Int)= 0.00073436 Iteration 3 RMS(Cart)= 0.00114465 RMS(Int)= 0.00009364 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00009364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04638 0.00127 -0.01223 0.00920 -0.00303 2.04335 R2 2.04824 0.00004 0.00404 -0.00093 0.00310 2.05134 R3 2.95847 -0.00133 -0.01172 -0.00230 -0.01402 2.94445 R4 2.84991 0.00117 -0.00820 0.00455 -0.00365 2.84626 R5 2.04411 0.00062 -0.00168 0.00265 0.00098 2.04509 R6 2.05246 -0.00026 -0.00069 -0.00063 -0.00132 2.05114 R7 2.85203 -0.00037 0.00051 -0.00181 -0.00130 2.85073 R8 2.03505 0.00005 -0.00037 0.00027 -0.00010 2.03495 R9 2.48768 0.00000 0.00029 -0.00012 0.00017 2.48785 R10 2.03060 -0.00006 0.00018 -0.00026 -0.00009 2.03052 R11 2.02846 0.00003 -0.00002 0.00010 0.00008 2.02855 R12 2.03472 -0.00063 0.00124 -0.00327 -0.00203 2.03270 R13 2.48640 0.00081 0.00236 0.00076 0.00312 2.48951 R14 2.03134 0.00007 0.00052 0.00009 0.00061 2.03195 R15 2.02845 -0.00003 0.00005 -0.00011 -0.00006 2.02839 A1 1.88415 -0.00050 0.02863 -0.01554 0.01336 1.89751 A2 1.89354 0.00053 -0.00132 -0.00093 -0.00247 1.89107 A3 1.91950 -0.00084 0.01079 -0.01619 -0.00539 1.91411 A4 1.91192 0.00028 -0.00886 0.01138 0.00217 1.91409 A5 1.91582 0.00078 -0.03872 0.02328 -0.01551 1.90031 A6 1.93798 -0.00026 0.01112 -0.00261 0.00821 1.94619 A7 1.89581 0.00074 -0.01191 0.01368 0.00179 1.89760 A8 1.90530 -0.00035 -0.00081 -0.00383 -0.00462 1.90067 A9 1.94348 -0.00006 -0.00397 0.00041 -0.00358 1.93990 A10 1.88142 0.00003 0.00719 -0.00141 0.00571 1.88713 A11 1.91977 -0.00047 0.00621 -0.00566 0.00045 1.92022 A12 1.91685 0.00011 0.00364 -0.00309 0.00051 1.91736 A13 2.01584 -0.00031 0.00063 -0.00228 -0.00165 2.01419 A14 2.17859 0.00027 0.00019 0.00128 0.00147 2.18005 A15 2.08862 0.00005 -0.00086 0.00102 0.00016 2.08878 A16 2.12529 0.00000 0.00033 -0.00008 0.00026 2.12555 A17 2.12682 0.00000 0.00004 -0.00003 0.00000 2.12682 A18 2.03107 0.00000 -0.00037 0.00011 -0.00026 2.03081 A19 2.01954 0.00038 0.01844 -0.00757 0.01084 2.03037 A20 2.17257 -0.00038 -0.01195 0.00368 -0.00830 2.16427 A21 2.09038 0.00000 -0.00662 0.00449 -0.00216 2.08822 A22 2.12741 -0.00001 -0.00125 0.00055 -0.00071 2.12670 A23 2.12498 0.00018 0.00269 0.00040 0.00308 2.12806 A24 2.03078 -0.00017 -0.00143 -0.00096 -0.00239 2.02839 D1 -2.69763 -0.00064 -0.07264 -0.19182 -0.26449 -2.96213 D2 1.53836 -0.00090 -0.07403 -0.19572 -0.26975 1.26862 D3 -0.58097 -0.00077 -0.07548 -0.18955 -0.26502 -0.84599 D4 1.53267 -0.00051 -0.10132 -0.17902 -0.28037 1.25230 D5 -0.51452 -0.00077 -0.10271 -0.18293 -0.28562 -0.80014 D6 -2.63386 -0.00063 -0.10417 -0.17675 -0.28089 -2.91475 D7 -0.58625 -0.00150 -0.05356 -0.21409 -0.26769 -0.85394 D8 -2.63343 -0.00176 -0.05495 -0.21800 -0.27294 -2.90638 D9 1.53041 -0.00162 -0.05641 -0.21182 -0.26821 1.26220 D10 0.71066 0.00092 0.05628 0.07072 0.12721 0.83786 D11 -2.47133 0.00115 0.05195 0.08787 0.14001 -2.33132 D12 2.78119 0.00027 0.07512 0.05604 0.13092 2.91211 D13 -0.40080 0.00050 0.07080 0.07319 0.14373 -0.25708 D14 -1.38537 0.00097 0.04435 0.08417 0.12858 -1.25680 D15 1.71582 0.00120 0.04003 0.10132 0.14138 1.85721 D16 1.12912 -0.00032 -0.00012 -0.00346 -0.00357 1.12555 D17 -1.99477 -0.00033 0.00294 -0.00512 -0.00216 -1.99693 D18 -3.05144 0.00026 -0.01352 0.01022 -0.00336 -3.05480 D19 0.10785 0.00026 -0.01046 0.00856 -0.00195 0.10590 D20 -0.98347 0.00009 0.00102 0.00317 0.00423 -0.97923 D21 2.17583 0.00008 0.00409 0.00151 0.00564 2.18147 D22 -0.01510 -0.00011 -0.00150 -0.00307 -0.00457 -0.01966 D23 3.12724 -0.00003 -0.00276 0.00045 -0.00231 3.12493 D24 -3.13830 -0.00011 0.00168 -0.00477 -0.00309 -3.14139 D25 0.00404 -0.00003 0.00041 -0.00125 -0.00084 0.00320 D26 0.05060 -0.00031 0.00955 -0.01865 -0.00911 0.04149 D27 -3.09456 -0.00046 0.01089 -0.02430 -0.01343 -3.10799 D28 -3.13293 -0.00007 0.00547 -0.00111 0.00437 -3.12855 D29 0.00510 -0.00022 0.00680 -0.00676 0.00005 0.00515 Item Value Threshold Converged? Maximum Force 0.001759 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.382126 0.001800 NO RMS Displacement 0.173954 0.001200 NO Predicted change in Energy=-2.423553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423609 -0.092422 -0.752884 2 1 0 -0.142749 -0.528979 -1.563967 3 1 0 1.172064 -0.807563 -0.426151 4 6 0 -0.555590 0.214526 0.419612 5 1 0 -0.037267 0.812878 1.157519 6 1 0 -0.847719 -0.720237 0.887589 7 6 0 -1.779967 0.946407 -0.071254 8 1 0 -2.408147 0.393310 -0.748803 9 6 0 -2.099642 2.181750 0.252692 10 1 0 -1.497324 2.764431 0.925191 11 1 0 -2.977125 2.660967 -0.138068 12 6 0 1.118117 1.154767 -1.233234 13 1 0 0.515083 1.854509 -1.784369 14 6 0 2.382577 1.433779 -0.990705 15 1 0 3.020548 0.754950 -0.453700 16 1 0 2.836227 2.347781 -1.323791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081295 0.000000 3 H 1.085525 1.760957 0.000000 4 C 1.558138 2.158199 2.178249 0.000000 5 H 2.163703 3.036147 2.568330 1.082215 0.000000 6 H 2.168312 2.558063 2.411029 1.085414 1.755031 7 C 2.529730 2.661848 3.452078 1.508542 2.136519 8 H 2.873116 2.578204 3.790001 2.197527 3.071022 9 C 3.542576 3.804961 4.483400 2.506378 2.635511 10 H 3.829821 4.344804 4.659495 2.764866 2.448326 11 H 4.418614 4.499181 5.415668 3.487107 3.706311 12 C 1.506174 2.129359 2.122506 2.533229 2.677219 13 H 2.205192 2.482405 3.059903 2.948460 3.169352 14 C 2.494675 3.249357 2.609152 3.479712 3.294848 15 H 2.748025 3.589933 2.420557 3.720684 3.456821 16 H 3.478685 4.148220 3.678504 4.369742 4.095094 6 7 8 9 10 6 H 0.000000 7 C 2.136859 0.000000 8 H 2.520457 1.076847 0.000000 9 C 3.223653 1.316513 2.072845 0.000000 10 H 3.544899 2.092367 3.042050 1.074504 0.000000 11 H 4.125395 2.092216 2.416403 1.073461 1.825112 12 C 3.446454 3.129297 3.639921 3.690073 3.753711 13 H 3.952961 3.004441 3.428232 3.330689 3.495634 14 C 4.313071 4.290651 4.908373 4.711240 4.527131 15 H 4.351864 4.819529 5.448725 5.362005 5.133276 16 H 5.279620 4.984169 5.626191 5.184175 4.900120 11 12 13 14 15 11 H 0.000000 12 C 4.498781 0.000000 13 H 3.944135 1.075657 0.000000 14 C 5.564116 1.317394 2.072305 0.000000 15 H 6.301159 2.094462 3.042543 1.075263 0.000000 16 H 5.941303 2.093653 2.417262 1.073380 1.824320 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 -0.688365 0.970542 -0.306177 2 1 0 -0.436132 1.331736 -1.293657 3 1 0 -1.372716 1.673940 0.157782 4 6 0 0.621423 0.881914 0.533106 5 1 0 0.409097 0.354068 1.453695 6 1 0 0.945101 1.886406 0.786782 7 6 0 1.710280 0.170311 -0.230903 8 1 0 2.049402 0.668184 -1.123494 9 6 0 2.233504 -0.989425 0.107410 10 1 0 1.920376 -1.515607 0.990384 11 1 0 2.997726 -1.459696 -0.481766 12 6 0 -1.366554 -0.369933 -0.414562 13 1 0 -0.888702 -1.096622 -1.047506 14 6 0 -2.466736 -0.693551 0.233818 15 1 0 -2.979883 0.008405 0.866376 16 1 0 -2.905586 -1.669964 0.155248 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8062180 1.9740510 1.7041515 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 218.1557057807 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= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.016912 -0.003830 -0.000181 Ang= 1.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722971. 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) = -231.691969704 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 0.001544468 0.000893691 0.003378027 2 1 -0.000179536 -0.003657745 -0.002208845 3 1 -0.002306557 -0.000838037 -0.000004835 4 6 0.001780833 0.001663665 -0.002056925 5 1 0.000362492 -0.000395998 0.001212091 6 1 -0.000848423 -0.000504404 -0.000481983 7 6 -0.000210861 0.000520219 0.000303430 8 1 -0.000175027 -0.000166276 -0.000092899 9 6 -0.000130549 -0.000146693 0.000134274 10 1 0.000056260 -0.000032724 -0.000133560 11 1 -0.000067875 -0.000056143 0.000043607 12 6 0.001568731 0.003171868 -0.000451929 13 1 -0.000610377 -0.000057971 0.001412890 14 6 -0.000502052 -0.000667217 -0.001060985 15 1 -0.000240310 0.000365525 0.000378949 16 1 -0.000041217 -0.000091759 -0.000371308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657745 RMS 0.001207687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003227658 RMS 0.000821025 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 5 6 DE= -2.32D-03 DEPred=-2.42D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 8.84D-01 DXNew= 2.9449D+00 2.6524D+00 Trust test= 9.56D-01 RLast= 8.84D-01 DXMaxT set to 2.65D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00538 0.00649 0.01719 0.01728 Eigenvalues --- 0.03198 0.03198 0.03209 0.03226 0.04268 Eigenvalues --- 0.05031 0.05476 0.06904 0.09158 0.10697 Eigenvalues --- 0.12526 0.13122 0.15996 0.16000 0.16000 Eigenvalues --- 0.16003 0.16038 0.17208 0.21882 0.21999 Eigenvalues --- 0.22058 0.23634 0.28047 0.31496 0.35342 Eigenvalues --- 0.35378 0.35390 0.36049 0.36339 0.36385 Eigenvalues --- 0.36646 0.36651 0.36806 0.36813 0.43098 Eigenvalues --- 0.62903 0.63268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.36279282D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.55907 -0.55907 Iteration 1 RMS(Cart)= 0.11133793 RMS(Int)= 0.00404391 Iteration 2 RMS(Cart)= 0.00701518 RMS(Int)= 0.00002368 Iteration 3 RMS(Cart)= 0.00002524 RMS(Int)= 0.00001915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04335 0.00323 -0.00169 0.01117 0.00947 2.05282 R2 2.05134 -0.00104 0.00173 -0.00319 -0.00145 2.04989 R3 2.94445 -0.00111 -0.00784 -0.00586 -0.01370 2.93075 R4 2.84626 0.00236 -0.00204 0.00005 -0.00200 2.84426 R5 2.04509 0.00078 0.00055 0.00219 0.00274 2.04783 R6 2.05114 0.00045 -0.00074 0.00234 0.00160 2.05274 R7 2.85073 0.00040 -0.00073 0.00228 0.00155 2.85228 R8 2.03495 0.00025 -0.00006 0.00088 0.00083 2.03577 R9 2.48785 -0.00018 0.00009 -0.00048 -0.00039 2.48746 R10 2.03052 -0.00007 -0.00005 -0.00016 -0.00021 2.03031 R11 2.02855 0.00001 0.00005 -0.00003 0.00001 2.02856 R12 2.03270 -0.00042 -0.00113 -0.00193 -0.00306 2.02964 R13 2.48951 -0.00103 0.00174 -0.00315 -0.00141 2.48810 R14 2.03195 -0.00018 0.00034 -0.00066 -0.00032 2.03164 R15 2.02839 0.00002 -0.00003 0.00003 0.00000 2.02840 A1 1.89751 -0.00142 0.00747 -0.01246 -0.00501 1.89250 A2 1.89107 0.00105 -0.00138 0.00378 0.00240 1.89347 A3 1.91411 0.00051 -0.00301 0.00048 -0.00253 1.91158 A4 1.91409 -0.00043 0.00121 -0.00563 -0.00441 1.90967 A5 1.90031 0.00224 -0.00867 0.01830 0.00963 1.90994 A6 1.94619 -0.00198 0.00459 -0.00493 -0.00033 1.94586 A7 1.89760 0.00009 0.00100 0.00337 0.00429 1.90189 A8 1.90067 -0.00048 -0.00259 -0.00713 -0.00973 1.89094 A9 1.93990 0.00105 -0.00200 0.00693 0.00486 1.94476 A10 1.88713 0.00008 0.00319 -0.00227 0.00096 1.88809 A11 1.92022 -0.00013 0.00025 0.00969 0.00989 1.93010 A12 1.91736 -0.00064 0.00028 -0.01085 -0.01058 1.90678 A13 2.01419 -0.00010 -0.00092 0.00047 -0.00047 2.01373 A14 2.18005 0.00018 0.00082 0.00039 0.00119 2.18124 A15 2.08878 -0.00007 0.00009 -0.00067 -0.00060 2.08819 A16 2.12555 -0.00004 0.00014 -0.00024 -0.00010 2.12545 A17 2.12682 -0.00002 0.00000 -0.00030 -0.00030 2.12653 A18 2.03081 0.00006 -0.00015 0.00054 0.00040 2.03120 A19 2.03037 -0.00123 0.00606 -0.01571 -0.00966 2.02071 A20 2.16427 0.00113 -0.00464 0.00916 0.00451 2.16877 A21 2.08822 0.00010 -0.00121 0.00633 0.00511 2.09333 A22 2.12670 0.00013 -0.00040 0.00169 0.00128 2.12798 A23 2.12806 -0.00023 0.00172 -0.00254 -0.00084 2.12723 A24 2.02839 0.00010 -0.00134 0.00093 -0.00042 2.02798 D1 -2.96213 -0.00106 -0.14787 -0.03154 -0.17942 -3.14155 D2 1.26862 -0.00093 -0.15081 -0.02672 -0.17751 1.09111 D3 -0.84599 -0.00049 -0.14816 -0.01290 -0.16105 -1.00704 D4 1.25230 0.00028 -0.15675 -0.01551 -0.17227 1.08002 D5 -0.80014 0.00040 -0.15968 -0.01069 -0.17036 -0.97050 D6 -2.91475 0.00084 -0.15704 0.00313 -0.15390 -3.06865 D7 -0.85394 -0.00095 -0.14966 -0.03152 -0.18119 -1.03512 D8 -2.90638 -0.00083 -0.15259 -0.02669 -0.17927 -3.08565 D9 1.26220 -0.00039 -0.14995 -0.01287 -0.16282 1.09938 D10 0.83786 0.00069 0.07112 0.06057 0.13167 0.96953 D11 -2.33132 0.00068 0.07828 0.05156 0.12984 -2.20148 D12 2.91211 0.00061 0.07319 0.05665 0.12983 3.04194 D13 -0.25708 0.00059 0.08035 0.04763 0.12800 -0.12907 D14 -1.25680 0.00030 0.07188 0.05867 0.13054 -1.12625 D15 1.85721 0.00028 0.07904 0.04966 0.12871 1.98592 D16 1.12555 -0.00029 -0.00199 -0.00535 -0.00736 1.11819 D17 -1.99693 -0.00042 -0.00121 -0.01681 -0.01803 -2.01497 D18 -3.05480 0.00042 -0.00188 0.00981 0.00797 -3.04683 D19 0.10590 0.00029 -0.00109 -0.00164 -0.00270 0.10320 D20 -0.97923 0.00006 0.00237 0.00629 0.00864 -0.97059 D21 2.18147 -0.00008 0.00315 -0.00517 -0.00203 2.17943 D22 -0.01966 0.00017 -0.00255 0.01311 0.01055 -0.00911 D23 3.12493 0.00014 -0.00129 0.01013 0.00884 3.13377 D24 -3.14139 0.00004 -0.00173 0.00118 -0.00055 3.14125 D25 0.00320 0.00001 -0.00047 -0.00179 -0.00226 0.00094 D26 0.04149 -0.00046 -0.00509 -0.01295 -0.01802 0.02347 D27 -3.10799 -0.00028 -0.00751 -0.00018 -0.00767 -3.11566 D28 -3.12855 -0.00049 0.00244 -0.02257 -0.02014 3.13449 D29 0.00515 -0.00032 0.00003 -0.00980 -0.00979 -0.00464 Item Value Threshold Converged? Maximum Force 0.003228 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.265856 0.001800 NO RMS Displacement 0.110643 0.001200 NO Predicted change in Energy=-5.691949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456031 -0.122359 -0.686334 2 1 0 -0.039824 -0.645944 -1.498770 3 1 0 1.231088 -0.766786 -0.285466 4 6 0 -0.590679 0.174159 0.418984 5 1 0 -0.103948 0.696859 1.233973 6 1 0 -0.964397 -0.772482 0.798681 7 6 0 -1.744705 0.985464 -0.117837 8 1 0 -2.340997 0.497902 -0.871003 9 6 0 -2.046642 2.209715 0.259936 10 1 0 -1.475726 2.728044 1.008076 11 1 0 -2.876887 2.743921 -0.161552 12 6 0 1.078846 1.143888 -1.209879 13 1 0 0.413150 1.816515 -1.717793 14 6 0 2.345217 1.467573 -1.051465 15 1 0 3.037774 0.821549 -0.542692 16 1 0 2.744392 2.392837 -1.421182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086308 0.000000 3 H 1.084756 1.761229 0.000000 4 C 1.550888 2.157264 2.168055 0.000000 5 H 2.161545 3.045507 2.496653 1.083664 0.000000 6 H 2.155353 2.479743 2.448584 1.086262 1.757502 7 C 2.528577 2.734060 3.457430 1.509360 2.145405 8 H 2.870922 2.645349 3.834330 2.198293 3.078132 9 C 3.549278 3.908344 4.461002 2.507711 2.647931 10 H 3.837643 4.441833 4.605858 2.766345 2.461405 11 H 4.427110 4.618253 5.405172 3.488187 3.718486 12 C 1.505118 2.130348 2.128002 2.526041 2.751590 13 H 2.196584 2.513337 3.064968 2.875904 3.199053 14 C 2.496042 3.217990 2.611589 3.529111 3.437388 15 H 2.752634 3.541078 2.419315 3.809148 3.611441 16 H 3.478909 4.122144 3.682819 4.408111 4.247262 6 7 8 9 10 6 H 0.000000 7 C 2.130554 0.000000 8 H 2.509333 1.077284 0.000000 9 C 3.217919 1.316309 2.072673 0.000000 10 H 3.543866 2.092035 3.041902 1.074395 0.000000 11 H 4.116401 2.091869 2.415595 1.073468 1.825249 12 C 3.446974 3.031517 3.496779 3.614557 3.735600 13 H 3.864348 2.811911 3.168772 3.180660 3.439345 14 C 4.403911 4.222742 4.788887 4.643165 4.519967 15 H 4.511939 4.804111 5.398492 5.331277 5.139192 16 H 5.357439 4.881741 5.454783 5.080719 4.880886 11 12 13 14 15 11 H 0.000000 12 C 4.393964 0.000000 13 H 3.755837 1.074037 0.000000 14 C 5.448980 1.316648 2.073316 0.000000 15 H 6.230891 2.094383 3.042939 1.075096 0.000000 16 H 5.771370 2.092502 2.419673 1.073381 1.823943 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 -0.707557 0.999557 -0.256916 2 1 0 -0.542326 1.415808 -1.246612 3 1 0 -1.385457 1.653337 0.281340 4 6 0 0.652589 0.942762 0.486073 5 1 0 0.496681 0.528316 1.475140 6 1 0 1.023370 1.957582 0.598436 7 6 0 1.664832 0.124914 -0.278556 8 1 0 1.947026 0.520848 -1.239880 9 6 0 2.194544 -1.004583 0.141340 10 1 0 1.938039 -1.430170 1.093918 11 1 0 2.906787 -1.549785 -0.448403 12 6 0 -1.324614 -0.367480 -0.382730 13 1 0 -0.780037 -1.072325 -0.982884 14 6 0 -2.440233 -0.734774 0.212294 15 1 0 -3.007172 -0.057571 0.825324 16 1 0 -2.834278 -1.728418 0.114590 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5806769 2.0370446 1.7243858 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 218.7001758989 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= 9.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010743 -0.003196 -0.000702 Ang= 1.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723013. 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) = -231.692373905 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000370218 0.000034460 -0.000765010 2 1 0.000775530 -0.001485146 0.000033360 3 1 -0.001314360 -0.001090100 -0.000522247 4 6 -0.000269175 0.000108717 -0.000353223 5 1 -0.000761593 0.000374107 -0.000060771 6 1 -0.000144881 0.000081997 0.000756552 7 6 -0.000847080 -0.000120455 0.001271731 8 1 0.000160990 -0.000097347 -0.000078357 9 6 -0.000183201 -0.000031154 0.000080460 10 1 0.000015681 -0.000005164 -0.000026480 11 1 -0.000051382 -0.000000900 0.000036442 12 6 0.002503485 0.001665817 0.000265417 13 1 -0.000039747 0.000459867 -0.000055682 14 6 -0.000078463 0.000124768 -0.000147974 15 1 -0.000131398 0.000022434 -0.000084289 16 1 -0.000004623 -0.000041902 -0.000349929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503485 RMS 0.000648904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002937209 RMS 0.000728622 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 6 7 DE= -4.04D-04 DEPred=-5.69D-04 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 4.4608D+00 1.8177D+00 Trust test= 7.10D-01 RLast= 6.06D-01 DXMaxT set to 2.65D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00333 0.00520 0.00657 0.01717 0.01748 Eigenvalues --- 0.03197 0.03198 0.03211 0.03217 0.04193 Eigenvalues --- 0.04893 0.05498 0.06921 0.09266 0.10548 Eigenvalues --- 0.12536 0.13138 0.15995 0.16000 0.16000 Eigenvalues --- 0.16008 0.16033 0.17151 0.21661 0.21995 Eigenvalues --- 0.22198 0.24177 0.28867 0.31498 0.35219 Eigenvalues --- 0.35351 0.35394 0.35699 0.36329 0.36379 Eigenvalues --- 0.36646 0.36650 0.36806 0.36811 0.42373 Eigenvalues --- 0.62904 0.63237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.67340789D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84492 0.03100 0.12408 Iteration 1 RMS(Cart)= 0.05995668 RMS(Int)= 0.00071969 Iteration 2 RMS(Cart)= 0.00113010 RMS(Int)= 0.00001475 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05282 0.00034 -0.00109 0.00320 0.00210 2.05493 R2 2.04989 -0.00048 -0.00016 -0.00075 -0.00091 2.04898 R3 2.93075 0.00262 0.00386 0.00488 0.00874 2.93949 R4 2.84426 0.00294 0.00076 0.00215 0.00291 2.84718 R5 2.04783 -0.00021 -0.00055 0.00018 -0.00037 2.04746 R6 2.05274 0.00024 -0.00008 0.00074 0.00066 2.05339 R7 2.85228 0.00010 -0.00008 0.00002 -0.00006 2.85222 R8 2.03577 0.00001 -0.00012 0.00015 0.00003 2.03581 R9 2.48746 0.00004 0.00004 -0.00006 -0.00002 2.48744 R10 2.03031 -0.00001 0.00004 -0.00008 -0.00004 2.03028 R11 2.02856 0.00002 -0.00001 0.00005 0.00003 2.02860 R12 2.02964 0.00034 0.00073 -0.00078 -0.00006 2.02958 R13 2.48810 -0.00025 -0.00017 -0.00054 -0.00070 2.48740 R14 2.03164 -0.00014 -0.00003 -0.00023 -0.00025 2.03138 R15 2.02840 0.00008 0.00001 0.00010 0.00011 2.02850 A1 1.89250 -0.00073 -0.00088 -0.00911 -0.00999 1.88251 A2 1.89347 -0.00007 -0.00007 0.00142 0.00135 1.89482 A3 1.91158 0.00024 0.00106 -0.00374 -0.00269 1.90889 A4 1.90967 -0.00071 0.00042 -0.00021 0.00017 1.90985 A5 1.90994 -0.00001 0.00043 0.00261 0.00301 1.91295 A6 1.94586 0.00123 -0.00097 0.00851 0.00752 1.95338 A7 1.90189 -0.00020 -0.00089 0.00530 0.00441 1.90631 A8 1.89094 -0.00041 0.00208 -0.00203 0.00009 1.89102 A9 1.94476 0.00261 -0.00031 0.01127 0.01096 1.95573 A10 1.88809 0.00014 -0.00086 -0.00386 -0.00475 1.88333 A11 1.93010 -0.00107 -0.00159 -0.00279 -0.00443 1.92567 A12 1.90678 -0.00112 0.00158 -0.00829 -0.00672 1.90006 A13 2.01373 -0.00031 0.00028 -0.00167 -0.00140 2.01233 A14 2.18124 0.00027 -0.00037 0.00125 0.00088 2.18212 A15 2.08819 0.00004 0.00007 0.00046 0.00053 2.08872 A16 2.12545 -0.00002 -0.00002 -0.00007 -0.00009 2.12536 A17 2.12653 0.00002 0.00005 0.00000 0.00005 2.12658 A18 2.03120 0.00000 -0.00003 0.00007 0.00004 2.03124 A19 2.02071 -0.00002 0.00015 -0.00529 -0.00516 2.01555 A20 2.16877 0.00058 0.00033 0.00397 0.00428 2.17305 A21 2.09333 -0.00056 -0.00052 0.00167 0.00112 2.09446 A22 2.12798 -0.00001 -0.00011 0.00050 0.00038 2.12836 A23 2.12723 -0.00011 -0.00025 -0.00063 -0.00089 2.12634 A24 2.02798 0.00013 0.00036 0.00014 0.00050 2.02847 D1 -3.14155 -0.00057 0.06064 0.00277 0.06340 -3.07815 D2 1.09111 -0.00039 0.06100 0.00559 0.06659 1.15769 D3 -1.00704 -0.00034 0.05786 0.01025 0.06812 -0.93892 D4 1.08002 0.00076 0.06150 0.01303 0.07452 1.15454 D5 -0.97050 0.00094 0.06186 0.01584 0.07771 -0.89280 D6 -3.06865 0.00099 0.05872 0.02051 0.07924 -2.98941 D7 -1.03512 0.00045 0.06131 0.00436 0.06566 -0.96946 D8 -3.08565 0.00063 0.06167 0.00718 0.06885 -3.01680 D9 1.09938 0.00068 0.05853 0.01184 0.07039 1.16977 D10 0.96953 0.00063 -0.03620 0.05684 0.02065 0.99018 D11 -2.20148 0.00083 -0.03751 0.07042 0.03290 -2.16858 D12 3.04194 -0.00013 -0.03638 0.04508 0.00870 3.05064 D13 -0.12907 0.00008 -0.03768 0.05865 0.02095 -0.10812 D14 -1.12625 -0.00023 -0.03620 0.05211 0.01593 -1.11032 D15 1.98592 -0.00002 -0.03750 0.06568 0.02818 2.01410 D16 1.11819 -0.00020 0.00158 -0.01536 -0.01378 1.10441 D17 -2.01497 -0.00025 0.00307 -0.02008 -0.01702 -2.03199 D18 -3.04683 0.00059 -0.00082 -0.00290 -0.00375 -3.05058 D19 0.10320 0.00053 0.00066 -0.00762 -0.00699 0.09621 D20 -0.97059 -0.00059 -0.00187 -0.01450 -0.01633 -0.98693 D21 2.17943 -0.00065 -0.00038 -0.01922 -0.01957 2.15986 D22 -0.00911 0.00005 -0.00107 0.00329 0.00222 -0.00689 D23 3.13377 0.00008 -0.00108 0.00422 0.00313 3.13690 D24 3.14125 -0.00001 0.00047 -0.00161 -0.00114 3.14011 D25 0.00094 0.00002 0.00045 -0.00068 -0.00023 0.00072 D26 0.02347 -0.00008 0.00393 -0.00981 -0.00589 0.01757 D27 -3.11566 -0.00039 0.00286 -0.01602 -0.01318 -3.12884 D28 3.13449 0.00014 0.00258 0.00419 0.00678 3.14127 D29 -0.00464 -0.00016 0.00151 -0.00202 -0.00050 -0.00514 Item Value Threshold Converged? Maximum Force 0.002937 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.166605 0.001800 NO RMS Displacement 0.059671 0.001200 NO Predicted change in Energy=-1.680393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456220 -0.095066 -0.695034 2 1 0 -0.051296 -0.589700 -1.519806 3 1 0 1.208527 -0.775257 -0.311598 4 6 0 -0.586433 0.204815 0.419671 5 1 0 -0.105319 0.755064 1.219460 6 1 0 -0.933658 -0.740982 0.826638 7 6 0 -1.773165 0.974730 -0.106616 8 1 0 -2.364119 0.460708 -0.846301 9 6 0 -2.110567 2.191008 0.266837 10 1 0 -1.546309 2.733931 1.002452 11 1 0 -2.965051 2.693442 -0.145219 12 6 0 1.119410 1.161004 -1.197520 13 1 0 0.468309 1.866321 -1.679271 14 6 0 2.400299 1.432834 -1.063309 15 1 0 3.079742 0.749930 -0.586294 16 1 0 2.826102 2.348073 -1.428411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087421 0.000000 3 H 1.084273 1.755378 0.000000 4 C 1.555513 2.163145 2.171906 0.000000 5 H 2.168717 3.052030 2.532234 1.083470 0.000000 6 H 2.159734 2.511424 2.426049 1.086609 1.754596 7 C 2.541821 2.722018 3.463374 1.509331 2.142064 8 H 2.878555 2.627950 3.818025 2.197347 3.075092 9 C 3.569274 3.894230 4.488841 2.508247 2.643944 10 H 3.859379 4.432085 4.650833 2.767205 2.457531 11 H 4.447827 4.599835 5.429393 3.488580 3.714528 12 C 1.506661 2.130584 2.131175 2.537618 2.739806 13 H 2.194518 2.515444 3.065353 2.877263 3.156990 14 C 2.499910 3.210817 2.619361 3.553565 3.456664 15 H 2.758389 3.531211 2.429629 3.840566 3.661336 16 H 3.481826 4.113183 3.690394 4.433323 4.259357 6 7 8 9 10 6 H 0.000000 7 C 2.125889 0.000000 8 H 2.507789 1.077302 0.000000 9 C 3.208591 1.316297 2.072994 0.000000 10 H 3.532885 2.091957 3.042080 1.074376 0.000000 11 H 4.106864 2.091902 2.416141 1.073486 1.825271 12 C 3.453962 3.097057 3.570539 3.692966 3.797372 13 H 3.878547 2.879650 3.269900 3.247054 3.464545 14 C 4.405978 4.306149 4.867423 4.763615 4.640683 15 H 4.508500 4.881734 5.457736 5.453791 5.278325 16 H 5.363143 4.978601 5.553323 5.221995 5.017565 11 12 13 14 15 11 H 0.000000 12 C 4.487597 0.000000 13 H 3.850377 1.074006 0.000000 14 C 5.587397 1.316275 2.073621 0.000000 15 H 6.364849 2.094153 3.043108 1.074962 0.000000 16 H 5.941659 2.091707 2.419545 1.073439 1.824158 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 -0.705573 0.972510 -0.266571 2 1 0 -0.526368 1.357518 -1.267640 3 1 0 -1.372223 1.661276 0.240210 4 6 0 0.651358 0.913562 0.491640 5 1 0 0.495337 0.471260 1.468335 6 1 0 1.005821 1.930243 0.638045 7 6 0 1.695434 0.138268 -0.274458 8 1 0 1.977487 0.560665 -1.224514 9 6 0 2.254290 -0.981916 0.132368 10 1 0 1.999282 -1.431932 1.074036 11 1 0 2.990631 -1.494242 -0.457290 12 6 0 -1.356178 -0.383115 -0.361549 13 1 0 -0.812625 -1.118040 -0.925396 14 6 0 -2.500558 -0.702340 0.205082 15 1 0 -3.070073 0.008132 0.776418 16 1 0 -2.919908 -1.686696 0.118724 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8510857 1.9557610 1.6786283 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 217.8155483727 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000559 0.000543 -0.000011 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722913. 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) = -231.692574831 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.001008465 -0.000066190 -0.000287800 2 1 0.000350408 -0.000770741 0.000632551 3 1 -0.000606455 -0.000413253 0.000288175 4 6 0.000234442 -0.000468221 -0.000355666 5 1 0.000151450 0.000136620 -0.000189246 6 1 0.000277945 -0.000176476 0.000207101 7 6 0.000372201 0.000001348 -0.000413247 8 1 0.000095971 0.000069570 -0.000087853 9 6 -0.000020183 0.000098996 0.000001141 10 1 0.000062855 0.000062326 -0.000032537 11 1 -0.000049380 -0.000049681 0.000095028 12 6 0.000355116 0.000574620 0.000390137 13 1 -0.000232598 0.001015412 0.000049228 14 6 0.000197661 -0.000115615 -0.000366466 15 1 -0.000123020 0.000051374 0.000084516 16 1 -0.000057949 0.000049909 -0.000015063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015412 RMS 0.000346112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001372616 RMS 0.000385444 Search for a local minimum. Step number 8 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 6 7 8 DE= -2.01D-04 DEPred=-1.68D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 4.4608D+00 6.7114D-01 Trust test= 1.20D+00 RLast= 2.24D-01 DXMaxT set to 2.65D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00282 0.00380 0.00651 0.01720 0.01765 Eigenvalues --- 0.03175 0.03199 0.03211 0.03230 0.04290 Eigenvalues --- 0.05062 0.05472 0.06614 0.09484 0.10470 Eigenvalues --- 0.12621 0.13242 0.15990 0.16000 0.16000 Eigenvalues --- 0.16004 0.16030 0.17354 0.21699 0.21997 Eigenvalues --- 0.22541 0.25320 0.31454 0.32461 0.35080 Eigenvalues --- 0.35376 0.35422 0.35815 0.36374 0.36616 Eigenvalues --- 0.36646 0.36689 0.36809 0.36820 0.40049 Eigenvalues --- 0.62905 0.63292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.20207600D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15885 0.03956 -0.28747 0.08906 Iteration 1 RMS(Cart)= 0.03609303 RMS(Int)= 0.00068480 Iteration 2 RMS(Cart)= 0.00101843 RMS(Int)= 0.00001043 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05493 -0.00029 0.00248 -0.00163 0.00086 2.05578 R2 2.04898 -0.00006 -0.00071 0.00057 -0.00014 2.04884 R3 2.93949 -0.00137 -0.00008 -0.00338 -0.00346 2.93603 R4 2.84718 0.00133 0.00039 0.00024 0.00063 2.84781 R5 2.04746 0.00000 0.00040 -0.00026 0.00014 2.04760 R6 2.05339 0.00014 0.00054 0.00041 0.00095 2.05434 R7 2.85222 -0.00012 0.00041 -0.00099 -0.00058 2.85164 R8 2.03581 -0.00003 0.00018 -0.00017 0.00001 2.03582 R9 2.48744 0.00012 -0.00009 0.00023 0.00014 2.48758 R10 2.03028 0.00004 -0.00004 0.00013 0.00009 2.03037 R11 2.02860 -0.00002 0.00000 -0.00006 -0.00006 2.02853 R12 2.02958 0.00079 -0.00044 0.00209 0.00165 2.03123 R13 2.48740 -0.00002 -0.00067 0.00004 -0.00063 2.48677 R14 2.03138 -0.00007 -0.00016 -0.00010 -0.00026 2.03113 R15 2.02850 0.00002 0.00002 0.00001 0.00003 2.02854 A1 1.88251 -0.00045 -0.00377 -0.00124 -0.00500 1.87751 A2 1.89482 0.00014 0.00091 0.00084 0.00175 1.89657 A3 1.90889 0.00085 -0.00045 0.00264 0.00219 1.91108 A4 1.90985 -0.00008 -0.00104 -0.00107 -0.00213 1.90772 A5 1.91295 0.00074 0.00377 0.00069 0.00446 1.91742 A6 1.95338 -0.00119 0.00040 -0.00185 -0.00146 1.95193 A7 1.90631 0.00007 0.00139 -0.00106 0.00030 1.90661 A8 1.89102 0.00016 -0.00151 0.00228 0.00079 1.89182 A9 1.95573 -0.00087 0.00302 -0.00276 0.00025 1.95597 A10 1.88333 -0.00009 -0.00107 -0.00009 -0.00116 1.88217 A11 1.92567 0.00024 0.00122 -0.00329 -0.00212 1.92355 A12 1.90006 0.00052 -0.00321 0.00514 0.00194 1.90200 A13 2.01233 0.00003 -0.00017 -0.00046 -0.00063 2.01170 A14 2.18212 -0.00005 0.00025 0.00002 0.00026 2.18238 A15 2.08872 0.00002 -0.00005 0.00044 0.00038 2.08910 A16 2.12536 0.00001 -0.00006 0.00013 0.00008 2.12544 A17 2.12658 0.00000 -0.00005 0.00000 -0.00005 2.12652 A18 2.03124 -0.00001 0.00011 -0.00013 -0.00003 2.03122 A19 2.01555 0.00048 -0.00370 0.00129 -0.00241 2.01314 A20 2.17305 -0.00009 0.00231 -0.00022 0.00210 2.17515 A21 2.09446 -0.00040 0.00139 -0.00105 0.00034 2.09479 A22 2.12836 -0.00005 0.00038 -0.00012 0.00025 2.12862 A23 2.12634 -0.00005 -0.00058 -0.00027 -0.00085 2.12549 A24 2.02847 0.00010 0.00021 0.00039 0.00060 2.02907 D1 -3.07815 -0.00020 -0.00197 0.01620 0.01421 -3.06394 D2 1.15769 -0.00021 -0.00062 0.01560 0.01499 1.17268 D3 -0.93892 -0.00043 0.00247 0.00941 0.01189 -0.92703 D4 1.15454 0.00030 0.00263 0.01780 0.02041 1.17495 D5 -0.89280 0.00029 0.00398 0.01721 0.02118 -0.87161 D6 -2.98941 0.00007 0.00707 0.01101 0.01809 -2.97132 D7 -0.96946 0.00021 -0.00168 0.01889 0.01720 -0.95226 D8 -3.01680 0.00019 -0.00032 0.01829 0.01797 -2.99883 D9 1.16977 -0.00002 0.00276 0.01210 0.01488 1.18465 D10 0.99018 0.00013 0.01807 0.04639 0.06448 1.05466 D11 -2.16858 0.00004 0.01852 0.04771 0.06622 -2.10236 D12 3.05064 0.00052 0.01548 0.04686 0.06233 3.11297 D13 -0.10812 0.00043 0.01592 0.04817 0.06408 -0.04404 D14 -1.11032 0.00014 0.01698 0.04475 0.06174 -1.04858 D15 2.01410 0.00005 0.01742 0.04606 0.06349 2.07759 D16 1.10441 0.00009 -0.00333 -0.00505 -0.00839 1.09602 D17 -2.03199 0.00010 -0.00609 -0.00445 -0.01055 -2.04253 D18 -3.05058 -0.00025 0.00128 -0.01063 -0.00934 -3.05992 D19 0.09621 -0.00024 -0.00147 -0.01003 -0.01150 0.08471 D20 -0.98693 0.00009 -0.00126 -0.00957 -0.01083 -0.99776 D21 2.15986 0.00010 -0.00401 -0.00897 -0.01298 2.14688 D22 -0.00689 0.00007 0.00285 0.00153 0.00438 -0.00251 D23 3.13690 0.00009 0.00246 0.00348 0.00594 -3.14035 D24 3.14011 0.00008 -0.00001 0.00216 0.00214 -3.14094 D25 0.00072 0.00011 -0.00041 0.00411 0.00370 0.00441 D26 0.01757 -0.00006 -0.00370 -0.00273 -0.00644 0.01113 D27 -3.12884 0.00006 -0.00242 -0.00177 -0.00420 -3.13304 D28 3.14127 -0.00015 -0.00331 -0.00134 -0.00464 3.13663 D29 -0.00514 -0.00003 -0.00203 -0.00038 -0.00240 -0.00754 Item Value Threshold Converged? Maximum Force 0.001373 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.147823 0.001800 NO RMS Displacement 0.035904 0.001200 NO Predicted change in Energy=-5.487882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459812 -0.083772 -0.683755 2 1 0 -0.040465 -0.574846 -1.515644 3 1 0 1.203494 -0.771401 -0.296990 4 6 0 -0.589902 0.213044 0.422559 5 1 0 -0.117971 0.772115 1.221804 6 1 0 -0.931066 -0.733381 0.834499 7 6 0 -1.778992 0.972173 -0.113117 8 1 0 -2.357192 0.453589 -0.859674 9 6 0 -2.133822 2.183186 0.261543 10 1 0 -1.581267 2.730902 1.002542 11 1 0 -2.992407 2.675711 -0.153854 12 6 0 1.130599 1.174265 -1.172039 13 1 0 0.473844 1.909107 -1.601047 14 6 0 2.421645 1.414503 -1.087278 15 1 0 3.105729 0.703993 -0.660132 16 1 0 2.850656 2.331669 -1.443739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087874 0.000000 3 H 1.084198 1.752479 0.000000 4 C 1.553683 2.163165 2.168676 0.000000 5 H 2.167378 3.051873 2.536818 1.083545 0.000000 6 H 2.159081 2.518229 2.416208 1.087110 1.754322 7 C 2.540253 2.717136 3.459636 1.509025 2.140332 8 H 2.873188 2.618244 3.807321 2.196655 3.073779 9 C 3.572061 3.891951 4.492129 2.508201 2.641378 10 H 3.864193 4.432077 4.659378 2.767453 2.454823 11 H 4.451219 4.597234 5.432187 3.488411 3.711939 12 C 1.506995 2.132802 2.134629 2.535116 2.729677 13 H 2.193898 2.538076 3.068888 2.846606 3.100239 14 C 2.501289 3.194212 2.624237 3.576664 3.492015 15 H 2.760798 3.502265 2.434575 3.882131 3.733439 16 H 3.482537 4.100193 3.695567 4.450739 4.283699 6 7 8 9 10 6 H 0.000000 7 C 2.127408 0.000000 8 H 2.512559 1.077308 0.000000 9 C 3.206442 1.316370 2.073290 0.000000 10 H 3.528776 2.092109 3.042378 1.074425 0.000000 11 H 4.104617 2.091908 2.416508 1.073454 1.825271 12 C 3.451923 3.102882 3.575141 3.705337 3.808693 13 H 3.858549 2.857805 3.268476 3.216253 3.417236 14 C 4.421233 4.334742 4.879799 4.812740 4.703568 15 H 4.538246 4.922564 5.472296 5.521810 5.370361 16 H 5.374600 5.005240 5.566866 5.270204 5.077954 11 12 13 14 15 11 H 0.000000 12 C 4.504467 0.000000 13 H 3.833660 1.074881 0.000000 14 C 5.636833 1.315940 2.074252 0.000000 15 H 6.428938 2.093882 3.043754 1.074825 0.000000 16 H 5.993626 2.090933 2.419203 1.073456 1.824399 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 -0.703973 0.960689 -0.264417 2 1 0 -0.531823 1.330917 -1.272765 3 1 0 -1.363207 1.662531 0.233892 4 6 0 0.655547 0.911399 0.486053 5 1 0 0.507446 0.470277 1.464597 6 1 0 1.005238 1.930665 0.629661 7 6 0 1.699349 0.138115 -0.281845 8 1 0 1.968259 0.553987 -1.238574 9 6 0 2.274105 -0.971616 0.131654 10 1 0 2.030837 -1.415715 1.079275 11 1 0 3.013390 -1.480056 -0.457625 12 6 0 -1.356835 -0.395897 -0.331324 13 1 0 -0.787846 -1.156006 -0.835164 14 6 0 -2.529912 -0.687657 0.188738 15 1 0 -3.122843 0.046717 0.702914 16 1 0 -2.949138 -1.673516 0.120629 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9838253 1.9321491 1.6623870 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 217.6708811842 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= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003664 0.000113 -0.000050 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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) = -231.692643762 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 -0.000681670 -0.000577437 -0.000396725 2 1 0.000137940 -0.000155168 0.000614465 3 1 0.000083848 0.000010644 0.000088742 4 6 -0.000058147 -0.000360350 0.000302535 5 1 0.000256338 -0.000034234 -0.000055473 6 1 0.000097188 0.000200714 -0.000063390 7 6 0.000048269 -0.000212916 -0.000359473 8 1 -0.000031304 0.000103509 -0.000010409 9 6 -0.000027525 0.000059567 0.000003431 10 1 -0.000020953 -0.000003718 0.000057683 11 1 0.000067043 0.000046250 -0.000069254 12 6 -0.000433271 0.000353036 -0.000046454 13 1 0.000183614 0.000472593 -0.000009041 14 6 0.000397604 0.000079503 -0.000098161 15 1 -0.000022071 -0.000028859 -0.000026582 16 1 0.000003096 0.000046867 0.000068106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681670 RMS 0.000237278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864376 RMS 0.000227633 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -6.89D-05 DEPred=-5.49D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 4.4608D+00 5.0131D-01 Trust test= 1.26D+00 RLast= 1.67D-01 DXMaxT set to 2.65D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00380 0.00650 0.01734 0.01767 Eigenvalues --- 0.03199 0.03210 0.03229 0.03302 0.04276 Eigenvalues --- 0.05140 0.05477 0.06512 0.09501 0.10894 Eigenvalues --- 0.12613 0.13349 0.15993 0.16000 0.16000 Eigenvalues --- 0.16027 0.16046 0.17399 0.21815 0.22006 Eigenvalues --- 0.23387 0.25279 0.31467 0.32354 0.35133 Eigenvalues --- 0.35395 0.35491 0.35951 0.36377 0.36631 Eigenvalues --- 0.36646 0.36686 0.36807 0.36827 0.37992 Eigenvalues --- 0.62903 0.63624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.19857261D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41407 -0.50367 0.04323 0.12590 -0.07953 Iteration 1 RMS(Cart)= 0.01753455 RMS(Int)= 0.00014977 Iteration 2 RMS(Cart)= 0.00020568 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05578 -0.00046 -0.00051 -0.00016 -0.00068 2.05511 R2 2.04884 0.00008 0.00034 -0.00008 0.00026 2.04910 R3 2.93603 -0.00040 -0.00269 0.00099 -0.00170 2.93433 R4 2.84781 0.00086 -0.00020 0.00217 0.00198 2.84978 R5 2.04760 0.00005 0.00004 0.00037 0.00041 2.04801 R6 2.05434 -0.00023 0.00015 -0.00074 -0.00058 2.05376 R7 2.85164 0.00010 -0.00041 0.00085 0.00044 2.85209 R8 2.03582 -0.00003 -0.00004 0.00003 -0.00002 2.03580 R9 2.48758 0.00009 0.00009 0.00005 0.00014 2.48772 R10 2.03037 0.00003 0.00004 0.00003 0.00008 2.03045 R11 2.02853 -0.00001 -0.00002 0.00000 -0.00002 2.02851 R12 2.03123 0.00021 0.00067 -0.00021 0.00046 2.03169 R13 2.48677 0.00039 0.00011 0.00038 0.00050 2.48726 R14 2.03113 -0.00001 -0.00002 -0.00003 -0.00005 2.03107 R15 2.02854 0.00002 0.00000 0.00005 0.00005 2.02858 A1 1.87751 -0.00010 0.00012 -0.00096 -0.00084 1.87667 A2 1.89657 -0.00012 0.00030 -0.00072 -0.00042 1.89615 A3 1.91108 0.00046 0.00084 0.00269 0.00352 1.91461 A4 1.90772 0.00018 -0.00052 0.00159 0.00108 1.90880 A5 1.91742 0.00005 -0.00010 -0.00156 -0.00167 1.91575 A6 1.95193 -0.00046 -0.00061 -0.00103 -0.00163 1.95029 A7 1.90661 -0.00001 -0.00033 -0.00052 -0.00084 1.90576 A8 1.89182 0.00025 0.00040 0.00075 0.00115 1.89297 A9 1.95597 -0.00075 -0.00139 -0.00132 -0.00271 1.95326 A10 1.88217 -0.00008 0.00036 -0.00017 0.00019 1.88237 A11 1.92355 0.00036 -0.00090 0.00265 0.00176 1.92531 A12 1.90200 0.00026 0.00194 -0.00138 0.00055 1.90255 A13 2.01170 0.00015 -0.00025 0.00103 0.00078 2.01248 A14 2.18238 -0.00009 0.00009 -0.00037 -0.00028 2.18210 A15 2.08910 -0.00006 0.00015 -0.00067 -0.00051 2.08858 A16 2.12544 0.00000 0.00006 -0.00007 0.00000 2.12544 A17 2.12652 0.00001 -0.00001 0.00006 0.00004 2.12657 A18 2.03122 -0.00001 -0.00005 0.00002 -0.00004 2.03118 A19 2.01314 0.00056 0.00077 0.00109 0.00186 2.01500 A20 2.17515 -0.00024 -0.00038 0.00000 -0.00039 2.17476 A21 2.09479 -0.00031 -0.00037 -0.00111 -0.00149 2.09331 A22 2.12862 -0.00005 -0.00004 -0.00001 -0.00006 2.12856 A23 2.12549 0.00003 0.00001 -0.00005 -0.00004 2.12545 A24 2.02907 0.00002 0.00003 0.00007 0.00010 2.02918 D1 -3.06394 -0.00010 -0.01251 -0.00106 -0.01356 -3.07750 D2 1.17268 -0.00014 -0.01298 -0.00099 -0.01397 1.15871 D3 -0.92703 -0.00015 -0.01479 0.00105 -0.01374 -0.94076 D4 1.17495 -0.00001 -0.01253 -0.00039 -0.01292 1.16203 D5 -0.87161 -0.00005 -0.01301 -0.00033 -0.01333 -0.88494 D6 -2.97132 -0.00006 -0.01481 0.00172 -0.01309 -2.98442 D7 -0.95226 0.00011 -0.01165 0.00117 -0.01048 -0.96274 D8 -2.99883 0.00007 -0.01212 0.00124 -0.01089 -3.00971 D9 1.18465 0.00006 -0.01392 0.00328 -0.01065 1.17400 D10 1.05466 0.00001 0.02886 0.00656 0.03541 1.09006 D11 -2.10236 -0.00005 0.02959 0.00442 0.03400 -2.06835 D12 3.11297 0.00019 0.02942 0.00607 0.03550 -3.13472 D13 -0.04404 0.00013 0.03015 0.00393 0.03409 -0.00995 D14 -1.04858 0.00015 0.02831 0.00632 0.03462 -1.01396 D15 2.07759 0.00008 0.02904 0.00418 0.03322 2.11081 D16 1.09602 0.00005 -0.00218 -0.00449 -0.00667 1.08935 D17 -2.04253 0.00012 -0.00218 -0.00104 -0.00321 -2.04574 D18 -3.05992 -0.00022 -0.00417 -0.00419 -0.00836 -3.06828 D19 0.08471 -0.00016 -0.00416 -0.00074 -0.00491 0.07981 D20 -0.99776 0.00005 -0.00308 -0.00367 -0.00676 -1.00452 D21 2.14688 0.00011 -0.00308 -0.00022 -0.00331 2.14357 D22 -0.00251 -0.00008 0.00076 -0.00398 -0.00321 -0.00572 D23 -3.14035 -0.00013 0.00158 -0.00646 -0.00488 3.13796 D24 -3.14094 -0.00001 0.00077 -0.00039 0.00038 -3.14056 D25 0.00441 -0.00006 0.00159 -0.00287 -0.00128 0.00313 D26 0.01113 0.00006 -0.00203 0.00208 0.00006 0.01119 D27 -3.13304 0.00010 -0.00127 0.00285 0.00159 -3.13145 D28 3.13663 0.00000 -0.00125 -0.00013 -0.00138 3.13525 D29 -0.00754 0.00004 -0.00049 0.00064 0.00015 -0.00739 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.072632 0.001800 NO RMS Displacement 0.017549 0.001200 NO Predicted change in Energy=-1.205609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462450 -0.084102 -0.673144 2 1 0 -0.030145 -0.583333 -1.504293 3 1 0 1.210029 -0.764299 -0.280411 4 6 0 -0.594267 0.209940 0.425954 5 1 0 -0.126420 0.765176 1.230550 6 1 0 -0.940964 -0.736659 0.832020 7 6 0 -1.776514 0.973466 -0.119192 8 1 0 -2.345360 0.461565 -0.877444 9 6 0 -2.133912 2.182979 0.258133 10 1 0 -1.590669 2.724706 1.010394 11 1 0 -2.984501 2.680773 -0.167287 12 6 0 1.127651 1.178458 -1.160624 13 1 0 0.465706 1.923028 -1.564774 14 6 0 2.421534 1.412443 -1.101376 15 1 0 3.111748 0.693738 -0.698567 16 1 0 2.846326 2.332977 -1.454263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087516 0.000000 3 H 1.084335 1.751762 0.000000 4 C 1.552781 2.161798 2.168773 0.000000 5 H 2.166123 3.050756 2.531481 1.083762 0.000000 6 H 2.158916 2.512262 2.421784 1.086802 1.754370 7 C 2.537375 2.718811 3.459084 1.509260 2.141961 8 H 2.867627 2.616289 3.807884 2.197382 3.075631 9 C 3.570438 3.896725 4.489813 2.508297 2.643063 10 H 3.865100 4.438695 4.656528 2.767388 2.456065 11 H 4.447684 4.601107 5.429125 3.488577 3.713769 12 C 1.508041 2.136003 2.134448 2.533823 2.731522 13 H 2.196266 2.555655 3.070070 2.832174 3.083029 14 C 2.502207 3.186878 2.622963 3.588008 3.514100 15 H 2.761243 3.485914 2.432543 3.902967 3.769924 16 H 3.483573 4.096517 3.694390 4.458720 4.301563 6 7 8 9 10 6 H 0.000000 7 C 2.127787 0.000000 8 H 2.516016 1.077300 0.000000 9 C 3.205739 1.316446 2.073045 0.000000 10 H 3.526327 2.092210 3.042252 1.074466 0.000000 11 H 4.105301 2.091994 2.416135 1.073444 1.825275 12 C 3.452169 3.092051 3.557518 3.695908 3.807029 13 H 3.846723 2.831770 3.241973 3.185683 3.391586 14 C 4.434303 4.333704 4.865962 4.816023 4.720104 15 H 4.562149 4.930419 5.464973 5.536250 5.399825 16 H 5.384545 5.000133 5.548739 5.268545 5.090669 11 12 13 14 15 11 H 0.000000 12 C 4.489261 0.000000 13 H 3.798825 1.075125 0.000000 14 C 5.630843 1.316203 2.073812 0.000000 15 H 6.433880 2.094061 3.043518 1.074796 0.000000 16 H 5.981288 2.091168 2.418186 1.073481 1.824453 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 -0.703789 0.960697 -0.260358 2 1 0 -0.540057 1.331415 -1.269542 3 1 0 -1.363936 1.659612 0.241146 4 6 0 0.660269 0.918712 0.480391 5 1 0 0.517765 0.489560 1.465307 6 1 0 1.013421 1.938432 0.609207 7 6 0 1.694847 0.133638 -0.288487 8 1 0 1.951555 0.533521 -1.255322 9 6 0 2.272953 -0.970981 0.134172 10 1 0 2.041785 -1.399914 1.091802 11 1 0 3.001917 -1.490959 -0.457871 12 6 0 -1.350601 -0.400389 -0.317502 13 1 0 -0.768375 -1.169018 -0.793017 14 6 0 -2.534454 -0.686926 0.181276 15 1 0 -3.141191 0.054578 0.668340 16 1 0 -2.948230 -1.675740 0.123000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9882780 1.9345630 1.6616646 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 217.7095891417 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= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002746 -0.000279 0.000055 Ang= 0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692659000 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 -0.000041243 -0.000201912 -0.000355100 2 1 0.000083215 0.000091340 0.000167314 3 1 -0.000046511 -0.000034889 0.000073159 4 6 -0.000164051 -0.000211957 0.000368919 5 1 -0.000077981 0.000046026 -0.000105149 6 1 0.000094925 0.000003541 0.000017776 7 6 0.000079586 0.000050832 -0.000112278 8 1 0.000011533 -0.000019797 0.000043511 9 6 0.000027041 0.000049613 -0.000033131 10 1 -0.000018993 -0.000006475 0.000015047 11 1 -0.000036616 -0.000015047 0.000039663 12 6 -0.000164164 0.000239373 -0.000113448 13 1 0.000154143 0.000061777 -0.000043375 14 6 0.000084961 -0.000031470 0.000057984 15 1 0.000019011 -0.000013563 -0.000009762 16 1 -0.000004855 -0.000007390 -0.000011131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368919 RMS 0.000114390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286242 RMS 0.000082194 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -1.52D-05 DEPred=-1.21D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 4.4608D+00 2.8229D-01 Trust test= 1.26D+00 RLast= 9.41D-02 DXMaxT set to 2.65D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00386 0.00651 0.01749 0.01775 Eigenvalues --- 0.03198 0.03218 0.03233 0.03318 0.04266 Eigenvalues --- 0.05055 0.05464 0.06567 0.09443 0.10889 Eigenvalues --- 0.12554 0.13465 0.15998 0.16000 0.16000 Eigenvalues --- 0.16020 0.16062 0.16998 0.21949 0.22007 Eigenvalues --- 0.22542 0.24851 0.31324 0.31916 0.35035 Eigenvalues --- 0.35390 0.35476 0.35994 0.36337 0.36432 Eigenvalues --- 0.36645 0.36657 0.36793 0.36815 0.36962 Eigenvalues --- 0.62896 0.63378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.05377242D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98232 0.10788 -0.10380 -0.03104 0.04464 Iteration 1 RMS(Cart)= 0.00563348 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05511 -0.00021 -0.00036 -0.00024 -0.00061 2.05450 R2 2.04910 0.00002 0.00006 0.00002 0.00008 2.04918 R3 2.93433 0.00020 0.00021 0.00044 0.00065 2.93498 R4 2.84978 0.00029 0.00007 0.00063 0.00070 2.85049 R5 2.04801 -0.00009 -0.00011 -0.00009 -0.00020 2.04781 R6 2.05376 -0.00003 0.00002 -0.00015 -0.00013 2.05363 R7 2.85209 0.00000 -0.00013 0.00011 -0.00002 2.85207 R8 2.03580 -0.00003 -0.00004 -0.00004 -0.00008 2.03572 R9 2.48772 0.00004 0.00003 0.00004 0.00007 2.48779 R10 2.03045 0.00000 0.00002 -0.00001 0.00000 2.03045 R11 2.02851 0.00001 -0.00001 0.00002 0.00001 2.02853 R12 2.03169 -0.00004 0.00028 -0.00033 -0.00005 2.03164 R13 2.48726 0.00009 0.00001 0.00014 0.00015 2.48741 R14 2.03107 0.00002 0.00000 0.00005 0.00005 2.03112 R15 2.02858 0.00000 0.00000 -0.00002 -0.00002 2.02856 A1 1.87667 0.00004 -0.00008 0.00023 0.00016 1.87683 A2 1.89615 -0.00005 0.00004 0.00009 0.00013 1.89628 A3 1.91461 -0.00003 0.00028 -0.00014 0.00014 1.91475 A4 1.90880 -0.00015 -0.00002 -0.00082 -0.00083 1.90797 A5 1.91575 -0.00005 -0.00004 -0.00008 -0.00012 1.91562 A6 1.95029 0.00023 -0.00019 0.00071 0.00052 1.95081 A7 1.90576 0.00005 -0.00021 0.00030 0.00009 1.90585 A8 1.89297 -0.00003 0.00048 -0.00038 0.00010 1.89307 A9 1.95326 -0.00006 -0.00030 -0.00059 -0.00088 1.95239 A10 1.88237 0.00000 -0.00009 0.00032 0.00023 1.88259 A11 1.92531 -0.00003 -0.00060 0.00011 -0.00049 1.92482 A12 1.90255 0.00007 0.00073 0.00027 0.00100 1.90355 A13 2.01248 -0.00004 -0.00003 -0.00010 -0.00013 2.01235 A14 2.18210 0.00003 -0.00004 0.00011 0.00007 2.18217 A15 2.08858 0.00001 0.00006 0.00000 0.00007 2.08865 A16 2.12544 0.00000 0.00001 0.00001 0.00003 2.12546 A17 2.12657 0.00000 0.00001 0.00001 0.00002 2.12658 A18 2.03118 -0.00001 -0.00002 -0.00003 -0.00005 2.03113 A19 2.01500 0.00028 0.00025 0.00114 0.00139 2.01639 A20 2.17476 -0.00022 -0.00006 -0.00088 -0.00095 2.17381 A21 2.09331 -0.00006 -0.00019 -0.00024 -0.00043 2.09288 A22 2.12856 0.00001 -0.00004 0.00014 0.00010 2.12866 A23 2.12545 -0.00001 -0.00003 -0.00008 -0.00010 2.12535 A24 2.02918 0.00000 0.00006 -0.00006 0.00000 2.02918 D1 -3.07750 0.00001 0.00867 -0.00075 0.00792 -3.06958 D2 1.15871 -0.00001 0.00862 -0.00108 0.00754 1.16625 D3 -0.94076 -0.00004 0.00758 -0.00080 0.00678 -0.93399 D4 1.16203 0.00007 0.00875 -0.00063 0.00812 1.17015 D5 -0.88494 0.00006 0.00869 -0.00095 0.00774 -0.87720 D6 -2.98442 0.00002 0.00766 -0.00067 0.00698 -2.97743 D7 -0.96274 0.00008 0.00893 -0.00043 0.00851 -0.95423 D8 -3.00971 0.00007 0.00888 -0.00075 0.00813 -3.00159 D9 1.17400 0.00004 0.00784 -0.00047 0.00737 1.18137 D10 1.09006 0.00001 -0.00097 0.00060 -0.00037 1.08970 D11 -2.06835 0.00002 -0.00087 0.00127 0.00040 -2.06795 D12 -3.13472 0.00001 -0.00092 0.00075 -0.00017 -3.13489 D13 -0.00995 0.00003 -0.00082 0.00142 0.00060 -0.00935 D14 -1.01396 -0.00006 -0.00109 0.00013 -0.00096 -1.01492 D15 2.11081 -0.00004 -0.00099 0.00080 -0.00019 2.11062 D16 1.08935 0.00001 -0.00012 0.00059 0.00047 1.08982 D17 -2.04574 -0.00003 0.00014 -0.00142 -0.00128 -2.04702 D18 -3.06828 0.00000 -0.00100 0.00064 -0.00036 -3.06864 D19 0.07981 -0.00003 -0.00073 -0.00137 -0.00211 0.07770 D20 -1.00452 0.00003 -0.00102 0.00125 0.00023 -1.00429 D21 2.14357 -0.00001 -0.00076 -0.00076 -0.00151 2.14206 D22 -0.00572 0.00000 -0.00005 0.00016 0.00011 -0.00561 D23 3.13796 0.00007 0.00018 0.00194 0.00212 3.14008 D24 -3.14056 -0.00004 0.00023 -0.00193 -0.00171 3.14092 D25 0.00313 0.00003 0.00046 -0.00016 0.00030 0.00343 D26 0.01119 0.00001 0.00030 -0.00033 -0.00003 0.01116 D27 -3.13145 -0.00002 0.00012 -0.00066 -0.00054 -3.13199 D28 3.13525 0.00002 0.00041 0.00038 0.00079 3.13604 D29 -0.00739 0.00000 0.00023 0.00005 0.00028 -0.00711 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.014103 0.001800 NO RMS Displacement 0.005635 0.001200 NO Predicted change in Energy=-2.043222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461468 -0.081450 -0.675032 2 1 0 -0.033177 -0.577145 -1.506661 3 1 0 1.207380 -0.764714 -0.284337 4 6 0 -0.593311 0.212346 0.426476 5 1 0 -0.125095 0.771220 1.228189 6 1 0 -0.936195 -0.734119 0.835891 7 6 0 -1.778208 0.972004 -0.118297 8 1 0 -2.347493 0.456796 -0.873916 9 6 0 -2.138418 2.181123 0.257747 10 1 0 -1.595709 2.725432 1.008528 11 1 0 -2.991964 2.675285 -0.165997 12 6 0 1.130298 1.180563 -1.160107 13 1 0 0.471531 1.928837 -1.562537 14 6 0 2.425231 1.409194 -1.101158 15 1 0 3.112929 0.686696 -0.700767 16 1 0 2.853426 2.328788 -1.452346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087195 0.000000 3 H 1.084379 1.751639 0.000000 4 C 1.553124 2.161958 2.168499 0.000000 5 H 2.166414 3.050564 2.534229 1.083656 0.000000 6 H 2.159242 2.515478 2.418834 1.086732 1.754373 7 C 2.536901 2.715244 3.457961 1.509251 2.141523 8 H 2.866971 2.612558 3.804840 2.197255 3.075184 9 C 3.570535 3.892713 4.490676 2.508367 2.642547 10 H 3.865868 4.435617 4.659391 2.767524 2.455586 11 H 4.448021 4.596749 5.429741 3.488642 3.713240 12 C 1.508412 2.136190 2.134717 2.534860 2.729017 13 H 2.197503 2.556912 3.070910 2.834855 3.079642 14 C 2.501992 3.186494 2.622257 3.588552 3.512411 15 H 2.760608 3.484931 2.431281 3.902807 3.769989 16 H 3.483522 4.096324 3.693707 4.459742 4.299171 6 7 8 9 10 6 H 0.000000 7 C 2.128454 0.000000 8 H 2.516641 1.077258 0.000000 9 C 3.205968 1.316484 2.073084 0.000000 10 H 3.526083 2.092260 3.042283 1.074467 0.000000 11 H 4.105363 2.092043 2.416233 1.073450 1.825254 12 C 3.452594 3.096493 3.563814 3.700802 3.810605 13 H 3.850388 2.839487 3.253920 3.192008 3.393880 14 C 4.432283 4.338899 4.872124 4.823835 4.727707 15 H 4.558008 4.933953 5.468002 5.543348 5.408272 16 H 5.383183 5.007253 5.557741 5.278705 5.099807 11 12 13 14 15 11 H 0.000000 12 C 4.496164 0.000000 13 H 3.808320 1.075100 0.000000 14 C 5.641233 1.316282 2.073607 0.000000 15 H 6.442840 2.094212 3.043444 1.074823 0.000000 16 H 5.995276 2.091171 2.417753 1.073470 1.824467 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 -0.702899 0.958000 -0.262250 2 1 0 -0.536537 1.325321 -1.271899 3 1 0 -1.362503 1.659713 0.236146 4 6 0 0.659716 0.916320 0.481886 5 1 0 0.515903 0.483008 1.464672 6 1 0 1.010374 1.936236 0.615290 7 6 0 1.696718 0.135164 -0.287698 8 1 0 1.954749 0.538823 -1.252563 9 6 0 2.276728 -0.969265 0.132962 10 1 0 2.045432 -1.401013 1.089295 11 1 0 3.008792 -1.485285 -0.458732 12 6 0 -1.352654 -0.402216 -0.316454 13 1 0 -0.772454 -1.174396 -0.788624 14 6 0 -2.538393 -0.683464 0.181062 15 1 0 -3.143959 0.061523 0.664309 16 1 0 -2.955097 -1.671168 0.125059 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0109249 1.9295450 1.6591956 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 217.6607811204 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000097 0.000030 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661111 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.000057070 -0.000038706 -0.000025939 2 1 -0.000008728 -0.000015497 0.000031493 3 1 0.000008375 0.000014314 -0.000021579 4 6 -0.000029982 0.000012494 0.000022635 5 1 0.000001573 0.000002885 -0.000024679 6 1 -0.000002719 0.000006954 -0.000022903 7 6 -0.000060458 -0.000007463 0.000074610 8 1 0.000021361 0.000007623 -0.000019947 9 6 -0.000025528 -0.000031824 0.000030946 10 1 0.000013803 0.000010238 -0.000017337 11 1 0.000020666 0.000014036 -0.000025259 12 6 -0.000039369 0.000026854 -0.000020411 13 1 0.000017780 0.000004475 0.000004499 14 6 0.000026454 -0.000022311 0.000016007 15 1 -0.000008200 0.000009143 -0.000001826 16 1 0.000007902 0.000006786 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074610 RMS 0.000024864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057261 RMS 0.000017462 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -2.11D-06 DEPred=-2.04D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 4.4608D+00 7.0945D-02 Trust test= 1.03D+00 RLast= 2.36D-02 DXMaxT set to 2.65D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00359 0.00652 0.01754 0.01883 Eigenvalues --- 0.03203 0.03226 0.03278 0.03482 0.04272 Eigenvalues --- 0.04899 0.05448 0.06481 0.09383 0.11098 Eigenvalues --- 0.12412 0.13689 0.15969 0.16000 0.16000 Eigenvalues --- 0.16028 0.16110 0.16419 0.20958 0.22017 Eigenvalues --- 0.22577 0.24796 0.31090 0.31818 0.34238 Eigenvalues --- 0.35287 0.35408 0.35504 0.35988 0.36386 Eigenvalues --- 0.36652 0.36661 0.36767 0.36816 0.36819 Eigenvalues --- 0.62916 0.63060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.22424668D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97173 0.07289 -0.07821 0.04711 -0.01353 Iteration 1 RMS(Cart)= 0.00069461 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05450 -0.00001 -0.00001 -0.00006 -0.00007 2.05443 R2 2.04918 -0.00001 0.00000 -0.00003 -0.00003 2.04915 R3 2.93498 0.00006 0.00014 0.00007 0.00021 2.93519 R4 2.85049 0.00002 0.00009 -0.00001 0.00007 2.85056 R5 2.04781 -0.00002 0.00001 -0.00008 -0.00006 2.04775 R6 2.05363 -0.00001 -0.00005 0.00001 -0.00004 2.05359 R7 2.85207 0.00000 0.00004 -0.00004 0.00000 2.85207 R8 2.03572 0.00000 0.00000 -0.00001 -0.00001 2.03571 R9 2.48779 -0.00001 0.00000 -0.00001 -0.00002 2.48778 R10 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R11 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R12 2.03164 -0.00001 -0.00003 0.00001 -0.00003 2.03161 R13 2.48741 0.00003 0.00003 0.00001 0.00004 2.48745 R14 2.03112 -0.00001 0.00000 -0.00003 -0.00003 2.03109 R15 2.02856 0.00001 0.00000 0.00002 0.00002 2.02858 A1 1.87683 0.00000 -0.00001 0.00001 0.00000 1.87683 A2 1.89628 -0.00002 -0.00006 -0.00005 -0.00012 1.89616 A3 1.91475 0.00003 0.00004 0.00023 0.00028 1.91502 A4 1.90797 0.00002 0.00015 -0.00006 0.00008 1.90805 A5 1.91562 -0.00002 -0.00018 -0.00004 -0.00022 1.91540 A6 1.95081 0.00000 0.00006 -0.00008 -0.00002 1.95079 A7 1.90585 -0.00002 0.00001 -0.00014 -0.00013 1.90572 A8 1.89307 -0.00001 0.00002 -0.00010 -0.00008 1.89299 A9 1.95239 0.00005 0.00004 0.00002 0.00006 1.95245 A10 1.88259 0.00002 -0.00002 0.00022 0.00019 1.88278 A11 1.92482 -0.00001 0.00010 -0.00020 -0.00010 1.92472 A12 1.90355 -0.00002 -0.00016 0.00022 0.00006 1.90361 A13 2.01235 -0.00001 0.00004 -0.00011 -0.00007 2.01228 A14 2.18217 0.00001 -0.00001 0.00004 0.00003 2.18220 A15 2.08865 0.00000 -0.00003 0.00006 0.00003 2.08868 A16 2.12546 0.00000 0.00000 0.00002 0.00001 2.12548 A17 2.12658 0.00000 0.00000 -0.00001 0.00000 2.12658 A18 2.03113 0.00000 0.00000 -0.00001 0.00000 2.03113 A19 2.01639 0.00004 0.00005 0.00023 0.00029 2.01668 A20 2.17381 -0.00004 0.00000 -0.00028 -0.00028 2.17353 A21 2.09288 0.00001 -0.00005 0.00004 -0.00001 2.09287 A22 2.12866 0.00000 -0.00001 0.00000 -0.00001 2.12865 A23 2.12535 0.00001 0.00002 0.00001 0.00003 2.12538 A24 2.02918 0.00000 -0.00001 -0.00001 -0.00002 2.02916 D1 -3.06958 -0.00001 -0.00045 0.00057 0.00012 -3.06946 D2 1.16625 -0.00001 -0.00044 0.00045 0.00001 1.16626 D3 -0.93399 -0.00001 -0.00028 0.00023 -0.00005 -0.93404 D4 1.17015 0.00000 -0.00048 0.00062 0.00014 1.17030 D5 -0.87720 0.00000 -0.00047 0.00050 0.00003 -0.87717 D6 -2.97743 0.00000 -0.00032 0.00028 -0.00003 -2.97747 D7 -0.95423 0.00001 -0.00040 0.00078 0.00038 -0.95385 D8 -3.00159 0.00001 -0.00039 0.00065 0.00026 -3.00132 D9 1.18137 0.00001 -0.00023 0.00044 0.00020 1.18157 D10 1.08970 0.00000 -0.00030 -0.00046 -0.00076 1.08894 D11 -2.06795 -0.00001 -0.00027 -0.00077 -0.00104 -2.06899 D12 -3.13489 0.00000 -0.00039 -0.00033 -0.00072 -3.13561 D13 -0.00935 -0.00001 -0.00036 -0.00064 -0.00100 -0.01035 D14 -1.01492 0.00001 -0.00029 -0.00050 -0.00078 -1.01570 D15 2.11062 0.00000 -0.00026 -0.00080 -0.00107 2.10955 D16 1.08982 -0.00001 -0.00022 -0.00006 -0.00027 1.08955 D17 -2.04702 0.00002 0.00002 0.00097 0.00099 -2.04603 D18 -3.06864 -0.00002 -0.00010 -0.00036 -0.00046 -3.06911 D19 0.07770 0.00001 0.00013 0.00067 0.00080 0.07850 D20 -1.00429 -0.00001 -0.00017 -0.00009 -0.00025 -1.00454 D21 2.14206 0.00002 0.00007 0.00095 0.00101 2.14307 D22 -0.00561 0.00001 -0.00026 0.00022 -0.00005 -0.00566 D23 3.14008 -0.00004 -0.00043 -0.00096 -0.00139 3.13869 D24 3.14092 0.00003 -0.00002 0.00129 0.00127 -3.14099 D25 0.00343 -0.00002 -0.00019 0.00012 -0.00007 0.00336 D26 0.01116 0.00000 0.00014 -0.00008 0.00006 0.01122 D27 -3.13199 0.00000 0.00005 0.00016 0.00021 -3.13178 D28 3.13604 0.00000 0.00016 -0.00040 -0.00023 3.13581 D29 -0.00711 0.00000 0.00007 -0.00016 -0.00008 -0.00720 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002075 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-1.284834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461266 -0.081513 -0.675421 2 1 0 -0.033684 -0.577259 -1.506788 3 1 0 1.207460 -0.764656 -0.285092 4 6 0 -0.593245 0.212103 0.426550 5 1 0 -0.124762 0.771134 1.227952 6 1 0 -0.935750 -0.734454 0.836020 7 6 0 -1.778477 0.971623 -0.117689 8 1 0 -2.347785 0.456438 -0.873300 9 6 0 -2.138129 2.181072 0.257803 10 1 0 -1.594686 2.725812 1.007739 11 1 0 -2.991223 2.675584 -0.166442 12 6 0 1.129954 1.180634 -1.160461 13 1 0 0.471383 1.928852 -1.563276 14 6 0 2.424844 1.409404 -1.100660 15 1 0 3.112321 0.687050 -0.699669 16 1 0 2.853207 2.329031 -1.451590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087158 0.000000 3 H 1.084364 1.751599 0.000000 4 C 1.553236 2.161942 2.168647 0.000000 5 H 2.166395 3.050454 2.534319 1.083623 0.000000 6 H 2.159268 2.515389 2.418915 1.086713 1.754454 7 C 2.537048 2.715315 3.458108 1.509252 2.141429 8 H 2.866935 2.612450 3.804842 2.197207 3.075081 9 C 3.570302 3.892410 4.490547 2.508382 2.642491 10 H 3.865365 4.435071 4.659056 2.767562 2.455592 11 H 4.447508 4.596145 5.429389 3.488650 3.713201 12 C 1.508450 2.136395 2.134579 2.534969 2.728831 13 H 2.197717 2.557122 3.070920 2.835501 3.080041 14 C 2.501859 3.186868 2.621776 3.588141 3.511454 15 H 2.760320 3.485293 2.430600 3.901943 3.768488 16 H 3.483467 4.096792 3.693250 4.459464 4.298289 6 7 8 9 10 6 H 0.000000 7 C 2.128485 0.000000 8 H 2.516712 1.077253 0.000000 9 C 3.206297 1.316476 2.073092 0.000000 10 H 3.526631 2.092258 3.042289 1.074466 0.000000 11 H 4.105881 2.092035 2.416251 1.073451 1.825251 12 C 3.452626 3.096777 3.563928 3.700366 3.809505 13 H 3.850953 2.840401 3.254501 3.192098 3.393214 14 C 4.431754 4.338870 4.872147 4.823029 4.725980 15 H 4.556960 4.933517 5.467731 5.542209 5.406265 16 H 5.382777 5.007429 5.557997 5.278006 5.097988 11 12 13 14 15 11 H 0.000000 12 C 4.495225 0.000000 13 H 3.807676 1.075084 0.000000 14 C 5.640014 1.316302 2.073608 0.000000 15 H 6.441417 2.094214 3.043426 1.074809 0.000000 16 H 5.994086 2.091213 2.417788 1.073481 1.824453 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 -0.702843 0.958052 -0.262534 2 1 0 -0.536080 1.325648 -1.271977 3 1 0 -1.362750 1.659538 0.235747 4 6 0 0.659633 0.916361 0.482090 5 1 0 0.515447 0.482664 1.464616 6 1 0 1.010031 1.936302 0.615833 7 6 0 1.697032 0.135493 -0.287254 8 1 0 1.955130 0.539280 -1.252042 9 6 0 2.276280 -0.969511 0.132920 10 1 0 2.044035 -1.402017 1.088680 11 1 0 3.007756 -1.485948 -0.459137 12 6 0 -1.352561 -0.402215 -0.316972 13 1 0 -0.772737 -1.174386 -0.789585 14 6 0 -2.538014 -0.683430 0.181295 15 1 0 -3.143110 0.061502 0.665185 16 1 0 -2.954885 -1.671082 0.125414 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0089426 1.9299196 1.6594362 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 217.6623686986 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\15_hexa_opt_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000021 0.000022 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661207 A.U. after 8 cycles NFock= 8 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 0.000008899 0.000013774 -0.000003982 2 1 -0.000003710 -0.000010785 -0.000002049 3 1 -0.000004816 -0.000000215 -0.000000229 4 6 -0.000012153 0.000003594 0.000016489 5 1 0.000007474 -0.000005240 0.000006764 6 1 -0.000000786 0.000002932 -0.000004370 7 6 0.000011696 0.000003994 -0.000018646 8 1 -0.000014799 -0.000006334 0.000010208 9 6 0.000023472 0.000010449 -0.000026183 10 1 -0.000010839 -0.000007620 0.000014278 11 1 -0.000006817 -0.000005275 0.000008435 12 6 -0.000006424 0.000000003 -0.000000142 13 1 0.000001727 -0.000005237 -0.000002289 14 6 0.000005319 0.000006347 0.000008276 15 1 -0.000001764 -0.000001133 -0.000006138 16 1 0.000003522 0.000000746 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026183 RMS 0.000009169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021386 RMS 0.000005041 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -9.61D-08 DEPred=-1.28D-07 R= 7.48D-01 Trust test= 7.48D-01 RLast= 3.51D-03 DXMaxT set to 2.65D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00384 0.00650 0.01759 0.01973 Eigenvalues --- 0.03206 0.03225 0.03293 0.04265 0.04485 Eigenvalues --- 0.04832 0.05438 0.06429 0.09350 0.11308 Eigenvalues --- 0.12180 0.13516 0.15914 0.15999 0.16000 Eigenvalues --- 0.16009 0.16107 0.16351 0.20658 0.22035 Eigenvalues --- 0.22916 0.24830 0.31122 0.31977 0.33964 Eigenvalues --- 0.35254 0.35405 0.35514 0.36033 0.36404 Eigenvalues --- 0.36644 0.36651 0.36717 0.36804 0.36815 Eigenvalues --- 0.62804 0.62927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.55882054D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.75387 0.26159 -0.00625 -0.02245 0.01324 Iteration 1 RMS(Cart)= 0.00026227 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05443 0.00001 -0.00001 0.00002 0.00001 2.05444 R2 2.04915 0.00000 0.00001 -0.00002 -0.00001 2.04914 R3 2.93519 0.00001 -0.00001 0.00005 0.00003 2.93522 R4 2.85056 0.00000 0.00000 -0.00001 0.00000 2.85055 R5 2.04775 0.00001 0.00001 -0.00001 0.00001 2.04776 R6 2.05359 0.00000 -0.00001 0.00000 -0.00001 2.05358 R7 2.85207 0.00000 0.00001 -0.00001 0.00000 2.85207 R8 2.03571 0.00000 0.00000 0.00001 0.00001 2.03572 R9 2.48778 0.00000 0.00000 -0.00001 -0.00001 2.48777 R10 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R11 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R12 2.03161 0.00000 -0.00001 0.00000 -0.00001 2.03160 R13 2.48745 0.00001 0.00001 0.00001 0.00001 2.48746 R14 2.03109 0.00000 0.00001 -0.00002 -0.00001 2.03109 R15 2.02858 0.00000 -0.00001 0.00001 0.00001 2.02859 A1 1.87683 0.00000 0.00006 -0.00007 -0.00001 1.87682 A2 1.89616 0.00000 0.00000 -0.00003 -0.00002 1.89614 A3 1.91502 0.00000 -0.00006 0.00011 0.00005 1.91507 A4 1.90805 0.00000 0.00001 -0.00001 0.00000 1.90805 A5 1.91540 0.00000 -0.00002 0.00000 -0.00002 1.91538 A6 1.95079 0.00000 0.00002 -0.00001 0.00001 1.95080 A7 1.90572 0.00000 0.00002 -0.00005 -0.00003 1.90570 A8 1.89299 0.00000 0.00002 -0.00004 -0.00001 1.89297 A9 1.95245 -0.00001 -0.00006 0.00005 -0.00001 1.95244 A10 1.88278 0.00000 -0.00003 0.00003 0.00000 1.88279 A11 1.92472 0.00001 0.00006 0.00001 0.00007 1.92479 A12 1.90361 0.00000 -0.00002 -0.00001 -0.00003 1.90358 A13 2.01228 0.00001 0.00003 -0.00001 0.00003 2.01231 A14 2.18220 -0.00001 -0.00001 -0.00001 -0.00002 2.18218 A15 2.08868 0.00000 -0.00002 0.00001 -0.00001 2.08868 A16 2.12548 0.00000 0.00000 0.00000 0.00000 2.12547 A17 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A18 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A19 2.01668 0.00000 0.00000 0.00000 0.00000 2.01668 A20 2.17353 0.00000 0.00002 -0.00003 -0.00001 2.17352 A21 2.09287 0.00000 -0.00002 0.00003 0.00001 2.09287 A22 2.12865 0.00000 0.00000 -0.00002 -0.00002 2.12863 A23 2.12538 0.00000 0.00000 0.00002 0.00003 2.12540 A24 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 D1 -3.06946 -0.00001 -0.00022 -0.00013 -0.00035 -3.06981 D2 1.16626 0.00000 -0.00021 -0.00012 -0.00033 1.16593 D3 -0.93404 0.00000 -0.00017 -0.00012 -0.00028 -0.93432 D4 1.17030 0.00000 -0.00030 -0.00002 -0.00032 1.16997 D5 -0.87717 0.00000 -0.00029 -0.00001 -0.00030 -0.87748 D6 -2.97747 0.00000 -0.00024 -0.00001 -0.00026 -2.97772 D7 -0.95385 0.00000 -0.00029 -0.00001 -0.00029 -0.95415 D8 -3.00132 0.00000 -0.00028 0.00000 -0.00028 -3.00160 D9 1.18157 0.00000 -0.00023 0.00000 -0.00023 1.18134 D10 1.08894 0.00000 -0.00035 0.00001 -0.00034 1.08860 D11 -2.06899 0.00000 -0.00030 -0.00005 -0.00035 -2.06935 D12 -3.13561 0.00000 -0.00032 -0.00001 -0.00034 -3.13594 D13 -0.01035 0.00000 -0.00028 -0.00007 -0.00035 -0.01070 D14 -1.01570 0.00000 -0.00032 -0.00003 -0.00035 -1.01605 D15 2.10955 0.00000 -0.00028 -0.00009 -0.00037 2.10919 D16 1.08955 0.00001 0.00012 0.00022 0.00034 1.08989 D17 -2.04603 0.00000 -0.00015 0.00023 0.00007 -2.04596 D18 -3.06911 0.00000 0.00016 0.00020 0.00035 -3.06875 D19 0.07850 0.00000 -0.00012 0.00020 0.00008 0.07858 D20 -1.00454 0.00001 0.00015 0.00024 0.00038 -1.00415 D21 2.14307 0.00000 -0.00013 0.00024 0.00011 2.14318 D22 -0.00566 -0.00001 -0.00007 -0.00013 -0.00021 -0.00586 D23 3.13869 0.00001 0.00025 0.00006 0.00031 3.13900 D24 -3.14099 -0.00002 -0.00036 -0.00013 -0.00049 -3.14148 D25 0.00336 0.00001 -0.00004 0.00007 0.00003 0.00339 D26 0.01122 0.00000 0.00007 0.00007 0.00014 0.01136 D27 -3.13178 0.00000 0.00001 0.00001 0.00002 -3.13176 D28 3.13581 0.00001 0.00012 0.00000 0.00012 3.13593 D29 -0.00720 0.00000 0.00006 -0.00005 0.00000 -0.00719 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001058 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.620934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5085 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5093 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0745 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0735 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5345 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6419 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.7228 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3232 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7443 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.7722 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.1899 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4603 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.867 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8756 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.2783 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.0687 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.2954 -DE/DX = 0.0 ! ! A14 A(4,7,9) 125.031 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6728 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.7808 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8441 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.375 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.547 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.5339 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9125 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9627 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7751 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2622 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -175.8669 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 66.8217 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -53.5163 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 67.053 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -50.2584 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -170.5963 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -54.6517 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -171.9631 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 67.699 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 62.3917 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -118.5445 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -179.6569 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -0.5931 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -58.1953 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 120.8685 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 62.4265 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -117.229 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -175.8468 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 4.4978 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -57.5558 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 122.7888 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -0.3242 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 179.8338 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -179.9656 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.1923 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) 0.643 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) -179.4378 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6685 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461266 -0.081513 -0.675421 2 1 0 -0.033684 -0.577259 -1.506788 3 1 0 1.207460 -0.764656 -0.285092 4 6 0 -0.593245 0.212103 0.426550 5 1 0 -0.124762 0.771134 1.227952 6 1 0 -0.935750 -0.734454 0.836020 7 6 0 -1.778477 0.971623 -0.117689 8 1 0 -2.347785 0.456438 -0.873300 9 6 0 -2.138129 2.181072 0.257803 10 1 0 -1.594686 2.725812 1.007739 11 1 0 -2.991223 2.675584 -0.166442 12 6 0 1.129954 1.180634 -1.160461 13 1 0 0.471383 1.928852 -1.563276 14 6 0 2.424844 1.409404 -1.100660 15 1 0 3.112321 0.687050 -0.699669 16 1 0 2.853207 2.329031 -1.451590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087158 0.000000 3 H 1.084364 1.751599 0.000000 4 C 1.553236 2.161942 2.168647 0.000000 5 H 2.166395 3.050454 2.534319 1.083623 0.000000 6 H 2.159268 2.515389 2.418915 1.086713 1.754454 7 C 2.537048 2.715315 3.458108 1.509252 2.141429 8 H 2.866935 2.612450 3.804842 2.197207 3.075081 9 C 3.570302 3.892410 4.490547 2.508382 2.642491 10 H 3.865365 4.435071 4.659056 2.767562 2.455592 11 H 4.447508 4.596145 5.429389 3.488650 3.713201 12 C 1.508450 2.136395 2.134579 2.534969 2.728831 13 H 2.197717 2.557122 3.070920 2.835501 3.080041 14 C 2.501859 3.186868 2.621776 3.588141 3.511454 15 H 2.760320 3.485293 2.430600 3.901943 3.768488 16 H 3.483467 4.096792 3.693250 4.459464 4.298289 6 7 8 9 10 6 H 0.000000 7 C 2.128485 0.000000 8 H 2.516712 1.077253 0.000000 9 C 3.206297 1.316476 2.073092 0.000000 10 H 3.526631 2.092258 3.042289 1.074466 0.000000 11 H 4.105881 2.092035 2.416251 1.073451 1.825251 12 C 3.452626 3.096777 3.563928 3.700366 3.809505 13 H 3.850953 2.840401 3.254501 3.192098 3.393214 14 C 4.431754 4.338870 4.872147 4.823029 4.725980 15 H 4.556960 4.933517 5.467731 5.542209 5.406265 16 H 5.382777 5.007429 5.557997 5.278006 5.097988 11 12 13 14 15 11 H 0.000000 12 C 4.495225 0.000000 13 H 3.807676 1.075084 0.000000 14 C 5.640014 1.316302 2.073608 0.000000 15 H 6.441417 2.094214 3.043426 1.074809 0.000000 16 H 5.994086 2.091213 2.417788 1.073481 1.824453 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 -0.702843 0.958052 -0.262534 2 1 0 -0.536080 1.325648 -1.271977 3 1 0 -1.362750 1.659538 0.235747 4 6 0 0.659633 0.916361 0.482090 5 1 0 0.515447 0.482664 1.464616 6 1 0 1.010031 1.936302 0.615833 7 6 0 1.697032 0.135493 -0.287254 8 1 0 1.955130 0.539280 -1.252042 9 6 0 2.276280 -0.969511 0.132920 10 1 0 2.044035 -1.402017 1.088680 11 1 0 3.007756 -1.485948 -0.459137 12 6 0 -1.352561 -0.402215 -0.316972 13 1 0 -0.772737 -1.174386 -0.789585 14 6 0 -2.538014 -0.683430 0.181295 15 1 0 -3.143110 0.061502 0.665185 16 1 0 -2.954885 -1.671082 0.125414 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0089426 1.9299196 1.6594362 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59748 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30098 0.30628 Alpha virt. eigenvalues -- 0.30955 0.33291 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86677 0.87431 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02698 1.04079 Alpha virt. eigenvalues -- 1.08675 1.10367 1.11575 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17223 1.19478 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40006 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53746 1.59655 1.63878 1.66026 Alpha virt. eigenvalues -- 1.73924 1.77060 2.01324 2.08154 2.33002 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462627 0.383744 0.393971 0.248863 -0.041340 -0.044834 2 H 0.383744 0.514257 -0.023280 -0.048719 0.003158 -0.000457 3 H 0.393971 -0.023280 0.491654 -0.037504 -0.000743 -0.002193 4 C 0.248863 -0.048719 -0.037504 5.455961 0.388726 0.386854 5 H -0.041340 0.003158 -0.000743 0.388726 0.489426 -0.021920 6 H -0.044834 -0.000457 -0.002193 0.386854 -0.021920 0.503811 7 C -0.091473 -0.001457 0.003524 0.270157 -0.048865 -0.048690 8 H 0.000037 0.001981 -0.000037 -0.040636 0.002210 -0.000653 9 C 0.000616 0.000180 -0.000048 -0.078893 0.001850 0.001058 10 H 0.000001 0.000006 0.000000 -0.001786 0.002248 0.000055 11 H -0.000071 0.000000 0.000001 0.002579 0.000054 -0.000063 12 C 0.265644 -0.048380 -0.050609 -0.090472 -0.000315 0.004085 13 H -0.039532 -0.000047 0.002172 -0.001728 0.000339 0.000020 14 C -0.080357 0.000663 0.001973 0.000540 0.000862 -0.000026 15 H -0.001840 0.000083 0.002396 0.000012 0.000046 -0.000001 16 H 0.002671 -0.000066 0.000058 -0.000070 -0.000011 0.000001 7 8 9 10 11 12 1 C -0.091473 0.000037 0.000616 0.000001 -0.000071 0.265644 2 H -0.001457 0.001981 0.000180 0.000006 0.000000 -0.048380 3 H 0.003524 -0.000037 -0.000048 0.000000 0.000001 -0.050609 4 C 0.270157 -0.040636 -0.078893 -0.001786 0.002579 -0.090472 5 H -0.048865 0.002210 0.001850 0.002248 0.000054 -0.000315 6 H -0.048690 -0.000653 0.001058 0.000055 -0.000063 0.004085 7 C 5.288873 0.397752 0.541991 -0.054378 -0.051577 -0.000162 8 H 0.397752 0.460413 -0.041057 0.002299 -0.002096 0.000154 9 C 0.541991 -0.041057 5.195643 0.399407 0.395994 0.000109 10 H -0.054378 0.002299 0.399407 0.464957 -0.021370 0.000066 11 H -0.051577 -0.002096 0.395994 -0.021370 0.466341 0.000002 12 C -0.000162 0.000154 0.000109 0.000066 0.000002 5.290727 13 H 0.004260 0.000078 0.001673 0.000050 0.000035 0.394987 14 C 0.000198 0.000000 0.000054 0.000004 0.000000 0.544573 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054817 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051778 13 14 15 16 1 C -0.039532 -0.080357 -0.001840 0.002671 2 H -0.000047 0.000663 0.000083 -0.000066 3 H 0.002172 0.001973 0.002396 0.000058 4 C -0.001728 0.000540 0.000012 -0.000070 5 H 0.000339 0.000862 0.000046 -0.000011 6 H 0.000020 -0.000026 -0.000001 0.000001 7 C 0.004260 0.000198 -0.000001 0.000001 8 H 0.000078 0.000000 0.000000 0.000000 9 C 0.001673 0.000054 0.000000 0.000000 10 H 0.000050 0.000004 0.000000 0.000000 11 H 0.000035 0.000000 0.000000 0.000000 12 C 0.394987 0.544573 -0.054817 -0.051778 13 H 0.441880 -0.038969 0.002189 -0.001941 14 C -0.038969 5.195728 0.399797 0.396780 15 H 0.002189 0.399797 0.472541 -0.021971 16 H -0.001941 0.396780 -0.021971 0.467846 Mulliken charges: 1 1 C -0.458725 2 H 0.218333 3 H 0.218667 4 C -0.453885 5 H 0.224276 6 H 0.222953 7 C -0.210154 8 H 0.219555 9 C -0.418577 10 H 0.208443 11 H 0.210171 12 C -0.203814 13 H 0.234533 14 C -0.421821 15 H 0.201567 16 H 0.208479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021726 4 C -0.006656 7 C 0.009401 9 C 0.000036 12 C 0.030720 14 C -0.011775 Electronic spatial extent (au): = 772.0849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2965 Z= -0.0518 Tot= 0.3401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0508 YY= -37.4378 ZZ= -39.2189 XY= -0.8916 XZ= -2.1005 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1483 YY= 1.4647 ZZ= -0.3164 XY= -0.8916 XZ= -2.1005 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7613 YYY= -0.4742 ZZZ= -0.0869 XYY= -0.1318 XXY= -4.9278 XXZ= 1.0536 XZZ= 4.0093 YZZ= 0.8152 YYZ= 0.1334 XYZ= -1.8081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9586 YYYY= -212.8587 ZZZZ= -89.9979 XXXY= -11.2358 XXXZ= -30.2804 YYYX= 2.8045 YYYZ= 1.4248 ZZZX= -2.5788 ZZZY= -2.9715 XXYY= -148.5426 XXZZ= -145.8936 YYZZ= -50.9543 XXYZ= 1.3011 YYXZ= 0.0210 ZZXY= -3.3567 N-N= 2.176623686986D+02 E-N=-9.735414399944D+02 KE= 2.312810639515D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|JCW311|10-Mar-2014 |0||# opt hf/3-21g geom=connectivity||Optimisation - 1,5-hexadiene (ga uche)||0,1|C,0.4612664498,-0.0815134316,-0.6754207721|H,-0.0336842474, -0.5772587717,-1.5067883453|H,1.2074598716,-0.7646557905,-0.2850920677 |C,-0.5932446525,0.2121027385,0.426549679|H,-0.1247619756,0.7711344817 ,1.227952432|H,-0.9357496813,-0.7344539083,0.8360199448|C,-1.778477145 9,0.971623393,-0.1176886529|H,-2.3477845553,0.4564380054,-0.8732996569 |C,-2.1381287232,2.1810717632,0.2578025595|H,-1.594685587,2.7258121886 ,1.0077391481|H,-2.9912232528,2.6755837501,-0.1664421964|C,1.129953778 1,1.1806339563,-1.160460686|H,0.4713829589,1.9288520753,-1.5632758492| C,2.4248435789,1.4094042285,-1.1006595466|H,3.1123208564,0.6870495801, -0.6996692582|H,2.8532065472,2.3290311314,-1.451589852||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6926612|RMSD=2.681e-009|RMSF=9.169e-006|D ipole=-0.0714769,-0.1113211,0.0201247|Quadrupole=0.084326,1.1604983,-1 .2448243,-0.2765996,1.522806,-0.1755189|PG=C01 [X(C6H10)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 15:08:05 2014.