Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6860. 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\fv611\Desktop\Physical\Monday\gauche3.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; -------------------------------- hexadiene Optimisation - gauche3 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.1867 -0.98591 0.1912 C 1.45958 -0.11016 -0.46856 H 2.33288 -0.9164 1.25354 H 2.6649 -1.81077 -0.30165 H 1.33234 -0.21565 -1.53263 C 0.76071 1.07469 0.15017 H 0.91885 1.07945 1.2235 H 1.18872 1.99162 -0.24673 C -0.7607 1.07468 -0.15016 H -1.18872 1.99162 0.24672 H -0.91883 1.07944 -1.2235 C -1.45957 -0.11016 0.46856 C -2.61268 -0.06035 1.10006 H -0.94451 -1.05081 0.37136 H -3.06411 -0.93673 1.52448 H -3.15586 0.85939 1.21748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.0733 estimate D2E/DX2 ! ! R4 R(2,5) 1.0768 estimate D2E/DX2 ! ! R5 R(2,6) 1.5083 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.087 estimate D2E/DX2 ! ! R8 R(6,9) 1.5508 estimate D2E/DX2 ! ! R9 R(9,10) 1.087 estimate D2E/DX2 ! ! R10 R(9,11) 1.0849 estimate D2E/DX2 ! ! R11 R(9,12) 1.5083 estimate D2E/DX2 ! ! R12 R(12,13) 1.3157 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8618 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8388 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.2993 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.7111 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.9769 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.3119 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.9825 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.2942 estimate D2E/DX2 ! ! A9 A(2,6,9) 112.0319 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.4657 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.5478 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3973 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3976 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.5476 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.0319 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.4655 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.2946 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9821 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.977 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.3118 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7104 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8387 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8617 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2994 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.7178 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.319 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.1353 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.828 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -1.8715 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 115.8816 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -123.9597 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 178.1637 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -64.0831 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 56.0756 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -175.1811 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -58.1974 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 64.138 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 62.4828 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.4665 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.198 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -54.501 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.4827 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -175.1819 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 136.6 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -43.0706 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 16.4406 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -163.23 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -101.3124 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 79.017 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.8272 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.323 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.17 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9801 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186705 -0.985908 0.191200 2 6 0 1.459578 -0.110158 -0.468562 3 1 0 2.332875 -0.916400 1.253536 4 1 0 2.664898 -1.810767 -0.301647 5 1 0 1.332339 -0.215645 -1.532633 6 6 0 0.760707 1.074685 0.150166 7 1 0 0.918845 1.079449 1.223499 8 1 0 1.188724 1.991620 -0.246725 9 6 0 -0.760701 1.074684 -0.150163 10 1 0 -1.188724 1.991623 0.246717 11 1 0 -0.918834 1.079439 -1.223497 12 6 0 -1.459571 -0.110161 0.468561 13 6 0 -2.612683 -0.060351 1.100061 14 1 0 -0.944512 -1.050815 0.371362 15 1 0 -3.064112 -0.936729 1.524479 16 1 0 -3.155856 0.859395 1.217478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315651 0.000000 3 H 1.074595 2.092438 0.000000 4 H 1.073294 2.091107 1.824480 0.000000 5 H 2.072401 1.076831 3.042181 2.415668 0.000000 6 C 2.506232 1.508343 2.766506 3.486533 2.196253 7 H 2.634162 2.137903 2.446180 3.705148 3.073192 8 H 3.170712 2.130738 3.466474 4.079247 2.558555 9 C 3.612447 2.536704 3.937639 4.481462 2.820813 10 H 4.501366 3.455808 4.676745 5.441441 3.793926 11 H 3.988909 2.764401 4.548920 4.695342 2.615452 12 C 3.760212 3.065882 3.955863 4.527309 3.436665 13 C 4.971601 4.364215 5.021446 5.734249 4.745355 14 H 3.137068 2.714766 3.396699 3.749441 3.083303 15 H 5.417668 5.011906 5.403822 6.076202 5.403209 16 H 5.744680 5.008493 5.768962 6.581693 5.372404 6 7 8 9 10 6 C 0.000000 7 H 1.084930 0.000000 8 H 1.086964 1.751128 0.000000 9 C 1.550767 2.169757 2.156468 0.000000 10 H 2.156474 2.495598 2.428115 1.086966 0.000000 11 H 2.169754 3.060205 2.495588 1.084931 1.751128 12 C 2.536705 2.764411 3.455804 1.508342 2.130744 13 C 3.683798 3.712960 4.524944 2.506233 2.639404 14 H 2.733944 2.955717 3.766847 2.196251 3.054767 15 H 4.534728 4.474316 5.458846 3.486532 3.704727 16 H 4.065092 4.080644 4.722415 2.766507 2.468588 11 12 13 14 15 11 H 0.000000 12 C 2.137897 0.000000 13 C 3.093084 1.315653 0.000000 14 H 2.661243 1.076830 2.072394 0.000000 15 H 4.027222 2.091107 1.073293 2.415656 0.000000 16 H 3.318290 2.092439 1.074596 3.042180 1.824480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359239 -0.914551 0.146815 2 6 0 1.664428 0.083945 -0.354365 3 1 0 2.275112 -1.202598 1.178661 4 1 0 3.039856 -1.488057 -0.453027 5 1 0 1.772360 0.340099 -1.394701 6 6 0 0.693291 0.937419 0.422535 7 1 0 0.627724 0.585704 1.446776 8 1 0 1.058286 1.960852 0.451772 9 6 0 -0.719584 0.939756 -0.216730 10 1 0 -1.345183 1.635675 0.336277 11 1 0 -0.655365 1.300396 -1.237949 12 6 0 -1.353977 -0.428469 -0.192211 13 6 0 -2.606473 -0.673436 0.127456 14 1 0 -0.701582 -1.243245 -0.456945 15 1 0 -3.005505 -1.669789 0.130758 16 1 0 -3.287242 0.112980 0.397383 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3526538 1.8679076 1.6134570 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 217.2203504459 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= 9.41D-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=4722943. 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) = -231.691913476 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0017 ********************************************************************** 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 -- -11.17390 -11.16903 -11.16827 -11.16730 -11.15928 Alpha occ. eigenvalues -- -11.15337 -1.10035 -1.05030 -0.97834 -0.86464 Alpha occ. eigenvalues -- -0.76744 -0.74837 -0.65122 -0.63364 -0.60573 Alpha occ. eigenvalues -- -0.59989 -0.54921 -0.52209 -0.50437 -0.47688 Alpha occ. eigenvalues -- -0.46408 -0.36842 -0.35390 Alpha virt. eigenvalues -- 0.18153 0.19806 0.29056 0.29893 0.30762 Alpha virt. eigenvalues -- 0.31089 0.33008 0.35658 0.36240 0.37843 Alpha virt. eigenvalues -- 0.38355 0.39266 0.43858 0.50144 0.52865 Alpha virt. eigenvalues -- 0.59345 0.60422 0.86617 0.87864 0.94001 Alpha virt. eigenvalues -- 0.95870 0.97534 1.01430 1.02286 1.03763 Alpha virt. eigenvalues -- 1.07698 1.10464 1.12110 1.12232 1.14781 Alpha virt. eigenvalues -- 1.18369 1.19493 1.29806 1.31653 1.34838 Alpha virt. eigenvalues -- 1.35346 1.38515 1.39510 1.40974 1.43609 Alpha virt. eigenvalues -- 1.44217 1.51051 1.59498 1.65300 1.67436 Alpha virt. eigenvalues -- 1.73144 1.77283 2.02751 2.07760 2.29944 Alpha virt. eigenvalues -- 2.49577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195204 0.542695 0.399612 0.396150 -0.040669 -0.078663 2 C 0.542695 5.291756 -0.054671 -0.051699 0.397678 0.267840 3 H 0.399612 -0.054671 0.465783 -0.021420 0.002294 -0.001730 4 H 0.396150 -0.051699 -0.021420 0.465781 -0.002104 0.002609 5 H -0.040669 0.397678 0.002294 -0.002104 0.459078 -0.040903 6 C -0.078663 0.267840 -0.001730 0.002609 -0.040903 5.450306 7 H 0.001997 -0.050264 0.002287 0.000057 0.002248 0.389423 8 H 0.000552 -0.048695 0.000068 -0.000064 -0.000258 0.387928 9 C 0.000852 -0.090151 0.000010 -0.000073 -0.000119 0.253422 10 H -0.000052 0.003656 0.000000 0.000001 -0.000027 -0.038793 11 H 0.000104 -0.001355 0.000004 0.000001 0.002002 -0.046471 12 C -0.000305 -0.001887 0.000023 0.000000 0.000151 -0.086243 13 C 0.000041 0.000186 0.000001 0.000000 -0.000005 0.001423 14 H 0.001968 0.005312 0.000068 0.000047 0.000158 -0.003769 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000069 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000008 7 8 9 10 11 12 1 C 0.001997 0.000552 0.000852 -0.000052 0.000104 -0.000305 2 C -0.050264 -0.048695 -0.090151 0.003656 -0.001355 -0.001887 3 H 0.002287 0.000068 0.000010 0.000000 0.000004 0.000023 4 H 0.000057 -0.000064 -0.000073 0.000001 0.000001 0.000000 5 H 0.002248 -0.000258 -0.000119 -0.000027 0.002002 0.000151 6 C 0.389423 0.387928 0.253422 -0.038793 -0.046471 -0.086243 7 H 0.491217 -0.022397 -0.040490 -0.001132 0.003026 0.000066 8 H -0.022397 0.501410 -0.045019 -0.001965 -0.000924 0.004027 9 C -0.040490 -0.045019 5.461364 0.393302 0.383707 0.260780 10 H -0.001132 -0.001965 0.393302 0.493394 -0.022951 -0.051347 11 H 0.003026 -0.000924 0.383707 -0.022951 0.509241 -0.048831 12 C 0.000066 0.004027 0.260780 -0.051347 -0.048831 5.295935 13 C 0.000330 -0.000028 -0.078737 0.001485 -0.000661 0.546979 14 H 0.000457 0.000075 -0.040339 0.002195 0.000789 0.394007 15 H -0.000006 0.000000 0.002619 0.000054 -0.000067 -0.051611 16 H 0.000016 0.000000 -0.001624 0.002185 0.000157 -0.055578 13 14 15 16 1 C 0.000041 0.001968 0.000000 0.000000 2 C 0.000186 0.005312 0.000002 -0.000001 3 H 0.000001 0.000068 0.000000 0.000000 4 H 0.000000 0.000047 0.000000 0.000000 5 H -0.000005 0.000158 0.000000 0.000000 6 C 0.001423 -0.003769 -0.000069 -0.000008 7 H 0.000330 0.000457 -0.000006 0.000016 8 H -0.000028 0.000075 0.000000 0.000000 9 C -0.078737 -0.040339 0.002619 -0.001624 10 H 0.001485 0.002195 0.000054 0.002185 11 H -0.000661 0.000789 -0.000067 0.000157 12 C 0.546979 0.394007 -0.051611 -0.055578 13 C 5.194827 -0.038727 0.397109 0.400116 14 H -0.038727 0.440754 -0.001927 0.002200 15 H 0.397109 -0.001927 0.467032 -0.021924 16 H 0.400116 0.002200 -0.021924 0.473325 Mulliken charges: 1 1 C -0.419488 2 C -0.210399 3 H 0.207671 4 H 0.210714 5 H 0.220477 6 C -0.456303 7 H 0.223163 8 H 0.225290 9 C -0.459505 10 H 0.219995 11 H 0.222231 12 C -0.206167 13 C -0.424338 14 H 0.236731 15 H 0.208789 16 H 0.201137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001102 2 C 0.010077 6 C -0.007850 9 C -0.017279 12 C 0.030565 13 C -0.014411 Electronic spatial extent (au): = 786.5666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1719 Y= 0.3242 Z= -0.0488 Tot= 0.3701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8103 YY= -37.6236 ZZ= -39.2598 XY= -1.3375 XZ= -1.2958 YZ= -0.2380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9124 YY= 1.2743 ZZ= -0.3619 XY= -1.3375 XZ= -1.2958 YZ= -0.2380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.0570 YYY= -0.2153 ZZZ= -0.2526 XYY= -0.6189 XXY= -5.2875 XXZ= 1.2639 XZZ= 5.6892 YZZ= 1.1175 YYZ= 0.2120 XYZ= -1.0501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.3840 YYYY= -207.7789 ZZZZ= -83.2979 XXXY= -16.4264 XXXZ= -20.0526 YYYX= 3.6084 YYYZ= 1.2821 ZZZX= -0.7736 ZZZY= -3.1011 XXYY= -153.0560 XXZZ= -150.9808 YYZZ= -50.1026 XXYZ= 0.7628 YYXZ= -0.7452 ZZXY= -4.8830 N-N= 2.172203504459D+02 E-N=-9.726538122666D+02 KE= 2.312893442546D+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 0.000108247 -0.001383790 0.000602688 2 6 0.000308701 0.001090259 -0.000979403 3 1 0.000043347 0.000170720 -0.000057811 4 1 0.000187086 0.000006678 -0.000097323 5 1 0.000355673 0.000087915 -0.000444275 6 6 0.000174224 -0.000029493 0.000096898 7 1 -0.000780900 -0.000157653 -0.000464891 8 1 0.000057260 -0.000283083 -0.000533104 9 6 -0.001061371 0.004026589 0.005316714 10 1 -0.000575905 -0.000951665 -0.002141077 11 1 0.001423119 -0.000901125 -0.001645799 12 6 0.001151953 -0.003547715 0.000090891 13 6 -0.000235529 0.001073605 0.000258456 14 1 -0.000949366 0.000726619 -0.000352341 15 1 -0.000065041 -0.000163172 -0.000314938 16 1 -0.000141497 0.000235313 0.000665315 ------------------------------------------------------------------- Cartesian Forces: Max 0.005316714 RMS 0.001295628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569491 RMS 0.000653434 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01724 0.01725 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04125 Eigenvalues --- 0.04125 0.05420 0.05420 0.09223 0.09223 Eigenvalues --- 0.12758 0.12758 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27586 0.31518 0.31518 Eigenvalues --- 0.35166 0.35166 0.35405 0.35405 0.36380 Eigenvalues --- 0.36380 0.36655 0.36655 0.36817 0.36817 Eigenvalues --- 0.63027 0.63027 RFO step: Lambda=-7.01092190D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06086876 RMS(Int)= 0.00148754 Iteration 2 RMS(Cart)= 0.00213768 RMS(Int)= 0.00002977 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00002975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48622 0.00121 0.00000 0.00193 0.00193 2.48815 R2 2.03069 -0.00004 0.00000 -0.00011 -0.00011 2.03058 R3 2.02823 0.00012 0.00000 0.00033 0.00033 2.02856 R4 2.03492 0.00039 0.00000 0.00107 0.00107 2.03598 R5 2.85035 0.00089 0.00000 0.00281 0.00281 2.85316 R6 2.05022 -0.00057 0.00000 -0.00162 -0.00162 2.04860 R7 2.05406 -0.00002 0.00000 -0.00006 -0.00006 2.05400 R8 2.93053 0.00008 0.00000 0.00029 0.00029 2.93082 R9 2.05407 -0.00136 0.00000 -0.00385 -0.00385 2.05021 R10 2.05022 0.00142 0.00000 0.00399 0.00399 2.05422 R11 2.85035 0.00157 0.00000 0.00497 0.00497 2.85532 R12 2.48622 0.00072 0.00000 0.00115 0.00115 2.48737 R13 2.03491 -0.00106 0.00000 -0.00290 -0.00290 2.03201 R14 2.02823 0.00004 0.00000 0.00010 0.00010 2.02833 R15 2.03069 0.00035 0.00000 0.00094 0.00094 2.03163 A1 2.12689 -0.00014 0.00000 -0.00089 -0.00090 2.12599 A2 2.12649 0.00005 0.00000 0.00034 0.00033 2.12682 A3 2.02981 0.00009 0.00000 0.00056 0.00055 2.03036 A4 2.08935 -0.00024 0.00000 -0.00132 -0.00132 2.08803 A5 2.18126 0.00024 0.00000 0.00108 0.00108 2.18234 A6 2.01257 0.00001 0.00000 0.00025 0.00025 2.01282 A7 1.91956 0.00041 0.00000 0.00614 0.00615 1.92571 A8 1.90754 -0.00098 0.00000 -0.00842 -0.00841 1.89913 A9 1.95533 0.00108 0.00000 0.00432 0.00432 1.95964 A10 1.87563 0.00046 0.00000 0.00423 0.00423 1.87986 A11 1.91197 -0.00109 0.00000 -0.00621 -0.00622 1.90575 A12 1.89189 0.00009 0.00000 -0.00015 -0.00015 1.89174 A13 1.89190 0.00097 0.00000 0.01456 0.01450 1.90639 A14 1.91197 -0.00156 0.00000 -0.01793 -0.01792 1.89405 A15 1.95533 0.00073 0.00000 0.00388 0.00378 1.95910 A16 1.87563 0.00001 0.00000 -0.00213 -0.00205 1.87358 A17 1.90755 -0.00036 0.00000 0.00625 0.00611 1.91366 A18 1.91955 0.00019 0.00000 -0.00451 -0.00456 1.91499 A19 2.18126 -0.00125 0.00000 -0.00567 -0.00568 2.17558 A20 2.01257 0.00083 0.00000 0.00410 0.00409 2.01666 A21 2.08934 0.00043 0.00000 0.00161 0.00160 2.09094 A22 2.12649 -0.00040 0.00000 -0.00252 -0.00252 2.12397 A23 2.12689 0.00053 0.00000 0.00327 0.00327 2.13016 A24 2.02981 -0.00012 0.00000 -0.00074 -0.00075 2.02906 D1 -3.13667 -0.00013 0.00000 -0.00418 -0.00418 -3.14085 D2 0.00557 -0.00011 0.00000 -0.00318 -0.00318 0.00238 D3 0.00236 0.00014 0.00000 0.00399 0.00399 0.00635 D4 -3.13859 0.00016 0.00000 0.00499 0.00499 -3.13361 D5 -0.03266 0.00004 0.00000 0.03164 0.03165 -0.00101 D6 2.02252 0.00026 0.00000 0.03537 0.03536 2.05788 D7 -2.16350 0.00040 0.00000 0.03229 0.03228 -2.13123 D8 3.10954 0.00006 0.00000 0.03260 0.03261 -3.14103 D9 -1.11846 0.00028 0.00000 0.03633 0.03632 -1.08214 D10 0.97870 0.00042 0.00000 0.03325 0.03324 1.01194 D11 -3.05749 0.00091 0.00000 0.09969 0.09974 -2.95774 D12 -1.01574 0.00061 0.00000 0.09547 0.09543 -0.92030 D13 1.11942 0.00025 0.00000 0.07974 0.07972 1.19914 D14 1.09053 0.00042 0.00000 0.09333 0.09339 1.18392 D15 3.13228 0.00012 0.00000 0.08911 0.08907 -3.06183 D16 -1.01575 -0.00024 0.00000 0.07338 0.07336 -0.94238 D17 -0.95122 0.00042 0.00000 0.09179 0.09185 -0.85937 D18 1.09053 0.00011 0.00000 0.08757 0.08754 1.17807 D19 -3.05750 -0.00024 0.00000 0.07184 0.07183 -2.98568 D20 2.38412 0.00046 0.00000 -0.05500 -0.05498 2.32914 D21 -0.75172 0.00033 0.00000 -0.06192 -0.06191 -0.81363 D22 0.28694 -0.00099 0.00000 -0.07994 -0.07995 0.20699 D23 -2.84890 -0.00112 0.00000 -0.08686 -0.08688 -2.93578 D24 -1.76824 -0.00090 0.00000 -0.07841 -0.07841 -1.84664 D25 1.37911 -0.00102 0.00000 -0.08534 -0.08534 1.29377 D26 -3.13858 -0.00035 0.00000 -0.01229 -0.01229 3.13232 D27 0.00564 -0.00054 0.00000 -0.01798 -0.01798 -0.01234 D28 -0.00297 -0.00022 0.00000 -0.00507 -0.00508 -0.00804 D29 3.14125 -0.00041 0.00000 -0.01076 -0.01077 3.13048 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.177031 0.001800 NO RMS Displacement 0.061140 0.001200 NO Predicted change in Energy=-3.899399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198938 -0.984489 0.170993 2 6 0 1.493068 -0.081905 -0.477627 3 1 0 2.294341 -0.967091 1.241145 4 1 0 2.714770 -1.774996 -0.340236 5 1 0 1.420457 -0.133134 -1.551350 6 6 0 0.748831 1.063203 0.166131 7 1 0 0.876523 1.037868 1.242360 8 1 0 1.166668 1.999597 -0.194422 9 6 0 -0.765476 1.042253 -0.168230 10 1 0 -1.216022 1.974237 0.156545 11 1 0 -0.879984 0.985758 -1.247749 12 6 0 -1.478815 -0.120409 0.481694 13 6 0 -2.619711 -0.029625 1.131810 14 1 0 -0.992647 -1.074749 0.386114 15 1 0 -3.089708 -0.889935 1.568887 16 1 0 -3.131557 0.907379 1.257766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316670 0.000000 3 H 1.074537 2.092790 0.000000 4 H 1.073470 2.092365 1.824893 0.000000 5 H 2.072994 1.077395 3.042563 2.416145 0.000000 6 C 2.509159 1.509829 2.768818 3.489512 2.198192 7 H 2.643206 2.142982 2.455620 3.714292 3.077649 8 H 3.178661 2.125886 3.483352 4.082332 2.540512 9 C 3.607008 2.541747 3.922536 4.480914 2.841278 10 H 4.518432 3.459633 4.706423 5.454784 3.782716 11 H 3.921029 2.713737 4.481580 4.622510 2.576067 12 C 3.790651 3.123118 3.940856 4.582508 3.541075 13 C 5.005429 4.416783 5.003870 5.802580 4.851085 14 H 3.200100 2.812573 3.398082 3.842248 3.234730 15 H 5.471090 5.083598 5.394567 6.174144 5.536264 16 H 5.759724 5.037601 5.740582 6.627842 5.449278 6 7 8 9 10 6 C 0.000000 7 H 1.084074 0.000000 8 H 1.086932 1.753126 0.000000 9 C 1.550923 2.164705 2.156473 0.000000 10 H 2.165808 2.536637 2.408533 1.084927 0.000000 11 H 2.158262 3.047733 2.515184 1.087044 1.749873 12 C 2.542228 2.732734 3.456897 1.510972 2.135959 13 C 3.670679 3.657242 4.495920 2.505437 2.633808 14 H 2.766221 2.947898 3.801482 2.200137 3.065765 15 H 4.529554 4.421994 5.438326 3.486113 3.702552 16 H 4.034025 4.010233 4.666533 2.765862 2.453599 11 12 13 14 15 11 H 0.000000 12 C 2.138499 0.000000 13 C 3.117685 1.316259 0.000000 14 H 2.632089 1.075295 2.072604 0.000000 15 H 4.041602 2.090248 1.073344 2.414699 0.000000 16 H 3.369471 2.095278 1.075094 3.043607 1.824523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370304 -0.917826 0.132149 2 6 0 1.698059 0.115142 -0.331190 3 1 0 2.233100 -1.279387 1.134686 4 1 0 3.089014 -1.441872 -0.468825 5 1 0 1.862831 0.447761 -1.342622 6 6 0 0.680373 0.909097 0.452095 7 1 0 0.579128 0.507386 1.453890 8 1 0 1.028902 1.934802 0.540852 9 6 0 -0.710111 0.922540 -0.234735 10 1 0 -1.346081 1.648945 0.260183 11 1 0 -0.583882 1.249926 -1.263593 12 6 0 -1.373880 -0.434589 -0.209321 13 6 0 -2.627856 -0.648182 0.129000 14 1 0 -0.748930 -1.261866 -0.494470 15 1 0 -3.053782 -1.633377 0.122302 16 1 0 -3.281636 0.150589 0.429604 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4818961 1.8381579 1.5993137 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 216.8154369402 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= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008210 0.002796 0.001280 Ang= -1.00 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=4722899. 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) = -231.692310870 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000181404 -0.000057938 0.000056250 2 6 -0.000621678 -0.000315488 0.000357957 3 1 -0.000047698 0.000023113 -0.000002817 4 1 -0.000126663 -0.000003771 -0.000028376 5 1 0.000143345 0.000257186 0.000084107 6 6 0.000270763 0.000474101 0.000684525 7 1 0.000545417 -0.000076688 -0.000112952 8 1 -0.000146161 0.000068058 -0.000040231 9 6 -0.000243518 0.000187295 0.000572422 10 1 -0.000232095 -0.000361398 -0.000364703 11 1 -0.000147832 -0.000534060 -0.000295048 12 6 0.000407385 0.000207717 -0.000786854 13 6 0.000424012 0.000468089 0.000731660 14 1 -0.000038615 -0.000119326 -0.000769120 15 1 -0.000025255 -0.000031619 0.000151624 16 1 0.000019997 -0.000185271 -0.000238444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786854 RMS 0.000338410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001553509 RMS 0.000393237 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-04 DEPred=-3.90D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0011D+00 Trust test= 1.02D+00 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00307 0.00385 0.00656 0.01723 0.01737 Eigenvalues --- 0.03204 0.03205 0.03205 0.03284 0.03943 Eigenvalues --- 0.04228 0.05416 0.05482 0.09246 0.09333 Eigenvalues --- 0.12776 0.13370 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16128 0.21819 0.21970 Eigenvalues --- 0.22000 0.24206 0.27585 0.31517 0.32721 Eigenvalues --- 0.35035 0.35166 0.35336 0.35411 0.36379 Eigenvalues --- 0.36496 0.36655 0.36738 0.36816 0.36839 Eigenvalues --- 0.63025 0.63132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.10003593D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15724 -0.15724 Iteration 1 RMS(Cart)= 0.06876121 RMS(Int)= 0.00188709 Iteration 2 RMS(Cart)= 0.00279965 RMS(Int)= 0.00001929 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00001912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48815 -0.00015 0.00030 0.00052 0.00082 2.48897 R2 2.03058 -0.00001 -0.00002 -0.00007 -0.00008 2.03050 R3 2.02856 -0.00004 0.00005 0.00000 0.00005 2.02861 R4 2.03598 -0.00011 0.00017 0.00011 0.00027 2.03625 R5 2.85316 -0.00054 0.00044 -0.00080 -0.00036 2.85280 R6 2.04860 -0.00005 -0.00025 -0.00082 -0.00108 2.04752 R7 2.05400 0.00002 -0.00001 0.00003 0.00002 2.05402 R8 2.93082 0.00006 0.00005 0.00037 0.00042 2.93124 R9 2.05021 -0.00032 -0.00061 -0.00267 -0.00327 2.04694 R10 2.05422 0.00034 0.00063 0.00276 0.00339 2.05760 R11 2.85532 -0.00103 0.00078 -0.00170 -0.00092 2.85441 R12 2.48737 -0.00003 0.00018 0.00043 0.00061 2.48798 R13 2.03201 0.00016 -0.00046 -0.00071 -0.00116 2.03085 R14 2.02833 0.00010 0.00002 0.00035 0.00036 2.02869 R15 2.03163 -0.00020 0.00015 -0.00024 -0.00009 2.03154 A1 2.12599 -0.00002 -0.00014 -0.00050 -0.00064 2.12535 A2 2.12682 -0.00006 0.00005 -0.00027 -0.00022 2.12660 A3 2.03036 0.00008 0.00009 0.00078 0.00086 2.03122 A4 2.08803 0.00014 -0.00021 0.00046 0.00025 2.08828 A5 2.18234 -0.00003 0.00017 0.00030 0.00047 2.18281 A6 2.01282 -0.00012 0.00004 -0.00076 -0.00072 2.01209 A7 1.92571 -0.00002 0.00097 -0.00261 -0.00165 1.92405 A8 1.89913 0.00072 -0.00132 0.00278 0.00147 1.90060 A9 1.95964 -0.00155 0.00068 -0.00708 -0.00641 1.95324 A10 1.87986 -0.00025 0.00067 0.00275 0.00341 1.88328 A11 1.90575 0.00079 -0.00098 0.00091 -0.00009 1.90566 A12 1.89174 0.00037 -0.00002 0.00377 0.00375 1.89549 A13 1.90639 0.00036 0.00228 0.00972 0.01199 1.91838 A14 1.89405 0.00076 -0.00282 -0.00268 -0.00557 1.88848 A15 1.95910 -0.00121 0.00059 -0.00561 -0.00509 1.95402 A16 1.87358 -0.00016 -0.00032 0.00093 0.00066 1.87424 A17 1.91366 0.00048 0.00096 0.00565 0.00658 1.92024 A18 1.91499 -0.00018 -0.00072 -0.00776 -0.00854 1.90644 A19 2.17558 -0.00012 -0.00089 -0.00298 -0.00388 2.17170 A20 2.01666 -0.00027 0.00064 -0.00034 0.00030 2.01697 A21 2.09094 0.00038 0.00025 0.00333 0.00357 2.09451 A22 2.12397 0.00010 -0.00040 -0.00031 -0.00070 2.12326 A23 2.13016 -0.00010 0.00051 0.00062 0.00113 2.13129 A24 2.02906 0.00000 -0.00012 -0.00031 -0.00043 2.02863 D1 -3.14085 0.00006 -0.00066 0.00134 0.00069 -3.14016 D2 0.00238 -0.00001 -0.00050 -0.00282 -0.00332 -0.00094 D3 0.00635 -0.00005 0.00063 0.00074 0.00137 0.00772 D4 -3.13361 -0.00012 0.00078 -0.00342 -0.00264 -3.13625 D5 -0.00101 0.00016 0.00498 0.04613 0.05112 0.05010 D6 2.05788 0.00028 0.00556 0.04962 0.05518 2.11306 D7 -2.13123 0.00024 0.00508 0.05174 0.05681 -2.07442 D8 -3.14103 0.00009 0.00513 0.04213 0.04726 -3.09377 D9 -1.08214 0.00021 0.00571 0.04562 0.05133 -1.03081 D10 1.01194 0.00017 0.00523 0.04773 0.05295 1.06490 D11 -2.95774 -0.00047 0.01568 -0.02486 -0.00915 -2.96690 D12 -0.92030 -0.00004 0.01501 -0.01989 -0.00490 -0.92521 D13 1.19914 -0.00052 0.01254 -0.03508 -0.02253 1.17661 D14 1.18392 0.00005 0.01468 -0.01739 -0.00269 1.18123 D15 -3.06183 0.00047 0.01401 -0.01242 0.00156 -3.06026 D16 -0.94238 0.00000 0.01154 -0.02761 -0.01607 -0.95845 D17 -0.85937 -0.00029 0.01444 -0.02328 -0.00883 -0.86820 D18 1.17807 0.00014 0.01376 -0.01832 -0.00458 1.17349 D19 -2.98568 -0.00034 0.01129 -0.03351 -0.02221 -3.00789 D20 2.32914 -0.00049 -0.00865 -0.09650 -0.10516 2.22398 D21 -0.81363 -0.00038 -0.00973 -0.09234 -0.10210 -0.91573 D22 0.20699 -0.00047 -0.01257 -0.10905 -0.12163 0.08536 D23 -2.93578 -0.00036 -0.01366 -0.10489 -0.11857 -3.05435 D24 -1.84664 -0.00044 -0.01233 -0.10894 -0.12124 -1.96788 D25 1.29377 -0.00034 -0.01342 -0.10479 -0.11818 1.17559 D26 3.13232 0.00015 -0.00193 0.00205 0.00012 3.13244 D27 -0.01234 0.00025 -0.00283 0.00315 0.00032 -0.01202 D28 -0.00804 0.00004 -0.00080 -0.00227 -0.00307 -0.01111 D29 3.13048 0.00014 -0.00169 -0.00117 -0.00286 3.12762 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.248295 0.001800 NO RMS Displacement 0.069343 0.001200 NO Predicted change in Energy=-1.991311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.145314 -0.993348 0.203858 2 6 0 1.493447 -0.065407 -0.466041 3 1 0 2.186326 -0.992476 1.277567 4 1 0 2.668989 -1.787990 -0.292835 5 1 0 1.473539 -0.100139 -1.542836 6 6 0 0.739929 1.085365 0.156004 7 1 0 0.853225 1.068884 1.233441 8 1 0 1.158904 2.019223 -0.209795 9 6 0 -0.769707 1.047855 -0.198462 10 1 0 -1.244414 1.971003 0.110993 11 1 0 -0.863279 0.980930 -1.281204 12 6 0 -1.469514 -0.131246 0.435224 13 6 0 -2.558945 -0.043735 1.169299 14 1 0 -1.018636 -1.089926 0.254722 15 1 0 -3.024783 -0.913633 1.592091 16 1 0 -3.030718 0.898601 1.381805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317106 0.000000 3 H 1.074493 2.092775 0.000000 4 H 1.073497 2.092651 1.825368 0.000000 5 H 2.073655 1.077540 3.042862 2.416702 0.000000 6 C 2.509670 1.509638 2.769006 3.489828 2.197649 7 H 2.642411 2.141200 2.455262 3.713252 3.075568 8 H 3.196826 2.126797 3.512574 4.096599 2.523428 9 C 3.581301 2.536300 3.883265 4.458201 2.856114 10 H 4.504027 3.460610 4.681141 5.441308 3.796321 11 H 3.892919 2.704344 4.443168 4.595728 2.588027 12 C 3.723403 3.097701 3.849210 4.516866 3.546160 13 C 4.895292 4.369975 4.840395 5.701890 4.860019 14 H 3.165832 2.807080 3.365634 3.792848 3.228287 15 H 5.353826 5.036844 5.221187 6.061064 5.542964 16 H 5.635453 4.981156 5.550187 6.519881 5.462540 6 7 8 9 10 6 C 0.000000 7 H 1.083503 0.000000 8 H 1.086941 1.754855 0.000000 9 C 1.551146 2.164416 2.159450 0.000000 10 H 2.173476 2.544366 2.425112 1.083195 0.000000 11 H 2.155632 3.045909 2.513005 1.088837 1.750349 12 C 2.537666 2.733601 3.456754 1.510486 2.138983 13 C 3.631006 3.589559 4.469910 2.502741 2.628150 14 H 2.798962 3.020300 3.824169 2.199420 3.072608 15 H 4.497933 4.370120 5.417719 3.484091 3.699256 16 H 3.969288 3.890503 4.619731 2.762552 2.440469 11 12 13 14 15 11 H 0.000000 12 C 2.133210 0.000000 13 C 3.151220 1.316580 0.000000 14 H 2.582954 1.074680 2.074491 0.000000 15 H 4.064148 2.090295 1.073537 2.417490 0.000000 16 H 3.434558 2.096177 1.075047 3.045164 1.824403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309020 -0.951881 0.135846 2 6 0 1.694481 0.124904 -0.308724 3 1 0 2.117091 -1.348946 1.115662 4 1 0 3.032613 -1.477038 -0.458308 5 1 0 1.912176 0.492797 -1.297842 6 6 0 0.672251 0.921883 0.465147 7 1 0 0.551796 0.510969 1.460445 8 1 0 1.026376 1.944514 0.566444 9 6 0 -0.705291 0.943544 -0.247567 10 1 0 -1.359038 1.659980 0.234768 11 1 0 -0.553045 1.280130 -1.271822 12 6 0 -1.354544 -0.420197 -0.263322 13 6 0 -2.577940 -0.667085 0.155884 14 1 0 -0.746692 -1.218784 -0.647656 15 1 0 -2.998529 -1.654020 0.116583 16 1 0 -3.210617 0.103389 0.558145 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1872242 1.8962382 1.6351749 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 217.3647880454 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\fv611\Desktop\Physical\Monday\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005889 0.001685 0.001347 Ang= -0.72 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=4722944. 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) = -231.692555746 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 -0.000307140 0.000643000 -0.000336514 2 6 0.000213344 -0.000571463 0.000199416 3 1 0.000044519 0.000019310 -0.000004537 4 1 -0.000211263 -0.000062924 0.000013164 5 1 0.000127256 0.000116707 0.000187104 6 6 0.000310346 0.000349664 0.000915643 7 1 0.000437376 0.000173896 0.000209860 8 1 -0.000286345 0.000021786 0.000166978 9 6 0.000261738 -0.002696404 -0.002723865 10 1 0.000015628 0.000420484 0.000774876 11 1 -0.000303193 0.000307175 0.000674452 12 6 -0.000823568 0.002072149 0.000007083 13 6 0.000542227 -0.000489374 0.000581658 14 1 -0.000083872 -0.000214208 -0.000446445 15 1 0.000048823 0.000078580 0.000306962 16 1 0.000014125 -0.000168378 -0.000525835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723865 RMS 0.000725473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890307 RMS 0.000340184 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-04 DEPred=-1.99D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 8.4853D-01 9.3683D-01 Trust test= 1.23D+00 RLast= 3.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00186 0.00359 0.00658 0.01725 0.01743 Eigenvalues --- 0.03203 0.03205 0.03206 0.03314 0.04253 Eigenvalues --- 0.05256 0.05470 0.05623 0.09196 0.09307 Eigenvalues --- 0.12744 0.13665 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16228 0.21957 0.22000 Eigenvalues --- 0.22478 0.24051 0.27726 0.31534 0.32657 Eigenvalues --- 0.35163 0.35249 0.35408 0.35983 0.36381 Eigenvalues --- 0.36554 0.36655 0.36805 0.36816 0.37089 Eigenvalues --- 0.63025 0.63662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.38330506D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26313 -0.20237 -0.06076 Iteration 1 RMS(Cart)= 0.04955443 RMS(Int)= 0.00101818 Iteration 2 RMS(Cart)= 0.00148711 RMS(Int)= 0.00001254 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48897 -0.00082 0.00033 -0.00109 -0.00076 2.48821 R2 2.03050 0.00000 -0.00003 -0.00004 -0.00006 2.03043 R3 2.02861 -0.00006 0.00003 -0.00013 -0.00009 2.02852 R4 2.03625 -0.00019 0.00014 -0.00039 -0.00025 2.03601 R5 2.85280 -0.00020 0.00008 -0.00017 -0.00009 2.85271 R6 2.04752 0.00025 -0.00038 0.00045 0.00007 2.04759 R7 2.05402 -0.00015 0.00000 -0.00051 -0.00051 2.05351 R8 2.93124 0.00064 0.00013 0.00282 0.00295 2.93419 R9 2.04694 0.00057 -0.00109 0.00096 -0.00013 2.04681 R10 2.05760 -0.00066 0.00113 -0.00122 -0.00008 2.05752 R11 2.85441 -0.00089 0.00006 -0.00230 -0.00224 2.85217 R12 2.48798 -0.00034 0.00023 -0.00036 -0.00013 2.48785 R13 2.03085 0.00023 -0.00048 0.00008 -0.00040 2.03045 R14 2.02869 0.00004 0.00010 0.00015 0.00025 2.02894 R15 2.03154 -0.00026 0.00003 -0.00063 -0.00060 2.03095 A1 2.12535 0.00003 -0.00022 0.00000 -0.00023 2.12512 A2 2.12660 -0.00004 -0.00004 -0.00022 -0.00026 2.12634 A3 2.03122 0.00001 0.00026 0.00023 0.00049 2.03172 A4 2.08828 0.00008 -0.00001 0.00019 0.00018 2.08846 A5 2.18281 -0.00011 0.00019 -0.00035 -0.00016 2.18264 A6 2.01209 0.00003 -0.00018 0.00015 -0.00002 2.01207 A7 1.92405 -0.00009 -0.00006 0.00090 0.00083 1.92488 A8 1.90060 0.00032 -0.00013 0.00034 0.00021 1.90081 A9 1.95324 -0.00032 -0.00142 -0.00065 -0.00208 1.95116 A10 1.88328 -0.00017 0.00116 -0.00128 -0.00012 1.88315 A11 1.90566 0.00044 -0.00040 0.00291 0.00250 1.90816 A12 1.89549 -0.00017 0.00098 -0.00230 -0.00133 1.89416 A13 1.91838 -0.00070 0.00403 -0.00877 -0.00475 1.91363 A14 1.88848 0.00062 -0.00255 0.00810 0.00552 1.89399 A15 1.95402 0.00013 -0.00111 0.00086 -0.00031 1.95371 A16 1.87424 0.00008 0.00005 0.00116 0.00125 1.87549 A17 1.92024 -0.00015 0.00210 -0.00708 -0.00501 1.91523 A18 1.90644 0.00003 -0.00253 0.00614 0.00357 1.91002 A19 2.17170 0.00062 -0.00137 0.00195 0.00057 2.17227 A20 2.01697 -0.00040 0.00033 -0.00145 -0.00114 2.01583 A21 2.09451 -0.00022 0.00104 -0.00051 0.00051 2.09503 A22 2.12326 0.00033 -0.00034 0.00185 0.00151 2.12478 A23 2.13129 -0.00038 0.00050 -0.00204 -0.00155 2.12974 A24 2.02863 0.00005 -0.00016 0.00019 0.00003 2.02866 D1 -3.14016 -0.00003 -0.00007 -0.00140 -0.00147 3.14155 D2 -0.00094 -0.00006 -0.00107 -0.00331 -0.00438 -0.00532 D3 0.00772 -0.00017 0.00060 -0.00476 -0.00415 0.00356 D4 -3.13625 -0.00020 -0.00039 -0.00667 -0.00706 3.13988 D5 0.05010 0.00018 0.01537 0.02044 0.03581 0.08591 D6 2.11306 0.00011 0.01667 0.01961 0.03628 2.14934 D7 -2.07442 -0.00010 0.01691 0.01655 0.03346 -2.04096 D8 -3.09377 0.00015 0.01442 0.01860 0.03302 -3.06075 D9 -1.03081 0.00008 0.01571 0.01777 0.03348 -0.99733 D10 1.06490 -0.00013 0.01595 0.01471 0.03067 1.09556 D11 -2.96690 -0.00026 0.00365 0.01224 0.01591 -2.95099 D12 -0.92521 -0.00019 0.00451 0.01343 0.01792 -0.90729 D13 1.17661 0.00033 -0.00109 0.02694 0.02585 1.20246 D14 1.18123 -0.00024 0.00497 0.00952 0.01450 1.19573 D15 -3.06026 -0.00017 0.00582 0.01071 0.01651 -3.04375 D16 -0.95845 0.00035 0.00023 0.02421 0.02444 -0.93401 D17 -0.86820 -0.00018 0.00326 0.01073 0.01400 -0.85420 D18 1.17349 -0.00011 0.00411 0.01192 0.01602 1.18950 D19 -3.00789 0.00041 -0.00148 0.02543 0.02395 -2.98394 D20 2.22398 -0.00087 -0.03101 -0.06985 -0.10086 2.12312 D21 -0.91573 -0.00070 -0.03063 -0.06011 -0.09074 -1.00647 D22 0.08536 0.00004 -0.03686 -0.05418 -0.09105 -0.00569 D23 -3.05435 0.00020 -0.03648 -0.04445 -0.08094 -3.13529 D24 -1.96788 0.00001 -0.03667 -0.05510 -0.09175 -2.05963 D25 1.17559 0.00018 -0.03628 -0.04536 -0.08163 1.09396 D26 3.13244 0.00033 -0.00071 0.01225 0.01154 -3.13920 D27 -0.01202 0.00046 -0.00101 0.01584 0.01483 0.00282 D28 -0.01111 0.00016 -0.00112 0.00211 0.00099 -0.01012 D29 3.12762 0.00029 -0.00141 0.00569 0.00428 3.13190 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.144739 0.001800 NO RMS Displacement 0.049511 0.001200 NO Predicted change in Energy=-8.555834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125862 -0.994394 0.215320 2 6 0 1.507247 -0.047876 -0.459311 3 1 0 2.120193 -1.019250 1.289477 4 1 0 2.665503 -1.780594 -0.277598 5 1 0 1.534908 -0.055766 -1.536334 6 6 0 0.727334 1.088078 0.157298 7 1 0 0.819675 1.064872 1.236644 8 1 0 1.140691 2.030020 -0.193046 9 6 0 -0.774977 1.033618 -0.231286 10 1 0 -1.260869 1.955784 0.063127 11 1 0 -0.849327 0.956722 -1.314813 12 6 0 -1.479862 -0.139523 0.405005 13 6 0 -2.523207 -0.039004 1.201578 14 1 0 -1.067501 -1.105427 0.178130 15 1 0 -2.990086 -0.904372 1.632775 16 1 0 -2.955906 0.911073 1.456866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316704 0.000000 3 H 1.074459 2.092254 0.000000 4 H 1.073447 2.092101 1.825577 0.000000 5 H 2.073293 1.077408 3.042379 2.416132 0.000000 6 C 2.509171 1.509589 2.768161 3.489256 2.197486 7 H 2.643823 2.141780 2.457173 3.714388 3.075190 8 H 3.206931 2.126713 3.529213 4.105238 2.512037 9 C 3.567515 2.535778 3.861217 4.445091 2.868010 10 H 4.494070 3.456886 4.667584 5.430747 3.797496 11 H 3.872972 2.700841 4.416428 4.574138 2.599765 12 C 3.710530 3.110990 3.810066 4.510333 3.586733 13 C 4.847609 4.359264 4.746553 5.669550 4.895380 14 H 3.195509 2.855533 3.376967 3.820845 3.288420 15 H 5.309445 5.033528 5.123084 6.033487 5.589182 16 H 5.567460 4.950863 5.433318 6.469441 5.482831 6 7 8 9 10 6 C 0.000000 7 H 1.083538 0.000000 8 H 1.086673 1.754587 0.000000 9 C 1.552709 2.167651 2.159644 0.000000 10 H 2.171344 2.549418 2.416325 1.083125 0.000000 11 H 2.161071 3.050770 2.523985 1.088794 1.751060 12 C 2.537731 2.725814 3.454255 1.509301 2.134281 13 C 3.595393 3.520601 4.432830 2.501984 2.620830 14 H 2.834313 3.064650 3.852909 2.197431 3.069467 15 H 4.468345 4.306869 5.385870 3.483853 3.692490 16 H 3.909792 3.785125 4.555915 2.760675 2.430449 11 12 13 14 15 11 H 0.000000 12 C 2.134737 0.000000 13 C 3.182070 1.316511 0.000000 14 H 2.555178 1.074469 2.074556 0.000000 15 H 4.090818 2.091217 1.073671 2.419245 0.000000 16 H 3.481661 2.094963 1.074731 3.044259 1.824268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284671 -0.967092 0.129290 2 6 0 1.704623 0.140088 -0.284723 3 1 0 2.047432 -1.408583 1.079692 4 1 0 3.022010 -1.475388 -0.462535 5 1 0 1.968238 0.553507 -1.244097 6 6 0 0.660000 0.911734 0.484813 7 1 0 0.516075 0.473924 1.465457 8 1 0 1.006462 1.932466 0.622395 9 6 0 -0.698659 0.948822 -0.265903 10 1 0 -1.359314 1.661826 0.211927 11 1 0 -0.522672 1.296929 -1.282427 12 6 0 -1.357545 -0.408448 -0.306837 13 6 0 -2.553642 -0.670787 0.176621 14 1 0 -0.776692 -1.191138 -0.759043 15 1 0 -2.980040 -1.654846 0.125818 16 1 0 -3.158187 0.085407 0.643252 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0831736 1.9150139 1.6507775 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 217.5223480264 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= 9.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007445 0.001559 0.000892 Ang= -0.88 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=4722928. 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) = -231.692638289 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000196269 0.000263690 -0.000138775 2 6 0.000024851 -0.000329299 0.000221353 3 1 0.000054723 -0.000031457 0.000011326 4 1 -0.000023869 -0.000029154 0.000044170 5 1 -0.000050924 0.000005849 0.000133344 6 6 0.000351373 -0.000105501 -0.000144006 7 1 -0.000100113 0.000092224 0.000054124 8 1 -0.000181219 0.000136512 0.000098200 9 6 -0.000265612 -0.001353265 -0.001657340 10 1 -0.000024790 0.000753443 0.000518593 11 1 0.000071535 0.000364091 0.000945099 12 6 0.000003616 0.001103073 0.000088185 13 6 0.000251990 -0.000534860 0.000070520 14 1 0.000004285 -0.000500899 -0.000102726 15 1 0.000145039 0.000109485 0.000115519 16 1 -0.000064614 0.000056068 -0.000257585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657340 RMS 0.000433699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971127 RMS 0.000239993 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -8.25D-05 DEPred=-8.56D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.4270D+00 7.2954D-01 Trust test= 9.65D-01 RLast= 2.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00197 0.00365 0.00658 0.01725 0.01737 Eigenvalues --- 0.03203 0.03205 0.03211 0.03285 0.04290 Eigenvalues --- 0.05175 0.05456 0.05555 0.09185 0.09548 Eigenvalues --- 0.12738 0.13524 0.15998 0.16000 0.16000 Eigenvalues --- 0.16008 0.16083 0.16214 0.22000 0.22183 Eigenvalues --- 0.22555 0.23712 0.27804 0.31531 0.32439 Eigenvalues --- 0.35176 0.35251 0.35456 0.36108 0.36387 Eigenvalues --- 0.36655 0.36692 0.36802 0.36844 0.36925 Eigenvalues --- 0.63058 0.63475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.13045519D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03372 0.02134 -0.25825 0.20318 Iteration 1 RMS(Cart)= 0.01629865 RMS(Int)= 0.00007351 Iteration 2 RMS(Cart)= 0.00010619 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48821 -0.00027 -0.00037 0.00000 -0.00037 2.48784 R2 2.03043 0.00001 0.00002 0.00001 0.00002 2.03046 R3 2.02852 -0.00001 -0.00007 0.00006 0.00000 2.02852 R4 2.03601 -0.00013 -0.00021 -0.00009 -0.00030 2.03570 R5 2.85271 -0.00012 -0.00059 0.00060 0.00001 2.85272 R6 2.04759 0.00004 0.00027 -0.00019 0.00008 2.04767 R7 2.05351 0.00002 0.00000 0.00000 0.00000 2.05351 R8 2.93419 -0.00005 0.00006 0.00000 0.00007 2.93426 R9 2.04681 0.00079 0.00060 0.00165 0.00225 2.04906 R10 2.05752 -0.00097 -0.00063 -0.00214 -0.00276 2.05476 R11 2.85217 -0.00038 -0.00114 0.00048 -0.00066 2.85151 R12 2.48785 -0.00033 -0.00020 -0.00029 -0.00049 2.48735 R13 2.03045 0.00047 0.00051 0.00057 0.00108 2.03154 R14 2.02894 -0.00010 0.00001 -0.00031 -0.00031 2.02864 R15 2.03095 0.00001 -0.00022 0.00033 0.00012 2.03106 A1 2.12512 0.00005 0.00014 0.00011 0.00025 2.12537 A2 2.12634 0.00002 -0.00009 0.00028 0.00019 2.12654 A3 2.03172 -0.00007 -0.00005 -0.00040 -0.00044 2.03127 A4 2.08846 0.00006 0.00029 -0.00012 0.00016 2.08863 A5 2.18264 -0.00007 -0.00020 -0.00006 -0.00026 2.18238 A6 2.01207 0.00000 -0.00009 0.00018 0.00009 2.01215 A7 1.92488 -0.00001 -0.00131 0.00132 0.00000 1.92489 A8 1.90081 0.00032 0.00180 0.00120 0.00300 1.90381 A9 1.95116 -0.00011 -0.00130 0.00214 0.00084 1.95200 A10 1.88315 -0.00004 -0.00068 0.00017 -0.00052 1.88264 A11 1.90816 -0.00004 0.00134 -0.00379 -0.00245 1.90570 A12 1.89416 -0.00011 0.00019 -0.00111 -0.00092 1.89324 A13 1.91363 -0.00021 -0.00245 -0.00200 -0.00444 1.90919 A14 1.89399 0.00026 0.00352 -0.00234 0.00119 1.89518 A15 1.95371 -0.00066 -0.00106 -0.00117 -0.00219 1.95152 A16 1.87549 -0.00004 0.00049 0.00027 0.00073 1.87622 A17 1.91523 0.00038 -0.00105 0.00151 0.00048 1.91571 A18 1.91002 0.00029 0.00058 0.00376 0.00437 1.91439 A19 2.17227 0.00028 0.00096 0.00021 0.00116 2.17343 A20 2.01583 0.00002 -0.00085 0.00156 0.00070 2.01652 A21 2.09503 -0.00030 -0.00011 -0.00178 -0.00190 2.09313 A22 2.12478 0.00012 0.00052 0.00013 0.00065 2.12543 A23 2.12974 -0.00019 -0.00065 -0.00042 -0.00107 2.12867 A24 2.02866 0.00007 0.00013 0.00029 0.00042 2.02909 D1 3.14155 -0.00001 0.00084 -0.00132 -0.00048 3.14107 D2 -0.00532 -0.00004 0.00032 -0.00246 -0.00214 -0.00746 D3 0.00356 -0.00001 -0.00087 0.00091 0.00004 0.00360 D4 3.13988 -0.00005 -0.00140 -0.00023 -0.00163 3.13826 D5 0.08591 -0.00009 -0.00241 0.00057 -0.00184 0.08408 D6 2.14934 0.00005 -0.00292 0.00227 -0.00065 2.14869 D7 -2.04096 0.00005 -0.00230 0.00302 0.00072 -2.04024 D8 -3.06075 -0.00012 -0.00291 -0.00053 -0.00344 -3.06418 D9 -0.99733 0.00002 -0.00342 0.00117 -0.00225 -0.99958 D10 1.09556 0.00002 -0.00280 0.00192 -0.00089 1.09468 D11 -2.95099 -0.00025 -0.02023 -0.00417 -0.02441 -2.97540 D12 -0.90729 -0.00026 -0.01906 -0.00630 -0.02534 -0.93263 D13 1.20246 -0.00015 -0.01657 -0.00390 -0.02047 1.18199 D14 1.19573 -0.00013 -0.01863 -0.00463 -0.02327 1.17246 D15 -3.04375 -0.00014 -0.01746 -0.00677 -0.02420 -3.06795 D16 -0.93401 -0.00002 -0.01497 -0.00437 -0.01933 -0.95334 D17 -0.85420 0.00001 -0.01868 -0.00208 -0.02077 -0.87497 D18 1.18950 -0.00001 -0.01750 -0.00421 -0.02170 1.16781 D19 -2.98394 0.00011 -0.01501 -0.00181 -0.01683 -3.00076 D20 2.12312 -0.00021 0.00198 -0.00943 -0.00745 2.11567 D21 -1.00647 -0.00015 0.00390 -0.00794 -0.00404 -1.01051 D22 -0.00569 0.00023 0.00648 -0.00716 -0.00067 -0.00637 D23 -3.13529 0.00030 0.00839 -0.00566 0.00274 -3.13255 D24 -2.05963 -0.00012 0.00616 -0.01059 -0.00443 -2.06406 D25 1.09396 -0.00005 0.00808 -0.00909 -0.00102 1.09294 D26 -3.13920 0.00019 0.00289 0.00361 0.00651 -3.13269 D27 0.00282 0.00024 0.00417 0.00329 0.00746 0.01027 D28 -0.01012 0.00013 0.00090 0.00208 0.00297 -0.00715 D29 3.13190 0.00017 0.00217 0.00175 0.00392 3.13582 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.048708 0.001800 NO RMS Displacement 0.016308 0.001200 NO Predicted change in Energy=-1.658059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115959 -0.995972 0.226200 2 6 0 1.501175 -0.053024 -0.456503 3 1 0 2.113186 -1.009863 1.300579 4 1 0 2.650097 -1.790226 -0.259745 5 1 0 1.526160 -0.071861 -1.533296 6 6 0 0.727469 1.092244 0.150634 7 1 0 0.819579 1.077413 1.230190 8 1 0 1.143072 2.030608 -0.206579 9 6 0 -0.776029 1.041899 -0.234036 10 1 0 -1.258187 1.961938 0.077086 11 1 0 -0.854887 0.981396 -1.316815 12 6 0 -1.476104 -0.138441 0.393364 13 6 0 -2.511104 -0.048738 1.201598 14 1 0 -1.065768 -1.102420 0.152355 15 1 0 -2.970844 -0.919029 1.630147 16 1 0 -2.944096 0.898035 1.468654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316508 0.000000 3 H 1.074472 2.092231 0.000000 4 H 1.073445 2.092033 1.825336 0.000000 5 H 2.073082 1.077248 3.042251 2.416184 0.000000 6 C 2.508837 1.509594 2.767930 3.489060 2.197422 7 H 2.643392 2.141820 2.456643 3.714034 3.075213 8 H 3.208426 2.128902 3.529463 4.107642 2.515415 9 C 3.567679 2.536535 3.861649 4.445215 2.868556 10 H 4.489580 3.458160 4.657756 5.428339 3.805556 11 H 3.888034 2.713152 4.430048 4.591753 2.612585 12 C 3.696785 3.097380 3.803343 4.492269 3.567918 13 C 4.822693 4.341394 4.724153 5.639708 4.876441 14 H 3.184364 2.839214 3.381232 3.801389 3.259074 15 H 5.277552 5.010292 5.095510 5.993801 5.563102 16 H 5.543925 4.936717 5.407811 6.442756 5.471342 6 7 8 9 10 6 C 0.000000 7 H 1.083580 0.000000 8 H 1.086671 1.754290 0.000000 9 C 1.552743 2.165914 2.158992 0.000000 10 H 2.169010 2.535576 2.418930 1.084317 0.000000 11 H 2.160913 3.049638 2.515017 1.087332 1.751307 12 C 2.535594 2.729238 3.453228 1.508952 2.135207 13 C 3.590922 3.516033 4.433920 2.502203 2.622431 14 H 2.834123 3.077000 3.850152 2.198034 3.071316 15 H 4.462252 4.302680 5.385000 3.483910 3.693936 16 H 3.905801 3.775485 4.560051 2.760500 2.431180 11 12 13 14 15 11 H 0.000000 12 C 2.136506 0.000000 13 C 3.185379 1.316250 0.000000 14 H 2.558363 1.075043 2.073681 0.000000 15 H 4.095544 2.091220 1.073509 2.418019 0.000000 16 H 3.482898 2.094166 1.074793 3.043449 1.824423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.273811 -0.971504 0.132580 2 6 0 1.698253 0.135742 -0.286863 3 1 0 2.039431 -1.404242 1.087720 4 1 0 3.005064 -1.488828 -0.458969 5 1 0 1.959131 0.540291 -1.250577 6 6 0 0.660782 0.918107 0.481534 7 1 0 0.517091 0.486579 1.465039 8 1 0 1.010739 1.938447 0.613027 9 6 0 -0.701462 0.957200 -0.262627 10 1 0 -1.361806 1.660742 0.232062 11 1 0 -0.533882 1.321292 -1.273391 12 6 0 -1.351707 -0.403501 -0.313750 13 6 0 -2.539930 -0.681567 0.179526 14 1 0 -0.769954 -1.177946 -0.780134 15 1 0 -2.957428 -1.669099 0.125703 16 1 0 -3.146867 0.065901 0.657123 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0091876 1.9303710 1.6589833 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 217.6587639464 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000370 -0.000298 -0.000260 Ang= -0.06 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) = -231.692660060 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.000038077 0.000122990 0.000009250 2 6 -0.000094275 0.000082712 0.000053315 3 1 -0.000020299 -0.000031677 -0.000002489 4 1 -0.000003842 -0.000007605 0.000006116 5 1 -0.000016864 -0.000006286 -0.000003201 6 6 0.000231283 -0.000120263 0.000141549 7 1 0.000047400 -0.000020424 0.000048008 8 1 0.000011857 -0.000010199 -0.000023931 9 6 -0.000292943 -0.000270564 -0.000326892 10 1 0.000033892 0.000006061 0.000104171 11 1 -0.000066931 -0.000000972 0.000071022 12 6 0.000168461 0.000257162 -0.000128338 13 6 -0.000039771 -0.000010034 0.000074312 14 1 -0.000000625 -0.000007973 -0.000012545 15 1 0.000013135 0.000010295 -0.000005156 16 1 -0.000008554 0.000006776 -0.000005193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326892 RMS 0.000105788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293949 RMS 0.000062719 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.18D-05 DEPred=-1.66D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 1.4270D+00 2.0525D-01 Trust test= 1.31D+00 RLast= 6.84D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00223 0.00358 0.00658 0.01723 0.01735 Eigenvalues --- 0.03189 0.03205 0.03219 0.03254 0.04148 Eigenvalues --- 0.04775 0.05432 0.05517 0.09175 0.09534 Eigenvalues --- 0.12714 0.13180 0.15980 0.16000 0.16000 Eigenvalues --- 0.16005 0.16023 0.16212 0.21770 0.22029 Eigenvalues --- 0.22645 0.24126 0.28061 0.31448 0.31602 Eigenvalues --- 0.35178 0.35196 0.35280 0.35645 0.36387 Eigenvalues --- 0.36536 0.36656 0.36719 0.36816 0.36845 Eigenvalues --- 0.63148 0.63239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.26784756D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97014 0.09751 -0.08475 -0.02051 0.03761 Iteration 1 RMS(Cart)= 0.00241738 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48784 -0.00005 -0.00013 0.00006 -0.00007 2.48777 R2 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.02852 0.00000 -0.00002 0.00003 0.00001 2.02853 R4 2.03570 0.00000 -0.00005 0.00005 0.00000 2.03570 R5 2.85272 -0.00020 -0.00011 -0.00046 -0.00056 2.85216 R6 2.04767 0.00005 0.00008 0.00004 0.00012 2.04779 R7 2.05351 0.00000 -0.00003 0.00004 0.00001 2.05352 R8 2.93426 0.00024 0.00018 0.00066 0.00084 2.93510 R9 2.04906 0.00002 0.00012 0.00006 0.00019 2.04925 R10 2.05476 -0.00007 -0.00013 -0.00022 -0.00035 2.05441 R11 2.85151 -0.00029 -0.00030 -0.00057 -0.00087 2.85063 R12 2.48735 0.00007 -0.00005 0.00013 0.00008 2.48743 R13 2.03154 0.00001 0.00007 0.00001 0.00008 2.03161 R14 2.02864 -0.00002 0.00002 -0.00008 -0.00007 2.02857 R15 2.03106 0.00001 -0.00008 0.00013 0.00005 2.03111 A1 2.12537 0.00002 0.00002 0.00008 0.00010 2.12547 A2 2.12654 0.00000 -0.00003 0.00005 0.00002 2.12656 A3 2.03127 -0.00002 0.00001 -0.00013 -0.00012 2.03115 A4 2.08863 0.00003 0.00005 0.00010 0.00015 2.08878 A5 2.18238 -0.00006 -0.00005 -0.00020 -0.00025 2.18213 A6 2.01215 0.00002 0.00000 0.00011 0.00011 2.01226 A7 1.92489 -0.00005 -0.00015 0.00001 -0.00014 1.92475 A8 1.90381 -0.00002 0.00022 -0.00045 -0.00023 1.90358 A9 1.95200 0.00005 -0.00022 0.00057 0.00035 1.95235 A10 1.88264 0.00001 -0.00021 0.00030 0.00009 1.88273 A11 1.90570 0.00004 0.00048 -0.00024 0.00024 1.90595 A12 1.89324 -0.00003 -0.00012 -0.00021 -0.00033 1.89292 A13 1.90919 -0.00007 -0.00094 -0.00024 -0.00118 1.90801 A14 1.89518 0.00012 0.00111 0.00005 0.00116 1.89634 A15 1.95152 -0.00006 -0.00001 -0.00054 -0.00055 1.95097 A16 1.87622 0.00001 0.00013 0.00034 0.00047 1.87668 A17 1.91571 0.00001 -0.00070 0.00021 -0.00049 1.91521 A18 1.91439 -0.00001 0.00043 0.00021 0.00064 1.91503 A19 2.17343 0.00001 0.00028 -0.00025 0.00003 2.17346 A20 2.01652 -0.00001 -0.00026 0.00035 0.00009 2.01662 A21 2.09313 0.00000 -0.00003 -0.00010 -0.00013 2.09300 A22 2.12543 -0.00001 0.00019 -0.00022 -0.00003 2.12539 A23 2.12867 0.00000 -0.00021 0.00020 -0.00001 2.12866 A24 2.02909 0.00000 0.00003 0.00002 0.00005 2.02913 D1 3.14107 0.00002 0.00006 0.00035 0.00041 3.14148 D2 -0.00746 0.00004 -0.00006 0.00114 0.00109 -0.00638 D3 0.00360 -0.00001 -0.00046 -0.00004 -0.00049 0.00311 D4 3.13826 0.00000 -0.00057 0.00076 0.00019 3.13844 D5 0.08408 0.00001 0.00041 -0.00234 -0.00193 0.08215 D6 2.14869 -0.00002 0.00020 -0.00224 -0.00204 2.14665 D7 -2.04024 -0.00005 0.00006 -0.00244 -0.00238 -2.04263 D8 -3.06418 0.00002 0.00030 -0.00158 -0.00128 -3.06546 D9 -0.99958 -0.00001 0.00009 -0.00148 -0.00139 -1.00096 D10 1.09468 -0.00003 -0.00005 -0.00167 -0.00173 1.09295 D11 -2.97540 -0.00003 -0.00179 -0.00047 -0.00226 -2.97767 D12 -0.93263 0.00001 -0.00154 -0.00016 -0.00170 -0.93433 D13 1.18199 0.00004 -0.00025 -0.00021 -0.00047 1.18152 D14 1.17246 -0.00003 -0.00179 -0.00070 -0.00249 1.16997 D15 -3.06795 0.00001 -0.00154 -0.00039 -0.00192 -3.06988 D16 -0.95334 0.00004 -0.00025 -0.00044 -0.00069 -0.95403 D17 -0.87497 -0.00005 -0.00174 -0.00081 -0.00255 -0.87752 D18 1.16781 -0.00001 -0.00148 -0.00051 -0.00199 1.16582 D19 -3.00076 0.00002 -0.00020 -0.00055 -0.00075 -3.00152 D20 2.11567 -0.00009 -0.00273 -0.00149 -0.00423 2.11145 D21 -1.01051 -0.00008 -0.00194 -0.00165 -0.00360 -1.01410 D22 -0.00637 0.00003 -0.00105 -0.00097 -0.00203 -0.00839 D23 -3.13255 0.00004 -0.00026 -0.00113 -0.00140 -3.13394 D24 -2.06406 0.00001 -0.00105 -0.00164 -0.00269 -2.06675 D25 1.09294 0.00002 -0.00026 -0.00180 -0.00206 1.09089 D26 -3.13269 0.00001 0.00105 -0.00036 0.00068 -3.13201 D27 0.01027 0.00001 0.00145 -0.00068 0.00077 0.01104 D28 -0.00715 0.00000 0.00022 -0.00020 0.00003 -0.00712 D29 3.13582 0.00000 0.00063 -0.00051 0.00011 3.13593 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010530 0.001800 NO RMS Displacement 0.002418 0.001200 NO Predicted change in Energy=-1.045824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.116548 -0.995311 0.227608 2 6 0 1.500679 -0.053718 -0.455917 3 1 0 2.113755 -1.008403 1.301994 4 1 0 2.651037 -1.789774 -0.257617 5 1 0 1.525381 -0.073498 -1.532699 6 6 0 0.726851 1.091486 0.150445 7 1 0 0.818362 1.076672 1.230117 8 1 0 1.143019 2.029640 -0.206683 9 6 0 -0.776804 1.042034 -0.235527 10 1 0 -1.258113 1.961848 0.077905 11 1 0 -0.856123 0.983484 -1.318194 12 6 0 -1.476965 -0.138244 0.390781 13 6 0 -2.509541 -0.048736 1.202200 14 1 0 -1.068699 -1.102396 0.146782 15 1 0 -2.969153 -0.919239 1.630366 16 1 0 -2.940555 0.898115 1.472270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316472 0.000000 3 H 1.074470 2.092257 0.000000 4 H 1.073449 2.092017 1.825267 0.000000 5 H 2.073138 1.077247 3.042322 2.416307 0.000000 6 C 2.508372 1.509297 2.767508 3.488648 2.197228 7 H 2.642617 2.141507 2.455758 3.713296 3.075048 8 H 3.207287 2.128478 3.528192 4.106657 2.515493 9 C 3.568859 2.536961 3.863107 4.446315 2.868295 10 H 4.489492 3.458093 4.657283 5.428508 3.805853 11 H 3.891260 2.715479 4.433190 4.595210 2.614342 12 C 3.697908 3.096838 3.805359 4.493147 3.566237 13 C 4.821466 4.339498 4.722900 5.638603 4.874514 14 H 3.188071 2.839837 3.386940 3.804269 3.257075 15 H 5.276161 5.008104 5.094284 5.992399 5.560674 16 H 5.541528 4.934415 5.404614 6.440742 5.469776 6 7 8 9 10 6 C 0.000000 7 H 1.083644 0.000000 8 H 1.086678 1.754407 0.000000 9 C 1.553190 2.166533 2.159147 0.000000 10 H 2.168611 2.534340 2.418888 1.084416 0.000000 11 H 2.162030 3.050651 2.515247 1.087146 1.751537 12 C 2.535114 2.729291 3.452680 1.508490 2.134520 13 C 3.588945 3.513155 4.432357 2.501843 2.621557 14 H 2.834984 3.079440 3.850491 2.197713 3.070865 15 H 4.460227 4.299899 5.383363 3.483467 3.693028 16 H 3.903138 3.770939 4.557939 2.760272 2.430307 11 12 13 14 15 11 H 0.000000 12 C 2.136425 0.000000 13 C 3.186166 1.316293 0.000000 14 H 2.557780 1.075084 2.073676 0.000000 15 H 4.096249 2.091208 1.073473 2.417910 0.000000 16 H 3.484082 2.094219 1.074819 3.043486 1.824441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.274381 -0.970787 0.132707 2 6 0 1.697626 0.135741 -0.286874 3 1 0 2.040301 -1.403917 1.087741 4 1 0 3.005854 -1.487669 -0.458963 5 1 0 1.957934 0.540548 -1.250634 6 6 0 0.660165 0.917143 0.481931 7 1 0 0.516306 0.484440 1.464966 8 1 0 1.010357 1.937261 0.614573 9 6 0 -0.702302 0.957889 -0.262663 10 1 0 -1.362400 1.659586 0.235182 11 1 0 -0.535888 1.324871 -1.272375 12 6 0 -1.351939 -0.402502 -0.316051 13 6 0 -2.538241 -0.682846 0.180659 14 1 0 -0.771377 -1.175312 -0.786710 15 1 0 -2.955171 -1.670505 0.125495 16 1 0 -3.144056 0.062863 0.662470 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0064868 1.9308357 1.6596724 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 217.6690447802 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000411 -0.000063 -0.000156 Ang= -0.05 deg. 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) = -231.692661082 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 0.000012167 -0.000002054 -0.000007228 2 6 -0.000024142 0.000029242 0.000011578 3 1 -0.000004746 -0.000002989 -0.000002083 4 1 0.000011395 0.000003558 0.000002821 5 1 -0.000008861 -0.000019678 -0.000002129 6 6 0.000064829 -0.000020067 -0.000008026 7 1 -0.000031458 -0.000004923 -0.000008796 8 1 0.000010602 0.000013188 0.000000939 9 6 -0.000083557 0.000028891 0.000054529 10 1 0.000022256 -0.000020087 -0.000014760 11 1 0.000025088 -0.000010043 -0.000017283 12 6 0.000028429 0.000013034 -0.000035972 13 6 -0.000008281 0.000002472 0.000023137 14 1 -0.000013985 0.000004370 0.000004233 15 1 -0.000004638 -0.000006690 0.000003478 16 1 0.000004901 -0.000008226 -0.000004438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083557 RMS 0.000022694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031182 RMS 0.000010448 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 2 3 4 5 6 DE= -1.02D-06 DEPred=-1.05D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.4270D+00 3.1052D-02 Trust test= 9.78D-01 RLast= 1.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00355 0.00587 0.01712 0.01734 Eigenvalues --- 0.03149 0.03206 0.03232 0.03259 0.04170 Eigenvalues --- 0.05076 0.05428 0.05529 0.09160 0.09632 Eigenvalues --- 0.12678 0.13704 0.15957 0.16000 0.16001 Eigenvalues --- 0.16008 0.16052 0.16275 0.21618 0.22108 Eigenvalues --- 0.22757 0.24262 0.28107 0.31533 0.32805 Eigenvalues --- 0.35180 0.35251 0.35446 0.35752 0.36388 Eigenvalues --- 0.36553 0.36657 0.36721 0.36824 0.36870 Eigenvalues --- 0.63138 0.63290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.41762910D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07692 -0.07298 -0.00058 -0.00024 -0.00312 Iteration 1 RMS(Cart)= 0.00105695 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48777 0.00001 -0.00001 0.00001 0.00000 2.48777 R2 2.03045 0.00000 0.00000 -0.00001 -0.00001 2.03045 R3 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R4 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R5 2.85216 -0.00001 -0.00004 -0.00004 -0.00009 2.85207 R6 2.04779 -0.00001 0.00001 -0.00003 -0.00003 2.04776 R7 2.05352 0.00002 0.00000 0.00004 0.00004 2.05357 R8 2.93510 0.00003 0.00008 0.00009 0.00017 2.93527 R9 2.04925 -0.00003 0.00001 -0.00008 -0.00007 2.04918 R10 2.05441 0.00002 -0.00003 0.00003 0.00000 2.05441 R11 2.85063 -0.00001 -0.00008 -0.00004 -0.00012 2.85051 R12 2.48743 0.00002 0.00001 0.00003 0.00003 2.48746 R13 2.03161 -0.00001 0.00001 -0.00002 -0.00002 2.03160 R14 2.02857 0.00001 0.00000 0.00002 0.00002 2.02859 R15 2.03111 -0.00001 0.00000 -0.00003 -0.00003 2.03108 A1 2.12547 0.00000 0.00001 -0.00002 -0.00001 2.12546 A2 2.12656 0.00001 0.00000 0.00004 0.00004 2.12659 A3 2.03115 0.00000 -0.00001 -0.00002 -0.00003 2.03113 A4 2.08878 -0.00001 0.00001 -0.00009 -0.00008 2.08870 A5 2.18213 0.00001 -0.00002 0.00003 0.00001 2.18214 A6 2.01226 0.00001 0.00001 0.00006 0.00007 2.01233 A7 1.92475 0.00001 -0.00001 0.00009 0.00007 1.92483 A8 1.90358 -0.00001 0.00000 0.00005 0.00005 1.90363 A9 1.95235 0.00002 0.00000 0.00007 0.00007 1.95242 A10 1.88273 0.00001 0.00002 0.00003 0.00005 1.88278 A11 1.90595 -0.00003 0.00002 -0.00025 -0.00023 1.90572 A12 1.89292 0.00000 -0.00002 0.00001 -0.00001 1.89290 A13 1.90801 -0.00001 -0.00009 -0.00007 -0.00016 1.90785 A14 1.89634 -0.00002 0.00010 -0.00021 -0.00012 1.89623 A15 1.95097 0.00000 -0.00007 -0.00001 -0.00008 1.95089 A16 1.87668 0.00001 0.00005 0.00009 0.00013 1.87682 A17 1.91521 0.00001 -0.00003 0.00016 0.00013 1.91534 A18 1.91503 0.00001 0.00005 0.00004 0.00010 1.91513 A19 2.17346 0.00001 0.00000 0.00008 0.00008 2.17354 A20 2.01662 0.00000 0.00001 0.00003 0.00004 2.01666 A21 2.09300 -0.00002 0.00000 -0.00011 -0.00012 2.09288 A22 2.12539 0.00000 0.00000 0.00003 0.00003 2.12542 A23 2.12866 0.00000 -0.00001 -0.00004 -0.00004 2.12862 A24 2.02913 0.00000 0.00000 0.00001 0.00001 2.02915 D1 3.14148 0.00000 0.00003 0.00006 0.00008 3.14156 D2 -0.00638 0.00001 0.00005 0.00022 0.00027 -0.00610 D3 0.00311 0.00001 -0.00005 0.00023 0.00018 0.00329 D4 3.13844 0.00001 -0.00002 0.00039 0.00037 3.13881 D5 0.08215 -0.00002 0.00012 -0.00159 -0.00146 0.08068 D6 2.14665 -0.00001 0.00013 -0.00146 -0.00133 2.14532 D7 -2.04263 0.00000 0.00011 -0.00138 -0.00127 -2.04389 D8 -3.06546 -0.00002 0.00015 -0.00143 -0.00128 -3.06674 D9 -1.00096 -0.00001 0.00016 -0.00130 -0.00115 -1.00211 D10 1.09295 0.00000 0.00013 -0.00122 -0.00109 1.09186 D11 -2.97767 0.00001 -0.00025 0.00012 -0.00012 -2.97779 D12 -0.93433 0.00000 -0.00019 0.00007 -0.00012 -0.93445 D13 1.18152 0.00000 -0.00010 -0.00003 -0.00013 1.18140 D14 1.16997 0.00000 -0.00024 0.00014 -0.00010 1.16987 D15 -3.06988 0.00000 -0.00018 0.00008 -0.00010 -3.06998 D16 -0.95403 -0.00001 -0.00010 -0.00001 -0.00011 -0.95414 D17 -0.87752 0.00001 -0.00026 0.00023 -0.00003 -0.87755 D18 1.16582 0.00000 -0.00020 0.00017 -0.00003 1.16580 D19 -3.00152 0.00000 -0.00011 0.00008 -0.00003 -3.00155 D20 2.11145 0.00000 -0.00102 -0.00089 -0.00191 2.10954 D21 -1.01410 0.00000 -0.00092 -0.00068 -0.00159 -1.01570 D22 -0.00839 0.00000 -0.00084 -0.00090 -0.00175 -0.01014 D23 -3.13394 0.00000 -0.00074 -0.00069 -0.00143 -3.13538 D24 -2.06675 -0.00002 -0.00091 -0.00113 -0.00204 -2.06879 D25 1.09089 -0.00002 -0.00081 -0.00092 -0.00173 1.08916 D26 -3.13201 0.00000 0.00012 0.00014 0.00026 -3.13175 D27 0.01104 0.00000 0.00014 0.00020 0.00034 0.01138 D28 -0.00712 0.00000 0.00001 -0.00007 -0.00007 -0.00718 D29 3.13593 0.00000 0.00003 -0.00001 0.00002 3.13595 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004310 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-8.566730D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.116994 -0.995058 0.228014 2 6 0 1.500411 -0.054035 -0.455651 3 1 0 2.114613 -1.007710 1.302403 4 1 0 2.651759 -1.789428 -0.257064 5 1 0 1.524688 -0.074349 -1.532434 6 6 0 0.726570 1.091200 0.150519 7 1 0 0.817452 1.076203 1.230227 8 1 0 1.143052 2.029367 -0.206277 9 6 0 -0.777049 1.042137 -0.236007 10 1 0 -1.258119 1.961999 0.077534 11 1 0 -0.855878 0.983864 -1.318725 12 6 0 -1.477532 -0.138138 0.389794 13 6 0 -2.509074 -0.048674 1.202560 14 1 0 -1.070301 -1.102390 0.144502 15 1 0 -2.968812 -0.919251 1.630467 16 1 0 -2.939097 0.898225 1.473970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316471 0.000000 3 H 1.074466 2.092247 0.000000 4 H 1.073452 2.092040 1.825252 0.000000 5 H 2.073092 1.077248 3.042282 2.416269 0.000000 6 C 2.508337 1.509250 2.767476 3.488624 2.197232 7 H 2.642605 2.141508 2.455714 3.713295 3.075102 8 H 3.206917 2.128487 3.527589 4.106334 2.515941 9 C 3.569448 2.537057 3.863973 4.446901 2.867971 10 H 4.489790 3.458058 4.657767 5.428841 3.805618 11 H 3.891850 2.715552 4.434015 4.595845 2.613920 12 C 3.698797 3.096771 3.806904 4.494022 3.565439 13 C 4.821399 4.338855 4.723156 5.638699 4.873612 14 H 3.190195 2.840386 3.390189 3.806181 3.256218 15 H 5.276177 5.007438 5.094768 5.992562 5.559618 16 H 5.540847 4.933505 5.403889 6.440313 5.468980 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086701 1.754447 0.000000 9 C 1.553280 2.166434 2.159234 0.000000 10 H 2.168550 2.534034 2.418824 1.084381 0.000000 11 H 2.162022 3.050527 2.515221 1.087147 1.751596 12 C 2.535072 2.729085 3.452657 1.508427 2.134532 13 C 3.588244 3.511679 4.431829 2.501850 2.621713 14 H 2.835598 3.080370 3.850959 2.197676 3.070870 15 H 4.459597 4.298584 5.382881 3.483475 3.693193 16 H 3.902035 3.768653 4.557045 2.760287 2.430501 11 12 13 14 15 11 H 0.000000 12 C 2.136441 0.000000 13 C 3.186859 1.316310 0.000000 14 H 2.557238 1.075075 2.073613 0.000000 15 H 4.096836 2.091249 1.073484 2.417845 0.000000 16 H 3.485151 2.094196 1.074803 3.043410 1.824444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.274874 -0.970428 0.132778 2 6 0 1.697344 0.135662 -0.286889 3 1 0 2.041284 -1.403493 1.087957 4 1 0 3.006584 -1.486969 -0.458902 5 1 0 1.957166 0.540322 -1.250843 6 6 0 0.659873 0.916762 0.482118 7 1 0 0.515580 0.483496 1.464825 8 1 0 1.010167 1.936780 0.615452 9 6 0 -0.702571 0.958148 -0.262673 10 1 0 -1.362517 1.659595 0.235650 11 1 0 -0.535858 1.325790 -1.272096 12 6 0 -1.352225 -0.402129 -0.316993 13 6 0 -2.537726 -0.683330 0.181187 14 1 0 -0.772307 -1.174327 -0.789425 15 1 0 -2.954580 -1.671000 0.125439 16 1 0 -3.142938 0.061695 0.664777 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0056056 1.9307682 1.6597961 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 217.6682260197 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\fv611\Desktop\Physical\Monday\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 -0.000023 -0.000062 Ang= -0.02 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) = -231.692661192 A.U. after 8 cycles NFock= 8 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 0.000013606 -0.000000754 0.000000457 2 6 -0.000001380 0.000008700 0.000004306 3 1 -0.000002579 -0.000001839 0.000000824 4 1 -0.000000323 0.000001044 -0.000000234 5 1 -0.000007767 -0.000006678 -0.000003879 6 6 0.000000432 -0.000007236 -0.000008138 7 1 -0.000006835 -0.000004575 -0.000001466 8 1 0.000004629 -0.000001455 0.000002103 9 6 -0.000009428 0.000037086 0.000030660 10 1 -0.000001632 -0.000007743 -0.000013900 11 1 0.000006302 -0.000003413 -0.000012135 12 6 0.000006551 -0.000016848 0.000004530 13 6 0.000001008 0.000002809 -0.000002719 14 1 -0.000003138 -0.000001029 -0.000001174 15 1 0.000001288 -0.000000312 -0.000002424 16 1 -0.000000735 0.000002242 0.000003189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037086 RMS 0.000009001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011812 RMS 0.000004241 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 2 3 4 5 6 7 DE= -1.10D-07 DEPred=-8.57D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.37D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00322 0.00392 0.01734 0.01753 Eigenvalues --- 0.03171 0.03205 0.03251 0.03278 0.04248 Eigenvalues --- 0.05153 0.05438 0.05533 0.09169 0.09925 Eigenvalues --- 0.12827 0.13592 0.15977 0.15995 0.16002 Eigenvalues --- 0.16009 0.16158 0.16226 0.21605 0.22072 Eigenvalues --- 0.22966 0.24371 0.28645 0.31516 0.33771 Eigenvalues --- 0.35091 0.35215 0.35315 0.35852 0.36393 Eigenvalues --- 0.36583 0.36661 0.36759 0.36826 0.37018 Eigenvalues --- 0.63242 0.63428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.12088868D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.52854 -0.50923 -0.03180 0.00444 0.00805 Iteration 1 RMS(Cart)= 0.00072455 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48777 0.00001 0.00001 0.00000 0.00001 2.48778 R2 2.03045 0.00000 0.00000 0.00001 0.00000 2.03045 R3 2.02853 0.00000 0.00000 -0.00001 0.00000 2.02853 R4 2.03570 0.00000 0.00001 0.00001 0.00001 2.03572 R5 2.85207 0.00000 -0.00006 0.00002 -0.00004 2.85203 R6 2.04776 0.00000 -0.00001 0.00001 0.00000 2.04776 R7 2.05357 0.00000 0.00003 -0.00002 0.00001 2.05357 R8 2.93527 0.00000 0.00008 -0.00004 0.00004 2.93531 R9 2.04918 -0.00001 -0.00006 0.00002 -0.00004 2.04914 R10 2.05441 0.00001 0.00003 0.00001 0.00004 2.05445 R11 2.85051 0.00001 -0.00005 0.00004 -0.00001 2.85050 R12 2.48746 0.00000 0.00003 -0.00003 0.00000 2.48746 R13 2.03160 0.00000 -0.00002 0.00002 0.00000 2.03160 R14 2.02859 0.00000 0.00001 -0.00001 0.00000 2.02859 R15 2.03108 0.00000 -0.00001 0.00002 0.00001 2.03109 A1 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12547 A2 2.12659 0.00000 0.00002 -0.00002 0.00000 2.12659 A3 2.03113 0.00000 -0.00001 0.00001 0.00000 2.03112 A4 2.08870 0.00000 -0.00004 0.00001 -0.00003 2.08866 A5 2.18214 0.00001 0.00001 0.00002 0.00003 2.18217 A6 2.01233 0.00000 0.00004 -0.00003 0.00001 2.01234 A7 1.92483 0.00000 0.00003 -0.00003 0.00000 1.92483 A8 1.90363 0.00000 -0.00002 -0.00001 -0.00003 1.90359 A9 1.95242 0.00001 0.00005 0.00000 0.00005 1.95247 A10 1.88278 0.00000 0.00004 -0.00001 0.00002 1.88280 A11 1.90572 0.00000 -0.00011 0.00007 -0.00004 1.90568 A12 1.89290 0.00000 0.00001 -0.00001 0.00000 1.89290 A13 1.90785 0.00001 -0.00001 0.00011 0.00010 1.90794 A14 1.89623 -0.00001 -0.00010 0.00001 -0.00009 1.89613 A15 1.95089 -0.00001 -0.00002 -0.00007 -0.00009 1.95080 A16 1.87682 0.00000 0.00006 -0.00006 0.00000 1.87682 A17 1.91534 0.00000 0.00009 0.00001 0.00010 1.91544 A18 1.91513 0.00000 -0.00002 0.00000 -0.00002 1.91511 A19 2.17354 0.00000 0.00002 -0.00003 0.00000 2.17353 A20 2.01666 0.00000 0.00002 0.00001 0.00003 2.01669 A21 2.09288 0.00000 -0.00005 0.00002 -0.00003 2.09285 A22 2.12542 0.00000 -0.00001 -0.00002 -0.00002 2.12540 A23 2.12862 0.00000 0.00000 0.00001 0.00001 2.12863 A24 2.02915 0.00000 0.00000 0.00001 0.00001 2.02916 D1 3.14156 0.00000 0.00007 0.00011 0.00018 -3.14144 D2 -0.00610 0.00000 0.00023 -0.00004 0.00019 -0.00591 D3 0.00329 0.00000 0.00012 -0.00009 0.00003 0.00332 D4 3.13881 0.00000 0.00028 -0.00023 0.00004 3.13885 D5 0.08068 -0.00001 -0.00107 -0.00039 -0.00147 0.07922 D6 2.14532 -0.00001 -0.00103 -0.00043 -0.00146 2.14386 D7 -2.04389 0.00000 -0.00099 -0.00046 -0.00145 -2.04535 D8 -3.06674 -0.00001 -0.00092 -0.00053 -0.00146 -3.06820 D9 -1.00211 -0.00001 -0.00087 -0.00057 -0.00145 -1.00355 D10 1.09186 0.00000 -0.00084 -0.00060 -0.00144 1.09042 D11 -2.97779 0.00000 0.00007 0.00002 0.00009 -2.97770 D12 -0.93445 0.00000 0.00008 0.00002 0.00009 -0.93435 D13 1.18140 0.00000 -0.00003 -0.00002 -0.00004 1.18135 D14 1.16987 0.00000 0.00007 0.00001 0.00008 1.16995 D15 -3.06998 0.00000 0.00008 0.00000 0.00008 -3.06989 D16 -0.95414 0.00000 -0.00003 -0.00003 -0.00005 -0.95419 D17 -0.87755 0.00000 0.00008 0.00000 0.00008 -0.87747 D18 1.16580 0.00000 0.00009 -0.00001 0.00008 1.16588 D19 -3.00155 0.00000 -0.00001 -0.00004 -0.00006 -3.00161 D20 2.10954 0.00001 -0.00018 -0.00020 -0.00038 2.10916 D21 -1.01570 0.00000 -0.00013 -0.00029 -0.00043 -1.01612 D22 -0.01014 0.00000 -0.00022 -0.00029 -0.00051 -0.01065 D23 -3.13538 -0.00001 -0.00017 -0.00039 -0.00056 -3.13593 D24 -2.06879 0.00000 -0.00034 -0.00023 -0.00057 -2.06936 D25 1.08916 -0.00001 -0.00028 -0.00033 -0.00061 1.08855 D26 -3.13175 0.00000 -0.00002 0.00000 -0.00002 -3.13178 D27 0.01138 0.00000 -0.00002 -0.00002 -0.00003 0.01135 D28 -0.00718 0.00000 -0.00008 0.00010 0.00002 -0.00716 D29 3.13595 0.00000 -0.00007 0.00008 0.00001 3.13596 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003112 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-2.684907D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117752 -0.994783 0.228095 2 6 0 1.500153 -0.054375 -0.455508 3 1 0 2.116260 -1.006941 1.302493 4 1 0 2.652390 -1.789194 -0.257052 5 1 0 1.523441 -0.075306 -1.532309 6 6 0 0.726450 1.090900 0.150714 7 1 0 0.817134 1.075702 1.230434 8 1 0 1.143205 2.029028 -0.205876 9 6 0 -0.777147 1.042263 -0.236033 10 1 0 -1.258102 1.962170 0.077475 11 1 0 -0.855739 0.984100 -1.318793 12 6 0 -1.477868 -0.138020 0.389472 13 6 0 -2.509211 -0.048528 1.202488 14 1 0 -1.071042 -1.102329 0.143719 15 1 0 -2.969131 -0.919132 1.630140 16 1 0 -2.938866 0.898405 1.474373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316476 0.000000 3 H 1.074468 2.092257 0.000000 4 H 1.073450 2.092040 1.825250 0.000000 5 H 2.073081 1.077256 3.042282 2.416240 0.000000 6 C 2.508343 1.509231 2.767508 3.488619 2.197225 7 H 2.642574 2.141492 2.455671 3.713275 3.075132 8 H 3.206479 2.128450 3.526914 4.105981 2.516391 9 C 3.570071 2.537100 3.864984 4.447394 2.867402 10 H 4.490284 3.458106 4.658606 5.429235 3.805219 11 H 3.892363 2.715496 4.434880 4.596240 2.613126 12 C 3.699806 3.096708 3.808725 4.494819 3.564412 13 C 4.822201 4.338661 4.724779 5.639352 4.872588 14 H 3.191722 2.840479 3.392750 3.807407 3.255025 15 H 5.277104 5.007218 5.096692 5.993329 5.558447 16 H 5.541367 4.933267 5.405015 6.440743 5.468129 6 7 8 9 10 6 C 0.000000 7 H 1.083628 0.000000 8 H 1.086704 1.754463 0.000000 9 C 1.553300 2.166420 2.159251 0.000000 10 H 2.168622 2.534116 2.418891 1.084359 0.000000 11 H 2.161985 3.050484 2.515201 1.087166 1.751594 12 C 2.535009 2.728988 3.452617 1.508421 2.134582 13 C 3.588039 3.511303 4.431689 2.501841 2.621800 14 H 2.835715 3.080581 3.851039 2.197694 3.070917 15 H 4.459400 4.298248 5.382742 3.483456 3.693277 16 H 3.901752 3.768087 4.556846 2.760292 2.430615 11 12 13 14 15 11 H 0.000000 12 C 2.136438 0.000000 13 C 3.187028 1.316309 0.000000 14 H 2.557045 1.075078 2.073599 0.000000 15 H 4.096940 2.091233 1.073482 2.417798 0.000000 16 H 3.485475 2.094207 1.074806 3.043410 1.824451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275718 -0.969866 0.132885 2 6 0 1.697084 0.135525 -0.287114 3 1 0 2.043074 -1.402507 1.088489 4 1 0 3.007338 -1.486301 -0.458996 5 1 0 1.955886 0.539652 -1.251573 6 6 0 0.659698 0.916478 0.482121 7 1 0 0.515399 0.482960 1.464714 8 1 0 1.010089 1.936434 0.615695 9 6 0 -0.702816 0.958179 -0.262566 10 1 0 -1.362697 1.659578 0.235864 11 1 0 -0.536032 1.326008 -1.271929 12 6 0 -1.352452 -0.402086 -0.317196 13 6 0 -2.537729 -0.683532 0.181378 14 1 0 -0.772759 -1.174077 -0.790249 15 1 0 -2.954570 -1.671190 0.125352 16 1 0 -3.142748 0.061252 0.665586 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0069897 1.9303266 1.6596430 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 217.6647437855 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\fv611\Desktop\Physical\Monday\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000032 -0.000064 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) = -231.692661222 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000003738 -0.000001475 0.000000946 2 6 -0.000001433 -0.000012404 -0.000000318 3 1 0.000001137 0.000001216 -0.000000485 4 1 0.000002830 0.000002321 -0.000000922 5 1 -0.000000379 0.000001941 -0.000000713 6 6 -0.000016717 0.000011356 -0.000003991 7 1 0.000001074 -0.000000833 -0.000000224 8 1 0.000003810 0.000001061 0.000002399 9 6 0.000025809 0.000004648 0.000002548 10 1 -0.000003674 -0.000000522 -0.000001231 11 1 -0.000001236 0.000000126 -0.000000837 12 6 -0.000010656 -0.000010224 0.000002195 13 6 0.000001123 0.000001051 -0.000000984 14 1 0.000002242 0.000001544 0.000000130 15 1 -0.000000279 0.000000208 0.000000858 16 1 0.000000089 -0.000000014 0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025809 RMS 0.000005754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013709 RMS 0.000002821 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 2 3 4 5 6 7 8 DE= -3.02D-08 DEPred=-2.68D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.80D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00280 0.00372 0.01734 0.01774 Eigenvalues --- 0.03166 0.03212 0.03265 0.03345 0.04190 Eigenvalues --- 0.04983 0.05438 0.05546 0.09170 0.10131 Eigenvalues --- 0.12802 0.13558 0.15979 0.16000 0.16005 Eigenvalues --- 0.16016 0.16145 0.16463 0.21866 0.22082 Eigenvalues --- 0.23269 0.24775 0.29041 0.31493 0.33158 Eigenvalues --- 0.35214 0.35284 0.35470 0.36101 0.36387 Eigenvalues --- 0.36657 0.36726 0.36777 0.36831 0.37091 Eigenvalues --- 0.63257 0.63537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.26815492D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02677 0.02715 -0.07104 0.01613 0.00100 Iteration 1 RMS(Cart)= 0.00014958 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48778 0.00000 0.00000 0.00000 0.00000 2.48778 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85203 0.00001 0.00000 0.00001 0.00001 2.85205 R6 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R7 2.05357 0.00000 0.00000 0.00000 0.00001 2.05358 R8 2.93531 -0.00001 0.00000 -0.00004 -0.00004 2.93527 R9 2.04914 0.00000 -0.00001 0.00001 0.00000 2.04914 R10 2.05445 0.00000 0.00001 0.00000 0.00001 2.05445 R11 2.85050 0.00001 0.00001 0.00002 0.00003 2.85053 R12 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R13 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A2 2.12659 0.00000 0.00000 -0.00001 -0.00001 2.12658 A3 2.03112 0.00000 0.00000 0.00000 0.00001 2.03113 A4 2.08866 0.00000 -0.00001 0.00001 0.00001 2.08867 A5 2.18217 0.00000 0.00001 0.00000 0.00001 2.18218 A6 2.01234 0.00000 0.00000 -0.00002 -0.00001 2.01232 A7 1.92483 0.00000 0.00001 -0.00002 -0.00002 1.92481 A8 1.90359 0.00000 0.00000 0.00000 0.00000 1.90360 A9 1.95247 -0.00001 0.00000 -0.00003 -0.00003 1.95244 A10 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88280 A11 1.90568 0.00000 -0.00002 0.00002 0.00001 1.90569 A12 1.89290 0.00000 0.00001 0.00004 0.00004 1.89294 A13 1.90794 0.00000 0.00002 0.00002 0.00004 1.90798 A14 1.89613 0.00000 -0.00003 0.00003 0.00000 1.89613 A15 1.95080 0.00000 0.00001 0.00000 0.00001 1.95081 A16 1.87682 0.00000 0.00000 -0.00001 -0.00001 1.87680 A17 1.91544 0.00000 0.00002 -0.00003 -0.00001 1.91543 A18 1.91511 0.00000 -0.00001 0.00000 -0.00002 1.91510 A19 2.17353 0.00000 0.00000 -0.00001 0.00000 2.17353 A20 2.01669 0.00000 0.00000 -0.00001 -0.00001 2.01668 A21 2.09285 0.00000 0.00000 0.00002 0.00001 2.09287 A22 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 A23 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A24 2.02916 0.00000 0.00000 0.00000 0.00000 2.02915 D1 -3.14144 0.00000 0.00000 -0.00009 -0.00009 -3.14153 D2 -0.00591 0.00000 0.00000 0.00004 0.00004 -0.00587 D3 0.00332 0.00000 0.00002 0.00002 0.00004 0.00336 D4 3.13885 0.00000 0.00002 0.00015 0.00017 3.13902 D5 0.07922 0.00000 -0.00008 -0.00025 -0.00033 0.07888 D6 2.14386 0.00000 -0.00007 -0.00028 -0.00035 2.14351 D7 -2.04535 0.00000 -0.00007 -0.00025 -0.00032 -2.04566 D8 -3.06820 0.00000 -0.00008 -0.00013 -0.00021 -3.06841 D9 -1.00355 0.00000 -0.00007 -0.00015 -0.00023 -1.00378 D10 1.09042 0.00000 -0.00007 -0.00012 -0.00019 1.09023 D11 -2.97770 0.00000 0.00006 -0.00004 0.00002 -2.97768 D12 -0.93435 0.00000 0.00005 -0.00003 0.00002 -0.93433 D13 1.18135 0.00000 0.00002 -0.00002 0.00000 1.18135 D14 1.16995 0.00000 0.00006 -0.00001 0.00005 1.17000 D15 -3.06989 0.00000 0.00005 0.00000 0.00005 -3.06984 D16 -0.95419 0.00000 0.00002 0.00001 0.00003 -0.95416 D17 -0.87747 0.00000 0.00006 -0.00004 0.00003 -0.87744 D18 1.16588 0.00000 0.00006 -0.00003 0.00003 1.16591 D19 -3.00161 0.00000 0.00003 -0.00001 0.00001 -3.00159 D20 2.10916 0.00000 -0.00003 0.00004 0.00001 2.10917 D21 -1.01612 0.00000 -0.00003 0.00010 0.00007 -1.01606 D22 -0.01065 0.00000 -0.00007 0.00004 -0.00003 -0.01069 D23 -3.13593 0.00000 -0.00007 0.00010 0.00003 -3.13591 D24 -2.06936 0.00000 -0.00007 0.00008 0.00000 -2.06936 D25 1.08855 0.00000 -0.00007 0.00013 0.00006 1.08861 D26 -3.13178 0.00000 0.00000 0.00004 0.00004 -3.13174 D27 0.01135 0.00000 0.00000 0.00001 0.00001 0.01136 D28 -0.00716 0.00000 -0.00001 -0.00002 -0.00002 -0.00718 D29 3.13596 0.00000 0.00000 -0.00005 -0.00005 3.13591 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.425842D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0735 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.7804 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8446 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3747 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6716 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.0292 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.2984 -DE/DX = 0.0 ! ! A7 A(2,6,7) 110.2846 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.0679 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.8681 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8767 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1872 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4551 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3171 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6404 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7729 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5338 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7468 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7278 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.5342 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5477 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9116 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7763 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9615 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2621 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9914 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.3387 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.1903 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.843 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 4.5387 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 122.8343 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -117.1897 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -175.795 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -57.4994 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 62.4765 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -170.6095 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -53.5345 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 67.6864 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0331 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8919 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6711 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2752 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.7998 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9793 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 120.8457 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -58.2196 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -0.6104 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -179.6758 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -118.5654 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 62.3692 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.4375 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.6502 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4104 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117752 -0.994783 0.228095 2 6 0 1.500153 -0.054375 -0.455508 3 1 0 2.116260 -1.006941 1.302493 4 1 0 2.652390 -1.789194 -0.257052 5 1 0 1.523441 -0.075306 -1.532309 6 6 0 0.726450 1.090900 0.150714 7 1 0 0.817134 1.075702 1.230434 8 1 0 1.143205 2.029028 -0.205876 9 6 0 -0.777147 1.042263 -0.236033 10 1 0 -1.258102 1.962170 0.077475 11 1 0 -0.855739 0.984100 -1.318793 12 6 0 -1.477868 -0.138020 0.389472 13 6 0 -2.509211 -0.048528 1.202488 14 1 0 -1.071042 -1.102329 0.143719 15 1 0 -2.969131 -0.919132 1.630140 16 1 0 -2.938866 0.898405 1.474373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316476 0.000000 3 H 1.074468 2.092257 0.000000 4 H 1.073450 2.092040 1.825250 0.000000 5 H 2.073081 1.077256 3.042282 2.416240 0.000000 6 C 2.508343 1.509231 2.767508 3.488619 2.197225 7 H 2.642574 2.141492 2.455671 3.713275 3.075132 8 H 3.206479 2.128450 3.526914 4.105981 2.516391 9 C 3.570071 2.537100 3.864984 4.447394 2.867402 10 H 4.490284 3.458106 4.658606 5.429235 3.805219 11 H 3.892363 2.715496 4.434880 4.596240 2.613126 12 C 3.699806 3.096708 3.808725 4.494819 3.564412 13 C 4.822201 4.338661 4.724779 5.639352 4.872588 14 H 3.191722 2.840479 3.392750 3.807407 3.255025 15 H 5.277104 5.007218 5.096692 5.993329 5.558447 16 H 5.541367 4.933267 5.405015 6.440743 5.468129 6 7 8 9 10 6 C 0.000000 7 H 1.083628 0.000000 8 H 1.086704 1.754463 0.000000 9 C 1.553300 2.166420 2.159251 0.000000 10 H 2.168622 2.534116 2.418891 1.084359 0.000000 11 H 2.161985 3.050484 2.515201 1.087166 1.751594 12 C 2.535009 2.728988 3.452617 1.508421 2.134582 13 C 3.588039 3.511303 4.431689 2.501841 2.621800 14 H 2.835715 3.080581 3.851039 2.197694 3.070917 15 H 4.459400 4.298248 5.382742 3.483456 3.693277 16 H 3.901752 3.768087 4.556846 2.760292 2.430615 11 12 13 14 15 11 H 0.000000 12 C 2.136438 0.000000 13 C 3.187028 1.316309 0.000000 14 H 2.557045 1.075078 2.073599 0.000000 15 H 4.096940 2.091233 1.073482 2.417798 0.000000 16 H 3.485475 2.094207 1.074806 3.043410 1.824451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275718 -0.969866 0.132885 2 6 0 1.697084 0.135525 -0.287114 3 1 0 2.043074 -1.402507 1.088489 4 1 0 3.007338 -1.486301 -0.458996 5 1 0 1.955886 0.539652 -1.251573 6 6 0 0.659698 0.916478 0.482121 7 1 0 0.515399 0.482960 1.464714 8 1 0 1.010089 1.936434 0.615695 9 6 0 -0.702816 0.958179 -0.262566 10 1 0 -1.362697 1.659578 0.235864 11 1 0 -0.536032 1.326008 -1.271929 12 6 0 -1.352452 -0.402086 -0.317196 13 6 0 -2.537729 -0.683532 0.181378 14 1 0 -0.772759 -1.174077 -0.790249 15 1 0 -2.954570 -1.671190 0.125352 16 1 0 -3.142748 0.061252 0.665586 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0069897 1.9303266 1.6596430 ********************************************************************** 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 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43550 0.50525 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08679 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31551 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53734 1.59664 1.63880 1.66025 Alpha virt. eigenvalues -- 1.73924 1.77061 2.01319 2.08157 2.33004 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195657 0.541972 0.399408 0.395994 -0.041058 -0.078906 2 C 0.541972 5.288893 -0.054379 -0.051577 0.397758 0.270161 3 H 0.399408 -0.054379 0.464954 -0.021370 0.002299 -0.001786 4 H 0.395994 -0.051577 -0.021370 0.466344 -0.002096 0.002579 5 H -0.041058 0.397758 0.002299 -0.002096 0.460401 -0.040628 6 C -0.078906 0.270161 -0.001786 0.002579 -0.040628 5.455932 7 H 0.001849 -0.048853 0.002247 0.000054 0.002209 0.388731 8 H 0.001062 -0.048692 0.000055 -0.000063 -0.000656 0.386850 9 C 0.000613 -0.091467 0.000001 -0.000071 0.000038 0.248873 10 H -0.000048 0.003525 0.000000 0.000001 -0.000037 -0.037510 11 H 0.000181 -0.001453 0.000006 0.000000 0.001977 -0.048714 12 C 0.000110 -0.000169 0.000067 0.000002 0.000154 -0.090465 13 C 0.000054 0.000198 0.000004 0.000000 0.000000 0.000540 14 H 0.001675 0.004260 0.000050 0.000035 0.000078 -0.001727 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000012 7 8 9 10 11 12 1 C 0.001849 0.001062 0.000613 -0.000048 0.000181 0.000110 2 C -0.048853 -0.048692 -0.091467 0.003525 -0.001453 -0.000169 3 H 0.002247 0.000055 0.000001 0.000000 0.000006 0.000067 4 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 5 H 0.002209 -0.000656 0.000038 -0.000037 0.001977 0.000154 6 C 0.388731 0.386850 0.248873 -0.037510 -0.048714 -0.090465 7 H 0.489414 -0.021920 -0.041342 -0.000744 0.003157 -0.000314 8 H -0.021920 0.503832 -0.044838 -0.002192 -0.000457 0.004085 9 C -0.041342 -0.044838 5.462607 0.393964 0.383744 0.265649 10 H -0.000744 -0.002192 0.393964 0.491670 -0.023282 -0.050609 11 H 0.003157 -0.000457 0.383744 -0.023282 0.514254 -0.048371 12 C -0.000314 0.004085 0.265649 -0.050609 -0.048371 5.290723 13 C 0.000863 -0.000026 -0.080362 0.001973 0.000664 0.544566 14 H 0.000339 0.000020 -0.039531 0.002173 -0.000048 0.394987 15 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051774 16 H 0.000046 -0.000001 -0.001840 0.002396 0.000083 -0.054819 13 14 15 16 1 C 0.000054 0.001675 0.000000 0.000000 2 C 0.000198 0.004260 0.000001 -0.000001 3 H 0.000004 0.000050 0.000000 0.000000 4 H 0.000000 0.000035 0.000000 0.000000 5 H 0.000000 0.000078 0.000000 0.000000 6 C 0.000540 -0.001727 -0.000070 0.000012 7 H 0.000863 0.000339 -0.000011 0.000046 8 H -0.000026 0.000020 0.000001 -0.000001 9 C -0.080362 -0.039531 0.002671 -0.001840 10 H 0.001973 0.002173 0.000058 0.002396 11 H 0.000664 -0.000048 -0.000066 0.000083 12 C 0.544566 0.394987 -0.051774 -0.054819 13 C 5.195736 -0.038970 0.396779 0.399797 14 H -0.038970 0.441876 -0.001941 0.002189 15 H 0.396779 -0.001941 0.467844 -0.021971 16 H 0.399797 0.002189 -0.021971 0.472546 Mulliken charges: 1 1 C -0.418560 2 C -0.210177 3 H 0.208445 4 H 0.210167 5 H 0.219560 6 C -0.453872 7 H 0.224274 8 H 0.222940 9 C -0.458709 10 H 0.218664 11 H 0.218325 12 C -0.203821 13 C -0.421817 14 H 0.234537 15 H 0.208480 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000053 2 C 0.009383 6 C -0.006658 9 C -0.021721 12 C 0.030716 13 C -0.011773 Electronic spatial extent (au): = 772.0124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= -0.0517 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0500 YY= -37.4371 ZZ= -39.2190 XY= -0.8897 XZ= -2.1018 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1479 YY= 1.4649 ZZ= -0.3170 XY= -0.8897 XZ= -2.1018 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7519 YYY= -0.4744 ZZZ= -0.0854 XYY= -0.1295 XXY= -4.9246 XXZ= 1.0508 XZZ= 4.0049 YZZ= 0.8153 YYZ= 0.1324 XYZ= -1.8095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7946 YYYY= -212.9141 ZZZZ= -90.0038 XXXY= -11.2146 XXXZ= -30.2933 YYYX= 2.8039 YYYZ= 1.4222 ZZZX= -2.5804 ZZZY= -2.9699 XXYY= -148.5230 XXZZ= -145.8657 YYZZ= -50.9628 XXYZ= 1.3007 YYXZ= 0.0205 ZZXY= -3.3527 N-N= 2.176647437855D+02 E-N=-9.735462665254D+02 KE= 2.312810294992D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|FV611|10-Mar-201 4|0||# opt hf/3-21g geom=connectivity||hexadiene Optimisation - gauche 3||0,1|C,2.1177515365,-0.9947828696,0.2280954388|C,1.5001527945,-0.054 3753449,-0.4555081217|H,2.1162599797,-1.0069406247,1.3024932129|H,2.65 23895969,-1.7891942769,-0.257052072|H,1.5234414198,-0.0753058544,-1.53 23085454|C,0.7264496648,1.0909001311,0.1507142824|H,0.8171343981,1.075 7023388,1.2304337633|H,1.1432047093,2.0290282895,-0.2058764688|C,-0.77 71470796,1.0422625562,-0.2360330166|H,-1.2581019823,1.9621703924,0.077 4746425|H,-0.8557391107,0.9840995157,-1.318793146|C,-1.4778683669,-0.1 380201596,0.3894718056|C,-2.5092106406,-0.0485278554,1.2024877346|H,-1 .0710421959,-1.1023285185,0.1437194895|H,-2.9691312805,-0.9191317203,1 .6301396381|H,-2.9388662131,0.8984054907,1.4743729728||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6926612|RMSD=7.472e-009|RMSF=5.754e-006|Di pole=0.0602517,0.0911514,-0.0775358|Quadrupole=-1.6335757,1.1162105,0. 5173652,-0.9817218,-0.8929948,-0.1639596|PG=C01 [X(C6H10)]||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 16:07:35 2014.