Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3496. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\gauche 3 final.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6551 0.9227 0.48793 C 1.69143 0.13628 -0.27702 C 2.23848 -0.98867 0.13337 C -2.4984 -0.70312 0.19688 C -1.34394 -0.38599 -0.35114 C -0.70278 0.97666 -0.26495 H 1.0117 1.93936 0.62956 H 1.97548 0.55156 -1.22957 H -0.78196 -1.13061 -0.88608 H -1.36779 1.66359 0.24672 H -0.53252 1.3677 -1.26477 H 0.49959 0.48461 1.46673 H 2.96934 -1.51082 -0.45448 H 1.97892 -1.43269 1.07676 H -2.9075 -1.69265 0.12004 H -3.08467 0.01284 0.74463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 estimate D2E/DX2 ! ! R2 R(1,6) 1.5536 estimate D2E/DX2 ! ! R3 R(1,7) 1.0867 estimate D2E/DX2 ! ! R4 R(1,12) 1.0836 estimate D2E/DX2 ! ! R5 R(2,3) 1.3165 estimate D2E/DX2 ! ! R6 R(2,8) 1.0773 estimate D2E/DX2 ! ! R7 R(3,13) 1.0735 estimate D2E/DX2 ! ! R8 R(3,14) 1.0745 estimate D2E/DX2 ! ! R9 R(4,5) 1.3167 estimate D2E/DX2 ! ! R10 R(4,15) 1.0735 estimate D2E/DX2 ! ! R11 R(4,16) 1.0753 estimate D2E/DX2 ! ! R12 R(5,6) 1.5084 estimate D2E/DX2 ! ! R13 R(5,9) 1.0754 estimate D2E/DX2 ! ! R14 R(6,10) 1.0844 estimate D2E/DX2 ! ! R15 R(6,11) 1.087 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8796 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.162 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.2262 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.5116 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.0476 estimate D2E/DX2 ! ! A6 A(7,1,12) 107.9162 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.9323 estimate D2E/DX2 ! ! A8 A(1,2,8) 115.3647 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.701 estimate D2E/DX2 ! ! A10 A(2,3,13) 121.8591 estimate D2E/DX2 ! ! A11 A(2,3,14) 121.7645 estimate D2E/DX2 ! ! A12 A(13,3,14) 116.3762 estimate D2E/DX2 ! ! A13 A(5,4,15) 121.7593 estimate D2E/DX2 ! ! A14 A(5,4,16) 121.983 estimate D2E/DX2 ! ! A15 A(15,4,16) 116.2577 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.505 estimate D2E/DX2 ! ! A17 A(4,5,9) 119.898 estimate D2E/DX2 ! ! A18 A(6,5,9) 115.5829 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.5817 estimate D2E/DX2 ! ! A20 A(1,6,10) 109.229 estimate D2E/DX2 ! ! A21 A(1,6,11) 108.7436 estimate D2E/DX2 ! ! A22 A(5,6,10) 109.7888 estimate D2E/DX2 ! ! A23 A(5,6,11) 109.8164 estimate D2E/DX2 ! ! A24 A(10,6,11) 107.5884 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -115.7526 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 63.7341 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 124.131 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -56.3822 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 5.7649 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -174.7484 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 66.4415 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -171.9871 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -54.8376 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -173.0626 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -51.4911 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 65.6584 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -55.7529 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 65.8186 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -177.0319 estimate D2E/DX2 ! ! D16 D(1,2,3,13) 179.6837 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -0.4693 estimate D2E/DX2 ! ! D18 D(8,2,3,13) 0.2177 estimate D2E/DX2 ! ! D19 D(8,2,3,14) -179.9353 estimate D2E/DX2 ! ! D20 D(15,4,5,6) -179.0715 estimate D2E/DX2 ! ! D21 D(15,4,5,9) -0.4975 estimate D2E/DX2 ! ! D22 D(16,4,5,6) 1.0107 estimate D2E/DX2 ! ! D23 D(16,4,5,9) 179.5846 estimate D2E/DX2 ! ! D24 D(4,5,6,1) 117.0021 estimate D2E/DX2 ! ! D25 D(4,5,6,10) -4.2446 estimate D2E/DX2 ! ! D26 D(4,5,6,11) -122.3442 estimate D2E/DX2 ! ! D27 D(9,5,6,1) -61.6273 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 177.126 estimate D2E/DX2 ! ! D29 D(9,5,6,11) 59.0264 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655101 0.922699 0.487932 2 6 0 1.691433 0.136282 -0.277022 3 6 0 2.238484 -0.988669 0.133368 4 6 0 -2.498400 -0.703124 0.196882 5 6 0 -1.343935 -0.385991 -0.351136 6 6 0 -0.702782 0.976656 -0.264946 7 1 0 1.011703 1.939357 0.629557 8 1 0 1.975481 0.551558 -1.229571 9 1 0 -0.781965 -1.130614 -0.886082 10 1 0 -1.367790 1.663591 0.246724 11 1 0 -0.532515 1.367702 -1.264773 12 1 0 0.499592 0.484607 1.466729 13 1 0 2.969341 -1.510815 -0.454482 14 1 0 1.978924 -1.432694 1.076760 15 1 0 -2.907501 -1.692655 0.120041 16 1 0 -3.084674 0.012841 0.744628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509168 0.000000 3 C 2.507219 1.316511 0.000000 4 C 3.559856 4.299289 4.745908 0.000000 5 C 2.532360 3.080864 3.664928 1.316695 0.000000 6 C 1.553571 2.537448 3.559804 2.501837 1.508414 7 H 1.086654 2.129554 3.213182 4.414832 3.452251 8 H 2.197946 1.077260 2.073421 4.860515 3.559378 9 H 2.858175 2.844939 3.191009 2.074055 1.075379 10 H 2.167762 3.459166 4.478007 2.623377 2.135133 11 H 2.163432 2.727269 3.896886 3.207719 2.137423 12 H 1.083583 2.140673 2.640481 3.465714 2.731514 13 H 3.487957 2.092241 1.073478 5.565324 4.458728 14 H 2.765339 2.092143 1.074485 4.620919 3.765085 15 H 4.434811 4.965164 5.193932 1.073517 2.091438 16 H 3.857415 4.885714 5.450934 1.075337 2.095218 6 7 8 9 10 6 C 0.000000 7 H 2.160183 0.000000 8 H 2.878247 2.512213 0.000000 9 H 2.198333 3.865117 3.248260 0.000000 10 H 1.084399 2.425819 3.820147 3.071485 0.000000 11 H 1.086997 2.509958 2.637684 2.539137 1.752101 12 H 2.164836 1.754826 3.074535 3.128425 2.523001 13 H 4.439361 4.112320 2.417003 3.795145 5.420263 14 H 3.846647 3.536416 3.042438 3.400957 4.634268 15 H 3.483420 5.367614 5.540889 2.417866 3.694745 16 H 2.760722 4.528246 5.458283 3.044532 2.433223 11 12 13 14 15 11 H 0.000000 12 H 3.050608 0.000000 13 H 4.604935 3.711121 0.000000 14 H 4.430838 2.452864 1.825303 0.000000 15 H 4.113885 4.261727 5.907657 4.985984 0.000000 16 H 3.519497 3.686592 6.356925 5.276354 1.824888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655101 0.922699 0.487932 2 6 0 1.691433 0.136282 -0.277022 3 6 0 2.238484 -0.988669 0.133368 4 6 0 -2.498400 -0.703124 0.196882 5 6 0 -1.343935 -0.385991 -0.351136 6 6 0 -0.702782 0.976656 -0.264946 7 1 0 1.011703 1.939357 0.629557 8 1 0 1.975481 0.551558 -1.229571 9 1 0 -0.781965 -1.130614 -0.886082 10 1 0 -1.367790 1.663591 0.246724 11 1 0 -0.532515 1.367702 -1.264773 12 1 0 0.499592 0.484607 1.466729 13 1 0 2.969341 -1.510815 -0.454482 14 1 0 1.978924 -1.432694 1.076760 15 1 0 -2.907501 -1.692655 0.120041 16 1 0 -3.084674 0.012841 0.744628 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8160123 1.9714315 1.6847928 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 217.9904109429 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= 9.74D-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=4722941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692622364 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17324 -11.16847 -11.16826 -11.16783 -11.15853 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04958 -0.97672 -0.86566 Alpha occ. eigenvalues -- -0.76643 -0.74692 -0.65340 -0.63732 -0.59996 Alpha occ. eigenvalues -- -0.59642 -0.54872 -0.52212 -0.50763 -0.47380 Alpha occ. eigenvalues -- -0.46447 -0.36957 -0.35243 Alpha virt. eigenvalues -- 0.18478 0.19566 0.29145 0.30097 0.30561 Alpha virt. eigenvalues -- 0.31019 0.33355 0.36029 0.36352 0.37445 Alpha virt. eigenvalues -- 0.38098 0.38879 0.43624 0.50437 0.52539 Alpha virt. eigenvalues -- 0.59891 0.60606 0.86517 0.87529 0.94227 Alpha virt. eigenvalues -- 0.94854 0.96903 1.01329 1.02889 1.04107 Alpha virt. eigenvalues -- 1.08997 1.10123 1.11535 1.11939 1.14153 Alpha virt. eigenvalues -- 1.17341 1.19458 1.29454 1.31545 1.34777 Alpha virt. eigenvalues -- 1.34901 1.38390 1.39941 1.40429 1.43543 Alpha virt. eigenvalues -- 1.44716 1.53253 1.59806 1.63997 1.65567 Alpha virt. eigenvalues -- 1.74150 1.76937 2.00790 2.08806 2.33310 Alpha virt. eigenvalues -- 2.48585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455437 0.270526 -0.079314 0.000429 -0.091783 0.248766 2 C 0.270526 5.289657 0.541820 0.000189 -0.000678 -0.091324 3 C -0.079314 0.541820 5.195482 0.000061 0.000188 0.000500 4 C 0.000429 0.000189 0.000061 5.196432 0.543886 -0.080768 5 C -0.091783 -0.000678 0.000188 0.543886 5.290594 0.266530 6 C 0.248766 -0.091324 0.000500 -0.080768 0.266530 5.462459 7 H 0.386583 -0.048420 0.001170 -0.000026 0.004130 -0.044781 8 H -0.040481 0.397847 -0.041086 0.000001 0.000151 0.000122 9 H -0.001423 0.004100 0.001586 -0.039176 0.395331 -0.039368 10 H -0.037715 0.003547 -0.000049 0.001867 -0.050345 0.393770 11 H -0.048388 -0.001309 0.000176 0.000961 -0.047910 0.383980 12 H 0.388827 -0.048927 0.001801 0.001028 -0.000298 -0.041684 13 H 0.002584 -0.051580 0.395948 0.000000 0.000004 -0.000072 14 H -0.001815 -0.054322 0.399425 0.000006 0.000087 0.000002 15 H -0.000070 0.000001 0.000001 0.396729 -0.051694 0.002662 16 H 0.000019 -0.000001 0.000000 0.399695 -0.054717 -0.001861 7 8 9 10 11 12 1 C 0.386583 -0.040481 -0.001423 -0.037715 -0.048388 0.388827 2 C -0.048420 0.397847 0.004100 0.003547 -0.001309 -0.048927 3 C 0.001170 -0.041086 0.001586 -0.000049 0.000176 0.001801 4 C -0.000026 0.000001 -0.039176 0.001867 0.000961 0.001028 5 C 0.004130 0.000151 0.395331 -0.050345 -0.047910 -0.000298 6 C -0.044781 0.000122 -0.039368 0.393770 0.383980 -0.041684 7 H 0.504464 -0.000735 0.000012 -0.002091 -0.000523 -0.021915 8 H -0.000735 0.460500 0.000068 -0.000039 0.001856 0.002209 9 H 0.000012 0.000068 0.442185 0.002170 -0.000237 0.000299 10 H -0.002091 -0.000039 0.002170 0.491836 -0.023269 -0.000850 11 H -0.000523 0.001856 -0.000237 -0.023269 0.513961 0.003157 12 H -0.021915 0.002209 0.000299 -0.000850 0.003157 0.489698 13 H -0.000062 -0.002089 0.000035 0.000001 0.000001 0.000056 14 H 0.000054 0.002296 0.000041 -0.000001 0.000006 0.002254 15 H 0.000001 0.000000 -0.001950 0.000056 -0.000065 -0.000012 16 H -0.000002 0.000000 0.002188 0.002382 0.000072 0.000058 13 14 15 16 1 C 0.002584 -0.001815 -0.000070 0.000019 2 C -0.051580 -0.054322 0.000001 -0.000001 3 C 0.395948 0.399425 0.000001 0.000000 4 C 0.000000 0.000006 0.396729 0.399695 5 C 0.000004 0.000087 -0.051694 -0.054717 6 C -0.000072 0.000002 0.002662 -0.001861 7 H -0.000062 0.000054 0.000001 -0.000002 8 H -0.002089 0.002296 0.000000 0.000000 9 H 0.000035 0.000041 -0.001950 0.002188 10 H 0.000001 -0.000001 0.000056 0.002382 11 H 0.000001 0.000006 -0.000065 0.000072 12 H 0.000056 0.002254 -0.000012 0.000058 13 H 0.466636 -0.021377 0.000000 0.000000 14 H -0.021377 0.464670 0.000000 0.000000 15 H 0.000000 0.000000 0.467835 -0.021985 16 H 0.000000 0.000000 -0.021985 0.472717 Mulliken charges: 1 1 C -0.452181 2 C -0.211124 3 C -0.417709 4 C -0.421314 5 C -0.203476 6 C -0.458935 7 H 0.222142 8 H 0.219379 9 H 0.234140 10 H 0.218730 11 H 0.217530 12 H 0.224301 13 H 0.209917 14 H 0.208675 15 H 0.208489 16 H 0.201436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005738 2 C 0.008256 3 C 0.000883 4 C -0.011389 5 C 0.030664 6 C -0.022675 Electronic spatial extent (au): = 763.8987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1545 Y= 0.2922 Z= -0.0515 Tot= 0.3345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1934 YY= -37.4210 ZZ= -39.0941 XY= -0.7628 XZ= -2.2482 YZ= -0.1110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2905 YY= 1.4818 ZZ= -0.1913 XY= -0.7628 XZ= -2.2482 YZ= -0.1110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0296 YYY= -0.5579 ZZZ= -0.0696 XYY= 0.0376 XXY= -4.8981 XXZ= 1.1660 XZZ= 3.4725 YZZ= 0.7219 YYZ= 0.0498 XYZ= -1.8343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -755.1079 YYYY= -217.2005 ZZZZ= -91.8067 XXXY= -9.5594 XXXZ= -31.4679 YYYX= 2.6921 YYYZ= 1.4359 ZZZX= -2.9765 ZZZY= -2.7362 XXYY= -146.3303 XXZZ= -142.5387 YYZZ= -51.7583 XXYZ= 1.4815 YYXZ= 0.0820 ZZXY= -3.0552 N-N= 2.179904109429D+02 E-N=-9.742022530961D+02 KE= 2.312791921199D+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 0.000028712 -0.000048501 0.000014429 2 6 0.000061409 -0.000037737 -0.000015353 3 6 0.000128573 0.000110876 -0.000051171 4 6 0.000141675 0.000325016 -0.000209391 5 6 -0.000389025 -0.000291046 0.000256416 6 6 0.000015683 -0.000061772 0.000016681 7 1 -0.000001727 -0.000009607 0.000003493 8 1 -0.000007359 -0.000011437 0.000015907 9 1 -0.000233099 0.000198062 0.000237378 10 1 0.000013875 -0.000021689 -0.000016577 11 1 -0.000005325 -0.000021008 0.000027440 12 1 0.000006917 -0.000002656 -0.000006117 13 1 0.000002725 0.000019474 -0.000000005 14 1 0.000024059 0.000020540 -0.000025129 15 1 -0.000022568 0.000032601 0.000006999 16 1 0.000235475 -0.000201115 -0.000255001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389025 RMS 0.000131753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691281 RMS 0.000169881 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 0.00645 0.00655 0.01713 0.01719 Eigenvalues --- 0.03191 0.03191 0.03193 0.03193 0.04159 Eigenvalues --- 0.04179 0.05431 0.05441 0.09145 0.09171 Eigenvalues --- 0.12705 0.12727 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21978 Eigenvalues --- 0.22000 0.22001 0.27350 0.31434 0.31510 Eigenvalues --- 0.35162 0.35202 0.35468 0.35565 0.36327 Eigenvalues --- 0.36558 0.36564 0.36669 0.36789 0.36794 Eigenvalues --- 0.62762 0.62809 RFO step: Lambda=-5.63512871D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03481338 RMS(Int)= 0.00029412 Iteration 2 RMS(Cart)= 0.00044721 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85192 0.00013 0.00000 0.00041 0.00041 2.85233 R2 2.93582 0.00018 0.00000 0.00066 0.00066 2.93648 R3 2.05348 -0.00001 0.00000 -0.00003 -0.00003 2.05345 R4 2.04767 -0.00001 0.00000 -0.00002 -0.00002 2.04766 R5 2.48784 -0.00009 0.00000 -0.00014 -0.00014 2.48770 R6 2.03573 -0.00002 0.00000 -0.00006 -0.00006 2.03567 R7 2.02858 -0.00001 0.00000 -0.00002 -0.00002 2.02856 R8 2.03048 -0.00004 0.00000 -0.00010 -0.00010 2.03038 R9 2.48819 -0.00054 0.00000 -0.00086 -0.00086 2.48733 R10 2.02865 -0.00002 0.00000 -0.00006 -0.00006 2.02859 R11 2.03209 -0.00039 0.00000 -0.00107 -0.00107 2.03102 R12 2.85049 0.00005 0.00000 0.00017 0.00017 2.85066 R13 2.03217 -0.00038 0.00000 -0.00103 -0.00103 2.03114 R14 2.04922 -0.00003 0.00000 -0.00008 -0.00008 2.04913 R15 2.05413 -0.00003 0.00000 -0.00010 -0.00010 2.05403 A1 1.95267 0.00023 0.00000 0.00115 0.00115 1.95382 A2 1.90524 -0.00017 0.00000 -0.00262 -0.00262 1.90262 A3 1.92381 0.00003 0.00000 0.00204 0.00204 1.92585 A4 1.89388 -0.00013 0.00000 -0.00206 -0.00206 1.89182 A5 1.90324 0.00001 0.00000 0.00161 0.00161 1.90485 A6 1.88349 0.00003 0.00000 -0.00025 -0.00024 1.88325 A7 2.18048 0.00026 0.00000 0.00119 0.00119 2.18167 A8 2.01349 -0.00013 0.00000 -0.00057 -0.00058 2.01292 A9 2.08918 -0.00013 0.00000 -0.00059 -0.00059 2.08859 A10 2.12684 -0.00002 0.00000 -0.00013 -0.00013 2.12671 A11 2.12519 0.00002 0.00000 0.00009 0.00009 2.12529 A12 2.03115 0.00001 0.00000 0.00004 0.00004 2.03119 A13 2.12510 0.00009 0.00000 0.00054 0.00054 2.12564 A14 2.12900 -0.00011 0.00000 -0.00069 -0.00070 2.12831 A15 2.02908 0.00002 0.00000 0.00015 0.00015 2.02923 A16 2.17302 -0.00010 0.00000 -0.00045 -0.00045 2.17257 A17 2.09262 -0.00002 0.00000 -0.00019 -0.00020 2.09242 A18 2.01730 0.00013 0.00000 0.00075 0.00075 2.01805 A19 1.94747 0.00069 0.00000 0.00344 0.00344 1.95091 A20 1.90641 -0.00008 0.00000 0.00009 0.00009 1.90649 A21 1.89793 -0.00030 0.00000 -0.00152 -0.00152 1.89641 A22 1.91618 -0.00032 0.00000 -0.00177 -0.00177 1.91440 A23 1.91666 -0.00010 0.00000 0.00020 0.00020 1.91686 A24 1.87777 0.00009 0.00000 -0.00058 -0.00058 1.87719 D1 -2.02026 -0.00020 0.00000 -0.01366 -0.01366 -2.03392 D2 1.11237 -0.00013 0.00000 -0.00989 -0.00989 1.10248 D3 2.16650 -0.00006 0.00000 -0.01007 -0.01008 2.15642 D4 -0.98406 0.00000 0.00000 -0.00631 -0.00631 -0.99036 D5 0.10062 -0.00001 0.00000 -0.00940 -0.00940 0.09122 D6 -3.04993 0.00005 0.00000 -0.00563 -0.00563 -3.05557 D7 1.15962 0.00025 0.00000 0.04012 0.04012 1.19975 D8 -3.00174 0.00024 0.00000 0.04020 0.04020 -2.96154 D9 -0.95710 0.00013 0.00000 0.03869 0.03869 -0.91840 D10 -3.02051 0.00009 0.00000 0.03622 0.03622 -2.98429 D11 -0.89869 0.00008 0.00000 0.03629 0.03629 -0.86239 D12 1.14595 -0.00003 0.00000 0.03479 0.03479 1.18074 D13 -0.97307 0.00005 0.00000 0.03567 0.03566 -0.93741 D14 1.14875 0.00004 0.00000 0.03574 0.03574 1.18449 D15 -3.08979 -0.00006 0.00000 0.03423 0.03423 -3.05556 D16 3.13607 0.00004 0.00000 0.00228 0.00228 3.13836 D17 -0.00819 0.00002 0.00000 0.00150 0.00150 -0.00669 D18 0.00380 -0.00002 0.00000 -0.00163 -0.00163 0.00217 D19 -3.14046 -0.00005 0.00000 -0.00242 -0.00242 3.14030 D20 -3.12539 -0.00006 0.00000 -0.00317 -0.00317 -3.12856 D21 -0.00868 0.00004 0.00000 0.00246 0.00246 -0.00623 D22 0.01764 0.00000 0.00000 -0.00141 -0.00141 0.01623 D23 3.13434 0.00009 0.00000 0.00421 0.00421 3.13856 D24 2.04207 0.00021 0.00000 0.02076 0.02076 2.06283 D25 -0.07408 0.00007 0.00000 0.01958 0.01958 -0.05450 D26 -2.13531 0.00021 0.00000 0.02123 0.02123 -2.11408 D27 -1.07560 0.00012 0.00000 0.01536 0.01536 -1.06024 D28 3.09143 -0.00002 0.00000 0.01418 0.01418 3.10562 D29 1.03020 0.00012 0.00000 0.01583 0.01583 1.04604 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.084867 0.001800 NO RMS Displacement 0.034723 0.001200 NO Predicted change in Energy=-2.859809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653640 0.905381 0.494126 2 6 0 1.703356 0.143494 -0.277800 3 6 0 2.271059 -0.975030 0.121725 4 6 0 -2.529459 -0.684129 0.193977 5 6 0 -1.358596 -0.396436 -0.334039 6 6 0 -0.700847 0.959390 -0.265555 7 1 0 0.999320 1.923476 0.651531 8 1 0 1.981828 0.573958 -1.225206 9 1 0 -0.797751 -1.160083 -0.841547 10 1 0 -1.361405 1.661182 0.231410 11 1 0 -0.521337 1.333264 -1.270268 12 1 0 0.498015 0.452436 1.466112 13 1 0 3.012038 -1.477295 -0.470738 14 1 0 2.019716 -1.433041 1.060585 15 1 0 -2.952410 -1.668666 0.129406 16 1 0 -3.116670 0.052834 0.710888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509386 0.000000 3 C 2.508122 1.316437 0.000000 4 C 3.570539 4.338693 4.809867 0.000000 5 C 2.535681 3.109700 3.703632 1.316240 0.000000 6 C 1.553920 2.538903 3.567099 2.501229 1.508505 7 H 1.086641 2.127829 3.209261 4.411489 3.451536 8 H 2.197733 1.077230 2.072979 4.893728 3.590860 9 H 2.855994 2.876223 3.221760 2.073078 1.074834 10 H 2.168101 3.457663 4.489593 2.620350 2.133901 11 H 2.162577 2.711052 3.881152 3.201006 2.137613 12 H 1.083575 2.142317 2.643620 3.475012 2.721788 13 H 3.488574 2.092088 1.073467 5.637299 4.504373 14 H 2.766814 2.092086 1.074432 4.691149 3.799016 15 H 4.445485 5.012574 5.269329 1.073485 2.091315 16 H 3.871571 4.921217 5.516453 1.074770 2.093930 6 7 8 9 10 6 C 0.000000 7 H 2.158952 0.000000 8 H 2.875106 2.511705 0.000000 9 H 2.198482 3.868731 3.298508 0.000000 10 H 1.084354 2.412120 3.805391 3.070583 0.000000 11 H 1.086947 2.520726 2.616183 2.544991 1.751651 12 H 2.166320 1.754653 3.075657 3.099116 2.538306 13 H 4.445790 4.108012 2.416235 3.840913 5.428633 14 H 3.857958 3.531960 3.042092 3.410387 4.657653 15 H 3.483133 5.365843 5.586685 2.417429 3.691828 16 H 2.758893 4.521526 5.478569 3.042796 2.428505 11 12 13 14 15 11 H 0.000000 12 H 3.050035 0.000000 13 H 4.585109 3.714238 0.000000 14 H 4.420664 2.456635 1.825270 0.000000 15 H 4.108624 4.265125 5.997619 5.064055 0.000000 16 H 3.507169 3.714296 6.426399 5.358412 1.824464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652637 0.907601 0.491714 2 6 0 1.703939 0.143467 -0.275822 3 6 0 2.271065 -0.973700 0.128294 4 6 0 -2.529629 -0.683380 0.190530 5 6 0 -1.357813 -0.397151 -0.336167 6 6 0 -0.700415 0.958994 -0.270699 7 1 0 0.997854 1.926243 0.646572 8 1 0 1.984137 0.570997 -1.224047 9 1 0 -0.795884 -1.162296 -0.840208 10 1 0 -1.362028 1.662234 0.222804 11 1 0 -0.519061 1.329737 -1.276241 12 1 0 0.495243 0.457688 1.464823 13 1 0 3.013247 -1.477701 -0.461182 14 1 0 2.018017 -1.428800 1.068111 15 1 0 -2.952297 -1.668186 0.128254 16 1 0 -3.117939 0.055106 0.704008 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9853634 1.9322863 1.6634866 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 217.6582083293 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\yhl211\year 3\phy computational\gauche 3 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001136 0.000335 -0.000259 Ang= 0.14 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=4722886. 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) = -231.692639311 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 0.000031368 0.000149339 -0.000259388 2 6 -0.000244721 -0.000168575 0.000113448 3 6 0.000030087 -0.000037477 0.000000715 4 6 -0.000182521 0.000025111 -0.000154207 5 6 0.000235249 0.000129576 -0.000104851 6 6 0.000009727 0.000038115 0.000227116 7 1 0.000032550 0.000040236 0.000082931 8 1 -0.000125252 -0.000015784 -0.000029935 9 1 0.000285508 -0.000149930 0.000067100 10 1 -0.000013094 0.000003283 0.000037449 11 1 -0.000106611 0.000009131 -0.000037866 12 1 0.000058200 0.000000052 -0.000032804 13 1 0.000001869 0.000012081 0.000009508 14 1 -0.000018441 -0.000037267 0.000000279 15 1 0.000009998 0.000003954 0.000008363 16 1 -0.000003915 -0.000001845 0.000072142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285508 RMS 0.000106969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548506 RMS 0.000141201 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= -1.69D-05 DEPred=-2.86D-05 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D-01 3.6593D-01 Trust test= 5.93D-01 RLast= 1.22D-01 DXMaxT set to 3.66D-01 ITU= 1 0 Eigenvalues --- 0.00333 0.00501 0.00655 0.01713 0.01738 Eigenvalues --- 0.03191 0.03192 0.03193 0.03205 0.04103 Eigenvalues --- 0.04576 0.05436 0.05497 0.09171 0.09181 Eigenvalues --- 0.12698 0.12804 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.21729 0.21988 Eigenvalues --- 0.22000 0.24247 0.27659 0.31473 0.31653 Eigenvalues --- 0.35163 0.35208 0.35471 0.35566 0.36326 Eigenvalues --- 0.36511 0.36668 0.36788 0.36793 0.36874 Eigenvalues --- 0.62773 0.62867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.09253381D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71832 0.28168 Iteration 1 RMS(Cart)= 0.01171677 RMS(Int)= 0.00004960 Iteration 2 RMS(Cart)= 0.00007167 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85233 -0.00017 -0.00012 -0.00014 -0.00026 2.85207 R2 2.93648 -0.00026 -0.00019 -0.00028 -0.00047 2.93601 R3 2.05345 0.00006 0.00001 0.00011 0.00011 2.05357 R4 2.04766 -0.00004 0.00000 -0.00009 -0.00008 2.04758 R5 2.48770 0.00006 0.00004 -0.00001 0.00003 2.48773 R6 2.03567 -0.00001 0.00002 -0.00006 -0.00004 2.03563 R7 2.02856 -0.00001 0.00001 -0.00003 -0.00003 2.02853 R8 2.03038 0.00002 0.00003 -0.00002 0.00001 2.03039 R9 2.48733 0.00012 0.00024 -0.00038 -0.00013 2.48720 R10 2.02859 -0.00001 0.00002 -0.00005 -0.00003 2.02856 R11 2.03102 0.00004 0.00030 -0.00057 -0.00027 2.03075 R12 2.85066 -0.00015 -0.00005 -0.00024 -0.00029 2.85037 R13 2.03114 0.00022 0.00029 -0.00018 0.00011 2.03125 R14 2.04913 0.00003 0.00002 0.00000 0.00003 2.04916 R15 2.05403 0.00002 0.00003 -0.00002 0.00001 2.05404 A1 1.95382 -0.00055 -0.00032 -0.00123 -0.00155 1.95227 A2 1.90262 0.00027 0.00074 0.00032 0.00105 1.90367 A3 1.92585 0.00002 -0.00057 -0.00006 -0.00063 1.92521 A4 1.89182 0.00017 0.00058 0.00011 0.00069 1.89251 A5 1.90485 0.00020 -0.00045 0.00096 0.00051 1.90536 A6 1.88325 -0.00010 0.00007 -0.00006 0.00000 1.88325 A7 2.18167 0.00007 -0.00033 0.00093 0.00059 2.18226 A8 2.01292 -0.00010 0.00016 -0.00075 -0.00059 2.01233 A9 2.08859 0.00003 0.00017 -0.00017 -0.00001 2.08858 A10 2.12671 -0.00001 0.00004 -0.00014 -0.00010 2.12661 A11 2.12529 0.00002 -0.00003 0.00016 0.00013 2.12541 A12 2.03119 -0.00001 -0.00001 -0.00002 -0.00003 2.03116 A13 2.12564 -0.00001 -0.00015 0.00026 0.00011 2.12575 A14 2.12831 0.00002 0.00020 -0.00031 -0.00011 2.12820 A15 2.02923 -0.00001 -0.00004 0.00005 0.00001 2.02923 A16 2.17257 0.00007 0.00013 -0.00006 0.00007 2.17264 A17 2.09242 0.00007 0.00006 0.00021 0.00027 2.09269 A18 2.01805 -0.00013 -0.00021 -0.00012 -0.00033 2.01772 A19 1.95091 -0.00048 -0.00097 0.00035 -0.00062 1.95029 A20 1.90649 0.00021 -0.00002 0.00172 0.00170 1.90819 A21 1.89641 0.00013 0.00043 -0.00133 -0.00090 1.89551 A22 1.91440 0.00024 0.00050 0.00076 0.00126 1.91566 A23 1.91686 0.00000 -0.00006 -0.00136 -0.00142 1.91544 A24 1.87719 -0.00008 0.00016 -0.00017 0.00000 1.87719 D1 -2.03392 0.00006 0.00385 -0.00794 -0.00410 -2.03802 D2 1.10248 0.00002 0.00279 -0.00751 -0.00473 1.09775 D3 2.15642 0.00000 0.00284 -0.00751 -0.00468 2.15174 D4 -0.99036 -0.00004 0.00178 -0.00709 -0.00531 -0.99567 D5 0.09122 -0.00005 0.00265 -0.00759 -0.00495 0.08627 D6 -3.05557 -0.00010 0.00159 -0.00717 -0.00558 -3.06114 D7 1.19975 -0.00030 -0.01130 -0.00377 -0.01507 1.18467 D8 -2.96154 -0.00018 -0.01132 -0.00140 -0.01273 -2.97427 D9 -0.91840 -0.00008 -0.01090 -0.00139 -0.01229 -0.93070 D10 -2.98429 -0.00018 -0.01020 -0.00407 -0.01427 -2.99856 D11 -0.86239 -0.00006 -0.01022 -0.00170 -0.01192 -0.87432 D12 1.18074 0.00004 -0.00980 -0.00169 -0.01149 1.16925 D13 -0.93741 -0.00009 -0.01005 -0.00355 -0.01359 -0.95100 D14 1.18449 0.00003 -0.01007 -0.00118 -0.01125 1.17324 D15 -3.05556 0.00012 -0.00964 -0.00117 -0.01082 -3.06637 D16 3.13836 -0.00001 -0.00064 0.00065 0.00001 3.13836 D17 -0.00669 0.00001 -0.00042 0.00058 0.00016 -0.00653 D18 0.00217 0.00003 0.00046 0.00021 0.00067 0.00283 D19 3.14030 0.00005 0.00068 0.00014 0.00082 3.14112 D20 -3.12856 0.00002 0.00089 -0.00118 -0.00029 -3.12885 D21 -0.00623 0.00000 -0.00069 0.00117 0.00048 -0.00575 D22 0.01623 -0.00004 0.00040 -0.00151 -0.00111 0.01511 D23 3.13856 -0.00007 -0.00119 0.00084 -0.00035 3.13821 D24 2.06283 0.00017 -0.00585 0.02455 0.01871 2.08153 D25 -0.05450 0.00007 -0.00552 0.02162 0.01610 -0.03840 D26 -2.11408 0.00002 -0.00598 0.02219 0.01621 -2.09787 D27 -1.06024 0.00019 -0.00433 0.02229 0.01797 -1.04227 D28 3.10562 0.00009 -0.00400 0.01936 0.01537 3.12098 D29 1.04604 0.00004 -0.00446 0.01993 0.01547 1.06150 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.029517 0.001800 NO RMS Displacement 0.011719 0.001200 NO Predicted change in Energy=-1.199864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657089 0.909580 0.494334 2 6 0 1.697866 0.138980 -0.280771 3 6 0 2.267894 -0.976996 0.122600 4 6 0 -2.528909 -0.686647 0.185367 5 6 0 -1.353500 -0.395366 -0.330258 6 6 0 -0.701754 0.962940 -0.257060 7 1 0 1.007194 1.927400 0.643961 8 1 0 1.967045 0.560588 -1.234797 9 1 0 -0.784251 -1.157405 -0.830905 10 1 0 -1.362820 1.660125 0.245713 11 1 0 -0.528222 1.341585 -1.261042 12 1 0 0.506966 0.462215 1.469715 13 1 0 3.002164 -1.485353 -0.472986 14 1 0 2.025251 -1.426787 1.067707 15 1 0 -2.947534 -1.672808 0.117763 16 1 0 -3.123984 0.048683 0.695268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509248 0.000000 3 C 2.508395 1.316451 0.000000 4 C 3.576868 4.331810 4.805993 0.000000 5 C 2.534818 3.098195 3.695655 1.316169 0.000000 6 C 1.553671 2.537253 3.567395 2.501074 1.508352 7 H 1.086701 2.128521 3.208846 4.421264 3.452132 8 H 2.197197 1.077207 2.072969 4.877096 3.571842 9 H 2.847129 2.853799 3.202703 2.073223 1.074893 10 H 2.169139 3.458160 4.489059 2.621211 2.134684 11 H 2.161697 2.713422 3.886971 3.195086 2.136455 12 H 1.083532 2.141711 2.643277 3.490841 2.727028 13 H 3.488666 2.092032 1.073454 5.627090 4.492244 14 H 2.767532 2.092176 1.074437 4.697522 3.799223 15 H 4.450150 5.002114 5.261641 1.073467 2.091297 16 H 3.883044 4.920472 5.518361 1.074626 2.093680 6 7 8 9 10 6 C 0.000000 7 H 2.159288 0.000000 8 H 2.870601 2.513806 0.000000 9 H 2.198173 3.860119 3.268678 0.000000 10 H 1.084369 2.418058 3.806428 3.071209 0.000000 11 H 1.086953 2.515893 2.614766 2.548630 1.751666 12 H 2.166445 1.754669 3.075044 3.095684 2.535601 13 H 4.445197 4.107841 2.416134 3.817407 5.428043 14 H 3.860358 3.530803 3.042133 3.401558 4.656579 15 H 3.482985 5.373849 5.565120 2.417727 3.692714 16 H 2.758621 4.538594 5.468617 3.042729 2.429104 11 12 13 14 15 11 H 0.000000 12 H 3.049908 0.000000 13 H 4.590886 3.713910 0.000000 14 H 4.427999 2.456650 1.825246 0.000000 15 H 4.103747 4.280148 5.981892 5.068679 0.000000 16 H 3.498103 3.735582 6.422443 5.369389 1.824329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656135 0.914460 0.486796 2 6 0 1.698160 0.138541 -0.281295 3 6 0 2.268590 -0.973840 0.131330 4 6 0 -2.528469 -0.686371 0.187430 5 6 0 -1.352788 -0.398315 -0.329386 6 6 0 -0.702053 0.960979 -0.266236 7 1 0 1.005396 1.933666 0.628763 8 1 0 1.967924 0.552851 -1.238348 9 1 0 -0.782550 -1.163853 -0.823525 10 1 0 -1.364065 1.661619 0.230453 11 1 0 -0.527859 1.331868 -1.272995 12 1 0 0.505424 0.474646 1.465515 13 1 0 3.003761 -1.486333 -0.459583 14 1 0 2.025389 -1.416383 1.079709 15 1 0 -2.946347 -1.673325 0.127171 16 1 0 -3.124523 0.052513 0.691009 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9699532 1.9375479 1.6651765 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 217.7251868176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\gauche 3 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001826 -0.000387 -0.000137 Ang= 0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692655396 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 -0.000086808 0.000057620 -0.000104908 2 6 -0.000011867 -0.000009113 0.000034505 3 6 0.000007372 0.000009432 0.000023564 4 6 -0.000169188 -0.000086503 -0.000082986 5 6 0.000042329 0.000098521 0.000002534 6 6 0.000166820 -0.000043124 -0.000043680 7 1 0.000032870 -0.000019480 0.000036763 8 1 -0.000035356 -0.000006689 -0.000049785 9 1 0.000185699 -0.000078321 0.000073972 10 1 0.000042762 -0.000045563 0.000064348 11 1 -0.000083802 0.000097299 -0.000090063 12 1 0.000006162 -0.000013562 0.000028500 13 1 0.000001490 0.000004269 0.000000277 14 1 -0.000012033 -0.000018586 0.000009464 15 1 -0.000014952 -0.000001486 -0.000040928 16 1 -0.000071496 0.000055286 0.000138422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185699 RMS 0.000068656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241216 RMS 0.000055895 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= -1.61D-05 DEPred=-1.20D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 6.1541D-01 1.7176D-01 Trust test= 1.34D+00 RLast= 5.73D-02 DXMaxT set to 3.66D-01 ITU= 1 1 0 Eigenvalues --- 0.00231 0.00359 0.00650 0.01714 0.01736 Eigenvalues --- 0.03190 0.03193 0.03196 0.03216 0.04225 Eigenvalues --- 0.04780 0.05437 0.05551 0.09152 0.09178 Eigenvalues --- 0.12751 0.12790 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16072 0.21801 0.21989 Eigenvalues --- 0.22240 0.24334 0.27503 0.31465 0.31743 Eigenvalues --- 0.35186 0.35254 0.35483 0.35608 0.36338 Eigenvalues --- 0.36667 0.36679 0.36789 0.36794 0.36960 Eigenvalues --- 0.62823 0.63388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.60633447D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78221 -0.58812 -0.19409 Iteration 1 RMS(Cart)= 0.01322721 RMS(Int)= 0.00007854 Iteration 2 RMS(Cart)= 0.00011547 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85207 -0.00003 -0.00012 0.00000 -0.00012 2.85194 R2 2.93601 -0.00010 -0.00024 -0.00030 -0.00054 2.93548 R3 2.05357 0.00000 0.00008 -0.00008 0.00000 2.05357 R4 2.04758 0.00003 -0.00007 0.00020 0.00013 2.04771 R5 2.48773 0.00001 -0.00001 0.00001 0.00000 2.48773 R6 2.03563 0.00003 -0.00004 0.00018 0.00013 2.03576 R7 2.02853 0.00000 -0.00002 0.00001 -0.00002 2.02852 R8 2.03039 0.00002 -0.00001 0.00008 0.00006 2.03045 R9 2.48720 0.00024 -0.00027 0.00066 0.00039 2.48759 R10 2.02856 0.00001 -0.00004 0.00006 0.00002 2.02858 R11 2.03075 0.00014 -0.00042 0.00073 0.00031 2.03105 R12 2.85037 0.00002 -0.00019 0.00029 0.00010 2.85047 R13 2.03125 0.00012 -0.00011 0.00040 0.00029 2.03154 R14 2.04916 -0.00003 0.00001 -0.00016 -0.00015 2.04901 R15 2.05404 0.00010 -0.00001 0.00051 0.00050 2.05455 A1 1.95227 -0.00007 -0.00099 0.00048 -0.00051 1.95176 A2 1.90367 0.00002 0.00032 -0.00035 -0.00004 1.90364 A3 1.92521 -0.00001 -0.00010 -0.00015 -0.00025 1.92497 A4 1.89251 0.00005 0.00014 0.00038 0.00051 1.89303 A5 1.90536 0.00003 0.00071 -0.00008 0.00063 1.90599 A6 1.88325 -0.00002 -0.00004 -0.00029 -0.00034 1.88291 A7 2.18226 -0.00003 0.00070 -0.00046 0.00024 2.18250 A8 2.01233 0.00001 -0.00057 0.00027 -0.00030 2.01203 A9 2.08858 0.00003 -0.00012 0.00018 0.00006 2.08864 A10 2.12661 -0.00001 -0.00010 -0.00003 -0.00014 2.12647 A11 2.12541 0.00001 0.00012 0.00002 0.00014 2.12556 A12 2.03116 0.00000 -0.00002 0.00001 -0.00001 2.03115 A13 2.12575 -0.00004 0.00019 -0.00040 -0.00021 2.12554 A14 2.12820 0.00005 -0.00022 0.00059 0.00036 2.12856 A15 2.02923 -0.00002 0.00003 -0.00019 -0.00015 2.02908 A16 2.17264 0.00011 -0.00003 0.00084 0.00080 2.17344 A17 2.09269 0.00002 0.00017 0.00017 0.00034 2.09303 A18 2.01772 -0.00013 -0.00011 -0.00101 -0.00112 2.01660 A19 1.95029 -0.00007 0.00018 0.00017 0.00035 1.95064 A20 1.90819 -0.00001 0.00135 -0.00139 -0.00005 1.90815 A21 1.89551 0.00006 -0.00100 0.00135 0.00035 1.89586 A22 1.91566 0.00003 0.00064 -0.00102 -0.00038 1.91528 A23 1.91544 0.00001 -0.00107 0.00111 0.00004 1.91548 A24 1.87719 -0.00002 -0.00012 -0.00021 -0.00033 1.87686 D1 -2.03802 0.00001 -0.00586 -0.00202 -0.00788 -2.04590 D2 1.09775 -0.00001 -0.00562 -0.00262 -0.00824 1.08951 D3 2.15174 -0.00003 -0.00561 -0.00256 -0.00817 2.14357 D4 -0.99567 -0.00004 -0.00538 -0.00316 -0.00854 -1.00421 D5 0.08627 -0.00001 -0.00569 -0.00190 -0.00759 0.07868 D6 -3.06114 -0.00002 -0.00546 -0.00250 -0.00796 -3.06910 D7 1.18467 -0.00003 -0.00400 0.00075 -0.00325 1.18142 D8 -2.97427 -0.00004 -0.00215 -0.00138 -0.00353 -2.97780 D9 -0.93070 -0.00003 -0.00211 -0.00165 -0.00375 -0.93445 D10 -2.99856 -0.00001 -0.00413 0.00086 -0.00327 -3.00183 D11 -0.87432 -0.00002 -0.00228 -0.00127 -0.00355 -0.87787 D12 1.16925 -0.00001 -0.00224 -0.00154 -0.00378 1.16548 D13 -0.95100 0.00001 -0.00371 0.00067 -0.00304 -0.95404 D14 1.17324 -0.00001 -0.00186 -0.00145 -0.00332 1.16992 D15 -3.06637 0.00000 -0.00182 -0.00173 -0.00354 -3.06991 D16 3.13836 0.00000 0.00045 -0.00029 0.00016 3.13852 D17 -0.00653 0.00001 0.00042 0.00006 0.00048 -0.00605 D18 0.00283 0.00001 0.00020 0.00033 0.00054 0.00337 D19 3.14112 0.00002 0.00017 0.00069 0.00086 -3.14120 D20 -3.12885 -0.00003 -0.00084 -0.00175 -0.00259 -3.13144 D21 -0.00575 -0.00004 0.00085 -0.00249 -0.00164 -0.00739 D22 0.01511 -0.00006 -0.00115 -0.00270 -0.00385 0.01127 D23 3.13821 -0.00007 0.00054 -0.00344 -0.00289 3.13531 D24 2.08153 0.00003 0.01866 0.00676 0.02542 2.10695 D25 -0.03840 0.00006 0.01640 0.00911 0.02550 -0.01289 D26 -2.09787 0.00007 0.01680 0.00931 0.02611 -2.07176 D27 -1.04227 0.00004 0.01704 0.00746 0.02449 -1.01778 D28 3.12098 0.00007 0.01477 0.00980 0.02458 -3.13763 D29 1.06150 0.00007 0.01517 0.01001 0.02518 1.08669 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.047878 0.001800 NO RMS Displacement 0.013223 0.001200 NO Predicted change in Energy=-5.405528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660433 0.908852 0.495235 2 6 0 1.696365 0.136506 -0.284485 3 6 0 2.274098 -0.974848 0.120678 4 6 0 -2.537743 -0.683948 0.175371 5 6 0 -1.352976 -0.396945 -0.321421 6 6 0 -0.701892 0.961791 -0.249266 7 1 0 1.012256 1.926520 0.641854 8 1 0 1.954633 0.552633 -1.243998 9 1 0 -0.774602 -1.162979 -0.805569 10 1 0 -1.361236 1.657316 0.257877 11 1 0 -0.534096 1.342559 -1.253710 12 1 0 0.515685 0.462831 1.472120 13 1 0 3.004462 -1.484425 -0.478640 14 1 0 2.041866 -1.419601 1.070810 15 1 0 -2.955744 -1.670328 0.106917 16 1 0 -3.141014 0.054800 0.670834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509184 0.000000 3 C 2.508492 1.316450 0.000000 4 C 3.587151 4.337312 4.820936 0.000000 5 C 2.534926 3.095870 3.699336 1.316376 0.000000 6 C 1.553388 2.536527 3.569866 2.501824 1.508403 7 H 1.086704 2.128441 3.206526 4.431099 3.452638 8 H 2.196993 1.077279 2.073064 4.870850 3.562741 9 H 2.836177 2.840047 3.191849 2.073735 1.075045 10 H 2.168797 3.457736 4.490296 2.621544 2.134395 11 H 2.161899 2.714575 3.891693 3.188041 2.136727 12 H 1.083601 2.141530 2.642978 3.509998 2.729084 13 H 3.488650 2.091945 1.073444 5.637777 4.493840 14 H 2.767912 2.092286 1.074470 4.723961 3.809079 15 H 4.458665 5.005992 5.275900 1.073478 2.091373 16 H 3.900159 4.931485 5.539520 1.074788 2.094212 6 7 8 9 10 6 C 0.000000 7 H 2.159422 0.000000 8 H 2.866012 2.516363 0.000000 9 H 2.197590 3.851350 3.253347 0.000000 10 H 1.084289 2.419374 3.804069 3.070687 0.000000 11 H 1.087220 2.515030 2.611102 2.556637 1.751606 12 H 2.166708 1.754511 3.075050 3.081553 2.534564 13 H 4.446756 4.105964 2.416096 3.806775 5.428841 14 H 3.865467 3.527127 3.042309 3.393986 4.659332 15 H 3.483498 5.382239 5.556827 2.418142 3.693028 16 H 2.760169 4.555637 5.466264 3.043461 2.430268 11 12 13 14 15 11 H 0.000000 12 H 3.050592 0.000000 13 H 4.594994 3.713661 0.000000 14 H 4.434918 2.456385 1.825264 0.000000 15 H 4.097947 4.297088 5.991785 5.095886 0.000000 16 H 3.486863 3.765634 6.438741 5.403340 1.824388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659366 0.916554 0.482626 2 6 0 1.696497 0.135499 -0.286756 3 6 0 2.275342 -0.969919 0.132803 4 6 0 -2.536852 -0.683890 0.181906 5 6 0 -1.352215 -0.401894 -0.318054 6 6 0 -0.702719 0.958402 -0.263020 7 1 0 1.009961 1.936417 0.616362 8 1 0 1.954674 0.539625 -1.251410 9 1 0 -0.772768 -1.173386 -0.792147 10 1 0 -1.363065 1.659592 0.234936 11 1 0 -0.534956 1.326495 -1.272183 12 1 0 0.514736 0.482888 1.465076 13 1 0 3.006531 -1.486273 -0.459670 14 1 0 2.043237 -1.402759 1.088451 15 1 0 -2.953693 -1.671544 0.125903 16 1 0 -3.141169 0.060435 0.667652 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0034809 1.9311736 1.6603220 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 217.6753381183 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\yhl211\year 3\phy computational\gauche 3 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001903 -0.000314 -0.000138 Ang= 0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692661045 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.000036971 -0.000008387 -0.000065837 2 6 0.000035978 0.000022529 -0.000038286 3 6 -0.000007547 -0.000021607 0.000009707 4 6 0.000093057 0.000012322 -0.000016491 5 6 -0.000072882 -0.000021098 0.000025970 6 6 0.000055031 0.000025161 0.000044752 7 1 -0.000006566 0.000001245 0.000003395 8 1 0.000019383 -0.000006852 0.000012569 9 1 -0.000017189 -0.000026593 -0.000019585 10 1 -0.000012449 0.000048502 0.000026314 11 1 -0.000038973 -0.000036889 0.000028946 12 1 -0.000020538 -0.000005833 0.000006085 13 1 0.000011511 -0.000003611 0.000007072 14 1 0.000002647 0.000008608 0.000000666 15 1 0.000013241 -0.000006525 -0.000008819 16 1 -0.000017732 0.000019028 -0.000016458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093057 RMS 0.000029506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128721 RMS 0.000029049 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.65D-06 DEPred=-5.41D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 6.1541D-01 1.9794D-01 Trust test= 1.05D+00 RLast= 6.60D-02 DXMaxT set to 3.66D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00208 0.00360 0.00650 0.01715 0.01745 Eigenvalues --- 0.03189 0.03193 0.03200 0.03255 0.04253 Eigenvalues --- 0.04741 0.05441 0.05539 0.09152 0.09187 Eigenvalues --- 0.12783 0.12815 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16048 0.16101 0.21975 0.22005 Eigenvalues --- 0.22370 0.24614 0.27484 0.31485 0.31796 Eigenvalues --- 0.35206 0.35267 0.35528 0.35605 0.36340 Eigenvalues --- 0.36664 0.36670 0.36789 0.36795 0.37091 Eigenvalues --- 0.62826 0.63762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.20121716D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96597 0.11078 -0.03999 -0.03676 Iteration 1 RMS(Cart)= 0.00118429 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85194 0.00005 0.00000 0.00013 0.00013 2.85208 R2 2.93548 -0.00003 0.00001 -0.00015 -0.00014 2.93533 R3 2.05357 0.00000 0.00001 -0.00001 0.00000 2.05357 R4 2.04771 0.00001 -0.00001 0.00004 0.00003 2.04774 R5 2.48773 0.00002 0.00000 0.00004 0.00003 2.48776 R6 2.03576 -0.00001 -0.00001 -0.00001 -0.00002 2.03574 R7 2.02852 0.00001 0.00000 0.00002 0.00001 2.02853 R8 2.03045 0.00000 -0.00001 0.00000 -0.00001 2.03045 R9 2.48759 -0.00010 -0.00006 -0.00009 -0.00015 2.48745 R10 2.02858 0.00000 -0.00001 0.00001 0.00000 2.02858 R11 2.03105 0.00002 -0.00007 0.00011 0.00004 2.03110 R12 2.85047 0.00002 -0.00002 0.00008 0.00007 2.85053 R13 2.03154 0.00002 -0.00004 0.00010 0.00006 2.03160 R14 2.04901 0.00005 0.00000 0.00013 0.00013 2.04914 R15 2.05455 -0.00005 -0.00002 -0.00009 -0.00011 2.05444 A1 1.95176 0.00013 -0.00006 0.00061 0.00055 1.95231 A2 1.90364 -0.00003 -0.00001 0.00000 -0.00001 1.90363 A3 1.92497 -0.00003 0.00003 -0.00013 -0.00010 1.92487 A4 1.89303 -0.00003 -0.00004 -0.00003 -0.00007 1.89296 A5 1.90599 -0.00006 0.00008 -0.00038 -0.00030 1.90569 A6 1.88291 0.00002 0.00000 -0.00010 -0.00010 1.88282 A7 2.18250 -0.00005 0.00008 -0.00026 -0.00017 2.18233 A8 2.01203 0.00004 -0.00006 0.00023 0.00017 2.01220 A9 2.08864 0.00001 -0.00002 0.00003 0.00001 2.08865 A10 2.12647 0.00001 -0.00001 0.00009 0.00008 2.12655 A11 2.12556 -0.00001 0.00001 -0.00007 -0.00006 2.12549 A12 2.03115 0.00000 0.00000 -0.00002 -0.00002 2.03113 A13 2.12554 -0.00002 0.00004 -0.00017 -0.00013 2.12541 A14 2.12856 0.00001 -0.00005 0.00010 0.00005 2.12861 A15 2.02908 0.00001 0.00001 0.00007 0.00008 2.02916 A16 2.17344 0.00000 -0.00004 0.00006 0.00002 2.17346 A17 2.09303 -0.00003 0.00000 -0.00014 -0.00014 2.09289 A18 2.01660 0.00003 0.00004 0.00008 0.00012 2.01672 A19 1.95064 0.00002 0.00007 0.00006 0.00012 1.95077 A20 1.90815 -0.00003 0.00014 -0.00019 -0.00006 1.90809 A21 1.89586 0.00002 -0.00014 0.00030 0.00016 1.89602 A22 1.91528 0.00002 0.00004 0.00016 0.00020 1.91548 A23 1.91548 -0.00004 -0.00010 -0.00027 -0.00038 1.91510 A24 1.87686 0.00000 -0.00001 -0.00005 -0.00006 1.87679 D1 -2.04590 0.00000 -0.00055 0.00020 -0.00035 -2.04625 D2 1.08951 0.00001 -0.00045 0.00064 0.00020 1.08971 D3 2.14357 -0.00001 -0.00045 -0.00015 -0.00060 2.14297 D4 -1.00421 0.00000 -0.00035 0.00029 -0.00006 -1.00427 D5 0.07868 0.00000 -0.00047 0.00005 -0.00042 0.07826 D6 -3.06910 0.00001 -0.00036 0.00049 0.00012 -3.06898 D7 1.18142 -0.00001 0.00043 -0.00057 -0.00014 1.18128 D8 -2.97780 0.00001 0.00062 -0.00046 0.00016 -2.97764 D9 -0.93445 0.00001 0.00061 -0.00047 0.00014 -0.93431 D10 -3.00183 0.00000 0.00035 -0.00021 0.00014 -3.00169 D11 -0.87787 0.00002 0.00054 -0.00010 0.00044 -0.87743 D12 1.16548 0.00002 0.00053 -0.00010 0.00043 1.16590 D13 -0.95404 -0.00002 0.00037 -0.00055 -0.00018 -0.95422 D14 1.16992 -0.00001 0.00056 -0.00044 0.00012 1.17004 D15 -3.06991 -0.00001 0.00055 -0.00045 0.00010 -3.06981 D16 3.13852 0.00001 0.00008 0.00047 0.00055 3.13907 D17 -0.00605 0.00000 0.00005 0.00009 0.00014 -0.00590 D18 0.00337 0.00000 -0.00003 0.00001 -0.00002 0.00335 D19 -3.14120 -0.00001 -0.00006 -0.00037 -0.00042 3.14156 D20 -3.13144 -0.00001 -0.00005 -0.00033 -0.00038 -3.13182 D21 -0.00739 0.00000 0.00018 0.00002 0.00020 -0.00719 D22 0.01127 0.00002 -0.00001 0.00026 0.00026 0.01152 D23 3.13531 0.00003 0.00023 0.00061 0.00084 3.13615 D24 2.10695 0.00000 0.00133 0.00101 0.00235 2.10930 D25 -0.01289 0.00001 0.00109 0.00111 0.00219 -0.01070 D26 -2.07176 0.00002 0.00114 0.00124 0.00238 -2.06939 D27 -1.01778 -0.00001 0.00111 0.00068 0.00179 -1.01599 D28 -3.13763 0.00000 0.00086 0.00078 0.00164 -3.13599 D29 1.08669 0.00001 0.00091 0.00091 0.00182 1.08851 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004048 0.001800 NO RMS Displacement 0.001184 0.001200 YES Predicted change in Energy=-1.747195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660745 0.908567 0.494958 2 6 0 1.696692 0.136359 -0.285015 3 6 0 2.274967 -0.974622 0.120457 4 6 0 -2.538717 -0.683601 0.174822 5 6 0 -1.353285 -0.397159 -0.320502 6 6 0 -0.702068 0.961559 -0.248485 7 1 0 1.012488 1.926261 0.641597 8 1 0 1.954844 0.552416 -1.244577 9 1 0 -0.774660 -1.163635 -0.803718 10 1 0 -1.360970 1.657238 0.259171 11 1 0 -0.535178 1.342214 -1.253062 12 1 0 0.516397 0.462484 1.471893 13 1 0 3.005666 -1.484019 -0.478619 14 1 0 2.043098 -1.419032 1.070833 15 1 0 -2.956793 -1.669937 0.106165 16 1 0 -3.142729 0.055641 0.668692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509254 0.000000 3 C 2.508458 1.316468 0.000000 4 C 3.588042 4.338488 4.822780 0.000000 5 C 2.534998 3.096492 3.700287 1.316299 0.000000 6 C 1.553312 2.536994 3.570386 2.501803 1.508437 7 H 1.086705 2.128496 3.206332 4.431739 3.452650 8 H 2.197161 1.077268 2.073076 4.871809 3.563611 9 H 2.835661 2.840180 3.192186 2.073613 1.075077 10 H 2.168741 3.458108 4.490653 2.621780 2.134625 11 H 2.161911 2.715225 3.892455 3.186997 2.136442 12 H 1.083618 2.141536 2.642768 3.511357 2.728988 13 H 3.488692 2.092013 1.073451 5.639843 4.495188 14 H 2.767715 2.092262 1.074467 4.726174 3.809915 15 H 4.459419 5.007060 5.277781 1.073480 2.091231 16 H 3.901805 4.933160 5.541970 1.074810 2.094192 6 7 8 9 10 6 C 0.000000 7 H 2.159305 0.000000 8 H 2.866841 2.516572 0.000000 9 H 2.197727 3.851012 3.254133 0.000000 10 H 1.084360 2.419075 3.804801 3.070964 0.000000 11 H 1.087164 2.515176 2.612291 2.557058 1.751577 12 H 2.166433 1.754463 3.075130 3.080503 2.534292 13 H 4.447595 4.105807 2.416193 3.807781 5.429488 14 H 3.865714 3.526668 3.042289 3.393955 4.659389 15 H 3.483436 5.382798 5.557655 2.417836 3.693257 16 H 2.760204 4.556948 5.467415 3.043415 2.430532 11 12 13 14 15 11 H 0.000000 12 H 3.050429 0.000000 13 H 4.596187 3.713466 0.000000 14 H 4.435367 2.455965 1.825257 0.000000 15 H 4.096922 4.298311 5.993951 5.098278 0.000000 16 H 3.485359 3.768269 6.441244 5.406401 1.824452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659612 0.916463 0.482108 2 6 0 1.696824 0.135376 -0.287271 3 6 0 2.276244 -0.969521 0.132924 4 6 0 -2.537807 -0.683583 0.181432 5 6 0 -1.352499 -0.402214 -0.317086 6 6 0 -0.702935 0.958107 -0.262545 7 1 0 1.010076 1.936406 0.615592 8 1 0 1.954903 0.539174 -1.252075 9 1 0 -0.772747 -1.174243 -0.790003 10 1 0 -1.362890 1.659567 0.235701 11 1 0 -0.536056 1.325810 -1.271936 12 1 0 0.515365 0.483005 1.464724 13 1 0 3.007815 -1.485823 -0.459136 14 1 0 2.044485 -1.401758 1.088924 15 1 0 -2.954676 -1.671232 0.125486 16 1 0 -3.142918 0.061321 0.665347 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080339 1.9300766 1.6595371 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 217.6629657200 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\yhl211\year 3\phy computational\gauche 3 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 -0.000015 -0.000016 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) = -231.692661209 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000030368 -0.000013287 -0.000012695 2 6 0.000010771 0.000027817 -0.000010463 3 6 0.000001842 0.000003964 0.000012817 4 6 -0.000019541 0.000000370 -0.000011177 5 6 -0.000004314 0.000009610 0.000000198 6 6 0.000037082 -0.000001035 -0.000001078 7 1 0.000004337 -0.000000910 -0.000002524 8 1 0.000000120 -0.000006827 0.000002460 9 1 0.000003663 0.000001253 0.000005792 10 1 0.000003136 -0.000005012 0.000006139 11 1 -0.000007798 0.000001855 -0.000005907 12 1 0.000004401 -0.000003903 0.000007324 13 1 -0.000003201 -0.000002385 -0.000000088 14 1 -0.000005293 -0.000002929 -0.000002477 15 1 0.000000130 -0.000002964 0.000003529 16 1 0.000005032 -0.000005619 0.000008150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037082 RMS 0.000010235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026359 RMS 0.000007370 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 1 2 3 4 5 DE= -1.64D-07 DEPred=-1.75D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 5.36D-03 DXMaxT set to 3.66D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00210 0.00358 0.00637 0.01715 0.01796 Eigenvalues --- 0.03188 0.03192 0.03207 0.03529 0.04247 Eigenvalues --- 0.05018 0.05437 0.05521 0.09106 0.09288 Eigenvalues --- 0.12487 0.12793 0.15921 0.15999 0.16000 Eigenvalues --- 0.16005 0.16048 0.16200 0.20602 0.22019 Eigenvalues --- 0.22410 0.23508 0.27452 0.31550 0.31957 Eigenvalues --- 0.35216 0.35308 0.35501 0.35934 0.36329 Eigenvalues --- 0.36670 0.36675 0.36792 0.36808 0.37115 Eigenvalues --- 0.62815 0.65080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-9.28960122D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05610 -0.01856 -0.09026 0.03804 0.01467 Iteration 1 RMS(Cart)= 0.00023563 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85208 -0.00001 0.00001 -0.00003 -0.00002 2.85206 R2 2.93533 -0.00002 -0.00001 -0.00007 -0.00008 2.93525 R3 2.05357 0.00000 -0.00001 0.00001 0.00000 2.05358 R4 2.04774 0.00001 0.00001 0.00001 0.00002 2.04776 R5 2.48776 0.00000 0.00000 0.00000 0.00001 2.48777 R6 2.03574 0.00000 0.00001 -0.00002 -0.00002 2.03572 R7 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.48745 0.00001 0.00003 -0.00002 0.00001 2.48745 R10 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 R11 2.03110 0.00000 0.00004 -0.00005 -0.00001 2.03109 R12 2.85053 0.00000 0.00002 -0.00001 0.00001 2.85055 R13 2.03160 0.00000 0.00002 -0.00002 0.00000 2.03160 R14 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R15 2.05444 0.00000 0.00001 -0.00001 0.00000 2.05444 A1 1.95231 0.00002 0.00008 0.00007 0.00015 1.95246 A2 1.90363 -0.00001 -0.00002 -0.00004 -0.00006 1.90356 A3 1.92487 -0.00001 -0.00001 -0.00005 -0.00006 1.92481 A4 1.89296 0.00000 0.00001 -0.00001 0.00000 1.89296 A5 1.90569 0.00000 -0.00004 0.00003 -0.00001 1.90568 A6 1.88282 0.00000 -0.00001 0.00000 -0.00002 1.88280 A7 2.18233 -0.00003 -0.00005 -0.00009 -0.00014 2.18219 A8 2.01220 0.00002 0.00004 0.00007 0.00011 2.01230 A9 2.08865 0.00001 0.00001 0.00002 0.00003 2.08868 A10 2.12655 0.00000 0.00001 0.00002 0.00002 2.12658 A11 2.12549 0.00000 -0.00001 -0.00001 -0.00002 2.12547 A12 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A13 2.12541 0.00000 -0.00003 0.00002 -0.00001 2.12540 A14 2.12861 0.00000 0.00003 -0.00002 0.00001 2.12863 A15 2.02916 0.00000 0.00000 0.00000 0.00000 2.02916 A16 2.17346 0.00001 0.00003 0.00002 0.00006 2.17352 A17 2.09289 0.00000 -0.00001 -0.00002 -0.00003 2.09286 A18 2.01672 -0.00001 -0.00003 0.00000 -0.00003 2.01669 A19 1.95077 0.00001 0.00000 0.00004 0.00004 1.95080 A20 1.90809 -0.00001 -0.00010 0.00000 -0.00010 1.90799 A21 1.89602 0.00001 0.00009 0.00004 0.00013 1.89615 A22 1.91548 0.00000 -0.00004 -0.00001 -0.00005 1.91543 A23 1.91510 -0.00001 0.00005 -0.00008 -0.00003 1.91507 A24 1.87679 0.00000 -0.00001 0.00002 0.00001 1.87680 D1 -2.04625 0.00000 0.00010 0.00025 0.00035 -2.04590 D2 1.08971 0.00000 0.00010 0.00013 0.00023 1.08994 D3 2.14297 0.00000 0.00005 0.00024 0.00029 2.14326 D4 -1.00427 0.00000 0.00005 0.00013 0.00018 -1.00409 D5 0.07826 0.00001 0.00009 0.00030 0.00039 0.07865 D6 -3.06898 0.00000 0.00008 0.00019 0.00027 -3.06870 D7 1.18128 0.00000 0.00008 0.00000 0.00008 1.18136 D8 -2.97764 0.00000 -0.00004 0.00001 -0.00003 -2.97767 D9 -0.93431 0.00000 -0.00005 0.00005 0.00000 -0.93431 D10 -3.00169 0.00000 0.00011 -0.00001 0.00009 -3.00160 D11 -0.87743 0.00000 -0.00001 0.00000 -0.00001 -0.87744 D12 1.16590 0.00000 -0.00002 0.00004 0.00001 1.16592 D13 -0.95422 0.00000 0.00007 0.00000 0.00007 -0.95415 D14 1.17004 0.00000 -0.00005 0.00001 -0.00004 1.17000 D15 -3.06981 0.00000 -0.00006 0.00005 -0.00001 -3.06982 D16 3.13907 0.00000 0.00000 -0.00014 -0.00014 3.13893 D17 -0.00590 0.00000 0.00000 0.00011 0.00011 -0.00580 D18 0.00335 0.00000 0.00001 -0.00003 -0.00002 0.00333 D19 3.14156 0.00001 0.00000 0.00023 0.00023 -3.14140 D20 -3.13182 0.00000 -0.00006 0.00023 0.00018 -3.13164 D21 -0.00719 0.00000 -0.00011 0.00019 0.00008 -0.00711 D22 0.01152 -0.00001 -0.00005 -0.00012 -0.00017 0.01135 D23 3.13615 -0.00001 -0.00011 -0.00016 -0.00027 3.13588 D24 2.10930 -0.00001 -0.00020 0.00010 -0.00011 2.10919 D25 -0.01070 0.00000 -0.00006 0.00008 0.00003 -0.01067 D26 -2.06939 0.00000 -0.00005 0.00012 0.00006 -2.06932 D27 -1.01599 -0.00001 -0.00015 0.00014 -0.00002 -1.01601 D28 -3.13599 0.00000 0.00000 0.00012 0.00012 -3.13587 D29 1.08851 0.00001 0.00000 0.00016 0.00016 1.08866 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.466616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5533 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3165 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0773 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0735 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3163 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0735 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0748 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5084 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0751 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8591 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0699 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2871 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4585 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.188 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.8775 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0381 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.2904 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.6707 -DE/DX = 0.0 ! ! A10 A(2,3,13) 121.8426 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.7818 -DE/DX = 0.0 ! ! A12 A(13,3,14) 116.3754 -DE/DX = 0.0 ! ! A13 A(5,4,15) 121.7772 -DE/DX = 0.0 ! ! A14 A(5,4,16) 121.9607 -DE/DX = 0.0 ! ! A15 A(15,4,16) 116.2621 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.5303 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.9138 -DE/DX = 0.0 ! ! A18 A(6,5,9) 115.5494 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.7706 -DE/DX = 0.0 ! ! A20 A(1,6,10) 109.3256 -DE/DX = 0.0 ! ! A21 A(1,6,11) 108.634 -DE/DX = 0.0 ! ! A22 A(5,6,10) 109.7491 -DE/DX = 0.0 ! ! A23 A(5,6,11) 109.7271 -DE/DX = 0.0 ! ! A24 A(10,6,11) 107.5323 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -117.2412 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 62.4356 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 122.783 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -57.5402 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 4.4839 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -175.8393 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 67.6823 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -170.6063 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -53.532 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -171.9844 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -50.273 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 66.8014 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -54.6728 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 67.0385 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -175.8871 -DE/DX = 0.0 ! ! D16 D(1,2,3,13) 179.8557 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -0.3383 -DE/DX = 0.0 ! ! D18 D(8,2,3,13) 0.1921 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) -180.002 -DE/DX = 0.0 ! ! D20 D(15,4,5,6) -179.4399 -DE/DX = 0.0 ! ! D21 D(15,4,5,9) -0.412 -DE/DX = 0.0 ! ! D22 D(16,4,5,6) 0.6602 -DE/DX = 0.0 ! ! D23 D(16,4,5,9) 179.6881 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) 120.854 -DE/DX = 0.0 ! ! D25 D(4,5,6,10) -0.6129 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) -118.5671 -DE/DX = 0.0 ! ! D27 D(9,5,6,1) -58.212 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -179.6789 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) 62.3669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660745 0.908567 0.494958 2 6 0 1.696692 0.136359 -0.285015 3 6 0 2.274967 -0.974622 0.120457 4 6 0 -2.538717 -0.683601 0.174822 5 6 0 -1.353285 -0.397159 -0.320502 6 6 0 -0.702068 0.961559 -0.248485 7 1 0 1.012488 1.926261 0.641597 8 1 0 1.954844 0.552416 -1.244577 9 1 0 -0.774660 -1.163635 -0.803718 10 1 0 -1.360970 1.657238 0.259171 11 1 0 -0.535178 1.342214 -1.253062 12 1 0 0.516397 0.462484 1.471893 13 1 0 3.005666 -1.484019 -0.478619 14 1 0 2.043098 -1.419032 1.070833 15 1 0 -2.956793 -1.669937 0.106165 16 1 0 -3.142729 0.055641 0.668692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509254 0.000000 3 C 2.508458 1.316468 0.000000 4 C 3.588042 4.338488 4.822780 0.000000 5 C 2.534998 3.096492 3.700287 1.316299 0.000000 6 C 1.553312 2.536994 3.570386 2.501803 1.508437 7 H 1.086705 2.128496 3.206332 4.431739 3.452650 8 H 2.197161 1.077268 2.073076 4.871809 3.563611 9 H 2.835661 2.840180 3.192186 2.073613 1.075077 10 H 2.168741 3.458108 4.490653 2.621780 2.134625 11 H 2.161911 2.715225 3.892455 3.186997 2.136442 12 H 1.083618 2.141536 2.642768 3.511357 2.728988 13 H 3.488692 2.092013 1.073451 5.639843 4.495188 14 H 2.767715 2.092262 1.074467 4.726174 3.809915 15 H 4.459419 5.007060 5.277781 1.073480 2.091231 16 H 3.901805 4.933160 5.541970 1.074810 2.094192 6 7 8 9 10 6 C 0.000000 7 H 2.159305 0.000000 8 H 2.866841 2.516572 0.000000 9 H 2.197727 3.851012 3.254133 0.000000 10 H 1.084360 2.419075 3.804801 3.070964 0.000000 11 H 1.087164 2.515176 2.612291 2.557058 1.751577 12 H 2.166433 1.754463 3.075130 3.080503 2.534292 13 H 4.447595 4.105807 2.416193 3.807781 5.429488 14 H 3.865714 3.526668 3.042289 3.393955 4.659389 15 H 3.483436 5.382798 5.557655 2.417836 3.693257 16 H 2.760204 4.556948 5.467415 3.043415 2.430532 11 12 13 14 15 11 H 0.000000 12 H 3.050429 0.000000 13 H 4.596187 3.713466 0.000000 14 H 4.435367 2.455965 1.825257 0.000000 15 H 4.096922 4.298311 5.993951 5.098278 0.000000 16 H 3.485359 3.768269 6.441244 5.406401 1.824452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659612 0.916463 0.482108 2 6 0 1.696824 0.135376 -0.287271 3 6 0 2.276244 -0.969521 0.132924 4 6 0 -2.537807 -0.683583 0.181432 5 6 0 -1.352499 -0.402214 -0.317086 6 6 0 -0.702935 0.958107 -0.262545 7 1 0 1.010076 1.936406 0.615592 8 1 0 1.954903 0.539174 -1.252075 9 1 0 -0.772747 -1.174243 -0.790003 10 1 0 -1.362890 1.659567 0.235701 11 1 0 -0.536056 1.325810 -1.271936 12 1 0 0.515365 0.483005 1.464724 13 1 0 3.007815 -1.485823 -0.459136 14 1 0 2.044485 -1.401758 1.088924 15 1 0 -2.954676 -1.671232 0.125486 16 1 0 -3.142918 0.061321 0.665347 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080339 1.9300766 1.6595371 ********************************************************************** 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 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52245 -0.50760 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29150 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43549 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86675 0.87432 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01302 1.02700 1.04078 Alpha virt. eigenvalues -- 1.08675 1.10365 1.11576 1.11996 1.14076 Alpha virt. eigenvalues -- 1.17224 1.19477 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40007 1.40323 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53749 1.59657 1.63882 1.66021 Alpha virt. eigenvalues -- 1.73928 1.77059 2.01325 2.08159 2.33002 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455930 0.270151 -0.078867 0.000540 -0.090471 0.248890 2 C 0.270151 5.288865 0.542000 0.000198 -0.000169 -0.091489 3 C -0.078867 0.542000 5.195622 0.000054 0.000109 0.000615 4 C 0.000540 0.000198 0.000054 5.195736 0.544562 -0.080373 5 C -0.090471 -0.000169 0.000109 0.544562 5.290726 0.265654 6 C 0.248890 -0.091489 0.000615 -0.080373 0.265654 5.462607 7 H 0.386850 -0.048689 0.001056 -0.000026 0.004085 -0.044832 8 H -0.040646 0.397752 -0.041061 0.000000 0.000155 0.000035 9 H -0.001728 0.004261 0.001673 -0.038965 0.394988 -0.039525 10 H -0.037494 0.003524 -0.000048 0.001973 -0.050599 0.393972 11 H -0.048729 -0.001456 0.000180 0.000664 -0.048374 0.383738 12 H 0.388720 -0.048849 0.001850 0.000863 -0.000312 -0.041339 13 H 0.002579 -0.051582 0.395998 0.000000 0.000002 -0.000071 14 H -0.001785 -0.054376 0.399404 0.000004 0.000066 0.000001 15 H -0.000070 0.000001 0.000000 0.396779 -0.051774 0.002671 16 H 0.000012 -0.000001 0.000000 0.399801 -0.054822 -0.001840 7 8 9 10 11 12 1 C 0.386850 -0.040646 -0.001728 -0.037494 -0.048729 0.388720 2 C -0.048689 0.397752 0.004261 0.003524 -0.001456 -0.048849 3 C 0.001056 -0.041061 0.001673 -0.000048 0.000180 0.001850 4 C -0.000026 0.000000 -0.038965 0.001973 0.000664 0.000863 5 C 0.004085 0.000155 0.394988 -0.050599 -0.048374 -0.000312 6 C -0.044832 0.000035 -0.039525 0.393972 0.383738 -0.041339 7 H 0.503807 -0.000652 0.000020 -0.002190 -0.000457 -0.021918 8 H -0.000652 0.460433 0.000078 -0.000037 0.001982 0.002209 9 H 0.000020 0.000078 0.441858 0.002172 -0.000048 0.000339 10 H -0.002190 -0.000037 0.002172 0.491641 -0.023285 -0.000744 11 H -0.000457 0.001982 -0.000048 -0.023285 0.514284 0.003158 12 H -0.021918 0.002209 0.000339 -0.000744 0.003158 0.489415 13 H -0.000063 -0.002097 0.000035 0.000001 0.000000 0.000054 14 H 0.000055 0.002299 0.000050 0.000000 0.000006 0.002247 15 H 0.000001 0.000000 -0.001941 0.000058 -0.000066 -0.000011 16 H -0.000001 0.000000 0.002189 0.002396 0.000083 0.000046 13 14 15 16 1 C 0.002579 -0.001785 -0.000070 0.000012 2 C -0.051582 -0.054376 0.000001 -0.000001 3 C 0.395998 0.399404 0.000000 0.000000 4 C 0.000000 0.000004 0.396779 0.399801 5 C 0.000002 0.000066 -0.051774 -0.054822 6 C -0.000071 0.000001 0.002671 -0.001840 7 H -0.000063 0.000055 0.000001 -0.000001 8 H -0.002097 0.002299 0.000000 0.000000 9 H 0.000035 0.000050 -0.001941 0.002189 10 H 0.000001 0.000000 0.000058 0.002396 11 H 0.000000 0.000006 -0.000066 0.000083 12 H 0.000054 0.002247 -0.000011 0.000046 13 H 0.466343 -0.021369 0.000000 0.000000 14 H -0.021369 0.464954 0.000000 0.000000 15 H 0.000000 0.000000 0.467843 -0.021971 16 H 0.000000 0.000000 -0.021971 0.472546 Mulliken charges: 1 1 C -0.453883 2 C -0.210142 3 C -0.418586 4 C -0.421809 5 C -0.203824 6 C -0.458714 7 H 0.222954 8 H 0.219550 9 H 0.234543 10 H 0.218662 11 H 0.218319 12 H 0.224273 13 H 0.210170 14 H 0.208445 15 H 0.208479 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006657 2 C 0.009408 3 C 0.000029 4 C -0.011766 5 C 0.030719 6 C -0.021733 Electronic spatial extent (au): = 772.0576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2970 Z= -0.0517 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0485 YY= -37.4388 ZZ= -39.2180 XY= -0.8914 XZ= -2.0993 YZ= -0.1629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1468 YY= 1.4630 ZZ= -0.3162 XY= -0.8914 XZ= -2.0993 YZ= -0.1629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7528 YYY= -0.4704 ZZZ= -0.0856 XYY= -0.1330 XXY= -4.9293 XXZ= 1.0565 XZZ= 4.0102 YZZ= 0.8143 YYZ= 0.1324 XYZ= -1.8092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8664 YYYY= -212.8794 ZZZZ= -90.0063 XXXY= -11.2418 XXXZ= -30.2677 YYYX= 2.8100 YYYZ= 1.4251 ZZZX= -2.5743 ZZZY= -2.9700 XXYY= -148.5344 XXZZ= -145.8784 YYZZ= -50.9589 XXYZ= 1.2980 YYXZ= 0.0224 ZZXY= -3.3577 N-N= 2.176629657200D+02 E-N=-9.735426563865D+02 KE= 2.312809862453D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|YHL211|14-Mar-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.660 7454361,0.9085668591,0.494958375|C,1.6966922702,0.1363592014,-0.285014 7449|C,2.2749672298,-0.9746220418,0.1204568996|C,-2.5387169362,-0.6836 010686,0.1748216169|C,-1.3532847268,-0.3971587831,-0.3205019251|C,-0.7 020679913,0.9615589089,-0.2484854128|H,1.0124875707,1.9262610516,0.641 5967521|H,1.9548435866,0.5524164011,-1.2445771871|H,-0.7746599902,-1.1 636352643,-0.8037182908|H,-1.3609700658,1.6572377179,0.2591710759|H,-0 .5351784504,1.3422144207,-1.2530620754|H,0.5163970233,0.4624837588,1.4 718925133|H,3.0056657717,-1.4840191022,-0.4786189088|H,2.0430976377,-1 .4190318633,1.0708330729|H,-2.956792541,-1.6699366539,0.1061653427|H,- 3.1427287444,0.0556405677,0.6686920065||Version=EM64W-G09RevD.01|State =1-A|HF=-231.6926612|RMSD=5.084e-009|RMSF=1.024e-005|Dipole=0.0625791, 0.1170189,-0.0188586|Quadrupole=-0.8555027,1.0921579,-0.2366552,-0.640 0024,-1.569115,-0.1016263|PG=C01 [X(C6H10)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 16:18:21 2014.