Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3152. 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 08-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\Gauche3conformer.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C(Iso=12) 1.26621 2.44572 1.33967 H(Iso=1) 0.51744 2.52047 2.10037 H(Iso=1) 2.15456 3.03876 1.40328 C(Iso=12) 1.08942 1.59994 0.29566 H(Iso=1) 1.83819 1.52519 -0.46504 C(Iso=12) -0.18913 0.74641 0.20411 H(Iso=1) -0.71132 0.98203 -0.69961 H(Iso=1) -0.81811 0.95497 1.04422 C(Iso=12) 0.18913 -0.74641 0.20411 H(Iso=1) 0.785 -0.96336 -0.65773 H(Iso=1) -0.7009 -1.33987 0.18096 C(Iso=12) 0.99079 -1.07284 1.47784 H(Iso=1) 1.99683 -0.72338 1.58106 C(Iso=12) 0.42204 -1.80269 2.468 H(Iso=1) -0.584 -2.15215 2.36478 H(Iso=1) 0.97904 -2.0295 3.353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 120.16 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.16 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -119.84 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -59.84 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -179.84 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 60.16 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -62.3 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 177.7 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 57.7 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 57.7 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.3 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 177.7 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 177.7 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 57.7 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -62.3 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -72.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 108.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 48.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -132.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 168.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -12.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266210 2.445720 1.339673 2 1 0 0.517444 2.520469 2.100372 3 1 0 2.154558 3.038757 1.403280 4 6 0 1.089425 1.599940 0.295657 5 1 0 1.838192 1.525189 -0.465040 6 6 0 -0.189132 0.746411 0.204111 7 1 0 -0.711319 0.982033 -0.699606 8 1 0 -0.818114 0.954972 1.044220 9 6 0 0.189132 -0.746411 0.204111 10 1 0 0.784996 -0.963364 -0.657735 11 1 0 -0.700904 -1.339875 0.180960 12 6 0 0.990786 -1.072837 1.477845 13 1 0 1.996831 -0.723381 1.581063 14 6 0 0.422043 -1.802694 2.468000 15 1 0 -0.584001 -2.152153 2.364781 16 1 0 0.979036 -2.029496 3.352997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853295 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691160 3.490808 1.540000 2.272510 7 H 3.195569 3.422940 4.106761 2.148263 2.617259 8 H 2.579540 2.312996 3.647994 2.148263 3.107889 9 C 3.555179 3.791583 4.430395 2.514810 2.885710 10 H 3.980335 4.451498 4.705365 2.751756 2.709105 11 H 4.420733 4.480042 5.368440 3.443972 3.882385 12 C 3.532024 3.677424 4.273772 2.924215 3.353004 13 H 3.261177 3.602892 3.769637 2.805970 3.044301 14 C 4.476021 4.339815 5.251179 4.091746 4.656501 15 H 5.061083 4.807961 5.947246 4.599981 5.234285 16 H 4.915639 4.741764 5.556117 4.746822 5.286903 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.454645 3.024339 1.070000 0.000000 11 H 2.148263 2.483296 2.454645 1.070000 1.747303 12 C 2.514810 3.443972 2.751756 1.540000 2.148263 13 H 2.972325 3.929880 3.320991 2.272510 2.557020 14 C 3.463620 4.367258 3.342134 2.509019 3.256751 15 H 3.636769 4.385179 3.384216 2.691160 3.524624 16 H 4.357265 5.324490 4.179384 3.490808 4.154547 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.101310 1.070000 0.000000 14 C 2.589549 1.355200 2.105120 0.000000 15 H 2.332924 2.105120 3.052261 1.070000 0.000000 16 H 3.655078 2.105120 2.425200 1.070000 1.853295 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 2.132593 -1.020849 0.180757 2 1 0 1.871320 -1.325684 1.172579 3 1 0 2.808506 -1.612810 -0.400297 4 6 0 1.607431 0.114979 -0.339500 5 1 0 1.868702 0.419812 -1.331324 6 6 0 0.634622 0.966960 0.496784 7 1 0 1.039684 1.949095 0.624199 8 1 0 0.494973 0.511672 1.454965 9 6 0 -0.720186 1.060674 -0.229380 10 1 0 -0.587179 1.552084 -1.170510 11 1 0 -1.408429 1.618870 0.370320 12 6 0 -1.275871 -0.356261 -0.464139 13 1 0 -0.824035 -0.993824 -1.195068 14 6 0 -2.337143 -0.795662 0.255024 15 1 0 -2.788980 -0.158097 0.985952 16 1 0 -2.723235 -1.780155 0.091913 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0917404 2.1511050 1.7993571 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6438314026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723171. 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) = -231.683508772 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17755 -11.17371 -11.16565 -11.16545 -11.16047 Alpha occ. eigenvalues -- -11.15642 -1.09527 -1.03590 -0.97017 -0.85836 Alpha occ. eigenvalues -- -0.77096 -0.74724 -0.65464 -0.63182 -0.59534 Alpha occ. eigenvalues -- -0.58956 -0.55207 -0.52576 -0.50575 -0.47706 Alpha occ. eigenvalues -- -0.46391 -0.35477 -0.34819 Alpha virt. eigenvalues -- 0.18192 0.18671 0.28938 0.29732 0.30652 Alpha virt. eigenvalues -- 0.31495 0.33161 0.36282 0.36847 0.37453 Alpha virt. eigenvalues -- 0.38441 0.39025 0.44063 0.48617 0.51116 Alpha virt. eigenvalues -- 0.57843 0.58558 0.86178 0.90178 0.94650 Alpha virt. eigenvalues -- 0.95583 0.96960 1.01700 1.02270 1.03050 Alpha virt. eigenvalues -- 1.09010 1.09422 1.09491 1.09901 1.14301 Alpha virt. eigenvalues -- 1.17646 1.19578 1.29542 1.32443 1.35444 Alpha virt. eigenvalues -- 1.35854 1.39200 1.39755 1.40179 1.44425 Alpha virt. eigenvalues -- 1.45728 1.48977 1.59022 1.63684 1.66013 Alpha virt. eigenvalues -- 1.76875 1.77382 1.98592 2.13714 2.29966 Alpha virt. eigenvalues -- 2.50018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208329 0.399348 0.393415 0.534155 -0.038957 -0.084057 2 H 0.399348 0.457724 -0.018727 -0.052771 0.001968 -0.001943 3 H 0.393415 -0.018727 0.467197 -0.052152 -0.001207 0.002688 4 C 0.534155 -0.052771 -0.052152 5.305610 0.397045 0.283275 5 H -0.038957 0.001968 -0.001207 0.397045 0.448658 -0.032047 6 C -0.084057 -0.001943 0.002688 0.283275 -0.032047 5.449033 7 H 0.001127 0.000091 -0.000061 -0.045892 -0.000162 0.384134 8 H 0.001061 0.002159 0.000100 -0.046364 0.001712 0.391270 9 C 0.000968 0.000032 -0.000086 -0.095131 0.000035 0.235942 10 H 0.000091 0.000003 0.000002 -0.001116 0.001349 -0.047767 11 H -0.000063 -0.000001 0.000001 0.003916 -0.000027 -0.040443 12 C 0.000530 0.000127 0.000020 -0.006954 0.000121 -0.098257 13 H 0.000946 0.000002 0.000027 0.003306 0.000043 -0.000561 14 C 0.000044 0.000018 0.000002 -0.000023 0.000000 0.001421 15 H -0.000002 0.000000 0.000000 -0.000004 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000073 7 8 9 10 11 12 1 C 0.001127 0.001061 0.000968 0.000091 -0.000063 0.000530 2 H 0.000091 0.002159 0.000032 0.000003 -0.000001 0.000127 3 H -0.000061 0.000100 -0.000086 0.000002 0.000001 0.000020 4 C -0.045892 -0.046364 -0.095131 -0.001116 0.003916 -0.006954 5 H -0.000162 0.001712 0.000035 0.001349 -0.000027 0.000121 6 C 0.384134 0.391270 0.235942 -0.047767 -0.040443 -0.098257 7 H 0.502747 -0.021359 -0.045840 -0.001126 -0.001260 0.004498 8 H -0.021359 0.482920 -0.043061 0.003254 -0.001478 -0.000085 9 C -0.045840 -0.043061 5.463794 0.384843 0.394432 0.280885 10 H -0.001126 0.003254 0.384843 0.507723 -0.021819 -0.045836 11 H -0.001260 -0.001478 0.394432 -0.021819 0.483763 -0.045127 12 C 0.004498 -0.000085 0.280885 -0.045836 -0.045127 5.296747 13 H -0.000004 0.000139 -0.031163 -0.000367 0.001645 0.396250 14 C -0.000049 0.001621 -0.086448 0.001816 0.000435 0.532271 15 H -0.000002 0.000114 -0.001985 0.000077 0.002135 -0.054172 16 H 0.000001 -0.000012 0.002645 -0.000060 0.000078 -0.051168 13 14 15 16 1 C 0.000946 0.000044 -0.000002 0.000000 2 H 0.000002 0.000018 0.000000 0.000000 3 H 0.000027 0.000002 0.000000 0.000000 4 C 0.003306 -0.000023 -0.000004 -0.000002 5 H 0.000043 0.000000 0.000000 0.000000 6 C -0.000561 0.001421 0.000056 -0.000073 7 H -0.000004 -0.000049 -0.000002 0.000001 8 H 0.000139 0.001621 0.000114 -0.000012 9 C -0.031163 -0.086448 -0.001985 0.002645 10 H -0.000367 0.001816 0.000077 -0.000060 11 H 0.001645 0.000435 0.002135 0.000078 12 C 0.396250 0.532271 -0.054172 -0.051168 13 H 0.433790 -0.037918 0.001932 -0.001218 14 C -0.037918 5.218394 0.399826 0.394325 15 H 0.001932 0.399826 0.467435 -0.019134 16 H -0.001218 0.394325 -0.019134 0.465669 Mulliken charges: 1 1 C -0.416936 2 H 0.211970 3 H 0.208780 4 C -0.226898 5 H 0.221469 6 C -0.442672 7 H 0.223155 8 H 0.228010 9 C -0.459862 10 H 0.218933 11 H 0.223812 12 C -0.209849 13 H 0.233149 14 C -0.425735 15 H 0.203724 16 H 0.208950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003814 4 C -0.005429 6 C 0.008493 9 C -0.017117 12 C 0.023300 14 C -0.013061 Electronic spatial extent (au): = 731.2306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1486 Y= 0.3250 Z= -0.0988 Tot= 0.3708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2214 YY= -37.7720 ZZ= -37.9167 XY= -0.5823 XZ= -2.3828 YZ= 0.2480 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2513 YY= 1.1980 ZZ= 1.0534 XY= -0.5823 XZ= -2.3828 YZ= 0.2480 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6599 YYY= -0.0187 ZZZ= -0.2580 XYY= -0.1523 XXY= -5.0019 XXZ= 1.6568 XZZ= 2.6470 YZZ= 0.2826 YYZ= -0.5693 XYZ= -1.8665 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -705.0019 YYYY= -233.3394 ZZZZ= -98.9156 XXXY= -7.2978 XXXZ= -28.9070 YYYX= 3.3253 YYYZ= 2.4356 ZZZX= -3.9474 ZZZY= -1.6869 XXYY= -138.0997 XXZZ= -128.3033 YYZZ= -55.3364 XXYZ= 2.4821 YYXZ= 0.3955 ZZXY= -2.7885 N-N= 2.186438314026D+02 E-N=-9.754238564075D+02 KE= 2.311211899444D+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 -0.000243058 -0.031164484 -0.044198196 2 1 0.001495990 0.003242322 0.003362667 3 1 0.000274044 0.003210498 0.004790592 4 6 -0.017972949 0.030537248 0.046343806 5 1 -0.000230619 -0.003246193 -0.004473107 6 6 0.030020717 0.003316328 -0.006592765 7 1 -0.007125382 0.003045000 -0.009184562 8 1 -0.004966775 0.002597298 0.006136610 9 6 0.015297908 0.006955947 0.022877763 10 1 0.004434984 -0.003095985 -0.010052442 11 1 -0.006244888 -0.007372047 -0.001105484 12 6 -0.038297786 -0.034630099 0.023018571 13 1 0.000405937 0.002683456 -0.003067613 14 6 0.028022197 0.029688825 -0.035841891 15 1 -0.001577445 -0.003263925 0.004017211 16 1 -0.003292873 -0.002504190 0.003968840 ------------------------------------------------------------------- Cartesian Forces: Max 0.046343806 RMS 0.017584297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042991578 RMS 0.009227905 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.55440837D-02 EMin= 2.36822537D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08565677 RMS(Int)= 0.00184742 Iteration 2 RMS(Cart)= 0.00317648 RMS(Int)= 0.00017828 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00017825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00157 0.00000 0.00405 0.00405 2.02606 R2 2.02201 0.00229 0.00000 0.00591 0.00591 2.02792 R3 2.56096 -0.04299 0.00000 -0.07748 -0.07748 2.48347 R4 2.02201 0.00325 0.00000 0.00837 0.00837 2.03038 R5 2.91018 -0.01207 0.00000 -0.04013 -0.04013 2.87004 R6 2.02201 0.01191 0.00000 0.03070 0.03070 2.05270 R7 2.02201 0.00824 0.00000 0.02126 0.02126 2.04326 R8 2.91018 0.01088 0.00000 0.03617 0.03617 2.94635 R9 2.02201 0.01119 0.00000 0.02886 0.02886 2.05087 R10 2.02201 0.00931 0.00000 0.02400 0.02400 2.04600 R11 2.91018 -0.01251 0.00000 -0.04160 -0.04160 2.86858 R12 2.02201 0.00096 0.00000 0.00248 0.00248 2.02449 R13 2.56096 -0.04295 0.00000 -0.07741 -0.07741 2.48354 R14 2.02201 0.00216 0.00000 0.00557 0.00557 2.02758 R15 2.02201 0.00210 0.00000 0.00541 0.00541 2.02742 A1 2.09440 -0.00670 0.00000 -0.03816 -0.03817 2.05623 A2 2.09440 0.00270 0.00000 0.01536 0.01535 2.10975 A3 2.09440 0.00400 0.00000 0.02281 0.02280 2.11720 A4 2.09440 -0.00337 0.00000 -0.00774 -0.00774 2.08665 A5 2.09440 0.01580 0.00000 0.06707 0.06707 2.16146 A6 2.09440 -0.01243 0.00000 -0.05933 -0.05934 2.03506 A7 1.91063 -0.00414 0.00000 -0.01867 -0.01878 1.89185 A8 1.91063 -0.00340 0.00000 -0.00833 -0.00881 1.90183 A9 1.91063 0.01227 0.00000 0.05809 0.05791 1.96855 A10 1.91063 0.00090 0.00000 -0.01594 -0.01623 1.89440 A11 1.91063 -0.00291 0.00000 -0.01045 -0.01037 1.90027 A12 1.91063 -0.00272 0.00000 -0.00470 -0.00500 1.90563 A13 1.91063 -0.00333 0.00000 -0.00857 -0.00918 1.90145 A14 1.91063 -0.00054 0.00000 0.00278 0.00306 1.91369 A15 1.91063 0.01003 0.00000 0.04945 0.04917 1.95980 A16 1.91063 -0.00002 0.00000 -0.02279 -0.02290 1.88773 A17 1.91063 -0.00097 0.00000 0.00971 0.00929 1.91992 A18 1.91063 -0.00517 0.00000 -0.03058 -0.03074 1.87989 A19 2.09440 -0.01036 0.00000 -0.04969 -0.04978 2.04462 A20 2.09440 0.01283 0.00000 0.05447 0.05438 2.14877 A21 2.09440 -0.00247 0.00000 -0.00479 -0.00489 2.08951 A22 2.09440 0.00309 0.00000 0.01759 0.01759 2.11198 A23 2.09440 0.00380 0.00000 0.02167 0.02167 2.11606 A24 2.09440 -0.00689 0.00000 -0.03926 -0.03926 2.05514 D1 -3.14159 0.00011 0.00000 0.00341 0.00345 -3.13814 D2 0.00000 -0.00004 0.00000 -0.00179 -0.00184 -0.00183 D3 0.00000 -0.00014 0.00000 -0.00251 -0.00247 -0.00247 D4 -3.14159 -0.00029 0.00000 -0.00772 -0.00776 3.13383 D5 2.09719 -0.00149 0.00000 -0.00863 -0.00850 2.08868 D6 0.00279 0.00203 0.00000 0.02742 0.02734 0.03013 D7 -2.09160 -0.00008 0.00000 0.00271 0.00257 -2.08903 D8 -1.04440 -0.00163 0.00000 -0.01384 -0.01365 -1.05806 D9 -3.13880 0.00188 0.00000 0.02222 0.02219 -3.11661 D10 1.04999 -0.00022 0.00000 -0.00250 -0.00258 1.04741 D11 -1.08734 -0.00066 0.00000 0.02538 0.02543 -1.06191 D12 3.10145 0.00173 0.00000 0.05684 0.05699 -3.12474 D13 1.00705 0.00225 0.00000 0.06231 0.06228 1.06934 D14 1.00705 0.00000 0.00000 0.03169 0.03168 1.03874 D15 -1.08734 0.00239 0.00000 0.06315 0.06325 -1.02409 D16 3.10145 0.00291 0.00000 0.06861 0.06854 -3.11320 D17 3.10145 -0.00234 0.00000 0.00289 0.00282 3.10427 D18 1.00705 0.00005 0.00000 0.03435 0.03438 1.04144 D19 -1.08734 0.00057 0.00000 0.03982 0.03967 -1.04767 D20 -1.25664 0.00086 0.00000 0.02161 0.02106 -1.23557 D21 1.88496 0.00014 0.00000 -0.00455 -0.00484 1.88012 D22 0.83776 0.00233 0.00000 0.04734 0.04739 0.88515 D23 -2.30383 0.00160 0.00000 0.02118 0.02149 -2.28235 D24 2.93215 -0.00145 0.00000 0.00665 0.00676 2.93892 D25 -0.20944 -0.00217 0.00000 -0.01951 -0.01914 -0.22858 D26 0.00000 0.00080 0.00000 0.02340 0.02359 0.02359 D27 -3.14159 0.00097 0.00000 0.02742 0.02761 -3.11398 D28 -3.14159 0.00007 0.00000 -0.00276 -0.00295 3.13864 D29 0.00000 0.00025 0.00000 0.00126 0.00107 0.00107 Item Value Threshold Converged? Maximum Force 0.042992 0.000450 NO RMS Force 0.009228 0.000300 NO Maximum Displacement 0.222967 0.001800 NO RMS Displacement 0.084345 0.001200 NO Predicted change in Energy=-8.339553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276365 2.533032 1.276019 2 1 0 0.578019 2.638459 2.082672 3 1 0 2.154114 3.150259 1.289742 4 6 0 1.063365 1.670192 0.307901 5 1 0 1.778945 1.579824 -0.488449 6 6 0 -0.152196 0.762502 0.236140 7 1 0 -0.693555 0.986247 -0.678624 8 1 0 -0.797708 0.972409 1.077776 9 6 0 0.222881 -0.750834 0.243027 10 1 0 0.839510 -0.964964 -0.624001 11 1 0 -0.676773 -1.349167 0.173333 12 6 0 0.950982 -1.157753 1.511322 13 1 0 1.953417 -0.800782 1.635444 14 6 0 0.398977 -1.890275 2.452554 15 1 0 -0.604461 -2.256347 2.350946 16 1 0 0.933300 -2.139521 3.348887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072143 0.000000 3 H 1.073127 1.837050 0.000000 4 C 1.314197 2.079161 2.084309 0.000000 5 H 2.067497 3.028794 2.401870 1.074428 0.000000 6 C 2.501382 2.731686 3.482890 1.518762 2.218637 7 H 3.177067 3.459979 4.082478 2.127858 2.549855 8 H 2.603195 2.382890 3.674400 2.131479 3.075899 9 C 3.600094 3.872689 4.477030 2.563589 2.896266 10 H 4.004609 4.514323 4.725003 2.804033 2.716037 11 H 4.483540 4.595785 5.431862 3.487509 3.879110 12 C 3.712565 3.857041 4.478347 3.075406 3.489833 13 H 3.420804 3.730966 3.971210 2.942834 3.195097 14 C 4.660438 4.547339 5.462565 4.209260 4.753461 15 H 5.256531 5.042752 6.161759 4.730051 5.334697 16 H 5.123204 4.955665 5.806223 4.876312 5.410526 6 7 8 9 10 6 C 0.000000 7 H 1.086243 0.000000 8 H 1.081248 1.759539 0.000000 9 C 1.559140 2.169504 2.169787 0.000000 10 H 2.169668 2.482035 3.054495 1.085274 0.000000 11 H 2.176757 2.486016 2.494466 1.082699 1.755696 12 C 2.555478 3.478089 2.789887 1.517987 2.146904 13 H 2.972459 3.943963 3.320224 2.221728 2.524447 14 C 3.500501 4.390020 3.393675 2.492257 3.242754 15 H 3.713542 4.438541 3.476086 2.719262 3.550075 16 H 4.391950 5.351441 4.223558 3.475559 4.143937 11 12 13 14 15 11 H 0.000000 12 C 2.115759 0.000000 13 H 3.058822 1.071313 0.000000 14 C 2.577767 1.314235 2.066627 0.000000 15 H 2.360128 2.081173 3.028754 1.072949 0.000000 16 H 3.647072 2.083465 2.401821 1.072864 1.836911 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 2.240884 -0.977367 0.149557 2 1 0 2.008307 -1.359320 1.123985 3 1 0 2.952022 -1.519186 -0.444007 4 6 0 1.666435 0.115219 -0.301417 5 1 0 1.912915 0.477359 -1.282487 6 6 0 0.646441 0.920670 0.484394 7 1 0 1.037521 1.924129 0.625994 8 1 0 0.510765 0.464365 1.455206 9 6 0 -0.733533 1.013976 -0.235246 10 1 0 -0.598942 1.506628 -1.192846 11 1 0 -1.414146 1.610910 0.358616 12 6 0 -1.370705 -0.348893 -0.437452 13 1 0 -0.918933 -0.997252 -1.160808 14 6 0 -2.413583 -0.762600 0.246994 15 1 0 -2.880511 -0.131476 0.978350 16 1 0 -2.824638 -1.742180 0.097013 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5367810 2.0019590 1.7134146 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 217.9169515276 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\Gauche3conformer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002840 -0.001895 -0.001133 Ang= -0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723012. 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) = -231.691495336 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 0.001584403 -0.000431542 -0.000923741 2 1 0.000767621 0.002087237 0.002333561 3 1 -0.000925790 0.001398445 0.001694120 4 6 -0.003963843 -0.005436441 0.000502956 5 1 0.000107439 -0.001352558 -0.002271695 6 6 0.006644111 0.000660164 -0.001088991 7 1 -0.001594024 -0.001559397 0.000238668 8 1 -0.001962012 -0.000725009 0.000449055 9 6 0.003880364 0.001639764 0.004804200 10 1 0.000064162 -0.000289567 -0.000490779 11 1 -0.002016731 0.001576887 -0.003398018 12 6 -0.003529447 0.003229299 -0.004673255 13 1 0.001938670 0.002215714 -0.000892915 14 6 0.001646829 0.000386377 0.000447517 15 1 -0.000945863 -0.001762478 0.002431608 16 1 -0.001695889 -0.001636895 0.000837707 ------------------------------------------------------------------- Cartesian Forces: Max 0.006644111 RMS 0.002328249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005364059 RMS 0.001994853 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.99D-03 DEPred=-8.34D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.0890D-01 Trust test= 9.58D-01 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01246 0.01250 Eigenvalues --- 0.02680 0.02681 0.02681 0.02690 0.03975 Eigenvalues --- 0.04041 0.05302 0.05319 0.09175 0.09267 Eigenvalues --- 0.12758 0.12811 0.14620 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.20666 0.22000 Eigenvalues --- 0.22005 0.23362 0.27704 0.28519 0.29420 Eigenvalues --- 0.36686 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37527 Eigenvalues --- 0.53929 0.60515 RFO step: Lambda=-1.82676842D-03 EMin= 2.36172161D-03 Quartic linear search produced a step of 0.01512. Iteration 1 RMS(Cart)= 0.08694245 RMS(Int)= 0.00371104 Iteration 2 RMS(Cart)= 0.00480525 RMS(Int)= 0.00005480 Iteration 3 RMS(Cart)= 0.00001078 RMS(Int)= 0.00005403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02606 0.00146 0.00006 0.00420 0.00426 2.03032 R2 2.02792 0.00007 0.00009 0.00056 0.00065 2.02857 R3 2.48347 0.00452 -0.00117 0.00350 0.00233 2.48580 R4 2.03038 0.00187 0.00013 0.00558 0.00570 2.03608 R5 2.87004 -0.00411 -0.00061 -0.01701 -0.01762 2.85243 R6 2.05270 0.00027 0.00046 0.00268 0.00315 2.05585 R7 2.04326 0.00138 0.00032 0.00507 0.00540 2.04866 R8 2.94635 -0.00536 0.00055 -0.01659 -0.01605 2.93030 R9 2.05087 0.00049 0.00044 0.00314 0.00358 2.05445 R10 2.04600 0.00102 0.00036 0.00428 0.00465 2.05065 R11 2.86858 -0.00344 -0.00063 -0.01472 -0.01535 2.85323 R12 2.02449 0.00245 0.00004 0.00677 0.00681 2.03129 R13 2.48354 0.00476 -0.00117 0.00395 0.00278 2.48632 R14 2.02758 0.00126 0.00008 0.00374 0.00383 2.03141 R15 2.02742 0.00024 0.00008 0.00098 0.00106 2.02848 A1 2.05623 -0.00351 -0.00058 -0.02423 -0.02483 2.03140 A2 2.10975 0.00231 0.00023 0.01540 0.01561 2.12535 A3 2.11720 0.00120 0.00034 0.00889 0.00921 2.12641 A4 2.08665 0.00029 -0.00012 0.00405 0.00391 2.09057 A5 2.16146 0.00319 0.00101 0.01876 0.01975 2.18122 A6 2.03506 -0.00349 -0.00090 -0.02276 -0.02368 2.01138 A7 1.89185 0.00212 -0.00028 0.01278 0.01238 1.90424 A8 1.90183 0.00237 -0.00013 0.02039 0.02021 1.92204 A9 1.96855 -0.00366 0.00088 -0.01208 -0.01118 1.95737 A10 1.89440 -0.00087 -0.00025 -0.00759 -0.00803 1.88637 A11 1.90027 -0.00015 -0.00016 -0.01071 -0.01085 1.88942 A12 1.90563 0.00025 -0.00008 -0.00277 -0.00281 1.90282 A13 1.90145 0.00092 -0.00014 -0.00542 -0.00562 1.89583 A14 1.91369 -0.00122 0.00005 -0.01117 -0.01110 1.90259 A15 1.95980 -0.00340 0.00074 -0.01133 -0.01057 1.94923 A16 1.88773 -0.00084 -0.00035 -0.00820 -0.00875 1.87898 A17 1.91992 0.00079 0.00014 0.00182 0.00185 1.92177 A18 1.87989 0.00381 -0.00046 0.03452 0.03405 1.91394 A19 2.04462 -0.00343 -0.00075 -0.02163 -0.02239 2.02223 A20 2.14877 0.00340 0.00082 0.01891 0.01973 2.16850 A21 2.08951 0.00004 -0.00007 0.00282 0.00274 2.09225 A22 2.11198 0.00224 0.00027 0.01509 0.01533 2.12731 A23 2.11606 0.00137 0.00033 0.00993 0.01023 2.12629 A24 2.05514 -0.00361 -0.00059 -0.02497 -0.02559 2.02955 D1 -3.13814 0.00000 0.00005 -0.00317 -0.00317 -3.14130 D2 -0.00183 0.00019 -0.00003 0.00998 0.01000 0.00817 D3 -0.00247 0.00040 -0.00004 0.01036 0.01027 0.00781 D4 3.13383 0.00058 -0.00012 0.02351 0.02344 -3.12591 D5 2.08868 0.00090 -0.00013 0.03775 0.03775 2.12643 D6 0.03013 -0.00057 0.00041 0.02820 0.02857 0.05870 D7 -2.08903 -0.00015 0.00004 0.02537 0.02543 -2.06360 D8 -1.05806 0.00109 -0.00021 0.05061 0.05046 -1.00760 D9 -3.11661 -0.00039 0.00034 0.04106 0.04128 -3.07533 D10 1.04741 0.00004 -0.00004 0.03823 0.03814 1.08556 D11 -1.06191 0.00032 0.00038 0.08018 0.08056 -0.98136 D12 -3.12474 0.00150 0.00086 0.09979 0.10060 -3.02414 D13 1.06934 -0.00028 0.00094 0.07119 0.07213 1.14147 D14 1.03874 0.00054 0.00048 0.08118 0.08167 1.12041 D15 -1.02409 0.00172 0.00096 0.10078 0.10172 -0.92237 D16 -3.11320 -0.00006 0.00104 0.07219 0.07325 -3.03995 D17 3.10427 -0.00045 0.00004 0.06422 0.06429 -3.11463 D18 1.04144 0.00073 0.00052 0.08383 0.08433 1.12577 D19 -1.04767 -0.00105 0.00060 0.05523 0.05586 -0.99181 D20 -1.23557 0.00019 0.00032 0.09870 0.09900 -1.13657 D21 1.88012 0.00028 -0.00007 0.10309 0.10298 1.98310 D22 0.88515 -0.00038 0.00072 0.08538 0.08605 0.97120 D23 -2.28235 -0.00029 0.00032 0.08977 0.09003 -2.19232 D24 2.93892 0.00125 0.00010 0.09653 0.09671 3.03563 D25 -0.22858 0.00135 -0.00029 0.10092 0.10069 -0.12789 D26 0.02359 0.00003 0.00036 0.00046 0.00080 0.02440 D27 -3.11398 -0.00037 0.00042 -0.01359 -0.01319 -3.12717 D28 3.13864 0.00008 -0.00004 0.00462 0.00459 -3.13995 D29 0.00107 -0.00032 0.00002 -0.00943 -0.00940 -0.00833 Item Value Threshold Converged? Maximum Force 0.005364 0.000450 NO RMS Force 0.001995 0.000300 NO Maximum Displacement 0.327919 0.001800 NO RMS Displacement 0.086838 0.001200 NO Predicted change in Energy=-1.038996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323147 2.534611 1.242300 2 1 0 0.683365 2.650930 2.097566 3 1 0 2.192173 3.163829 1.207404 4 6 0 1.051242 1.673378 0.285899 5 1 0 1.715526 1.582957 -0.557571 6 6 0 -0.157536 0.769949 0.253051 7 1 0 -0.724316 0.966381 -0.654539 8 1 0 -0.799841 0.975271 1.101914 9 6 0 0.233510 -0.730523 0.266365 10 1 0 0.899244 -0.923242 -0.571245 11 1 0 -0.659500 -1.329840 0.121724 12 6 0 0.903015 -1.121037 1.562109 13 1 0 1.854310 -0.659666 1.756057 14 6 0 0.384661 -1.949541 2.443000 15 1 0 -0.563372 -2.429874 2.281491 16 1 0 0.889556 -2.190301 3.359165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074398 0.000000 3 H 1.073471 1.825364 0.000000 4 C 1.315430 2.091191 2.091013 0.000000 5 H 2.073437 3.042314 2.416916 1.077446 0.000000 6 C 2.507003 2.765400 3.487489 1.509440 2.196919 7 H 3.201476 3.520419 4.098965 2.129994 2.518412 8 H 2.637863 2.449296 3.708511 2.140033 3.074125 9 C 3.577828 3.871678 4.459584 2.539254 2.868350 10 H 3.927516 4.465855 4.641056 2.738656 2.635818 11 H 4.485594 4.642603 5.431740 3.460190 3.819238 12 C 3.693582 3.816110 4.488632 3.075620 3.530552 13 H 3.278641 3.528142 3.877407 2.872174 3.225135 14 C 4.736037 4.623081 5.562404 4.268836 4.822154 15 H 5.411560 5.234763 6.327416 4.840046 5.418160 16 H 5.195567 5.007161 5.915538 4.939547 5.500957 6 7 8 9 10 6 C 0.000000 7 H 1.087908 0.000000 8 H 1.084103 1.758098 0.000000 9 C 1.550648 2.155221 2.162334 0.000000 10 H 2.159431 2.492701 3.048065 1.087167 0.000000 11 H 2.162945 2.424751 2.508786 1.085158 1.753627 12 C 2.532633 3.452397 2.739709 1.509865 2.142507 13 H 2.889697 3.886427 3.185190 2.202543 2.529419 14 C 3.533479 4.396268 3.428714 2.499319 3.225486 15 H 3.810267 4.492296 3.611417 2.753825 3.542216 16 H 4.416721 5.355282 4.239115 3.482350 4.129608 11 12 13 14 15 11 H 0.000000 12 C 2.135359 0.000000 13 H 3.072363 1.074914 0.000000 14 C 2.619661 1.315705 2.072567 0.000000 15 H 2.425677 2.093049 3.042187 1.074975 0.000000 16 H 3.690663 2.091153 2.417343 1.073426 1.824767 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 2.253523 -0.976756 0.137279 2 1 0 2.011495 -1.414668 1.088061 3 1 0 2.994537 -1.487007 -0.448283 4 6 0 1.678538 0.129452 -0.282308 5 1 0 1.945408 0.540586 -1.241808 6 6 0 0.645054 0.913765 0.489166 7 1 0 1.006471 1.929063 0.637800 8 1 0 0.488430 0.466267 1.464100 9 6 0 -0.711884 0.985659 -0.257867 10 1 0 -0.542965 1.409797 -1.244530 11 1 0 -1.375908 1.655296 0.279000 12 6 0 -1.353758 -0.375429 -0.380865 13 1 0 -0.825037 -1.090389 -0.984791 14 6 0 -2.475021 -0.721751 0.214039 15 1 0 -3.030609 -0.032586 0.823911 16 1 0 -2.890538 -1.705996 0.109869 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7722912 1.9736416 1.6914993 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0192030031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\Gauche3conformer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005773 0.003862 0.001956 Ang= 0.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692513442 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289135 0.000853134 0.000604293 2 1 -0.000048240 0.000122271 -0.000043276 3 1 0.000285959 -0.000370806 0.000332780 4 6 -0.000899369 -0.000379176 -0.001891496 5 1 0.000134172 0.000114176 0.000178303 6 6 -0.000346762 0.000763881 0.000328935 7 1 0.000226410 0.000403253 0.000845357 8 1 0.000012004 0.000050945 -0.000498256 9 6 0.000062667 -0.000887727 0.000351478 10 1 0.000099632 -0.000501361 0.000564305 11 1 0.000604400 0.000086442 -0.000096085 12 6 -0.000104616 0.000177606 -0.001237221 13 1 -0.000282457 0.000486471 0.000041615 14 6 0.000103875 -0.001240364 0.000168806 15 1 -0.000020128 0.000175439 0.000208175 16 1 -0.000116683 0.000145814 0.000142286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891496 RMS 0.000532027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001595936 RMS 0.000389699 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.02D-03 DEPred=-1.04D-03 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 8.4853D-01 1.0850D+00 Trust test= 9.80D-01 RLast= 3.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00238 0.00247 0.01263 0.01283 Eigenvalues --- 0.02681 0.02682 0.02684 0.02762 0.03967 Eigenvalues --- 0.04061 0.05320 0.05365 0.09048 0.09600 Eigenvalues --- 0.12521 0.12837 0.14363 0.15999 0.16000 Eigenvalues --- 0.16000 0.16013 0.16055 0.20230 0.21989 Eigenvalues --- 0.22040 0.23241 0.27546 0.28529 0.30569 Eigenvalues --- 0.37029 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37312 0.37512 Eigenvalues --- 0.53934 0.60203 RFO step: Lambda=-2.78574500D-04 EMin= 2.22651158D-03 Quartic linear search produced a step of 0.11619. Iteration 1 RMS(Cart)= 0.06984498 RMS(Int)= 0.00262843 Iteration 2 RMS(Cart)= 0.00352169 RMS(Int)= 0.00002528 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00002482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03032 0.00001 0.00050 -0.00013 0.00037 2.03068 R2 2.02857 0.00000 0.00008 0.00000 0.00007 2.02864 R3 2.48580 0.00115 0.00027 0.00211 0.00238 2.48818 R4 2.03608 -0.00007 0.00066 -0.00039 0.00027 2.03635 R5 2.85243 -0.00001 -0.00205 0.00056 -0.00149 2.85094 R6 2.05585 -0.00075 0.00037 -0.00227 -0.00191 2.05394 R7 2.04866 -0.00039 0.00063 -0.00130 -0.00068 2.04798 R8 2.93030 0.00160 -0.00186 0.00684 0.00497 2.93527 R9 2.05445 -0.00028 0.00042 -0.00092 -0.00050 2.05395 R10 2.05065 -0.00053 0.00054 -0.00170 -0.00116 2.04949 R11 2.85323 -0.00070 -0.00178 -0.00221 -0.00399 2.84924 R12 2.03129 -0.00003 0.00079 -0.00035 0.00044 2.03173 R13 2.48632 0.00094 0.00032 0.00165 0.00197 2.48830 R14 2.03141 -0.00009 0.00044 -0.00040 0.00004 2.03145 R15 2.02848 0.00003 0.00012 0.00007 0.00019 2.02868 A1 2.03140 -0.00007 -0.00288 0.00041 -0.00251 2.02889 A2 2.12535 0.00001 0.00181 -0.00046 0.00132 2.12667 A3 2.12641 0.00006 0.00107 0.00016 0.00119 2.12761 A4 2.09057 -0.00028 0.00045 -0.00196 -0.00161 2.08896 A5 2.18122 0.00010 0.00230 -0.00006 0.00213 2.18335 A6 2.01138 0.00019 -0.00275 0.00220 -0.00065 2.01072 A7 1.90424 -0.00031 0.00144 -0.00523 -0.00380 1.90043 A8 1.92204 0.00034 0.00235 0.00243 0.00478 1.92682 A9 1.95737 -0.00045 -0.00130 -0.00104 -0.00234 1.95503 A10 1.88637 -0.00030 -0.00093 -0.00343 -0.00438 1.88199 A11 1.88942 0.00059 -0.00126 0.00472 0.00345 1.89288 A12 1.90282 0.00013 -0.00033 0.00247 0.00214 1.90496 A13 1.89583 0.00024 -0.00065 0.00201 0.00135 1.89718 A14 1.90259 0.00031 -0.00129 0.00585 0.00455 1.90715 A15 1.94923 0.00012 -0.00123 0.00157 0.00034 1.94957 A16 1.87898 -0.00012 -0.00102 -0.00172 -0.00276 1.87622 A17 1.92177 -0.00042 0.00021 -0.00612 -0.00592 1.91585 A18 1.91394 -0.00014 0.00396 -0.00157 0.00237 1.91631 A19 2.02223 -0.00048 -0.00260 -0.00212 -0.00473 2.01750 A20 2.16850 0.00051 0.00229 0.00189 0.00417 2.17267 A21 2.09225 -0.00003 0.00032 0.00009 0.00040 2.09266 A22 2.12731 0.00011 0.00178 0.00026 0.00200 2.12932 A23 2.12629 -0.00002 0.00119 -0.00042 0.00073 2.12702 A24 2.02955 -0.00009 -0.00297 0.00030 -0.00270 2.02684 D1 -3.14130 0.00005 -0.00037 0.00990 0.00952 -3.13178 D2 0.00817 -0.00028 0.00116 -0.01944 -0.01827 -0.01010 D3 0.00781 -0.00032 0.00119 -0.00608 -0.00490 0.00291 D4 -3.12591 -0.00066 0.00272 -0.03542 -0.03269 3.12459 D5 2.12643 -0.00002 0.00439 0.01621 0.02061 2.14704 D6 0.05870 0.00033 0.00332 0.02211 0.02543 0.08413 D7 -2.06360 0.00023 0.00296 0.01796 0.02092 -2.04268 D8 -1.00760 -0.00034 0.00586 -0.01193 -0.00607 -1.01367 D9 -3.07533 0.00001 0.00480 -0.00603 -0.00125 -3.07658 D10 1.08556 -0.00009 0.00443 -0.01018 -0.00576 1.07980 D11 -0.98136 0.00044 0.00936 0.04815 0.05751 -0.92385 D12 -3.02414 0.00027 0.01169 0.04584 0.05752 -2.96662 D13 1.14147 0.00016 0.00838 0.04285 0.05123 1.19270 D14 1.12041 0.00017 0.00949 0.04412 0.05362 1.17403 D15 -0.92237 0.00000 0.01182 0.04181 0.05363 -0.86874 D16 -3.03995 -0.00011 0.00851 0.03882 0.04733 -2.99261 D17 -3.11463 0.00022 0.00747 0.04403 0.05151 -3.06312 D18 1.12577 0.00005 0.00980 0.04172 0.05152 1.17729 D19 -0.99181 -0.00006 0.00649 0.03873 0.04523 -0.94658 D20 -1.13657 0.00037 0.01150 0.09614 0.10763 -1.02893 D21 1.98310 0.00029 0.01197 0.08883 0.10080 2.08389 D22 0.97120 0.00048 0.01000 0.09555 0.10555 1.07675 D23 -2.19232 0.00040 0.01046 0.08825 0.09871 -2.09361 D24 3.03563 -0.00001 0.01124 0.08881 0.10005 3.13568 D25 -0.12789 -0.00009 0.01170 0.08150 0.09321 -0.03468 D26 0.02440 -0.00016 0.00009 -0.00461 -0.00451 0.01989 D27 -3.12717 0.00024 -0.00153 0.01238 0.01085 -3.11632 D28 -3.13995 -0.00025 0.00053 -0.01221 -0.01168 3.13156 D29 -0.00833 0.00015 -0.00109 0.00477 0.00368 -0.00465 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.261926 0.001800 NO RMS Displacement 0.069508 0.001200 NO Predicted change in Energy=-1.622608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350492 2.549800 1.205349 2 1 0 0.734263 2.678032 2.076306 3 1 0 2.233264 3.158535 1.154569 4 6 0 1.043529 1.688770 0.257684 5 1 0 1.691426 1.582022 -0.596735 6 6 0 -0.164201 0.784685 0.265142 7 1 0 -0.748273 0.970419 -0.632473 8 1 0 -0.792922 1.001297 1.120882 9 6 0 0.232637 -0.716813 0.291590 10 1 0 0.926420 -0.908295 -0.522877 11 1 0 -0.649538 -1.323317 0.117925 12 6 0 0.867430 -1.102692 1.603630 13 1 0 1.757489 -0.559839 1.866398 14 6 0 0.386868 -2.012506 2.425291 15 1 0 -0.505374 -2.568479 2.200756 16 1 0 0.861672 -2.238339 3.361253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073509 1.824139 0.000000 4 C 1.316689 2.093244 2.092864 0.000000 5 H 2.073725 3.043443 2.417860 1.077589 0.000000 6 C 2.508767 2.769894 3.489137 1.508653 2.195889 7 H 3.205752 3.528645 4.107424 2.125785 2.515445 8 H 2.645604 2.461010 3.716532 2.142494 3.075620 9 C 3.571459 3.868051 4.445848 2.538804 2.863884 10 H 3.889090 4.433330 4.589201 2.714357 2.606217 11 H 4.492622 4.664864 5.428828 3.458132 3.798927 12 C 3.705762 3.812483 4.497244 3.104004 3.567669 13 H 3.205073 3.402185 3.815674 2.855511 3.264807 14 C 4.819904 4.716315 5.635918 4.339259 4.873925 15 H 5.534605 5.392408 6.433765 4.929381 5.466127 16 H 5.273817 5.083112 5.989738 5.008732 5.563211 6 7 8 9 10 6 C 0.000000 7 H 1.086899 0.000000 8 H 1.083745 1.754196 0.000000 9 C 1.553280 2.159359 2.165964 0.000000 10 H 2.162547 2.519162 3.050348 1.086902 0.000000 11 H 2.168156 2.415382 2.535807 1.084545 1.751147 12 C 2.533378 3.450861 2.723341 1.507751 2.136189 13 H 2.839835 3.855502 3.081808 2.197690 2.553573 14 C 3.576898 4.419990 3.489470 2.501058 3.194072 15 H 3.886736 4.539823 3.740604 2.760116 3.496345 16 H 4.447133 5.370093 4.272258 3.483326 4.106054 11 12 13 14 15 11 H 0.000000 12 C 2.134757 0.000000 13 H 3.071456 1.075148 0.000000 14 C 2.621652 1.316750 2.073935 0.000000 15 H 2.430925 2.095157 3.044171 1.074996 0.000000 16 H 3.693264 2.092598 2.419595 1.073529 1.823338 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 2.277658 -0.968715 0.129844 2 1 0 2.039568 -1.414764 1.078053 3 1 0 3.007380 -1.482601 -0.466687 4 6 0 1.700822 0.141641 -0.280079 5 1 0 1.959283 0.553835 -1.241584 6 6 0 0.653920 0.909894 0.487918 7 1 0 1.002514 1.928818 0.634976 8 1 0 0.501515 0.467007 1.465224 9 6 0 -0.702936 0.958519 -0.266571 10 1 0 -0.528742 1.329135 -1.273376 11 1 0 -1.363531 1.661000 0.229790 12 6 0 -1.355281 -0.399382 -0.328728 13 1 0 -0.779880 -1.169487 -0.810179 14 6 0 -2.533549 -0.684661 0.185207 15 1 0 -3.133048 0.056674 0.681837 16 1 0 -2.948863 -1.673396 0.136408 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0034372 1.9298007 1.6610524 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 217.6610076932 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\Gauche3conformer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006884 0.001235 0.001467 Ang= 0.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692633559 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 0.000245815 -0.000422652 0.000318465 2 1 -0.000226737 -0.000010872 -0.000252968 3 1 -0.000228603 0.000248387 -0.000429215 4 6 0.001255119 -0.000847565 0.000908290 5 1 -0.000283462 0.000435279 0.000013528 6 6 -0.000950703 0.000590706 -0.000634655 7 1 -0.000167049 -0.000280005 0.000067028 8 1 0.000167267 0.000096881 -0.000030125 9 6 0.000207892 -0.000189888 -0.000493445 10 1 0.000052888 0.000066059 -0.000204112 11 1 0.000103771 0.000072979 0.000171568 12 6 -0.000639538 0.000042662 0.001168762 13 1 0.000070173 -0.000116081 -0.000123788 14 6 -0.000140030 0.000325376 -0.000016264 15 1 0.000111243 0.000125092 -0.000189639 16 1 0.000421954 -0.000136356 -0.000273431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255119 RMS 0.000424173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796438 RMS 0.000247170 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 3 4 DE= -1.20D-04 DEPred=-1.62D-04 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.4270D+00 8.9786D-01 Trust test= 7.40D-01 RLast= 2.99D-01 DXMaxT set to 8.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00189 0.00240 0.00262 0.01261 0.01508 Eigenvalues --- 0.02652 0.02681 0.02684 0.03253 0.04003 Eigenvalues --- 0.04133 0.05333 0.05356 0.09046 0.09653 Eigenvalues --- 0.12728 0.12914 0.14417 0.15983 0.16000 Eigenvalues --- 0.16000 0.16016 0.16024 0.20107 0.21930 Eigenvalues --- 0.21995 0.23203 0.27661 0.28529 0.30768 Eigenvalues --- 0.36954 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37272 0.37502 Eigenvalues --- 0.53923 0.60731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.39464983D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82540 0.17460 Iteration 1 RMS(Cart)= 0.01544985 RMS(Int)= 0.00012731 Iteration 2 RMS(Cart)= 0.00025874 RMS(Int)= 0.00001387 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 -0.00008 -0.00006 -0.00016 -0.00023 2.03046 R2 2.02864 -0.00003 -0.00001 -0.00003 -0.00004 2.02860 R3 2.48818 -0.00043 -0.00042 -0.00027 -0.00068 2.48750 R4 2.03635 -0.00022 -0.00005 -0.00055 -0.00060 2.03575 R5 2.85094 0.00025 0.00026 0.00058 0.00084 2.85178 R6 2.05394 -0.00001 0.00033 -0.00067 -0.00034 2.05361 R7 2.04798 -0.00010 0.00012 -0.00055 -0.00043 2.04755 R8 2.93527 -0.00013 -0.00087 0.00213 0.00127 2.93654 R9 2.05395 0.00018 0.00009 0.00023 0.00032 2.05427 R10 2.04949 -0.00015 0.00020 -0.00079 -0.00059 2.04890 R11 2.84924 0.00036 0.00070 -0.00010 0.00060 2.84984 R12 2.03173 -0.00003 -0.00008 -0.00013 -0.00021 2.03153 R13 2.48830 -0.00066 -0.00034 -0.00078 -0.00112 2.48718 R14 2.03145 -0.00012 -0.00001 -0.00035 -0.00036 2.03109 R15 2.02868 -0.00002 -0.00003 0.00001 -0.00002 2.02865 A1 2.02889 0.00031 0.00044 0.00135 0.00176 2.03065 A2 2.12667 -0.00017 -0.00023 -0.00085 -0.00111 2.12557 A3 2.12761 -0.00013 -0.00021 -0.00043 -0.00067 2.12693 A4 2.08896 -0.00005 0.00028 -0.00104 -0.00080 2.08816 A5 2.18335 -0.00017 -0.00037 -0.00013 -0.00054 2.18280 A6 2.01072 0.00023 0.00011 0.00142 0.00149 2.01222 A7 1.90043 0.00058 0.00066 0.00259 0.00325 1.90369 A8 1.92682 0.00000 -0.00083 -0.00098 -0.00182 1.92500 A9 1.95503 -0.00080 0.00041 -0.00344 -0.00303 1.95200 A10 1.88199 -0.00010 0.00076 -0.00082 -0.00005 1.88194 A11 1.89288 0.00001 -0.00060 0.00195 0.00135 1.89423 A12 1.90496 0.00032 -0.00037 0.00084 0.00046 1.90542 A13 1.89718 -0.00009 -0.00024 -0.00026 -0.00049 1.89668 A14 1.90715 0.00010 -0.00079 0.00262 0.00183 1.90897 A15 1.94957 -0.00012 -0.00006 0.00013 0.00007 1.94964 A16 1.87622 0.00002 0.00048 -0.00024 0.00024 1.87646 A17 1.91585 0.00012 0.00103 -0.00160 -0.00057 1.91528 A18 1.91631 -0.00002 -0.00041 -0.00064 -0.00105 1.91526 A19 2.01750 -0.00012 0.00083 -0.00158 -0.00080 2.01670 A20 2.17267 0.00018 -0.00073 0.00188 0.00111 2.17378 A21 2.09266 -0.00005 -0.00007 0.00011 0.00000 2.09265 A22 2.12932 -0.00012 -0.00035 -0.00031 -0.00067 2.12865 A23 2.12702 -0.00020 -0.00013 -0.00100 -0.00114 2.12588 A24 2.02684 0.00032 0.00047 0.00135 0.00181 2.02865 D1 -3.13178 -0.00040 -0.00166 -0.01555 -0.01721 3.13420 D2 -0.01010 0.00000 0.00319 -0.00004 0.00314 -0.00696 D3 0.00291 0.00023 0.00085 -0.00197 -0.00110 0.00181 D4 3.12459 0.00063 0.00571 0.01355 0.01925 -3.13935 D5 2.14704 -0.00006 -0.00360 0.00237 -0.00123 2.14581 D6 0.08413 -0.00029 -0.00444 0.00238 -0.00206 0.08207 D7 -2.04268 -0.00015 -0.00365 0.00437 0.00071 -2.04197 D8 -1.01367 0.00032 0.00106 0.01724 0.01831 -0.99536 D9 -3.07658 0.00009 0.00022 0.01725 0.01747 -3.05911 D10 1.07980 0.00023 0.00101 0.01924 0.02025 1.10004 D11 -0.92385 -0.00022 -0.01004 0.00344 -0.00660 -0.93045 D12 -2.96662 -0.00025 -0.01004 0.00241 -0.00763 -2.97425 D13 1.19270 -0.00021 -0.00894 0.00134 -0.00760 1.18509 D14 1.17403 0.00002 -0.00936 0.00582 -0.00355 1.17048 D15 -0.86874 -0.00001 -0.00936 0.00479 -0.00457 -0.87332 D16 -2.99261 0.00003 -0.00826 0.00372 -0.00454 -2.99716 D17 -3.06312 0.00009 -0.00899 0.00640 -0.00259 -3.06572 D18 1.17729 0.00006 -0.00900 0.00537 -0.00362 1.17367 D19 -0.94658 0.00010 -0.00790 0.00430 -0.00359 -0.95017 D20 -1.02893 -0.00007 -0.01879 0.03892 0.02013 -1.00881 D21 2.08389 0.00023 -0.01760 0.05535 0.03775 2.12164 D22 1.07675 -0.00019 -0.01843 0.03759 0.01916 1.09591 D23 -2.09361 0.00011 -0.01723 0.05402 0.03679 -2.05682 D24 3.13568 -0.00010 -0.01747 0.03595 0.01849 -3.12902 D25 -0.03468 0.00020 -0.01627 0.05238 0.03611 0.00143 D26 0.01989 -0.00010 0.00079 -0.00991 -0.00912 0.01076 D27 -3.11632 -0.00054 -0.00189 -0.01737 -0.01927 -3.13559 D28 3.13156 0.00020 0.00204 0.00716 0.00920 3.14076 D29 -0.00465 -0.00024 -0.00064 -0.00030 -0.00094 -0.00559 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.050616 0.001800 NO RMS Displacement 0.015416 0.001200 NO Predicted change in Energy=-3.537686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356630 2.546946 1.204581 2 1 0 0.734629 2.681430 2.070328 3 1 0 2.235867 3.160385 1.149686 4 6 0 1.051080 1.684181 0.258539 5 1 0 1.696126 1.582286 -0.598227 6 6 0 -0.164590 0.790021 0.260282 7 1 0 -0.742445 0.974558 -0.641379 8 1 0 -0.796199 1.016128 1.111139 9 6 0 0.224078 -0.714049 0.298607 10 1 0 0.918817 -0.914770 -0.513040 11 1 0 -0.659845 -1.318442 0.128460 12 6 0 0.855017 -1.093719 1.614677 13 1 0 1.736616 -0.540109 1.883016 14 6 0 0.391943 -2.022614 2.423990 15 1 0 -0.486787 -2.595264 2.189219 16 1 0 0.874244 -2.253688 3.354811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074472 0.000000 3 H 1.073489 1.825019 0.000000 4 C 1.316328 2.092183 2.092138 0.000000 5 H 2.072665 3.042003 2.415971 1.077271 0.000000 6 C 2.508504 2.768084 3.488819 1.509099 2.197040 7 H 3.207193 3.528246 4.105618 2.128415 2.513528 8 H 2.643256 2.456971 3.713858 2.141416 3.074760 9 C 3.568971 3.863798 4.447794 2.537134 2.871305 10 H 3.889136 4.431746 4.594145 2.714291 2.616630 11 H 4.490593 4.659870 5.430280 3.458313 3.806953 12 C 3.697870 3.804453 4.496707 3.097464 3.572872 13 H 3.183484 3.378961 3.805349 2.838371 3.265389 14 C 4.826848 4.729750 5.646892 4.343267 4.881597 15 H 5.550678 5.417518 6.451432 4.940265 5.476028 16 H 5.282261 5.101449 6.002399 5.012483 5.569264 6 7 8 9 10 6 C 0.000000 7 H 1.086721 0.000000 8 H 1.083519 1.753835 0.000000 9 C 1.553950 2.160818 2.166723 0.000000 10 H 2.162894 2.519092 3.050837 1.087071 0.000000 11 H 2.169855 2.420190 2.536626 1.084232 1.751184 12 C 2.534258 3.452455 2.726081 1.508069 2.136182 13 H 2.831447 3.848704 3.071289 2.197357 2.559345 14 C 3.591974 4.434677 3.516989 2.501554 3.182932 15 H 3.909573 4.563033 3.781553 2.760201 3.478791 16 H 4.463121 5.385609 4.303038 3.483329 4.093282 11 12 13 14 15 11 H 0.000000 12 C 2.134045 0.000000 13 H 3.070389 1.075038 0.000000 14 C 2.621368 1.316157 2.073311 0.000000 15 H 2.430421 2.094080 3.043180 1.074808 0.000000 16 H 3.692892 2.091402 2.417896 1.073516 1.824195 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 2.275933 -0.970326 0.131187 2 1 0 2.043040 -1.404122 1.086211 3 1 0 3.011072 -1.483937 -0.458858 4 6 0 1.698345 0.136041 -0.287219 5 1 0 1.962915 0.544650 -1.248236 6 6 0 0.660847 0.916773 0.481829 7 1 0 1.011000 1.936814 0.615513 8 1 0 0.517027 0.483935 1.464672 9 6 0 -0.702447 0.956198 -0.262910 10 1 0 -0.536303 1.319246 -1.274006 11 1 0 -1.362494 1.659714 0.232027 12 6 0 -1.351555 -0.404195 -0.310475 13 1 0 -0.769021 -1.179919 -0.773739 14 6 0 -2.541988 -0.680683 0.178087 15 1 0 -3.152009 0.068786 0.648601 16 1 0 -2.960044 -1.668017 0.124815 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0255095 1.9280063 1.6575562 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 217.6517065546 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\Gauche3conformer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002637 -0.000121 0.000477 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692655184 A.U. after 10 cycles NFock= 10 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 -0.000200695 0.000423229 0.000061881 2 1 0.000098991 -0.000187008 0.000121039 3 1 0.000070293 -0.000151341 0.000028568 4 6 -0.000165055 0.000310409 -0.000500366 5 1 0.000148604 -0.000255157 0.000150955 6 6 0.000003894 -0.000361364 0.000019746 7 1 0.000106640 -0.000089954 -0.000043194 8 1 -0.000011672 -0.000010276 0.000116720 9 6 -0.000218625 0.000446369 0.000005526 10 1 0.000078088 0.000075968 -0.000033968 11 1 -0.000130867 0.000035009 -0.000024091 12 6 0.000460051 -0.000300028 -0.000102670 13 1 -0.000074457 0.000162056 0.000064253 14 6 -0.000048733 -0.000310454 0.000075927 15 1 -0.000101094 0.000105459 0.000053497 16 1 -0.000015363 0.000107084 0.000006177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500366 RMS 0.000189795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322798 RMS 0.000109108 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 3 4 5 DE= -2.16D-05 DEPred=-3.54D-05 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 1.5100D+00 2.6440D-01 Trust test= 6.11D-01 RLast= 8.81D-02 DXMaxT set to 8.98D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.00242 0.00269 0.01259 0.01665 Eigenvalues --- 0.02616 0.02681 0.02771 0.03664 0.03993 Eigenvalues --- 0.04381 0.05323 0.05361 0.09034 0.09663 Eigenvalues --- 0.12686 0.12875 0.14365 0.15853 0.16000 Eigenvalues --- 0.16000 0.16015 0.16048 0.20221 0.21517 Eigenvalues --- 0.21994 0.23817 0.27564 0.28542 0.30861 Eigenvalues --- 0.36989 0.37146 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37263 0.37293 0.37508 Eigenvalues --- 0.53910 0.60965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.62886643D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68616 0.26155 0.05229 Iteration 1 RMS(Cart)= 0.00702061 RMS(Int)= 0.00002620 Iteration 2 RMS(Cart)= 0.00004146 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 0.00002 0.00005 -0.00004 0.00001 2.03047 R2 2.02860 -0.00003 0.00001 -0.00007 -0.00006 2.02854 R3 2.48750 0.00020 0.00009 0.00005 0.00014 2.48764 R4 2.03575 -0.00001 0.00017 -0.00022 -0.00004 2.03571 R5 2.85178 0.00004 -0.00019 0.00037 0.00018 2.85196 R6 2.05361 -0.00004 0.00021 -0.00019 0.00002 2.05362 R7 2.04755 0.00010 0.00017 0.00003 0.00020 2.04776 R8 2.93654 -0.00032 -0.00066 -0.00043 -0.00109 2.93545 R9 2.05427 0.00006 -0.00007 0.00023 0.00016 2.05443 R10 2.04890 0.00009 0.00025 -0.00004 0.00020 2.04911 R11 2.84984 0.00024 0.00002 0.00076 0.00078 2.85062 R12 2.03153 0.00004 0.00004 0.00002 0.00007 2.03159 R13 2.48718 0.00021 0.00025 -0.00010 0.00015 2.48733 R14 2.03109 0.00001 0.00011 -0.00009 0.00002 2.03111 R15 2.02865 -0.00002 0.00000 -0.00005 -0.00006 2.02860 A1 2.03065 0.00005 -0.00042 0.00081 0.00039 2.03104 A2 2.12557 0.00000 0.00028 -0.00033 -0.00005 2.12552 A3 2.12693 -0.00006 0.00015 -0.00046 -0.00031 2.12663 A4 2.08816 0.00009 0.00033 0.00004 0.00038 2.08854 A5 2.18280 -0.00012 0.00006 -0.00055 -0.00048 2.18232 A6 2.01222 0.00003 -0.00043 0.00051 0.00009 2.01231 A7 1.90369 -0.00001 -0.00082 0.00111 0.00028 1.90397 A8 1.92500 -0.00003 0.00032 -0.00047 -0.00015 1.92485 A9 1.95200 0.00010 0.00107 -0.00102 0.00006 1.95206 A10 1.88194 0.00008 0.00025 0.00061 0.00085 1.88279 A11 1.89423 -0.00013 -0.00060 -0.00046 -0.00106 1.89316 A12 1.90542 -0.00001 -0.00026 0.00030 0.00004 1.90546 A13 1.89668 -0.00010 0.00008 -0.00075 -0.00066 1.89602 A14 1.90897 -0.00017 -0.00081 -0.00013 -0.00094 1.90803 A15 1.94964 0.00028 -0.00004 0.00081 0.00077 1.95041 A16 1.87646 0.00008 0.00007 0.00036 0.00043 1.87689 A17 1.91528 -0.00009 0.00049 -0.00046 0.00003 1.91531 A18 1.91526 -0.00001 0.00021 0.00014 0.00034 1.91560 A19 2.01670 -0.00003 0.00050 -0.00054 -0.00003 2.01667 A20 2.17378 -0.00001 -0.00057 0.00042 -0.00014 2.17364 A21 2.09265 0.00004 -0.00002 0.00012 0.00011 2.09276 A22 2.12865 0.00002 0.00011 -0.00011 0.00000 2.12865 A23 2.12588 -0.00007 0.00032 -0.00070 -0.00038 2.12550 A24 2.02865 0.00005 -0.00043 0.00081 0.00039 2.02904 D1 3.13420 0.00030 0.00490 0.00383 0.00873 -3.14026 D2 -0.00696 0.00011 -0.00003 0.00156 0.00153 -0.00543 D3 0.00181 -0.00004 0.00060 0.00133 0.00193 0.00374 D4 -3.13935 -0.00023 -0.00433 -0.00094 -0.00527 3.13857 D5 2.14581 0.00013 -0.00069 -0.00041 -0.00111 2.14471 D6 0.08207 0.00006 -0.00068 -0.00154 -0.00222 0.07984 D7 -2.04197 0.00003 -0.00132 -0.00089 -0.00221 -2.04418 D8 -0.99536 -0.00006 -0.00543 -0.00260 -0.00803 -1.00338 D9 -3.05911 -0.00012 -0.00542 -0.00373 -0.00915 -3.06825 D10 1.10004 -0.00015 -0.00605 -0.00308 -0.00913 1.09091 D11 -0.93045 -0.00001 -0.00093 -0.00360 -0.00453 -0.93498 D12 -2.97425 0.00004 -0.00061 -0.00353 -0.00415 -2.97840 D13 1.18509 -0.00002 -0.00029 -0.00415 -0.00445 1.18065 D14 1.17048 -0.00004 -0.00169 -0.00316 -0.00485 1.16564 D15 -0.87332 0.00001 -0.00137 -0.00309 -0.00446 -0.87778 D16 -2.99716 -0.00005 -0.00105 -0.00371 -0.00476 -3.00192 D17 -3.06572 -0.00003 -0.00188 -0.00252 -0.00440 -3.07012 D18 1.17367 0.00003 -0.00156 -0.00246 -0.00402 1.16965 D19 -0.95017 -0.00003 -0.00124 -0.00308 -0.00432 -0.95449 D20 -1.00881 0.00004 -0.01194 0.00595 -0.00599 -1.01480 D21 2.12164 -0.00009 -0.01712 0.00562 -0.01150 2.11014 D22 1.09591 0.00003 -0.01153 0.00523 -0.00630 1.08961 D23 -2.05682 -0.00010 -0.01671 0.00490 -0.01181 -2.06863 D24 -3.12902 0.00007 -0.01103 0.00548 -0.00555 -3.13457 D25 0.00143 -0.00006 -0.01621 0.00515 -0.01106 -0.00963 D26 0.01076 -0.00006 0.00310 -0.00311 -0.00001 0.01076 D27 -3.13559 0.00014 0.00548 -0.00189 0.00359 -3.13199 D28 3.14076 -0.00020 -0.00228 -0.00346 -0.00574 3.13502 D29 -0.00559 0.00001 0.00010 -0.00224 -0.00213 -0.00773 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.024986 0.001800 NO RMS Displacement 0.007035 0.001200 NO Predicted change in Energy=-6.172315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352662 2.546606 1.207169 2 1 0 0.729037 2.679478 2.072006 3 1 0 2.234100 3.157192 1.156585 4 6 0 1.050186 1.683650 0.260212 5 1 0 1.700720 1.577300 -0.591822 6 6 0 -0.165059 0.788749 0.259409 7 1 0 -0.741834 0.973422 -0.642927 8 1 0 -0.797502 1.013241 1.110211 9 6 0 0.224192 -0.714628 0.295613 10 1 0 0.916190 -0.913991 -0.518819 11 1 0 -0.660663 -1.318493 0.127765 12 6 0 0.860058 -1.095933 1.609311 13 1 0 1.745856 -0.546458 1.872411 14 6 0 0.392917 -2.017375 2.424911 15 1 0 -0.492972 -2.582042 2.197785 16 1 0 0.877293 -2.247437 3.354870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074479 0.000000 3 H 1.073456 1.825218 0.000000 4 C 1.316401 2.092226 2.092000 0.000000 5 H 2.072937 3.042194 2.416087 1.077249 0.000000 6 C 2.508343 2.767629 3.488611 1.509195 2.197166 7 H 3.206973 3.527740 4.106492 2.128713 2.516614 8 H 2.642690 2.455955 3.713393 2.141471 3.075092 9 C 3.569317 3.863987 4.446571 2.536781 2.867160 10 H 3.891693 4.434008 4.595476 2.715250 2.612919 11 H 4.489719 4.657802 5.428617 3.457948 3.805200 12 C 3.697630 3.805915 4.492441 3.095529 3.563408 13 H 3.188133 3.388277 3.803658 2.838402 3.253433 14 C 4.820158 4.722070 5.636910 4.337685 4.871623 15 H 5.539920 5.403029 6.438931 4.932713 5.467569 16 H 5.274604 5.093350 5.990276 5.006021 5.557249 6 7 8 9 10 6 C 0.000000 7 H 1.086731 0.000000 8 H 1.083626 1.754474 0.000000 9 C 1.553373 2.159531 2.166324 0.000000 10 H 2.161958 2.515308 3.050361 1.087155 0.000000 11 H 2.168737 2.419386 2.533951 1.084340 1.751616 12 C 2.534783 3.452661 2.728593 1.508484 2.136631 13 H 2.834810 3.850398 3.079331 2.197734 2.557618 14 C 3.588184 4.432173 3.511433 2.501905 3.186976 15 H 3.902187 4.557730 3.768503 2.760402 3.485409 16 H 4.459462 5.383111 4.298308 3.483547 4.096957 11 12 13 14 15 11 H 0.000000 12 C 2.134738 0.000000 13 H 3.071019 1.075073 0.000000 14 C 2.622088 1.316236 2.073474 0.000000 15 H 2.430980 2.094161 3.043324 1.074818 0.000000 16 H 3.693569 2.091228 2.417729 1.073487 1.824399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.274285 -0.970533 0.132856 2 1 0 2.040804 -1.403445 1.088147 3 1 0 3.005353 -1.487674 -0.459100 4 6 0 1.696748 0.135407 -0.286979 5 1 0 1.955676 0.539047 -1.251601 6 6 0 0.659955 0.917264 0.482064 7 1 0 1.010583 1.937214 0.615288 8 1 0 0.515441 0.484174 1.464812 9 6 0 -0.702629 0.958604 -0.262666 10 1 0 -0.535775 1.326195 -1.272093 11 1 0 -1.362677 1.659969 0.235549 12 6 0 -1.351619 -0.402062 -0.316729 13 1 0 -0.771038 -1.174225 -0.788399 14 6 0 -2.537094 -0.683771 0.181033 15 1 0 -3.142728 0.060919 0.664643 16 1 0 -2.953511 -1.671628 0.125284 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0022391 1.9317885 1.6603378 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 217.6814348346 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\Gauche3conformer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000362 -0.000123 -0.000105 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692660995 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033047 0.000032224 0.000119767 2 1 -0.000027044 0.000032637 -0.000031668 3 1 -0.000002769 -0.000002290 -0.000008237 4 6 0.000012952 -0.000037951 -0.000090195 5 1 -0.000022915 0.000023708 -0.000033522 6 6 -0.000017368 -0.000070005 0.000034676 7 1 0.000036629 0.000001612 0.000012168 8 1 -0.000004965 0.000019454 -0.000001344 9 6 -0.000017425 0.000093093 0.000028213 10 1 0.000015061 -0.000021966 0.000013635 11 1 -0.000002231 -0.000016666 0.000004934 12 6 0.000036112 0.000039931 -0.000059566 13 1 0.000020454 -0.000023798 -0.000033067 14 6 -0.000082642 -0.000067403 0.000059664 15 1 0.000023991 -0.000021747 -0.000018210 16 1 -0.000000886 0.000019165 0.000002752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119767 RMS 0.000039737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104407 RMS 0.000031170 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 3 4 5 6 DE= -5.81D-06 DEPred=-6.17D-06 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 1.5100D+00 9.8960D-02 Trust test= 9.41D-01 RLast= 3.30D-02 DXMaxT set to 8.98D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00236 0.00275 0.01261 0.01692 Eigenvalues --- 0.02645 0.02681 0.02930 0.03937 0.04097 Eigenvalues --- 0.04396 0.05347 0.05348 0.09035 0.09770 Eigenvalues --- 0.12603 0.12803 0.14239 0.15745 0.16000 Eigenvalues --- 0.16000 0.16013 0.16026 0.20133 0.21237 Eigenvalues --- 0.21996 0.23246 0.27602 0.28598 0.31107 Eigenvalues --- 0.37002 0.37101 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37306 0.37504 Eigenvalues --- 0.53908 0.60564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.63367049D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.77190 0.14755 0.06322 0.01733 Iteration 1 RMS(Cart)= 0.00193715 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 -0.00001 0.00001 -0.00003 -0.00002 2.03045 R2 2.02854 0.00000 0.00002 -0.00003 -0.00001 2.02852 R3 2.48764 0.00010 -0.00002 0.00022 0.00020 2.48784 R4 2.03571 0.00001 0.00005 -0.00004 0.00001 2.03572 R5 2.85196 0.00002 -0.00008 0.00020 0.00011 2.85208 R6 2.05362 -0.00003 0.00006 -0.00013 -0.00008 2.05355 R7 2.04776 0.00001 0.00000 0.00001 0.00001 2.04776 R8 2.93545 0.00000 0.00006 -0.00016 -0.00010 2.93535 R9 2.05443 0.00000 -0.00005 0.00004 -0.00001 2.05442 R10 2.04911 0.00001 0.00002 0.00000 0.00002 2.04913 R11 2.85062 -0.00003 -0.00016 0.00016 0.00001 2.85063 R12 2.03159 0.00000 -0.00001 0.00000 -0.00001 2.03158 R13 2.48733 0.00010 0.00002 0.00018 0.00021 2.48753 R14 2.03111 0.00000 0.00002 -0.00004 -0.00001 2.03110 R15 2.02860 0.00000 0.00001 -0.00002 -0.00001 2.02858 A1 2.03104 0.00001 -0.00019 0.00029 0.00010 2.03114 A2 2.12552 0.00000 0.00008 -0.00011 -0.00003 2.12548 A3 2.12663 -0.00001 0.00010 -0.00018 -0.00007 2.12656 A4 2.08854 0.00002 0.00001 0.00012 0.00013 2.08867 A5 2.18232 -0.00003 0.00012 -0.00030 -0.00018 2.18214 A6 2.01231 0.00000 -0.00013 0.00018 0.00005 2.01236 A7 1.90397 -0.00005 -0.00026 -0.00014 -0.00040 1.90357 A8 1.92485 -0.00003 0.00010 -0.00005 0.00005 1.92490 A9 1.95206 0.00009 0.00027 0.00008 0.00035 1.95240 A10 1.88279 0.00001 -0.00011 0.00016 0.00005 1.88284 A11 1.89316 -0.00003 0.00007 -0.00038 -0.00031 1.89285 A12 1.90546 0.00000 -0.00008 0.00033 0.00024 1.90570 A13 1.89602 0.00000 0.00017 -0.00004 0.00013 1.89615 A14 1.90803 -0.00003 -0.00001 -0.00013 -0.00014 1.90789 A15 1.95041 0.00010 -0.00019 0.00060 0.00041 1.95082 A16 1.87689 0.00001 -0.00007 0.00004 -0.00003 1.87686 A17 1.91531 -0.00005 0.00014 -0.00030 -0.00015 1.91516 A18 1.91560 -0.00004 -0.00003 -0.00020 -0.00023 1.91537 A19 2.01667 0.00000 0.00015 -0.00011 0.00005 2.01672 A20 2.17364 -0.00003 -0.00013 -0.00005 -0.00017 2.17347 A21 2.09276 0.00003 -0.00003 0.00016 0.00013 2.09289 A22 2.12865 0.00000 0.00002 -0.00002 0.00000 2.12865 A23 2.12550 -0.00001 0.00017 -0.00028 -0.00011 2.12539 A24 2.02904 0.00001 -0.00019 0.00030 0.00011 2.02915 D1 -3.14026 -0.00006 -0.00077 -0.00069 -0.00146 3.14147 D2 -0.00543 -0.00003 -0.00029 -0.00029 -0.00057 -0.00600 D3 0.00374 -0.00001 -0.00027 -0.00016 -0.00042 0.00331 D4 3.13857 0.00001 0.00022 0.00025 0.00046 3.13903 D5 2.14471 -0.00002 -0.00001 -0.00194 -0.00195 2.14276 D6 0.07984 0.00001 0.00023 -0.00203 -0.00180 0.07804 D7 -2.04418 -0.00003 0.00008 -0.00246 -0.00238 -2.04656 D8 -1.00338 0.00000 0.00046 -0.00156 -0.00109 -1.00448 D9 -3.06825 0.00003 0.00070 -0.00164 -0.00094 -3.06920 D10 1.09091 -0.00001 0.00055 -0.00208 -0.00153 1.08939 D11 -0.93498 0.00002 0.00057 0.00074 0.00131 -0.93367 D12 -2.97840 0.00002 0.00056 0.00079 0.00135 -2.97704 D13 1.18065 0.00002 0.00074 0.00073 0.00147 1.18212 D14 1.16564 -0.00001 0.00046 0.00037 0.00083 1.16646 D15 -0.87778 0.00000 0.00046 0.00041 0.00087 -0.87691 D16 -3.00192 0.00000 0.00063 0.00035 0.00098 -3.00094 D17 -3.07012 -0.00001 0.00032 0.00053 0.00085 -3.06927 D18 1.16965 0.00000 0.00032 0.00057 0.00089 1.17054 D19 -0.95449 0.00000 0.00049 0.00051 0.00100 -0.95349 D20 -1.01480 -0.00002 -0.00212 -0.00005 -0.00217 -1.01697 D21 2.11014 -0.00001 -0.00217 0.00020 -0.00196 2.10818 D22 1.08961 0.00002 -0.00194 0.00009 -0.00185 1.08776 D23 -2.06863 0.00002 -0.00198 0.00034 -0.00164 -2.07027 D24 -3.13457 -0.00002 -0.00196 -0.00015 -0.00211 -3.13668 D25 -0.00963 -0.00001 -0.00200 0.00010 -0.00190 -0.01153 D26 0.01076 0.00003 0.00081 -0.00011 0.00070 0.01146 D27 -3.13199 0.00001 0.00054 -0.00020 0.00034 -3.13165 D28 3.13502 0.00004 0.00077 0.00015 0.00092 3.13594 D29 -0.00773 0.00002 0.00050 0.00006 0.00056 -0.00717 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006413 0.001800 NO RMS Displacement 0.001937 0.001200 NO Predicted change in Energy=-3.122264D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352261 2.548575 1.206210 2 1 0 0.728000 2.682778 2.070372 3 1 0 2.233217 3.159768 1.154741 4 6 0 1.050484 1.683999 0.260358 5 1 0 1.700841 1.577185 -0.591761 6 6 0 -0.164459 0.788588 0.260718 7 1 0 -0.741851 0.973320 -0.641163 8 1 0 -0.796295 1.012905 1.112022 9 6 0 0.224887 -0.714732 0.295935 10 1 0 0.916962 -0.913627 -0.518540 11 1 0 -0.659996 -1.318427 0.127564 12 6 0 0.860557 -1.097510 1.609304 13 1 0 1.747543 -0.549852 1.872166 14 6 0 0.391860 -2.018441 2.424764 15 1 0 -0.494775 -2.581812 2.197364 16 1 0 0.875942 -2.249438 3.354637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074470 0.000000 3 H 1.073448 1.825261 0.000000 4 C 1.316509 2.092297 2.092050 0.000000 5 H 2.073115 3.042319 2.416250 1.077256 0.000000 6 C 2.508376 2.767542 3.488642 1.509255 2.197260 7 H 3.206169 3.526348 4.105711 2.128443 2.516712 8 H 2.642620 2.455684 3.713326 2.141563 3.075220 9 C 3.570538 3.865853 4.447773 2.537082 2.866937 10 H 3.892440 4.435347 4.596188 2.715175 2.612273 11 H 4.490697 4.659472 5.429550 3.458026 3.804674 12 C 3.701107 3.810608 4.496137 3.097180 3.564374 13 H 3.193743 3.395386 3.809444 2.841463 3.255365 14 C 4.823368 4.726526 5.640692 4.338952 4.872513 15 H 5.542093 5.406220 6.441642 4.933251 5.467834 16 H 5.278593 5.098821 5.995102 5.007690 5.558557 6 7 8 9 10 6 C 0.000000 7 H 1.086691 0.000000 8 H 1.083630 1.754477 0.000000 9 C 1.553319 2.159225 2.166458 0.000000 10 H 2.162001 2.515405 3.050493 1.087150 0.000000 11 H 2.168593 2.418624 2.534333 1.084350 1.751602 12 C 2.535095 3.452630 2.728791 1.508487 2.136519 13 H 2.836184 3.851488 3.080769 2.197765 2.556887 14 C 3.587756 4.431235 3.510564 2.501889 3.187379 15 H 3.901193 4.556012 3.767078 2.760315 3.485969 16 H 4.459190 5.382364 4.297509 3.483512 4.097264 11 12 13 14 15 11 H 0.000000 12 C 2.134582 0.000000 13 H 3.070927 1.075068 0.000000 14 C 2.621745 1.316345 2.073643 0.000000 15 H 2.430538 2.094252 3.043453 1.074811 0.000000 16 H 3.693222 2.091258 2.417851 1.073480 1.824450 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 2.276651 -0.969347 0.132840 2 1 0 2.044708 -1.401960 1.088631 3 1 0 3.008528 -1.485263 -0.459170 4 6 0 1.697095 0.135607 -0.287144 5 1 0 1.955401 0.539855 -1.251686 6 6 0 0.659432 0.915959 0.482372 7 1 0 1.009674 1.935862 0.616630 8 1 0 0.514890 0.481825 1.464660 9 6 0 -0.702871 0.958015 -0.262720 10 1 0 -0.535729 1.325875 -1.271996 11 1 0 -1.362709 1.659504 0.235620 12 6 0 -1.352895 -0.402131 -0.317558 13 1 0 -0.773643 -1.174099 -0.791163 14 6 0 -2.537989 -0.683433 0.181629 15 1 0 -3.142552 0.061352 0.666415 16 1 0 -2.955100 -1.670971 0.125549 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0094236 1.9295589 1.6593451 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 217.6558771920 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\Gauche3conformer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000122 -0.000034 -0.000098 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) = -231.692661187 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 -0.000014425 -0.000022202 -0.000040304 2 1 0.000008014 -0.000010024 0.000001836 3 1 0.000001710 0.000000817 0.000002085 4 6 -0.000003842 0.000035103 0.000056215 5 1 -0.000000777 -0.000005619 0.000001364 6 6 0.000033320 -0.000032845 -0.000009955 7 1 -0.000008639 0.000008035 -0.000009073 8 1 0.000004340 0.000004119 -0.000005345 9 6 -0.000017672 0.000020815 0.000036339 10 1 0.000002639 -0.000005506 -0.000004857 11 1 -0.000000832 -0.000011269 -0.000003083 12 6 -0.000035027 -0.000024694 0.000001703 13 1 0.000005744 0.000007790 0.000002996 14 6 0.000020339 0.000032090 -0.000029724 15 1 0.000004172 0.000004101 -0.000002056 16 1 0.000000937 -0.000000711 0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056215 RMS 0.000018310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052417 RMS 0.000011932 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 3 4 5 6 7 DE= -1.92D-07 DEPred=-3.12D-07 R= 6.15D-01 Trust test= 6.15D-01 RLast= 7.49D-03 DXMaxT set to 8.98D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00252 0.00314 0.01265 0.01691 Eigenvalues --- 0.02618 0.02683 0.02939 0.03891 0.04373 Eigenvalues --- 0.04570 0.05339 0.05360 0.09041 0.09611 Eigenvalues --- 0.12583 0.12810 0.14279 0.15657 0.15980 Eigenvalues --- 0.16000 0.16001 0.16038 0.20353 0.21459 Eigenvalues --- 0.21990 0.23241 0.27640 0.28542 0.31745 Eigenvalues --- 0.36997 0.37063 0.37198 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37277 0.37437 0.37508 Eigenvalues --- 0.53900 0.63480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.92244013D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71071 0.25444 0.02709 0.00546 0.00230 Iteration 1 RMS(Cart)= 0.00079500 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00001 -0.00001 -0.00001 2.03045 R2 2.02852 0.00000 0.00001 0.00000 0.00000 2.02853 R3 2.48784 -0.00005 -0.00006 0.00000 -0.00006 2.48778 R4 2.03572 0.00000 0.00000 0.00000 0.00001 2.03572 R5 2.85208 -0.00001 -0.00004 0.00001 -0.00003 2.85204 R6 2.05355 0.00001 0.00003 0.00000 0.00003 2.05357 R7 2.04776 -0.00001 0.00000 0.00000 0.00000 2.04776 R8 2.93535 -0.00003 0.00005 -0.00010 -0.00006 2.93529 R9 2.05442 0.00001 0.00000 0.00003 0.00002 2.05444 R10 2.04913 0.00001 -0.00001 0.00003 0.00002 2.04915 R11 2.85063 -0.00003 -0.00002 -0.00008 -0.00010 2.85053 R12 2.03158 0.00001 0.00000 0.00002 0.00002 2.03161 R13 2.48753 -0.00005 -0.00006 -0.00001 -0.00007 2.48746 R14 2.03110 -0.00001 0.00001 -0.00001 -0.00001 2.03109 R15 2.02858 0.00000 0.00001 0.00000 0.00001 2.02859 A1 2.03114 0.00000 -0.00005 0.00003 -0.00002 2.03112 A2 2.12548 0.00000 0.00002 -0.00002 0.00000 2.12548 A3 2.12656 0.00000 0.00003 -0.00001 0.00002 2.12658 A4 2.08867 0.00000 -0.00004 0.00005 0.00001 2.08868 A5 2.18214 0.00001 0.00007 -0.00002 0.00005 2.18219 A6 2.01236 -0.00001 -0.00003 -0.00003 -0.00006 2.01230 A7 1.90357 0.00000 0.00009 -0.00007 0.00001 1.90359 A8 1.92490 -0.00001 -0.00001 -0.00008 -0.00008 1.92481 A9 1.95240 0.00000 -0.00007 0.00011 0.00004 1.95244 A10 1.88284 0.00000 -0.00003 0.00000 -0.00003 1.88281 A11 1.89285 0.00001 0.00011 -0.00003 0.00008 1.89293 A12 1.90570 0.00000 -0.00008 0.00007 -0.00001 1.90569 A13 1.89615 0.00001 -0.00001 0.00000 -0.00001 1.89613 A14 1.90789 0.00002 0.00005 0.00007 0.00012 1.90801 A15 1.95082 -0.00003 -0.00015 0.00012 -0.00003 1.95079 A16 1.87686 -0.00001 0.00000 -0.00004 -0.00004 1.87682 A17 1.91516 0.00000 0.00006 -0.00016 -0.00009 1.91506 A18 1.91537 0.00001 0.00006 0.00000 0.00006 1.91543 A19 2.01672 0.00000 0.00000 -0.00005 -0.00005 2.01667 A20 2.17347 0.00001 0.00004 0.00001 0.00004 2.17351 A21 2.09289 0.00000 -0.00004 0.00005 0.00001 2.09289 A22 2.12865 0.00000 0.00000 -0.00001 0.00000 2.12864 A23 2.12539 0.00000 0.00005 -0.00004 0.00001 2.12540 A24 2.02915 0.00000 -0.00005 0.00004 -0.00001 2.02914 D1 3.14147 0.00001 0.00023 -0.00003 0.00020 -3.14152 D2 -0.00600 0.00001 0.00013 -0.00004 0.00009 -0.00591 D3 0.00331 0.00000 0.00008 -0.00008 0.00000 0.00331 D4 3.13903 0.00000 -0.00002 -0.00009 -0.00011 3.13892 D5 2.14276 0.00000 0.00056 0.00025 0.00081 2.14357 D6 0.07804 0.00000 0.00056 0.00034 0.00089 0.07893 D7 -2.04656 0.00001 0.00071 0.00023 0.00094 -2.04562 D8 -1.00448 0.00000 0.00047 0.00024 0.00071 -1.00377 D9 -3.06920 0.00000 0.00046 0.00032 0.00078 -3.06841 D10 1.08939 0.00001 0.00062 0.00022 0.00083 1.09022 D11 -0.93367 0.00000 -0.00030 -0.00053 -0.00083 -0.93450 D12 -2.97704 -0.00001 -0.00032 -0.00052 -0.00084 -2.97789 D13 1.18212 -0.00001 -0.00033 -0.00065 -0.00098 1.18114 D14 1.16646 0.00000 -0.00017 -0.00057 -0.00074 1.16572 D15 -0.87691 0.00000 -0.00018 -0.00057 -0.00075 -0.87766 D16 -3.00094 -0.00001 -0.00019 -0.00070 -0.00089 -3.00182 D17 -3.06927 0.00001 -0.00019 -0.00055 -0.00074 -3.07001 D18 1.17054 0.00000 -0.00021 -0.00054 -0.00075 1.16979 D19 -0.95349 0.00000 -0.00022 -0.00067 -0.00089 -0.95437 D20 -1.01697 0.00001 0.00043 0.00041 0.00084 -1.01613 D21 2.10818 0.00001 0.00044 0.00044 0.00088 2.10906 D22 1.08776 0.00000 0.00036 0.00038 0.00074 1.08851 D23 -2.07027 0.00000 0.00037 0.00041 0.00078 -2.06949 D24 -3.13668 0.00000 0.00043 0.00024 0.00067 -3.13601 D25 -0.01153 0.00000 0.00044 0.00027 0.00071 -0.01082 D26 0.01146 0.00000 -0.00012 0.00019 0.00007 0.01153 D27 -3.13165 0.00000 -0.00010 0.00013 0.00003 -3.13162 D28 3.13594 0.00000 -0.00011 0.00022 0.00011 3.13605 D29 -0.00717 0.00000 -0.00009 0.00016 0.00007 -0.00710 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002118 0.001800 NO RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-4.131182D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352363 2.547860 1.206696 2 1 0 0.728128 2.681657 2.070934 3 1 0 2.233484 3.158858 1.155666 4 6 0 1.050483 1.683866 0.260392 5 1 0 1.700911 1.577302 -0.591707 6 6 0 -0.164589 0.788659 0.260154 7 1 0 -0.741460 0.973386 -0.642077 8 1 0 -0.796848 1.013279 1.111063 9 6 0 0.224432 -0.714699 0.295924 10 1 0 0.916339 -0.914064 -0.518595 11 1 0 -0.660548 -1.318390 0.127963 12 6 0 0.860392 -1.096972 1.609238 13 1 0 1.747115 -0.548779 1.871918 14 6 0 0.392328 -2.018047 2.424839 15 1 0 -0.493965 -2.582001 2.197571 16 1 0 0.876616 -2.248636 3.354710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073450 1.825249 0.000000 4 C 1.316476 2.092263 2.092034 0.000000 5 H 2.073095 3.042296 2.416250 1.077259 0.000000 6 C 2.508360 2.767546 3.488629 1.509236 2.197206 7 H 3.206404 3.526799 4.105905 2.128448 2.516431 8 H 2.642573 2.455685 3.713275 2.141485 3.075117 9 C 3.570158 3.865179 4.447459 2.537072 2.867255 10 H 3.892514 4.435121 4.596380 2.715521 2.613007 11 H 4.490363 4.658748 5.429303 3.458135 3.805187 12 C 3.699848 3.809028 4.494796 3.096543 3.564039 13 H 3.191790 3.393179 3.807380 2.840249 3.254505 14 C 4.822141 4.724958 5.639237 4.338450 4.872215 15 H 5.541320 5.405149 6.440652 4.933112 5.467847 16 H 5.276994 5.096853 5.993152 5.006955 5.558010 6 7 8 9 10 6 C 0.000000 7 H 1.086704 0.000000 8 H 1.083629 1.754468 0.000000 9 C 1.553288 2.159265 2.166419 0.000000 10 H 2.161971 2.515156 3.050482 1.087162 0.000000 11 H 2.168664 2.419038 2.534115 1.084363 1.751596 12 C 2.534998 3.452641 2.729062 1.508433 2.136412 13 H 2.835689 3.850995 3.080694 2.197692 2.556985 14 C 3.587982 4.431717 3.511280 2.501836 3.187031 15 H 3.901720 4.556932 3.768060 2.760284 3.485473 16 H 4.459321 5.382741 4.298200 3.483457 4.096968 11 12 13 14 15 11 H 0.000000 12 C 2.134587 0.000000 13 H 3.070915 1.075079 0.000000 14 C 2.621776 1.316308 2.073624 0.000000 15 H 2.430584 2.094213 3.043433 1.074807 0.000000 16 H 3.693254 2.091235 2.417841 1.073483 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 2.275773 -0.969803 0.132926 2 1 0 2.043391 -1.402261 1.088676 3 1 0 3.007340 -1.486270 -0.458992 4 6 0 1.696953 0.135449 -0.287184 5 1 0 1.955539 0.539438 -1.251763 6 6 0 0.659676 0.916511 0.482097 7 1 0 1.010160 1.936443 0.615605 8 1 0 0.515430 0.483029 1.464715 9 6 0 -0.702868 0.958241 -0.262507 10 1 0 -0.536147 1.326145 -1.271849 11 1 0 -1.362805 1.659548 0.235985 12 6 0 -1.352432 -0.402067 -0.317271 13 1 0 -0.772703 -1.173950 -0.790458 14 6 0 -2.537625 -0.683639 0.181429 15 1 0 -3.142684 0.061075 0.665697 16 1 0 -2.954376 -1.671338 0.125437 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0066581 1.9303857 1.6596887 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 217.6653945412 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\Gauche3conformer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000003 0.000031 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 8 cycles NFock= 8 Conv=0.24D-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 -0.000000149 -0.000001312 -0.000002204 2 1 0.000000211 -0.000002236 -0.000000100 3 1 -0.000000946 0.000001398 -0.000001508 4 6 0.000006053 0.000002840 -0.000000913 5 1 0.000001480 0.000000811 0.000002151 6 6 -0.000004003 -0.000014956 0.000001951 7 1 -0.000003000 0.000001211 0.000000059 8 1 -0.000000353 -0.000000119 -0.000000742 9 6 0.000004759 0.000010447 -0.000003478 10 1 -0.000000518 -0.000000531 -0.000006646 11 1 0.000001142 0.000003334 -0.000000976 12 6 -0.000005174 0.000000301 0.000007109 13 1 -0.000004291 -0.000000128 0.000003485 14 6 0.000005085 -0.000003597 0.000001967 15 1 -0.000003050 0.000005784 0.000001760 16 1 0.000002754 -0.000003245 -0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014956 RMS 0.000003939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011760 RMS 0.000002939 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 3 4 5 6 7 8 DE= -3.50D-08 DEPred=-4.13D-08 R= 8.47D-01 Trust test= 8.47D-01 RLast= 3.75D-03 DXMaxT set to 8.98D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00247 0.00362 0.01260 0.01687 Eigenvalues --- 0.02676 0.02751 0.03065 0.04016 0.04374 Eigenvalues --- 0.04658 0.05340 0.05402 0.09031 0.09667 Eigenvalues --- 0.12586 0.12807 0.14336 0.15673 0.15989 Eigenvalues --- 0.16000 0.16001 0.16044 0.20365 0.21655 Eigenvalues --- 0.21864 0.22945 0.28142 0.28765 0.31129 Eigenvalues --- 0.36972 0.37039 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37255 0.37278 0.37402 0.37558 Eigenvalues --- 0.53929 0.62601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.67137312D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.72925 0.20077 0.07017 0.00219 -0.00239 Iteration 1 RMS(Cart)= 0.00016367 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48778 0.00000 0.00000 -0.00001 -0.00001 2.48777 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85204 0.00001 0.00000 0.00002 0.00002 2.85206 R6 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R7 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R8 2.93529 -0.00001 0.00003 -0.00006 -0.00003 2.93526 R9 2.05444 0.00000 0.00000 0.00001 0.00001 2.05445 R10 2.04915 0.00000 -0.00001 0.00000 -0.00001 2.04914 R11 2.85053 0.00001 0.00003 -0.00001 0.00002 2.85055 R12 2.03161 0.00000 -0.00001 0.00000 0.00000 2.03160 R13 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R14 2.03109 0.00000 0.00000 -0.00001 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03112 0.00000 0.00000 0.00001 0.00001 2.03113 A2 2.12548 0.00000 0.00000 -0.00001 -0.00001 2.12547 A3 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A4 2.08868 0.00000 -0.00001 0.00001 -0.00001 2.08867 A5 2.18219 0.00000 0.00000 -0.00001 -0.00001 2.18218 A6 2.01230 0.00000 0.00002 0.00000 0.00002 2.01232 A7 1.90359 0.00000 0.00003 -0.00004 0.00000 1.90358 A8 1.92481 0.00000 0.00002 -0.00001 0.00000 1.92481 A9 1.95244 0.00000 -0.00004 0.00004 0.00000 1.95244 A10 1.88281 0.00000 0.00000 -0.00002 -0.00001 1.88280 A11 1.89293 0.00000 0.00000 0.00001 0.00001 1.89295 A12 1.90569 0.00000 -0.00001 0.00001 0.00000 1.90569 A13 1.89613 0.00000 -0.00001 0.00001 0.00001 1.89614 A14 1.90801 0.00000 -0.00002 0.00000 -0.00002 1.90799 A15 1.95079 0.00000 -0.00002 0.00003 0.00001 1.95080 A16 1.87682 0.00000 0.00001 -0.00003 -0.00002 1.87681 A17 1.91506 0.00000 0.00003 0.00000 0.00004 1.91510 A18 1.91543 0.00000 0.00000 -0.00001 -0.00002 1.91542 A19 2.01667 0.00000 0.00001 0.00000 0.00001 2.01667 A20 2.17351 0.00000 0.00000 0.00001 0.00001 2.17352 A21 2.09289 0.00000 -0.00001 -0.00001 -0.00002 2.09288 A22 2.12864 0.00000 0.00000 -0.00001 -0.00001 2.12863 A23 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 A24 2.02914 0.00000 0.00000 0.00001 0.00001 2.02915 D1 -3.14152 0.00000 0.00001 0.00004 0.00004 -3.14147 D2 -0.00591 0.00000 0.00002 0.00003 0.00006 -0.00585 D3 0.00331 0.00000 0.00003 0.00001 0.00003 0.00335 D4 3.13892 0.00000 0.00004 0.00000 0.00005 3.13896 D5 2.14357 0.00000 -0.00009 0.00010 0.00002 2.14359 D6 0.07893 0.00000 -0.00012 0.00016 0.00004 0.07897 D7 -2.04562 0.00000 -0.00009 0.00012 0.00003 -2.04558 D8 -1.00377 0.00000 -0.00007 0.00010 0.00003 -1.00374 D9 -3.06841 0.00000 -0.00011 0.00015 0.00005 -3.06837 D10 1.09022 0.00000 -0.00007 0.00012 0.00004 1.09027 D11 -0.93450 0.00000 0.00012 0.00006 0.00018 -0.93432 D12 -2.97789 0.00000 0.00011 0.00009 0.00021 -2.97768 D13 1.18114 0.00000 0.00014 0.00009 0.00024 1.18137 D14 1.16572 0.00000 0.00013 0.00005 0.00018 1.16591 D15 -0.87766 0.00000 0.00013 0.00008 0.00021 -0.87745 D16 -3.00182 0.00000 0.00016 0.00008 0.00024 -3.00158 D17 -3.07001 0.00000 0.00013 0.00004 0.00018 -3.06983 D18 1.16979 0.00000 0.00013 0.00007 0.00021 1.16999 D19 -0.95437 0.00000 0.00016 0.00007 0.00023 -0.95414 D20 -1.01613 0.00000 -0.00003 0.00006 0.00003 -1.01610 D21 2.10906 0.00000 -0.00001 0.00011 0.00009 2.10916 D22 1.08851 0.00000 -0.00003 0.00009 0.00007 1.08857 D23 -2.06949 0.00000 -0.00001 0.00014 0.00013 -2.06935 D24 -3.13601 0.00000 0.00001 0.00005 0.00006 -3.13595 D25 -0.01082 0.00000 0.00002 0.00010 0.00013 -0.01069 D26 0.01153 -0.00001 -0.00009 -0.00010 -0.00019 0.01134 D27 -3.13162 0.00000 -0.00008 -0.00006 -0.00014 -3.13176 D28 3.13605 -0.00001 -0.00007 -0.00005 -0.00012 3.13593 D29 -0.00710 0.00000 -0.00006 -0.00001 -0.00007 -0.00717 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-3.626881D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3746 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7811 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.844 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6726 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0303 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2962 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.0674 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2836 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8666 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8771 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.457 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1879 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6404 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3211 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7722 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5339 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7251 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7461 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5465 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5328 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.914 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9622 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7766 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2612 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9956 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3387 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1898 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8467 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8178 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 4.5226 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2051 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.5119 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -175.8071 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4652 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -53.5429 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -170.6203 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6742 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.7911 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -50.2863 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -171.9918 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -175.8987 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.024 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.6815 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2198 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8404 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 62.3668 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -118.5729 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -179.68 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -0.6198 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6605 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.4287 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6823 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352363 2.547860 1.206696 2 1 0 0.728128 2.681657 2.070934 3 1 0 2.233484 3.158858 1.155666 4 6 0 1.050483 1.683866 0.260392 5 1 0 1.700911 1.577302 -0.591707 6 6 0 -0.164589 0.788659 0.260154 7 1 0 -0.741460 0.973386 -0.642077 8 1 0 -0.796848 1.013279 1.111063 9 6 0 0.224432 -0.714699 0.295924 10 1 0 0.916339 -0.914064 -0.518595 11 1 0 -0.660548 -1.318390 0.127963 12 6 0 0.860392 -1.096972 1.609238 13 1 0 1.747115 -0.548779 1.871918 14 6 0 0.392328 -2.018047 2.424839 15 1 0 -0.493965 -2.582001 2.197571 16 1 0 0.876616 -2.248636 3.354710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073450 1.825249 0.000000 4 C 1.316476 2.092263 2.092034 0.000000 5 H 2.073095 3.042296 2.416250 1.077259 0.000000 6 C 2.508360 2.767546 3.488629 1.509236 2.197206 7 H 3.206404 3.526799 4.105905 2.128448 2.516431 8 H 2.642573 2.455685 3.713275 2.141485 3.075117 9 C 3.570158 3.865179 4.447459 2.537072 2.867255 10 H 3.892514 4.435121 4.596380 2.715521 2.613007 11 H 4.490363 4.658748 5.429303 3.458135 3.805187 12 C 3.699848 3.809028 4.494796 3.096543 3.564039 13 H 3.191790 3.393179 3.807380 2.840249 3.254505 14 C 4.822141 4.724958 5.639237 4.338450 4.872215 15 H 5.541320 5.405149 6.440652 4.933112 5.467847 16 H 5.276994 5.096853 5.993152 5.006955 5.558010 6 7 8 9 10 6 C 0.000000 7 H 1.086704 0.000000 8 H 1.083629 1.754468 0.000000 9 C 1.553288 2.159265 2.166419 0.000000 10 H 2.161971 2.515156 3.050482 1.087162 0.000000 11 H 2.168664 2.419038 2.534115 1.084363 1.751596 12 C 2.534998 3.452641 2.729062 1.508433 2.136412 13 H 2.835689 3.850995 3.080694 2.197692 2.556985 14 C 3.587982 4.431717 3.511280 2.501836 3.187031 15 H 3.901720 4.556932 3.768060 2.760284 3.485473 16 H 4.459321 5.382741 4.298200 3.483457 4.096968 11 12 13 14 15 11 H 0.000000 12 C 2.134587 0.000000 13 H 3.070915 1.075079 0.000000 14 C 2.621776 1.316308 2.073624 0.000000 15 H 2.430584 2.094213 3.043433 1.074807 0.000000 16 H 3.693254 2.091235 2.417841 1.073483 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 2.275773 -0.969803 0.132926 2 1 0 2.043391 -1.402261 1.088676 3 1 0 3.007340 -1.486270 -0.458992 4 6 0 1.696953 0.135449 -0.287184 5 1 0 1.955539 0.539438 -1.251763 6 6 0 0.659676 0.916511 0.482097 7 1 0 1.010160 1.936443 0.615605 8 1 0 0.515430 0.483029 1.464715 9 6 0 -0.702868 0.958241 -0.262507 10 1 0 -0.536147 1.326145 -1.271849 11 1 0 -1.362805 1.659548 0.235985 12 6 0 -1.352432 -0.402067 -0.317271 13 1 0 -0.772703 -1.173950 -0.790458 14 6 0 -2.537625 -0.683639 0.181429 15 1 0 -3.142684 0.061075 0.665697 16 1 0 -2.954376 -1.671338 0.125437 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0066581 1.9303857 1.6596887 ********************************************************************** 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 -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35810 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43551 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87432 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96970 1.01303 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08679 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53734 1.59663 1.63882 1.66023 Alpha virt. eigenvalues -- 1.73925 1.77060 2.01320 2.08160 2.33002 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195643 0.399407 0.395994 0.541981 -0.041056 -0.078899 2 H 0.399407 0.464952 -0.021370 -0.054377 0.002299 -0.001786 3 H 0.395994 -0.021370 0.466346 -0.051578 -0.002096 0.002579 4 C 0.541981 -0.054377 -0.051578 5.288895 0.397756 0.270158 5 H -0.041056 0.002299 -0.002096 0.397756 0.460407 -0.040633 6 C -0.078899 -0.001786 0.002579 0.270158 -0.040633 5.455926 7 H 0.001060 0.000055 -0.000063 -0.048694 -0.000655 0.386850 8 H 0.001849 0.002247 0.000054 -0.048855 0.002209 0.388729 9 C 0.000614 0.000001 -0.000071 -0.091470 0.000038 0.248880 10 H 0.000180 0.000006 0.000000 -0.001453 0.001978 -0.048716 11 H -0.000048 0.000000 0.000001 0.003525 -0.000037 -0.037504 12 C 0.000109 0.000066 0.000002 -0.000173 0.000154 -0.090467 13 H 0.001674 0.000050 0.000035 0.004261 0.000078 -0.001727 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001060 0.001849 0.000614 0.000180 -0.000048 0.000109 2 H 0.000055 0.002247 0.000001 0.000006 0.000000 0.000066 3 H -0.000063 0.000054 -0.000071 0.000000 0.000001 0.000002 4 C -0.048694 -0.048855 -0.091470 -0.001453 0.003525 -0.000173 5 H -0.000655 0.002209 0.000038 0.001978 -0.000037 0.000154 6 C 0.386850 0.388729 0.248880 -0.048716 -0.037504 -0.090467 7 H 0.503826 -0.021918 -0.044836 -0.000458 -0.002191 0.004085 8 H -0.021918 0.489418 -0.041342 0.003157 -0.000745 -0.000312 9 C -0.044836 -0.041342 5.462609 0.383741 0.393967 0.265651 10 H -0.000458 0.003157 0.383741 0.514269 -0.023282 -0.048377 11 H -0.002191 -0.000745 0.393967 -0.023282 0.491662 -0.050607 12 C 0.004085 -0.000312 0.265651 -0.048377 -0.050607 5.290724 13 H 0.000020 0.000339 -0.039532 -0.000048 0.002173 0.394987 14 C -0.000026 0.000863 -0.080366 0.000665 0.001973 0.544570 15 H -0.000001 0.000046 -0.001840 0.000083 0.002396 -0.054818 16 H 0.000001 -0.000011 0.002671 -0.000066 0.000058 -0.051774 13 14 15 16 1 C 0.001674 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004261 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001727 0.000540 0.000012 -0.000070 7 H 0.000020 -0.000026 -0.000001 0.000001 8 H 0.000339 0.000863 0.000046 -0.000011 9 C -0.039532 -0.080366 -0.001840 0.002671 10 H -0.000048 0.000665 0.000083 -0.000066 11 H 0.002173 0.001973 0.002396 0.000058 12 C 0.394987 0.544570 -0.054818 -0.051774 13 H 0.441870 -0.038966 0.002189 -0.001941 14 C -0.038966 5.195730 0.399798 0.396778 15 H 0.002189 0.399798 0.472546 -0.021972 16 H -0.001941 0.396778 -0.021972 0.467847 Mulliken charges: 1 1 C -0.418563 2 H 0.208447 3 H 0.210167 4 C -0.210173 5 H 0.219558 6 C -0.453870 7 H 0.222944 8 H 0.224272 9 C -0.458714 10 H 0.218320 11 H 0.218663 12 C -0.203820 13 H 0.234540 14 C -0.421815 15 H 0.201564 16 H 0.208478 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000051 4 C 0.009385 6 C -0.006654 9 C -0.021731 12 C 0.030720 14 C -0.011772 Electronic spatial extent (au): = 772.0000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0500 YY= -37.4378 ZZ= -39.2181 XY= -0.8901 XZ= -2.1013 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1480 YY= 1.4641 ZZ= -0.3162 XY= -0.8901 XZ= -2.1013 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7504 YYY= -0.4738 ZZZ= -0.0853 XYY= -0.1299 XXY= -4.9257 XXZ= 1.0545 XZZ= 4.0057 YZZ= 0.8146 YYZ= 0.1323 XYZ= -1.8089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7735 YYYY= -212.9200 ZZZZ= -90.0083 XXXY= -11.2214 XXXZ= -30.2878 YYYX= 2.8062 YYYZ= 1.4227 ZZZX= -2.5791 ZZZY= -2.9696 XXYY= -148.5197 XXZZ= -145.8578 YYZZ= -50.9645 XXYZ= 1.2989 YYXZ= 0.0204 ZZXY= -3.3542 N-N= 2.176653945412D+02 E-N=-9.735475607912D+02 KE= 2.312810159529D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RHF|3-21G|C6H10|OI513|08-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,1.3523630418,2.5478599125,1.2066960592|H,0.728127629 4,2.6816572185,2.0709344435|H,2.2334836713,3.1588577322,1.1556660111|C ,1.0504828188,1.6838656765,0.2603923221|H,1.700911017,1.5773024642,-0. 591707174|C,-0.1645886493,0.7886591968,0.2601542327|H,-0.7414595088,0. 9733860188,-0.6420772422|H,-0.7968480483,1.013278998,1.1110625108|C,0. 2244322402,-0.7146993149,0.2959240766|H,0.9163387433,-0.9140640949,-0. 5185945449|H,-0.6605478813,-1.3183895482,0.1279627926|C,0.860391515,-1 .0969717836,1.6092384012|H,1.7471153782,-0.5487789543,1.871917703|C,0. 392328192,-2.0180467856,2.4248389428|H,-0.4939650835,-2.5820005776,2.1 975708046|H,0.8766160043,-2.2486356082,3.3547098407||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6926612|RMSD=2.438e-009|RMSF=3.939e-006|Dipo le=-0.0323745,0.0319318,-0.1260474|Quadrupole=0.521405,-1.3480312,0.82 66262,1.5338351,0.0206694,0.3721147|PG=C01 [X(C6H10)]||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 10:09:19 2015.