Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 516. 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 06-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_gauche_DFT.chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ react_gauche ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.03826 -0.99259 0.23379 H -2.89594 -1.59789 0.00978 H -1.40418 -1.35056 1.02155 C -1.79863 0.12005 -0.42816 C -0.65589 1.09064 -0.20648 H -2.48454 0.41664 -1.20345 C 0.50687 0.5736 0.67089 H -0.25453 1.38444 -1.17152 H -1.0667 1.99116 0.24545 H 1.14761 1.41041 0.92647 H 0.11074 0.17942 1.60137 C 1.32471 -0.48026 -0.03816 C 2.61468 -0.3798 -0.28048 H 0.78562 -1.34915 -0.36882 H 3.15405 -1.14993 -0.79848 H 3.18702 0.47563 0.02921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0727 estimate D2E/DX2 ! ! R3 R(1,4) 1.3167 estimate D2E/DX2 ! ! R4 R(4,5) 1.5156 estimate D2E/DX2 ! ! R5 R(4,6) 1.0768 estimate D2E/DX2 ! ! R6 R(5,7) 1.5457 estimate D2E/DX2 ! ! R7 R(5,8) 1.0857 estimate D2E/DX2 ! ! R8 R(5,9) 1.0881 estimate D2E/DX2 ! ! R9 R(7,10) 1.0845 estimate D2E/DX2 ! ! R10 R(7,11) 1.0854 estimate D2E/DX2 ! ! R11 R(7,12) 1.5107 estimate D2E/DX2 ! ! R12 R(12,13) 1.3164 estimate D2E/DX2 ! ! R13 R(12,14) 1.0747 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9363 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.134 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.9296 estimate D2E/DX2 ! ! A4 A(1,4,5) 127.219 estimate D2E/DX2 ! ! A5 A(1,4,6) 118.6072 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.1545 estimate D2E/DX2 ! ! A7 A(4,5,7) 115.8494 estimate D2E/DX2 ! ! A8 A(4,5,8) 108.7851 estimate D2E/DX2 ! ! A9 A(4,5,9) 107.824 estimate D2E/DX2 ! ! A10 A(7,5,8) 108.48 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.9717 estimate D2E/DX2 ! ! A12 A(8,5,9) 106.5464 estimate D2E/DX2 ! ! A13 A(5,7,10) 108.6699 estimate D2E/DX2 ! ! A14 A(5,7,11) 109.4836 estimate D2E/DX2 ! ! A15 A(5,7,12) 111.9736 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.0872 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.2105 estimate D2E/DX2 ! ! A18 A(11,7,12) 110.2793 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.3097 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.904 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7774 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7665 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9728 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2607 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.4356 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.1349 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -1.4094 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.7101 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 14.1655 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 136.6331 estimate D2E/DX2 ! ! D7 D(1,4,5,9) -108.1944 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -167.4695 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -45.0019 estimate D2E/DX2 ! ! D10 D(6,4,5,9) 70.1707 estimate D2E/DX2 ! ! D11 D(4,5,7,10) -168.1809 estimate D2E/DX2 ! ! D12 D(4,5,7,11) -51.5314 estimate D2E/DX2 ! ! D13 D(4,5,7,12) 71.0979 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 69.1903 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -174.1602 estimate D2E/DX2 ! ! D16 D(8,5,7,12) -51.5309 estimate D2E/DX2 ! ! D17 D(9,5,7,10) -46.4307 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 70.2188 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -167.1519 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 121.1514 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -57.7588 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 0.7443 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -178.1659 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -116.6727 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 64.4171 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.2812 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.7835 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.4106 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.654 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038261 -0.992591 0.233789 2 1 0 -2.895938 -1.597887 0.009785 3 1 0 -1.404185 -1.350559 1.021550 4 6 0 -1.798628 0.120050 -0.428160 5 6 0 -0.655892 1.090638 -0.206478 6 1 0 -2.484540 0.416641 -1.203454 7 6 0 0.506873 0.573603 0.670892 8 1 0 -0.254534 1.384437 -1.171520 9 1 0 -1.066696 1.991162 0.245446 10 1 0 1.147611 1.410414 0.926467 11 1 0 0.110737 0.179424 1.601375 12 6 0 1.324707 -0.480258 -0.038159 13 6 0 2.614677 -0.379803 -0.280479 14 1 0 0.785616 -1.349152 -0.368817 15 1 0 3.154051 -1.149934 -0.798477 16 1 0 3.187022 0.475629 0.029211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073393 0.000000 3 H 1.072736 1.819387 0.000000 4 C 1.316651 2.084993 2.102364 0.000000 5 C 2.538626 3.506101 2.833273 1.515596 0.000000 6 H 2.061739 2.387367 3.039870 1.076811 2.189107 7 C 3.020220 4.090422 2.734502 2.594024 1.545679 8 H 3.287376 4.155329 3.689371 2.129668 1.085686 9 H 3.137970 4.035212 3.447221 2.119087 1.088089 10 H 4.050187 5.122546 3.760808 3.490040 2.153705 11 H 2.803944 3.838240 2.229805 2.787151 2.164800 12 C 3.412623 4.366377 3.054056 3.204324 2.533539 13 C 4.721209 5.651094 4.334616 4.443976 3.586683 14 H 2.909390 3.709320 2.593906 2.973280 2.838464 15 H 5.296266 6.120157 4.912256 5.126307 4.459405 16 H 5.431492 6.426683 5.039730 5.019196 3.898945 6 7 8 9 10 6 H 0.000000 7 C 3.533605 0.000000 8 H 2.431168 2.152133 0.000000 9 H 2.566848 2.160230 1.742273 0.000000 10 H 4.326277 1.084489 2.523537 2.388349 0.000000 11 H 3.828681 1.085402 3.045394 2.550938 1.745263 12 C 4.083223 1.510706 2.693623 3.450675 2.129909 13 C 5.242921 2.501386 3.484088 4.410281 2.610341 14 H 3.809011 2.203561 3.032946 3.868601 3.069855 15 H 5.866163 3.483845 4.263878 5.363857 3.681931 16 H 5.804271 2.757636 3.756594 4.520809 2.416214 11 12 13 14 15 11 H 0.000000 12 C 2.144056 0.000000 13 C 3.181796 1.316371 0.000000 14 H 2.583343 1.074677 2.071933 0.000000 15 H 4.097345 2.091183 1.073475 2.415322 0.000000 16 H 3.467415 2.094392 1.074826 3.042204 1.824448 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 -2.038261 -0.992591 0.233789 2 1 0 -2.895938 -1.597887 0.009785 3 1 0 -1.404185 -1.350559 1.021550 4 6 0 -1.798628 0.120050 -0.428160 5 6 0 -0.655892 1.090638 -0.206478 6 1 0 -2.484540 0.416641 -1.203454 7 6 0 0.506873 0.573603 0.670892 8 1 0 -0.254534 1.384437 -1.171520 9 1 0 -1.066696 1.991162 0.245446 10 1 0 1.147611 1.410414 0.926467 11 1 0 0.110737 0.179424 1.601375 12 6 0 1.324707 -0.480258 -0.038159 13 6 0 2.614677 -0.379803 -0.280479 14 1 0 0.785616 -1.349152 -0.368817 15 1 0 3.154051 -1.149934 -0.798477 16 1 0 3.187022 0.475629 0.029211 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3709165 1.9585421 1.7380497 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2096490509 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.61D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606921236 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0091 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18553 -10.18456 -10.18219 -10.17833 -10.17010 Alpha occ. eigenvalues -- -10.16746 -0.81094 -0.76665 -0.71135 -0.64096 Alpha occ. eigenvalues -- -0.55867 -0.53641 -0.48318 -0.45217 -0.43748 Alpha occ. eigenvalues -- -0.42604 -0.39532 -0.37203 -0.35505 -0.33557 Alpha occ. eigenvalues -- -0.32718 -0.25688 -0.24943 Alpha virt. eigenvalues -- 0.02706 0.03199 0.10676 0.12112 0.13839 Alpha virt. eigenvalues -- 0.14533 0.15654 0.17630 0.19182 0.19996 Alpha virt. eigenvalues -- 0.20154 0.21963 0.22662 0.30011 0.30205 Alpha virt. eigenvalues -- 0.37363 0.39334 0.48430 0.50397 0.53202 Alpha virt. eigenvalues -- 0.55785 0.56209 0.58962 0.60765 0.64098 Alpha virt. eigenvalues -- 0.65094 0.66323 0.68101 0.69048 0.70349 Alpha virt. eigenvalues -- 0.71915 0.77386 0.83898 0.85868 0.86859 Alpha virt. eigenvalues -- 0.87198 0.89312 0.92164 0.92532 0.94832 Alpha virt. eigenvalues -- 0.95597 0.98189 0.98623 1.01925 1.08633 Alpha virt. eigenvalues -- 1.12042 1.14639 1.24789 1.26036 1.38188 Alpha virt. eigenvalues -- 1.42204 1.46378 1.52504 1.57349 1.66525 Alpha virt. eigenvalues -- 1.69942 1.71593 1.80261 1.83793 1.87058 Alpha virt. eigenvalues -- 1.92821 1.97686 1.98921 2.00158 2.08129 Alpha virt. eigenvalues -- 2.13658 2.16796 2.20436 2.24346 2.32266 Alpha virt. eigenvalues -- 2.34016 2.39763 2.43120 2.48030 2.51518 Alpha virt. eigenvalues -- 2.55191 2.60405 2.80591 2.81180 2.91015 Alpha virt. eigenvalues -- 2.92279 4.12151 4.13797 4.20474 4.28230 Alpha virt. eigenvalues -- 4.41848 4.53475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995017 0.367264 0.370088 0.702867 -0.046971 -0.049332 2 H 0.367264 0.569573 -0.046062 -0.023905 0.005976 -0.009986 3 H 0.370088 -0.046062 0.572282 -0.035609 -0.014340 0.006691 4 C 0.702867 -0.023905 -0.035609 4.767404 0.389939 0.368083 5 C -0.046971 0.005976 -0.014340 0.389939 5.058127 -0.053213 6 H -0.049332 -0.009986 0.006691 0.368083 -0.053213 0.611268 7 C -0.006810 -0.000025 0.005118 -0.041290 0.361011 0.004391 8 H 0.002876 -0.000158 0.000125 -0.034824 0.363125 -0.003344 9 H -0.002012 -0.000179 0.000259 -0.034376 0.359577 0.000693 10 H 0.000220 -0.000002 -0.000135 0.004451 -0.030697 -0.000147 11 H 0.002963 -0.000055 0.003253 -0.007335 -0.042094 0.000026 12 C -0.002153 0.000045 -0.000153 -0.003419 -0.046460 -0.000006 13 C 0.000195 0.000000 0.000001 0.000289 -0.002219 -0.000005 14 H 0.003751 -0.000032 0.000721 0.005432 -0.002892 -0.000060 15 H 0.000002 0.000000 -0.000001 0.000003 -0.000145 0.000000 16 H -0.000003 0.000000 0.000000 0.000003 0.000262 0.000000 7 8 9 10 11 12 1 C -0.006810 0.002876 -0.002012 0.000220 0.002963 -0.002153 2 H -0.000025 -0.000158 -0.000179 -0.000002 -0.000055 0.000045 3 H 0.005118 0.000125 0.000259 -0.000135 0.003253 -0.000153 4 C -0.041290 -0.034824 -0.034376 0.004451 -0.007335 -0.003419 5 C 0.361011 0.363125 0.359577 -0.030697 -0.042094 -0.046460 6 H 0.004391 -0.003344 0.000693 -0.000147 0.000026 -0.000006 7 C 5.029934 -0.039428 -0.030615 0.367101 0.367606 0.402537 8 H -0.039428 0.594085 -0.036999 -0.001798 0.006250 -0.002486 9 H -0.030615 -0.036999 0.593827 -0.004171 -0.002185 0.005138 10 H 0.367101 -0.001798 -0.004171 0.595193 -0.035260 -0.039693 11 H 0.367606 0.006250 -0.002185 -0.035260 0.596001 -0.037463 12 C 0.402537 -0.002486 0.005138 -0.039693 -0.037463 4.761000 13 C -0.034676 0.001660 0.000013 -0.006642 0.000074 0.693344 14 H -0.059371 -0.000431 0.000068 0.005464 -0.002166 0.369993 15 H 0.005553 -0.000067 0.000004 0.000061 -0.000227 -0.026310 16 H -0.013798 0.000094 -0.000022 0.007478 0.000207 -0.034645 13 14 15 16 1 C 0.000195 0.003751 0.000002 -0.000003 2 H 0.000000 -0.000032 0.000000 0.000000 3 H 0.000001 0.000721 -0.000001 0.000000 4 C 0.000289 0.005432 0.000003 0.000003 5 C -0.002219 -0.002892 -0.000145 0.000262 6 H -0.000005 -0.000060 0.000000 0.000000 7 C -0.034676 -0.059371 0.005553 -0.013798 8 H 0.001660 -0.000431 -0.000067 0.000094 9 H 0.000013 0.000068 0.000004 -0.000022 10 H -0.006642 0.005464 0.000061 0.007478 11 H 0.000074 -0.002166 -0.000227 0.000207 12 C 0.693344 0.369993 -0.026310 -0.034645 13 C 5.000666 -0.046001 0.367630 0.368995 14 H -0.046001 0.593146 -0.008602 0.006430 15 H 0.367630 -0.008602 0.571841 -0.046146 16 H 0.368995 0.006430 -0.046146 0.579130 Mulliken charges: 1 1 C -0.337961 2 H 0.137545 3 H 0.137761 4 C -0.057714 5 C -0.298985 6 H 0.124942 7 C -0.317239 8 H 0.151319 9 H 0.150979 10 H 0.138576 11 H 0.150403 12 C -0.039270 13 C -0.343324 14 H 0.134549 15 H 0.136404 16 H 0.132014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062655 4 C 0.067228 5 C 0.003313 7 C -0.028260 12 C 0.095279 13 C -0.074906 Electronic spatial extent (au): = 748.4574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2542 Y= 0.3904 Z= -0.0186 Tot= 0.4662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0236 YY= -36.8043 ZZ= -38.6619 XY= 0.5980 XZ= 0.5697 YZ= 0.0200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1937 YY= 1.0257 ZZ= -0.8320 XY= 0.5980 XZ= 0.5697 YZ= 0.0200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6650 YYY= 0.6428 ZZZ= 0.5517 XYY= -0.8126 XXY= -0.7625 XXZ= -5.3514 XZZ= -1.9124 YZZ= 0.6118 YYZ= 0.2007 XYZ= 3.3130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.0233 YYYY= -196.1365 ZZZZ= -100.7339 XXXY= 10.5966 XXXZ= 5.6391 YYYX= 0.7627 YYYZ= 1.8930 ZZZX= 2.2089 ZZZY= -1.8454 XXYY= -145.8352 XXZZ= -142.7227 YYZZ= -49.2514 XXYZ= 5.3188 YYXZ= -3.1955 ZZXY= -1.3947 N-N= 2.192096490509D+02 E-N=-9.806345569153D+02 KE= 2.324945425316D+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 -0.003098484 -0.009753442 0.004757871 2 1 -0.007854733 -0.005632027 -0.001861844 3 1 0.006286095 -0.003480950 0.007450452 4 6 0.011098443 0.017404704 -0.003468843 5 6 -0.000821758 -0.012493375 0.006733097 6 1 -0.006720514 0.002606952 -0.007262589 7 6 -0.001655135 -0.003456427 -0.013715434 8 1 0.002483767 0.003627666 -0.007281284 9 1 -0.002783099 0.007517128 0.002237635 10 1 0.004813690 0.005861521 0.002675167 11 1 -0.003304741 -0.002610740 0.007797017 12 6 -0.015257957 0.008367275 0.009907206 13 6 0.011284698 -0.000295459 -0.002779290 14 1 -0.004975677 -0.008573032 -0.003299940 15 1 0.005253149 -0.007064193 -0.004869940 16 1 0.005252256 0.007974399 0.002980719 ------------------------------------------------------------------- Cartesian Forces: Max 0.017404704 RMS 0.007086508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022263817 RMS 0.005315805 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00560 0.00624 0.01663 0.01698 Eigenvalues --- 0.03191 0.03191 0.03195 0.03195 0.03695 Eigenvalues --- 0.04105 0.05281 0.05404 0.09217 0.09835 Eigenvalues --- 0.12757 0.13154 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.22000 Eigenvalues --- 0.22001 0.22008 0.28022 0.30795 0.31280 Eigenvalues --- 0.35034 0.35316 0.35349 0.35457 0.36382 Eigenvalues --- 0.36627 0.36645 0.36794 0.36805 0.36886 Eigenvalues --- 0.62773 0.62844 RFO step: Lambda=-4.30296056D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02953710 RMS(Int)= 0.00024341 Iteration 2 RMS(Cart)= 0.00037716 RMS(Int)= 0.00002460 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02842 0.00984 0.00000 0.02642 0.02642 2.05484 R2 2.02718 0.01036 0.00000 0.02776 0.02776 2.05493 R3 2.48811 0.02202 0.00000 0.03483 0.03483 2.52294 R4 2.86406 -0.00045 0.00000 -0.00145 -0.00145 2.86261 R5 2.03488 0.01022 0.00000 0.02777 0.02777 2.06265 R6 2.92091 0.00023 0.00000 0.00081 0.00081 2.92172 R7 2.05165 0.00837 0.00000 0.02342 0.02342 2.07507 R8 2.05619 0.00820 0.00000 0.02312 0.02312 2.07931 R9 2.04939 0.00800 0.00000 0.02229 0.02229 2.07168 R10 2.05111 0.00883 0.00000 0.02469 0.02469 2.07580 R11 2.85482 -0.00036 0.00000 -0.00113 -0.00113 2.85369 R12 2.48758 0.02226 0.00000 0.03519 0.03519 2.52277 R13 2.03085 0.01044 0.00000 0.02816 0.02816 2.05900 R14 2.02857 0.01006 0.00000 0.02701 0.02701 2.05559 R15 2.03113 0.01001 0.00000 0.02700 0.02700 2.05813 A1 2.02347 -0.00007 0.00000 -0.00044 -0.00044 2.02303 A2 2.11419 0.00035 0.00000 0.00212 0.00212 2.11631 A3 2.14553 -0.00028 0.00000 -0.00168 -0.00168 2.14384 A4 2.22039 0.00096 0.00000 0.00431 0.00431 2.22470 A5 2.07009 -0.00080 0.00000 -0.00404 -0.00404 2.06605 A6 1.99237 -0.00017 0.00000 -0.00022 -0.00022 1.99215 A7 2.02195 0.00256 0.00000 0.01511 0.01505 2.03700 A8 1.89866 -0.00083 0.00000 -0.00042 -0.00052 1.89814 A9 1.88188 -0.00070 0.00000 -0.00251 -0.00253 1.87936 A10 1.89333 -0.00010 0.00000 0.00377 0.00370 1.89703 A11 1.90191 -0.00058 0.00000 -0.00246 -0.00247 1.89945 A12 1.85959 -0.00058 0.00000 -0.01623 -0.01624 1.84335 A13 1.89665 -0.00060 0.00000 0.00057 0.00051 1.89716 A14 1.91085 -0.00152 0.00000 -0.00785 -0.00787 1.90298 A15 1.95431 0.00407 0.00000 0.02106 0.02102 1.97533 A16 1.86902 0.00014 0.00000 -0.00933 -0.00937 1.85966 A17 1.90608 -0.00134 0.00000 -0.00361 -0.00370 1.90238 A18 1.92474 -0.00091 0.00000 -0.00214 -0.00213 1.92261 A19 2.16961 0.00133 0.00000 0.00592 0.00592 2.17553 A20 2.02291 -0.00036 0.00000 -0.00108 -0.00108 2.02182 A21 2.09051 -0.00097 0.00000 -0.00485 -0.00485 2.08566 A22 2.12523 0.00041 0.00000 0.00250 0.00250 2.12773 A23 2.12883 -0.00031 0.00000 -0.00191 -0.00191 2.12692 A24 2.02913 -0.00010 0.00000 -0.00059 -0.00059 2.02854 D1 3.11429 -0.00004 0.00000 -0.00081 -0.00081 3.11348 D2 0.00235 -0.00010 0.00000 -0.00322 -0.00322 -0.00087 D3 -0.02460 -0.00014 0.00000 -0.00354 -0.00354 -0.02814 D4 -3.13653 -0.00020 0.00000 -0.00595 -0.00595 3.14070 D5 0.24723 -0.00038 0.00000 -0.02156 -0.02157 0.22567 D6 2.38470 0.00065 0.00000 -0.00617 -0.00617 2.37853 D7 -1.88835 -0.00084 0.00000 -0.02678 -0.02678 -1.91512 D8 -2.92289 -0.00034 0.00000 -0.01930 -0.01930 -2.94220 D9 -0.78543 0.00069 0.00000 -0.00391 -0.00390 -0.78933 D10 1.22471 -0.00079 0.00000 -0.02452 -0.02451 1.20020 D11 -2.93531 0.00057 0.00000 0.00965 0.00969 -2.92562 D12 -0.89939 -0.00045 0.00000 -0.00556 -0.00553 -0.90492 D13 1.24089 0.00007 0.00000 0.00046 0.00045 1.24135 D14 1.20760 -0.00007 0.00000 -0.00346 -0.00347 1.20413 D15 -3.03967 -0.00108 0.00000 -0.01867 -0.01868 -3.05835 D16 -0.89938 -0.00056 0.00000 -0.01265 -0.01270 -0.91208 D17 -0.81037 0.00099 0.00000 0.01506 0.01508 -0.79529 D18 1.22555 -0.00003 0.00000 -0.00015 -0.00014 1.22541 D19 -2.91735 0.00050 0.00000 0.00587 0.00584 -2.91151 D20 2.11449 0.00022 0.00000 0.00156 0.00155 2.11604 D21 -1.00808 0.00024 0.00000 0.00241 0.00240 -1.00569 D22 0.01299 -0.00072 0.00000 -0.01022 -0.01022 0.00277 D23 -3.10958 -0.00070 0.00000 -0.00937 -0.00937 -3.11895 D24 -2.03632 0.00044 0.00000 0.00453 0.00453 -2.03179 D25 1.12429 0.00046 0.00000 0.00538 0.00539 1.12968 D26 -3.12905 0.00005 0.00000 0.00152 0.00152 -3.12753 D27 0.01367 0.00005 0.00000 0.00169 0.00169 0.01537 D28 -0.00717 0.00003 0.00000 0.00068 0.00068 -0.00648 D29 3.13555 0.00004 0.00000 0.00086 0.00086 3.13641 Item Value Threshold Converged? Maximum Force 0.022264 0.000450 NO RMS Force 0.005316 0.000300 NO Maximum Displacement 0.086957 0.001800 NO RMS Displacement 0.029720 0.001200 NO Predicted change in Energy=-2.181513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062227 -1.007052 0.229464 2 1 0 -2.941954 -1.606704 0.008366 3 1 0 -1.406489 -1.393713 1.005989 4 6 0 -1.818350 0.131893 -0.423053 5 6 0 -0.663354 1.088092 -0.207710 6 1 0 -2.525568 0.451738 -1.190473 7 6 0 0.510649 0.575982 0.658263 8 1 0 -0.271202 1.394196 -1.186636 9 1 0 -1.068265 2.003779 0.248661 10 1 0 1.155920 1.424856 0.912977 11 1 0 0.113985 0.188829 1.606631 12 6 0 1.339355 -0.482355 -0.029915 13 6 0 2.647646 -0.381193 -0.275558 14 1 0 0.800002 -1.372205 -0.353096 15 1 0 3.199113 -1.167097 -0.786911 16 1 0 3.223357 0.492767 0.025970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087376 0.000000 3 H 1.087424 1.843440 0.000000 4 C 1.335085 2.114551 2.130555 0.000000 5 C 2.556873 3.535623 2.860886 1.514829 0.000000 6 H 2.087816 2.418218 3.079362 1.091508 2.199684 7 C 3.051157 4.136055 2.770564 2.605897 1.546108 8 H 3.313474 4.191223 3.724100 2.137788 1.098081 9 H 3.170716 4.074806 3.497269 2.125509 1.100323 10 H 4.091191 5.176993 3.810370 3.507566 2.163124 11 H 2.839475 3.888078 2.275312 2.802994 2.169046 12 C 3.451572 4.426651 3.073000 3.240827 2.551227 13 C 4.778039 5.729408 4.370763 4.497792 3.622999 14 H 2.943649 3.766681 2.591559 3.020426 2.866289 15 H 5.361002 6.207933 4.947466 5.195643 4.509989 16 H 5.498025 6.512999 5.094577 5.074512 3.938977 6 7 8 9 10 6 H 0.000000 7 C 3.556948 0.000000 8 H 2.443442 2.164352 0.000000 9 H 2.569761 2.167798 1.751280 0.000000 10 H 4.350266 1.096285 2.538896 2.392377 0.000000 11 H 3.854886 1.098468 3.066533 2.556529 1.759133 12 C 4.142108 1.510106 2.730081 3.472046 2.135450 13 C 5.319115 2.520905 3.535780 4.446448 2.626723 14 H 3.884249 2.214047 3.081435 3.905100 3.090820 15 H 5.962840 3.514924 4.331638 5.416400 3.712476 16 H 5.876356 2.786666 3.807221 4.555302 2.435132 11 12 13 14 15 11 H 0.000000 12 C 2.151814 0.000000 13 C 3.207335 1.334990 0.000000 14 H 2.597687 1.089578 2.098072 0.000000 15 H 4.133473 2.121465 1.087770 2.446630 0.000000 16 H 3.501295 2.122134 1.089114 3.081309 1.848381 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 -2.061778 -1.008706 0.223397 2 1 0 -2.941626 -1.606693 -0.001691 3 1 0 -1.405078 -1.401672 0.995935 4 6 0 -1.818882 0.135686 -0.419890 5 6 0 -0.663848 1.090317 -0.197898 6 1 0 -2.527036 0.461751 -1.183821 7 6 0 0.511244 0.571278 0.662455 8 1 0 -0.272868 1.404648 -1.174685 9 1 0 -1.068438 2.002083 0.266538 10 1 0 1.156621 1.418145 0.923498 11 1 0 0.115735 0.176154 1.608014 12 6 0 1.339397 -0.481109 -0.035446 13 6 0 2.647388 -0.377613 -0.281716 14 1 0 0.799869 -1.368358 -0.365415 15 1 0 3.198444 -1.159109 -0.800217 16 1 0 3.223253 0.493935 0.026427 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3247858 1.9181344 1.6993522 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3438968894 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.75D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_gauche_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003966 -0.000229 -0.000233 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609019564 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0104 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 -0.000072452 0.000384231 -0.000827449 2 1 0.000296340 0.000432427 -0.000079612 3 1 0.000072826 0.000406687 -0.000216819 4 6 0.001623550 0.000704446 0.000816492 5 6 -0.000360635 -0.003403110 0.001655340 6 1 -0.000310293 -0.000313251 0.000372270 7 6 0.000148225 -0.000572589 -0.003252831 8 1 -0.000023149 0.000563132 -0.000500367 9 1 0.000079733 0.000735673 -0.000180866 10 1 -0.000020071 0.000288785 0.000436425 11 1 -0.000198718 -0.000131755 0.000665502 12 6 0.000106425 0.001700414 0.001172750 13 6 -0.001008768 -0.000601352 -0.000104035 14 1 0.000592841 -0.000292741 -0.000327114 15 1 -0.000463908 0.000152693 0.000352278 16 1 -0.000461945 -0.000053689 0.000018036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403110 RMS 0.000907884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002250083 RMS 0.000596822 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-03 DEPred=-2.18D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D-01 3.5253D-01 Trust test= 9.62D-01 RLast= 1.18D-01 DXMaxT set to 3.53D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00557 0.00624 0.01660 0.01695 Eigenvalues --- 0.03191 0.03192 0.03195 0.03196 0.03576 Eigenvalues --- 0.03965 0.05206 0.05352 0.09415 0.09998 Eigenvalues --- 0.12898 0.13249 0.15921 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21746 0.21995 Eigenvalues --- 0.22000 0.22046 0.27891 0.30318 0.31151 Eigenvalues --- 0.34775 0.35151 0.35332 0.35451 0.36416 Eigenvalues --- 0.36626 0.36664 0.36800 0.36863 0.37896 Eigenvalues --- 0.62797 0.66770 RFO step: Lambda=-1.21563032D-04 EMin= 2.29971563D-03 Quartic linear search produced a step of -0.01115. Iteration 1 RMS(Cart)= 0.02541790 RMS(Int)= 0.00025413 Iteration 2 RMS(Cart)= 0.00035341 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05484 -0.00046 -0.00029 -0.00031 -0.00061 2.05423 R2 2.05493 -0.00025 -0.00031 0.00032 0.00001 2.05494 R3 2.52294 -0.00163 -0.00039 -0.00133 -0.00172 2.52123 R4 2.86261 -0.00225 0.00002 -0.00727 -0.00726 2.85536 R5 2.06265 -0.00016 -0.00031 0.00056 0.00025 2.06290 R6 2.92172 -0.00176 -0.00001 -0.00617 -0.00618 2.91554 R7 2.07507 0.00060 -0.00026 0.00249 0.00223 2.07730 R8 2.07931 0.00051 -0.00026 0.00224 0.00198 2.08129 R9 2.07168 0.00032 -0.00025 0.00166 0.00142 2.07309 R10 2.07580 0.00069 -0.00028 0.00280 0.00252 2.07832 R11 2.85369 -0.00182 0.00001 -0.00581 -0.00579 2.84789 R12 2.52277 -0.00198 -0.00039 -0.00187 -0.00226 2.52051 R13 2.05900 0.00004 -0.00031 0.00110 0.00079 2.05979 R14 2.05559 -0.00051 -0.00030 -0.00042 -0.00073 2.05486 R15 2.05813 -0.00028 -0.00030 0.00020 -0.00010 2.05802 A1 2.02303 0.00044 0.00000 0.00269 0.00269 2.02572 A2 2.11631 -0.00007 -0.00002 -0.00035 -0.00037 2.11594 A3 2.14384 -0.00037 0.00002 -0.00234 -0.00232 2.14152 A4 2.22470 -0.00024 -0.00005 -0.00091 -0.00096 2.22374 A5 2.06605 -0.00039 0.00005 -0.00276 -0.00272 2.06333 A6 1.99215 0.00063 0.00000 0.00370 0.00370 1.99585 A7 2.03700 -0.00015 -0.00017 0.00083 0.00066 2.03767 A8 1.89814 -0.00010 0.00001 0.00022 0.00022 1.89835 A9 1.87936 0.00028 0.00003 0.00178 0.00181 1.88117 A10 1.89703 0.00040 -0.00004 0.00361 0.00357 1.90060 A11 1.89945 -0.00013 0.00003 -0.00149 -0.00146 1.89799 A12 1.84335 -0.00032 0.00018 -0.00574 -0.00556 1.83779 A13 1.89716 -0.00022 -0.00001 0.00043 0.00041 1.89756 A14 1.90298 -0.00025 0.00009 -0.00278 -0.00269 1.90029 A15 1.97533 0.00076 -0.00023 0.00504 0.00480 1.98013 A16 1.85966 -0.00005 0.00010 -0.00370 -0.00360 1.85606 A17 1.90238 0.00002 0.00004 0.00302 0.00305 1.90543 A18 1.92261 -0.00030 0.00002 -0.00249 -0.00246 1.92015 A19 2.17553 -0.00003 -0.00007 0.00007 0.00000 2.17553 A20 2.02182 0.00078 0.00001 0.00474 0.00475 2.02657 A21 2.08566 -0.00074 0.00005 -0.00475 -0.00470 2.08096 A22 2.12773 -0.00013 -0.00003 -0.00071 -0.00073 2.12699 A23 2.12692 -0.00031 0.00002 -0.00200 -0.00198 2.12494 A24 2.02854 0.00044 0.00001 0.00270 0.00271 2.03125 D1 3.11348 0.00000 0.00001 0.00011 0.00012 3.11359 D2 -0.00087 -0.00002 0.00004 -0.00098 -0.00094 -0.00181 D3 -0.02814 0.00003 0.00004 0.00097 0.00101 -0.02713 D4 3.14070 0.00001 0.00007 -0.00012 -0.00005 3.14065 D5 0.22567 -0.00032 0.00024 -0.03347 -0.03323 0.19244 D6 2.37853 0.00003 0.00007 -0.02783 -0.02776 2.35077 D7 -1.91512 -0.00026 0.00030 -0.03352 -0.03322 -1.94834 D8 -2.94220 -0.00030 0.00022 -0.03250 -0.03229 -2.97448 D9 -0.78933 0.00004 0.00004 -0.02686 -0.02682 -0.81615 D10 1.20020 -0.00025 0.00027 -0.03255 -0.03228 1.16792 D11 -2.92562 0.00017 -0.00011 -0.00783 -0.00794 -2.93356 D12 -0.90492 -0.00015 0.00006 -0.01350 -0.01344 -0.91836 D13 1.24135 -0.00019 -0.00001 -0.01528 -0.01528 1.22606 D14 1.20413 0.00009 0.00004 -0.01172 -0.01168 1.19245 D15 -3.05835 -0.00023 0.00021 -0.01739 -0.01718 -3.07553 D16 -0.91208 -0.00028 0.00014 -0.01916 -0.01903 -0.93111 D17 -0.79529 0.00033 -0.00017 -0.00607 -0.00624 -0.80153 D18 1.22541 0.00001 0.00000 -0.01174 -0.01174 1.21368 D19 -2.91151 -0.00004 -0.00007 -0.01351 -0.01358 -2.92509 D20 2.11604 0.00011 -0.00002 0.00540 0.00539 2.12142 D21 -1.00569 0.00007 -0.00003 0.00248 0.00245 -1.00323 D22 0.00277 -0.00012 0.00011 -0.00062 -0.00051 0.00227 D23 -3.11895 -0.00017 0.00010 -0.00354 -0.00344 -3.12239 D24 -2.03179 0.00010 -0.00005 0.00351 0.00346 -2.02832 D25 1.12968 0.00006 -0.00006 0.00059 0.00053 1.13021 D26 -3.12753 -0.00016 -0.00002 -0.00551 -0.00552 -3.13305 D27 0.01537 -0.00009 -0.00002 -0.00322 -0.00324 0.01213 D28 -0.00648 -0.00010 -0.00001 -0.00239 -0.00240 -0.00888 D29 3.13641 -0.00002 -0.00001 -0.00010 -0.00011 3.13630 Item Value Threshold Converged? Maximum Force 0.002250 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.089960 0.001800 NO RMS Displacement 0.025404 0.001200 NO Predicted change in Energy=-6.214808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.037206 -1.017037 0.212134 2 1 0 -2.917701 -1.617442 -0.002176 3 1 0 -1.358884 -1.414807 0.963238 4 6 0 -1.817509 0.138262 -0.417979 5 6 0 -0.666643 1.094407 -0.207311 6 1 0 -2.546755 0.468190 -1.160288 7 6 0 0.508919 0.587152 0.653561 8 1 0 -0.281058 1.405405 -1.188625 9 1 0 -1.070508 2.011305 0.250087 10 1 0 1.158036 1.436824 0.898898 11 1 0 0.114412 0.212911 1.609527 12 6 0 1.328144 -0.483039 -0.020777 13 6 0 2.635630 -0.393747 -0.268801 14 1 0 0.787235 -1.376837 -0.331631 15 1 0 3.181433 -1.191939 -0.766191 16 1 0 3.215073 0.482202 0.019309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087053 0.000000 3 H 1.087428 1.844721 0.000000 4 C 1.334175 2.113246 2.128408 0.000000 5 C 2.551974 3.530363 2.854038 1.510989 0.000000 6 H 2.085444 2.414266 3.076699 1.091639 2.198894 7 C 3.041552 4.126979 2.755436 2.600379 1.542839 8 H 3.303696 4.182960 3.707536 2.135470 1.099261 9 H 3.179120 4.079652 3.511408 2.124292 1.101373 10 H 4.086888 5.172243 3.804053 3.503469 2.161111 11 H 2.845161 3.891206 2.288614 2.801548 2.165174 12 C 3.415404 4.394817 3.009418 3.230932 2.549962 13 C 4.738690 5.692802 4.303094 4.487285 3.622621 14 H 2.898725 3.727329 2.506782 3.014577 2.869889 15 H 5.312430 6.161510 4.863648 5.184603 4.510811 16 H 5.465467 6.482274 5.040905 5.063239 3.936225 6 7 8 9 10 6 H 0.000000 7 C 3.555467 0.000000 8 H 2.452052 2.165006 0.000000 9 H 2.559233 2.164623 1.749354 0.000000 10 H 4.347870 1.097034 2.535691 2.391107 0.000000 11 H 3.849526 1.099802 3.067262 2.546828 1.758439 12 C 4.149478 1.507040 2.742193 3.471117 2.135559 13 C 5.328677 2.517104 3.548252 4.448481 2.626366 14 H 3.899524 2.214795 3.101058 3.907572 3.093281 15 H 5.976912 3.510440 4.348965 5.419649 3.711745 16 H 5.881352 2.781466 3.812393 4.556053 2.432361 11 12 13 14 15 11 H 0.000000 12 C 2.148344 0.000000 13 C 3.201982 1.333794 0.000000 14 H 2.597708 1.089995 2.094510 0.000000 15 H 4.126046 2.119637 1.087386 2.440330 0.000000 16 H 3.495054 2.119857 1.089059 3.077918 1.849565 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 -2.031325 -1.025986 0.220178 2 1 0 -2.910279 -1.629710 0.008893 3 1 0 -1.347307 -1.422744 0.966638 4 6 0 -1.820048 0.131942 -0.407984 5 6 0 -0.672316 1.092607 -0.200808 6 1 0 -2.554643 0.460610 -1.145563 7 6 0 0.509992 0.588275 0.652510 8 1 0 -0.293282 1.407913 -1.183299 9 1 0 -1.077805 2.006492 0.261161 10 1 0 1.156638 1.440156 0.896707 11 1 0 0.122181 0.209755 1.609531 12 6 0 1.330364 -0.476487 -0.028989 13 6 0 2.636118 -0.380753 -0.283643 14 1 0 0.791772 -1.371841 -0.339388 15 1 0 3.182809 -1.175199 -0.786031 16 1 0 3.213202 0.496984 0.003763 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2737126 1.9414557 1.7091649 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7346476066 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.69D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_gauche_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002592 -0.001325 -0.002050 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609082806 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0103 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 -0.000162384 -0.000317416 -0.000095331 2 1 0.000223440 0.000183180 -0.000014937 3 1 -0.000272495 0.000217400 -0.000165115 4 6 0.000211293 0.000403795 0.000174436 5 6 -0.000240484 -0.000747546 0.000537620 6 1 -0.000010676 -0.000048092 0.000278581 7 6 -0.000108728 -0.000125010 -0.000781139 8 1 0.000061234 0.000110542 -0.000075599 9 1 0.000058415 0.000139230 -0.000265852 10 1 -0.000047050 -0.000147045 0.000042135 11 1 -0.000060863 0.000047700 0.000124033 12 6 0.000081042 0.000227386 0.000308548 13 6 0.000169753 -0.000184141 -0.000045275 14 1 0.000453037 0.000211508 -0.000099684 15 1 -0.000186811 0.000162839 0.000154757 16 1 -0.000168723 -0.000134329 -0.000077178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781139 RMS 0.000250346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899039 RMS 0.000233410 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.32D-05 DEPred=-6.21D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 5.9288D-01 2.6618D-01 Trust test= 1.02D+00 RLast= 8.87D-02 DXMaxT set to 3.53D-01 ITU= 1 1 0 Eigenvalues --- 0.00259 0.00544 0.00631 0.01661 0.01691 Eigenvalues --- 0.03139 0.03191 0.03195 0.03210 0.03521 Eigenvalues --- 0.04154 0.04678 0.05320 0.09465 0.09989 Eigenvalues --- 0.12893 0.13460 0.14296 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20332 0.21991 Eigenvalues --- 0.22004 0.22604 0.28444 0.30791 0.31765 Eigenvalues --- 0.34798 0.35136 0.35334 0.35509 0.36416 Eigenvalues --- 0.36656 0.36763 0.36800 0.36898 0.38075 Eigenvalues --- 0.62796 0.66062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.17188192D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06194 -0.06194 Iteration 1 RMS(Cart)= 0.03229996 RMS(Int)= 0.00027529 Iteration 2 RMS(Cart)= 0.00039350 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05423 -0.00028 -0.00004 -0.00069 -0.00072 2.05351 R2 2.05494 -0.00036 0.00000 -0.00051 -0.00051 2.05443 R3 2.52123 -0.00015 -0.00011 -0.00065 -0.00075 2.52047 R4 2.85536 -0.00029 -0.00045 -0.00540 -0.00585 2.84950 R5 2.06290 -0.00020 0.00002 0.00008 0.00010 2.06299 R6 2.91554 -0.00014 -0.00038 -0.00424 -0.00463 2.91092 R7 2.07730 0.00012 0.00014 0.00214 0.00228 2.07958 R8 2.08129 -0.00002 0.00012 0.00157 0.00169 2.08299 R9 2.07309 -0.00013 0.00009 0.00087 0.00096 2.07406 R10 2.07832 0.00011 0.00016 0.00231 0.00246 2.08079 R11 2.84789 -0.00012 -0.00036 -0.00390 -0.00425 2.84364 R12 2.52051 -0.00020 -0.00014 -0.00104 -0.00118 2.51933 R13 2.05979 -0.00037 0.00005 -0.00008 -0.00003 2.05976 R14 2.05486 -0.00028 -0.00004 -0.00075 -0.00080 2.05407 R15 2.05802 -0.00022 -0.00001 -0.00019 -0.00020 2.05782 A1 2.02572 0.00006 0.00017 0.00202 0.00218 2.02790 A2 2.11594 -0.00006 -0.00002 -0.00057 -0.00059 2.11535 A3 2.14152 0.00000 -0.00014 -0.00145 -0.00160 2.13993 A4 2.22374 0.00046 -0.00006 0.00173 0.00167 2.22541 A5 2.06333 -0.00033 -0.00017 -0.00353 -0.00370 2.05963 A6 1.99585 -0.00013 0.00023 0.00174 0.00197 1.99782 A7 2.03767 0.00073 0.00004 0.00496 0.00499 2.04266 A8 1.89835 -0.00010 0.00001 0.00119 0.00119 1.89954 A9 1.88117 -0.00032 0.00011 -0.00104 -0.00093 1.88024 A10 1.90060 -0.00025 0.00022 0.00167 0.00188 1.90248 A11 1.89799 -0.00010 -0.00009 -0.00154 -0.00163 1.89636 A12 1.83779 -0.00002 -0.00034 -0.00651 -0.00685 1.83094 A13 1.89756 -0.00017 0.00003 -0.00133 -0.00131 1.89626 A14 1.90029 -0.00033 -0.00017 -0.00217 -0.00234 1.89795 A15 1.98013 0.00090 0.00030 0.00819 0.00848 1.98861 A16 1.85606 0.00008 -0.00022 -0.00395 -0.00418 1.85189 A17 1.90543 -0.00045 0.00019 -0.00209 -0.00191 1.90352 A18 1.92015 -0.00007 -0.00015 0.00055 0.00039 1.92054 A19 2.17553 0.00001 0.00000 0.00015 0.00015 2.17568 A20 2.02657 0.00034 0.00029 0.00512 0.00542 2.03199 A21 2.08096 -0.00035 -0.00029 -0.00525 -0.00554 2.07542 A22 2.12699 -0.00005 -0.00005 -0.00072 -0.00076 2.12623 A23 2.12494 -0.00003 -0.00012 -0.00141 -0.00154 2.12340 A24 2.03125 0.00008 0.00017 0.00213 0.00230 2.03355 D1 3.11359 0.00000 0.00001 -0.00078 -0.00077 3.11283 D2 -0.00181 0.00005 -0.00006 0.00187 0.00181 0.00000 D3 -0.02713 0.00009 0.00006 0.00260 0.00266 -0.02447 D4 3.14065 0.00014 0.00000 0.00525 0.00524 -3.13729 D5 0.19244 0.00000 -0.00206 -0.02425 -0.02631 0.16613 D6 2.35077 0.00013 -0.00172 -0.01732 -0.01903 2.33173 D7 -1.94834 -0.00012 -0.00206 -0.02486 -0.02692 -1.97526 D8 -2.97448 -0.00005 -0.00200 -0.02688 -0.02888 -3.00336 D9 -0.81615 0.00007 -0.00166 -0.01995 -0.02161 -0.83776 D10 1.16792 -0.00017 -0.00200 -0.02749 -0.02949 1.13843 D11 -2.93356 0.00020 -0.00049 0.04816 0.04767 -2.88589 D12 -0.91836 0.00002 -0.00083 0.04160 0.04077 -0.87759 D13 1.22606 0.00031 -0.00095 0.04633 0.04539 1.27145 D14 1.19245 0.00000 -0.00072 0.04146 0.04073 1.23318 D15 -3.07553 -0.00018 -0.00106 0.03490 0.03383 -3.04170 D16 -0.93111 0.00010 -0.00118 0.03964 0.03845 -0.89266 D17 -0.80153 0.00021 -0.00039 0.04908 0.04870 -0.75283 D18 1.21368 0.00003 -0.00073 0.04252 0.04180 1.25548 D19 -2.92509 0.00032 -0.00084 0.04726 0.04642 -2.87867 D20 2.12142 -0.00001 0.00033 0.00521 0.00555 2.12697 D21 -1.00323 0.00000 0.00015 0.00397 0.00412 -0.99912 D22 0.00227 -0.00007 -0.00003 0.00291 0.00288 0.00515 D23 -3.12239 -0.00006 -0.00021 0.00167 0.00146 -3.12094 D24 -2.02832 0.00014 0.00021 0.00858 0.00880 -2.01953 D25 1.13021 0.00015 0.00003 0.00733 0.00737 1.13758 D26 -3.13305 -0.00002 -0.00034 -0.00387 -0.00421 -3.13725 D27 0.01213 -0.00004 -0.00020 -0.00322 -0.00342 0.00871 D28 -0.00888 -0.00003 -0.00015 -0.00250 -0.00265 -0.01153 D29 3.13630 -0.00005 -0.00001 -0.00185 -0.00186 3.13444 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.074769 0.001800 NO RMS Displacement 0.032267 0.001200 NO Predicted change in Energy=-4.020829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061076 -1.008439 0.223542 2 1 0 -2.957267 -1.590529 0.026400 3 1 0 -1.374309 -1.419259 0.959405 4 6 0 -1.833831 0.144961 -0.406528 5 6 0 -0.664431 1.078380 -0.219529 6 1 0 -2.576329 0.489475 -1.128880 7 6 0 0.507696 0.568777 0.640257 8 1 0 -0.282139 1.371605 -1.208921 9 1 0 -1.047585 2.011723 0.224388 10 1 0 1.145895 1.421704 0.904488 11 1 0 0.107489 0.180978 1.589929 12 6 0 1.346981 -0.482982 -0.033384 13 6 0 2.656917 -0.378444 -0.258075 14 1 0 0.825199 -1.380275 -0.366049 15 1 0 3.218216 -1.166630 -0.753250 16 1 0 3.221193 0.500764 0.049178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086670 0.000000 3 H 1.087159 1.845423 0.000000 4 C 1.333777 2.112217 2.126903 0.000000 5 C 2.549851 3.527131 2.851668 1.507891 0.000000 6 H 2.082854 2.409606 3.073931 1.091690 2.197518 7 C 3.043000 4.128606 2.756100 2.599639 1.540391 8 H 3.298663 4.178105 3.699107 2.134535 1.100466 9 H 3.185678 4.081949 3.524009 2.121565 1.102270 10 H 4.080924 5.165319 3.798094 3.496799 2.158371 11 H 2.825668 3.869831 2.270252 2.784934 2.162250 12 C 3.457885 4.444860 3.044284 3.263604 2.553092 13 C 4.784172 5.750577 4.337780 4.523583 3.627005 14 H 2.969252 3.808578 2.568303 3.065684 2.878445 15 H 5.371226 6.238920 4.907983 5.231029 4.516622 16 H 5.496404 6.522836 5.062967 5.087979 3.937501 6 7 8 9 10 6 H 0.000000 7 C 3.556310 0.000000 8 H 2.459242 2.165139 0.000000 9 H 2.546690 2.161929 1.746435 0.000000 10 H 4.342647 1.097543 2.551134 2.371078 0.000000 11 H 3.832750 1.101104 3.066425 2.559399 1.757133 12 C 4.187857 1.504789 2.734120 3.467557 2.132573 13 C 5.375727 2.514633 3.550327 4.434975 2.622074 14 H 3.955789 2.216362 3.083743 3.919386 3.093250 15 H 6.038256 3.507195 4.347730 5.408767 3.707031 16 H 5.916013 2.777961 3.822893 4.531684 2.426221 11 12 13 14 15 11 H 0.000000 12 C 2.147633 0.000000 13 C 3.198070 1.333171 0.000000 14 H 2.603548 1.089980 2.090578 0.000000 15 H 4.121062 2.118278 1.086965 2.433537 0.000000 16 H 3.488743 2.118311 1.088953 3.074330 1.850433 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 -2.056935 -1.018638 0.209750 2 1 0 -2.951824 -1.599571 0.003493 3 1 0 -1.366554 -1.442081 0.934998 4 6 0 -1.835414 0.148116 -0.397353 5 6 0 -0.668498 1.081420 -0.194901 6 1 0 -2.581268 0.504806 -1.110277 7 6 0 0.507945 0.558306 0.650759 8 1 0 -0.290232 1.396023 -1.179261 9 1 0 -1.053325 2.004239 0.269115 10 1 0 1.144167 1.407791 0.930394 11 1 0 0.111950 0.149900 1.593533 12 6 0 1.348574 -0.476702 -0.046730 13 6 0 2.657459 -0.363242 -0.273208 14 1 0 0.828700 -1.368761 -0.396041 15 1 0 3.219796 -1.139297 -0.786052 16 1 0 3.219806 0.511395 0.050200 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4423856 1.9112108 1.6905330 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5310838707 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_gauche_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.008019 0.000670 0.000496 Ang= -0.92 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609085133 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0103 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 0.000216735 -0.000383224 0.000262022 2 1 0.000123108 -0.000050977 0.000016480 3 1 -0.000137477 -0.000137938 -0.000138137 4 6 -0.000946116 -0.000374485 -0.000286199 5 6 -0.000052932 0.001761736 -0.000681282 6 1 0.000302779 0.000157159 0.000013242 7 6 0.000036515 0.000557510 0.001680178 8 1 -0.000030179 -0.000296602 0.000346898 9 1 0.000039949 -0.000445152 -0.000174995 10 1 -0.000042023 -0.000381006 -0.000194896 11 1 0.000299800 0.000179745 -0.000488576 12 6 -0.000251209 -0.000901872 -0.000499910 13 6 0.000657883 0.000229039 0.000064357 14 1 -0.000349072 0.000160150 0.000183594 15 1 0.000049271 0.000119137 -0.000029305 16 1 0.000082969 -0.000193218 -0.000073470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761736 RMS 0.000481462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854441 RMS 0.000297639 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.33D-06 DEPred=-4.02D-05 R= 5.79D-02 Trust test= 5.79D-02 RLast= 1.45D-01 DXMaxT set to 1.76D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00304 0.00496 0.00633 0.01682 0.01689 Eigenvalues --- 0.03171 0.03194 0.03207 0.03212 0.03609 Eigenvalues --- 0.04078 0.05007 0.05315 0.09549 0.10045 Eigenvalues --- 0.13004 0.13465 0.15750 0.15999 0.16000 Eigenvalues --- 0.16000 0.16014 0.16107 0.21313 0.21997 Eigenvalues --- 0.22155 0.23549 0.28554 0.30914 0.32165 Eigenvalues --- 0.34948 0.35137 0.35367 0.35573 0.36412 Eigenvalues --- 0.36656 0.36746 0.36801 0.36902 0.37432 Eigenvalues --- 0.62803 0.67652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.36244119D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49761 0.57532 -0.07293 Iteration 1 RMS(Cart)= 0.01773485 RMS(Int)= 0.00007004 Iteration 2 RMS(Cart)= 0.00011898 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05351 -0.00008 0.00032 -0.00048 -0.00016 2.05335 R2 2.05443 -0.00012 0.00026 -0.00063 -0.00038 2.05406 R3 2.52047 0.00054 0.00025 0.00034 0.00059 2.52106 R4 2.84950 0.00085 0.00241 0.00046 0.00287 2.85238 R5 2.06299 -0.00017 -0.00003 -0.00043 -0.00046 2.06253 R6 2.91092 0.00078 0.00187 0.00079 0.00267 2.91358 R7 2.07958 -0.00040 -0.00098 -0.00016 -0.00114 2.07844 R8 2.08299 -0.00046 -0.00071 -0.00049 -0.00120 2.08179 R9 2.07406 -0.00037 -0.00038 -0.00057 -0.00095 2.07310 R10 2.08079 -0.00060 -0.00105 -0.00042 -0.00147 2.07931 R11 2.84364 0.00067 0.00171 0.00057 0.00228 2.84592 R12 2.51933 0.00080 0.00043 0.00047 0.00090 2.52023 R13 2.05976 -0.00002 0.00007 -0.00050 -0.00043 2.05933 R14 2.05407 -0.00005 0.00035 -0.00045 -0.00010 2.05396 R15 2.05782 -0.00013 0.00009 -0.00043 -0.00033 2.05749 A1 2.02790 -0.00018 -0.00090 -0.00021 -0.00111 2.02679 A2 2.11535 0.00001 0.00027 -0.00019 0.00008 2.11543 A3 2.13993 0.00017 0.00063 0.00040 0.00104 2.14096 A4 2.22541 -0.00003 -0.00091 0.00122 0.00031 2.22573 A5 2.05963 0.00031 0.00166 -0.00022 0.00144 2.06107 A6 1.99782 -0.00028 -0.00072 -0.00095 -0.00167 1.99615 A7 2.04266 -0.00049 -0.00246 0.00124 -0.00121 2.04144 A8 1.89954 0.00001 -0.00058 -0.00057 -0.00115 1.89839 A9 1.88024 0.00023 0.00060 0.00013 0.00073 1.88097 A10 1.90248 0.00010 -0.00068 -0.00079 -0.00147 1.90101 A11 1.89636 0.00018 0.00071 0.00074 0.00145 1.89781 A12 1.83094 0.00002 0.00304 -0.00098 0.00206 1.83300 A13 1.89626 0.00030 0.00069 0.00040 0.00109 1.89735 A14 1.89795 0.00027 0.00098 -0.00006 0.00093 1.89887 A15 1.98861 -0.00071 -0.00391 0.00134 -0.00257 1.98604 A16 1.85189 -0.00007 0.00184 -0.00056 0.00128 1.85317 A17 1.90352 0.00021 0.00118 -0.00143 -0.00024 1.90328 A18 1.92054 0.00004 -0.00038 0.00017 -0.00020 1.92034 A19 2.17568 0.00015 -0.00007 0.00037 0.00030 2.17598 A20 2.03199 -0.00051 -0.00238 0.00003 -0.00235 2.02964 A21 2.07542 0.00036 0.00244 -0.00040 0.00204 2.07746 A22 2.12623 0.00003 0.00033 -0.00012 0.00021 2.12644 A23 2.12340 0.00016 0.00063 0.00030 0.00093 2.12433 A24 2.03355 -0.00019 -0.00096 -0.00018 -0.00114 2.03241 D1 3.11283 0.00014 0.00039 0.00274 0.00313 3.11596 D2 0.00000 -0.00001 -0.00098 0.00003 -0.00095 -0.00095 D3 -0.02447 -0.00001 -0.00126 0.00219 0.00093 -0.02354 D4 -3.13729 -0.00016 -0.00264 -0.00052 -0.00316 -3.14045 D5 0.16613 -0.00008 0.01079 -0.01291 -0.00211 0.16402 D6 2.33173 -0.00031 0.00754 -0.01352 -0.00598 2.32575 D7 -1.97526 -0.00016 0.01110 -0.01487 -0.00377 -1.97904 D8 -3.00336 0.00008 0.01215 -0.01027 0.00189 -3.00147 D9 -0.83776 -0.00015 0.00890 -0.01088 -0.00198 -0.83974 D10 1.13843 0.00000 0.01246 -0.01224 0.00022 1.13865 D11 -2.88589 -0.00033 -0.02453 0.00033 -0.02420 -2.91010 D12 -0.87759 -0.00011 -0.02146 -0.00015 -0.02161 -0.89920 D13 1.27145 -0.00034 -0.02392 0.00096 -0.02296 1.24849 D14 1.23318 -0.00006 -0.02132 0.00082 -0.02049 1.21269 D15 -3.04170 0.00016 -0.01825 0.00035 -0.01790 -3.05960 D16 -0.89266 -0.00007 -0.02071 0.00146 -0.01925 -0.91191 D17 -0.75283 -0.00023 -0.02492 0.00200 -0.02292 -0.77575 D18 1.25548 -0.00001 -0.02185 0.00153 -0.02033 1.23515 D19 -2.87867 -0.00024 -0.02431 0.00263 -0.02167 -2.90034 D20 2.12697 0.00007 -0.00239 0.00272 0.00033 2.12730 D21 -0.99912 0.00007 -0.00189 0.00291 0.00102 -0.99809 D22 0.00515 0.00001 -0.00149 0.00233 0.00085 0.00600 D23 -3.12094 0.00000 -0.00098 0.00253 0.00154 -3.11939 D24 -2.01953 -0.00005 -0.00417 0.00373 -0.00044 -2.01997 D25 1.13758 -0.00005 -0.00366 0.00392 0.00025 1.13783 D26 -3.13725 0.00006 0.00171 0.00041 0.00212 -3.13513 D27 0.00871 0.00002 0.00148 -0.00054 0.00094 0.00965 D28 -0.01153 0.00006 0.00115 0.00022 0.00138 -0.01015 D29 3.13444 0.00002 0.00093 -0.00073 0.00019 3.13463 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.044511 0.001800 NO RMS Displacement 0.017758 0.001200 NO Predicted change in Energy=-2.471225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046205 -1.016557 0.213053 2 1 0 -2.935621 -1.606484 0.009114 3 1 0 -1.357173 -1.427327 0.946529 4 6 0 -1.829068 0.143935 -0.408160 5 6 0 -0.667086 1.087507 -0.213750 6 1 0 -2.571518 0.486713 -1.131019 7 6 0 0.508516 0.581121 0.645719 8 1 0 -0.284597 1.385984 -1.200825 9 1 0 -1.058421 2.015194 0.233306 10 1 0 1.153509 1.432400 0.896324 11 1 0 0.112951 0.204533 1.600929 12 6 0 1.337153 -0.482808 -0.024689 13 6 0 2.646477 -0.388681 -0.260110 14 1 0 0.805347 -1.378506 -0.344793 15 1 0 3.198894 -1.184035 -0.753692 16 1 0 3.219461 0.488823 0.035037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086585 0.000000 3 H 1.086960 1.844544 0.000000 4 C 1.334090 2.112474 2.127612 0.000000 5 C 2.551708 3.528953 2.854270 1.509412 0.000000 6 H 2.083820 2.411213 3.074799 1.091446 2.197543 7 C 3.044072 4.129523 2.757743 2.601171 1.541802 8 H 3.297653 4.176930 3.698143 2.134571 1.099865 9 H 3.188673 4.085425 3.528298 2.122966 1.101637 10 H 4.086860 5.171359 3.805797 3.501084 2.160043 11 H 2.842396 3.886831 2.291827 2.794915 2.163600 12 C 3.433441 4.418189 3.015754 3.250356 2.553156 13 C 4.758086 5.719734 4.308594 4.509557 3.627807 14 H 2.928063 3.764581 2.519204 3.043351 2.875144 15 H 5.336076 6.196177 4.869055 5.211842 4.516330 16 H 5.479516 6.502001 5.044604 5.079667 3.940249 6 7 8 9 10 6 H 0.000000 7 C 3.557010 0.000000 8 H 2.458367 2.164845 0.000000 9 H 2.546979 2.163779 1.746837 0.000000 10 H 4.345144 1.097040 2.543292 2.381570 0.000000 11 H 3.840513 1.100326 3.066545 2.553624 1.756955 12 C 4.176320 1.505998 2.739663 3.470641 2.133075 13 C 5.362115 2.516330 3.553249 4.443911 2.623476 14 H 3.937057 2.215707 3.092438 3.914719 3.092375 15 H 6.019255 3.508882 4.351969 5.416083 3.708353 16 H 5.907210 2.780409 3.822391 4.546360 2.429055 11 12 13 14 15 11 H 0.000000 12 C 2.147962 0.000000 13 C 3.199082 1.333647 0.000000 14 H 2.602164 1.089752 2.092053 0.000000 15 H 4.122548 2.118784 1.086911 2.435997 0.000000 16 H 3.490450 2.119131 1.088777 3.075570 1.849586 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 -2.039960 -1.027430 0.213166 2 1 0 -2.927725 -1.619343 0.007788 3 1 0 -1.345175 -1.442560 0.938717 4 6 0 -1.831448 0.140424 -0.397109 5 6 0 -0.672800 1.087325 -0.199023 6 1 0 -2.579282 0.487208 -1.112468 7 6 0 0.509650 0.577542 0.648969 8 1 0 -0.296917 1.397773 -1.184941 9 1 0 -1.066019 2.008507 0.259678 10 1 0 1.152044 1.429172 0.905001 11 1 0 0.120882 0.189256 1.602284 12 6 0 1.339604 -0.475530 -0.036775 13 6 0 2.647218 -0.372887 -0.278074 14 1 0 0.810231 -1.370330 -0.363357 15 1 0 3.200661 -1.160515 -0.782770 16 1 0 3.217719 0.504169 0.023148 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3486525 1.9271706 1.6980336 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6074312590 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_gauche_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004517 -0.000699 -0.000671 Ang= 0.53 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609108721 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0103 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 0.000110651 -0.000033576 -0.000015411 2 1 -0.000000864 -0.000016725 -0.000011131 3 1 -0.000055856 0.000003292 0.000018523 4 6 -0.000173308 -0.000174499 0.000014616 5 6 0.000003515 0.000425888 -0.000156384 6 1 0.000052279 0.000116147 0.000033282 7 6 -0.000086121 0.000161604 0.000476935 8 1 0.000019446 -0.000121203 0.000034313 9 1 0.000024272 -0.000139611 -0.000039991 10 1 -0.000023587 -0.000050618 -0.000081936 11 1 0.000020607 -0.000016728 -0.000120374 12 6 0.000019877 -0.000267653 -0.000209504 13 6 0.000062444 0.000090276 0.000054880 14 1 -0.000023886 0.000062416 0.000014309 15 1 0.000019489 -0.000000513 0.000001630 16 1 0.000031043 -0.000038497 -0.000013757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476935 RMS 0.000126161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236430 RMS 0.000057934 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.36D-05 DEPred=-2.47D-05 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 2.9644D-01 1.9590D-01 Trust test= 9.55D-01 RLast= 6.53D-02 DXMaxT set to 1.96D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00294 0.00567 0.00677 0.01685 0.01724 Eigenvalues --- 0.03171 0.03193 0.03201 0.03235 0.03606 Eigenvalues --- 0.04269 0.04962 0.05316 0.09551 0.10038 Eigenvalues --- 0.12990 0.13495 0.15498 0.15985 0.16000 Eigenvalues --- 0.16000 0.16011 0.16051 0.21306 0.21962 Eigenvalues --- 0.22150 0.23143 0.28555 0.30994 0.31969 Eigenvalues --- 0.34799 0.35162 0.35332 0.35478 0.36410 Eigenvalues --- 0.36654 0.36781 0.36801 0.36916 0.37187 Eigenvalues --- 0.62794 0.67396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.72698698D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12282 -0.07873 -0.08880 0.04471 Iteration 1 RMS(Cart)= 0.00258263 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05335 0.00001 -0.00002 0.00002 -0.00001 2.05334 R2 2.05406 -0.00002 -0.00007 -0.00001 -0.00008 2.05398 R3 2.52106 0.00004 0.00012 -0.00008 0.00003 2.52110 R4 2.85238 0.00012 0.00042 -0.00010 0.00032 2.85269 R5 2.06253 -0.00002 -0.00006 -0.00004 -0.00010 2.06243 R6 2.91358 0.00009 0.00040 -0.00013 0.00027 2.91385 R7 2.07844 -0.00006 -0.00014 -0.00004 -0.00017 2.07827 R8 2.08179 -0.00014 -0.00016 -0.00031 -0.00047 2.08133 R9 2.07310 -0.00007 -0.00014 -0.00010 -0.00023 2.07287 R10 2.07931 -0.00011 -0.00018 -0.00017 -0.00035 2.07896 R11 2.84592 0.00024 0.00035 0.00042 0.00077 2.84669 R12 2.52023 0.00011 0.00016 -0.00001 0.00015 2.52038 R13 2.05933 -0.00004 -0.00009 -0.00005 -0.00014 2.05919 R14 2.05396 0.00001 -0.00002 0.00000 -0.00001 2.05395 R15 2.05749 -0.00002 -0.00005 -0.00004 -0.00008 2.05741 A1 2.02679 -0.00003 -0.00016 -0.00002 -0.00018 2.02661 A2 2.11543 0.00000 0.00000 -0.00003 -0.00003 2.11539 A3 2.14096 0.00003 0.00016 0.00005 0.00021 2.14118 A4 2.22573 0.00001 0.00016 -0.00012 0.00003 2.22576 A5 2.06107 0.00011 0.00014 0.00064 0.00078 2.06185 A6 1.99615 -0.00012 -0.00028 -0.00052 -0.00081 1.99535 A7 2.04144 -0.00009 0.00004 -0.00082 -0.00078 2.04066 A8 1.89839 0.00002 -0.00010 -0.00015 -0.00025 1.89814 A9 1.88097 0.00001 -0.00003 0.00014 0.00011 1.88107 A10 1.90101 0.00000 -0.00026 0.00008 -0.00017 1.90084 A11 1.89781 0.00004 0.00017 0.00021 0.00038 1.89819 A12 1.83300 0.00003 0.00020 0.00072 0.00092 1.83391 A13 1.89735 0.00003 0.00006 0.00003 0.00009 1.89743 A14 1.89887 0.00003 0.00013 0.00003 0.00016 1.89903 A15 1.98604 -0.00011 -0.00016 -0.00066 -0.00081 1.98523 A16 1.85317 0.00002 0.00013 0.00071 0.00085 1.85401 A17 1.90328 0.00001 -0.00025 0.00008 -0.00017 1.90311 A18 1.92034 0.00003 0.00010 -0.00010 0.00001 1.92034 A19 2.17598 -0.00004 0.00004 -0.00023 -0.00018 2.17579 A20 2.02964 -0.00003 -0.00026 0.00004 -0.00022 2.02941 A21 2.07746 0.00007 0.00022 0.00019 0.00041 2.07787 A22 2.12644 -0.00001 0.00003 -0.00010 -0.00008 2.12636 A23 2.12433 0.00005 0.00013 0.00022 0.00036 2.12469 A24 2.03241 -0.00004 -0.00016 -0.00012 -0.00028 2.03213 D1 3.11596 0.00001 0.00035 0.00023 0.00058 3.11653 D2 -0.00095 0.00001 0.00000 0.00026 0.00026 -0.00069 D3 -0.02354 0.00004 0.00019 0.00128 0.00147 -0.02207 D4 -3.14045 0.00004 -0.00015 0.00131 0.00115 -3.13930 D5 0.16402 0.00000 0.00007 -0.00497 -0.00490 0.15912 D6 2.32575 -0.00005 -0.00033 -0.00561 -0.00594 2.31982 D7 -1.97904 0.00000 -0.00016 -0.00477 -0.00494 -1.98397 D8 -3.00147 0.00000 0.00040 -0.00498 -0.00458 -3.00606 D9 -0.83974 -0.00005 0.00000 -0.00562 -0.00562 -0.84536 D10 1.13865 0.00000 0.00017 -0.00479 -0.00462 1.13404 D11 -2.91010 -0.00003 -0.00052 0.00249 0.00197 -2.90813 D12 -0.89920 0.00003 -0.00026 0.00336 0.00310 -0.89610 D13 1.24849 0.00002 -0.00014 0.00280 0.00266 1.25116 D14 1.21269 0.00001 -0.00020 0.00325 0.00305 1.21574 D15 -3.05960 0.00007 0.00006 0.00412 0.00418 -3.05542 D16 -0.91191 0.00005 0.00018 0.00356 0.00374 -0.90816 D17 -0.77575 -0.00005 -0.00039 0.00225 0.00186 -0.77389 D18 1.23515 0.00001 -0.00013 0.00312 0.00299 1.23814 D19 -2.90034 -0.00001 -0.00001 0.00256 0.00255 -2.89779 D20 2.12730 0.00001 0.00004 0.00233 0.00237 2.12967 D21 -0.99809 0.00001 0.00020 0.00197 0.00216 -0.99593 D22 0.00600 0.00004 0.00025 0.00268 0.00293 0.00893 D23 -3.11939 0.00004 0.00041 0.00231 0.00272 -3.11667 D24 -2.01997 -0.00001 0.00018 0.00183 0.00200 -2.01796 D25 1.13783 -0.00001 0.00033 0.00146 0.00179 1.13962 D26 -3.13513 0.00000 0.00032 -0.00049 -0.00017 -3.13530 D27 0.00965 0.00000 0.00011 -0.00020 -0.00009 0.00957 D28 -0.01015 0.00000 0.00016 -0.00012 0.00004 -0.01011 D29 3.13463 0.00000 -0.00005 0.00018 0.00012 3.13476 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008037 0.001800 NO RMS Displacement 0.002582 0.001200 NO Predicted change in Energy=-1.074476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045001 -1.017093 0.213151 2 1 0 -2.934874 -1.606894 0.010866 3 1 0 -1.354240 -1.428664 0.944482 4 6 0 -1.830020 0.144498 -0.406796 5 6 0 -0.667255 1.087866 -0.214802 6 1 0 -2.574335 0.489070 -1.126799 7 6 0 0.507948 0.581435 0.645441 8 1 0 -0.284563 1.383069 -1.202679 9 1 0 -1.057642 2.016553 0.230392 10 1 0 1.152926 1.432514 0.896220 11 1 0 0.111954 0.204049 1.599945 12 6 0 1.336833 -0.482306 -0.025874 13 6 0 2.646776 -0.388945 -0.258605 14 1 0 0.804464 -1.376655 -0.348556 15 1 0 3.199317 -1.183885 -0.752702 16 1 0 3.220331 0.487199 0.039290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086582 0.000000 3 H 1.086917 1.844400 0.000000 4 C 1.334108 2.112467 2.127712 0.000000 5 C 2.551897 3.529130 2.854613 1.509579 0.000000 6 H 2.084271 2.411915 3.075150 1.091393 2.197101 7 C 3.042977 4.128497 2.756386 2.600810 1.541944 8 H 3.296133 4.175730 3.695992 2.134462 1.099772 9 H 3.190326 4.086755 3.530923 2.123009 1.101390 10 H 4.085817 5.170297 3.804544 3.500687 2.160142 11 H 2.840218 3.884308 2.290220 2.793174 2.163702 12 C 3.432190 4.417412 3.013147 3.250684 2.552940 13 C 4.757088 5.719338 4.305410 4.510901 3.628456 14 H 2.926474 3.763621 2.516874 3.042664 2.873623 15 H 5.335125 6.195989 4.865720 5.213299 4.516699 16 H 5.478763 6.501738 5.041488 5.081583 3.941914 6 7 8 9 10 6 H 0.000000 7 C 3.556661 0.000000 8 H 2.459278 2.164773 0.000000 9 H 2.544707 2.164002 1.747182 0.000000 10 H 4.344557 1.096916 2.544445 2.381395 0.000000 11 H 3.838296 1.100140 3.066271 2.555152 1.757265 12 C 4.177660 1.506406 2.737411 3.470372 2.133218 13 C 5.365135 2.516649 3.553035 4.443901 2.623533 14 H 3.937369 2.215867 3.087326 3.913628 3.092301 15 H 6.022773 3.509220 4.350765 5.415808 3.708397 16 H 5.910832 2.780885 3.824834 4.547142 2.429426 11 12 13 14 15 11 H 0.000000 12 C 2.148185 0.000000 13 C 3.198621 1.333728 0.000000 14 H 2.602854 1.089679 2.092313 0.000000 15 H 4.122271 2.118806 1.086905 2.436353 0.000000 16 H 3.489675 2.119376 1.088732 3.075840 1.849383 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 -2.038459 -1.028596 0.212907 2 1 0 -2.926562 -1.620502 0.008995 3 1 0 -1.341804 -1.444673 0.936052 4 6 0 -1.832403 0.140651 -0.395571 5 6 0 -0.673170 1.087538 -0.199577 6 1 0 -2.582228 0.489350 -1.107829 7 6 0 0.509063 0.577573 0.648864 8 1 0 -0.297221 1.395246 -1.186226 9 1 0 -1.065618 2.009455 0.257713 10 1 0 1.151282 1.429025 0.905399 11 1 0 0.120028 0.187984 1.601325 12 6 0 1.339430 -0.474813 -0.038327 13 6 0 2.647638 -0.372574 -0.277009 14 1 0 0.809638 -1.368206 -0.367828 15 1 0 3.201329 -1.159436 -0.782614 16 1 0 3.218569 0.503085 0.027291 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3497264 1.9274587 1.6979371 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6099255967 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_gauche_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000168 -0.000040 -0.000133 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.609110192 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0103 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 0.000009294 0.000026860 -0.000030063 2 1 -0.000012936 -0.000012332 -0.000014845 3 1 -0.000013998 -0.000002906 -0.000002467 4 6 -0.000059392 -0.000063844 0.000035424 5 6 0.000025440 0.000076921 -0.000019008 6 1 -0.000005999 0.000025624 -0.000007064 7 6 -0.000006828 0.000044069 0.000117189 8 1 0.000011964 -0.000023312 -0.000002923 9 1 -0.000007147 -0.000017377 -0.000019610 10 1 0.000013096 -0.000016145 -0.000011125 11 1 0.000004702 -0.000000020 -0.000020073 12 6 0.000062000 -0.000052251 -0.000049903 13 6 -0.000034998 0.000012724 0.000036552 14 1 -0.000011077 0.000016471 -0.000007803 15 1 0.000015399 -0.000013486 -0.000009860 16 1 0.000010481 -0.000000995 0.000005581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117189 RMS 0.000032283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086090 RMS 0.000021516 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.47D-06 DEPred=-1.07D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 3.2947D-01 5.0331D-02 Trust test= 1.37D+00 RLast= 1.68D-02 DXMaxT set to 1.96D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00212 0.00561 0.00682 0.01687 0.01731 Eigenvalues --- 0.03163 0.03178 0.03197 0.03248 0.03595 Eigenvalues --- 0.04236 0.04899 0.05300 0.09565 0.10056 Eigenvalues --- 0.13008 0.13366 0.15138 0.15996 0.16000 Eigenvalues --- 0.16003 0.16030 0.16068 0.20735 0.21906 Eigenvalues --- 0.22166 0.24348 0.28646 0.30461 0.31456 Eigenvalues --- 0.35000 0.35176 0.35313 0.35509 0.36444 Eigenvalues --- 0.36661 0.36770 0.36801 0.36913 0.38156 Eigenvalues --- 0.62802 0.67707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.26432194D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32866 -0.21719 -0.03791 -0.09247 0.01891 Iteration 1 RMS(Cart)= 0.00204985 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05334 0.00002 -0.00006 0.00011 0.00005 2.05339 R2 2.05398 0.00000 -0.00011 0.00008 -0.00003 2.05395 R3 2.52110 -0.00002 0.00005 -0.00010 -0.00005 2.52105 R4 2.85269 0.00009 0.00013 0.00015 0.00028 2.85297 R5 2.06243 0.00001 -0.00008 0.00012 0.00004 2.06247 R6 2.91385 0.00006 0.00016 0.00006 0.00022 2.91407 R7 2.07827 0.00000 -0.00006 0.00007 0.00001 2.07828 R8 2.08133 -0.00002 -0.00020 0.00006 -0.00014 2.08119 R9 2.07287 -0.00001 -0.00014 0.00009 -0.00005 2.07283 R10 2.07896 -0.00002 -0.00015 0.00004 -0.00011 2.07885 R11 2.84669 0.00006 0.00030 -0.00002 0.00028 2.84697 R12 2.52038 -0.00001 0.00011 -0.00013 -0.00002 2.52036 R13 2.05919 -0.00001 -0.00011 0.00009 -0.00002 2.05917 R14 2.05395 0.00002 -0.00006 0.00012 0.00006 2.05401 R15 2.05741 0.00001 -0.00008 0.00008 0.00001 2.05741 A1 2.02661 -0.00001 -0.00007 0.00002 -0.00006 2.02656 A2 2.11539 0.00000 -0.00004 0.00002 -0.00002 2.11538 A3 2.14118 0.00001 0.00011 -0.00004 0.00007 2.14125 A4 2.22576 0.00005 0.00019 0.00009 0.00028 2.22604 A5 2.06185 -0.00001 0.00020 -0.00012 0.00007 2.06192 A6 1.99535 -0.00004 -0.00038 0.00004 -0.00034 1.99501 A7 2.04066 0.00006 -0.00004 0.00016 0.00013 2.04079 A8 1.89814 -0.00002 -0.00013 -0.00012 -0.00024 1.89790 A9 1.88107 -0.00004 0.00001 -0.00014 -0.00013 1.88095 A10 1.90084 -0.00002 -0.00015 0.00002 -0.00013 1.90070 A11 1.89819 0.00000 0.00019 0.00005 0.00024 1.89843 A12 1.83391 0.00001 0.00013 0.00002 0.00015 1.83406 A13 1.89743 0.00002 0.00005 0.00017 0.00021 1.89765 A14 1.89903 0.00000 0.00003 0.00003 0.00006 1.89909 A15 1.98523 -0.00002 -0.00002 -0.00028 -0.00030 1.98493 A16 1.85401 0.00000 0.00018 0.00007 0.00025 1.85427 A17 1.90311 -0.00002 -0.00028 0.00001 -0.00027 1.90284 A18 1.92034 0.00002 0.00006 0.00002 0.00008 1.92042 A19 2.17579 -0.00001 -0.00002 -0.00009 -0.00010 2.17569 A20 2.02941 -0.00001 -0.00003 -0.00002 -0.00004 2.02937 A21 2.07787 0.00002 0.00004 0.00010 0.00014 2.07802 A22 2.12636 0.00000 -0.00004 0.00004 0.00000 2.12636 A23 2.12469 0.00001 0.00015 -0.00006 0.00008 2.12477 A24 2.03213 -0.00001 -0.00010 0.00002 -0.00008 2.03205 D1 3.11653 0.00001 0.00048 0.00016 0.00064 3.11717 D2 -0.00069 0.00000 0.00013 -0.00003 0.00010 -0.00059 D3 -0.02207 0.00001 0.00076 -0.00010 0.00067 -0.02140 D4 -3.13930 0.00000 0.00041 -0.00029 0.00013 -3.13917 D5 0.15912 0.00000 -0.00315 -0.00068 -0.00383 0.15528 D6 2.31982 0.00000 -0.00349 -0.00063 -0.00412 2.31569 D7 -1.98397 -0.00002 -0.00340 -0.00074 -0.00413 -1.98811 D8 -3.00606 0.00000 -0.00281 -0.00049 -0.00330 -3.00936 D9 -0.84536 0.00000 -0.00315 -0.00044 -0.00359 -0.84895 D10 1.13404 -0.00001 -0.00305 -0.00055 -0.00361 1.13043 D11 -2.90813 0.00000 0.00161 0.00026 0.00187 -2.90626 D12 -0.89610 0.00001 0.00186 0.00045 0.00231 -0.89379 D13 1.25116 0.00002 0.00194 0.00031 0.00225 1.25341 D14 1.21574 -0.00001 0.00193 0.00028 0.00221 1.21795 D15 -3.05542 0.00001 0.00219 0.00047 0.00266 -3.05276 D16 -0.90816 0.00002 0.00227 0.00033 0.00260 -0.90556 D17 -0.77389 -0.00001 0.00176 0.00023 0.00198 -0.77191 D18 1.23814 0.00001 0.00201 0.00042 0.00243 1.24056 D19 -2.89779 0.00001 0.00209 0.00027 0.00237 -2.89543 D20 2.12967 0.00001 0.00112 0.00086 0.00198 2.13166 D21 -0.99593 0.00001 0.00108 0.00105 0.00214 -0.99379 D22 0.00893 0.00001 0.00128 0.00082 0.00210 0.01103 D23 -3.11667 0.00001 0.00124 0.00102 0.00226 -3.11442 D24 -2.01796 0.00000 0.00119 0.00072 0.00191 -2.01605 D25 1.13962 0.00001 0.00115 0.00091 0.00206 1.14168 D26 -3.13530 0.00001 -0.00002 0.00021 0.00018 -3.13512 D27 0.00957 0.00000 -0.00011 0.00012 0.00000 0.00957 D28 -0.01011 0.00000 0.00002 0.00001 0.00002 -0.01009 D29 3.13476 0.00000 -0.00007 -0.00008 -0.00015 3.13460 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006497 0.001800 NO RMS Displacement 0.002050 0.001200 NO Predicted change in Energy=-2.666725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045267 -1.017436 0.213262 2 1 0 -2.935821 -1.606628 0.012059 3 1 0 -1.353143 -1.430335 0.942533 4 6 0 -1.831205 0.144925 -0.405502 5 6 0 -0.667343 1.087584 -0.215520 6 1 0 -2.576968 0.490898 -1.123361 7 6 0 0.507957 0.581528 0.645016 8 1 0 -0.284826 1.380474 -1.204159 9 1 0 -1.056796 2.017348 0.228064 10 1 0 1.152873 1.432626 0.895792 11 1 0 0.111975 0.203852 1.599343 12 6 0 1.337250 -0.481901 -0.026621 13 6 0 2.647566 -0.388878 -0.257307 14 1 0 0.804752 -1.375409 -0.351376 15 1 0 3.200415 -1.183372 -0.751845 16 1 0 3.221199 0.486535 0.042594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086608 0.000000 3 H 1.086902 1.844378 0.000000 4 C 1.334082 2.112456 2.127718 0.000000 5 C 2.552183 3.529385 2.855053 1.509726 0.000000 6 H 2.084307 2.411963 3.075191 1.091412 2.197015 7 C 3.043362 4.128955 2.756775 2.601133 1.542059 8 H 3.295180 4.174894 3.694623 2.134415 1.099778 9 H 3.191741 4.087859 3.533384 2.122989 1.101318 10 H 4.086166 5.170635 3.805108 3.500895 2.160384 11 H 2.840151 3.884117 2.290969 2.792638 2.163804 12 C 3.433040 4.418783 3.012807 3.252011 2.552913 13 C 4.758067 5.720986 4.304640 4.512904 3.629092 14 H 2.927383 3.765293 2.516690 3.043455 2.872605 15 H 5.336304 6.198071 4.864853 5.215508 4.517127 16 H 5.479664 6.503165 5.040723 5.083727 3.943177 6 7 8 9 10 6 H 0.000000 7 C 3.556984 0.000000 8 H 2.460038 2.164779 0.000000 9 H 2.543093 2.164227 1.747229 0.000000 10 H 4.344599 1.096892 2.545485 2.381260 0.000000 11 H 3.837437 1.100083 3.066189 2.556403 1.757367 12 C 4.179746 1.506554 2.736086 3.470240 2.133133 13 C 5.368408 2.516704 3.553317 4.443850 2.623284 14 H 3.938920 2.215962 3.083717 3.913044 3.092196 15 H 6.026554 3.509333 4.350264 5.415595 3.708177 16 H 5.914238 2.780938 3.826974 4.547420 2.429199 11 12 13 14 15 11 H 0.000000 12 C 2.148329 0.000000 13 C 3.198078 1.333715 0.000000 14 H 2.603711 1.089668 2.092380 0.000000 15 H 4.122006 2.118819 1.086936 2.436484 0.000000 16 H 3.488646 2.119416 1.088735 3.075917 1.849366 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 -2.038660 -1.029096 0.212639 2 1 0 -2.927446 -1.620336 0.009634 3 1 0 -1.340593 -1.446759 0.933484 4 6 0 -1.833577 0.141157 -0.394174 5 6 0 -0.673255 1.087297 -0.199894 6 1 0 -2.584896 0.491508 -1.104071 7 6 0 0.509140 0.577373 0.648555 8 1 0 -0.297543 1.393112 -1.187229 9 1 0 -1.064763 2.010120 0.256200 10 1 0 1.151302 1.428744 0.905395 11 1 0 0.120186 0.187097 1.600701 12 6 0 1.339880 -0.474403 -0.039446 13 6 0 2.648456 -0.372406 -0.276133 14 1 0 0.809934 -1.366804 -0.371341 15 1 0 3.202427 -1.158600 -0.782538 16 1 0 3.219488 0.502381 0.030485 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3537910 1.9265446 1.6970613 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5943656384 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_gauche_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 -0.000035 -0.000026 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.609110482 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0103 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 -0.000008697 0.000009429 -0.000013661 2 1 -0.000004615 0.000003049 -0.000006476 3 1 0.000000818 -0.000001925 -0.000001099 4 6 0.000018166 0.000005145 0.000002755 5 6 0.000011416 -0.000020814 0.000011067 6 1 -0.000001161 0.000007084 -0.000008001 7 6 -0.000007796 -0.000012523 -0.000011179 8 1 0.000002650 0.000007186 -0.000003376 9 1 -0.000005677 0.000010543 0.000000462 10 1 -0.000001828 0.000001194 0.000006345 11 1 -0.000004922 -0.000000017 0.000011239 12 6 0.000014464 0.000011583 -0.000002473 13 6 -0.000011117 -0.000013951 0.000004708 14 1 -0.000007811 -0.000001470 -0.000003856 15 1 0.000004725 -0.000003913 0.000003957 16 1 0.000001386 -0.000000599 0.000009587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020814 RMS 0.000008244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010990 RMS 0.000003991 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.90D-07 DEPred=-2.67D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.27D-02 DXMaxT set to 1.96D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00209 0.00551 0.00668 0.01691 0.01739 Eigenvalues --- 0.03176 0.03185 0.03198 0.03257 0.03602 Eigenvalues --- 0.04220 0.04947 0.05308 0.09594 0.10035 Eigenvalues --- 0.13005 0.13340 0.15039 0.15995 0.16000 Eigenvalues --- 0.16013 0.16036 0.16135 0.21079 0.21906 Eigenvalues --- 0.22187 0.23991 0.28824 0.31034 0.32532 Eigenvalues --- 0.34885 0.35147 0.35333 0.35487 0.36417 Eigenvalues --- 0.36656 0.36775 0.36802 0.36930 0.37667 Eigenvalues --- 0.62796 0.68097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.74734675D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05198 -0.05608 -0.00831 0.00841 0.00400 Iteration 1 RMS(Cart)= 0.00028653 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05339 0.00000 0.00001 0.00000 0.00001 2.05340 R2 2.05395 0.00001 0.00001 0.00001 0.00002 2.05397 R3 2.52105 0.00000 -0.00001 0.00000 0.00000 2.52105 R4 2.85297 -0.00001 0.00000 -0.00003 -0.00003 2.85294 R5 2.06247 0.00001 0.00001 0.00001 0.00002 2.06249 R6 2.91407 -0.00001 0.00000 -0.00003 -0.00003 2.91404 R7 2.07828 0.00001 0.00001 0.00001 0.00002 2.07830 R8 2.08119 0.00001 0.00000 0.00002 0.00003 2.08122 R9 2.07283 0.00000 0.00001 0.00000 0.00001 2.07283 R10 2.07885 0.00001 0.00000 0.00002 0.00002 2.07888 R11 2.84697 0.00000 0.00000 0.00001 0.00001 2.84698 R12 2.52036 -0.00001 -0.00001 0.00000 -0.00001 2.52035 R13 2.05917 0.00000 0.00000 0.00001 0.00002 2.05919 R14 2.05401 0.00000 0.00001 0.00000 0.00001 2.05402 R15 2.05741 0.00000 0.00001 0.00001 0.00001 2.05742 A1 2.02656 0.00000 0.00000 -0.00001 -0.00001 2.02655 A2 2.11538 0.00000 0.00000 0.00002 0.00002 2.11539 A3 2.14125 0.00000 0.00000 -0.00001 -0.00001 2.14124 A4 2.22604 0.00000 0.00000 0.00001 0.00002 2.22606 A5 2.06192 0.00000 0.00000 0.00000 -0.00001 2.06192 A6 1.99501 0.00000 0.00000 -0.00001 -0.00001 1.99499 A7 2.04079 0.00000 0.00000 -0.00001 -0.00001 2.04078 A8 1.89790 0.00000 0.00000 -0.00001 -0.00001 1.89788 A9 1.88095 0.00000 -0.00001 -0.00003 -0.00004 1.88091 A10 1.90070 0.00000 0.00000 0.00002 0.00003 1.90073 A11 1.89843 0.00001 0.00000 0.00007 0.00006 1.89849 A12 1.83406 0.00000 0.00001 -0.00004 -0.00004 1.83403 A13 1.89765 0.00000 0.00000 -0.00001 -0.00001 1.89764 A14 1.89909 0.00000 0.00000 0.00000 0.00000 1.89908 A15 1.98493 -0.00001 -0.00001 -0.00002 -0.00003 1.98490 A16 1.85427 0.00000 0.00001 -0.00004 -0.00003 1.85423 A17 1.90284 0.00000 0.00000 0.00002 0.00002 1.90286 A18 1.92042 0.00001 0.00001 0.00005 0.00005 1.92048 A19 2.17569 0.00001 -0.00001 0.00003 0.00003 2.17572 A20 2.02937 -0.00001 0.00001 -0.00005 -0.00005 2.02932 A21 2.07802 0.00000 0.00000 0.00002 0.00002 2.07804 A22 2.12636 0.00001 0.00000 0.00004 0.00004 2.12640 A23 2.12477 -0.00001 0.00000 -0.00003 -0.00003 2.12474 A24 2.03205 0.00000 0.00000 -0.00001 -0.00001 2.03204 D1 3.11717 0.00000 0.00000 -0.00008 -0.00009 3.11709 D2 -0.00059 0.00000 0.00001 -0.00002 -0.00001 -0.00061 D3 -0.02140 0.00000 0.00001 -0.00005 -0.00004 -0.02145 D4 -3.13917 0.00000 0.00002 0.00001 0.00003 -3.13914 D5 0.15528 0.00000 -0.00005 0.00004 -0.00001 0.15527 D6 2.31569 0.00000 -0.00004 0.00005 0.00001 2.31570 D7 -1.98811 0.00000 -0.00004 -0.00002 -0.00006 -1.98817 D8 -3.00936 0.00000 -0.00006 -0.00002 -0.00008 -3.00944 D9 -0.84895 0.00000 -0.00005 -0.00001 -0.00006 -0.84901 D10 1.13043 0.00000 -0.00005 -0.00008 -0.00013 1.13030 D11 -2.90626 0.00000 0.00020 -0.00002 0.00018 -2.90608 D12 -0.89379 0.00000 0.00021 -0.00008 0.00013 -0.89365 D13 1.25341 0.00000 0.00021 -0.00003 0.00018 1.25359 D14 1.21795 0.00000 0.00019 -0.00002 0.00018 1.21812 D15 -3.05276 0.00000 0.00021 -0.00008 0.00013 -3.05263 D16 -0.90556 0.00000 0.00020 -0.00003 0.00018 -0.90539 D17 -0.77191 0.00000 0.00018 -0.00001 0.00017 -0.77174 D18 1.24056 0.00000 0.00020 -0.00007 0.00013 1.24069 D19 -2.89543 0.00000 0.00020 -0.00002 0.00017 -2.89525 D20 2.13166 0.00000 0.00007 0.00042 0.00048 2.13214 D21 -0.99379 0.00000 0.00007 0.00037 0.00044 -0.99335 D22 0.01103 0.00000 0.00008 0.00043 0.00050 0.01153 D23 -3.11442 0.00000 0.00008 0.00038 0.00046 -3.11396 D24 -2.01605 0.00000 0.00006 0.00044 0.00050 -2.01555 D25 1.14168 0.00000 0.00007 0.00039 0.00046 1.14214 D26 -3.13512 0.00000 0.00000 -0.00004 -0.00004 -3.13516 D27 0.00957 0.00000 0.00000 -0.00001 -0.00001 0.00956 D28 -0.01009 0.00000 -0.00001 0.00000 0.00000 -0.01009 D29 3.13460 0.00000 0.00000 0.00003 0.00003 3.13463 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001329 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-6.524105D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3341 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5097 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5421 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0998 -DE/DX = 0.0 ! ! R8 R(5,9) 1.1013 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0969 -DE/DX = 0.0 ! ! R10 R(7,11) 1.1001 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5066 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3337 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1132 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2021 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.6845 -DE/DX = 0.0 ! ! A4 A(1,4,5) 127.5426 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.1394 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3055 -DE/DX = 0.0 ! ! A7 A(4,5,7) 116.9284 -DE/DX = 0.0 ! ! A8 A(4,5,8) 108.7414 -DE/DX = 0.0 ! ! A9 A(4,5,9) 107.7703 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.9024 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.7719 -DE/DX = 0.0 ! ! A12 A(8,5,9) 105.084 -DE/DX = 0.0 ! ! A13 A(5,7,10) 108.7272 -DE/DX = 0.0 ! ! A14 A(5,7,11) 108.8096 -DE/DX = 0.0 ! ! A15 A(5,7,12) 113.7283 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.2416 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.0249 -DE/DX = 0.0 ! ! A18 A(11,7,12) 110.0321 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.658 -DE/DX = 0.0 ! ! A20 A(7,12,14) 116.2742 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.0615 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8314 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7405 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4279 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.6009 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.034 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.2263 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8613 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 8.8972 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 132.6795 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) -113.9102 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -172.4236 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) -48.6413 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) 64.7691 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -166.5165 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) -51.2102 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) 71.8152 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 69.7833 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -174.9103 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) -51.885 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) -44.2273 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 71.079 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -165.8956 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 122.1349 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -56.9401 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 0.6321 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -178.4429 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -115.5114 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 65.4136 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.6291 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.5484 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.578 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.5994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045267 -1.017436 0.213262 2 1 0 -2.935821 -1.606628 0.012059 3 1 0 -1.353143 -1.430335 0.942533 4 6 0 -1.831205 0.144925 -0.405502 5 6 0 -0.667343 1.087584 -0.215520 6 1 0 -2.576968 0.490898 -1.123361 7 6 0 0.507957 0.581528 0.645016 8 1 0 -0.284826 1.380474 -1.204159 9 1 0 -1.056796 2.017348 0.228064 10 1 0 1.152873 1.432626 0.895792 11 1 0 0.111975 0.203852 1.599343 12 6 0 1.337250 -0.481901 -0.026621 13 6 0 2.647566 -0.388878 -0.257307 14 1 0 0.804752 -1.375409 -0.351376 15 1 0 3.200415 -1.183372 -0.751845 16 1 0 3.221199 0.486535 0.042594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086608 0.000000 3 H 1.086902 1.844378 0.000000 4 C 1.334082 2.112456 2.127718 0.000000 5 C 2.552183 3.529385 2.855053 1.509726 0.000000 6 H 2.084307 2.411963 3.075191 1.091412 2.197015 7 C 3.043362 4.128955 2.756775 2.601133 1.542059 8 H 3.295180 4.174894 3.694623 2.134415 1.099778 9 H 3.191741 4.087859 3.533384 2.122989 1.101318 10 H 4.086166 5.170635 3.805108 3.500895 2.160384 11 H 2.840151 3.884117 2.290969 2.792638 2.163804 12 C 3.433040 4.418783 3.012807 3.252011 2.552913 13 C 4.758067 5.720986 4.304640 4.512904 3.629092 14 H 2.927383 3.765293 2.516690 3.043455 2.872605 15 H 5.336304 6.198071 4.864853 5.215508 4.517127 16 H 5.479664 6.503165 5.040723 5.083727 3.943177 6 7 8 9 10 6 H 0.000000 7 C 3.556984 0.000000 8 H 2.460038 2.164779 0.000000 9 H 2.543093 2.164227 1.747229 0.000000 10 H 4.344599 1.096892 2.545485 2.381260 0.000000 11 H 3.837437 1.100083 3.066189 2.556403 1.757367 12 C 4.179746 1.506554 2.736086 3.470240 2.133133 13 C 5.368408 2.516704 3.553317 4.443850 2.623284 14 H 3.938920 2.215962 3.083717 3.913044 3.092196 15 H 6.026554 3.509333 4.350264 5.415595 3.708177 16 H 5.914238 2.780938 3.826974 4.547420 2.429199 11 12 13 14 15 11 H 0.000000 12 C 2.148329 0.000000 13 C 3.198078 1.333715 0.000000 14 H 2.603711 1.089668 2.092380 0.000000 15 H 4.122006 2.118819 1.086936 2.436484 0.000000 16 H 3.488646 2.119416 1.088735 3.075917 1.849366 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 -2.038660 -1.029096 0.212639 2 1 0 -2.927446 -1.620336 0.009634 3 1 0 -1.340593 -1.446759 0.933484 4 6 0 -1.833577 0.141157 -0.394174 5 6 0 -0.673255 1.087297 -0.199894 6 1 0 -2.584896 0.491508 -1.104071 7 6 0 0.509140 0.577373 0.648555 8 1 0 -0.297543 1.393112 -1.187229 9 1 0 -1.064763 2.010120 0.256200 10 1 0 1.151302 1.428744 0.905395 11 1 0 0.120186 0.187097 1.600701 12 6 0 1.339880 -0.474403 -0.039446 13 6 0 2.648456 -0.372406 -0.276133 14 1 0 0.809934 -1.366804 -0.371341 15 1 0 3.202427 -1.158600 -0.782538 16 1 0 3.219488 0.502381 0.030485 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3537910 1.9265446 1.6970613 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18955 -10.18900 -10.18619 -10.18337 -10.17538 Alpha occ. eigenvalues -- -10.17349 -0.80924 -0.76340 -0.70852 -0.64003 Alpha occ. eigenvalues -- -0.55662 -0.53363 -0.48040 -0.45030 -0.43429 Alpha occ. eigenvalues -- -0.42407 -0.39236 -0.37199 -0.35430 -0.33728 Alpha occ. eigenvalues -- -0.32792 -0.25382 -0.24772 Alpha virt. eigenvalues -- 0.02380 0.02679 0.10230 0.11768 0.13462 Alpha virt. eigenvalues -- 0.14144 0.15382 0.16998 0.18402 0.19469 Alpha virt. eigenvalues -- 0.19838 0.21814 0.22621 0.30035 0.30148 Alpha virt. eigenvalues -- 0.36872 0.39055 0.48382 0.50670 0.53136 Alpha virt. eigenvalues -- 0.56044 0.56215 0.59018 0.60612 0.63608 Alpha virt. eigenvalues -- 0.65300 0.65896 0.67465 0.68682 0.69726 Alpha virt. eigenvalues -- 0.72002 0.77152 0.83186 0.85181 0.86048 Alpha virt. eigenvalues -- 0.86476 0.88242 0.90872 0.91629 0.93629 Alpha virt. eigenvalues -- 0.94459 0.96577 0.97442 1.00623 1.09105 Alpha virt. eigenvalues -- 1.11523 1.13937 1.23824 1.25548 1.38178 Alpha virt. eigenvalues -- 1.41150 1.46496 1.51990 1.56541 1.66728 Alpha virt. eigenvalues -- 1.69857 1.71550 1.79635 1.83292 1.86068 Alpha virt. eigenvalues -- 1.91390 1.96807 1.97629 1.98609 2.07060 Alpha virt. eigenvalues -- 2.12687 2.15389 2.19205 2.22809 2.30631 Alpha virt. eigenvalues -- 2.32561 2.37733 2.41940 2.46023 2.49964 Alpha virt. eigenvalues -- 2.55043 2.58441 2.78951 2.79908 2.89133 Alpha virt. eigenvalues -- 2.90922 4.10525 4.12297 4.19809 4.27696 Alpha virt. eigenvalues -- 4.41471 4.53156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008090 0.366038 0.368376 0.693180 -0.046631 -0.047996 2 H 0.366038 0.568197 -0.044221 -0.023890 0.005573 -0.009172 3 H 0.368376 -0.044221 0.571452 -0.034798 -0.013342 0.006123 4 C 0.693180 -0.023890 -0.034798 4.776005 0.390388 0.366040 5 C -0.046631 0.005573 -0.013342 0.390388 5.058026 -0.051683 6 H -0.047996 -0.009172 0.006123 0.366040 -0.051683 0.610274 7 C -0.006798 -0.000027 0.004973 -0.041106 0.359057 0.004296 8 H 0.002177 -0.000145 0.000119 -0.035217 0.360462 -0.002677 9 H -0.001029 -0.000163 0.000155 -0.035450 0.358361 -0.000089 10 H 0.000183 -0.000002 -0.000109 0.004341 -0.030474 -0.000142 11 H 0.003228 -0.000054 0.002622 -0.006544 -0.043699 0.000035 12 C -0.001621 0.000045 -0.000113 -0.002926 -0.044387 -0.000023 13 C 0.000167 0.000000 0.000018 0.000210 -0.001664 -0.000002 14 H 0.003186 -0.000018 0.001089 0.004417 -0.002435 -0.000051 15 H 0.000002 0.000000 -0.000002 0.000002 -0.000127 0.000000 16 H -0.000002 0.000000 0.000001 0.000003 0.000224 0.000000 7 8 9 10 11 12 1 C -0.006798 0.002177 -0.001029 0.000183 0.003228 -0.001621 2 H -0.000027 -0.000145 -0.000163 -0.000002 -0.000054 0.000045 3 H 0.004973 0.000119 0.000155 -0.000109 0.002622 -0.000113 4 C -0.041106 -0.035217 -0.035450 0.004341 -0.006544 -0.002926 5 C 0.359057 0.360462 0.358361 -0.030474 -0.043699 -0.044387 6 H 0.004296 -0.002677 -0.000089 -0.000142 0.000035 -0.000023 7 C 5.032563 -0.038465 -0.030693 0.365993 0.366032 0.400712 8 H -0.038465 0.598038 -0.038061 -0.001581 0.006163 -0.002710 9 H -0.030693 -0.038061 0.599876 -0.004671 -0.002307 0.005041 10 H 0.365993 -0.001581 -0.004671 0.596794 -0.034658 -0.040090 11 H 0.366032 0.006163 -0.002307 -0.034658 0.600515 -0.038227 12 C 0.400712 -0.002710 0.005041 -0.040090 -0.038227 4.773398 13 C -0.034780 0.001417 0.000002 -0.006581 -0.000149 0.682699 14 H -0.058529 -0.000387 0.000048 0.005273 -0.002136 0.368337 15 H 0.005080 -0.000051 0.000003 0.000065 -0.000208 -0.025841 16 H -0.012493 0.000075 -0.000019 0.007360 0.000174 -0.034971 13 14 15 16 1 C 0.000167 0.003186 0.000002 -0.000002 2 H 0.000000 -0.000018 0.000000 0.000000 3 H 0.000018 0.001089 -0.000002 0.000001 4 C 0.000210 0.004417 0.000002 0.000003 5 C -0.001664 -0.002435 -0.000127 0.000224 6 H -0.000002 -0.000051 0.000000 0.000000 7 C -0.034780 -0.058529 0.005080 -0.012493 8 H 0.001417 -0.000387 -0.000051 0.000075 9 H 0.000002 0.000048 0.000003 -0.000019 10 H -0.006581 0.005273 0.000065 0.007360 11 H -0.000149 -0.002136 -0.000208 0.000174 12 C 0.682699 0.368337 -0.025841 -0.034971 13 C 5.012917 -0.044450 0.366161 0.367511 14 H -0.044450 0.593546 -0.007882 0.005935 15 H 0.366161 -0.007882 0.569594 -0.044121 16 H 0.367511 0.005935 -0.044121 0.578164 Mulliken charges: 1 1 C -0.340548 2 H 0.137838 3 H 0.137658 4 C -0.054655 5 C -0.297648 6 H 0.125068 7 C -0.315814 8 H 0.150843 9 H 0.148996 10 H 0.138298 11 H 0.149215 12 C -0.039321 13 C -0.343474 14 H 0.134059 15 H 0.137325 16 H 0.132160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065052 4 C 0.070413 5 C 0.002191 7 C -0.028301 12 C 0.094738 13 C -0.073989 Electronic spatial extent (au): = 761.3091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2385 Y= 0.4139 Z= -0.0132 Tot= 0.4779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9530 YY= -36.7322 ZZ= -39.1323 XY= 0.4371 XZ= 0.6071 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0138 YY= 1.2070 ZZ= -1.1931 XY= 0.4371 XZ= 0.6071 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0996 YYY= 0.5466 ZZZ= 0.6257 XYY= -0.8125 XXY= -0.5480 XXZ= -5.5695 XZZ= -1.5101 YZZ= 0.8280 YYZ= 0.2190 XYZ= 3.4765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.7246 YYYY= -201.4333 ZZZZ= -97.9643 XXXY= 9.5903 XXXZ= 5.8475 YYYX= 0.6933 YYYZ= 1.6677 ZZZX= 2.1567 ZZZY= -1.7238 XXYY= -149.1427 XXZZ= -146.9062 YYZZ= -49.7898 XXYZ= 5.3716 YYXZ= -3.1885 ZZXY= -1.8088 N-N= 2.175943656384D+02 E-N=-9.771703547127D+02 KE= 2.322161086200D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP65|FOpt|RB3LYP|6-31G(d)|C6H10|ALN09|06-D ec-2013|0||# opt freq b3lyp/6-31g(d) geom=connectivity||react_gauche|| 0,1|C,-2.0452668316,-1.0174362313,0.2132619155|H,-2.9358207989,-1.6066 278228,0.0120585486|H,-1.3531433829,-1.4303353098,0.9425325767|C,-1.83 12054469,0.1449252018,-0.405501761|C,-0.6673434078,1.0875841199,-0.215 5199889|H,-2.5769675402,0.4908978798,-1.1233607648|C,0.5079574803,0.58 15283477,0.6450160392|H,-0.2848256675,1.3804743182,-1.2041594468|H,-1. 0567957394,2.0173478418,0.2280643624|H,1.1528732042,1.4326258508,0.895 7924663|H,0.1119748781,0.2038518791,1.5993431062|C,1.3372503457,-0.481 9010731,-0.02662127|C,2.6475661314,-0.3888778697,-0.2573069983|H,0.804 7523308,-1.3754089501,-0.3513759882|H,3.2004147337,-1.1833715813,-0.75 18449836|H,3.2211990808,0.486535379,0.0425941567||Version=EM64W-G09Rev D.01|State=1-A|HF=-234.6091105|RMSD=6.816e-009|RMSF=8.244e-006|Dipole= -0.0930201,0.1632351,-0.0075326|Quadrupole=-0.0119887,0.8938583,-0.881 8696,0.3344841,0.4523616,-0.0235969|PG=C01 [X(C6H10)]||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 15:35:56 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_gauche_DFT.chk" ------------ react_gauche ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0452668316,-1.0174362313,0.2132619155 H,0,-2.9358207989,-1.6066278228,0.0120585486 H,0,-1.3531433829,-1.4303353098,0.9425325767 C,0,-1.8312054469,0.1449252018,-0.405501761 C,0,-0.6673434078,1.0875841199,-0.2155199889 H,0,-2.5769675402,0.4908978798,-1.1233607648 C,0,0.5079574803,0.5815283477,0.6450160392 H,0,-0.2848256675,1.3804743182,-1.2041594468 H,0,-1.0567957394,2.0173478418,0.2280643624 H,0,1.1528732042,1.4326258508,0.8957924663 H,0,0.1119748781,0.2038518791,1.5993431062 C,0,1.3372503457,-0.4819010731,-0.02662127 C,0,2.6475661314,-0.3888778697,-0.2573069983 H,0,0.8047523308,-1.3754089501,-0.3513759882 H,0,3.2004147337,-1.1833715813,-0.7518449836 H,0,3.2211990808,0.486535379,0.0425941567 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3341 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.5097 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0914 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5421 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0998 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.1013 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0969 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.1001 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.5066 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.3337 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.1132 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2021 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.6845 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 127.5426 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 118.1394 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3055 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 116.9284 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 108.7414 calculate D2E/DX2 analytically ! ! A9 A(4,5,9) 107.7703 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 108.9024 calculate D2E/DX2 analytically ! ! A11 A(7,5,9) 108.7719 calculate D2E/DX2 analytically ! ! A12 A(8,5,9) 105.084 calculate D2E/DX2 analytically ! ! A13 A(5,7,10) 108.7272 calculate D2E/DX2 analytically ! ! A14 A(5,7,11) 108.8096 calculate D2E/DX2 analytically ! ! A15 A(5,7,12) 113.7283 calculate D2E/DX2 analytically ! ! A16 A(10,7,11) 106.2416 calculate D2E/DX2 analytically ! ! A17 A(10,7,12) 109.0249 calculate D2E/DX2 analytically ! ! A18 A(11,7,12) 110.0321 calculate D2E/DX2 analytically ! ! A19 A(7,12,13) 124.658 calculate D2E/DX2 analytically ! ! A20 A(7,12,14) 116.2742 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.0615 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 121.8314 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 121.7405 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 116.4279 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 178.6009 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.034 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -1.2263 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.8613 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) 8.8972 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) 132.6795 calculate D2E/DX2 analytically ! ! D7 D(1,4,5,9) -113.9102 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,7) -172.4236 calculate D2E/DX2 analytically ! ! D9 D(6,4,5,8) -48.6413 calculate D2E/DX2 analytically ! ! D10 D(6,4,5,9) 64.7691 calculate D2E/DX2 analytically ! ! D11 D(4,5,7,10) -166.5165 calculate D2E/DX2 analytically ! ! D12 D(4,5,7,11) -51.2102 calculate D2E/DX2 analytically ! ! D13 D(4,5,7,12) 71.8152 calculate D2E/DX2 analytically ! ! D14 D(8,5,7,10) 69.7833 calculate D2E/DX2 analytically ! ! D15 D(8,5,7,11) -174.9103 calculate D2E/DX2 analytically ! ! D16 D(8,5,7,12) -51.885 calculate D2E/DX2 analytically ! ! D17 D(9,5,7,10) -44.2273 calculate D2E/DX2 analytically ! ! D18 D(9,5,7,11) 71.079 calculate D2E/DX2 analytically ! ! D19 D(9,5,7,12) -165.8956 calculate D2E/DX2 analytically ! ! D20 D(5,7,12,13) 122.1349 calculate D2E/DX2 analytically ! ! D21 D(5,7,12,14) -56.9401 calculate D2E/DX2 analytically ! ! D22 D(10,7,12,13) 0.6321 calculate D2E/DX2 analytically ! ! D23 D(10,7,12,14) -178.4429 calculate D2E/DX2 analytically ! ! D24 D(11,7,12,13) -115.5114 calculate D2E/DX2 analytically ! ! D25 D(11,7,12,14) 65.4136 calculate D2E/DX2 analytically ! ! D26 D(7,12,13,15) -179.6291 calculate D2E/DX2 analytically ! ! D27 D(7,12,13,16) 0.5484 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,15) -0.578 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,16) 179.5994 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045267 -1.017436 0.213262 2 1 0 -2.935821 -1.606628 0.012059 3 1 0 -1.353143 -1.430335 0.942533 4 6 0 -1.831205 0.144925 -0.405502 5 6 0 -0.667343 1.087584 -0.215520 6 1 0 -2.576968 0.490898 -1.123361 7 6 0 0.507957 0.581528 0.645016 8 1 0 -0.284826 1.380474 -1.204159 9 1 0 -1.056796 2.017348 0.228064 10 1 0 1.152873 1.432626 0.895792 11 1 0 0.111975 0.203852 1.599343 12 6 0 1.337250 -0.481901 -0.026621 13 6 0 2.647566 -0.388878 -0.257307 14 1 0 0.804752 -1.375409 -0.351376 15 1 0 3.200415 -1.183372 -0.751845 16 1 0 3.221199 0.486535 0.042594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086608 0.000000 3 H 1.086902 1.844378 0.000000 4 C 1.334082 2.112456 2.127718 0.000000 5 C 2.552183 3.529385 2.855053 1.509726 0.000000 6 H 2.084307 2.411963 3.075191 1.091412 2.197015 7 C 3.043362 4.128955 2.756775 2.601133 1.542059 8 H 3.295180 4.174894 3.694623 2.134415 1.099778 9 H 3.191741 4.087859 3.533384 2.122989 1.101318 10 H 4.086166 5.170635 3.805108 3.500895 2.160384 11 H 2.840151 3.884117 2.290969 2.792638 2.163804 12 C 3.433040 4.418783 3.012807 3.252011 2.552913 13 C 4.758067 5.720986 4.304640 4.512904 3.629092 14 H 2.927383 3.765293 2.516690 3.043455 2.872605 15 H 5.336304 6.198071 4.864853 5.215508 4.517127 16 H 5.479664 6.503165 5.040723 5.083727 3.943177 6 7 8 9 10 6 H 0.000000 7 C 3.556984 0.000000 8 H 2.460038 2.164779 0.000000 9 H 2.543093 2.164227 1.747229 0.000000 10 H 4.344599 1.096892 2.545485 2.381260 0.000000 11 H 3.837437 1.100083 3.066189 2.556403 1.757367 12 C 4.179746 1.506554 2.736086 3.470240 2.133133 13 C 5.368408 2.516704 3.553317 4.443850 2.623284 14 H 3.938920 2.215962 3.083717 3.913044 3.092196 15 H 6.026554 3.509333 4.350264 5.415595 3.708177 16 H 5.914238 2.780938 3.826974 4.547420 2.429199 11 12 13 14 15 11 H 0.000000 12 C 2.148329 0.000000 13 C 3.198078 1.333715 0.000000 14 H 2.603711 1.089668 2.092380 0.000000 15 H 4.122006 2.118819 1.086936 2.436484 0.000000 16 H 3.488646 2.119416 1.088735 3.075917 1.849366 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 -2.038660 -1.029096 0.212639 2 1 0 -2.927446 -1.620336 0.009634 3 1 0 -1.340593 -1.446759 0.933484 4 6 0 -1.833577 0.141157 -0.394174 5 6 0 -0.673255 1.087297 -0.199894 6 1 0 -2.584896 0.491508 -1.104071 7 6 0 0.509140 0.577373 0.648555 8 1 0 -0.297543 1.393112 -1.187229 9 1 0 -1.064763 2.010120 0.256200 10 1 0 1.151302 1.428744 0.905395 11 1 0 0.120186 0.187097 1.600701 12 6 0 1.339880 -0.474403 -0.039446 13 6 0 2.648456 -0.372406 -0.276133 14 1 0 0.809934 -1.366804 -0.371341 15 1 0 3.202427 -1.158600 -0.782538 16 1 0 3.219488 0.502381 0.030485 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3537910 1.9265446 1.6970613 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5943656384 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_gauche_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.609110482 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573718. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.89D+01 3.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.99D+00 6.27D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.50D-02 2.99D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.82D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.94D-08 3.04D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.47D-11 6.58D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.60D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 61.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18955 -10.18900 -10.18619 -10.18337 -10.17538 Alpha occ. eigenvalues -- -10.17349 -0.80924 -0.76340 -0.70852 -0.64003 Alpha occ. eigenvalues -- -0.55662 -0.53363 -0.48040 -0.45030 -0.43429 Alpha occ. eigenvalues -- -0.42407 -0.39236 -0.37199 -0.35430 -0.33728 Alpha occ. eigenvalues -- -0.32792 -0.25382 -0.24772 Alpha virt. eigenvalues -- 0.02380 0.02679 0.10230 0.11768 0.13462 Alpha virt. eigenvalues -- 0.14144 0.15382 0.16998 0.18402 0.19469 Alpha virt. eigenvalues -- 0.19838 0.21814 0.22621 0.30035 0.30148 Alpha virt. eigenvalues -- 0.36872 0.39055 0.48382 0.50670 0.53136 Alpha virt. eigenvalues -- 0.56044 0.56215 0.59018 0.60612 0.63608 Alpha virt. eigenvalues -- 0.65300 0.65896 0.67465 0.68682 0.69726 Alpha virt. eigenvalues -- 0.72002 0.77152 0.83186 0.85181 0.86048 Alpha virt. eigenvalues -- 0.86476 0.88242 0.90872 0.91629 0.93629 Alpha virt. eigenvalues -- 0.94459 0.96577 0.97442 1.00623 1.09105 Alpha virt. eigenvalues -- 1.11523 1.13937 1.23824 1.25548 1.38178 Alpha virt. eigenvalues -- 1.41150 1.46496 1.51990 1.56541 1.66728 Alpha virt. eigenvalues -- 1.69857 1.71550 1.79635 1.83292 1.86068 Alpha virt. eigenvalues -- 1.91390 1.96807 1.97629 1.98609 2.07060 Alpha virt. eigenvalues -- 2.12687 2.15389 2.19205 2.22809 2.30631 Alpha virt. eigenvalues -- 2.32561 2.37733 2.41940 2.46023 2.49964 Alpha virt. eigenvalues -- 2.55043 2.58441 2.78951 2.79908 2.89133 Alpha virt. eigenvalues -- 2.90922 4.10525 4.12297 4.19809 4.27696 Alpha virt. eigenvalues -- 4.41471 4.53156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008089 0.366038 0.368376 0.693180 -0.046631 -0.047996 2 H 0.366038 0.568197 -0.044221 -0.023890 0.005573 -0.009172 3 H 0.368376 -0.044221 0.571452 -0.034798 -0.013342 0.006123 4 C 0.693180 -0.023890 -0.034798 4.776006 0.390388 0.366040 5 C -0.046631 0.005573 -0.013342 0.390388 5.058026 -0.051683 6 H -0.047996 -0.009172 0.006123 0.366040 -0.051683 0.610274 7 C -0.006798 -0.000027 0.004973 -0.041106 0.359057 0.004296 8 H 0.002177 -0.000145 0.000119 -0.035217 0.360462 -0.002677 9 H -0.001029 -0.000163 0.000155 -0.035450 0.358361 -0.000089 10 H 0.000183 -0.000002 -0.000109 0.004341 -0.030474 -0.000142 11 H 0.003228 -0.000054 0.002622 -0.006544 -0.043699 0.000035 12 C -0.001621 0.000045 -0.000113 -0.002926 -0.044387 -0.000023 13 C 0.000167 0.000000 0.000018 0.000210 -0.001664 -0.000002 14 H 0.003186 -0.000018 0.001089 0.004417 -0.002435 -0.000051 15 H 0.000002 0.000000 -0.000002 0.000002 -0.000127 0.000000 16 H -0.000002 0.000000 0.000001 0.000003 0.000224 0.000000 7 8 9 10 11 12 1 C -0.006798 0.002177 -0.001029 0.000183 0.003228 -0.001621 2 H -0.000027 -0.000145 -0.000163 -0.000002 -0.000054 0.000045 3 H 0.004973 0.000119 0.000155 -0.000109 0.002622 -0.000113 4 C -0.041106 -0.035217 -0.035450 0.004341 -0.006544 -0.002926 5 C 0.359057 0.360462 0.358361 -0.030474 -0.043699 -0.044387 6 H 0.004296 -0.002677 -0.000089 -0.000142 0.000035 -0.000023 7 C 5.032563 -0.038465 -0.030693 0.365993 0.366032 0.400712 8 H -0.038465 0.598038 -0.038061 -0.001581 0.006163 -0.002710 9 H -0.030693 -0.038061 0.599876 -0.004671 -0.002307 0.005041 10 H 0.365993 -0.001581 -0.004671 0.596794 -0.034658 -0.040090 11 H 0.366032 0.006163 -0.002307 -0.034658 0.600515 -0.038227 12 C 0.400712 -0.002710 0.005041 -0.040090 -0.038227 4.773398 13 C -0.034780 0.001417 0.000002 -0.006581 -0.000149 0.682699 14 H -0.058529 -0.000387 0.000048 0.005273 -0.002136 0.368337 15 H 0.005080 -0.000051 0.000003 0.000065 -0.000208 -0.025841 16 H -0.012493 0.000075 -0.000019 0.007360 0.000174 -0.034971 13 14 15 16 1 C 0.000167 0.003186 0.000002 -0.000002 2 H 0.000000 -0.000018 0.000000 0.000000 3 H 0.000018 0.001089 -0.000002 0.000001 4 C 0.000210 0.004417 0.000002 0.000003 5 C -0.001664 -0.002435 -0.000127 0.000224 6 H -0.000002 -0.000051 0.000000 0.000000 7 C -0.034780 -0.058529 0.005080 -0.012493 8 H 0.001417 -0.000387 -0.000051 0.000075 9 H 0.000002 0.000048 0.000003 -0.000019 10 H -0.006581 0.005273 0.000065 0.007360 11 H -0.000149 -0.002136 -0.000208 0.000174 12 C 0.682699 0.368337 -0.025841 -0.034971 13 C 5.012917 -0.044450 0.366161 0.367511 14 H -0.044450 0.593546 -0.007882 0.005935 15 H 0.366161 -0.007882 0.569594 -0.044121 16 H 0.367511 0.005935 -0.044121 0.578164 Mulliken charges: 1 1 C -0.340547 2 H 0.137838 3 H 0.137658 4 C -0.054656 5 C -0.297649 6 H 0.125068 7 C -0.315814 8 H 0.150843 9 H 0.148996 10 H 0.138298 11 H 0.149215 12 C -0.039321 13 C -0.343474 14 H 0.134059 15 H 0.137325 16 H 0.132160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065051 4 C 0.070412 5 C 0.002191 7 C -0.028301 12 C 0.094738 13 C -0.073989 APT charges: 1 1 C -0.122376 2 H 0.015793 3 H 0.028657 4 C 0.086583 5 C 0.119703 6 H -0.024563 7 C 0.088699 8 H -0.038956 9 H -0.064845 10 H -0.042434 11 H -0.038494 12 C 0.043065 13 C -0.088375 14 H 0.010216 15 H 0.013610 16 H 0.013717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077926 4 C 0.062019 5 C 0.015903 7 C 0.007771 12 C 0.053281 13 C -0.061048 Electronic spatial extent (au): = 761.3091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2385 Y= 0.4139 Z= -0.0132 Tot= 0.4779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9530 YY= -36.7322 ZZ= -39.1323 XY= 0.4371 XZ= 0.6071 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0138 YY= 1.2070 ZZ= -1.1931 XY= 0.4371 XZ= 0.6071 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0996 YYY= 0.5466 ZZZ= 0.6257 XYY= -0.8125 XXY= -0.5481 XXZ= -5.5695 XZZ= -1.5101 YZZ= 0.8280 YYZ= 0.2190 XYZ= 3.4765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.7246 YYYY= -201.4333 ZZZZ= -97.9643 XXXY= 9.5904 XXXZ= 5.8475 YYYX= 0.6933 YYYZ= 1.6677 ZZZX= 2.1567 ZZZY= -1.7238 XXYY= -149.1427 XXZZ= -146.9062 YYZZ= -49.7898 XXYZ= 5.3716 YYXZ= -3.1885 ZZXY= -1.8088 N-N= 2.175943656384D+02 E-N=-9.771703549812D+02 KE= 2.322161084176D+02 Exact polarizability: 77.900 4.616 62.076 -1.754 -2.493 44.178 Approx polarizability: 100.640 8.677 92.235 -4.852 -8.495 64.750 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -26.6798 -8.7174 -0.0011 -0.0005 0.0001 16.2463 Low frequencies --- 87.5254 116.8713 146.5503 Diagonal vibrational polarizability: 2.2834894 1.4917772 3.1189542 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 87.3699 116.8508 146.5401 Red. masses -- 2.2802 3.0071 1.7030 Frc consts -- 0.0103 0.0242 0.0215 IR Inten -- 0.0558 0.1134 0.3202 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 0.23 -0.10 -0.10 -0.01 0.04 0.09 2 1 0.03 -0.04 0.10 0.30 -0.20 -0.13 0.09 -0.06 -0.05 3 1 0.15 -0.07 -0.11 0.30 -0.08 -0.16 -0.21 0.25 0.40 4 6 -0.07 0.02 0.08 0.06 -0.01 0.01 0.11 -0.09 -0.12 5 6 -0.06 0.03 -0.01 -0.04 0.10 0.05 -0.02 0.03 0.07 6 1 -0.18 0.06 0.21 -0.01 -0.04 0.07 0.30 -0.30 -0.43 7 6 0.00 0.02 -0.11 0.01 0.16 0.00 0.00 0.01 0.03 8 1 -0.15 0.04 -0.04 -0.09 0.19 0.06 -0.01 0.22 0.14 9 1 -0.03 0.02 0.03 -0.12 0.04 0.11 -0.14 -0.08 0.20 10 1 -0.01 0.02 -0.08 0.08 0.16 -0.17 0.00 0.00 0.06 11 1 0.05 -0.04 -0.11 0.07 0.30 0.09 0.03 -0.06 0.01 12 6 0.00 0.07 -0.18 -0.12 0.01 0.07 -0.04 0.05 -0.08 13 6 0.08 -0.09 0.18 -0.13 -0.16 -0.03 -0.02 -0.04 0.00 14 1 -0.06 0.22 -0.51 -0.22 0.02 0.20 -0.11 0.14 -0.23 15 1 0.08 -0.07 0.15 -0.25 -0.28 0.03 -0.07 -0.01 -0.09 16 1 0.15 -0.25 0.52 -0.01 -0.18 -0.18 0.04 -0.13 0.16 4 5 6 A A A Frequencies -- 246.6225 317.8460 426.4637 Red. masses -- 2.3478 1.9327 2.1690 Frc consts -- 0.0841 0.1150 0.2324 IR Inten -- 0.3760 0.7101 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.05 0.07 0.09 0.06 0.03 -0.05 -0.04 -0.02 2 1 0.21 -0.02 0.21 0.17 -0.07 0.07 -0.12 0.10 -0.15 3 1 0.30 0.12 0.00 0.14 0.21 0.07 -0.17 -0.20 0.02 4 6 0.05 0.04 0.00 -0.04 0.04 -0.04 0.10 -0.02 0.07 5 6 0.07 0.01 -0.10 -0.09 0.07 0.05 0.09 -0.01 0.02 6 1 -0.04 -0.01 0.06 -0.04 -0.04 -0.08 0.14 0.02 0.05 7 6 -0.11 -0.12 0.07 -0.03 -0.09 -0.13 0.10 0.03 -0.06 8 1 0.21 -0.19 -0.11 -0.18 0.35 0.10 0.04 -0.06 -0.02 9 1 0.14 0.12 -0.27 -0.07 -0.07 0.34 0.09 0.01 -0.02 10 1 -0.09 -0.20 0.30 0.02 -0.12 -0.15 0.27 -0.01 -0.36 11 1 -0.30 -0.23 -0.06 0.02 -0.05 -0.09 0.22 0.27 0.09 12 6 -0.10 -0.03 -0.04 0.02 -0.14 -0.01 -0.12 -0.10 -0.07 13 6 -0.11 0.06 0.01 0.02 0.04 0.05 -0.13 0.10 0.07 14 1 -0.09 0.04 -0.24 0.17 -0.32 0.22 -0.12 -0.07 -0.12 15 1 -0.06 0.19 -0.15 0.24 0.03 0.30 0.14 0.29 0.08 16 1 -0.15 0.01 0.21 -0.20 0.25 -0.14 -0.39 0.21 0.26 7 8 9 A A A Frequencies -- 546.9194 558.8452 671.4193 Red. masses -- 1.7039 1.2421 1.6678 Frc consts -- 0.3003 0.2286 0.4430 IR Inten -- 1.2645 7.8538 6.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.02 -0.01 0.02 0.03 -0.01 -0.03 0.01 2 1 0.17 -0.19 0.14 -0.29 0.29 0.49 -0.01 0.02 -0.14 3 1 0.21 0.35 -0.02 0.22 -0.17 -0.30 -0.12 -0.12 0.06 4 6 -0.14 0.04 -0.09 0.06 -0.06 -0.10 0.01 0.00 0.04 5 6 -0.03 -0.12 0.05 0.02 -0.03 -0.01 -0.03 0.11 -0.07 6 1 -0.09 0.06 -0.13 -0.17 0.18 0.26 -0.01 -0.11 0.01 7 6 0.07 0.00 0.06 0.01 0.01 0.00 -0.03 0.01 -0.04 8 1 0.06 -0.18 0.06 0.01 0.33 0.10 -0.17 0.24 -0.08 9 1 0.04 -0.05 -0.02 -0.19 -0.24 0.24 -0.03 0.02 0.11 10 1 0.09 0.11 -0.35 -0.01 0.03 -0.01 0.02 -0.03 -0.04 11 1 0.30 0.28 0.27 -0.02 0.04 0.00 -0.23 0.20 -0.04 12 6 0.01 -0.04 0.04 -0.01 0.01 0.02 0.06 -0.11 0.14 13 6 0.00 0.02 -0.01 -0.02 0.01 0.00 0.04 0.00 -0.03 14 1 -0.05 0.08 -0.20 -0.03 0.04 -0.03 0.02 0.06 -0.26 15 1 -0.02 0.18 -0.28 -0.04 0.03 -0.06 -0.06 0.29 -0.59 16 1 0.00 -0.08 0.24 0.00 -0.02 0.04 0.10 -0.17 0.35 10 11 12 A A A Frequencies -- 826.0537 851.0198 933.5004 Red. masses -- 2.3951 1.9473 1.3418 Frc consts -- 0.9629 0.8309 0.6889 IR Inten -- 1.8863 2.6266 36.1584 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 -0.01 0.02 0.01 0.01 -0.08 0.08 0.12 2 1 0.02 0.26 -0.29 -0.17 0.28 0.07 0.34 -0.33 -0.53 3 1 -0.12 -0.10 0.05 -0.03 -0.19 -0.07 0.32 -0.32 -0.49 4 6 0.14 0.07 0.08 0.08 -0.03 -0.04 0.02 -0.02 -0.04 5 6 -0.03 -0.18 0.04 -0.12 0.09 0.05 0.00 -0.01 -0.01 6 1 0.20 0.10 0.04 -0.04 -0.04 0.09 -0.02 0.02 0.03 7 6 -0.16 -0.07 -0.11 -0.12 0.02 0.11 0.00 0.01 0.01 8 1 -0.08 -0.09 0.05 0.19 -0.29 0.04 0.00 0.02 0.00 9 1 0.03 -0.20 0.14 -0.22 0.28 -0.41 -0.04 -0.03 0.00 10 1 -0.26 0.12 -0.48 0.00 0.04 -0.24 0.00 0.01 0.01 11 1 0.04 0.18 0.08 0.17 0.20 0.30 -0.01 0.01 0.01 12 6 0.00 0.06 0.04 0.03 -0.08 -0.08 0.00 -0.01 -0.01 13 6 -0.01 0.03 0.01 0.08 -0.03 -0.03 0.00 -0.01 -0.01 14 1 0.15 0.01 -0.06 0.14 -0.16 -0.08 -0.01 0.00 -0.01 15 1 -0.29 -0.12 -0.07 0.25 0.03 0.05 0.05 0.01 0.02 16 1 0.27 -0.13 -0.05 -0.02 0.03 0.00 -0.04 0.02 0.00 13 14 15 A A A Frequencies -- 938.7806 947.1961 1015.6892 Red. masses -- 1.3501 1.5608 1.7815 Frc consts -- 0.7010 0.8251 1.0829 IR Inten -- 36.9820 2.5856 1.3210 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 0.05 -0.03 0.06 0.06 0.01 2 1 0.00 0.03 -0.01 0.01 0.13 -0.10 -0.10 0.34 -0.13 3 1 0.00 0.01 0.00 -0.06 0.06 0.08 -0.05 -0.24 -0.06 4 6 0.01 0.00 0.00 0.04 0.03 0.04 0.02 0.00 -0.03 5 6 -0.01 -0.02 0.01 -0.06 -0.12 -0.01 -0.15 0.01 0.01 6 1 0.02 0.02 0.00 0.09 0.10 0.02 -0.07 -0.16 -0.02 7 6 0.00 0.02 0.00 0.02 0.10 0.02 0.16 -0.06 -0.03 8 1 -0.04 -0.04 -0.01 -0.24 -0.04 -0.05 -0.21 -0.24 -0.10 9 1 -0.04 -0.02 -0.02 -0.20 -0.18 -0.01 -0.12 0.12 -0.22 10 1 -0.03 0.03 0.06 -0.20 0.17 0.31 0.17 -0.13 0.15 11 1 0.00 -0.05 -0.03 -0.15 -0.13 -0.14 0.27 -0.37 -0.11 12 6 -0.01 0.02 -0.05 0.02 -0.05 0.00 -0.01 0.03 0.04 13 6 0.03 -0.08 0.14 0.02 -0.06 -0.07 -0.06 0.04 0.03 14 1 -0.04 0.01 0.03 -0.26 0.09 0.09 0.01 -0.05 0.23 15 1 -0.07 0.33 -0.62 0.47 0.15 0.09 -0.27 0.00 -0.13 16 1 -0.19 0.31 -0.57 -0.35 0.07 0.27 0.12 -0.13 0.16 16 17 18 A A A Frequencies -- 1024.0466 1041.7216 1048.0925 Red. masses -- 1.6494 1.0957 1.1701 Frc consts -- 1.0191 0.7005 0.7573 IR Inten -- 0.9300 12.1310 7.1313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.02 0.01 0.01 0.00 -0.01 0.01 0.00 2 1 -0.01 -0.23 0.37 -0.12 0.15 0.15 0.12 -0.14 -0.14 3 1 0.29 0.21 -0.24 0.14 -0.16 -0.23 -0.14 0.23 0.25 4 6 0.07 -0.03 -0.01 -0.02 0.02 0.03 0.06 -0.04 -0.05 5 6 0.00 0.02 0.15 -0.02 -0.01 0.01 -0.03 0.00 0.02 6 1 0.29 0.23 -0.12 0.24 -0.24 -0.37 -0.24 0.35 0.45 7 6 -0.04 0.05 -0.13 0.02 0.00 0.00 0.02 0.00 -0.02 8 1 -0.04 -0.37 0.01 -0.09 -0.05 -0.03 -0.06 -0.10 -0.03 9 1 0.09 0.22 -0.19 0.03 0.02 0.00 -0.11 0.04 -0.12 10 1 -0.06 -0.01 0.11 0.04 -0.04 0.04 0.08 -0.07 0.08 11 1 -0.11 -0.13 -0.23 -0.02 0.02 -0.01 0.00 -0.04 -0.05 12 6 0.01 -0.02 0.03 0.01 -0.03 0.06 0.01 -0.04 0.06 13 6 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 14 1 0.04 -0.07 0.10 -0.11 0.26 -0.54 -0.06 0.19 -0.44 15 1 -0.06 0.06 -0.15 0.02 -0.12 0.23 -0.07 -0.11 0.15 16 1 0.05 -0.09 0.17 -0.05 0.15 -0.32 0.03 0.09 -0.25 19 20 21 A A A Frequencies -- 1090.9326 1168.0177 1222.0318 Red. masses -- 1.4399 1.9675 1.1802 Frc consts -- 1.0097 1.5815 1.0384 IR Inten -- 5.6559 2.0406 1.4866 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.04 0.07 0.02 0.03 -0.01 -0.01 0.00 2 1 -0.04 0.15 -0.11 -0.04 0.26 -0.19 0.03 -0.06 -0.02 3 1 -0.13 -0.23 0.07 -0.15 -0.25 0.08 0.00 0.01 0.01 4 6 -0.05 -0.02 -0.07 -0.10 -0.01 -0.07 -0.02 0.03 0.05 5 6 0.03 0.03 0.07 0.06 -0.07 0.10 0.02 0.00 -0.03 6 1 -0.27 -0.17 0.09 -0.20 -0.14 -0.02 0.06 -0.03 -0.06 7 6 -0.03 -0.02 -0.09 0.00 0.16 -0.02 -0.02 0.05 -0.04 8 1 0.35 -0.08 0.15 0.09 -0.11 0.10 0.51 0.19 0.22 9 1 0.39 0.18 0.07 0.12 -0.01 0.03 -0.46 -0.13 -0.18 10 1 -0.25 0.15 -0.10 0.05 0.03 0.30 -0.16 0.14 0.05 11 1 0.16 -0.16 -0.07 -0.42 0.15 -0.19 0.38 -0.37 -0.05 12 6 0.02 0.05 0.07 -0.01 -0.12 -0.07 0.01 -0.07 0.02 13 6 0.00 -0.05 -0.03 0.00 0.06 0.03 -0.02 0.02 0.01 14 1 -0.26 0.24 0.00 0.25 -0.25 -0.12 0.03 -0.03 -0.09 15 1 0.21 0.10 -0.01 -0.22 -0.08 -0.01 -0.13 -0.02 -0.04 16 1 -0.25 0.08 0.07 0.27 -0.09 -0.07 0.07 -0.03 0.00 22 23 24 A A A Frequencies -- 1288.1305 1335.5859 1347.5597 Red. masses -- 1.2764 1.2264 1.2459 Frc consts -- 1.2478 1.2890 1.3330 IR Inten -- 1.0122 0.6061 1.7069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.05 -0.07 0.07 2 1 0.00 -0.06 0.07 -0.01 0.02 -0.02 0.01 -0.02 0.03 3 1 0.05 0.09 -0.04 0.01 0.05 0.00 -0.17 -0.37 0.12 4 6 0.06 -0.01 0.00 0.01 -0.01 0.00 -0.06 0.03 -0.06 5 6 -0.03 0.02 -0.04 0.00 -0.01 -0.02 -0.01 0.01 -0.02 6 1 -0.07 -0.12 0.08 -0.02 -0.02 0.02 0.39 0.73 -0.20 7 6 0.04 0.01 0.05 -0.02 0.05 0.01 -0.01 0.00 0.02 8 1 -0.19 0.02 -0.10 -0.08 0.01 -0.04 -0.14 0.06 -0.07 9 1 0.43 0.11 0.17 0.16 0.01 0.09 0.10 0.05 0.01 10 1 -0.57 0.47 0.04 0.04 -0.01 0.08 -0.08 0.07 -0.02 11 1 0.17 -0.14 0.05 0.21 -0.14 0.02 0.14 -0.09 0.04 12 6 0.01 -0.09 -0.04 0.04 0.06 0.03 0.00 -0.01 0.00 13 6 -0.01 0.04 0.02 -0.08 -0.07 -0.02 0.00 0.00 0.00 14 1 -0.05 -0.06 -0.04 0.75 -0.24 -0.30 0.00 -0.01 -0.01 15 1 -0.18 -0.08 0.02 0.00 -0.01 -0.01 -0.02 -0.01 0.00 16 1 0.11 -0.02 -0.05 -0.36 0.06 0.12 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1372.1555 1400.2860 1470.7950 Red. masses -- 1.3530 1.5440 1.1810 Frc consts -- 1.5009 1.7838 1.5053 IR Inten -- 4.8909 7.3772 0.1921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.02 0.00 0.01 -0.02 0.02 2 1 0.01 -0.04 0.03 0.00 0.04 -0.03 -0.17 0.40 -0.37 3 1 -0.04 -0.06 0.02 -0.03 -0.05 0.01 0.30 0.38 -0.06 4 6 -0.01 0.02 0.00 -0.05 -0.01 -0.03 -0.04 -0.08 0.02 5 6 -0.02 0.03 0.03 0.19 0.05 0.07 0.01 0.03 -0.01 6 1 0.04 0.06 -0.04 -0.14 -0.15 0.00 0.13 0.18 -0.03 7 6 0.12 -0.10 -0.01 -0.04 -0.03 0.00 -0.02 -0.01 -0.02 8 1 0.21 -0.01 0.10 -0.64 -0.11 -0.29 0.08 -0.05 -0.01 9 1 -0.30 0.02 -0.19 -0.46 -0.09 -0.20 0.02 -0.02 0.09 10 1 -0.38 0.31 -0.11 -0.21 0.13 -0.11 -0.03 -0.06 0.21 11 1 -0.50 0.31 -0.10 0.19 -0.09 0.07 0.11 0.19 0.13 12 6 0.04 0.04 -0.01 0.02 0.00 0.00 0.05 -0.02 -0.02 13 6 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 14 1 0.19 -0.03 -0.06 -0.02 0.02 0.01 -0.14 0.06 0.08 15 1 -0.15 -0.10 0.02 -0.06 -0.03 -0.01 -0.30 -0.18 -0.03 16 1 -0.26 0.09 0.07 -0.07 0.02 0.03 -0.24 0.13 0.12 28 29 30 A A A Frequencies -- 1479.5812 1503.6623 1517.4199 Red. masses -- 1.2119 1.0787 1.1061 Frc consts -- 1.5631 1.4370 1.5006 IR Inten -- 2.5387 5.9714 10.2517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 2 1 0.11 -0.27 0.24 -0.04 0.08 -0.08 0.05 -0.11 0.10 3 1 -0.19 -0.25 0.03 0.08 0.10 -0.01 -0.09 -0.13 0.01 4 6 0.03 0.05 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.01 5 6 -0.01 -0.04 0.00 0.01 -0.07 0.03 0.00 0.00 0.00 6 1 -0.09 -0.13 0.02 0.00 -0.01 0.01 -0.03 -0.04 0.00 7 6 -0.04 0.03 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.08 8 1 -0.04 0.10 0.03 -0.19 0.65 0.15 0.02 -0.04 0.00 9 1 0.08 0.04 -0.06 0.18 0.33 -0.57 -0.06 -0.03 0.00 10 1 0.17 -0.15 0.07 -0.02 -0.01 0.04 -0.20 -0.08 0.63 11 1 0.05 0.05 0.05 0.01 0.05 0.02 0.31 0.50 0.30 12 6 0.08 -0.02 -0.03 -0.01 0.01 0.00 -0.02 0.01 0.00 13 6 0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 -0.18 0.09 0.09 0.01 0.00 0.00 0.05 -0.03 0.00 15 1 -0.48 -0.30 -0.05 0.05 0.03 0.00 0.12 0.09 0.01 16 1 -0.41 0.21 0.20 0.04 -0.02 -0.02 0.11 -0.07 -0.04 31 32 33 A A A Frequencies -- 1731.1039 1732.8407 3011.4839 Red. masses -- 4.4055 4.3266 1.0652 Frc consts -- 7.7785 7.6545 5.6915 IR Inten -- 10.2630 7.7875 30.7651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.13 0.07 0.06 0.29 -0.14 0.00 0.00 0.00 2 1 -0.13 0.06 -0.12 0.29 -0.12 0.27 0.01 0.00 0.00 3 1 0.18 0.12 0.04 -0.39 -0.27 -0.09 -0.01 0.00 -0.01 4 6 0.05 0.15 -0.06 -0.11 -0.33 0.14 0.00 0.00 0.00 5 6 -0.01 -0.02 0.01 0.01 0.04 -0.01 0.02 -0.07 0.00 6 1 -0.13 -0.10 -0.02 0.29 0.22 0.05 0.03 -0.02 0.03 7 6 -0.05 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.01 8 1 -0.02 -0.08 -0.02 0.10 0.14 0.05 0.14 0.09 -0.36 9 1 -0.04 -0.04 0.04 0.11 0.09 -0.03 -0.32 0.74 0.39 10 1 0.15 -0.11 -0.04 0.01 -0.01 -0.05 -0.08 -0.11 -0.03 11 1 -0.07 0.07 0.02 -0.02 0.04 0.02 0.03 0.03 -0.08 12 6 0.36 -0.02 -0.09 0.16 -0.01 -0.04 0.00 0.00 0.00 13 6 -0.33 -0.02 0.06 -0.15 -0.01 0.03 0.00 0.00 0.00 14 1 -0.20 0.26 0.18 -0.10 0.12 0.08 0.00 0.01 0.00 15 1 0.18 0.35 0.14 0.08 0.15 0.06 0.00 0.00 0.00 16 1 0.24 -0.33 -0.22 0.11 -0.15 -0.10 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3023.8850 3045.6693 3076.0301 Red. masses -- 1.0682 1.0930 1.0966 Frc consts -- 5.7551 5.9735 6.1132 IR Inten -- 11.9167 40.7889 27.0889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.03 0.04 -0.01 -0.08 0.00 -0.01 0.01 6 1 0.02 -0.01 0.01 -0.02 0.01 -0.02 0.01 -0.01 0.01 7 6 0.01 0.01 -0.07 0.00 -0.01 -0.02 -0.05 -0.07 0.01 8 1 0.13 0.10 -0.33 -0.28 -0.23 0.74 0.04 0.03 -0.12 9 1 0.00 -0.02 -0.01 -0.14 0.36 0.16 -0.02 0.04 0.02 10 1 0.19 0.24 0.06 0.12 0.17 0.04 0.53 0.71 0.21 11 1 -0.32 -0.32 0.75 -0.10 -0.11 0.25 0.12 0.12 -0.32 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.06 -0.02 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 37 38 39 A A A Frequencies -- 3138.6772 3150.8599 3165.2125 Red. masses -- 1.0846 1.0589 1.0836 Frc consts -- 6.2954 6.1938 6.3965 IR Inten -- 29.5848 15.5442 2.9234 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 2 1 -0.17 -0.11 -0.04 0.01 0.00 0.00 -0.28 -0.18 -0.07 3 1 0.06 -0.03 0.06 -0.01 0.01 -0.01 0.26 -0.15 0.26 4 6 -0.06 0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.67 -0.31 0.63 0.01 0.00 0.01 -0.07 0.03 -0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 0.03 0.04 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.04 -0.05 -0.02 13 6 0.00 0.00 0.00 0.06 0.01 -0.01 0.02 0.02 0.00 14 1 0.00 0.00 0.00 -0.13 -0.22 -0.08 0.39 0.65 0.24 15 1 0.00 -0.01 0.00 -0.30 0.45 0.29 -0.02 0.04 0.02 16 1 0.00 0.01 0.00 -0.38 -0.60 -0.21 -0.14 -0.22 -0.08 40 41 42 A A A Frequencies -- 3167.6879 3231.9768 3239.8173 Red. masses -- 1.0716 1.1151 1.1156 Frc consts -- 6.3353 6.8629 6.8993 IR Inten -- 10.1673 23.1965 24.2633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 0.00 0.00 0.00 -0.09 -0.01 -0.05 2 1 0.47 0.30 0.11 -0.01 -0.01 0.00 0.59 0.40 0.13 3 1 -0.40 0.22 -0.40 -0.01 0.01 -0.01 0.43 -0.26 0.45 4 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.12 -0.05 0.11 0.00 0.00 0.00 0.07 -0.03 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 12 6 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 13 6 0.01 0.01 0.00 -0.01 0.09 0.04 0.00 0.00 0.00 14 1 0.24 0.41 0.15 -0.08 -0.13 -0.05 -0.01 -0.02 -0.01 15 1 0.00 0.01 0.01 0.40 -0.57 -0.37 0.01 -0.01 -0.01 16 1 -0.08 -0.12 -0.04 -0.31 -0.47 -0.16 -0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 245.41644 936.776231063.45078 X 0.99998 0.00680 0.00078 Y -0.00680 0.99998 -0.00063 Z -0.00079 0.00063 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35293 0.09246 0.08145 Rotational constants (GHZ): 7.35379 1.92654 1.69706 Zero-point vibrational energy 374768.4 (Joules/Mol) 89.57179 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.71 168.12 210.84 354.83 457.31 (Kelvin) 613.59 786.89 804.05 966.02 1188.51 1224.43 1343.10 1350.69 1362.80 1461.35 1473.37 1498.80 1507.97 1569.61 1680.51 1758.23 1853.33 1921.61 1938.84 1974.22 2014.70 2116.14 2128.78 2163.43 2183.23 2490.67 2493.17 4332.85 4350.69 4382.03 4425.72 4515.85 4533.38 4554.03 4557.59 4650.09 4661.37 Zero-point correction= 0.142742 (Hartree/Particle) Thermal correction to Energy= 0.149896 Thermal correction to Enthalpy= 0.150840 Thermal correction to Gibbs Free Energy= 0.111672 Sum of electronic and zero-point Energies= -234.466369 Sum of electronic and thermal Energies= -234.459214 Sum of electronic and thermal Enthalpies= -234.458270 Sum of electronic and thermal Free Energies= -234.497439 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.061 25.343 82.437 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.994 Vibrational 92.284 19.382 16.314 Vibration 1 0.601 1.958 3.718 Vibration 2 0.608 1.935 3.152 Vibration 3 0.617 1.906 2.717 Vibration 4 0.661 1.768 1.755 Vibration 5 0.704 1.639 1.321 Vibration 6 0.788 1.413 0.870 Vibration 7 0.902 1.146 0.551 Vibration 8 0.914 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.431152D-51 -51.365369 -118.273134 Total V=0 0.195493D+15 14.291132 32.906546 Vib (Bot) 0.833409D-64 -64.079142 -147.547676 Vib (Bot) 1 0.235433D+01 0.371868 0.856258 Vib (Bot) 2 0.175013D+01 0.243072 0.559693 Vib (Bot) 3 0.138508D+01 0.141474 0.325756 Vib (Bot) 4 0.792638D+00 -0.100925 -0.232389 Vib (Bot) 5 0.592186D+00 -0.227542 -0.523935 Vib (Bot) 6 0.409691D+00 -0.387543 -0.892352 Vib (Bot) 7 0.287787D+00 -0.540929 -1.245535 Vib (Bot) 8 0.278426D+00 -0.555290 -1.278602 Vib (V=0) 0.377885D+02 1.577359 3.632004 Vib (V=0) 1 0.290684D+01 0.463421 1.067067 Vib (V=0) 2 0.232016D+01 0.365517 0.841635 Vib (V=0) 3 0.197256D+01 0.295031 0.679333 Vib (V=0) 4 0.143716D+01 0.157506 0.362671 Vib (V=0) 5 0.127504D+01 0.105523 0.242976 Vib (V=0) 6 0.114641D+01 0.059340 0.136636 Vib (V=0) 7 0.107691D+01 0.032178 0.074093 Vib (V=0) 8 0.107229D+01 0.030314 0.069801 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.177001D+06 5.247975 12.083909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008712 0.000009394 -0.000013647 2 1 -0.000004586 0.000003078 -0.000006474 3 1 0.000000807 -0.000001905 -0.000001120 4 6 0.000018119 0.000005051 0.000002777 5 6 0.000011509 -0.000020785 0.000011074 6 1 -0.000001176 0.000007108 -0.000008022 7 6 -0.000007786 -0.000012517 -0.000011186 8 1 0.000002643 0.000007189 -0.000003381 9 1 -0.000005692 0.000010564 0.000000471 10 1 -0.000001836 0.000001191 0.000006340 11 1 -0.000004930 -0.000000019 0.000011244 12 6 0.000014454 0.000011591 -0.000002468 13 6 -0.000011103 -0.000013947 0.000004705 14 1 -0.000007811 -0.000001475 -0.000003859 15 1 0.000004721 -0.000003911 0.000003959 16 1 0.000001380 -0.000000606 0.000009586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020785 RMS 0.000008242 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010909 RMS 0.000003989 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00207 0.00219 0.00679 0.01898 0.01917 Eigenvalues --- 0.03082 0.03163 0.03789 0.03918 0.04025 Eigenvalues --- 0.04434 0.04474 0.04639 0.08000 0.08445 Eigenvalues --- 0.10696 0.10848 0.11022 0.11418 0.11670 Eigenvalues --- 0.12685 0.13426 0.13729 0.16822 0.18182 Eigenvalues --- 0.19808 0.23502 0.27650 0.30780 0.32043 Eigenvalues --- 0.32539 0.32908 0.33800 0.34293 0.35022 Eigenvalues --- 0.35593 0.35815 0.36246 0.36331 0.36839 Eigenvalues --- 0.63869 0.64207 Angle between quadratic step and forces= 74.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061817 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R2 2.05395 0.00001 0.00000 0.00002 0.00002 2.05397 R3 2.52105 0.00000 0.00000 0.00000 0.00000 2.52105 R4 2.85297 -0.00001 0.00000 -0.00003 -0.00003 2.85294 R5 2.06247 0.00001 0.00000 0.00002 0.00002 2.06249 R6 2.91407 -0.00001 0.00000 -0.00006 -0.00006 2.91401 R7 2.07828 0.00001 0.00000 0.00002 0.00002 2.07830 R8 2.08119 0.00001 0.00000 0.00004 0.00004 2.08122 R9 2.07283 0.00000 0.00000 0.00001 0.00001 2.07284 R10 2.07885 0.00001 0.00000 0.00003 0.00003 2.07889 R11 2.84697 0.00000 0.00000 0.00000 0.00000 2.84698 R12 2.52036 -0.00001 0.00000 -0.00002 -0.00002 2.52034 R13 2.05917 0.00000 0.00000 0.00002 0.00002 2.05919 R14 2.05401 0.00000 0.00000 0.00001 0.00001 2.05402 R15 2.05741 0.00000 0.00000 0.00001 0.00001 2.05743 A1 2.02656 0.00000 0.00000 0.00000 0.00000 2.02655 A2 2.11538 0.00000 0.00000 0.00002 0.00002 2.11540 A3 2.14125 0.00000 0.00000 -0.00002 -0.00002 2.14123 A4 2.22604 0.00000 0.00000 0.00001 0.00001 2.22605 A5 2.06192 0.00000 0.00000 -0.00001 -0.00001 2.06191 A6 1.99501 0.00000 0.00000 0.00000 0.00000 1.99501 A7 2.04079 0.00000 0.00000 -0.00001 -0.00001 2.04078 A8 1.89790 0.00000 0.00000 0.00000 0.00000 1.89789 A9 1.88095 0.00000 0.00000 -0.00005 -0.00005 1.88089 A10 1.90070 0.00000 0.00000 0.00005 0.00005 1.90076 A11 1.89843 0.00001 0.00000 0.00007 0.00007 1.89850 A12 1.83406 0.00000 0.00000 -0.00006 -0.00006 1.83400 A13 1.89765 0.00000 0.00000 0.00002 0.00002 1.89766 A14 1.89909 0.00000 0.00000 0.00001 0.00001 1.89909 A15 1.98493 -0.00001 0.00000 -0.00003 -0.00003 1.98490 A16 1.85427 0.00000 0.00000 -0.00007 -0.00007 1.85420 A17 1.90284 0.00000 0.00000 0.00004 0.00004 1.90288 A18 1.92042 0.00001 0.00000 0.00004 0.00004 1.92046 A19 2.17569 0.00001 0.00000 0.00005 0.00005 2.17574 A20 2.02937 -0.00001 0.00000 -0.00008 -0.00008 2.02928 A21 2.07802 0.00000 0.00000 0.00004 0.00004 2.07806 A22 2.12636 0.00001 0.00000 0.00005 0.00005 2.12641 A23 2.12477 -0.00001 0.00000 -0.00004 -0.00004 2.12474 A24 2.03205 0.00000 0.00000 -0.00001 -0.00001 2.03204 D1 3.11717 0.00000 0.00000 -0.00010 -0.00010 3.11707 D2 -0.00059 0.00000 0.00000 -0.00002 -0.00002 -0.00062 D3 -0.02140 0.00000 0.00000 -0.00009 -0.00009 -0.02150 D4 -3.13917 0.00000 0.00000 -0.00001 -0.00001 -3.13918 D5 0.15528 0.00000 0.00000 0.00015 0.00015 0.15543 D6 2.31569 0.00000 0.00000 0.00021 0.00021 2.31590 D7 -1.98811 0.00000 0.00000 0.00011 0.00011 -1.98800 D8 -3.00936 0.00000 0.00000 0.00007 0.00007 -3.00929 D9 -0.84895 0.00000 0.00000 0.00013 0.00013 -0.84882 D10 1.13043 0.00000 0.00000 0.00003 0.00003 1.13046 D11 -2.90626 0.00000 0.00000 0.00013 0.00013 -2.90613 D12 -0.89379 0.00000 0.00000 0.00006 0.00006 -0.89373 D13 1.25341 0.00000 0.00000 0.00009 0.00009 1.25350 D14 1.21795 0.00000 0.00000 0.00010 0.00010 1.21805 D15 -3.05276 0.00000 0.00000 0.00002 0.00002 -3.05274 D16 -0.90556 0.00000 0.00000 0.00006 0.00006 -0.90551 D17 -0.77191 0.00000 0.00000 0.00011 0.00011 -0.77180 D18 1.24056 0.00000 0.00000 0.00003 0.00003 1.24060 D19 -2.89543 0.00000 0.00000 0.00007 0.00007 -2.89536 D20 2.13166 0.00000 0.00000 0.00123 0.00123 2.13288 D21 -0.99379 0.00000 0.00000 0.00114 0.00114 -0.99265 D22 0.01103 0.00000 0.00000 0.00120 0.00120 0.01223 D23 -3.11442 0.00000 0.00000 0.00112 0.00112 -3.11330 D24 -2.01605 0.00000 0.00000 0.00124 0.00124 -2.01481 D25 1.14168 0.00000 0.00000 0.00116 0.00116 1.14284 D26 -3.13512 0.00000 0.00000 -0.00010 -0.00010 -3.13522 D27 0.00957 0.00000 0.00000 -0.00009 -0.00009 0.00949 D28 -0.01009 0.00000 0.00000 -0.00001 -0.00001 -0.01010 D29 3.13460 0.00000 0.00000 0.00000 0.00000 3.13460 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002865 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-1.304175D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP65|Freq|RB3LYP|6-31G(d)|C6H10|ALN09|06-D ec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||react_gauche||0,1|C,-2.0452668316,-1.0174362313,0.213261915 5|H,-2.9358207989,-1.6066278228,0.0120585486|H,-1.3531433829,-1.430335 3098,0.9425325767|C,-1.8312054469,0.1449252018,-0.405501761|C,-0.66734 34078,1.0875841199,-0.2155199889|H,-2.5769675402,0.4908978798,-1.12336 07648|C,0.5079574803,0.5815283477,0.6450160392|H,-0.2848256675,1.38047 43182,-1.2041594468|H,-1.0567957394,2.0173478418,0.2280643624|H,1.1528 732042,1.4326258508,0.8957924663|H,0.1119748781,0.2038518791,1.5993431 062|C,1.3372503457,-0.4819010731,-0.02662127|C,2.6475661314,-0.3888778 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 15:38:22 2013.