Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3628. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\ second approach\third approach 1st try.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.43316 0.00962 -0.2981 H -1.80629 0.00381 -1.30723 C -1.06952 1.2041 0.25515 H -0.85677 1.27326 1.30376 H -1.3428 2.12938 -0.21743 C -1.02384 -1.21208 0.25483 H -1.34687 -2.12776 -0.2068 H -0.89233 -1.27755 1.31895 C 1.43342 0.00843 0.29798 H 1.80724 0.00232 1.30685 C 1.0226 -1.21285 -0.25471 H 0.89023 -1.27818 -1.31873 H 1.34529 -2.1289 0.20641 C 1.07049 1.20324 -0.25508 H 1.34484 2.12825 0.21742 H 0.85746 1.27265 -1.30361 Add virtual bond connecting atoms C11 and C6 Dist= 3.99D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3657 estimate D2E/DX2 ! ! R3 R(1,6) 1.4021 estimate D2E/DX2 ! ! R4 R(3,4) 1.0722 estimate D2E/DX2 ! ! R5 R(3,5) 1.0743 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0751 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,11) 2.1089 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.4021 estimate D2E/DX2 ! ! R12 R(9,14) 1.3657 estimate D2E/DX2 ! ! R13 R(11,12) 1.0742 estimate D2E/DX2 ! ! R14 R(11,13) 1.0751 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.4915 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8018 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.6429 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.3608 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.4884 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.4804 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.1588 estimate D2E/DX2 ! ! A8 A(4,3,14) 91.9389 estimate D2E/DX2 ! ! A9 A(5,3,14) 98.381 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.0174 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.6524 estimate D2E/DX2 ! ! A12 A(1,6,11) 100.855 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.2184 estimate D2E/DX2 ! ! A14 A(7,6,11) 100.8074 estimate D2E/DX2 ! ! A15 A(8,6,11) 96.9224 estimate D2E/DX2 ! ! A16 A(10,9,11) 117.8064 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.4914 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.6389 estimate D2E/DX2 ! ! A19 A(6,11,9) 100.881 estimate D2E/DX2 ! ! A20 A(6,11,12) 96.8783 estimate D2E/DX2 ! ! A21 A(6,11,13) 100.8318 estimate D2E/DX2 ! ! A22 A(9,11,12) 118.6555 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.0235 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.2044 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.4926 estimate D2E/DX2 ! ! A26 A(3,14,15) 98.3987 estimate D2E/DX2 ! ! A27 A(3,14,16) 91.9202 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.4846 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.3619 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.1568 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 169.3655 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 12.9254 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -92.7271 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -27.3328 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 176.2271 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 70.5746 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -17.4912 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -164.3844 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 91.4561 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 179.0968 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 32.2035 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -71.9559 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -55.0326 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -178.0309 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 66.1905 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 66.1916 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -56.8066 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -172.5853 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -178.0261 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 58.9756 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -56.8031 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9731 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -66.0277 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 177.6426 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 177.6184 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.6176 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -59.7122 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -66.0309 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 172.9684 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.6386 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 91.4868 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -164.3892 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -17.5094 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -71.9273 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 32.1967 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 179.0765 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -92.7658 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 12.9149 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 169.3412 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 70.5388 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 176.2195 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -27.3543 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433158 0.009621 -0.298096 2 1 0 -1.806292 0.003807 -1.307235 3 6 0 -1.069520 1.204100 0.255154 4 1 0 -0.856770 1.273263 1.303764 5 1 0 -1.342798 2.129376 -0.217430 6 6 0 -1.023839 -1.212083 0.254828 7 1 0 -1.346875 -2.127764 -0.206803 8 1 0 -0.892332 -1.277547 1.318946 9 6 0 1.433421 0.008431 0.297976 10 1 0 1.807241 0.002315 1.306849 11 6 0 1.022604 -1.212851 -0.254711 12 1 0 0.890227 -1.278183 -1.318732 13 1 0 1.345287 -2.128901 0.206406 14 6 0 1.070495 1.203237 -0.255080 15 1 0 1.344837 2.128247 0.217421 16 1 0 0.857462 1.272655 -1.303606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075929 0.000000 3 C 1.365686 2.103472 0.000000 4 H 2.120135 3.054575 1.072208 0.000000 5 H 2.123213 2.433217 1.074314 1.811956 0.000000 6 C 1.402081 2.128536 2.416616 2.702800 3.389707 7 H 2.141073 2.442459 3.375151 3.753531 4.257155 8 H 2.136380 3.061701 2.705850 2.551103 3.764372 9 C 2.927897 3.615586 2.774198 2.802925 3.531493 10 H 3.616088 4.459939 3.290305 2.951656 4.095187 11 C 2.743555 3.254339 3.237067 3.484488 4.094753 12 H 2.845744 2.985774 3.532628 4.054549 4.220276 13 H 3.542253 4.095364 4.116135 4.198567 5.053549 14 C 2.773959 3.289615 2.200001 2.479768 2.585175 15 H 3.531515 4.094806 2.585458 2.599657 2.722587 16 H 2.802364 2.950521 2.479454 3.120412 2.599018 6 7 8 9 10 6 C 0.000000 7 H 1.075140 0.000000 8 H 1.074210 1.804824 0.000000 9 C 2.744019 3.542340 2.846971 0.000000 10 H 3.255230 4.095952 2.987623 1.075920 0.000000 11 C 2.108924 2.540431 2.479428 1.402057 2.128557 12 H 2.478731 2.638711 3.183530 2.136394 3.061743 13 H 2.540798 2.723688 2.639979 2.141107 2.442633 14 C 3.237285 4.116014 3.533346 1.365704 2.103481 15 H 4.095099 5.053603 4.221104 2.123195 2.433158 16 H 3.484527 4.198204 4.055007 2.120154 3.054557 11 12 13 14 15 11 C 0.000000 12 H 1.074213 0.000000 13 H 1.075128 1.804674 0.000000 14 C 2.416563 2.705790 3.375148 0.000000 15 H 3.389643 3.764333 4.257162 1.074320 0.000000 16 H 2.702812 2.551093 3.753490 1.072198 1.811932 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 -1.433158 -0.009621 0.298096 2 1 0 -1.806292 -0.003807 1.307235 3 6 0 -1.069520 -1.204100 -0.255154 4 1 0 -0.856770 -1.273263 -1.303764 5 1 0 -1.342798 -2.129376 0.217430 6 6 0 -1.023839 1.212083 -0.254828 7 1 0 -1.346875 2.127763 0.206803 8 1 0 -0.892332 1.277547 -1.318946 9 6 0 1.433421 -0.008431 -0.297976 10 1 0 1.807241 -0.002315 -1.306849 11 6 0 1.022604 1.212851 0.254711 12 1 0 0.890227 1.278183 1.318732 13 1 0 1.345287 2.128901 -0.206406 14 6 0 1.070495 -1.203237 0.255080 15 1 0 1.344837 -2.128247 -0.217421 16 1 0 0.857462 -1.272655 1.303606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5665110 3.7526830 2.3642675 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6877406134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618097324 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17327 -11.17270 -11.16684 -11.16614 -11.15237 Alpha occ. eigenvalues -- -11.15235 -1.09185 -1.03776 -0.94352 -0.87746 Alpha occ. eigenvalues -- -0.75944 -0.74721 -0.65337 -0.63543 -0.60384 Alpha occ. eigenvalues -- -0.57720 -0.52939 -0.51192 -0.50311 -0.49817 Alpha occ. eigenvalues -- -0.47973 -0.31080 -0.29857 Alpha virt. eigenvalues -- 0.16383 0.17063 0.28152 0.28809 0.31225 Alpha virt. eigenvalues -- 0.32429 0.32773 0.33019 0.37725 0.38118 Alpha virt. eigenvalues -- 0.38669 0.38774 0.41711 0.53624 0.53923 Alpha virt. eigenvalues -- 0.58063 0.58376 0.87702 0.87763 0.89091 Alpha virt. eigenvalues -- 0.93388 0.98021 0.99309 1.06526 1.07045 Alpha virt. eigenvalues -- 1.07163 1.08476 1.12618 1.12980 1.18862 Alpha virt. eigenvalues -- 1.24831 1.29633 1.30180 1.31839 1.33754 Alpha virt. eigenvalues -- 1.34670 1.38189 1.40422 1.41308 1.43427 Alpha virt. eigenvalues -- 1.46133 1.50361 1.60935 1.65204 1.65285 Alpha virt. eigenvalues -- 1.76170 1.88627 1.97858 2.25116 2.26755 Alpha virt. eigenvalues -- 2.68614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280644 0.406260 0.469719 -0.051708 -0.046699 0.409882 2 H 0.406260 0.465093 -0.042001 0.002236 -0.002201 -0.040356 3 C 0.469719 -0.042001 5.319787 0.399445 0.390518 -0.107200 4 H -0.051708 0.002236 0.399445 0.466857 -0.023560 0.000325 5 H -0.046699 -0.002201 0.390518 -0.023560 0.468947 0.003062 6 C 0.409882 -0.040356 -0.107200 0.000325 0.003062 5.316600 7 H -0.044843 -0.002188 0.003204 -0.000019 -0.000059 0.387789 8 H -0.050885 0.002183 0.000757 0.001814 -0.000022 0.394566 9 C -0.040604 0.000023 -0.037451 -0.004760 0.000566 -0.043811 10 H 0.000023 0.000004 0.000039 0.000309 -0.000008 0.000284 11 C -0.043870 0.000286 -0.016836 0.000348 0.000118 0.140240 12 H -0.003751 0.000277 0.000359 0.000001 -0.000006 -0.015273 13 H 0.000711 -0.000010 0.000150 -0.000007 0.000000 -0.009852 14 C -0.037479 0.000038 0.053373 -0.012442 -0.005235 -0.016831 15 H 0.000567 -0.000008 -0.005223 -0.000356 -0.000127 0.000118 16 H -0.004773 0.000311 -0.012462 0.000602 -0.000357 0.000347 7 8 9 10 11 12 1 C -0.044843 -0.050885 -0.040604 0.000023 -0.043870 -0.003751 2 H -0.002188 0.002183 0.000023 0.000004 0.000286 0.000277 3 C 0.003204 0.000757 -0.037451 0.000039 -0.016836 0.000359 4 H -0.000019 0.001814 -0.004760 0.000309 0.000348 0.000001 5 H -0.000059 -0.000022 0.000566 -0.000008 0.000118 -0.000006 6 C 0.387789 0.394566 -0.043811 0.000284 0.140240 -0.015273 7 H 0.474582 -0.023940 0.000711 -0.000010 -0.009869 -0.000255 8 H -0.023940 0.475004 -0.003735 0.000276 -0.015230 0.000644 9 C 0.000711 -0.003735 5.280543 0.406262 0.409896 -0.050886 10 H -0.000010 0.000276 0.406262 0.465075 -0.040350 0.002183 11 C -0.009869 -0.015230 0.409896 -0.040350 5.316588 0.394569 12 H -0.000255 0.000644 -0.050886 0.002183 0.394569 0.475075 13 H -0.000023 -0.000255 -0.044827 -0.002188 0.387794 -0.023957 14 C 0.000150 0.000358 0.469720 -0.041998 -0.107206 0.000759 15 H 0.000000 -0.000006 -0.046700 -0.002202 0.003063 -0.000022 16 H -0.000007 0.000001 -0.051706 0.002236 0.000325 0.001814 13 14 15 16 1 C 0.000711 -0.037479 0.000567 -0.004773 2 H -0.000010 0.000038 -0.000008 0.000311 3 C 0.000150 0.053373 -0.005223 -0.012462 4 H -0.000007 -0.012442 -0.000356 0.000602 5 H 0.000000 -0.005235 -0.000127 -0.000357 6 C -0.009852 -0.016831 0.000118 0.000347 7 H -0.000023 0.000150 0.000000 -0.000007 8 H -0.000255 0.000358 -0.000006 0.000001 9 C -0.044827 0.469720 -0.046700 -0.051706 10 H -0.002188 -0.041998 -0.002202 0.002236 11 C 0.387794 -0.107206 0.003063 0.000325 12 H -0.023957 0.000759 -0.000022 0.001814 13 H 0.474581 0.003204 -0.000059 -0.000019 14 C 0.003204 5.319787 0.390515 0.399453 15 H -0.000059 0.390515 0.468964 -0.023566 16 H -0.000019 0.399453 -0.023566 0.466880 Mulliken charges: 1 1 C -0.243194 2 H 0.210056 3 C -0.416177 4 H 0.220915 5 H 0.215062 6 C -0.419890 7 H 0.214777 8 H 0.218469 9 C -0.243241 10 H 0.210066 11 C -0.419867 12 H 0.218469 13 H 0.214758 14 C -0.416167 15 H 0.215041 16 H 0.220921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033138 3 C 0.019800 6 C 0.013357 9 C -0.033174 11 C 0.013360 14 C 0.019796 Electronic spatial extent (au): = 588.4041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0246 Z= 0.0001 Tot= 0.0246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0531 YY= -35.6579 ZZ= -36.6939 XY= -0.0040 XZ= -1.9536 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2514 YY= 3.1437 ZZ= 2.1077 XY= -0.0040 XZ= -1.9536 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0054 YYY= -0.8640 ZZZ= -0.0004 XYY= 0.0014 XXY= 0.7857 XXZ= -0.0063 XZZ= -0.0035 YZZ= -0.0895 YYZ= 0.0018 XYZ= 0.1799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.0541 YYYY= -308.2783 ZZZZ= -86.9727 XXXY= -0.0272 XXXZ= -13.5887 YYYX= -0.0058 YYYZ= -0.0024 ZZZX= -2.6703 ZZZY= -0.0019 XXYY= -115.2083 XXZZ= -77.4027 YYZZ= -68.8492 XXYZ= -0.0026 YYXZ= -4.1074 ZZXY= -0.0033 N-N= 2.286877406134D+02 E-N=-9.956669415632D+02 KE= 2.311401976762D+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 -0.000034266 -0.000054103 0.000022343 2 1 -0.000003040 0.000002346 -0.000004048 3 6 -0.003851849 0.000022443 0.000932201 4 1 -0.000008376 0.000005694 0.000009305 5 1 -0.000006410 -0.000001885 0.000004079 6 6 0.021885334 0.000054822 -0.005501137 7 1 0.000000337 -0.000010608 0.000003878 8 1 0.000027186 -0.000016866 0.000002560 9 6 -0.000005922 -0.000031833 -0.000010613 10 1 -0.000001615 -0.000003390 0.000009976 11 6 -0.021875538 0.000023019 0.005458599 12 1 0.000004699 -0.000000998 -0.000007289 13 1 -0.000012563 -0.000014312 0.000026631 14 6 0.003872629 0.000021923 -0.000928811 15 1 -0.000001128 -0.000000630 -0.000004487 16 1 0.000010524 0.000004379 -0.000013188 ------------------------------------------------------------------- Cartesian Forces: Max 0.021885334 RMS 0.004675167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020735122 RMS 0.002327776 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072126 RMS(Int)= 0.00013995 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433797 0.009588 -0.298004 2 1 0 -1.806883 0.003721 -1.307160 3 6 0 -1.070717 1.204135 0.255445 4 1 0 -0.858017 1.273284 1.304066 5 1 0 -1.344277 2.129373 -0.217049 6 6 0 -1.023952 -1.212034 0.254749 7 1 0 -1.346677 -2.127764 -0.207002 8 1 0 -0.892499 -1.277525 1.318872 9 6 0 1.434059 0.008397 0.297884 10 1 0 1.807832 0.002229 1.306774 11 6 0 1.022718 -1.212802 -0.254632 12 1 0 0.890394 -1.278161 -1.318658 13 1 0 1.345089 -2.128901 0.206605 14 6 0 1.071691 1.203271 -0.255371 15 1 0 1.346316 2.128243 0.217040 16 1 0 0.858708 1.272674 -1.303908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075929 0.000000 3 C 1.365678 2.103489 0.000000 4 H 2.120161 3.054610 1.072208 0.000000 5 H 2.123218 2.433257 1.074314 1.811941 0.000000 6 C 1.402095 2.128521 2.416622 2.702852 3.389720 7 H 2.141062 2.442411 3.375139 3.753564 4.257150 8 H 2.136341 3.061655 2.705785 2.551085 3.764320 9 C 2.929110 3.616614 2.775877 2.804630 3.533107 10 H 3.617116 4.460810 3.291795 2.953360 4.096654 11 C 2.744191 3.254903 3.237937 3.485302 4.095634 12 H 2.846383 2.986412 3.533490 4.055304 4.221207 13 H 3.542594 4.095667 4.116750 4.199161 5.054213 14 C 2.775638 3.291105 2.202464 2.482039 2.587670 15 H 3.533129 4.096272 2.587953 2.602242 2.725386 16 H 2.804070 2.952224 2.481725 3.122287 2.601603 6 7 8 9 10 6 C 0.000000 7 H 1.075140 0.000000 8 H 1.074210 1.804848 0.000000 9 C 2.744656 3.542681 2.847610 0.000000 10 H 3.255794 4.096256 2.988260 1.075920 0.000000 11 C 2.109107 2.540366 2.479548 1.402071 2.128543 12 H 2.478851 2.638577 3.183594 2.136355 3.061697 13 H 2.540732 2.723357 2.639844 2.141096 2.442584 14 C 3.238155 4.116629 3.534209 1.365696 2.103498 15 H 4.095979 5.054267 4.222035 2.123200 2.433198 16 H 3.485341 4.198798 4.055763 2.120180 3.054592 11 12 13 14 15 11 C 0.000000 12 H 1.074213 0.000000 13 H 1.075128 1.804698 0.000000 14 C 2.416569 2.705726 3.375135 0.000000 15 H 3.389656 3.764282 4.257157 1.074320 0.000000 16 H 2.702864 2.551075 3.753523 1.072198 1.811917 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 -1.433797 -0.009572 0.298004 2 1 0 -1.806883 -0.003704 1.307160 3 6 0 -1.070722 -1.204120 -0.255445 4 1 0 -0.858021 -1.273270 -1.304066 5 1 0 -1.344285 -2.129357 0.217049 6 6 0 -1.023948 1.212049 -0.254749 7 1 0 -1.346669 2.127780 0.207002 8 1 0 -0.892494 1.277539 -1.318872 9 6 0 1.434059 -0.008392 -0.297884 10 1 0 1.807832 -0.002225 -1.306774 11 6 0 1.022723 1.212809 0.254632 12 1 0 0.890398 1.278169 1.318658 13 1 0 1.345097 2.128907 -0.206605 14 6 0 1.071687 -1.203264 0.255371 15 1 0 1.346308 -2.128237 -0.217040 16 1 0 0.858703 -1.272667 1.303908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5664853 3.7490887 2.3628681 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6477495661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\second approach\third approach 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618107859 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110844 0.000204125 0.000013553 2 1 -0.000007339 0.000010312 -0.000002188 3 6 -0.003995379 -0.000095398 0.000862270 4 1 0.000079184 -0.000006393 -0.000010095 5 1 0.000031361 -0.000002590 -0.000014163 6 6 0.022080846 -0.000074389 -0.005464833 7 1 -0.000016091 -0.000011491 0.000017807 8 1 0.000013157 -0.000022459 0.000008433 9 6 -0.000150701 0.000226434 -0.000001859 10 1 0.000002667 0.000004566 0.000008131 11 6 -0.022071194 -0.000105970 0.005422401 12 1 0.000018718 -0.000006574 -0.000013182 13 1 0.000003843 -0.000015204 0.000012691 14 6 0.004016058 -0.000096020 -0.000858974 15 1 -0.000038832 -0.000001307 0.000013751 16 1 -0.000077140 -0.000007641 0.000006257 ------------------------------------------------------------------- Cartesian Forces: Max 0.022080846 RMS 0.004716378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020902362 RMS 0.002344008 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071588 RMS(Int)= 0.00014031 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432539 0.009587 -0.298188 2 1 0 -1.805717 0.003722 -1.307310 3 6 0 -1.069408 1.204134 0.255231 4 1 0 -0.856613 1.273283 1.303834 5 1 0 -1.343011 2.129372 -0.217238 6 6 0 -1.022645 -1.212035 0.254526 7 1 0 -1.345411 -2.127765 -0.207196 8 1 0 -0.891094 -1.277526 1.318636 9 6 0 1.432801 0.008398 0.298067 10 1 0 1.806665 0.002230 1.306924 11 6 0 1.021411 -1.212802 -0.254409 12 1 0 0.888989 -1.278161 -1.318423 13 1 0 1.343823 -2.128901 0.206799 14 6 0 1.070382 1.203271 -0.255157 15 1 0 1.345050 2.128243 0.217229 16 1 0 0.857304 1.272674 -1.303676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075929 0.000000 3 C 1.365679 2.103491 0.000000 4 H 2.120162 3.054612 1.072208 0.000000 5 H 2.123218 2.433257 1.074314 1.811941 0.000000 6 C 1.402094 2.128520 2.416622 2.702854 3.389720 7 H 2.141062 2.442411 3.375140 3.753566 4.257150 8 H 2.136339 3.061654 2.705783 2.551085 3.764318 9 C 2.926720 3.614589 2.773566 2.802306 3.531176 10 H 3.615090 4.459094 3.289746 2.951040 4.094906 11 C 2.741901 3.252873 3.236176 3.483635 4.094142 12 H 2.844058 2.984089 3.531783 4.053791 4.219681 13 H 3.540668 4.093923 4.115234 4.197649 5.052898 14 C 2.773327 3.289056 2.199818 2.479650 2.585259 15 H 3.531197 4.094525 2.585542 2.599805 2.722945 16 H 2.801745 2.949904 2.479336 3.120355 2.599166 6 7 8 9 10 6 C 0.000000 7 H 1.075140 0.000000 8 H 1.074210 1.804847 0.000000 9 C 2.742365 3.540755 2.845285 0.000000 10 H 3.253764 4.094511 2.985936 1.075920 0.000000 11 C 2.106461 2.537959 2.477163 1.402070 2.128541 12 H 2.476466 2.636133 3.181631 2.136353 3.061695 13 H 2.538325 2.720914 2.637400 2.141096 2.442585 14 C 3.236394 4.115114 3.532502 1.365697 2.103499 15 H 4.094487 5.052952 4.220509 2.123200 2.433198 16 H 3.483674 4.197286 4.054249 2.120182 3.054594 11 12 13 14 15 11 C 0.000000 12 H 1.074213 0.000000 13 H 1.075128 1.804698 0.000000 14 C 2.416569 2.705724 3.375136 0.000000 15 H 3.389656 3.764280 4.257157 1.074320 0.000000 16 H 2.702866 2.551075 3.753525 1.072198 1.811917 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 -1.432539 -0.009581 0.298188 2 1 0 -1.805717 -0.003717 1.307310 3 6 0 -1.069404 -1.204127 -0.255231 4 1 0 -0.856609 -1.273275 -1.303834 5 1 0 -1.343004 -2.129366 0.217238 6 6 0 -1.022649 1.212043 -0.254526 7 1 0 -1.345418 2.127772 0.207196 8 1 0 -0.891098 1.277534 -1.318636 9 6 0 1.432801 -0.008382 -0.298067 10 1 0 1.806665 -0.002214 -1.306924 11 6 0 1.021407 1.212816 0.254409 12 1 0 0.888985 1.278175 1.318423 13 1 0 1.343817 2.128916 -0.206799 14 6 0 1.070386 -1.203257 0.255157 15 1 0 1.345056 -2.128228 -0.217229 16 1 0 0.857308 -1.272661 1.303676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5666247 3.7561730 2.3656426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7282351825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\second approach\third approach 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000026 -0.000003 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618200782 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169845 0.000220910 0.000025000 2 1 -0.000001993 0.000011087 -0.000005221 3 6 -0.004054912 -0.000114311 0.000893787 4 1 0.000005429 0.000003213 0.000002405 5 1 0.000008096 -0.000001591 -0.000007272 6 6 0.022085324 -0.000075488 -0.005439356 7 1 -0.000052410 -0.000011493 0.000027765 8 1 -0.000060539 -0.000030363 0.000022359 9 6 0.000129800 0.000242976 -0.000013293 10 1 -0.000002662 0.000005344 0.000011160 11 6 -0.022075664 -0.000107114 0.005397015 12 1 0.000092559 -0.000014570 -0.000027190 13 1 0.000040110 -0.000015235 0.000002723 14 6 0.004075596 -0.000114965 -0.000890474 15 1 -0.000015598 -0.000000326 0.000006868 16 1 -0.000003292 0.000001925 -0.000006277 ------------------------------------------------------------------- Cartesian Forces: Max 0.022085324 RMS 0.004718479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020647865 RMS 0.002321767 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04563 0.00792 0.01567 0.01878 0.02340 Eigenvalues --- 0.02396 0.03507 0.04638 0.05945 0.06197 Eigenvalues --- 0.06275 0.06346 0.06809 0.07229 0.07257 Eigenvalues --- 0.07856 0.07867 0.08086 0.08412 0.08584 Eigenvalues --- 0.09009 0.09536 0.11263 0.14111 0.15085 Eigenvalues --- 0.15405 0.16922 0.22057 0.36491 0.36492 Eigenvalues --- 0.36588 0.36590 0.36689 0.36690 0.36703 Eigenvalues --- 0.36705 0.36953 0.36954 0.42705 0.45112 Eigenvalues --- 0.50075 0.51205 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A12 1 -0.65482 0.56628 -0.11094 -0.11094 0.11000 A19 R3 R11 D10 D36 1 0.10997 0.09760 0.09759 -0.09709 -0.09705 RFO step: Lambda0=5.656832969D-03 Lambda=-4.18600953D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.02140451 RMS(Int)= 0.00854805 Iteration 2 RMS(Cart)= 0.01185981 RMS(Int)= 0.00042009 Iteration 3 RMS(Cart)= 0.00002880 RMS(Int)= 0.00041975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.00000 0.00000 0.00006 0.00006 2.03327 R2 2.58077 -0.00005 0.00000 0.02078 0.02075 2.60152 R3 2.64955 0.00010 0.00000 -0.02017 -0.02013 2.62942 R4 2.02618 0.00001 0.00000 0.00040 0.00040 2.02658 R5 2.03016 0.00000 0.00000 0.00036 0.00036 2.03052 R6 4.15740 0.00217 0.00000 -0.28285 -0.28286 3.87454 R7 2.03172 0.00001 0.00000 0.00007 0.00007 2.03179 R8 2.02996 0.00001 0.00000 -0.00071 -0.00071 2.02925 R9 3.98529 -0.02074 0.00000 -0.00515 -0.00514 3.98015 R10 2.03319 0.00001 0.00000 0.00007 0.00007 2.03326 R11 2.64950 0.00012 0.00000 -0.02013 -0.02010 2.62940 R12 2.58081 -0.00005 0.00000 0.02078 0.02075 2.60156 R13 2.02997 0.00001 0.00000 -0.00071 -0.00071 2.02925 R14 2.03170 0.00002 0.00000 0.00009 0.00009 2.03179 R15 2.03017 0.00000 0.00000 0.00036 0.00036 2.03053 R16 2.02616 0.00001 0.00000 0.00041 0.00041 2.02657 A1 2.06807 0.00022 0.00000 0.00271 0.00261 2.07067 A2 2.05603 -0.00023 0.00000 0.00140 0.00132 2.05735 A3 2.12307 0.00000 0.00000 -0.01288 -0.01327 2.10980 A4 2.10069 0.00031 0.00000 -0.01155 -0.01367 2.08702 A5 2.10292 0.00010 0.00000 -0.01035 -0.01123 2.09169 A6 1.73626 -0.00232 0.00000 0.04161 0.04179 1.77805 A7 2.00990 -0.00014 0.00000 -0.01085 -0.01178 1.99812 A8 1.60464 0.00026 0.00000 0.03802 0.03818 1.64282 A9 1.71707 0.00148 0.00000 0.00257 0.00267 1.71975 A10 2.07725 -0.00019 0.00000 0.00150 0.00150 2.07875 A11 2.07088 -0.00045 0.00000 0.00475 0.00457 2.07544 A12 1.76025 0.00238 0.00000 -0.00908 -0.00887 1.75138 A13 1.99349 0.00021 0.00000 0.00240 0.00241 1.99589 A14 1.75942 -0.00142 0.00000 0.00508 0.00501 1.76443 A15 1.69161 -0.00029 0.00000 -0.01149 -0.01154 1.68007 A16 2.05611 -0.00024 0.00000 0.00137 0.00130 2.05741 A17 2.06807 0.00022 0.00000 0.00272 0.00261 2.07068 A18 2.12300 0.00002 0.00000 -0.01284 -0.01323 2.10977 A19 1.76071 0.00234 0.00000 -0.00928 -0.00907 1.75163 A20 1.69084 -0.00025 0.00000 -0.01121 -0.01126 1.67959 A21 1.75985 -0.00142 0.00000 0.00495 0.00488 1.76473 A22 2.07093 -0.00046 0.00000 0.00473 0.00455 2.07548 A23 2.07735 -0.00019 0.00000 0.00145 0.00145 2.07880 A24 1.99324 0.00022 0.00000 0.00251 0.00251 1.99576 A25 1.73647 -0.00234 0.00000 0.04152 0.04170 1.77817 A26 1.71738 0.00147 0.00000 0.00245 0.00256 1.71994 A27 1.60431 0.00029 0.00000 0.03816 0.03833 1.64264 A28 2.10285 0.00011 0.00000 -0.01033 -0.01121 2.09164 A29 2.10071 0.00031 0.00000 -0.01155 -0.01367 2.08704 A30 2.00986 -0.00014 0.00000 -0.01086 -0.01178 1.99808 D1 2.95599 0.00012 0.00000 -0.04583 -0.04543 2.91055 D2 0.22559 -0.00062 0.00000 0.04893 0.04866 0.27425 D3 -1.61839 -0.00092 0.00000 0.02194 0.02189 -1.59650 D4 -0.47705 0.00006 0.00000 -0.08015 -0.07970 -0.55674 D5 3.07574 -0.00068 0.00000 0.01461 0.01439 3.09014 D6 1.23176 -0.00097 0.00000 -0.01239 -0.01237 1.21939 D7 -0.30528 -0.00064 0.00000 0.00625 0.00626 -0.29902 D8 -2.86905 0.00008 0.00000 -0.01055 -0.01051 -2.87956 D9 1.59621 -0.00088 0.00000 0.00706 0.00711 1.60332 D10 3.12583 -0.00066 0.00000 0.04012 0.04004 -3.11731 D11 0.56206 0.00007 0.00000 0.02331 0.02327 0.58533 D12 -1.25587 -0.00090 0.00000 0.04093 0.04090 -1.21497 D13 -0.96050 -0.00023 0.00000 -0.00023 -0.00077 -0.96127 D14 -3.10722 -0.00011 0.00000 -0.00190 -0.00223 -3.10945 D15 1.15524 -0.00018 0.00000 0.00199 0.00215 1.15739 D16 1.15526 -0.00018 0.00000 0.00198 0.00214 1.15740 D17 -0.99146 -0.00007 0.00000 0.00032 0.00068 -0.99078 D18 -3.01218 -0.00013 0.00000 0.00420 0.00506 -3.00712 D19 -3.10714 -0.00012 0.00000 -0.00192 -0.00225 -3.10940 D20 1.02932 0.00000 0.00000 -0.00358 -0.00371 1.02561 D21 -0.99140 -0.00007 0.00000 0.00030 0.00067 -0.99073 D22 0.95946 -0.00017 0.00000 0.00370 0.00368 0.96314 D23 -1.15240 -0.00022 0.00000 0.00444 0.00439 -1.14801 D24 3.10045 -0.00006 0.00000 0.00375 0.00375 3.10419 D25 3.10003 -0.00005 0.00000 0.00392 0.00392 3.10395 D26 0.98816 -0.00009 0.00000 0.00467 0.00463 0.99280 D27 -1.04217 0.00007 0.00000 0.00397 0.00399 -1.03818 D28 -1.15246 -0.00023 0.00000 0.00446 0.00441 -1.14805 D29 3.01887 -0.00028 0.00000 0.00521 0.00512 3.02398 D30 0.98853 -0.00011 0.00000 0.00451 0.00448 0.99301 D31 1.59675 -0.00089 0.00000 0.00693 0.00698 1.60373 D32 -2.86913 0.00010 0.00000 -0.01047 -0.01043 -2.87957 D33 -0.30560 -0.00062 0.00000 0.00643 0.00644 -0.29916 D34 -1.25537 -0.00091 0.00000 0.04073 0.04070 -1.21467 D35 0.56194 0.00007 0.00000 0.02333 0.02328 0.58522 D36 3.12548 -0.00064 0.00000 0.04023 0.04016 -3.11755 D37 -1.61907 -0.00090 0.00000 0.02213 0.02208 -1.59699 D38 0.22541 -0.00063 0.00000 0.04892 0.04865 0.27406 D39 2.95556 0.00012 0.00000 -0.04575 -0.04536 2.91020 D40 1.23113 -0.00095 0.00000 -0.01214 -0.01212 1.21901 D41 3.07561 -0.00068 0.00000 0.01466 0.01445 3.09006 D42 -0.47742 0.00007 0.00000 -0.08002 -0.07956 -0.55698 Item Value Threshold Converged? Maximum Force 0.020735 0.000450 NO RMS Force 0.002328 0.000300 NO Maximum Displacement 0.138266 0.001800 NO RMS Displacement 0.032153 0.001200 NO Predicted change in Energy= 6.831736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417688 0.005863 -0.300315 2 1 0 -1.793259 -0.000562 -1.308579 3 6 0 -0.996353 1.200229 0.239294 4 1 0 -0.822281 1.271975 1.295058 5 1 0 -1.272699 2.126279 -0.230415 6 6 0 -1.022474 -1.207421 0.254498 7 1 0 -1.350116 -2.123323 -0.203516 8 1 0 -0.878641 -1.270226 1.316799 9 6 0 1.417829 0.004656 0.300218 10 1 0 1.793874 -0.002091 1.308297 11 6 0 1.021309 -1.208250 -0.254469 12 1 0 0.876906 -1.270913 -1.316704 13 1 0 1.348454 -2.124489 0.203228 14 6 0 0.997340 1.199412 -0.239236 15 1 0 1.274651 2.125192 0.230447 16 1 0 0.823137 1.271393 -1.294956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075960 0.000000 3 C 1.376667 2.114916 0.000000 4 H 2.121972 3.056317 1.072421 0.000000 5 H 2.126517 2.440671 1.074506 1.805486 0.000000 6 C 1.391427 2.119864 2.407839 2.696339 3.378063 7 H 2.132456 2.433855 3.371532 3.748651 4.250393 8 H 2.129327 3.056334 2.697781 2.542918 3.753052 9 C 2.898413 3.591565 2.694695 2.759329 3.467246 10 H 3.591911 4.440221 3.220824 2.909928 4.037507 11 C 2.724863 3.239050 3.180493 3.457076 4.047485 12 H 2.815736 2.956964 3.469405 4.021793 4.164342 13 H 3.527534 4.082521 4.068559 4.176140 5.012736 14 C 2.694560 3.220384 2.050318 2.381249 2.451987 15 H 3.467269 4.037265 2.452161 2.501699 2.588704 16 H 2.759017 2.909224 2.381078 3.068480 2.501321 6 7 8 9 10 6 C 0.000000 7 H 1.075176 0.000000 8 H 1.073832 1.805941 0.000000 9 C 2.725123 3.527543 2.816475 0.000000 10 H 3.239618 4.082876 2.958137 1.075955 0.000000 11 C 2.106204 2.542363 2.466279 1.391419 2.119885 12 H 2.465836 2.631618 3.165009 2.129345 3.056365 13 H 2.542625 2.729051 2.632443 2.132481 2.433958 14 C 3.180607 4.068463 3.469822 1.376685 2.114931 15 H 4.047674 5.012745 4.164816 2.126510 2.440632 16 H 3.457109 4.175927 4.022082 2.121994 3.056307 11 12 13 14 15 11 C 0.000000 12 H 1.073835 0.000000 13 H 1.075176 1.805863 0.000000 14 C 2.407829 2.697767 3.371553 0.000000 15 H 3.378042 3.753054 4.250409 1.074511 0.000000 16 H 2.696389 2.542968 3.748670 1.072414 1.805462 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 -1.420586 -0.006382 0.286268 2 1 0 -1.806111 0.000086 1.290767 3 6 0 -0.994041 -1.200790 -0.249138 4 1 0 -0.809540 -1.272560 -1.303128 5 1 0 -1.275103 -2.126812 0.217821 6 6 0 -1.019793 1.206862 -0.264617 7 1 0 -1.351868 2.122798 0.190127 8 1 0 -0.865454 1.269646 -1.325444 9 6 0 1.420733 -0.005434 -0.286187 10 1 0 1.806732 0.001270 -1.290496 11 6 0 1.018855 1.207512 0.264542 12 1 0 0.863957 1.270197 1.325296 13 1 0 1.350593 2.123718 -0.189903 14 6 0 0.994821 -1.200148 0.249090 15 1 0 1.276681 -2.125957 -0.217821 16 1 0 0.810177 -1.272105 1.303035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991780 3.9145874 2.4323753 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7373565448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\second approach\third approach 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000001 0.004574 0.000045 Ang= 0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618081450 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001341849 -0.012703915 -0.000894254 2 1 0.000090059 0.000560409 0.000027083 3 6 0.007474152 0.007760625 0.002620826 4 1 -0.002805750 0.000183854 0.001300646 5 1 -0.002116875 0.000346926 0.000611134 6 6 0.002322548 0.004637547 -0.003867430 7 1 0.001250791 -0.000437450 -0.000245473 8 1 0.001603100 -0.000345956 -0.000341437 9 6 0.001309243 -0.012689153 0.000894954 10 1 -0.000094509 0.000556681 -0.000022808 11 6 -0.002312210 0.004614968 0.003843281 12 1 -0.001582294 -0.000335581 0.000340409 13 1 -0.001261224 -0.000434813 0.000262011 14 6 -0.007453385 0.007761952 -0.002613524 15 1 0.002109753 0.000344691 -0.000610131 16 1 0.002808450 0.000179215 -0.001305287 ------------------------------------------------------------------- Cartesian Forces: Max 0.012703915 RMS 0.003806152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008959023 RMS 0.001912385 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06281 0.00806 0.01600 0.02182 0.02351 Eigenvalues --- 0.02430 0.03524 0.04572 0.06010 0.06149 Eigenvalues --- 0.06178 0.06334 0.06974 0.07113 0.07291 Eigenvalues --- 0.07825 0.07844 0.08169 0.08317 0.08564 Eigenvalues --- 0.09133 0.09575 0.11373 0.14305 0.14899 Eigenvalues --- 0.15257 0.16933 0.22068 0.36491 0.36492 Eigenvalues --- 0.36588 0.36590 0.36689 0.36690 0.36703 Eigenvalues --- 0.36705 0.36952 0.36953 0.42641 0.44920 Eigenvalues --- 0.50075 0.50948 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R11 R2 1 -0.58704 0.58511 0.11071 0.11069 -0.11058 R12 D42 D4 D2 D38 1 -0.11056 0.10887 0.10885 -0.10788 -0.10780 RFO step: Lambda0=3.757586225D-07 Lambda=-2.34368149D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02515398 RMS(Int)= 0.00043285 Iteration 2 RMS(Cart)= 0.00033280 RMS(Int)= 0.00030769 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00030769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 -0.00006 0.00000 -0.00016 -0.00016 2.03311 R2 2.60152 0.00896 0.00000 0.02086 0.02081 2.62233 R3 2.62942 -0.00439 0.00000 -0.00503 -0.00498 2.62443 R4 2.02658 0.00084 0.00000 0.00297 0.00297 2.02955 R5 2.03052 0.00058 0.00000 0.00248 0.00248 2.03301 R6 3.87454 0.00067 0.00000 -0.07953 -0.07960 3.79494 R7 2.03179 0.00010 0.00000 0.00096 0.00096 2.03275 R8 2.02925 -0.00010 0.00000 0.00028 0.00028 2.02953 R9 3.98015 -0.00717 0.00000 -0.15579 -0.15572 3.82443 R10 2.03326 -0.00006 0.00000 -0.00016 -0.00016 2.03310 R11 2.62940 -0.00438 0.00000 -0.00502 -0.00497 2.62443 R12 2.60156 0.00895 0.00000 0.02084 0.02079 2.62234 R13 2.02925 -0.00010 0.00000 0.00028 0.00028 2.02953 R14 2.03179 0.00010 0.00000 0.00096 0.00096 2.03275 R15 2.03053 0.00057 0.00000 0.00248 0.00248 2.03301 R16 2.02657 0.00084 0.00000 0.00299 0.00299 2.02955 A1 2.07067 -0.00081 0.00000 -0.00706 -0.00708 2.06359 A2 2.05735 0.00042 0.00000 0.00345 0.00340 2.06076 A3 2.10980 0.00042 0.00000 -0.00414 -0.00443 2.10537 A4 2.08702 -0.00081 0.00000 -0.01270 -0.01349 2.07353 A5 2.09169 0.00015 0.00000 -0.01080 -0.01133 2.08036 A6 1.77805 -0.00206 0.00000 0.00216 0.00217 1.78022 A7 1.99812 -0.00043 0.00000 -0.01198 -0.01354 1.98458 A8 1.64282 0.00286 0.00000 0.04128 0.04138 1.68420 A9 1.71975 0.00163 0.00000 0.03126 0.03132 1.75107 A10 2.07875 0.00016 0.00000 0.00034 0.00036 2.07910 A11 2.07544 0.00036 0.00000 0.00000 -0.00007 2.07537 A12 1.75138 0.00168 0.00000 0.02184 0.02194 1.77332 A13 1.99589 0.00013 0.00000 -0.00579 -0.00582 1.99007 A14 1.76443 -0.00126 0.00000 -0.00976 -0.00983 1.75460 A15 1.68007 -0.00173 0.00000 -0.00301 -0.00311 1.67696 A16 2.05741 0.00041 0.00000 0.00341 0.00337 2.06078 A17 2.07068 -0.00081 0.00000 -0.00706 -0.00707 2.06361 A18 2.10977 0.00043 0.00000 -0.00411 -0.00440 2.10538 A19 1.75163 0.00166 0.00000 0.02163 0.02173 1.77336 A20 1.67959 -0.00171 0.00000 -0.00263 -0.00273 1.67686 A21 1.76473 -0.00126 0.00000 -0.00996 -0.01002 1.75470 A22 2.07548 0.00035 0.00000 -0.00003 -0.00010 2.07538 A23 2.07880 0.00016 0.00000 0.00027 0.00030 2.07909 A24 1.99576 0.00013 0.00000 -0.00568 -0.00571 1.99005 A25 1.77817 -0.00207 0.00000 0.00207 0.00207 1.78024 A26 1.71994 0.00162 0.00000 0.03112 0.03118 1.75112 A27 1.64264 0.00287 0.00000 0.04142 0.04152 1.68416 A28 2.09164 0.00015 0.00000 -0.01078 -0.01131 2.08033 A29 2.08704 -0.00081 0.00000 -0.01270 -0.01349 2.07355 A30 1.99808 -0.00043 0.00000 -0.01196 -0.01352 1.98456 D1 2.91055 -0.00139 0.00000 -0.04345 -0.04316 2.86739 D2 0.27425 0.00115 0.00000 0.03836 0.03805 0.31230 D3 -1.59650 0.00048 0.00000 0.00308 0.00303 -1.59347 D4 -0.55674 -0.00120 0.00000 -0.06982 -0.06944 -0.62619 D5 3.09014 0.00133 0.00000 0.01198 0.01177 3.10190 D6 1.21939 0.00066 0.00000 -0.02329 -0.02325 1.19614 D7 -0.29902 0.00060 0.00000 -0.01065 -0.01071 -0.30973 D8 -2.87956 -0.00068 0.00000 0.00166 0.00166 -2.87790 D9 1.60332 0.00024 0.00000 -0.00808 -0.00809 1.59524 D10 -3.11731 0.00064 0.00000 0.01741 0.01742 -3.09990 D11 0.58533 -0.00064 0.00000 0.02973 0.02980 0.61512 D12 -1.21497 0.00027 0.00000 0.01998 0.02004 -1.19493 D13 -0.96127 0.00057 0.00000 0.00460 0.00467 -0.95661 D14 -3.10945 0.00050 0.00000 0.00462 0.00489 -3.10456 D15 1.15739 0.00011 0.00000 0.00381 0.00364 1.16103 D16 1.15740 0.00011 0.00000 0.00379 0.00361 1.16101 D17 -0.99078 0.00004 0.00000 0.00380 0.00384 -0.98694 D18 -3.00712 -0.00034 0.00000 0.00299 0.00259 -3.00453 D19 -3.10940 0.00049 0.00000 0.00456 0.00484 -3.10456 D20 1.02561 0.00042 0.00000 0.00458 0.00507 1.03068 D21 -0.99073 0.00004 0.00000 0.00377 0.00381 -0.98692 D22 0.96314 -0.00002 0.00000 -0.00432 -0.00430 0.95883 D23 -1.14801 -0.00030 0.00000 -0.00868 -0.00868 -1.15669 D24 3.10419 0.00030 0.00000 0.00014 0.00013 3.10432 D25 3.10395 0.00031 0.00000 0.00034 0.00033 3.10428 D26 0.99280 0.00003 0.00000 -0.00403 -0.00405 0.98875 D27 -1.03818 0.00063 0.00000 0.00480 0.00476 -1.03342 D28 -1.14805 -0.00030 0.00000 -0.00866 -0.00866 -1.15671 D29 3.02398 -0.00059 0.00000 -0.01303 -0.01303 3.01095 D30 0.99301 0.00002 0.00000 -0.00421 -0.00423 0.98878 D31 1.60373 0.00023 0.00000 -0.00830 -0.00831 1.59542 D32 -2.87957 -0.00067 0.00000 0.00176 0.00176 -2.87780 D33 -0.29916 0.00061 0.00000 -0.01048 -0.01054 -0.30970 D34 -1.21467 0.00026 0.00000 0.01975 0.01981 -1.19485 D35 0.58522 -0.00064 0.00000 0.02982 0.02988 0.61511 D36 -3.11755 0.00064 0.00000 0.01758 0.01758 -3.09998 D37 -1.59699 0.00049 0.00000 0.00338 0.00333 -1.59366 D38 0.27406 0.00114 0.00000 0.03842 0.03812 0.31217 D39 2.91020 -0.00139 0.00000 -0.04327 -0.04299 2.86722 D40 1.21901 0.00068 0.00000 -0.02299 -0.02295 1.19606 D41 3.09006 0.00133 0.00000 0.01205 0.01184 3.10190 D42 -0.55698 -0.00120 0.00000 -0.06964 -0.06926 -0.62625 Item Value Threshold Converged? Maximum Force 0.008959 0.000450 NO RMS Force 0.001912 0.000300 NO Maximum Displacement 0.095832 0.001800 NO RMS Displacement 0.025153 0.001200 NO Predicted change in Energy=-1.236925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404144 0.000857 -0.299223 2 1 0 -1.781584 -0.000814 -1.306715 3 6 0 -0.974743 1.205687 0.238968 4 1 0 -0.839400 1.278658 1.301898 5 1 0 -1.285825 2.126764 -0.221721 6 6 0 -0.982858 -1.206370 0.242864 7 1 0 -1.299526 -2.125714 -0.217160 8 1 0 -0.837566 -1.276161 1.304682 9 6 0 1.404153 -0.000377 0.299165 10 1 0 1.781776 -0.002413 1.306586 11 6 0 0.981772 -1.207214 -0.242931 12 1 0 0.836311 -1.276842 -1.304736 13 1 0 1.297742 -2.126849 0.216996 14 6 0 0.975756 1.204856 -0.238943 15 1 0 1.287690 2.125630 0.221783 16 1 0 0.840435 1.278025 -1.301862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.387678 2.120324 0.000000 4 H 2.124923 3.054443 1.073994 0.000000 5 H 2.130607 2.439175 1.075820 1.799999 0.000000 6 C 1.388790 2.119557 2.412074 2.705088 3.378966 7 H 2.130724 2.436126 3.378131 3.756196 4.252503 8 H 2.127039 3.055662 2.704465 2.554821 3.756427 9 C 2.871341 3.567600 2.667837 2.770367 3.468722 10 H 3.567733 4.418923 3.193385 2.917487 4.034761 11 C 2.674920 3.197370 3.143607 3.447133 4.032104 12 H 2.768250 2.912323 3.438879 4.016607 4.154626 13 H 3.477614 4.040293 4.033666 4.164357 4.996050 14 C 2.667802 3.193228 2.008194 2.382106 2.442327 15 H 3.468728 4.034663 2.442374 2.531506 2.611451 16 H 2.770302 2.917265 2.382070 3.098615 2.531412 6 7 8 9 10 6 C 0.000000 7 H 1.075683 0.000000 8 H 1.073982 1.803095 0.000000 9 C 2.674960 3.477575 2.768391 0.000000 10 H 3.197533 4.040375 2.912626 1.075872 0.000000 11 C 2.023801 2.459395 2.389529 1.388787 2.119565 12 H 2.389437 2.542677 3.100150 2.127042 3.055663 13 H 2.459489 2.633304 2.542886 2.130718 2.436129 14 C 3.143616 4.033619 3.438947 1.387685 2.120337 15 H 4.032128 4.996027 4.154704 2.130600 2.439157 16 H 3.447143 4.164306 4.016668 2.124941 3.054447 11 12 13 14 15 11 C 0.000000 12 H 1.073982 0.000000 13 H 1.075685 1.803081 0.000000 14 C 2.412081 2.704475 3.378138 0.000000 15 H 3.378963 3.756436 4.252494 1.075823 0.000000 16 H 2.705129 2.554871 3.756225 1.073994 1.799990 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 -1.408783 -0.000602 0.276502 2 1 0 -1.802435 0.001245 1.277771 3 6 0 -0.971247 -1.205619 -0.254672 4 1 0 -0.818797 -1.278666 -1.315278 5 1 0 -1.290104 -2.126559 0.200948 6 6 0 -0.978306 1.206442 -0.258730 7 1 0 -1.301979 2.125925 0.196111 8 1 0 -0.815866 1.276152 -1.318066 9 6 0 1.408806 -0.000535 -0.276481 10 1 0 1.802641 0.001327 -1.277676 11 6 0 0.978227 1.206487 0.258711 12 1 0 0.815676 1.276195 1.318029 13 1 0 1.301958 2.125983 -0.196068 14 6 0 0.971284 -1.205580 0.254658 15 1 0 1.290234 -2.126492 -0.200960 16 1 0 0.818794 -1.278672 1.315256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927933 4.0530434 2.4786367 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0165297889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\second approach\third approach 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000001 0.003159 0.000159 Ang= 0.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619296459 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001866594 -0.003409758 -0.001038878 2 1 0.000047692 0.000117350 -0.000074341 3 6 0.001884388 0.002120469 0.001215773 4 1 -0.000315396 0.000067370 0.000371722 5 1 -0.000663476 -0.000129068 -0.000107993 6 6 -0.000896959 0.001573400 0.000094140 7 1 -0.000088842 -0.000085687 0.000033582 8 1 -0.000368296 -0.000253935 0.000120147 9 6 0.001864265 -0.003404058 0.001033599 10 1 -0.000052632 0.000117187 0.000076585 11 6 0.000901549 0.001569453 -0.000097229 12 1 0.000371666 -0.000252615 -0.000121166 13 1 0.000083364 -0.000085328 -0.000030803 14 6 -0.001877272 0.002120258 -0.001211179 15 1 0.000661234 -0.000129811 0.000107928 16 1 0.000315307 0.000064773 -0.000371887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409758 RMS 0.001116475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002634853 RMS 0.000514209 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06582 0.00821 0.01594 0.02303 0.02357 Eigenvalues --- 0.02518 0.03512 0.04520 0.05968 0.06133 Eigenvalues --- 0.06239 0.06420 0.07044 0.07111 0.07298 Eigenvalues --- 0.07776 0.07965 0.08040 0.08441 0.08494 Eigenvalues --- 0.09236 0.09762 0.11495 0.14546 0.14767 Eigenvalues --- 0.15136 0.16976 0.22074 0.36491 0.36492 Eigenvalues --- 0.36588 0.36590 0.36689 0.36690 0.36703 Eigenvalues --- 0.36705 0.36951 0.36953 0.42588 0.44833 Eigenvalues --- 0.50046 0.50811 Eigenvectors required to have negative eigenvalues: R6 R9 D4 D42 D2 1 0.60500 -0.55158 0.12731 0.12727 -0.11737 D38 R2 R12 R3 R11 1 -0.11733 -0.11688 -0.11684 0.11169 0.11166 RFO step: Lambda0=3.711487043D-05 Lambda=-8.49416218D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00457205 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00005 0.00000 0.00015 0.00015 2.03326 R2 2.62233 0.00263 0.00000 0.00206 0.00206 2.62439 R3 2.62443 -0.00093 0.00000 0.00063 0.00063 2.62506 R4 2.02955 0.00033 0.00000 0.00071 0.00071 2.03027 R5 2.03301 0.00013 0.00000 0.00023 0.00023 2.03324 R6 3.79494 0.00077 0.00000 0.02412 0.02411 3.81905 R7 2.03275 0.00009 0.00000 0.00023 0.00023 2.03298 R8 2.02953 0.00009 0.00000 0.00034 0.00034 2.02988 R9 3.82443 0.00158 0.00000 -0.00609 -0.00609 3.81834 R10 2.03310 0.00005 0.00000 0.00015 0.00015 2.03325 R11 2.62443 -0.00092 0.00000 0.00064 0.00064 2.62506 R12 2.62234 0.00263 0.00000 0.00205 0.00205 2.62440 R13 2.02953 0.00009 0.00000 0.00035 0.00035 2.02988 R14 2.03275 0.00008 0.00000 0.00023 0.00023 2.03298 R15 2.03301 0.00013 0.00000 0.00023 0.00023 2.03324 R16 2.02955 0.00033 0.00000 0.00071 0.00071 2.03026 A1 2.06359 -0.00005 0.00000 -0.00007 -0.00007 2.06352 A2 2.06076 0.00038 0.00000 0.00151 0.00151 2.06227 A3 2.10537 -0.00039 0.00000 -0.00238 -0.00239 2.10299 A4 2.07353 -0.00001 0.00000 0.00179 0.00179 2.07532 A5 2.08036 -0.00033 0.00000 -0.00327 -0.00326 2.07709 A6 1.78022 -0.00006 0.00000 -0.00207 -0.00206 1.77815 A7 1.98458 0.00003 0.00000 0.00132 0.00132 1.98590 A8 1.68420 0.00034 0.00000 -0.00121 -0.00121 1.68299 A9 1.75107 0.00030 0.00000 0.00384 0.00384 1.75491 A10 2.07910 -0.00031 0.00000 -0.00231 -0.00232 2.07678 A11 2.07537 0.00021 0.00000 -0.00061 -0.00065 2.07472 A12 1.77332 0.00034 0.00000 0.00474 0.00474 1.77807 A13 1.99007 -0.00009 0.00000 -0.00277 -0.00278 1.98729 A14 1.75460 0.00009 0.00000 0.00033 0.00033 1.75493 A15 1.67696 -0.00009 0.00000 0.00526 0.00526 1.68223 A16 2.06078 0.00038 0.00000 0.00150 0.00150 2.06228 A17 2.06361 -0.00005 0.00000 -0.00008 -0.00008 2.06353 A18 2.10538 -0.00039 0.00000 -0.00238 -0.00238 2.10299 A19 1.77336 0.00034 0.00000 0.00472 0.00472 1.77809 A20 1.67686 -0.00008 0.00000 0.00532 0.00532 1.68218 A21 1.75470 0.00009 0.00000 0.00026 0.00026 1.75497 A22 2.07538 0.00020 0.00000 -0.00061 -0.00065 2.07473 A23 2.07909 -0.00031 0.00000 -0.00231 -0.00232 2.07678 A24 1.99005 -0.00009 0.00000 -0.00275 -0.00276 1.98729 A25 1.78024 -0.00006 0.00000 -0.00208 -0.00208 1.77817 A26 1.75112 0.00030 0.00000 0.00382 0.00382 1.75494 A27 1.68416 0.00034 0.00000 -0.00120 -0.00120 1.68296 A28 2.08033 -0.00033 0.00000 -0.00325 -0.00325 2.07708 A29 2.07355 -0.00001 0.00000 0.00178 0.00178 2.07533 A30 1.98456 0.00003 0.00000 0.00133 0.00133 1.98589 D1 2.86739 -0.00013 0.00000 0.00241 0.00241 2.86980 D2 0.31230 0.00044 0.00000 0.00227 0.00227 0.31456 D3 -1.59347 0.00024 0.00000 0.00033 0.00032 -1.59314 D4 -0.62619 -0.00024 0.00000 -0.00025 -0.00025 -0.62643 D5 3.10190 0.00033 0.00000 -0.00039 -0.00039 3.10151 D6 1.19614 0.00013 0.00000 -0.00233 -0.00233 1.19381 D7 -0.30973 -0.00007 0.00000 -0.00480 -0.00479 -0.31453 D8 -2.87790 0.00031 0.00000 0.00679 0.00678 -2.87111 D9 1.59524 0.00014 0.00000 -0.00222 -0.00222 1.59302 D10 -3.09990 0.00012 0.00000 -0.00183 -0.00183 -3.10173 D11 0.61512 0.00051 0.00000 0.00976 0.00975 0.62487 D12 -1.19493 0.00033 0.00000 0.00075 0.00075 -1.19418 D13 -0.95661 -0.00020 0.00000 -0.00241 -0.00241 -0.95902 D14 -3.10456 0.00007 0.00000 0.00043 0.00043 -3.10413 D15 1.16103 -0.00012 0.00000 -0.00146 -0.00146 1.15957 D16 1.16101 -0.00011 0.00000 -0.00144 -0.00144 1.15957 D17 -0.98694 0.00015 0.00000 0.00140 0.00140 -0.98554 D18 -3.00453 -0.00003 0.00000 -0.00049 -0.00049 -3.00503 D19 -3.10456 0.00007 0.00000 0.00043 0.00043 -3.10412 D20 1.03068 0.00033 0.00000 0.00327 0.00327 1.03396 D21 -0.98692 0.00015 0.00000 0.00139 0.00139 -0.98553 D22 0.95883 0.00044 0.00000 0.00068 0.00069 0.95952 D23 -1.15669 0.00017 0.00000 -0.00147 -0.00147 -1.15817 D24 3.10432 0.00026 0.00000 -0.00004 -0.00004 3.10428 D25 3.10428 0.00026 0.00000 -0.00002 -0.00001 3.10426 D26 0.98875 -0.00001 0.00000 -0.00217 -0.00217 0.98658 D27 -1.03342 0.00008 0.00000 -0.00074 -0.00074 -1.03416 D28 -1.15671 0.00017 0.00000 -0.00146 -0.00146 -1.15817 D29 3.01095 -0.00011 0.00000 -0.00361 -0.00363 3.00733 D30 0.98878 -0.00002 0.00000 -0.00219 -0.00219 0.98659 D31 1.59542 0.00013 0.00000 -0.00231 -0.00231 1.59311 D32 -2.87780 0.00031 0.00000 0.00675 0.00674 -2.87106 D33 -0.30970 -0.00007 0.00000 -0.00480 -0.00480 -0.31450 D34 -1.19485 0.00033 0.00000 0.00072 0.00071 -1.19414 D35 0.61511 0.00051 0.00000 0.00977 0.00977 0.62487 D36 -3.09998 0.00012 0.00000 -0.00177 -0.00177 -3.10175 D37 -1.59366 0.00025 0.00000 0.00043 0.00042 -1.59324 D38 0.31217 0.00044 0.00000 0.00233 0.00233 0.31451 D39 2.86722 -0.00012 0.00000 0.00251 0.00251 2.86973 D40 1.19606 0.00014 0.00000 -0.00230 -0.00230 1.19376 D41 3.10190 0.00033 0.00000 -0.00039 -0.00039 3.10151 D42 -0.62625 -0.00024 0.00000 -0.00021 -0.00021 -0.62646 Item Value Threshold Converged? Maximum Force 0.002635 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.020112 0.001800 NO RMS Displacement 0.004573 0.001200 NO Predicted change in Energy=-2.390260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408633 0.000462 -0.299176 2 1 0 -1.785772 -0.000136 -1.306866 3 6 0 -0.980709 1.206012 0.241386 4 1 0 -0.843051 1.278764 1.304415 5 1 0 -1.296468 2.125688 -0.219204 6 6 0 -0.981485 -1.205657 0.241646 7 1 0 -1.298211 -2.124862 -0.218904 8 1 0 -0.842692 -1.277348 1.304391 9 6 0 1.408639 -0.000774 0.299121 10 1 0 1.785869 -0.001741 1.306776 11 6 0 0.980420 -1.206498 -0.241733 12 1 0 0.841512 -1.278030 -1.304474 13 1 0 1.296390 -2.125995 0.218757 14 6 0 0.981740 1.205176 -0.241365 15 1 0 1.298325 2.124550 0.219266 16 1 0 0.844114 1.278112 -1.304384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075953 0.000000 3 C 1.388768 2.121321 0.000000 4 H 2.127309 3.056648 1.074370 0.000000 5 H 2.129687 2.437531 1.075943 1.801189 0.000000 6 C 1.389124 2.120860 2.411668 2.705732 3.377789 7 H 2.129703 2.436358 3.377483 3.756639 4.250551 8 H 2.127090 3.056032 2.704829 2.556111 3.756050 9 C 2.880101 3.575396 2.677433 2.778118 3.479670 10 H 3.575462 4.425805 3.201199 2.924195 4.044177 11 C 2.677242 3.200256 3.146369 3.448499 4.035863 12 H 2.776386 2.921582 3.446830 4.022592 4.163420 13 H 3.479543 4.043084 4.035835 4.165122 4.999154 14 C 2.677417 3.201123 2.020955 2.392637 2.457248 15 H 3.479677 4.044134 2.457275 2.545269 2.631579 16 H 2.778076 2.924077 2.392611 3.106825 2.545210 6 7 8 9 10 6 C 0.000000 7 H 1.075807 0.000000 8 H 1.074164 1.801722 0.000000 9 C 2.677263 3.479531 2.776454 0.000000 10 H 3.200338 4.043129 2.921731 1.075951 0.000000 11 C 2.020576 2.456842 2.391497 1.389124 2.120865 12 H 2.391453 2.544406 3.105273 2.127095 3.056035 13 H 2.456881 2.631255 2.544500 2.129701 2.436356 14 C 3.146373 4.035819 3.446859 1.388770 2.121323 15 H 4.035878 4.999149 4.163455 2.129682 2.437517 16 H 3.448497 4.165100 4.022611 2.127315 3.056646 11 12 13 14 15 11 C 0.000000 12 H 1.074164 0.000000 13 H 1.075808 1.801719 0.000000 14 C 2.411674 2.704843 3.377487 0.000000 15 H 3.377790 3.756063 4.250546 1.075944 0.000000 16 H 2.705752 2.556143 3.756655 1.074370 1.801187 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 -1.413103 -0.000062 0.277255 2 1 0 -1.805838 0.000714 1.278970 3 6 0 -0.977339 -1.205801 -0.256581 4 1 0 -0.823227 -1.278633 -1.317343 5 1 0 -1.300588 -2.125337 0.199068 6 6 0 -0.977114 1.205868 -0.256892 7 1 0 -1.300571 2.125214 0.198672 8 1 0 -0.821813 1.277478 -1.317355 9 6 0 1.413116 -0.000003 -0.277241 10 1 0 1.805941 0.000786 -1.278919 11 6 0 0.977052 1.205910 0.256882 12 1 0 0.821695 1.277523 1.317337 13 1 0 1.300511 2.125266 -0.198663 14 6 0 0.977381 -1.205764 0.256573 15 1 0 1.300698 -2.125279 -0.199073 16 1 0 0.823242 -1.278620 1.317329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931007 4.0319399 2.4714293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7696863324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\second approach\third approach 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000211 0.000001 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321062 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016957 -0.000265073 -0.000255181 2 1 0.000053206 0.000084974 0.000056383 3 6 0.000019145 0.000478496 0.000243748 4 1 0.000038862 -0.000081702 -0.000094896 5 1 -0.000025712 0.000040070 -0.000029130 6 6 0.000161245 -0.000050445 0.000113759 7 1 -0.000055384 -0.000147303 0.000029360 8 1 -0.000069118 -0.000059102 0.000052831 9 6 -0.000017211 -0.000263787 0.000253086 10 1 -0.000055405 0.000084516 -0.000054957 11 6 -0.000159845 -0.000050627 -0.000114278 12 1 0.000071042 -0.000058395 -0.000052849 13 1 0.000053171 -0.000147107 -0.000028756 14 6 -0.000016928 0.000477990 -0.000242499 15 1 0.000024472 0.000039849 0.000028926 16 1 -0.000038496 -0.000082353 0.000094454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478496 RMS 0.000149219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399084 RMS 0.000089720 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06421 0.00805 0.01614 0.02266 0.02358 Eigenvalues --- 0.02538 0.03515 0.04517 0.05984 0.06127 Eigenvalues --- 0.06233 0.06439 0.07042 0.07071 0.07268 Eigenvalues --- 0.07668 0.07976 0.08022 0.08432 0.08513 Eigenvalues --- 0.09248 0.09896 0.11511 0.14746 0.15003 Eigenvalues --- 0.15178 0.16969 0.22075 0.36491 0.36496 Eigenvalues --- 0.36584 0.36589 0.36683 0.36690 0.36703 Eigenvalues --- 0.36703 0.36953 0.36985 0.42611 0.45037 Eigenvalues --- 0.50052 0.50198 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D4 R3 1 -0.59379 0.55397 -0.13474 -0.13468 -0.11870 R11 D10 D36 D2 D38 1 -0.11867 0.11714 0.11708 0.11300 0.11282 RFO step: Lambda0=4.962881615D-08 Lambda=-2.83811886D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074697 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 -0.00007 0.00000 -0.00020 -0.00020 2.03306 R2 2.62439 0.00040 0.00000 0.00103 0.00103 2.62542 R3 2.62506 0.00026 0.00000 0.00037 0.00037 2.62543 R4 2.03027 -0.00009 0.00000 -0.00024 -0.00024 2.03003 R5 2.03324 0.00005 0.00000 0.00016 0.00016 2.03340 R6 3.81905 -0.00006 0.00000 -0.00193 -0.00193 3.81712 R7 2.03298 0.00013 0.00000 0.00036 0.00036 2.03334 R8 2.02988 0.00005 0.00000 0.00013 0.00013 2.03000 R9 3.81834 -0.00005 0.00000 0.00002 0.00002 3.81836 R10 2.03325 -0.00007 0.00000 -0.00019 -0.00019 2.03306 R11 2.62506 0.00026 0.00000 0.00037 0.00037 2.62543 R12 2.62440 0.00040 0.00000 0.00103 0.00103 2.62542 R13 2.02988 0.00005 0.00000 0.00012 0.00012 2.03000 R14 2.03298 0.00013 0.00000 0.00036 0.00036 2.03334 R15 2.03324 0.00005 0.00000 0.00016 0.00016 2.03340 R16 2.03026 -0.00009 0.00000 -0.00024 -0.00024 2.03003 A1 2.06352 -0.00013 0.00000 -0.00086 -0.00086 2.06267 A2 2.06227 0.00005 0.00000 0.00032 0.00032 2.06259 A3 2.10299 0.00009 0.00000 0.00056 0.00056 2.10354 A4 2.07532 -0.00005 0.00000 -0.00048 -0.00048 2.07485 A5 2.07709 0.00005 0.00000 0.00001 0.00001 2.07710 A6 1.77815 -0.00006 0.00000 -0.00032 -0.00032 1.77783 A7 1.98590 0.00002 0.00000 0.00031 0.00031 1.98620 A8 1.68299 0.00002 0.00000 0.00033 0.00033 1.68332 A9 1.75491 0.00000 0.00000 0.00032 0.00032 1.75523 A10 2.07678 0.00005 0.00000 0.00030 0.00030 2.07708 A11 2.07472 -0.00002 0.00000 0.00013 0.00013 2.07485 A12 1.77807 -0.00005 0.00000 -0.00046 -0.00046 1.77761 A13 1.98729 -0.00006 0.00000 -0.00080 -0.00080 1.98649 A14 1.75493 0.00000 0.00000 0.00029 0.00029 1.75521 A15 1.68223 0.00009 0.00000 0.00086 0.00086 1.68308 A16 2.06228 0.00005 0.00000 0.00032 0.00032 2.06260 A17 2.06353 -0.00013 0.00000 -0.00086 -0.00086 2.06267 A18 2.10299 0.00009 0.00000 0.00056 0.00056 2.10355 A19 1.77809 -0.00005 0.00000 -0.00047 -0.00047 1.77761 A20 1.68218 0.00009 0.00000 0.00089 0.00089 1.68306 A21 1.75497 0.00000 0.00000 0.00026 0.00026 1.75523 A22 2.07473 -0.00002 0.00000 0.00013 0.00013 2.07486 A23 2.07678 0.00005 0.00000 0.00030 0.00030 2.07707 A24 1.98729 -0.00006 0.00000 -0.00080 -0.00080 1.98649 A25 1.77817 -0.00006 0.00000 -0.00033 -0.00033 1.77784 A26 1.75494 0.00000 0.00000 0.00030 0.00030 1.75524 A27 1.68296 0.00003 0.00000 0.00035 0.00035 1.68331 A28 2.07708 0.00005 0.00000 0.00001 0.00001 2.07709 A29 2.07533 -0.00005 0.00000 -0.00048 -0.00048 2.07485 A30 1.98589 0.00002 0.00000 0.00031 0.00031 1.98620 D1 2.86980 0.00003 0.00000 0.00062 0.00062 2.87042 D2 0.31456 -0.00001 0.00000 0.00082 0.00082 0.31539 D3 -1.59314 0.00000 0.00000 0.00064 0.00064 -1.59250 D4 -0.62643 0.00009 0.00000 0.00076 0.00076 -0.62567 D5 3.10151 0.00005 0.00000 0.00096 0.00096 3.10248 D6 1.19381 0.00007 0.00000 0.00078 0.00078 1.19459 D7 -0.31453 -0.00002 0.00000 -0.00050 -0.00050 -0.31503 D8 -2.87111 0.00003 0.00000 0.00045 0.00045 -2.87066 D9 1.59302 -0.00003 0.00000 -0.00034 -0.00034 1.59268 D10 -3.10173 -0.00005 0.00000 -0.00041 -0.00041 -3.10213 D11 0.62487 0.00001 0.00000 0.00054 0.00054 0.62542 D12 -1.19418 -0.00006 0.00000 -0.00024 -0.00024 -1.19442 D13 -0.95902 0.00008 0.00000 -0.00003 -0.00003 -0.95905 D14 -3.10413 0.00005 0.00000 -0.00004 -0.00004 -3.10416 D15 1.15957 0.00002 0.00000 -0.00051 -0.00051 1.15906 D16 1.15957 0.00002 0.00000 -0.00051 -0.00051 1.15906 D17 -0.98554 -0.00001 0.00000 -0.00052 -0.00052 -0.98606 D18 -3.00503 -0.00004 0.00000 -0.00100 -0.00100 -3.00602 D19 -3.10412 0.00005 0.00000 -0.00004 -0.00004 -3.10416 D20 1.03396 0.00002 0.00000 -0.00005 -0.00005 1.03391 D21 -0.98553 -0.00001 0.00000 -0.00052 -0.00052 -0.98605 D22 0.95952 -0.00004 0.00000 -0.00061 -0.00061 0.95891 D23 -1.15817 -0.00004 0.00000 -0.00091 -0.00091 -1.15907 D24 3.10428 0.00000 0.00000 -0.00037 -0.00037 3.10391 D25 3.10426 0.00000 0.00000 -0.00035 -0.00035 3.10391 D26 0.98658 0.00000 0.00000 -0.00064 -0.00064 0.98593 D27 -1.03416 0.00004 0.00000 -0.00010 -0.00010 -1.03427 D28 -1.15817 -0.00004 0.00000 -0.00090 -0.00090 -1.15907 D29 3.00733 -0.00003 0.00000 -0.00119 -0.00119 3.00613 D30 0.98659 0.00000 0.00000 -0.00065 -0.00065 0.98593 D31 1.59311 -0.00004 0.00000 -0.00039 -0.00039 1.59272 D32 -2.87106 0.00003 0.00000 0.00042 0.00042 -2.87064 D33 -0.31450 -0.00002 0.00000 -0.00052 -0.00052 -0.31502 D34 -1.19414 -0.00006 0.00000 -0.00027 -0.00027 -1.19441 D35 0.62487 0.00001 0.00000 0.00055 0.00055 0.62542 D36 -3.10175 -0.00005 0.00000 -0.00039 -0.00039 -3.10214 D37 -1.59324 0.00001 0.00000 0.00070 0.00070 -1.59254 D38 0.31451 -0.00001 0.00000 0.00086 0.00086 0.31536 D39 2.86973 0.00003 0.00000 0.00067 0.00067 2.87039 D40 1.19376 0.00007 0.00000 0.00081 0.00081 1.19457 D41 3.10151 0.00005 0.00000 0.00096 0.00096 3.10247 D42 -0.62646 0.00009 0.00000 0.00078 0.00078 -0.62568 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.002126 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-1.394325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408021 0.000494 -0.299052 2 1 0 -1.784706 0.000678 -1.306801 3 6 0 -0.980102 1.206590 0.241695 4 1 0 -0.842333 1.278804 1.304618 5 1 0 -1.296405 2.126296 -0.218661 6 6 0 -0.981478 -1.206105 0.241677 7 1 0 -1.298575 -2.125398 -0.218889 8 1 0 -0.843562 -1.278432 1.304559 9 6 0 1.408022 -0.000742 0.299002 10 1 0 1.784744 -0.000931 1.306738 11 6 0 0.980424 -1.206946 -0.241773 12 1 0 0.842425 -1.279109 -1.304656 13 1 0 1.296739 -2.126532 0.218746 14 6 0 0.981142 1.205753 -0.241679 15 1 0 1.298255 2.125159 0.218721 16 1 0 0.843421 1.278145 -1.304596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389313 2.121191 0.000000 4 H 2.127402 3.056335 1.074244 0.000000 5 H 2.130248 2.437363 1.076027 1.801334 0.000000 6 C 1.389319 2.121152 2.412696 2.706286 3.378756 7 H 2.130216 2.437227 3.378714 3.757369 4.251695 8 H 2.127400 3.056317 2.706226 2.557236 3.757319 9 C 2.878848 3.573810 2.676579 2.777157 3.479396 10 H 3.573836 4.423975 3.199499 2.922201 4.042947 11 C 2.676912 3.199779 3.146834 3.448583 4.036705 12 H 2.777252 2.922273 3.448407 4.023636 4.165425 13 H 3.479666 4.043219 4.036612 4.165461 5.000227 14 C 2.676572 3.199470 2.019933 2.391952 2.456654 15 H 3.479399 4.042930 2.456666 2.545114 2.631267 16 H 2.777139 2.922154 2.391940 3.106408 2.545088 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074231 1.801467 0.000000 9 C 2.676919 3.479661 2.777277 0.000000 10 H 3.199810 4.043235 2.922328 1.075848 0.000000 11 C 2.020589 2.457216 2.392316 1.389319 2.121152 12 H 2.392300 2.545383 3.106535 2.127402 3.056318 13 H 2.457230 2.631953 2.545418 2.130213 2.437222 14 C 3.146835 4.036607 3.448416 1.389314 2.121192 15 H 4.036710 5.000226 4.165435 2.130246 2.437357 16 H 3.448582 4.165454 4.023641 2.127405 3.056335 11 12 13 14 15 11 C 0.000000 12 H 1.074231 0.000000 13 H 1.075997 1.801466 0.000000 14 C 2.412699 2.706234 3.378715 0.000000 15 H 3.378756 3.757326 4.251691 1.076028 0.000000 16 H 2.706296 2.557254 3.757378 1.074244 1.801333 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 -1.412428 -0.000036 0.277461 2 1 0 -1.804481 -0.000035 1.279332 3 6 0 -0.976808 -1.206329 -0.256657 4 1 0 -0.822830 -1.278627 -1.317348 5 1 0 -1.300509 -2.125888 0.198823 6 6 0 -0.977147 1.206368 -0.256700 7 1 0 -1.300855 2.125807 0.198946 8 1 0 -0.822961 1.278610 -1.317351 9 6 0 1.412432 -0.000023 -0.277455 10 1 0 1.804522 -0.000019 -1.279311 11 6 0 0.977132 1.206377 0.256697 12 1 0 0.822926 1.278624 1.317344 13 1 0 1.300848 2.125816 -0.198946 14 6 0 0.976815 -1.206322 0.256654 15 1 0 1.300537 -2.125875 -0.198827 16 1 0 0.822824 -1.278630 1.317342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898233 4.0342645 2.4714390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7548887939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\second approach\third approach 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000083 0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322374 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021626 -0.000121210 -0.000040500 2 1 0.000009109 0.000004416 -0.000012474 3 6 0.000057353 0.000032755 0.000046788 4 1 0.000004969 -0.000024495 0.000008731 5 1 -0.000016713 -0.000034745 -0.000006167 6 6 -0.000062769 0.000124024 0.000005194 7 1 -0.000008423 0.000011493 -0.000001223 8 1 0.000017049 0.000007753 0.000005566 9 6 0.000021563 -0.000120612 0.000039703 10 1 -0.000009978 0.000004333 0.000013012 11 6 0.000063332 0.000123860 -0.000005068 12 1 -0.000016315 0.000008046 -0.000005756 13 1 0.000007649 0.000011388 0.000001272 14 6 -0.000056670 0.000032543 -0.000046283 15 1 0.000016117 -0.000034717 0.000006070 16 1 -0.000004646 -0.000024832 -0.000008865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124024 RMS 0.000043591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124064 RMS 0.000024209 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06546 0.00466 0.01674 0.02003 0.02358 Eigenvalues --- 0.02517 0.03514 0.04518 0.05682 0.05986 Eigenvalues --- 0.06147 0.06235 0.06990 0.07043 0.07412 Eigenvalues --- 0.07503 0.07972 0.08018 0.08420 0.08501 Eigenvalues --- 0.09246 0.09923 0.11510 0.14748 0.14889 Eigenvalues --- 0.16548 0.16971 0.22074 0.36491 0.36506 Eigenvalues --- 0.36583 0.36589 0.36690 0.36692 0.36703 Eigenvalues --- 0.36743 0.36953 0.37015 0.42607 0.45824 Eigenvalues --- 0.50051 0.50561 Eigenvectors required to have negative eigenvalues: R6 R9 D38 D2 R3 1 -0.61737 0.53179 0.14028 0.13925 -0.12196 R11 D4 D42 A27 A8 1 -0.12195 -0.11725 -0.11685 0.11046 0.11012 RFO step: Lambda0=8.185846977D-08 Lambda=-3.70979226D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062190 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00001 0.00000 0.00002 0.00002 2.03308 R2 2.62542 0.00000 0.00000 -0.00013 -0.00013 2.62529 R3 2.62543 -0.00012 0.00000 -0.00017 -0.00017 2.62527 R4 2.03003 0.00001 0.00000 0.00000 0.00000 2.03002 R5 2.03340 -0.00002 0.00000 -0.00008 -0.00008 2.03331 R6 3.81712 -0.00001 0.00000 0.00064 0.00064 3.81776 R7 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03334 R8 2.03000 0.00001 0.00000 0.00005 0.00005 2.03005 R9 3.81836 0.00004 0.00000 -0.00103 -0.00103 3.81733 R10 2.03306 0.00001 0.00000 0.00002 0.00002 2.03308 R11 2.62543 -0.00012 0.00000 -0.00017 -0.00017 2.62527 R12 2.62542 0.00000 0.00000 -0.00014 -0.00014 2.62529 R13 2.03000 0.00001 0.00000 0.00005 0.00005 2.03005 R14 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03334 R15 2.03340 -0.00002 0.00000 -0.00008 -0.00008 2.03331 R16 2.03003 0.00001 0.00000 0.00000 0.00000 2.03002 A1 2.06267 0.00001 0.00000 0.00014 0.00014 2.06280 A2 2.06259 0.00002 0.00000 0.00039 0.00039 2.06298 A3 2.10354 -0.00004 0.00000 -0.00059 -0.00059 2.10295 A4 2.07485 0.00000 0.00000 -0.00015 -0.00015 2.07470 A5 2.07710 -0.00003 0.00000 -0.00016 -0.00016 2.07694 A6 1.77783 0.00000 0.00000 -0.00036 -0.00036 1.77747 A7 1.98620 0.00002 0.00000 0.00045 0.00045 1.98666 A8 1.68332 0.00000 0.00000 -0.00010 -0.00010 1.68322 A9 1.75523 0.00001 0.00000 0.00022 0.00022 1.75545 A10 2.07708 -0.00003 0.00000 -0.00028 -0.00028 2.07680 A11 2.07485 0.00002 0.00000 0.00004 0.00004 2.07489 A12 1.77761 0.00001 0.00000 0.00026 0.00026 1.77787 A13 1.98649 0.00001 0.00000 -0.00014 -0.00014 1.98635 A14 1.75521 0.00001 0.00000 0.00021 0.00021 1.75542 A15 1.68308 -0.00002 0.00000 0.00022 0.00022 1.68330 A16 2.06260 0.00002 0.00000 0.00038 0.00038 2.06298 A17 2.06267 0.00001 0.00000 0.00014 0.00014 2.06280 A18 2.10355 -0.00004 0.00000 -0.00059 -0.00059 2.10295 A19 1.77761 0.00001 0.00000 0.00025 0.00025 1.77786 A20 1.68306 -0.00002 0.00000 0.00024 0.00024 1.68330 A21 1.75523 0.00001 0.00000 0.00019 0.00019 1.75542 A22 2.07486 0.00002 0.00000 0.00003 0.00003 2.07489 A23 2.07707 -0.00003 0.00000 -0.00027 -0.00027 2.07680 A24 1.98649 0.00001 0.00000 -0.00014 -0.00014 1.98635 A25 1.77784 0.00000 0.00000 -0.00036 -0.00036 1.77747 A26 1.75524 0.00001 0.00000 0.00021 0.00021 1.75545 A27 1.68331 0.00000 0.00000 -0.00009 -0.00009 1.68322 A28 2.07709 -0.00003 0.00000 -0.00015 -0.00015 2.07694 A29 2.07485 0.00000 0.00000 -0.00015 -0.00015 2.07470 A30 1.98620 0.00002 0.00000 0.00046 0.00046 1.98666 D1 2.87042 0.00000 0.00000 0.00108 0.00108 2.87151 D2 0.31539 0.00001 0.00000 0.00066 0.00066 0.31604 D3 -1.59250 0.00001 0.00000 0.00069 0.00069 -1.59181 D4 -0.62567 0.00000 0.00000 0.00096 0.00096 -0.62472 D5 3.10248 0.00001 0.00000 0.00053 0.00053 3.10301 D6 1.19459 0.00001 0.00000 0.00056 0.00056 1.19515 D7 -0.31503 0.00000 0.00000 -0.00065 -0.00065 -0.31568 D8 -2.87066 0.00000 0.00000 0.00010 0.00010 -2.87056 D9 1.59268 0.00000 0.00000 -0.00034 -0.00034 1.59234 D10 -3.10213 0.00000 0.00000 -0.00048 -0.00048 -3.10261 D11 0.62542 0.00000 0.00000 0.00028 0.00028 0.62569 D12 -1.19442 0.00001 0.00000 -0.00017 -0.00017 -1.19459 D13 -0.95905 -0.00003 0.00000 -0.00129 -0.00129 -0.96034 D14 -3.10416 0.00000 0.00000 -0.00108 -0.00108 -3.10524 D15 1.15906 -0.00002 0.00000 -0.00158 -0.00158 1.15748 D16 1.15906 -0.00002 0.00000 -0.00157 -0.00157 1.15748 D17 -0.98606 0.00000 0.00000 -0.00136 -0.00136 -0.98742 D18 -3.00602 -0.00002 0.00000 -0.00185 -0.00185 -3.00787 D19 -3.10416 0.00000 0.00000 -0.00108 -0.00108 -3.10524 D20 1.03391 0.00002 0.00000 -0.00087 -0.00087 1.03304 D21 -0.98605 0.00000 0.00000 -0.00136 -0.00136 -0.98742 D22 0.95891 0.00004 0.00000 0.00009 0.00009 0.95900 D23 -1.15907 0.00002 0.00000 -0.00009 -0.00009 -1.15916 D24 3.10391 0.00002 0.00000 -0.00005 -0.00005 3.10387 D25 3.10391 0.00002 0.00000 -0.00004 -0.00004 3.10387 D26 0.98593 0.00000 0.00000 -0.00022 -0.00022 0.98571 D27 -1.03427 0.00000 0.00000 -0.00018 -0.00018 -1.03444 D28 -1.15907 0.00002 0.00000 -0.00009 -0.00009 -1.15916 D29 3.00613 0.00000 0.00000 -0.00026 -0.00026 3.00587 D30 0.98593 0.00000 0.00000 -0.00022 -0.00022 0.98571 D31 1.59272 0.00000 0.00000 -0.00039 -0.00039 1.59233 D32 -2.87064 0.00000 0.00000 0.00007 0.00007 -2.87058 D33 -0.31502 0.00000 0.00000 -0.00068 -0.00068 -0.31569 D34 -1.19441 0.00001 0.00000 -0.00019 -0.00019 -1.19459 D35 0.62542 0.00000 0.00000 0.00027 0.00027 0.62569 D36 -3.10214 0.00000 0.00000 -0.00047 -0.00047 -3.10261 D37 -1.59254 0.00001 0.00000 0.00074 0.00074 -1.59180 D38 0.31536 0.00001 0.00000 0.00069 0.00069 0.31606 D39 2.87039 0.00000 0.00000 0.00113 0.00113 2.87152 D40 1.19457 0.00001 0.00000 0.00058 0.00058 1.19515 D41 3.10247 0.00001 0.00000 0.00054 0.00054 3.10301 D42 -0.62568 0.00000 0.00000 0.00097 0.00097 -0.62471 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002320 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-1.445484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408008 0.000635 -0.299326 2 1 0 -1.784364 0.001210 -1.307209 3 6 0 -0.980163 1.206356 0.242135 4 1 0 -0.841836 1.277587 1.305050 5 1 0 -1.296769 2.126212 -0.217612 6 6 0 -0.981263 -1.205796 0.241392 7 1 0 -1.298486 -2.125008 -0.219250 8 1 0 -0.843816 -1.278265 1.304352 9 6 0 1.408007 -0.000601 0.299283 10 1 0 1.784350 -0.000400 1.307171 11 6 0 0.980217 -1.206635 -0.241495 12 1 0 0.842710 -1.278935 -1.304458 13 1 0 1.296642 -2.126143 0.219107 14 6 0 0.981210 1.205516 -0.242122 15 1 0 1.298614 2.125075 0.217668 16 1 0 0.842943 1.276917 -1.305034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389242 2.121221 0.000000 4 H 2.127247 3.056369 1.074243 0.000000 5 H 2.130054 2.437335 1.075984 1.801562 0.000000 6 C 1.389231 2.121321 2.412152 2.705180 3.378240 7 H 2.129968 2.437321 3.378193 3.756285 4.251221 8 H 2.127364 3.056458 2.705593 2.555853 3.756594 9 C 2.878936 3.573801 2.676447 2.776171 3.479415 10 H 3.573791 4.423879 3.198921 2.920635 4.042367 11 C 2.676652 3.199617 3.146349 3.447178 4.036472 12 H 2.777286 2.922379 3.448403 4.022814 4.165769 13 H 3.479524 4.043250 4.036078 4.163861 4.999903 14 C 2.676448 3.198931 2.020270 2.392161 2.457126 15 H 3.479415 4.042376 2.457126 2.546009 2.631631 16 H 2.776171 2.920647 2.392160 3.106609 2.546008 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074256 1.801406 0.000000 9 C 2.676650 3.479525 2.777283 0.000000 10 H 3.199605 4.043242 2.922363 1.075859 0.000000 11 C 2.020046 2.456908 2.392043 1.389231 2.121320 12 H 2.392045 2.545238 3.106487 2.127365 3.056459 13 H 2.456906 2.631891 2.545234 2.129967 2.437320 14 C 3.146349 4.036079 3.448401 1.389242 2.121220 15 H 4.036472 4.999904 4.165767 2.130053 2.437335 16 H 3.447176 4.163862 4.022811 2.127247 3.056370 11 12 13 14 15 11 C 0.000000 12 H 1.074256 0.000000 13 H 1.075999 1.801406 0.000000 14 C 2.412151 2.705594 3.378192 0.000000 15 H 3.378239 3.756594 4.251219 1.075984 0.000000 16 H 2.705178 2.555852 3.756284 1.074243 1.801563 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 -1.412434 -0.000120 0.277668 2 1 0 -1.804208 -0.000508 1.279658 3 6 0 -0.976859 -1.206041 -0.257145 4 1 0 -0.822272 -1.277358 -1.317812 5 1 0 -1.300882 -2.125748 0.197706 6 6 0 -0.976917 1.206111 -0.256461 7 1 0 -1.300770 2.125473 0.199245 8 1 0 -0.823148 1.278495 -1.317188 9 6 0 1.412434 -0.000126 -0.277669 10 1 0 1.804194 -0.000515 -1.279665 11 6 0 0.976924 1.206107 0.256462 12 1 0 0.823157 1.278492 1.317189 13 1 0 1.300779 2.125466 -0.199247 14 6 0 0.976854 -1.206044 0.257145 15 1 0 1.300874 -2.125753 -0.197705 16 1 0 0.822266 -1.277360 1.317812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912492 4.0343005 2.4720755 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7718639583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\second approach\third approach 1st try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322377 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005967 0.000069847 0.000009729 2 1 -0.000002694 -0.000011470 0.000011823 3 6 -0.000051846 0.000010944 -0.000013732 4 1 -0.000010496 0.000014332 -0.000005603 5 1 0.000018690 0.000020232 0.000007928 6 6 -0.000010166 -0.000113112 0.000001674 7 1 0.000012193 -0.000014375 0.000006046 8 1 0.000003536 0.000023649 -0.000008763 9 6 -0.000006727 0.000069798 -0.000009687 10 1 0.000003382 -0.000011445 -0.000012061 11 6 0.000010028 -0.000113289 -0.000001291 12 1 -0.000003367 0.000023684 0.000008725 13 1 -0.000012272 -0.000014441 -0.000006223 14 6 0.000051822 0.000011039 0.000013823 15 1 -0.000018892 0.000020288 -0.000007926 16 1 0.000010843 0.000014317 0.000005538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113289 RMS 0.000031244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090481 RMS 0.000018645 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06691 0.00608 0.01533 0.02161 0.02358 Eigenvalues --- 0.02467 0.03516 0.04518 0.05987 0.06090 Eigenvalues --- 0.06235 0.06310 0.07032 0.07045 0.07463 Eigenvalues --- 0.07490 0.07972 0.08016 0.08423 0.08502 Eigenvalues --- 0.09246 0.09928 0.11510 0.14745 0.15022 Eigenvalues --- 0.16768 0.16967 0.22075 0.36491 0.36506 Eigenvalues --- 0.36582 0.36589 0.36690 0.36700 0.36703 Eigenvalues --- 0.36739 0.36953 0.37020 0.42608 0.46287 Eigenvalues --- 0.50051 0.50327 Eigenvectors required to have negative eigenvalues: R6 R9 R3 R11 D4 1 0.61145 -0.54765 0.12611 0.12609 0.11735 D42 D38 D2 D36 D10 1 0.11726 -0.11240 -0.11225 -0.10815 -0.10801 RFO step: Lambda0=1.848762352D-08 Lambda=-1.96905717D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037524 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R2 2.62529 0.00003 0.00000 0.00004 0.00004 2.62532 R3 2.62527 0.00009 0.00000 0.00009 0.00009 2.62535 R4 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R5 2.03331 0.00001 0.00000 0.00002 0.00002 2.03334 R6 3.81776 0.00003 0.00000 0.00013 0.00013 3.81789 R7 2.03334 0.00001 0.00000 -0.00001 -0.00001 2.03334 R8 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R9 3.81733 0.00001 0.00000 0.00076 0.00076 3.81809 R10 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R11 2.62527 0.00009 0.00000 0.00009 0.00009 2.62535 R12 2.62529 0.00003 0.00000 0.00004 0.00004 2.62532 R13 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R14 2.03334 0.00001 0.00000 -0.00001 -0.00001 2.03334 R15 2.03331 0.00001 0.00000 0.00002 0.00002 2.03334 R16 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 A1 2.06280 0.00000 0.00000 0.00001 0.00001 2.06282 A2 2.06298 -0.00003 0.00000 -0.00019 -0.00019 2.06279 A3 2.10295 0.00003 0.00000 0.00023 0.00023 2.10319 A4 2.07470 -0.00001 0.00000 0.00005 0.00005 2.07475 A5 2.07694 0.00002 0.00000 0.00014 0.00014 2.07708 A6 1.77747 0.00000 0.00000 0.00014 0.00014 1.77762 A7 1.98666 -0.00001 0.00000 -0.00017 -0.00017 1.98648 A8 1.68322 0.00000 0.00000 -0.00004 -0.00004 1.68318 A9 1.75545 -0.00001 0.00000 -0.00016 -0.00016 1.75529 A10 2.07680 0.00002 0.00000 0.00021 0.00021 2.07701 A11 2.07489 -0.00002 0.00000 -0.00009 -0.00009 2.07480 A12 1.77787 -0.00001 0.00000 -0.00020 -0.00020 1.77767 A13 1.98635 0.00000 0.00000 0.00014 0.00014 1.98649 A14 1.75542 -0.00001 0.00000 -0.00011 -0.00011 1.75531 A15 1.68330 0.00001 0.00000 -0.00016 -0.00016 1.68315 A16 2.06298 -0.00003 0.00000 -0.00018 -0.00018 2.06279 A17 2.06280 0.00000 0.00000 0.00002 0.00002 2.06282 A18 2.10295 0.00003 0.00000 0.00023 0.00023 2.10319 A19 1.77786 -0.00001 0.00000 -0.00020 -0.00020 1.77767 A20 1.68330 0.00001 0.00000 -0.00016 -0.00016 1.68314 A21 1.75542 -0.00001 0.00000 -0.00011 -0.00011 1.75531 A22 2.07489 -0.00002 0.00000 -0.00009 -0.00009 2.07480 A23 2.07680 0.00002 0.00000 0.00021 0.00021 2.07701 A24 1.98635 0.00000 0.00000 0.00014 0.00014 1.98649 A25 1.77747 0.00000 0.00000 0.00015 0.00015 1.77762 A26 1.75545 -0.00001 0.00000 -0.00015 -0.00015 1.75530 A27 1.68322 0.00000 0.00000 -0.00004 -0.00004 1.68318 A28 2.07694 0.00002 0.00000 0.00014 0.00014 2.07708 A29 2.07470 -0.00001 0.00000 0.00005 0.00005 2.07475 A30 1.98666 -0.00001 0.00000 -0.00018 -0.00018 1.98648 D1 2.87151 0.00000 0.00000 -0.00045 -0.00045 2.87106 D2 0.31604 -0.00001 0.00000 -0.00042 -0.00042 0.31563 D3 -1.59181 0.00000 0.00000 -0.00038 -0.00038 -1.59219 D4 -0.62472 -0.00001 0.00000 -0.00030 -0.00030 -0.62501 D5 3.10301 -0.00001 0.00000 -0.00027 -0.00027 3.10274 D6 1.19515 0.00000 0.00000 -0.00023 -0.00023 1.19492 D7 -0.31568 0.00001 0.00000 0.00024 0.00024 -0.31544 D8 -2.87056 -0.00001 0.00000 -0.00029 -0.00029 -2.87085 D9 1.59234 0.00000 0.00000 0.00006 0.00006 1.59240 D10 -3.10261 0.00000 0.00000 0.00005 0.00005 -3.10256 D11 0.62569 -0.00001 0.00000 -0.00048 -0.00048 0.62522 D12 -1.19459 -0.00001 0.00000 -0.00013 -0.00013 -1.19472 D13 -0.96034 0.00002 0.00000 0.00070 0.00070 -0.95965 D14 -3.10524 0.00000 0.00000 0.00055 0.00055 -3.10469 D15 1.15748 0.00002 0.00000 0.00078 0.00078 1.15826 D16 1.15748 0.00002 0.00000 0.00078 0.00078 1.15826 D17 -0.98742 0.00000 0.00000 0.00063 0.00063 -0.98678 D18 -3.00787 0.00001 0.00000 0.00086 0.00086 -3.00702 D19 -3.10524 0.00000 0.00000 0.00055 0.00055 -3.10469 D20 1.03304 -0.00002 0.00000 0.00041 0.00041 1.03345 D21 -0.98742 0.00000 0.00000 0.00063 0.00063 -0.98678 D22 0.95900 -0.00003 0.00000 0.00023 0.00023 0.95922 D23 -1.15916 -0.00001 0.00000 0.00043 0.00043 -1.15873 D24 3.10387 -0.00001 0.00000 0.00035 0.00035 3.10422 D25 3.10387 -0.00001 0.00000 0.00035 0.00035 3.10422 D26 0.98571 0.00001 0.00000 0.00055 0.00055 0.98626 D27 -1.03444 0.00001 0.00000 0.00047 0.00047 -1.03398 D28 -1.15916 -0.00001 0.00000 0.00043 0.00043 -1.15873 D29 3.00587 0.00001 0.00000 0.00063 0.00063 3.00650 D30 0.98571 0.00001 0.00000 0.00055 0.00055 0.98626 D31 1.59233 0.00000 0.00000 0.00008 0.00008 1.59241 D32 -2.87058 -0.00001 0.00000 -0.00027 -0.00027 -2.87085 D33 -0.31569 0.00001 0.00000 0.00025 0.00025 -0.31544 D34 -1.19459 -0.00001 0.00000 -0.00012 -0.00012 -1.19471 D35 0.62569 -0.00001 0.00000 -0.00048 -0.00048 0.62522 D36 -3.10261 0.00000 0.00000 0.00005 0.00005 -3.10256 D37 -1.59180 0.00000 0.00000 -0.00040 -0.00040 -1.59220 D38 0.31606 -0.00001 0.00000 -0.00043 -0.00043 0.31563 D39 2.87152 0.00000 0.00000 -0.00047 -0.00047 2.87106 D40 1.19515 -0.00001 0.00000 -0.00024 -0.00024 1.19491 D41 3.10301 -0.00001 0.00000 -0.00027 -0.00027 3.10274 D42 -0.62471 -0.00001 0.00000 -0.00030 -0.00030 -0.62501 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-8.920530D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0203 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,11) 2.02 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.19 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2001 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4904 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8716 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0001 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8416 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.827 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4413 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.5799 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.9919 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8825 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8642 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8094 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5782 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4462 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.2 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1899 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4904 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8642 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.4463 -DE/DX = 0.0 ! ! A21 A(6,11,13) 100.5781 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8825 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.9918 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8095 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8416 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5799 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4413 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0001 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8716 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8271 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5252 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.108 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2041 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.7936 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7892 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4771 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0872 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4712 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2344 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7664 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8496 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4448 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -55.0236 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.9173 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 66.319 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 66.319 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.5747 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -172.3385 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -177.9173 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 59.189 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.5748 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9464 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -66.4151 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 177.8385 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8387 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.4772 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -59.2692 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.415 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 172.2236 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.4772 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2335 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.4719 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -18.0878 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.445 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 35.8495 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.7663 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2033 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.1089 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.5261 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4773 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7894 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.7933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408008 0.000635 -0.299326 2 1 0 -1.784364 0.001210 -1.307209 3 6 0 -0.980163 1.206356 0.242135 4 1 0 -0.841836 1.277587 1.305050 5 1 0 -1.296769 2.126212 -0.217612 6 6 0 -0.981263 -1.205796 0.241392 7 1 0 -1.298486 -2.125008 -0.219250 8 1 0 -0.843816 -1.278265 1.304352 9 6 0 1.408007 -0.000601 0.299283 10 1 0 1.784350 -0.000400 1.307171 11 6 0 0.980217 -1.206635 -0.241495 12 1 0 0.842710 -1.278935 -1.304458 13 1 0 1.296642 -2.126143 0.219107 14 6 0 0.981210 1.205516 -0.242122 15 1 0 1.298614 2.125075 0.217668 16 1 0 0.842943 1.276917 -1.305034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389242 2.121221 0.000000 4 H 2.127247 3.056369 1.074243 0.000000 5 H 2.130054 2.437335 1.075984 1.801562 0.000000 6 C 1.389231 2.121321 2.412152 2.705180 3.378240 7 H 2.129968 2.437321 3.378193 3.756285 4.251221 8 H 2.127364 3.056458 2.705593 2.555853 3.756594 9 C 2.878936 3.573801 2.676447 2.776171 3.479415 10 H 3.573791 4.423879 3.198921 2.920635 4.042367 11 C 2.676652 3.199617 3.146349 3.447178 4.036472 12 H 2.777286 2.922379 3.448403 4.022814 4.165769 13 H 3.479524 4.043250 4.036078 4.163861 4.999903 14 C 2.676448 3.198931 2.020270 2.392161 2.457126 15 H 3.479415 4.042376 2.457126 2.546009 2.631631 16 H 2.776171 2.920647 2.392160 3.106609 2.546008 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074256 1.801406 0.000000 9 C 2.676650 3.479525 2.777283 0.000000 10 H 3.199605 4.043242 2.922363 1.075859 0.000000 11 C 2.020046 2.456908 2.392043 1.389231 2.121320 12 H 2.392045 2.545238 3.106487 2.127365 3.056459 13 H 2.456906 2.631891 2.545234 2.129967 2.437320 14 C 3.146349 4.036079 3.448401 1.389242 2.121220 15 H 4.036472 4.999904 4.165767 2.130053 2.437335 16 H 3.447176 4.163862 4.022811 2.127247 3.056370 11 12 13 14 15 11 C 0.000000 12 H 1.074256 0.000000 13 H 1.075999 1.801406 0.000000 14 C 2.412151 2.705594 3.378192 0.000000 15 H 3.378239 3.756594 4.251219 1.075984 0.000000 16 H 2.705178 2.555852 3.756284 1.074243 1.801563 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 -1.412434 -0.000120 0.277668 2 1 0 -1.804208 -0.000508 1.279658 3 6 0 -0.976859 -1.206041 -0.257145 4 1 0 -0.822272 -1.277358 -1.317812 5 1 0 -1.300882 -2.125748 0.197706 6 6 0 -0.976917 1.206111 -0.256461 7 1 0 -1.300770 2.125473 0.199245 8 1 0 -0.823148 1.278495 -1.317188 9 6 0 1.412434 -0.000126 -0.277669 10 1 0 1.804194 -0.000515 -1.279665 11 6 0 0.976924 1.206107 0.256462 12 1 0 0.823157 1.278492 1.317189 13 1 0 1.300779 2.125466 -0.199247 14 6 0 0.976854 -1.206044 0.257145 15 1 0 1.300874 -2.125753 -0.197705 16 1 0 0.822266 -1.277360 1.317812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912492 4.0343005 2.4720755 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10059 -1.03226 -0.95525 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65472 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52884 -0.50795 -0.50757 -0.50293 Alpha occ. eigenvalues -- -0.47904 -0.33718 -0.28103 Alpha virt. eigenvalues -- 0.14411 0.20687 0.28001 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34113 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41870 0.53024 0.53984 Alpha virt. eigenvalues -- 0.57309 0.57353 0.88002 0.88850 0.89371 Alpha virt. eigenvalues -- 0.93596 0.97944 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07497 1.09169 1.12127 1.14701 1.20028 Alpha virt. eigenvalues -- 1.26126 1.28953 1.29575 1.31547 1.33174 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40630 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45969 1.48852 1.61264 1.62731 1.67707 Alpha virt. eigenvalues -- 1.77725 1.95864 2.00070 2.28240 2.30825 Alpha virt. eigenvalues -- 2.75436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303877 0.407704 0.438462 -0.049734 -0.044492 0.438388 2 H 0.407704 0.468715 -0.042385 0.002274 -0.002378 -0.042365 3 C 0.438462 -0.042385 5.373347 0.397094 0.387648 -0.112923 4 H -0.049734 0.002274 0.397094 0.474383 -0.024062 0.000556 5 H -0.044492 -0.002378 0.387648 -0.024062 0.471733 0.003388 6 C 0.438388 -0.042365 -0.112923 0.000556 0.003388 5.373288 7 H -0.044506 -0.002382 0.003390 -0.000042 -0.000062 0.387642 8 H -0.049706 0.002273 0.000549 0.001855 -0.000042 0.397092 9 C -0.052682 0.000010 -0.055858 -0.006399 0.001083 -0.055844 10 H 0.000010 0.000004 0.000213 0.000399 -0.000016 0.000220 11 C -0.055844 0.000220 -0.018454 0.000462 0.000187 0.093373 12 H -0.006386 0.000397 0.000460 -0.000005 -0.000011 -0.021024 13 H 0.001085 -0.000016 0.000187 -0.000011 0.000000 -0.010558 14 C -0.055858 0.000213 0.093252 -0.021017 -0.010548 -0.018454 15 H 0.001083 -0.000016 -0.010548 -0.000562 -0.000293 0.000187 16 H -0.006399 0.000399 -0.021017 0.000960 -0.000562 0.000462 7 8 9 10 11 12 1 C -0.044506 -0.049706 -0.052682 0.000010 -0.055844 -0.006386 2 H -0.002382 0.002273 0.000010 0.000004 0.000220 0.000397 3 C 0.003390 0.000549 -0.055858 0.000213 -0.018454 0.000460 4 H -0.000042 0.001855 -0.006399 0.000399 0.000462 -0.000005 5 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 -0.000011 6 C 0.387642 0.397092 -0.055844 0.000220 0.093373 -0.021024 7 H 0.471819 -0.024085 0.001085 -0.000016 -0.010558 -0.000564 8 H -0.024085 0.474392 -0.006386 0.000397 -0.021024 0.000959 9 C 0.001085 -0.006386 5.303876 0.407705 0.438388 -0.049706 10 H -0.000016 0.000397 0.407705 0.468716 -0.042365 0.002273 11 C -0.010558 -0.021024 0.438388 -0.042365 5.373288 0.397092 12 H -0.000564 0.000959 -0.049706 0.002273 0.397092 0.474392 13 H -0.000293 -0.000564 -0.044507 -0.002382 0.387642 -0.024085 14 C 0.000187 0.000460 0.438462 -0.042386 -0.112923 0.000549 15 H 0.000000 -0.000011 -0.044492 -0.002378 0.003388 -0.000042 16 H -0.000011 -0.000005 -0.049734 0.002275 0.000556 0.001855 13 14 15 16 1 C 0.001085 -0.055858 0.001083 -0.006399 2 H -0.000016 0.000213 -0.000016 0.000399 3 C 0.000187 0.093252 -0.010548 -0.021017 4 H -0.000011 -0.021017 -0.000562 0.000960 5 H 0.000000 -0.010548 -0.000293 -0.000562 6 C -0.010558 -0.018454 0.000187 0.000462 7 H -0.000293 0.000187 0.000000 -0.000011 8 H -0.000564 0.000460 -0.000011 -0.000005 9 C -0.044507 0.438462 -0.044492 -0.049734 10 H -0.002382 -0.042386 -0.002378 0.002275 11 C 0.387642 -0.112923 0.003388 0.000556 12 H -0.024085 0.000549 -0.000042 0.001855 13 H 0.471819 0.003390 -0.000062 -0.000042 14 C 0.003390 5.373348 0.387648 0.397094 15 H -0.000062 0.387648 0.471733 -0.024062 16 H -0.000042 0.397094 -0.024062 0.474383 Mulliken charges: 1 1 C -0.225002 2 H 0.207332 3 C -0.433418 4 H 0.223849 5 H 0.218426 6 C -0.433428 7 H 0.218396 8 H 0.223845 9 C -0.225002 10 H 0.207331 11 C -0.433428 12 H 0.223845 13 H 0.218396 14 C -0.433418 15 H 0.218427 16 H 0.223849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017671 3 C 0.008857 6 C 0.008813 9 C -0.017670 11 C 0.008813 14 C 0.008858 Electronic spatial extent (au): = 569.8210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6445 ZZ= -36.8757 XY= 0.0000 XZ= -2.0258 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3204 ZZ= 2.0892 XY= 0.0000 XZ= -2.0258 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0053 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0031 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0030 YYZ= 0.0000 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5792 YYYY= -308.1988 ZZZZ= -86.4994 XXXY= 0.0001 XXXZ= -13.2360 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6556 ZZZY= 0.0000 XXYY= -111.4628 XXZZ= -73.4542 YYZZ= -68.8189 XXYZ= 0.0000 YYXZ= -4.0250 ZZXY= 0.0000 N-N= 2.317718639583D+02 E-N=-1.001885191211D+03 KE= 2.312275184076D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RHF|3-21G|C6H10|DD611|02-Dec-2013|0 ||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.4080077861,0.0006346301,-0.2993261972|H,-1.78436404 42,0.0012102056,-1.3072091538|C,-0.9801633636,1.2063555205,0.242134568 5|H,-0.8418362335,1.2775869337,1.3050500546|H,-1.296768912,2.126211710 2,-0.2176117879|C,-0.981262617,-1.2057958627,0.2413923457|H,-1.2984864 938,-2.125008261,-0.2192504577|H,-0.8438162027,-1.2782651979,1.3043516 776|C,1.4080072306,-0.0006008647,0.2992825965|H,1.7843498074,-0.000399 9275,1.307170846|C,0.9802174169,-1.206634838,-0.2414949827|H,0.8427101 431,-1.2789350959,-1.3044578608|H,1.2966422474,-2.1261432641,0.2191066 808|C,0.9812098328,1.2055160693,-0.2421220575|H,1.2986137996,2.1250754 754,0.2176675347|H,0.8429432751,1.276917137,-1.3050339769||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=9.305e-009|RMSF=3.124e-00 5|Dipole=-0.0000036,0.0002107,-0.0000001|Quadrupole=-4.0668158,2.46861 86,1.5981971,0.0028021,1.4198932,-0.0005964|PG=C01 [X(C6H10)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 20:03:31 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\second approach\third approach 1st try.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4080077861,0.0006346301,-0.2993261972 H,0,-1.7843640442,0.0012102056,-1.3072091538 C,0,-0.9801633636,1.2063555205,0.2421345685 H,0,-0.8418362335,1.2775869337,1.3050500546 H,0,-1.296768912,2.1262117102,-0.2176117879 C,0,-0.981262617,-1.2057958627,0.2413923457 H,0,-1.2984864938,-2.125008261,-0.2192504577 H,0,-0.8438162027,-1.2782651979,1.3043516776 C,0,1.4080072306,-0.0006008647,0.2992825965 H,0,1.7843498074,-0.0003999275,1.307170846 C,0,0.9802174169,-1.206634838,-0.2414949827 H,0,0.8427101431,-1.2789350959,-1.3044578608 H,0,1.2966422474,-2.1261432641,0.2191066808 C,0,0.9812098328,1.2055160693,-0.2421220575 H,0,1.2986137996,2.1250754754,0.2176675347 H,0,0.8429432751,1.276917137,-1.3050339769 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0203 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.02 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.19 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2001 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4904 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8716 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.0001 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8416 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.827 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 96.4413 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 100.5799 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.9919 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8825 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8642 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8094 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5782 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4462 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.2 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1899 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4904 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8642 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 96.4463 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 100.5781 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8825 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.9918 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8095 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8416 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5799 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4413 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0001 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8716 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8271 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.5252 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 18.108 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2041 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -35.7936 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 177.7892 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4771 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0872 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4712 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2344 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7664 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8496 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4448 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -55.0236 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.9173 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 66.319 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 66.319 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.5747 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -172.3385 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -177.9173 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 59.189 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.5748 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9464 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -66.4151 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 177.8385 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.8387 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.4772 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -59.2692 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -66.415 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 172.2236 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.4772 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2335 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -164.4719 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -18.0878 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.445 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 35.8495 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -177.7663 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2033 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 18.1089 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.5261 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4773 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.7894 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.7933 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408008 0.000635 -0.299326 2 1 0 -1.784364 0.001210 -1.307209 3 6 0 -0.980163 1.206356 0.242135 4 1 0 -0.841836 1.277587 1.305050 5 1 0 -1.296769 2.126212 -0.217612 6 6 0 -0.981263 -1.205796 0.241392 7 1 0 -1.298486 -2.125008 -0.219250 8 1 0 -0.843816 -1.278265 1.304352 9 6 0 1.408007 -0.000601 0.299283 10 1 0 1.784350 -0.000400 1.307171 11 6 0 0.980217 -1.206635 -0.241495 12 1 0 0.842710 -1.278935 -1.304458 13 1 0 1.296642 -2.126143 0.219107 14 6 0 0.981210 1.205516 -0.242122 15 1 0 1.298614 2.125075 0.217668 16 1 0 0.842943 1.276917 -1.305034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389242 2.121221 0.000000 4 H 2.127247 3.056369 1.074243 0.000000 5 H 2.130054 2.437335 1.075984 1.801562 0.000000 6 C 1.389231 2.121321 2.412152 2.705180 3.378240 7 H 2.129968 2.437321 3.378193 3.756285 4.251221 8 H 2.127364 3.056458 2.705593 2.555853 3.756594 9 C 2.878936 3.573801 2.676447 2.776171 3.479415 10 H 3.573791 4.423879 3.198921 2.920635 4.042367 11 C 2.676652 3.199617 3.146349 3.447178 4.036472 12 H 2.777286 2.922379 3.448403 4.022814 4.165769 13 H 3.479524 4.043250 4.036078 4.163861 4.999903 14 C 2.676448 3.198931 2.020270 2.392161 2.457126 15 H 3.479415 4.042376 2.457126 2.546009 2.631631 16 H 2.776171 2.920647 2.392160 3.106609 2.546008 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074256 1.801406 0.000000 9 C 2.676650 3.479525 2.777283 0.000000 10 H 3.199605 4.043242 2.922363 1.075859 0.000000 11 C 2.020046 2.456908 2.392043 1.389231 2.121320 12 H 2.392045 2.545238 3.106487 2.127365 3.056459 13 H 2.456906 2.631891 2.545234 2.129967 2.437320 14 C 3.146349 4.036079 3.448401 1.389242 2.121220 15 H 4.036472 4.999904 4.165767 2.130053 2.437335 16 H 3.447176 4.163862 4.022811 2.127247 3.056370 11 12 13 14 15 11 C 0.000000 12 H 1.074256 0.000000 13 H 1.075999 1.801406 0.000000 14 C 2.412151 2.705594 3.378192 0.000000 15 H 3.378239 3.756594 4.251219 1.075984 0.000000 16 H 2.705178 2.555852 3.756284 1.074243 1.801563 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 -1.412434 -0.000120 0.277668 2 1 0 -1.804208 -0.000508 1.279658 3 6 0 -0.976859 -1.206041 -0.257145 4 1 0 -0.822272 -1.277358 -1.317812 5 1 0 -1.300882 -2.125748 0.197706 6 6 0 -0.976917 1.206111 -0.256461 7 1 0 -1.300770 2.125473 0.199245 8 1 0 -0.823148 1.278495 -1.317188 9 6 0 1.412434 -0.000126 -0.277669 10 1 0 1.804194 -0.000515 -1.279665 11 6 0 0.976924 1.206107 0.256462 12 1 0 0.823157 1.278492 1.317189 13 1 0 1.300779 2.125466 -0.199247 14 6 0 0.976854 -1.206044 0.257145 15 1 0 1.300874 -2.125753 -0.197705 16 1 0 0.822266 -1.277360 1.317812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912492 4.0343005 2.4720755 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7718639583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\second approach\third approach 1st try.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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322377 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.70D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.94D-10 5.75D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.78D-11 2.72D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D-12 5.25D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.12D-13 9.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10059 -1.03226 -0.95525 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65472 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52884 -0.50795 -0.50757 -0.50293 Alpha occ. eigenvalues -- -0.47904 -0.33718 -0.28103 Alpha virt. eigenvalues -- 0.14411 0.20687 0.28001 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34113 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41870 0.53024 0.53984 Alpha virt. eigenvalues -- 0.57309 0.57353 0.88002 0.88850 0.89371 Alpha virt. eigenvalues -- 0.93596 0.97944 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07497 1.09169 1.12127 1.14701 1.20028 Alpha virt. eigenvalues -- 1.26126 1.28953 1.29575 1.31547 1.33174 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40630 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45969 1.48852 1.61264 1.62731 1.67707 Alpha virt. eigenvalues -- 1.77725 1.95864 2.00070 2.28240 2.30825 Alpha virt. eigenvalues -- 2.75436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303876 0.407704 0.438462 -0.049734 -0.044492 0.438388 2 H 0.407704 0.468715 -0.042385 0.002274 -0.002378 -0.042365 3 C 0.438462 -0.042385 5.373348 0.397094 0.387648 -0.112923 4 H -0.049734 0.002274 0.397094 0.474383 -0.024062 0.000556 5 H -0.044492 -0.002378 0.387648 -0.024062 0.471733 0.003388 6 C 0.438388 -0.042365 -0.112923 0.000556 0.003388 5.373288 7 H -0.044506 -0.002382 0.003390 -0.000042 -0.000062 0.387642 8 H -0.049706 0.002273 0.000549 0.001855 -0.000042 0.397092 9 C -0.052682 0.000010 -0.055858 -0.006399 0.001083 -0.055844 10 H 0.000010 0.000004 0.000213 0.000399 -0.000016 0.000220 11 C -0.055844 0.000220 -0.018454 0.000462 0.000187 0.093373 12 H -0.006386 0.000397 0.000460 -0.000005 -0.000011 -0.021024 13 H 0.001085 -0.000016 0.000187 -0.000011 0.000000 -0.010558 14 C -0.055858 0.000213 0.093252 -0.021017 -0.010548 -0.018454 15 H 0.001083 -0.000016 -0.010548 -0.000562 -0.000293 0.000187 16 H -0.006399 0.000399 -0.021017 0.000960 -0.000562 0.000462 7 8 9 10 11 12 1 C -0.044506 -0.049706 -0.052682 0.000010 -0.055844 -0.006386 2 H -0.002382 0.002273 0.000010 0.000004 0.000220 0.000397 3 C 0.003390 0.000549 -0.055858 0.000213 -0.018454 0.000460 4 H -0.000042 0.001855 -0.006399 0.000399 0.000462 -0.000005 5 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 -0.000011 6 C 0.387642 0.397092 -0.055844 0.000220 0.093373 -0.021024 7 H 0.471819 -0.024085 0.001085 -0.000016 -0.010558 -0.000564 8 H -0.024085 0.474392 -0.006386 0.000397 -0.021024 0.000959 9 C 0.001085 -0.006386 5.303876 0.407705 0.438388 -0.049706 10 H -0.000016 0.000397 0.407705 0.468716 -0.042365 0.002273 11 C -0.010558 -0.021024 0.438388 -0.042365 5.373288 0.397092 12 H -0.000564 0.000959 -0.049706 0.002273 0.397092 0.474392 13 H -0.000293 -0.000564 -0.044507 -0.002382 0.387642 -0.024085 14 C 0.000187 0.000460 0.438462 -0.042386 -0.112923 0.000549 15 H 0.000000 -0.000011 -0.044492 -0.002378 0.003388 -0.000042 16 H -0.000011 -0.000005 -0.049734 0.002275 0.000556 0.001855 13 14 15 16 1 C 0.001085 -0.055858 0.001083 -0.006399 2 H -0.000016 0.000213 -0.000016 0.000399 3 C 0.000187 0.093252 -0.010548 -0.021017 4 H -0.000011 -0.021017 -0.000562 0.000960 5 H 0.000000 -0.010548 -0.000293 -0.000562 6 C -0.010558 -0.018454 0.000187 0.000462 7 H -0.000293 0.000187 0.000000 -0.000011 8 H -0.000564 0.000460 -0.000011 -0.000005 9 C -0.044507 0.438462 -0.044492 -0.049734 10 H -0.002382 -0.042386 -0.002378 0.002275 11 C 0.387642 -0.112923 0.003388 0.000556 12 H -0.024085 0.000549 -0.000042 0.001855 13 H 0.471819 0.003390 -0.000062 -0.000042 14 C 0.003390 5.373348 0.387648 0.397094 15 H -0.000062 0.387648 0.471733 -0.024062 16 H -0.000042 0.397094 -0.024062 0.474383 Mulliken charges: 1 1 C -0.225002 2 H 0.207332 3 C -0.433418 4 H 0.223849 5 H 0.218427 6 C -0.433428 7 H 0.218396 8 H 0.223845 9 C -0.225001 10 H 0.207331 11 C -0.433428 12 H 0.223845 13 H 0.218396 14 C -0.433418 15 H 0.218427 16 H 0.223849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017671 3 C 0.008857 6 C 0.008813 9 C -0.017670 11 C 0.008813 14 C 0.008858 APT charges: 1 1 C -0.212570 2 H 0.027476 3 C 0.084220 4 H -0.009718 5 H 0.018068 6 C 0.084276 7 H 0.017976 8 H -0.009728 9 C -0.212572 10 H 0.027476 11 C 0.084276 12 H -0.009728 13 H 0.017976 14 C 0.084221 15 H 0.018068 16 H -0.009717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185094 3 C 0.092570 6 C 0.092523 9 C -0.185095 11 C 0.092524 14 C 0.092571 Electronic spatial extent (au): = 569.8210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6445 ZZ= -36.8757 XY= 0.0000 XZ= -2.0258 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3204 ZZ= 2.0892 XY= 0.0000 XZ= -2.0258 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0053 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0031 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0030 YYZ= 0.0000 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5792 YYYY= -308.1988 ZZZZ= -86.4994 XXXY= 0.0001 XXXZ= -13.2360 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6556 ZZZY= 0.0000 XXYY= -111.4628 XXZZ= -73.4542 YYZZ= -68.8189 XXYZ= 0.0000 YYXZ= -4.0250 ZZXY= 0.0000 N-N= 2.317718639583D+02 E-N=-1.001885191870D+03 KE= 2.312275186197D+02 Exact polarizability: 64.161 0.000 70.927 -5.809 0.000 49.763 Approx polarizability: 63.872 0.000 69.175 -7.404 0.000 45.878 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 --- -817.8969 -6.7128 -5.4584 -0.0008 -0.0004 0.0002 Low frequencies --- 2.1226 209.5058 396.1482 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0546710 2.5604073 0.4525169 Diagonal vibrational hyperpolarizability: -0.0006966 0.0329372 0.0002985 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 -- -817.8969 209.5058 396.1482 Red. masses -- 9.8871 2.2189 6.7645 Frc consts -- 3.8969 0.0574 0.6255 IR Inten -- 5.8792 1.5767 0.0000 Raman Activ -- 0.0001 0.0000 16.8769 Depolar (P) -- 0.2917 0.2963 0.3850 Depolar (U) -- 0.4517 0.4572 0.5560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 5 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 12 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 13 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 16 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2609 422.0659 497.1199 Red. masses -- 4.3760 1.9983 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0004 6.3624 0.0000 Raman Activ -- 17.2044 0.0014 3.8767 Depolar (P) -- 0.7500 0.7500 0.5421 Depolar (U) -- 0.8571 0.8571 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 5 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.23 -0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 12 1 -0.26 -0.23 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 13 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 16 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.1996 574.9031 876.2125 Red. masses -- 1.5775 2.6381 1.6031 Frc consts -- 0.2593 0.5137 0.7251 IR Inten -- 1.2929 0.0000 172.0451 Raman Activ -- 0.0000 36.2261 0.0000 Depolar (P) -- 0.7500 0.7495 0.7483 Depolar (U) -- 0.8571 0.8568 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 5 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 13 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6865 905.3513 909.7339 Red. masses -- 1.3911 1.1814 1.1448 Frc consts -- 0.6299 0.5706 0.5582 IR Inten -- 0.0002 30.2640 0.0001 Raman Activ -- 9.7512 0.0001 0.7418 Depolar (P) -- 0.7219 0.4374 0.7500 Depolar (U) -- 0.8385 0.6086 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 5 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.31 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 8 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 9 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 12 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 13 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 14 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 16 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.2592 1087.2438 1097.1616 Red. masses -- 1.2973 1.9461 1.2725 Frc consts -- 0.7941 1.3554 0.9025 IR Inten -- 3.4628 0.0000 38.3975 Raman Activ -- 0.0000 36.4973 0.0000 Depolar (P) -- 0.3641 0.1285 0.7497 Depolar (U) -- 0.5338 0.2277 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 4 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 5 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 7 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 13 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.5224 1135.4610 1137.4629 Red. masses -- 1.0524 1.7038 1.0261 Frc consts -- 0.7605 1.2942 0.7822 IR Inten -- 0.0002 4.2619 2.7758 Raman Activ -- 3.5620 0.0000 0.0000 Depolar (P) -- 0.7500 0.7497 0.5738 Depolar (U) -- 0.8571 0.8570 0.7292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 4 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 5 1 0.26 -0.16 -0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 6 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 -0.26 -0.16 0.10 -0.31 -0.27 0.10 0.24 0.12 -0.06 8 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 12 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 13 1 -0.26 0.16 0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 0.24 0.12 -0.06 16 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0423 1222.1158 1247.4899 Red. masses -- 1.2575 1.1710 1.2330 Frc consts -- 1.0057 1.0305 1.1306 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9979 12.6606 7.7110 Depolar (P) -- 0.6650 0.0865 0.7500 Depolar (U) -- 0.7988 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 4 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 5 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 8 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 13 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 16 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.2977 1367.8948 1391.5779 Red. masses -- 1.3422 1.4590 1.8717 Frc consts -- 1.2701 1.6085 2.1355 IR Inten -- 6.1952 2.9400 0.0000 Raman Activ -- 0.0002 0.0000 23.9118 Depolar (P) -- 0.7500 0.6328 0.2108 Depolar (U) -- 0.8571 0.7751 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8971 1414.4683 1575.2748 Red. masses -- 1.3652 1.9619 1.4007 Frc consts -- 1.6034 2.3126 2.0478 IR Inten -- 0.0000 1.1726 4.9106 Raman Activ -- 26.1021 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7488 Depolar (U) -- 0.8571 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 14 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1606.0139 1677.7635 1679.4832 Red. masses -- 1.2439 1.4326 1.2232 Frc consts -- 1.8903 2.3760 2.0329 IR Inten -- 0.0000 0.1988 11.5289 Raman Activ -- 18.3083 0.0057 0.0000 Depolar (P) -- 0.7500 0.7404 0.7500 Depolar (U) -- 0.8571 0.8509 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 4 1 0.08 0.26 -0.01 0.11 0.35 -0.03 0.07 0.33 -0.05 5 1 -0.07 0.19 0.29 0.01 0.08 0.30 -0.07 0.15 0.32 6 6 0.00 0.00 0.02 0.01 -0.07 0.02 0.01 0.06 -0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.28 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 -0.11 0.33 0.03 0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.02 0.01 -0.06 -0.03 12 1 -0.08 -0.26 0.02 0.11 0.33 -0.03 0.07 0.33 -0.05 13 1 0.07 -0.19 -0.29 0.01 0.08 0.28 -0.07 0.15 0.32 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.30 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.01 -0.11 0.35 0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7322 1732.0770 3299.1508 Red. masses -- 1.2187 2.5187 1.0604 Frc consts -- 2.0283 4.4520 6.8003 IR Inten -- 0.0001 0.0000 18.7867 Raman Activ -- 18.7583 3.3076 0.6145 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 3 6 -0.01 0.05 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 4 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.22 5 1 0.06 -0.15 -0.32 0.03 -0.02 -0.22 0.10 0.28 -0.15 6 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 -0.01 0.03 -0.01 7 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.12 -0.35 -0.18 8 1 -0.08 0.33 0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.29 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 11 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 -0.01 -0.03 -0.01 12 1 0.08 0.33 -0.05 0.04 0.32 -0.06 -0.05 0.01 0.29 13 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.12 0.35 -0.18 14 6 0.01 0.05 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 0.10 -0.28 -0.15 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.22 34 35 36 A A A Frequencies -- 3299.6492 3303.9482 3306.0078 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8072 IR Inten -- 0.2394 0.0219 42.1465 Raman Activ -- 48.0642 148.6729 0.0632 Depolar (P) -- 0.7500 0.2694 0.3378 Depolar (U) -- 0.8571 0.4245 0.5050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 0.03 -0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 -0.06 0.01 0.35 -0.04 0.01 0.22 0.06 -0.02 -0.34 5 1 0.12 0.35 -0.19 0.10 0.29 -0.15 -0.11 -0.32 0.17 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 -0.10 0.28 0.15 0.10 -0.30 -0.16 0.11 -0.30 -0.16 8 1 0.05 0.01 -0.29 -0.04 -0.01 0.24 -0.05 -0.02 0.33 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.05 -0.01 -0.29 0.04 -0.01 -0.24 0.05 -0.02 -0.33 13 1 -0.10 -0.28 0.15 -0.10 -0.30 0.16 -0.11 -0.30 0.16 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.12 -0.35 -0.19 -0.10 0.29 0.15 0.11 -0.32 -0.17 16 1 -0.06 -0.01 0.35 0.04 0.01 -0.22 -0.06 -0.02 0.34 37 38 39 A A A Frequencies -- 3316.8090 3319.3952 3372.4352 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0504 7.0345 7.4690 IR Inten -- 26.5523 0.0001 6.2723 Raman Activ -- 0.0002 320.2713 0.0508 Depolar (P) -- 0.7483 0.1412 0.6464 Depolar (U) -- 0.8560 0.2475 0.7852 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.35 5 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.30 0.14 8 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.37 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.37 13 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.35 40 41 42 A A A Frequencies -- 3378.0717 3378.4240 3382.9472 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4886 7.4993 IR Inten -- 0.0027 0.0222 43.2481 Raman Activ -- 124.8643 93.2199 0.0430 Depolar (P) -- 0.6430 0.7500 0.7500 Depolar (U) -- 0.7827 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 4 1 0.06 -0.03 -0.35 -0.05 0.03 0.37 -0.06 0.03 0.37 5 1 0.10 0.29 -0.14 -0.09 -0.27 0.13 -0.09 -0.28 0.13 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.09 -0.28 -0.13 0.10 -0.28 -0.14 -0.09 0.26 0.13 8 1 0.06 0.03 -0.34 0.06 0.03 -0.38 -0.05 -0.03 0.35 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.06 0.03 0.34 0.06 -0.03 -0.38 -0.05 0.03 0.35 13 1 -0.09 -0.28 0.13 0.10 0.28 -0.14 -0.09 -0.26 0.13 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.10 0.29 0.14 -0.09 0.27 0.13 -0.09 0.28 0.13 16 1 -0.06 -0.03 0.35 -0.05 -0.03 0.37 -0.06 -0.03 0.37 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.08283 447.34922 730.05100 X 0.99990 0.00000 -0.01382 Y 0.00000 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19362 0.11864 Rotational constants (GHZ): 4.59125 4.03430 2.47208 1 imaginary frequencies ignored. Zero-point vibrational energy 400720.7 (Joules/Mol) 95.77454 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.43 569.97 603.22 607.26 715.24 (Kelvin) 759.96 827.16 1260.67 1261.35 1302.60 1308.90 1466.48 1564.30 1578.57 1593.48 1633.67 1636.55 1676.23 1758.35 1794.86 1823.36 1968.09 2002.17 2031.40 2035.10 2266.47 2310.69 2413.92 2416.40 2418.20 2492.07 4746.74 4747.45 4753.64 4756.60 4772.14 4775.86 4852.18 4860.29 4860.79 4867.30 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158930 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.846 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.777 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.809912D-57 -57.091562 -131.458180 Total V=0 0.129294D+14 13.111579 30.190527 Vib (Bot) 0.216049D-69 -69.665448 -160.410622 Vib (Bot) 1 0.948210D+00 -0.023095 -0.053179 Vib (Bot) 2 0.451188D+00 -0.345642 -0.795871 Vib (Bot) 3 0.419044D+00 -0.377741 -0.869781 Vib (Bot) 4 0.415366D+00 -0.381569 -0.878595 Vib (Bot) 5 0.331455D+00 -0.479576 -1.104264 Vib (Bot) 6 0.303289D+00 -0.518144 -1.193070 Vib (Bot) 7 0.266409D+00 -0.574451 -1.322723 Vib (V=0) 0.344900D+01 0.537693 1.238085 Vib (V=0) 1 0.157196D+01 0.196442 0.452325 Vib (V=0) 2 0.117348D+01 0.069474 0.159971 Vib (V=0) 3 0.115238D+01 0.061595 0.141828 Vib (V=0) 4 0.115002D+01 0.060706 0.139781 Vib (V=0) 5 0.109989D+01 0.041347 0.095206 Vib (V=0) 6 0.108479D+01 0.035347 0.081390 Vib (V=0) 7 0.106655D+01 0.027979 0.064425 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128259D+06 5.108088 11.761808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005967 0.000069862 0.000009720 2 1 -0.000002693 -0.000011470 0.000011828 3 6 -0.000051855 0.000010926 -0.000013735 4 1 -0.000010494 0.000014331 -0.000005599 5 1 0.000018694 0.000020236 0.000007927 6 6 -0.000010155 -0.000113107 0.000001670 7 1 0.000012190 -0.000014380 0.000006046 8 1 0.000003538 0.000023648 -0.000008758 9 6 -0.000006726 0.000069814 -0.000009679 10 1 0.000003382 -0.000011445 -0.000012067 11 6 0.000010016 -0.000113284 -0.000001286 12 1 -0.000003369 0.000023683 0.000008719 13 1 -0.000012269 -0.000014445 -0.000006222 14 6 0.000051830 0.000011021 0.000013826 15 1 -0.000018896 0.000020293 -0.000007924 16 1 0.000010841 0.000014317 0.000005534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113284 RMS 0.000031245 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090483 RMS 0.000018645 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07445 0.00547 0.01089 0.01453 0.01664 Eigenvalues --- 0.02073 0.02901 0.03080 0.04510 0.04663 Eigenvalues --- 0.04989 0.05231 0.06164 0.06299 0.06415 Eigenvalues --- 0.06667 0.06716 0.06841 0.07157 0.08324 Eigenvalues --- 0.08364 0.08704 0.10416 0.12712 0.13929 Eigenvalues --- 0.16255 0.17261 0.18093 0.36664 0.38832 Eigenvalues --- 0.38927 0.39059 0.39132 0.39255 0.39260 Eigenvalues --- 0.39638 0.39715 0.39820 0.39823 0.47171 Eigenvalues --- 0.51486 0.54413 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 R3 1 0.55172 -0.55161 -0.14746 -0.14746 0.14746 R11 D41 D5 D36 D10 1 0.14746 -0.11267 -0.11267 -0.11265 -0.11265 Angle between quadratic step and forces= 73.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050337 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62529 0.00003 0.00000 0.00005 0.00005 2.62534 R3 2.62527 0.00009 0.00000 0.00007 0.00007 2.62534 R4 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R5 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R6 3.81776 0.00003 0.00000 0.00031 0.00031 3.81806 R7 2.03334 0.00001 0.00000 -0.00001 -0.00001 2.03333 R8 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R9 3.81733 0.00001 0.00000 0.00073 0.00073 3.81806 R10 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R11 2.62527 0.00009 0.00000 0.00007 0.00007 2.62534 R12 2.62529 0.00003 0.00000 0.00005 0.00005 2.62534 R13 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R14 2.03334 0.00001 0.00000 -0.00001 -0.00001 2.03333 R15 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R16 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 A1 2.06280 0.00000 0.00000 0.00002 0.00002 2.06283 A2 2.06298 -0.00003 0.00000 -0.00015 -0.00015 2.06283 A3 2.10295 0.00003 0.00000 0.00019 0.00019 2.10314 A4 2.07470 -0.00001 0.00000 0.00004 0.00004 2.07474 A5 2.07694 0.00002 0.00000 0.00013 0.00013 2.07707 A6 1.77747 0.00000 0.00000 0.00015 0.00015 1.77762 A7 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A8 1.68322 0.00000 0.00000 -0.00006 -0.00006 1.68316 A9 1.75545 -0.00001 0.00000 -0.00017 -0.00017 1.75528 A10 2.07680 0.00002 0.00000 0.00027 0.00027 2.07707 A11 2.07489 -0.00002 0.00000 -0.00015 -0.00015 2.07474 A12 1.77787 -0.00001 0.00000 -0.00024 -0.00024 1.77762 A13 1.98635 0.00000 0.00000 0.00016 0.00016 1.98651 A14 1.75542 -0.00001 0.00000 -0.00014 -0.00014 1.75528 A15 1.68330 0.00001 0.00000 -0.00014 -0.00014 1.68316 A16 2.06298 -0.00003 0.00000 -0.00015 -0.00015 2.06283 A17 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A18 2.10295 0.00003 0.00000 0.00019 0.00019 2.10314 A19 1.77786 -0.00001 0.00000 -0.00024 -0.00024 1.77762 A20 1.68330 0.00001 0.00000 -0.00014 -0.00015 1.68316 A21 1.75542 -0.00001 0.00000 -0.00013 -0.00013 1.75528 A22 2.07489 -0.00002 0.00000 -0.00015 -0.00015 2.07474 A23 2.07680 0.00002 0.00000 0.00028 0.00028 2.07707 A24 1.98635 0.00000 0.00000 0.00016 0.00016 1.98651 A25 1.77747 0.00000 0.00000 0.00015 0.00015 1.77762 A26 1.75545 -0.00001 0.00000 -0.00017 -0.00017 1.75528 A27 1.68322 0.00000 0.00000 -0.00006 -0.00006 1.68316 A28 2.07694 0.00002 0.00000 0.00013 0.00013 2.07707 A29 2.07470 -0.00001 0.00000 0.00004 0.00004 2.07474 A30 1.98666 -0.00001 0.00000 -0.00015 -0.00015 1.98651 D1 2.87151 0.00000 0.00000 -0.00047 -0.00047 2.87104 D2 0.31604 -0.00001 0.00000 -0.00048 -0.00048 0.31556 D3 -1.59181 0.00000 0.00000 -0.00043 -0.00043 -1.59224 D4 -0.62472 -0.00001 0.00000 -0.00032 -0.00032 -0.62503 D5 3.10301 -0.00001 0.00000 -0.00032 -0.00032 3.10268 D6 1.19515 0.00000 0.00000 -0.00028 -0.00028 1.19487 D7 -0.31568 0.00001 0.00000 0.00012 0.00012 -0.31556 D8 -2.87056 -0.00001 0.00000 -0.00047 -0.00047 -2.87103 D9 1.59234 0.00000 0.00000 -0.00010 -0.00010 1.59224 D10 -3.10261 0.00000 0.00000 -0.00007 -0.00007 -3.10268 D11 0.62569 -0.00001 0.00000 -0.00066 -0.00066 0.62503 D12 -1.19459 -0.00001 0.00000 -0.00029 -0.00029 -1.19487 D13 -0.96034 0.00002 0.00000 0.00084 0.00084 -0.95950 D14 -3.10524 0.00000 0.00000 0.00071 0.00071 -3.10453 D15 1.15748 0.00002 0.00000 0.00091 0.00091 1.15839 D16 1.15748 0.00002 0.00000 0.00091 0.00091 1.15839 D17 -0.98742 0.00000 0.00000 0.00077 0.00077 -0.98664 D18 -3.00787 0.00001 0.00000 0.00098 0.00098 -3.00690 D19 -3.10524 0.00000 0.00000 0.00071 0.00071 -3.10453 D20 1.03304 -0.00002 0.00000 0.00057 0.00057 1.03362 D21 -0.98742 0.00000 0.00000 0.00077 0.00077 -0.98664 D22 0.95900 -0.00003 0.00000 0.00050 0.00050 0.95950 D23 -1.15916 -0.00001 0.00000 0.00077 0.00077 -1.15839 D24 3.10387 -0.00001 0.00000 0.00067 0.00067 3.10453 D25 3.10387 -0.00001 0.00000 0.00066 0.00066 3.10453 D26 0.98571 0.00001 0.00000 0.00093 0.00093 0.98664 D27 -1.03444 0.00001 0.00000 0.00083 0.00083 -1.03362 D28 -1.15916 -0.00001 0.00000 0.00077 0.00077 -1.15839 D29 3.00587 0.00001 0.00000 0.00103 0.00103 3.00690 D30 0.98571 0.00001 0.00000 0.00093 0.00093 0.98664 D31 1.59233 0.00000 0.00000 -0.00008 -0.00008 1.59224 D32 -2.87058 -0.00001 0.00000 -0.00046 -0.00046 -2.87103 D33 -0.31569 0.00001 0.00000 0.00013 0.00013 -0.31556 D34 -1.19459 -0.00001 0.00000 -0.00028 -0.00028 -1.19487 D35 0.62569 -0.00001 0.00000 -0.00066 -0.00066 0.62503 D36 -3.10261 0.00000 0.00000 -0.00008 -0.00008 -3.10268 D37 -1.59180 0.00000 0.00000 -0.00045 -0.00045 -1.59224 D38 0.31606 -0.00001 0.00000 -0.00049 -0.00049 0.31556 D39 2.87152 0.00000 0.00000 -0.00049 -0.00049 2.87104 D40 1.19515 -0.00001 0.00000 -0.00028 -0.00028 1.19487 D41 3.10301 -0.00001 0.00000 -0.00033 -0.00033 3.10268 D42 -0.62471 -0.00001 0.00000 -0.00032 -0.00032 -0.62503 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.010179D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0203 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,11) 2.02 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.19 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2001 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4904 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8716 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0001 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8416 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.827 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4413 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.5799 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.9919 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8825 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8642 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8094 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5782 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4462 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.2 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1899 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4904 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8642 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.4463 -DE/DX = 0.0 ! ! A21 A(6,11,13) 100.5781 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8825 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.9918 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8095 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8416 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5799 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4413 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0001 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8716 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8271 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5252 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.108 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2041 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.7936 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7892 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4771 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0872 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4712 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2344 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7664 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8496 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4448 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -55.0236 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.9173 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 66.319 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 66.319 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.5747 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -172.3385 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -177.9173 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 59.189 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.5748 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9464 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -66.4151 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 177.8385 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8387 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.4772 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -59.2692 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.415 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 172.2236 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.4772 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2335 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.4719 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -18.0878 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.445 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 35.8495 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.7663 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2033 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.1089 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.5261 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4773 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7894 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.7933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RHF|3-21G|C6H10|DD611|02-Dec-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.4080077861,0.0006346301,-0.2993261972|H,-1. 7843640442,0.0012102056,-1.3072091538|C,-0.9801633636,1.2063555205,0.2 421345685|H,-0.8418362335,1.2775869337,1.3050500546|H,-1.296768912,2.1 262117102,-0.2176117879|C,-0.981262617,-1.2057958627,0.2413923457|H,-1 .2984864938,-2.125008261,-0.2192504577|H,-0.8438162027,-1.2782651979,1 .3043516776|C,1.4080072306,-0.0006008647,0.2992825965|H,1.7843498074,- 0.0003999275,1.307170846|C,0.9802174169,-1.206634838,-0.2414949827|H,0 .8427101431,-1.2789350959,-1.3044578608|H,1.2966422474,-2.1261432641,0 .2191066808|C,0.9812098328,1.2055160693,-0.2421220575|H,1.2986137996,2 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00000793,0.00001016,0.00011311,-0.00000167,-0.00001219,0.00001438,-0.0 0000605,-0.00000354,-0.00002365,0.00000876,0.00000673,-0.00006981,0.00 000968,-0.00000338,0.00001145,0.00001207,-0.00001002,0.00011328,0.0000 0129,0.00000337,-0.00002368,-0.00000872,0.00001227,0.00001445,0.000006 22,-0.00005183,-0.00001102,-0.00001383,0.00001890,-0.00002029,0.000007 92,-0.00001084,-0.00001432,-0.00000553|||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 20:03:39 2013.