Entering Link 1 = C:\G09W\l1.exe PID= 4516. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\CHAIR_TS_321G.chk -------------------------------------- # opt freq rhf/3-21g geom=connectivity -------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- CHAIR_TS_MINIMIZE_FRE --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.51903 -0.07679 -0.27773 H -1.61526 -0.10918 -1.35029 C -2.06613 -1.02303 0.45488 H -2.61335 -1.83464 0.01455 H -1.98681 -1.02825 1.5269 C -0.73073 1.08965 0.26239 H -1.20675 2.01775 -0.0427 H -0.72588 1.06609 1.34701 C 1.51906 -0.07631 0.27773 H 1.61529 -0.10867 1.35029 C 2.06645 -1.02238 -0.45488 H 2.61392 -1.83382 -0.01454 H 1.98714 -1.02763 -1.52689 C 0.73039 1.08988 -0.26239 H 1.20611 2.01813 0.04269 H 0.72554 1.06631 -1.34701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,6) 1.5079 estimate D2E/DX2 ! ! R4 R(3,4) 1.0733 estimate D2E/DX2 ! ! R5 R(3,5) 1.075 estimate D2E/DX2 ! ! R6 R(6,7) 1.0868 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,14) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3158 estimate D2E/DX2 ! ! R11 R(9,14) 1.5079 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.075 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7052 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2483 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.045 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8254 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8742 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.3344 estimate D2E/DX2 ! ! A8 A(1,6,8) 110.099 estimate D2E/DX2 ! ! A9 A(1,6,14) 111.7805 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5277 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.4946 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.4955 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7052 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2483 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.045 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8254 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8741 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.3 estimate D2E/DX2 ! ! A19 A(6,14,9) 111.7805 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.4947 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4956 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.3343 estimate D2E/DX2 ! ! A23 A(9,14,16) 110.0989 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5277 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1322 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.6328 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.663 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.102 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 59.4228 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 177.344 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -60.7241 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -121.0278 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -3.1065 estimate D2E/DX2 ! ! D10 D(3,1,6,14) 118.8254 estimate D2E/DX2 ! ! D11 D(1,6,14,9) -67.1967 estimate D2E/DX2 ! ! D12 D(1,6,14,15) 172.1659 estimate D2E/DX2 ! ! D13 D(1,6,14,16) 55.0814 estimate D2E/DX2 ! ! D14 D(7,6,14,9) 172.1659 estimate D2E/DX2 ! ! D15 D(7,6,14,15) 51.5284 estimate D2E/DX2 ! ! D16 D(7,6,14,16) -65.556 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 55.0814 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -65.556 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 177.3595 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -0.1323 estimate D2E/DX2 ! ! D21 D(10,9,11,13) 179.6328 estimate D2E/DX2 ! ! D22 D(14,9,11,12) -179.663 estimate D2E/DX2 ! ! D23 D(14,9,11,13) 0.1021 estimate D2E/DX2 ! ! D24 D(10,9,14,6) -60.724 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 59.4229 estimate D2E/DX2 ! ! D26 D(10,9,14,16) 177.3441 estimate D2E/DX2 ! ! D27 D(11,9,14,6) 118.8253 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -121.0278 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -3.1066 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519033 -0.076792 -0.277727 2 1 0 -1.615258 -0.109175 -1.350292 3 6 0 -2.066133 -1.023030 0.454880 4 1 0 -2.613346 -1.834639 0.014545 5 1 0 -1.986812 -1.028255 1.526895 6 6 0 -0.730728 1.089650 0.262388 7 1 0 -1.206747 2.017751 -0.042698 8 1 0 -0.725876 1.066089 1.347008 9 6 0 1.519058 -0.076314 0.277727 10 1 0 1.615292 -0.108665 1.350293 11 6 0 2.066455 -1.022382 -0.454878 12 1 0 2.613923 -1.833817 -0.014542 13 1 0 1.987135 -1.027633 -1.526893 14 6 0 0.730385 1.089879 -0.262390 15 1 0 1.206113 2.018130 0.042694 16 1 0 0.725541 1.066314 -1.347010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315826 2.072936 0.000000 4 H 2.091165 2.415820 1.073334 0.000000 5 H 2.093026 3.043183 1.074958 1.824829 0.000000 6 C 1.507891 2.195521 2.506746 3.486709 2.768076 7 H 2.130697 2.529920 3.198824 4.101549 3.514296 8 H 2.138934 3.073707 2.637537 3.708399 2.451244 9 C 3.088450 3.532062 3.712310 4.498637 3.841580 10 H 3.532061 4.210655 3.897527 4.758633 3.721826 11 C 3.712310 3.897528 4.231542 4.772909 4.511810 12 H 4.498636 4.758633 4.772909 5.227350 4.918508 13 H 3.841579 3.721826 4.511810 4.918507 5.011774 14 C 2.534016 2.850141 3.577621 4.450847 3.882163 15 H 3.452215 3.798154 4.486217 5.425209 4.655973 16 H 2.736452 2.619375 3.924998 4.627907 4.472517 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751622 0.000000 9 C 2.534017 3.452216 2.736453 0.000000 10 H 2.850141 3.798154 2.619375 1.077360 0.000000 11 C 3.577622 4.486218 3.924999 1.315826 2.072937 12 H 4.450847 5.425209 4.627908 2.091164 2.415820 13 H 3.882163 4.655973 4.472517 2.093026 3.043184 14 C 1.552496 2.159095 2.170581 1.507892 2.195521 15 H 2.159096 2.414371 2.517975 2.130697 2.529921 16 H 2.170582 2.517975 3.060122 2.138934 3.073707 11 12 13 14 15 11 C 0.000000 12 H 1.073333 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506747 3.486709 2.768076 0.000000 15 H 3.198825 4.101549 3.514295 1.086758 0.000000 16 H 2.637537 3.708398 2.451243 1.084887 1.751622 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 -1.475186 -0.078992 -0.456569 2 1 0 -1.443062 -0.111359 -1.532963 3 6 0 -2.105749 -1.025145 0.205687 4 1 0 -2.596783 -1.836667 -0.296669 5 1 0 -2.154598 -1.030383 1.279522 6 6 0 -0.756596 1.087326 0.173563 7 1 0 -1.192771 2.015502 -0.185998 8 1 0 -0.880888 1.063763 1.251049 9 6 0 1.475187 -0.078991 0.456569 10 1 0 1.443061 -0.111358 1.532964 11 6 0 2.105749 -1.025144 -0.205687 12 1 0 2.596784 -1.836666 0.296669 13 1 0 2.154598 -1.030382 -1.279522 14 6 0 0.756595 1.087326 -0.173563 15 1 0 1.192770 2.015502 0.185998 16 1 0 0.880887 1.063763 -1.251049 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5323211 2.2749922 1.8234588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2365044581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691578517 A.U. after 11 cycles Convg = 0.4440D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19376 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36340 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01878 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62491 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77848 1.97616 2.18221 2.27664 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267900 0.398272 0.548310 -0.051179 -0.054758 0.268848 2 H 0.398272 0.462425 -0.040427 -0.002170 0.002328 -0.041344 3 C 0.548310 -0.040427 5.185859 0.396277 0.399826 -0.078621 4 H -0.051179 -0.002170 0.396277 0.467700 -0.021811 0.002621 5 H -0.054758 0.002328 0.399826 -0.021811 0.471515 -0.002003 6 C 0.268848 -0.041344 -0.078621 0.002621 -0.002003 5.459647 7 H -0.048454 -0.000442 0.000915 -0.000063 0.000067 0.387635 8 H -0.049949 0.002264 0.001886 0.000054 0.002350 0.391173 9 C 0.001073 0.000144 0.000819 0.000007 0.000060 -0.091710 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000210 11 C 0.000819 0.000025 -0.000011 0.000009 0.000002 0.000742 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091711 -0.000210 0.000742 -0.000071 -0.000006 0.246641 15 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044727 16 H -0.001502 0.001932 0.000118 0.000000 0.000006 -0.041276 7 8 9 10 11 12 1 C -0.048454 -0.049949 0.001073 0.000144 0.000819 0.000007 2 H -0.000442 0.002264 0.000144 0.000013 0.000025 0.000000 3 C 0.000915 0.001886 0.000819 0.000025 -0.000011 0.000009 4 H -0.000063 0.000054 0.000007 0.000000 0.000009 0.000000 5 H 0.000067 0.002350 0.000060 0.000032 0.000002 0.000000 6 C 0.387635 0.391173 -0.091710 -0.000210 0.000742 -0.000071 7 H 0.504489 -0.023300 0.003914 -0.000032 -0.000048 0.000001 8 H -0.023300 0.500304 -0.001502 0.001932 0.000118 0.000000 9 C 0.003914 -0.001502 5.267899 0.398272 0.548310 -0.051179 10 H -0.000032 0.001932 0.398272 0.462425 -0.040427 -0.002170 11 C -0.000048 0.000118 0.548310 -0.040427 5.185859 0.396277 12 H 0.000001 0.000000 -0.051179 -0.002170 0.396277 0.467700 13 H 0.000000 0.000006 -0.054758 0.002328 0.399826 -0.021811 14 C -0.044727 -0.041276 0.268848 -0.041344 -0.078621 0.002621 15 H -0.001539 -0.000988 -0.048454 -0.000442 0.000915 -0.000063 16 H -0.000988 0.002894 -0.049949 0.002264 0.001886 0.000054 13 14 15 16 1 C 0.000060 -0.091711 0.003914 -0.001502 2 H 0.000032 -0.000210 -0.000032 0.001932 3 C 0.000002 0.000742 -0.000048 0.000118 4 H 0.000000 -0.000071 0.000001 0.000000 5 H 0.000000 -0.000006 0.000000 0.000006 6 C -0.000006 0.246641 -0.044727 -0.041276 7 H 0.000000 -0.044727 -0.001539 -0.000988 8 H 0.000006 -0.041276 -0.000988 0.002894 9 C -0.054758 0.268848 -0.048454 -0.049949 10 H 0.002328 -0.041344 -0.000442 0.002264 11 C 0.399826 -0.078621 0.000915 0.001886 12 H -0.021811 0.002621 -0.000063 0.000054 13 H 0.471515 -0.002003 0.000067 0.002350 14 C -0.002003 5.459647 0.387635 0.391173 15 H 0.000067 0.387635 0.504490 -0.023300 16 H 0.002350 0.391173 -0.023300 0.500304 Mulliken atomic charges: 1 1 C -0.191794 2 H 0.217191 3 C -0.415682 4 H 0.208624 5 H 0.202394 6 C -0.457338 7 H 0.222572 8 H 0.214035 9 C -0.191794 10 H 0.217190 11 C -0.415682 12 H 0.208624 13 H 0.202394 14 C -0.457338 15 H 0.222572 16 H 0.214035 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025396 3 C -0.004665 6 C -0.020731 9 C 0.025396 11 C -0.004665 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.6775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0076 YY= -38.1955 ZZ= -36.2615 XY= 0.0000 XZ= -0.0920 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1860 YY= 0.6260 ZZ= 2.5600 XY= 0.0000 XZ= -0.0920 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8832 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7066 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9501 YYZ= 0.0000 XYZ= 0.1395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.7974 YYYY= -258.8168 ZZZZ= -93.3986 XXXY= -0.0001 XXXZ= -1.9504 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.8167 ZZZY= 0.0000 XXYY= -133.4749 XXZZ= -116.6295 YYZZ= -61.2712 XXYZ= 0.0000 YYXZ= 3.0781 ZZXY= 0.0000 N-N= 2.192365044581D+02 E-N=-9.767343285907D+02 KE= 2.312753348568D+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 -0.000154191 -0.000369350 0.000099008 2 1 0.000028435 -0.000064069 0.000328129 3 6 -0.000028631 0.000377047 0.000028376 4 1 -0.000012279 0.000008149 0.000029146 5 1 -0.000039739 0.000076411 -0.000340160 6 6 -0.000016816 -0.000000059 -0.000031631 7 1 0.000015046 -0.000030004 -0.000000362 8 1 -0.000009227 0.000001772 -0.000039823 9 6 0.000153906 -0.000369456 -0.000098388 10 1 -0.000028339 -0.000064042 -0.000328727 11 6 0.000028029 0.000378090 -0.000028677 12 1 0.000012662 0.000007521 -0.000028844 13 1 0.000039772 0.000076307 0.000340179 14 6 0.000017380 -0.000000111 0.000031598 15 1 -0.000015148 -0.000030026 0.000000330 16 1 0.000009140 0.000001821 0.000039845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378090 RMS 0.000152091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000773764 RMS 0.000213966 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12730 0.12730 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.24555283D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02654872 RMS(Int)= 0.00022665 Iteration 2 RMS(Cart)= 0.00033192 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R5 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R7 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R8 2.93379 0.00023 0.00000 0.00084 0.00084 2.93463 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R13 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R14 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A2 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A3 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A5 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A7 1.90825 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A9 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.89359 -0.00035 0.00000 -0.00239 -0.00238 1.89120 A12 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A13 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A14 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A15 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A17 2.12710 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A19 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A20 1.89359 -0.00035 0.00000 -0.00239 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00054 D2 3.13518 0.00010 0.00000 0.00469 0.00469 3.13988 D3 -3.13571 -0.00007 0.00000 -0.00373 -0.00373 -3.13944 D4 0.00178 -0.00001 0.00000 -0.00188 -0.00188 -0.00010 D5 1.03712 0.00011 0.00000 0.01639 0.01639 1.05351 D6 3.09524 -0.00005 0.00000 0.01453 0.01453 3.10977 D7 -1.05984 0.00016 0.00000 0.01760 0.01760 -1.04224 D8 -2.11233 0.00022 0.00000 0.02270 0.02270 -2.08963 D9 -0.05422 0.00006 0.00000 0.02084 0.02084 -0.03338 D10 2.07389 0.00027 0.00000 0.02391 0.02391 2.09780 D11 -1.17280 0.00001 0.00000 0.01512 0.01511 -1.15769 D12 3.00486 -0.00003 0.00000 0.01556 0.01556 3.02042 D13 0.96135 0.00009 0.00000 0.01733 0.01733 0.97868 D14 3.00486 -0.00003 0.00000 0.01556 0.01556 3.02042 D15 0.89934 -0.00006 0.00000 0.01600 0.01600 0.91534 D16 -1.14417 0.00006 0.00000 0.01777 0.01777 -1.12640 D17 0.96135 0.00009 0.00000 0.01733 0.01733 0.97868 D18 -1.14417 0.00006 0.00000 0.01777 0.01777 -1.12640 D19 3.09551 0.00018 0.00000 0.01954 0.01954 3.11505 D20 -0.00231 0.00004 0.00000 0.00285 0.00285 0.00054 D21 3.13518 0.00010 0.00000 0.00470 0.00470 3.13988 D22 -3.13571 -0.00007 0.00000 -0.00373 -0.00373 -3.13944 D23 0.00178 -0.00001 0.00000 -0.00188 -0.00188 -0.00010 D24 -1.05983 0.00016 0.00000 0.01759 0.01759 -1.04224 D25 1.03713 0.00011 0.00000 0.01639 0.01639 1.05351 D26 3.09524 -0.00005 0.00000 0.01453 0.01453 3.10977 D27 2.07389 0.00027 0.00000 0.02391 0.02391 2.09780 D28 -2.11233 0.00022 0.00000 0.02270 0.02270 -2.08963 D29 -0.05422 0.00006 0.00000 0.02085 0.02085 -0.03337 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082676 0.001800 NO RMS Displacement 0.026486 0.001200 NO Predicted change in Energy=-2.642567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519928 -0.086994 -0.272267 2 1 0 -1.600223 -0.137900 -1.344945 3 6 0 -2.090095 -1.012544 0.468447 4 1 0 -2.638752 -1.826695 0.034693 5 1 0 -2.030563 -0.996390 1.541138 6 6 0 -0.731940 1.083498 0.259647 7 1 0 -1.207042 2.008679 -0.055402 8 1 0 -0.731990 1.069931 1.344390 9 6 0 1.519955 -0.086516 0.272267 10 1 0 1.600266 -0.137395 1.344945 11 6 0 2.090414 -1.011888 -0.468445 12 1 0 2.639327 -1.825865 -0.034689 13 1 0 2.030876 -0.995754 -1.541136 14 6 0 0.731599 1.083727 -0.259649 15 1 0 1.206411 2.009058 0.055398 16 1 0 0.731654 1.070158 -1.344392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076883 0.000000 3 C 1.315443 2.072044 0.000000 4 H 2.091065 2.415361 1.073317 0.000000 5 H 2.091934 3.041656 1.074463 1.824467 0.000000 6 C 1.507949 2.195551 2.506307 3.486511 2.766690 7 H 2.129970 2.534821 3.190923 4.094876 3.501081 8 H 2.138434 3.073305 2.635987 3.706952 2.448404 9 C 3.088270 3.514759 3.732088 4.514367 3.878670 10 H 3.514759 4.180746 3.892673 4.747607 3.736212 11 C 3.732089 3.892673 4.284206 4.825149 4.584878 12 H 4.514368 4.747608 4.825150 5.278535 4.997912 13 H 3.878671 3.736213 4.584878 4.997912 5.098597 14 C 2.537740 2.847391 3.589768 4.462786 3.898623 15 H 3.454522 3.800998 4.490839 5.431271 4.660272 16 H 2.749195 2.626225 3.947949 4.653307 4.497415 6 7 8 9 10 6 C 0.000000 7 H 1.086710 0.000000 8 H 1.084827 1.751096 0.000000 9 C 2.537740 3.454522 2.749195 0.000000 10 H 2.847391 3.800998 2.626225 1.076883 0.000000 11 C 3.589768 4.490839 3.947949 1.315443 2.072044 12 H 4.462787 5.431271 4.653308 2.091065 2.415361 13 H 3.898623 4.660272 4.497415 2.091934 3.041656 14 C 1.552938 2.157679 2.171457 1.507949 2.195551 15 H 2.157680 2.415994 2.510151 2.129970 2.534820 16 H 2.171457 2.510151 3.061340 2.138434 3.073305 11 12 13 14 15 11 C 0.000000 12 H 1.073317 0.000000 13 H 1.074463 1.824467 0.000000 14 C 2.506307 3.486511 2.766690 0.000000 15 H 3.190922 4.094875 3.501080 1.086710 0.000000 16 H 2.635987 3.706952 2.448404 1.084827 1.751096 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 -1.473829 -0.087918 -0.460631 2 1 0 -1.419048 -0.138811 -1.534914 3 6 0 -2.132485 -1.013380 0.202757 4 1 0 -2.622575 -1.827444 -0.296362 5 1 0 -2.207872 -0.997237 1.274451 6 6 0 -0.758543 1.082449 0.165880 7 1 0 -1.190266 2.007705 -0.206215 8 1 0 -0.894558 1.068881 1.242061 9 6 0 1.473829 -0.087919 0.460631 10 1 0 1.419048 -0.138812 1.534914 11 6 0 2.132486 -1.013379 -0.202757 12 1 0 2.622576 -1.827444 0.296362 13 1 0 2.207872 -0.997236 -1.274451 14 6 0 0.758543 1.082449 -0.165880 15 1 0 1.190266 2.007705 0.206216 16 1 0 0.894558 1.068881 -1.242061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5980291 2.2418212 1.8083903 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0095831512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691618294 A.U. after 10 cycles Convg = 0.7590D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057967 0.000115029 -0.000127395 2 1 0.000209167 -0.000139182 -0.000027450 3 6 -0.000225033 0.000047370 0.000103795 4 1 -0.000017758 0.000028003 0.000005448 5 1 0.000064846 -0.000068277 0.000060673 6 6 0.000302117 -0.000002120 -0.000120887 7 1 -0.000057909 0.000066868 0.000017039 8 1 0.000115042 -0.000047578 0.000024313 9 6 -0.000057875 0.000115144 0.000127398 10 1 -0.000209162 -0.000139282 0.000027470 11 6 0.000224989 0.000047414 -0.000103812 12 1 0.000017725 0.000028019 -0.000005482 13 1 -0.000064794 -0.000068338 -0.000060660 14 6 -0.000302148 -0.000002328 0.000120882 15 1 0.000057858 0.000066875 -0.000017027 16 1 -0.000115031 -0.000047616 -0.000024303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302148 RMS 0.000112574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000444180 RMS 0.000085408 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.98D-05 DEPred=-2.64D-05 R= 1.51D+00 SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.0454D-01 2.5725D-01 Trust test= 1.51D+00 RLast= 8.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05530 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29583 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38608 Eigenvalues --- 0.62983 0.65761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.83446503D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04892 -1.04892 Iteration 1 RMS(Cart)= 0.05577752 RMS(Int)= 0.00121487 Iteration 2 RMS(Cart)= 0.00166660 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R2 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84945 R4 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R5 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R6 2.05358 0.00008 -0.00010 0.00047 0.00037 2.05395 R7 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R8 2.93463 -0.00044 0.00088 -0.00346 -0.00258 2.93205 R9 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84945 R12 2.02828 -0.00001 -0.00003 -0.00008 -0.00011 2.02817 R13 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R14 2.05358 0.00008 -0.00010 0.00047 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 A1 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A2 2.01199 0.00005 0.00055 0.00041 0.00095 2.01294 A3 2.18220 -0.00010 -0.00026 -0.00093 -0.00120 2.18101 A4 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A5 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A6 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A7 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A8 1.92088 -0.00002 -0.00074 -0.00039 -0.00113 1.91975 A9 1.95480 0.00003 0.00405 -0.00044 0.00361 1.95840 A10 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 A11 1.89120 -0.00005 -0.00250 -0.00015 -0.00265 1.88856 A12 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A13 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A14 2.01199 0.00005 0.00055 0.00041 0.00095 2.01294 A15 2.18220 -0.00010 -0.00026 -0.00093 -0.00120 2.18101 A16 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A17 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A18 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A19 1.95480 0.00003 0.00405 -0.00044 0.00361 1.95840 A20 1.89120 -0.00005 -0.00250 -0.00015 -0.00265 1.88856 A21 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A23 1.92088 -0.00002 -0.00074 -0.00039 -0.00113 1.91975 A24 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 D1 0.00054 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D2 3.13988 -0.00009 0.00492 -0.00686 -0.00194 3.13794 D3 -3.13944 -0.00002 -0.00391 0.00010 -0.00381 3.13994 D4 -0.00010 -0.00007 -0.00197 -0.00346 -0.00543 -0.00553 D5 1.05351 0.00010 0.01719 0.02981 0.04700 1.10052 D6 3.10977 0.00013 0.01524 0.03107 0.04631 -3.12710 D7 -1.04224 0.00011 0.01846 0.02947 0.04792 -0.99431 D8 -2.08963 0.00008 0.02381 0.02654 0.05036 -2.03928 D9 -0.03338 0.00011 0.02186 0.02780 0.04967 0.01629 D10 2.09780 0.00009 0.02508 0.02620 0.05128 2.14908 D11 -1.15769 0.00006 0.01585 0.02532 0.04117 -1.11652 D12 3.02042 0.00003 0.01632 0.02419 0.04051 3.06093 D13 0.97868 0.00004 0.01818 0.02397 0.04214 1.02082 D14 3.02042 0.00003 0.01632 0.02419 0.04051 3.06093 D15 0.91534 0.00000 0.01678 0.02306 0.03984 0.95519 D16 -1.12640 0.00001 0.01864 0.02283 0.04148 -1.08492 D17 0.97868 0.00004 0.01818 0.02397 0.04214 1.02082 D18 -1.12640 0.00001 0.01864 0.02283 0.04148 -1.08492 D19 3.11505 0.00002 0.02050 0.02261 0.04311 -3.12502 D20 0.00054 -0.00004 0.00299 -0.00330 -0.00032 0.00022 D21 3.13988 -0.00009 0.00493 -0.00687 -0.00194 3.13794 D22 -3.13944 -0.00002 -0.00391 0.00011 -0.00380 3.13994 D23 -0.00010 -0.00007 -0.00197 -0.00346 -0.00543 -0.00553 D24 -1.04224 0.00011 0.01845 0.02947 0.04793 -0.99431 D25 1.05351 0.00010 0.01719 0.02982 0.04701 1.10052 D26 3.10977 0.00013 0.01524 0.03107 0.04632 -3.12710 D27 2.09780 0.00009 0.02508 0.02620 0.05128 2.14908 D28 -2.08963 0.00008 0.02381 0.02654 0.05036 -2.03927 D29 -0.03337 0.00011 0.02187 0.02780 0.04967 0.01629 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159337 0.001800 NO RMS Displacement 0.055502 0.001200 NO Predicted change in Energy=-3.726327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513454 -0.109023 -0.259230 2 1 0 -1.548468 -0.208653 -1.330555 3 6 0 -2.130235 -0.990309 0.497856 4 1 0 -2.673684 -1.815517 0.078830 5 1 0 -2.114880 -0.925778 1.570020 6 6 0 -0.733381 1.075164 0.253461 7 1 0 -1.209534 1.992049 -0.084124 8 1 0 -0.742193 1.083634 1.338243 9 6 0 1.513488 -0.108546 0.259230 10 1 0 1.548533 -0.208165 1.330555 11 6 0 2.130547 -0.989640 -0.497854 12 1 0 2.674254 -1.814677 -0.078826 13 1 0 2.115173 -0.925116 -1.570018 14 6 0 0.733044 1.075394 -0.253463 15 1 0 1.208908 1.992429 0.084120 16 1 0 0.741852 1.083865 -1.338245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076518 0.000000 3 C 1.315395 2.071841 0.000000 4 H 2.091062 2.415468 1.073260 0.000000 5 H 2.091640 3.041123 1.074214 1.824156 0.000000 6 C 1.507867 2.195827 2.505416 3.485872 2.765074 7 H 2.130148 2.551775 3.175036 4.082627 3.474127 8 H 2.137567 3.072876 2.633278 3.704302 2.444530 9 C 3.071022 3.451523 3.756483 4.525339 3.943487 10 H 3.451522 4.083249 3.852074 4.688017 3.740709 11 C 3.756484 3.852075 4.375580 4.908693 4.722693 12 H 4.525340 4.688019 4.908692 5.350261 5.142435 13 H 3.943489 3.740712 4.722694 5.142437 5.268129 14 C 2.539612 2.830936 3.609706 4.480354 3.929434 15 H 3.456189 3.801209 4.496419 5.438290 4.665983 16 H 2.770137 2.629872 3.990282 4.698978 4.545062 6 7 8 9 10 6 C 0.000000 7 H 1.086905 0.000000 8 H 1.084851 1.751214 0.000000 9 C 2.539611 3.456189 2.770136 0.000000 10 H 2.830935 3.801208 2.629871 1.076517 0.000000 11 C 3.609705 4.496419 3.990281 1.315395 2.071840 12 H 4.480354 5.438290 4.698978 2.091062 2.415468 13 H 3.929434 4.665984 4.545063 2.091641 3.041122 14 C 1.551571 2.154656 2.170234 1.507866 2.195827 15 H 2.154655 2.424287 2.491089 2.130148 2.551776 16 H 2.170234 2.491089 3.060388 2.137567 3.072876 11 12 13 14 15 11 C 0.000000 12 H 1.073261 0.000000 13 H 1.074214 1.824156 0.000000 14 C 2.505415 3.485872 2.765074 0.000000 15 H 3.175035 4.082628 3.474127 1.086905 0.000000 16 H 2.633278 3.704303 2.444531 1.084851 1.751214 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 -1.462304 -0.108182 -0.468468 2 1 0 -1.347072 -0.207806 -1.534154 3 6 0 -2.179097 -0.989373 0.194838 4 1 0 -2.658690 -1.814494 -0.296132 5 1 0 -2.313917 -0.924845 1.258603 6 6 0 -0.761466 1.075881 0.148365 7 1 0 -1.185551 1.992841 -0.252507 8 1 0 -0.921989 1.084351 1.221241 9 6 0 1.462303 -0.108183 0.468468 10 1 0 1.347071 -0.207808 1.534153 11 6 0 2.179097 -0.989372 -0.194838 12 1 0 2.658689 -1.814496 0.296132 13 1 0 2.313918 -0.924845 -1.258603 14 6 0 0.761467 1.075880 -0.148365 15 1 0 1.185551 1.992841 0.252508 16 1 0 0.921990 1.084352 -1.221241 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224797 2.1935019 1.7868355 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7653741265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691658968 A.U. after 10 cycles Convg = 0.6320D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169206 0.000180961 -0.000191565 2 1 0.000112789 -0.000087643 -0.000238511 3 6 -0.000081805 -0.000240025 0.000002563 4 1 -0.000050622 0.000026850 -0.000027560 5 1 -0.000015619 -0.000021115 0.000289933 6 6 0.000289720 0.000158701 0.000044516 7 1 -0.000168993 0.000021277 0.000145665 8 1 0.000027319 -0.000038955 0.000059924 9 6 -0.000169084 0.000180967 0.000191018 10 1 -0.000112791 -0.000087716 0.000239027 11 6 0.000082268 -0.000240871 -0.000002307 12 1 0.000050318 0.000027433 0.000027318 13 1 0.000015588 -0.000021000 -0.000289949 14 6 -0.000290173 0.000158764 -0.000044478 15 1 0.000169107 0.000021379 -0.000145653 16 1 -0.000027227 -0.000039005 -0.000059941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290173 RMS 0.000143768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000548230 RMS 0.000157242 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.07D-05 DEPred=-3.73D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.3024D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05543 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24963 0.29955 0.31563 0.31642 Eigenvalues --- 0.35190 0.35229 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40100 Eigenvalues --- 0.62983 0.67065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.01425037D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14419 -0.37569 0.23150 Iteration 1 RMS(Cart)= 0.00838659 RMS(Int)= 0.00001867 Iteration 2 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R3 2.84945 0.00010 -0.00005 0.00044 0.00039 2.84984 R4 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R5 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R8 2.93205 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R11 2.84945 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R13 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 A1 2.08924 0.00001 0.00009 -0.00011 -0.00002 2.08922 A2 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A4 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A5 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A6 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A8 1.91975 0.00018 0.00000 0.00000 0.00000 1.91975 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A12 1.91173 0.00012 -0.00017 0.00059 0.00041 1.91214 A13 2.08924 0.00001 0.00009 -0.00011 -0.00002 2.08922 A14 2.01294 -0.00001 0.00001 0.00006 0.00008 2.01302 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A16 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A17 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A18 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A21 1.91173 0.00012 -0.00017 0.00059 0.00041 1.91214 A22 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A23 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D2 3.13794 -0.00002 -0.00137 0.00181 0.00044 3.13838 D3 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D4 -0.00553 0.00001 -0.00035 0.00077 0.00043 -0.00510 D5 1.10052 0.00008 0.00298 0.00978 0.01276 1.11328 D6 -3.12710 0.00009 0.00331 0.00890 0.01221 -3.11489 D7 -0.99431 -0.00001 0.00284 0.00885 0.01169 -0.98262 D8 -2.03928 0.00004 0.00201 0.01077 0.01278 -2.02650 D9 0.01629 0.00005 0.00234 0.00989 0.01223 0.02852 D10 2.14908 -0.00005 0.00186 0.00985 0.01171 2.16079 D11 -1.11652 -0.00001 0.00244 -0.00798 -0.00554 -1.12206 D12 3.06093 0.00003 0.00224 -0.00784 -0.00560 3.05533 D13 1.02082 -0.00007 0.00207 -0.00836 -0.00629 1.01453 D14 3.06093 0.00003 0.00224 -0.00784 -0.00560 3.05533 D15 0.95519 0.00007 0.00204 -0.00769 -0.00565 0.94953 D16 -1.08492 -0.00003 0.00187 -0.00821 -0.00635 -1.09126 D17 1.02082 -0.00007 0.00206 -0.00836 -0.00629 1.01453 D18 -1.08492 -0.00003 0.00187 -0.00821 -0.00635 -1.09126 D19 -3.12502 -0.00013 0.00169 -0.00873 -0.00704 -3.13206 D20 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D21 3.13794 -0.00002 -0.00137 0.00181 0.00044 3.13838 D22 3.13994 -0.00003 0.00032 -0.00219 -0.00187 3.13807 D23 -0.00553 0.00001 -0.00035 0.00077 0.00043 -0.00510 D24 -0.99431 -0.00001 0.00284 0.00885 0.01169 -0.98262 D25 1.10052 0.00008 0.00298 0.00978 0.01276 1.11328 D26 -3.12710 0.00009 0.00331 0.00890 0.01221 -3.11489 D27 2.14908 -0.00005 0.00186 0.00985 0.01171 2.16079 D28 -2.03927 0.00004 0.00200 0.01077 0.01278 -2.02650 D29 0.01629 0.00005 0.00234 0.00989 0.01223 0.02852 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027186 0.001800 NO RMS Displacement 0.008392 0.001200 NO Predicted change in Energy=-4.947183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513710 -0.110143 -0.257231 2 1 0 -1.542950 -0.212975 -1.328648 3 6 0 -2.138187 -0.986963 0.499099 4 1 0 -2.683609 -1.810437 0.079177 5 1 0 -2.129266 -0.919206 1.571420 6 6 0 -0.732158 1.072885 0.256483 7 1 0 -1.210440 1.990647 -0.075850 8 1 0 -0.736853 1.077757 1.341389 9 6 0 1.513744 -0.109667 0.257232 10 1 0 1.543017 -0.212487 1.328649 11 6 0 2.138497 -0.986292 -0.499097 12 1 0 2.684178 -1.809594 -0.079173 13 1 0 2.129556 -0.918540 -1.571419 14 6 0 0.731821 1.073114 -0.256485 15 1 0 1.209815 1.991028 0.075846 16 1 0 0.736515 1.077986 -1.341391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076738 0.000000 3 C 1.315607 2.072203 0.000000 4 H 2.091132 2.415567 1.073280 0.000000 5 H 2.092238 3.041863 1.074497 1.824385 0.000000 6 C 1.508072 2.196237 2.505745 3.486136 2.765755 7 H 2.130303 2.556563 3.171348 4.079522 3.467706 8 H 2.137802 3.073252 2.633678 3.704686 2.445320 9 C 3.070855 3.445151 3.763609 4.532339 3.956510 10 H 3.445151 4.072397 3.852172 4.688175 3.747539 11 C 3.763609 3.852172 4.391631 4.926086 4.743980 12 H 4.532340 4.688176 4.926086 5.370122 5.165898 13 H 3.956511 3.747541 4.743981 5.165898 5.292920 14 C 2.538209 2.824560 3.612723 4.482488 3.936546 15 H 3.455929 3.795780 4.500743 5.441497 4.675004 16 H 2.765965 2.619676 3.989402 4.696621 4.548180 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 1.084927 1.751062 0.000000 9 C 2.538209 3.455929 2.765965 0.000000 10 H 2.824560 3.795780 2.619676 1.076737 0.000000 11 C 3.612723 4.500743 3.989402 1.315607 2.072203 12 H 4.482488 5.441498 4.696621 2.091132 2.415566 13 H 3.936547 4.675005 4.548181 2.092238 3.041863 14 C 1.551247 2.155661 2.170305 1.508072 2.196237 15 H 2.155661 2.425005 2.495031 2.130303 2.556563 16 H 2.170305 2.495030 3.060738 2.137802 3.073252 11 12 13 14 15 11 C 0.000000 12 H 1.073280 0.000000 13 H 1.074497 1.824384 0.000000 14 C 2.505744 3.486136 2.765755 0.000000 15 H 3.171347 4.079522 3.467706 1.086962 0.000000 16 H 2.633677 3.704687 2.445320 1.084927 1.751062 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 -1.462240 -0.109292 -0.468394 2 1 0 -1.339917 -0.212117 -1.533208 3 6 0 -2.187391 -0.986014 0.192161 4 1 0 -2.668183 -1.809402 -0.300587 5 1 0 -2.329962 -0.918260 1.255000 6 6 0 -0.760871 1.073613 0.150556 7 1 0 -1.187293 1.991451 -0.245960 8 1 0 -0.918709 1.078485 1.223929 9 6 0 1.462239 -0.109292 0.468394 10 1 0 1.339917 -0.212118 1.533208 11 6 0 2.187391 -0.986014 -0.192161 12 1 0 2.668183 -1.809402 0.300587 13 1 0 2.329963 -0.918259 -1.255000 14 6 0 0.760871 1.073613 -0.150556 15 1 0 1.187293 1.991451 0.245960 16 1 0 0.918709 1.078485 -1.223929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477634 2.1837431 1.7825008 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7037965017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691665664 A.U. after 9 cycles Convg = 0.5516D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034106 -0.000024730 -0.000008560 2 1 0.000071207 -0.000028518 -0.000064556 3 6 -0.000118932 -0.000005605 -0.000014806 4 1 0.000019665 -0.000013510 -0.000007856 5 1 0.000047985 -0.000042534 0.000073548 6 6 0.000180957 0.000140722 -0.000090553 7 1 -0.000072976 -0.000001288 0.000049250 8 1 0.000035669 -0.000024469 0.000001823 9 6 -0.000033912 -0.000024673 0.000008414 10 1 -0.000071246 -0.000028568 0.000064696 11 6 0.000119129 -0.000005811 0.000014884 12 1 -0.000019787 -0.000013381 0.000007798 13 1 -0.000048025 -0.000042513 -0.000073561 14 6 -0.000181206 0.000140650 0.000090552 15 1 0.000073003 -0.000001288 -0.000049231 16 1 -0.000035637 -0.000024486 -0.000001842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181206 RMS 0.000066736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000267359 RMS 0.000073248 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.70D-06 DEPred=-4.95D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3942D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21295 0.21965 Eigenvalues --- 0.22000 0.22616 0.28737 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37785 Eigenvalues --- 0.62983 0.65020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.64830353D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13794 0.00431 -0.47994 0.33770 Iteration 1 RMS(Cart)= 0.00230625 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R3 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R4 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R5 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R11 2.84984 0.00007 0.00000 0.00037 0.00037 2.85021 R12 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R13 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R14 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A2 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A3 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A5 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A6 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A7 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.89024 0.00016 0.00066 0.00096 0.00162 1.89185 A12 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A13 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A14 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A15 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A17 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A18 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.89024 0.00016 0.00066 0.00096 0.00162 1.89185 A21 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A22 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A23 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D2 3.13838 -0.00007 -0.00180 -0.00008 -0.00188 3.13650 D3 3.13807 0.00004 0.00046 0.00054 0.00100 3.13907 D4 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D5 1.11328 0.00003 0.00291 0.00103 0.00394 1.11722 D6 -3.11489 0.00006 0.00337 0.00056 0.00393 -3.11096 D7 -0.98262 -0.00003 0.00249 0.00008 0.00257 -0.98005 D8 -2.02650 0.00000 0.00126 0.00156 0.00282 -2.02368 D9 0.02852 0.00003 0.00171 0.00110 0.00281 0.03133 D10 2.16079 -0.00006 0.00084 0.00062 0.00145 2.16224 D11 -1.12206 0.00004 -0.00001 0.00152 0.00151 -1.12055 D12 3.05533 0.00004 -0.00026 0.00116 0.00090 3.05623 D13 1.01453 -0.00001 -0.00072 0.00087 0.00014 1.01468 D14 3.05533 0.00004 -0.00026 0.00116 0.00090 3.05623 D15 0.94953 0.00004 -0.00052 0.00080 0.00028 0.94981 D16 -1.09126 -0.00002 -0.00098 0.00051 -0.00047 -1.09174 D17 1.01453 -0.00001 -0.00072 0.00087 0.00014 1.01468 D18 -1.09126 -0.00002 -0.00098 0.00051 -0.00047 -1.09174 D19 -3.13206 -0.00007 -0.00144 0.00021 -0.00123 -3.13329 D20 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D21 3.13838 -0.00007 -0.00180 -0.00008 -0.00188 3.13650 D22 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D23 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D24 -0.98262 -0.00003 0.00249 0.00008 0.00257 -0.98005 D25 1.11328 0.00003 0.00291 0.00103 0.00394 1.11722 D26 -3.11489 0.00006 0.00337 0.00056 0.00393 -3.11096 D27 2.16079 -0.00006 0.00083 0.00062 0.00145 2.16224 D28 -2.02650 0.00000 0.00126 0.00156 0.00282 -2.02367 D29 0.02852 0.00003 0.00171 0.00110 0.00281 0.03133 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008544 0.001800 NO RMS Displacement 0.002308 0.001200 NO Predicted change in Energy=-1.353298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511836 -0.110229 -0.256834 2 1 0 -1.538429 -0.214643 -1.328256 3 6 0 -2.136790 -0.986982 0.499286 4 1 0 -2.680074 -1.811758 0.079119 5 1 0 -2.129136 -0.918770 1.571686 6 6 0 -0.731897 1.074162 0.256760 7 1 0 -1.211869 1.991376 -0.074693 8 1 0 -0.735883 1.078408 1.341675 9 6 0 1.511870 -0.109753 0.256834 10 1 0 1.538496 -0.214157 1.328256 11 6 0 2.137101 -0.986311 -0.499284 12 1 0 2.680644 -1.810915 -0.079115 13 1 0 2.129425 -0.918103 -1.571684 14 6 0 0.731559 1.074392 -0.256762 15 1 0 1.211243 1.991757 0.074689 16 1 0 0.735544 1.078637 -1.341678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315668 2.072306 0.000000 4 H 2.091135 2.415540 1.073291 0.000000 5 H 2.092434 3.042103 1.074594 1.824477 0.000000 6 C 1.508266 2.196312 2.506165 3.486472 2.766421 7 H 2.130703 2.558238 3.171048 4.079597 3.467115 8 H 2.137801 3.073206 2.634008 3.704995 2.445972 9 C 3.067027 3.439162 3.760457 4.527781 3.954778 10 H 3.439162 4.065037 3.846061 4.680706 3.742628 11 C 3.760457 3.846061 4.388997 4.921492 4.742811 12 H 4.527781 4.680706 4.921492 5.363053 5.162853 13 H 3.954778 3.742628 4.742811 5.162853 5.293025 14 C 2.536956 2.821800 3.612243 4.481285 3.936939 15 H 3.455923 3.794357 4.501388 5.441423 4.676568 16 H 2.764236 2.616048 3.988262 4.694623 4.547935 6 7 8 9 10 6 C 0.000000 7 H 1.086974 0.000000 8 H 1.084931 1.751049 0.000000 9 C 2.536956 3.455923 2.764236 0.000000 10 H 2.821800 3.794357 2.616048 1.076827 0.000000 11 C 3.612243 4.501388 3.988262 1.315668 2.072306 12 H 4.481285 5.441423 4.694623 2.091135 2.415540 13 H 3.936939 4.676568 4.547935 2.092434 3.042103 14 C 1.550938 2.156599 2.169886 1.508266 2.196312 15 H 2.156599 2.427711 2.496149 2.130703 2.558238 16 H 2.169886 2.496149 3.060307 2.137801 3.073206 11 12 13 14 15 11 C 0.000000 12 H 1.073291 0.000000 13 H 1.074594 1.824477 0.000000 14 C 2.506165 3.486472 2.766421 0.000000 15 H 3.171048 4.079597 3.467115 1.086974 0.000000 16 H 2.634008 3.704995 2.445972 1.084932 1.751049 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 -1.460213 -0.109632 -0.468447 2 1 0 -1.334751 -0.214042 -1.532831 3 6 0 -2.186129 -0.986288 0.191479 4 1 0 -2.664529 -1.810978 -0.301443 5 1 0 -2.330482 -0.918078 1.254147 6 6 0 -0.760725 1.074636 0.150497 7 1 0 -1.188751 1.991925 -0.245594 8 1 0 -0.918384 1.078881 1.223904 9 6 0 1.460212 -0.109632 0.468447 10 1 0 1.334751 -0.214042 1.532831 11 6 0 2.186129 -0.986288 -0.191479 12 1 0 2.664529 -1.810978 0.301443 13 1 0 2.330482 -0.918078 -1.254147 14 6 0 0.760725 1.074636 -0.150497 15 1 0 1.188751 1.991924 0.245594 16 1 0 0.918384 1.078881 -1.223904 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429525 2.1870331 1.7840789 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7376199921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666993 A.U. after 8 cycles Convg = 0.7547D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021555 -0.000030537 -0.000009431 2 1 0.000006424 0.000008940 -0.000002262 3 6 0.000026282 -0.000001640 0.000005397 4 1 -0.000004011 0.000010644 -0.000000974 5 1 -0.000009098 0.000002177 -0.000002273 6 6 0.000047509 0.000021672 0.000011086 7 1 0.000014083 -0.000013126 -0.000010049 8 1 0.000002237 0.000001879 0.000010975 9 6 0.000021563 -0.000030535 0.000009462 10 1 -0.000006427 0.000008949 0.000002243 11 6 -0.000026326 -0.000001663 -0.000005424 12 1 0.000004031 0.000010641 0.000000986 13 1 0.000009111 0.000002190 0.000002275 14 6 -0.000047498 0.000021661 -0.000011088 15 1 -0.000014086 -0.000013129 0.000010049 16 1 -0.000002239 0.000001878 -0.000010971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047509 RMS 0.000015824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057565 RMS 0.000010100 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.33D-06 DEPred=-1.35D-06 R= 9.83D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5190D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01850 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12632 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19918 0.21963 Eigenvalues --- 0.22000 0.22428 0.27941 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37552 Eigenvalues --- 0.62983 0.65030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68548414D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88887 0.14234 -0.00083 -0.07235 0.04197 Iteration 1 RMS(Cart)= 0.00083018 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R5 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R13 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R14 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A2 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A5 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A12 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A13 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A14 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A17 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A21 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A23 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D2 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D3 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D4 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D5 1.11722 -0.00001 0.00070 -0.00013 0.00057 1.11779 D6 -3.11096 0.00000 0.00074 -0.00007 0.00067 -3.11029 D7 -0.98005 0.00001 0.00080 -0.00003 0.00077 -0.97929 D8 -2.02368 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D9 0.03133 0.00000 0.00070 0.00005 0.00075 0.03208 D10 2.16224 0.00001 0.00076 0.00009 0.00085 2.16308 D11 -1.12055 -0.00001 0.00028 0.00030 0.00058 -1.11997 D12 3.05623 0.00000 0.00030 0.00042 0.00073 3.05695 D13 1.01468 0.00000 0.00034 0.00034 0.00068 1.01535 D14 3.05623 0.00000 0.00030 0.00042 0.00073 3.05695 D15 0.94981 0.00001 0.00033 0.00054 0.00088 0.95069 D16 -1.09174 0.00000 0.00037 0.00046 0.00082 -1.09091 D17 1.01468 0.00000 0.00034 0.00034 0.00068 1.01535 D18 -1.09174 0.00000 0.00037 0.00046 0.00082 -1.09091 D19 -3.13329 0.00000 0.00041 0.00037 0.00077 -3.13252 D20 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D21 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D22 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D23 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D24 -0.98005 0.00001 0.00080 -0.00003 0.00077 -0.97929 D25 1.11722 -0.00001 0.00070 -0.00013 0.00057 1.11779 D26 -3.11096 0.00000 0.00074 -0.00007 0.00067 -3.11029 D27 2.16224 0.00001 0.00076 0.00009 0.00085 2.16308 D28 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D29 0.03133 0.00000 0.00070 0.00005 0.00075 0.03208 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002417 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-3.575745D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511614 -0.110600 -0.256587 2 1 0 -1.537506 -0.215664 -1.327964 3 6 0 -2.137222 -0.986719 0.499715 4 1 0 -2.680542 -1.811545 0.079712 5 1 0 -2.130415 -0.917722 1.572068 6 6 0 -0.731844 1.074050 0.256735 7 1 0 -1.211838 1.991075 -0.075148 8 1 0 -0.735908 1.078690 1.341665 9 6 0 1.511649 -0.110125 0.256587 10 1 0 1.537574 -0.215179 1.327964 11 6 0 2.137533 -0.986048 -0.499713 12 1 0 2.681112 -1.810702 -0.079708 13 1 0 2.130704 -0.917055 -1.572067 14 6 0 0.731506 1.074279 -0.256737 15 1 0 1.211212 1.991456 0.075144 16 1 0 0.735570 1.078919 -1.341667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.130687 2.558380 3.170814 4.079338 3.466728 8 H 2.137882 3.073244 2.634098 3.705076 2.446098 9 C 3.066507 3.437919 3.760557 4.527757 3.955671 10 H 3.437919 4.063259 3.845179 4.679639 3.742632 11 C 3.760557 3.845179 4.390033 4.922502 4.744716 12 H 4.527757 4.679639 4.922502 5.364023 5.164937 13 H 3.955672 3.742633 4.744716 5.164937 5.295538 14 C 2.536834 2.821329 3.612414 4.481434 3.937409 15 H 3.455788 3.794146 4.501311 5.441377 4.676598 16 H 2.764451 2.615914 3.988794 4.695202 4.548659 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536834 3.455788 2.764451 0.000000 10 H 2.821329 3.794146 2.615914 1.076828 0.000000 11 C 3.612414 4.501311 3.988794 1.315660 2.072341 12 H 4.481434 5.441377 4.695202 2.091101 2.415557 13 H 3.937410 4.676598 4.548659 2.092448 3.042139 14 C 1.550822 2.156403 2.169842 1.508290 2.196298 15 H 2.156403 2.427706 2.495695 2.130687 2.558380 16 H 2.169842 2.495695 3.060313 2.137882 3.073244 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766452 0.000000 15 H 3.170814 4.079338 3.466728 1.086957 0.000000 16 H 2.634098 3.705076 2.446098 1.084947 1.751089 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 -1.459917 -0.109956 -0.468518 2 1 0 -1.333516 -0.215015 -1.532728 3 6 0 -2.186662 -0.985977 0.191324 4 1 0 -2.665005 -1.810717 -0.301554 5 1 0 -2.332100 -0.916982 1.253791 6 6 0 -0.760705 1.074571 0.150300 7 1 0 -1.188598 1.991672 -0.246322 8 1 0 -0.918699 1.079211 1.223671 9 6 0 1.459917 -0.109956 0.468518 10 1 0 1.333516 -0.215015 1.532728 11 6 0 2.186662 -0.985977 -0.191324 12 1 0 2.665005 -1.810717 0.301554 13 1 0 2.332100 -0.916981 -1.253791 14 6 0 0.760705 1.074571 -0.150300 15 1 0 1.188598 1.991672 0.246322 16 1 0 0.918699 1.079211 -1.223671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446580 2.1866102 1.7839109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382897691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles Convg = 0.5413D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014618 -0.000007142 0.000002999 2 1 0.000003532 0.000002606 0.000001132 3 6 -0.000005294 0.000006969 -0.000000128 4 1 0.000002840 -0.000003110 0.000000023 5 1 0.000002302 -0.000001720 -0.000001498 6 6 0.000009267 0.000004973 -0.000002059 7 1 -0.000004078 -0.000001313 -0.000000551 8 1 -0.000001415 -0.000001263 -0.000002372 9 6 0.000014625 -0.000007136 -0.000002993 10 1 -0.000003536 0.000002604 -0.000001135 11 6 0.000005303 0.000006984 0.000000124 12 1 -0.000002844 -0.000003117 -0.000000022 13 1 -0.000002307 -0.000001725 0.000001499 14 6 -0.000009271 0.000004967 0.000002056 15 1 0.000004077 -0.000001314 0.000000553 16 1 0.000001414 -0.000001262 0.000002373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014625 RMS 0.000004753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010281 RMS 0.000003239 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.78D-08 DEPred=-3.58D-08 R= 7.79D-01 Trust test= 7.79D-01 RLast= 3.42D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01847 Eigenvalues --- 0.03202 0.03202 0.03270 0.03730 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20597 0.21963 Eigenvalues --- 0.22000 0.22799 0.28646 0.31563 0.32098 Eigenvalues --- 0.35190 0.35284 0.35410 0.35716 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37723 Eigenvalues --- 0.62983 0.64999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61291262D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84613 0.15541 -0.00232 0.00477 -0.00400 Iteration 1 RMS(Cart)= 0.00009092 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A5 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A17 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A23 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D2 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D3 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D4 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D5 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D6 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D7 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D8 -2.02302 0.00000 0.00010 -0.00002 0.00008 -2.02294 D9 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D10 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D11 -1.11997 0.00000 0.00008 -0.00011 -0.00002 -1.11999 D12 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D13 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D14 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D15 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D16 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D17 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D18 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D19 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D20 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D21 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D22 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D23 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D24 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D25 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D26 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D27 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D28 -2.02302 0.00000 0.00010 -0.00002 0.00008 -2.02294 D29 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.413989D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8382 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.389 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.5498 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3201 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8382 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2993 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.389 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1143 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7198 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.8392 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.3267 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 64.0448 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -178.2065 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -56.1091 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -115.9106 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 1.8382 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 123.9356 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 175.1506 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 58.1754 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 175.1506 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) 54.4705 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 58.1754 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) -179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.1143 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) 179.7198 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 179.8392 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -0.3267 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) -56.1091 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 64.0448 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -178.2065 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) 123.9356 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -115.9106 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 1.8382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511614 -0.110600 -0.256587 2 1 0 -1.537506 -0.215664 -1.327964 3 6 0 -2.137222 -0.986719 0.499715 4 1 0 -2.680542 -1.811545 0.079712 5 1 0 -2.130415 -0.917722 1.572068 6 6 0 -0.731844 1.074050 0.256735 7 1 0 -1.211838 1.991075 -0.075148 8 1 0 -0.735908 1.078690 1.341665 9 6 0 1.511649 -0.110125 0.256587 10 1 0 1.537574 -0.215179 1.327964 11 6 0 2.137533 -0.986048 -0.499713 12 1 0 2.681112 -1.810702 -0.079708 13 1 0 2.130704 -0.917055 -1.572067 14 6 0 0.731506 1.074279 -0.256737 15 1 0 1.211212 1.991456 0.075144 16 1 0 0.735570 1.078919 -1.341667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.130687 2.558380 3.170814 4.079338 3.466728 8 H 2.137882 3.073244 2.634098 3.705076 2.446098 9 C 3.066507 3.437919 3.760557 4.527757 3.955671 10 H 3.437919 4.063259 3.845179 4.679639 3.742632 11 C 3.760557 3.845179 4.390033 4.922502 4.744716 12 H 4.527757 4.679639 4.922502 5.364023 5.164937 13 H 3.955672 3.742633 4.744716 5.164937 5.295538 14 C 2.536834 2.821329 3.612414 4.481434 3.937409 15 H 3.455788 3.794146 4.501311 5.441377 4.676598 16 H 2.764451 2.615914 3.988794 4.695202 4.548659 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536834 3.455788 2.764451 0.000000 10 H 2.821329 3.794146 2.615914 1.076828 0.000000 11 C 3.612414 4.501311 3.988794 1.315660 2.072341 12 H 4.481434 5.441377 4.695202 2.091101 2.415557 13 H 3.937410 4.676598 4.548659 2.092448 3.042139 14 C 1.550822 2.156403 2.169842 1.508290 2.196298 15 H 2.156403 2.427706 2.495695 2.130687 2.558380 16 H 2.169842 2.495695 3.060313 2.137882 3.073244 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766452 0.000000 15 H 3.170814 4.079338 3.466728 1.086957 0.000000 16 H 2.634098 3.705076 2.446098 1.084947 1.751089 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 -1.459917 -0.109956 -0.468518 2 1 0 -1.333516 -0.215015 -1.532728 3 6 0 -2.186662 -0.985977 0.191324 4 1 0 -2.665005 -1.810717 -0.301554 5 1 0 -2.332100 -0.916982 1.253791 6 6 0 -0.760705 1.074571 0.150300 7 1 0 -1.188598 1.991672 -0.246322 8 1 0 -0.918699 1.079211 1.223671 9 6 0 1.459917 -0.109956 0.468518 10 1 0 1.333516 -0.215015 1.532728 11 6 0 2.186662 -0.985977 -0.191324 12 1 0 2.665005 -1.810717 0.301554 13 1 0 2.332100 -0.916981 -1.253791 14 6 0 0.760705 1.074571 -0.150300 15 1 0 1.188598 1.991672 0.246322 16 1 0 0.918699 1.079211 -1.223671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446580 2.1866102 1.7839109 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.549010 -0.051146 -0.055068 0.267077 2 H 0.398152 0.461019 -0.040205 -0.002165 0.002328 -0.041260 3 C 0.549010 -0.040205 5.187656 0.396374 0.399978 -0.078349 4 H -0.051146 -0.002165 0.396374 0.467188 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472004 -0.001964 6 C 0.267077 -0.041260 -0.078349 0.002631 -0.001964 5.458653 7 H -0.048813 -0.000154 0.000533 -0.000064 0.000080 0.387702 8 H -0.050528 0.002267 0.001954 0.000056 0.002358 0.391223 9 C 0.001762 0.000186 0.000696 0.000006 0.000027 -0.090307 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 11 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000848 12 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 13 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 14 C -0.090307 -0.000404 0.000848 -0.000071 0.000001 0.248416 15 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045026 16 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041200 7 8 9 10 11 12 1 C -0.048813 -0.050528 0.001762 0.000186 0.000696 0.000006 2 H -0.000154 0.002267 0.000186 0.000019 0.000060 0.000001 3 C 0.000533 0.001954 0.000696 0.000060 -0.000064 0.000004 4 H -0.000064 0.000056 0.000006 0.000001 0.000004 0.000000 5 H 0.000080 0.002358 0.000027 0.000028 0.000000 0.000000 6 C 0.387702 0.391223 -0.090307 -0.000404 0.000848 -0.000071 7 H 0.503809 -0.023223 0.003923 -0.000024 -0.000049 0.000001 8 H -0.023223 0.501007 -0.001258 0.001946 0.000080 0.000001 9 C 0.003923 -0.001258 5.266748 0.398152 0.549010 -0.051146 10 H -0.000024 0.001946 0.398152 0.461019 -0.040205 -0.002165 11 C -0.000049 0.000080 0.549010 -0.040205 5.187656 0.396374 12 H 0.000001 0.000001 -0.051146 -0.002165 0.396374 0.467188 13 H 0.000000 0.000004 -0.055068 0.002328 0.399978 -0.021818 14 C -0.045026 -0.041200 0.267077 -0.041260 -0.078349 0.002631 15 H -0.001409 -0.001294 -0.048813 -0.000154 0.000533 -0.000064 16 H -0.001294 0.002908 -0.050528 0.002267 0.001954 0.000056 13 14 15 16 1 C 0.000027 -0.090307 0.003923 -0.001258 2 H 0.000028 -0.000404 -0.000024 0.001946 3 C 0.000000 0.000848 -0.000049 0.000080 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000000 0.000004 6 C 0.000001 0.248416 -0.045026 -0.041200 7 H 0.000000 -0.045026 -0.001409 -0.001294 8 H 0.000004 -0.041200 -0.001294 0.002908 9 C -0.055068 0.267077 -0.048813 -0.050528 10 H 0.002328 -0.041260 -0.000154 0.002267 11 C 0.399978 -0.078349 0.000533 0.001954 12 H -0.021818 0.002631 -0.000064 0.000056 13 H 0.472004 -0.001964 0.000080 0.002358 14 C -0.001964 5.458653 0.387702 0.391223 15 H 0.000080 0.387702 0.503809 -0.023223 16 H 0.002358 0.391223 -0.023223 0.501007 Mulliken atomic charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.224008 8 H 0.213698 9 C -0.190465 10 H 0.218208 11 C -0.418525 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.224008 16 H 0.213698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 6 C -0.020263 9 C 0.027743 11 C -0.007480 14 C -0.020263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= -0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1545 YYYY= -250.2974 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= -8.4501 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2492 ZZZY= 0.0000 XXYY= -136.6653 XXZZ= -121.0232 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= 3.8721 ZZXY= 0.0000 N-N= 2.187382897691D+02 E-N=-9.757276597199D+02 KE= 2.312793207224D+02 1|1|UNPC-CHWS-120|FOpt|RHF|3-21G|C6H10|FC1510|07-Feb-2013|0||# opt fre q rhf/3-21g geom=connectivity||CHAIR_TS_MINIMIZE_FRE||0,1|C,-1.5116142 126,-0.1106004263,-0.2565867558|H,-1.5375062286,-0.2156644084,-1.32796 39432|C,-2.1372223093,-0.9867187329,0.4997152042|H,-2.6805421111,-1.81 15449718,0.0797119299|H,-2.1304152047,-0.9177216892,1.5720682973|C,-0. 7318437342,1.0740496935,0.2567354781|H,-1.2118375854,1.9910753271,-0.0 751476078|H,-0.7359084505,1.0786904888,1.3416646481|C,1.511648978,-0.1 101248958,0.2565869826|H,1.5375739119,-0.2151787801,1.3279643689|C,2.1 375325842,-0.9860478505,-0.4997133033|H,2.6811117058,-1.8107024138,-0. 0797084659|H,2.1307040145,-0.9170548374,-1.5720665217|C,0.7315062434,1 .0742791411,-0.2567374898|H,1.2112118935,1.9914562037,0.0751438481|H,0 .7355695051,1.0789191521,-1.3416666697||Version=EM64W-G09RevC.01|State =1-A|HF=-231.691667|RMSD=5.413e-009|RMSF=4.753e-006|Dipole=-0.0000235, 0.1497263,-0.0000001|Quadrupole=-2.2073041,0.3270821,1.8802221,-0.0003 981,0.1186476,0.0000198|PG=C01 [X(C6H10)]||@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 17:18:51 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 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=1/1,2,3; 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\CHAIR_TS_321G.chk --------------------- CHAIR_TS_MINIMIZE_FRE --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5116142126,-0.1106004263,-0.2565867558 H,0,-1.5375062286,-0.2156644084,-1.3279639432 C,0,-2.1372223093,-0.9867187329,0.4997152042 H,0,-2.6805421111,-1.8115449718,0.0797119299 H,0,-2.1304152047,-0.9177216892,1.5720682973 C,0,-0.7318437342,1.0740496935,0.2567354781 H,0,-1.2118375854,1.9910753271,-0.0751476078 H,0,-0.7359084505,1.0786904888,1.3416646481 C,0,1.511648978,-0.1101248958,0.2565869826 H,0,1.5375739119,-0.2151787801,1.3279643689 C,0,2.1375325842,-0.9860478505,-0.4997133033 H,0,2.6811117058,-1.8107024138,-0.0797084659 H,0,2.1307040145,-0.9170548374,-1.5720665217 C,0,0.7315062434,1.0742791411,-0.2567374898 H,0,1.2112118935,1.9914562037,0.0751438481 H,0,0.7355695051,1.0789191521,-1.3416666697 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3157 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5083 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0733 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0746 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.087 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0849 calculate D2E/DX2 analytically ! ! R8 R(6,14) 1.5508 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.3157 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.5083 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0746 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.087 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7048 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.3201 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.9751 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.8382 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.8623 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.2993 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 109.2943 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 109.9836 calculate D2E/DX2 analytically ! ! A9 A(1,6,14) 112.0405 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.4615 calculate D2E/DX2 analytically ! ! A11 A(7,6,14) 108.389 calculate D2E/DX2 analytically ! ! A12 A(8,6,14) 109.5498 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 119.7048 calculate D2E/DX2 analytically ! ! A14 A(10,9,14) 115.3201 calculate D2E/DX2 analytically ! ! A15 A(11,9,14) 124.9751 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 121.8382 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 121.8623 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 116.2993 calculate D2E/DX2 analytically ! ! A19 A(6,14,9) 112.0405 calculate D2E/DX2 analytically ! ! A20 A(6,14,15) 108.389 calculate D2E/DX2 analytically ! ! A21 A(6,14,16) 109.5498 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 109.2943 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 109.9836 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 107.4615 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.1143 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.7198 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.8392 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.3267 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 64.0448 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -178.2065 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) -56.1091 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -115.9106 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,8) 1.8382 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,14) 123.9356 calculate D2E/DX2 analytically ! ! D11 D(1,6,14,9) -64.1694 calculate D2E/DX2 analytically ! ! D12 D(1,6,14,15) 175.1506 calculate D2E/DX2 analytically ! ! D13 D(1,6,14,16) 58.1754 calculate D2E/DX2 analytically ! ! D14 D(7,6,14,9) 175.1506 calculate D2E/DX2 analytically ! ! D15 D(7,6,14,15) 54.4705 calculate D2E/DX2 analytically ! ! D16 D(7,6,14,16) -62.5047 calculate D2E/DX2 analytically ! ! D17 D(8,6,14,9) 58.1754 calculate D2E/DX2 analytically ! ! D18 D(8,6,14,15) -62.5047 calculate D2E/DX2 analytically ! ! D19 D(8,6,14,16) -179.4799 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,12) -0.1143 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,13) 179.7198 calculate D2E/DX2 analytically ! ! D22 D(14,9,11,12) 179.8392 calculate D2E/DX2 analytically ! ! D23 D(14,9,11,13) -0.3267 calculate D2E/DX2 analytically ! ! D24 D(10,9,14,6) -56.1091 calculate D2E/DX2 analytically ! ! D25 D(10,9,14,15) 64.0448 calculate D2E/DX2 analytically ! ! D26 D(10,9,14,16) -178.2065 calculate D2E/DX2 analytically ! ! D27 D(11,9,14,6) 123.9356 calculate D2E/DX2 analytically ! ! D28 D(11,9,14,15) -115.9106 calculate D2E/DX2 analytically ! ! D29 D(11,9,14,16) 1.8382 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511614 -0.110600 -0.256587 2 1 0 -1.537506 -0.215664 -1.327964 3 6 0 -2.137222 -0.986719 0.499715 4 1 0 -2.680542 -1.811545 0.079712 5 1 0 -2.130415 -0.917722 1.572068 6 6 0 -0.731844 1.074050 0.256735 7 1 0 -1.211838 1.991075 -0.075148 8 1 0 -0.735908 1.078690 1.341665 9 6 0 1.511649 -0.110125 0.256587 10 1 0 1.537574 -0.215179 1.327964 11 6 0 2.137533 -0.986048 -0.499713 12 1 0 2.681112 -1.810702 -0.079708 13 1 0 2.130704 -0.917055 -1.572067 14 6 0 0.731506 1.074279 -0.256737 15 1 0 1.211212 1.991456 0.075144 16 1 0 0.735570 1.078919 -1.341667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.130687 2.558380 3.170814 4.079338 3.466728 8 H 2.137882 3.073244 2.634098 3.705076 2.446098 9 C 3.066507 3.437919 3.760557 4.527757 3.955671 10 H 3.437919 4.063259 3.845179 4.679639 3.742632 11 C 3.760557 3.845179 4.390033 4.922502 4.744716 12 H 4.527757 4.679639 4.922502 5.364023 5.164937 13 H 3.955672 3.742633 4.744716 5.164937 5.295538 14 C 2.536834 2.821329 3.612414 4.481434 3.937409 15 H 3.455788 3.794146 4.501311 5.441377 4.676598 16 H 2.764451 2.615914 3.988794 4.695202 4.548659 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536834 3.455788 2.764451 0.000000 10 H 2.821329 3.794146 2.615914 1.076828 0.000000 11 C 3.612414 4.501311 3.988794 1.315660 2.072341 12 H 4.481434 5.441377 4.695202 2.091101 2.415557 13 H 3.937410 4.676598 4.548659 2.092448 3.042139 14 C 1.550822 2.156403 2.169842 1.508290 2.196298 15 H 2.156403 2.427706 2.495695 2.130687 2.558380 16 H 2.169842 2.495695 3.060313 2.137882 3.073244 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766452 0.000000 15 H 3.170814 4.079338 3.466728 1.086957 0.000000 16 H 2.634098 3.705076 2.446098 1.084947 1.751089 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 -1.459917 -0.109956 -0.468518 2 1 0 -1.333516 -0.215015 -1.532728 3 6 0 -2.186662 -0.985977 0.191324 4 1 0 -2.665005 -1.810717 -0.301554 5 1 0 -2.332100 -0.916982 1.253791 6 6 0 -0.760705 1.074571 0.150300 7 1 0 -1.188598 1.991672 -0.246322 8 1 0 -0.918699 1.079211 1.223671 9 6 0 1.459917 -0.109956 0.468518 10 1 0 1.333516 -0.215015 1.532728 11 6 0 2.186662 -0.985977 -0.191324 12 1 0 2.665005 -1.810717 0.301554 13 1 0 2.332100 -0.916981 -1.253791 14 6 0 0.760705 1.074571 -0.150300 15 1 0 1.188598 1.991672 0.246322 16 1 0 0.918699 1.079211 -1.223671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446580 2.1866102 1.7839109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382897691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\CHAIR_TS_321G.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667021 A.U. after 1 cycles Convg = 0.7188D-09 -V/T = 2.0018 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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D+01 2.01D+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= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 7.57D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 8.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-06 5.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-08 3.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-10 2.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.62D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 9.56D-09. Inverted reduced A of dimension 292 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.549010 -0.051146 -0.055068 0.267077 2 H 0.398152 0.461019 -0.040205 -0.002165 0.002328 -0.041260 3 C 0.549010 -0.040205 5.187656 0.396374 0.399978 -0.078349 4 H -0.051146 -0.002165 0.396374 0.467188 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472004 -0.001964 6 C 0.267077 -0.041260 -0.078349 0.002631 -0.001964 5.458653 7 H -0.048813 -0.000154 0.000533 -0.000064 0.000080 0.387702 8 H -0.050528 0.002267 0.001954 0.000056 0.002358 0.391223 9 C 0.001762 0.000186 0.000696 0.000006 0.000027 -0.090307 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 11 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000848 12 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 13 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 14 C -0.090307 -0.000404 0.000848 -0.000071 0.000001 0.248416 15 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045026 16 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041200 7 8 9 10 11 12 1 C -0.048813 -0.050528 0.001762 0.000186 0.000696 0.000006 2 H -0.000154 0.002267 0.000186 0.000019 0.000060 0.000001 3 C 0.000533 0.001954 0.000696 0.000060 -0.000064 0.000004 4 H -0.000064 0.000056 0.000006 0.000001 0.000004 0.000000 5 H 0.000080 0.002358 0.000027 0.000028 0.000000 0.000000 6 C 0.387702 0.391223 -0.090307 -0.000404 0.000848 -0.000071 7 H 0.503809 -0.023223 0.003923 -0.000024 -0.000049 0.000001 8 H -0.023223 0.501007 -0.001258 0.001946 0.000080 0.000001 9 C 0.003923 -0.001258 5.266748 0.398152 0.549010 -0.051146 10 H -0.000024 0.001946 0.398152 0.461019 -0.040205 -0.002165 11 C -0.000049 0.000080 0.549010 -0.040205 5.187656 0.396374 12 H 0.000001 0.000001 -0.051146 -0.002165 0.396374 0.467188 13 H 0.000000 0.000004 -0.055068 0.002328 0.399978 -0.021818 14 C -0.045026 -0.041200 0.267077 -0.041260 -0.078349 0.002631 15 H -0.001409 -0.001294 -0.048813 -0.000154 0.000533 -0.000064 16 H -0.001294 0.002908 -0.050528 0.002267 0.001954 0.000056 13 14 15 16 1 C 0.000027 -0.090307 0.003923 -0.001258 2 H 0.000028 -0.000404 -0.000024 0.001946 3 C 0.000000 0.000848 -0.000049 0.000080 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000000 0.000004 6 C 0.000001 0.248416 -0.045026 -0.041200 7 H 0.000000 -0.045026 -0.001409 -0.001294 8 H 0.000004 -0.041200 -0.001294 0.002908 9 C -0.055068 0.267077 -0.048813 -0.050528 10 H 0.002328 -0.041260 -0.000154 0.002267 11 C 0.399978 -0.078349 0.000533 0.001954 12 H -0.021818 0.002631 -0.000064 0.000056 13 H 0.472004 -0.001964 0.000080 0.002358 14 C -0.001964 5.458653 0.387702 0.391223 15 H 0.000080 0.387702 0.503809 -0.023223 16 H 0.002358 0.391223 -0.023223 0.501007 Mulliken atomic charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.224008 8 H 0.213698 9 C -0.190465 10 H 0.218208 11 C -0.418525 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.224008 16 H 0.213698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 6 C -0.020263 9 C 0.027743 11 C -0.007480 14 C -0.020263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.012785 2 H 0.013574 3 C -0.133329 4 H 0.032792 5 H 0.035500 6 C 0.101869 7 H -0.042521 8 H -0.020669 9 C 0.012785 10 H 0.013574 11 C -0.133329 12 H 0.032792 13 H 0.035500 14 C 0.101869 15 H -0.042521 16 H -0.020669 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026359 2 H 0.000000 3 C -0.065038 4 H 0.000000 5 H 0.000000 6 C 0.038679 7 H 0.000000 8 H 0.000000 9 C 0.026359 10 H 0.000000 11 C -0.065038 12 H 0.000000 13 H 0.000000 14 C 0.038679 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= -0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1545 YYYY= -250.2974 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= -8.4501 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2492 ZZZY= 0.0000 XXYY= -136.6653 XXZZ= -121.0232 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= 3.8721 ZZXY= 0.0000 N-N= 2.187382897691D+02 E-N=-9.757276601152D+02 KE= 2.312793208686D+02 Exact polarizability: 54.740 0.000 59.713 -9.368 0.000 53.751 Approx polarizability: 40.417 0.000 50.329 -8.594 0.000 50.306 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 --- -1.3090 -0.8732 -0.0010 -0.0007 0.0003 1.4059 Low frequencies --- 63.6546 98.2279 113.3915 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 -- 63.6546 98.2279 113.3915 Red. masses -- 2.4697 2.2027 2.1780 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1683 6.2217 4.3551 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.03 -0.12 0.12 -0.02 0.13 -0.07 0.00 2 1 -0.20 0.26 -0.07 -0.37 0.27 -0.07 0.27 -0.25 0.04 3 6 0.21 -0.11 -0.03 0.13 -0.03 0.05 0.11 0.00 0.07 4 1 0.21 -0.08 -0.07 0.08 -0.01 0.06 0.23 -0.13 0.16 5 1 0.41 -0.29 0.01 0.39 -0.18 0.09 -0.03 0.18 0.04 6 6 0.00 0.04 0.02 -0.02 0.07 -0.03 -0.02 0.07 -0.10 7 1 0.00 0.06 0.09 0.05 0.10 -0.02 0.00 -0.01 -0.29 8 1 0.04 -0.03 0.03 -0.01 0.08 -0.03 -0.16 0.22 -0.12 9 6 0.01 0.08 0.03 -0.12 -0.12 -0.02 -0.13 -0.07 0.00 10 1 0.20 0.26 0.07 -0.37 -0.27 -0.07 -0.27 -0.25 -0.04 11 6 -0.21 -0.11 0.03 0.13 0.03 0.05 -0.11 0.00 -0.07 12 1 -0.21 -0.08 0.07 0.08 0.01 0.06 -0.23 -0.13 -0.16 13 1 -0.41 -0.29 -0.01 0.39 0.18 0.09 0.03 0.18 -0.04 14 6 0.00 0.04 -0.02 -0.02 -0.07 -0.03 0.02 0.07 0.10 15 1 0.00 0.06 -0.09 0.05 -0.10 -0.02 0.00 -0.01 0.29 16 1 -0.04 -0.03 -0.03 -0.01 -0.08 -0.03 0.16 0.22 0.12 4 5 6 A A A Frequencies -- 289.7653 386.6374 465.5271 Red. masses -- 2.1465 1.7107 2.1416 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0334 2.8053 0.4526 Raman Activ -- 3.3588 2.1894 5.1086 Depolar (P) -- 0.7405 0.7500 0.1285 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.10 0.03 0.06 0.06 -0.07 0.01 0.12 2 1 0.37 -0.03 0.13 0.27 -0.04 0.10 -0.07 0.03 0.11 3 6 0.01 -0.02 -0.06 0.03 -0.02 -0.04 -0.07 -0.11 -0.03 4 1 0.17 -0.04 -0.19 0.30 -0.13 -0.12 0.05 -0.07 -0.23 5 1 -0.25 -0.03 -0.10 -0.24 0.02 -0.08 -0.20 -0.31 -0.03 6 6 0.03 0.03 0.14 -0.07 0.13 0.01 -0.04 0.10 -0.03 7 1 -0.10 0.03 0.27 0.06 0.09 -0.22 0.02 0.02 -0.28 8 1 0.21 -0.08 0.16 -0.17 0.33 -0.01 -0.10 0.37 -0.04 9 6 -0.13 0.00 -0.10 0.03 -0.06 0.06 0.07 0.01 -0.12 10 1 -0.37 -0.03 -0.13 0.27 0.04 0.10 0.07 0.03 -0.11 11 6 -0.01 -0.02 0.06 0.03 0.02 -0.04 0.07 -0.11 0.03 12 1 -0.17 -0.04 0.19 0.30 0.13 -0.12 -0.05 -0.07 0.23 13 1 0.25 -0.03 0.10 -0.24 -0.02 -0.08 0.20 -0.31 0.03 14 6 -0.03 0.03 -0.14 -0.07 -0.13 0.01 0.04 0.10 0.03 15 1 0.10 0.03 -0.27 0.06 -0.09 -0.22 -0.02 0.02 0.28 16 1 -0.21 -0.08 -0.16 -0.17 -0.33 -0.01 0.10 0.37 0.04 7 8 9 A A A Frequencies -- 483.6840 683.0917 729.2822 Red. masses -- 2.0143 1.4803 1.4004 Frc consts -- 0.2777 0.4070 0.4388 IR Inten -- 0.2445 8.0809 17.3758 Raman Activ -- 5.1382 22.6644 0.3656 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.11 0.12 -0.04 0.05 -0.09 0.03 0.00 2 1 0.19 -0.09 -0.08 -0.14 0.16 0.00 0.08 -0.16 0.04 3 6 0.08 0.10 0.03 0.00 0.03 -0.01 -0.02 -0.04 0.01 4 1 0.18 -0.09 0.26 -0.38 0.33 -0.14 0.32 -0.25 0.03 5 1 0.05 0.39 0.00 0.24 -0.21 0.04 -0.26 0.06 -0.03 6 6 -0.12 -0.01 0.05 0.05 -0.02 -0.01 0.07 0.01 -0.04 7 1 -0.12 0.06 0.22 -0.02 -0.12 -0.17 0.05 0.13 0.26 8 1 -0.14 -0.24 0.04 0.00 0.13 -0.02 0.28 -0.21 0.00 9 6 0.02 -0.02 -0.11 -0.12 -0.04 -0.05 -0.09 -0.03 0.00 10 1 0.19 0.09 -0.08 0.14 0.16 0.00 0.08 0.16 0.04 11 6 0.08 -0.10 0.03 0.00 0.03 0.01 -0.02 0.04 0.01 12 1 0.18 0.09 0.26 0.38 0.33 0.14 0.32 0.25 0.03 13 1 0.05 -0.39 0.00 -0.24 -0.21 -0.04 -0.26 -0.06 -0.03 14 6 -0.12 0.01 0.05 -0.05 -0.02 0.01 0.07 -0.01 -0.04 15 1 -0.12 -0.06 0.22 0.02 -0.12 0.17 0.05 -0.13 0.26 16 1 -0.14 0.24 0.04 0.00 0.13 0.02 0.28 0.21 0.00 10 11 12 A A A Frequencies -- 878.1898 928.9991 1050.9522 Red. masses -- 2.3745 1.9775 1.3515 Frc consts -- 1.0789 1.0055 0.8795 IR Inten -- 0.1831 0.4113 2.9397 Raman Activ -- 15.7785 2.9062 2.2345 Depolar (P) -- 0.2007 0.7500 0.2654 Depolar (U) -- 0.3344 0.8571 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.07 0.06 0.06 0.10 -0.01 0.00 -0.01 2 1 0.10 0.05 0.09 -0.02 0.02 0.09 0.15 0.24 -0.01 3 6 0.04 0.06 0.00 0.04 0.06 0.02 -0.01 -0.02 -0.05 4 1 0.33 -0.02 -0.15 0.09 0.22 -0.29 -0.10 -0.15 0.27 5 1 -0.17 -0.02 -0.03 -0.11 -0.21 0.01 0.19 0.27 -0.03 6 6 0.08 -0.17 -0.03 -0.09 -0.05 -0.11 -0.04 -0.03 0.10 7 1 0.38 -0.13 -0.27 -0.33 -0.04 0.18 0.04 -0.12 -0.22 8 1 -0.02 0.12 -0.05 0.21 -0.24 -0.06 -0.06 0.33 0.10 9 6 0.02 0.12 -0.07 0.06 -0.06 0.10 0.01 0.00 0.01 10 1 -0.10 0.05 -0.09 -0.02 -0.02 0.09 -0.15 0.24 0.01 11 6 -0.04 0.06 0.00 0.04 -0.06 0.02 0.01 -0.02 0.05 12 1 -0.33 -0.02 0.15 0.09 -0.22 -0.29 0.10 -0.15 -0.27 13 1 0.17 -0.02 0.03 -0.11 0.21 0.01 -0.19 0.27 0.03 14 6 -0.08 -0.17 0.03 -0.09 0.05 -0.11 0.04 -0.03 -0.10 15 1 -0.38 -0.13 0.27 -0.33 0.04 0.18 -0.04 -0.12 0.22 16 1 0.02 0.12 0.05 0.21 0.24 -0.06 0.06 0.33 -0.10 13 14 15 A A A Frequencies -- 1072.5000 1077.2829 1108.3353 Red. masses -- 1.8485 3.0836 1.2250 Frc consts -- 1.2528 2.1084 0.8866 IR Inten -- 13.2242 0.5963 100.8387 Raman Activ -- 1.3666 13.0274 0.4314 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.02 -0.03 -0.04 -0.05 0.01 -0.01 0.00 2 1 0.05 -0.09 -0.01 0.02 -0.09 -0.05 0.21 -0.17 0.04 3 6 0.01 -0.06 0.00 -0.05 -0.06 -0.02 -0.08 0.05 -0.01 4 1 -0.42 0.17 0.03 -0.06 -0.19 0.20 0.19 -0.14 0.04 5 1 0.03 0.02 0.00 0.10 0.06 0.00 0.48 -0.34 0.09 6 6 -0.03 0.17 -0.02 0.27 0.09 -0.02 -0.01 0.03 0.00 7 1 -0.02 0.30 0.30 0.35 0.14 0.02 -0.01 0.05 0.06 8 1 0.22 -0.12 0.03 0.37 0.17 -0.01 0.02 -0.02 0.00 9 6 0.04 0.06 -0.02 0.03 -0.04 0.05 0.01 0.01 0.00 10 1 0.05 0.09 -0.01 -0.02 -0.09 0.05 0.21 0.17 0.04 11 6 0.01 0.06 0.00 0.05 -0.06 0.02 -0.08 -0.05 -0.01 12 1 -0.42 -0.17 0.03 0.06 -0.19 -0.20 0.19 0.14 0.04 13 1 0.03 -0.02 0.00 -0.10 0.06 0.00 0.48 0.34 0.09 14 6 -0.03 -0.17 -0.02 -0.27 0.09 0.02 -0.01 -0.03 0.00 15 1 -0.02 -0.30 0.30 -0.35 0.14 -0.02 -0.01 -0.05 0.06 16 1 0.22 0.12 0.03 -0.37 0.17 0.01 0.02 0.02 0.00 16 17 18 A A A Frequencies -- 1110.6951 1158.9408 1163.0742 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.0677 0.9484 0.6508 Raman Activ -- 2.8437 0.2464 8.5832 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 -0.02 0.04 -0.06 0.04 -0.01 2 1 0.16 -0.12 0.03 -0.14 0.40 -0.02 0.46 -0.31 0.09 3 6 -0.08 0.06 -0.01 -0.04 -0.01 -0.05 0.04 -0.03 0.01 4 1 0.29 -0.18 0.04 0.10 -0.25 0.24 -0.32 0.21 -0.05 5 1 0.46 -0.33 0.09 0.11 0.23 -0.04 0.13 -0.08 0.02 6 6 -0.01 0.00 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.01 7 1 -0.04 -0.01 0.01 -0.17 -0.04 0.02 0.07 0.04 0.02 8 1 -0.03 -0.01 0.00 0.28 0.08 0.03 -0.04 0.02 0.00 9 6 -0.01 0.00 0.00 0.05 0.02 0.04 0.06 0.04 0.01 10 1 -0.16 -0.12 -0.03 -0.14 -0.40 -0.02 -0.46 -0.31 -0.09 11 6 0.08 0.06 0.01 -0.04 0.01 -0.05 -0.04 -0.03 -0.01 12 1 -0.29 -0.18 -0.04 0.10 0.25 0.24 0.32 0.21 0.05 13 1 -0.46 -0.33 -0.09 0.11 -0.23 -0.04 -0.13 -0.08 -0.02 14 6 0.01 0.00 0.00 -0.02 -0.02 -0.02 0.01 -0.01 -0.01 15 1 0.04 -0.01 -0.01 -0.17 0.04 0.02 -0.07 0.04 -0.02 16 1 0.03 -0.01 0.00 0.28 -0.08 0.03 0.04 0.02 0.00 19 20 21 A A A Frequencies -- 1181.0190 1306.2949 1376.2672 Red. masses -- 1.3552 1.9528 1.1610 Frc consts -- 1.1137 1.9633 1.2956 IR Inten -- 6.9654 0.0132 0.5826 Raman Activ -- 1.6331 1.7000 21.3712 Depolar (P) -- 0.7500 0.5998 0.3739 Depolar (U) -- 0.8571 0.7498 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.03 -0.02 -0.06 -0.11 -0.05 0.02 -0.01 2 1 0.49 -0.03 0.11 -0.18 -0.27 -0.11 0.04 -0.05 0.01 3 6 0.03 -0.04 -0.03 0.03 0.05 0.05 0.02 0.01 0.00 4 1 -0.30 0.06 0.12 0.16 0.15 -0.25 0.05 0.00 -0.03 5 1 0.18 0.15 -0.02 -0.18 -0.23 0.03 -0.02 0.04 -0.01 6 6 0.00 -0.05 -0.01 0.01 0.01 0.14 0.06 0.00 -0.02 7 1 -0.11 -0.11 -0.05 0.10 -0.06 -0.14 -0.58 -0.34 -0.10 8 1 0.17 0.11 0.01 -0.07 0.30 0.12 0.12 0.06 -0.01 9 6 -0.06 -0.07 0.03 0.02 -0.06 0.11 0.05 0.02 0.01 10 1 0.49 0.03 0.11 0.18 -0.27 0.11 -0.04 -0.05 -0.01 11 6 0.03 0.04 -0.03 -0.03 0.05 -0.05 -0.02 0.01 0.00 12 1 -0.30 -0.06 0.12 -0.16 0.15 0.25 -0.05 0.00 0.03 13 1 0.18 -0.15 -0.02 0.18 -0.23 -0.03 0.02 0.04 0.01 14 6 0.00 0.05 -0.01 -0.01 0.01 -0.14 -0.06 0.00 0.02 15 1 -0.11 0.11 -0.05 -0.10 -0.06 0.14 0.58 -0.34 0.10 16 1 0.17 -0.11 0.01 0.07 0.30 -0.12 -0.12 0.06 0.01 22 23 24 A A A Frequencies -- 1386.9964 1464.0534 1465.1946 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6769 0.0428 1.3035 Raman Activ -- 11.2492 21.4599 25.8971 Depolar (P) -- 0.7500 0.3113 0.7500 Depolar (U) -- 0.8571 0.4748 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.07 0.01 0.00 -0.06 0.01 -0.01 -0.06 2 1 0.01 0.09 0.07 0.34 0.47 -0.07 0.35 0.49 -0.07 3 6 -0.02 -0.04 -0.03 -0.02 -0.02 0.08 -0.02 -0.01 0.08 4 1 -0.10 -0.10 0.16 0.00 -0.01 0.03 0.00 0.01 0.01 5 1 0.07 0.09 -0.01 -0.19 -0.25 0.07 -0.17 -0.24 0.08 6 6 0.02 -0.01 -0.06 0.03 0.01 0.00 -0.01 -0.01 -0.02 7 1 0.20 0.13 0.06 -0.04 -0.02 0.00 0.13 0.06 -0.01 8 1 -0.45 -0.36 -0.13 -0.19 -0.08 -0.03 0.01 -0.05 -0.02 9 6 0.03 -0.04 0.07 -0.01 0.00 0.06 0.01 0.01 -0.06 10 1 0.01 -0.09 0.07 -0.34 0.47 0.07 0.35 -0.49 -0.07 11 6 -0.02 0.04 -0.03 0.02 -0.02 -0.08 -0.02 0.01 0.08 12 1 -0.10 0.10 0.16 0.00 -0.01 -0.03 0.00 -0.01 0.01 13 1 0.07 -0.09 -0.01 0.19 -0.25 -0.07 -0.17 0.24 0.08 14 6 0.02 0.01 -0.06 -0.03 0.01 0.00 -0.01 0.01 -0.02 15 1 0.20 -0.13 0.06 0.04 -0.02 0.00 0.13 -0.06 -0.01 16 1 -0.45 0.36 -0.13 0.19 -0.08 0.03 0.01 0.05 -0.02 25 26 27 A A A Frequencies -- 1484.1478 1511.4930 1614.3917 Red. masses -- 1.2420 1.3230 1.1717 Frc consts -- 1.6119 1.7808 1.7993 IR Inten -- 1.0463 1.4531 2.2880 Raman Activ -- 6.8548 3.4819 11.0891 Depolar (P) -- 0.4926 0.7500 0.1590 Depolar (U) -- 0.6601 0.8571 0.2743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.01 -0.02 0.03 0.04 0.06 -0.02 2 1 0.13 0.15 -0.03 -0.06 -0.04 0.03 -0.10 -0.16 -0.02 3 6 0.00 0.01 0.02 0.00 0.01 -0.02 0.01 0.01 -0.02 4 1 0.04 0.06 -0.09 0.02 0.04 -0.06 -0.18 -0.15 0.40 5 1 -0.01 -0.04 0.02 0.09 0.09 -0.01 -0.23 -0.34 -0.01 6 6 -0.07 -0.02 -0.05 -0.08 -0.08 -0.01 -0.02 0.00 0.01 7 1 0.04 0.06 0.01 0.57 0.24 0.04 0.01 -0.07 -0.17 8 1 0.62 0.20 0.05 0.24 0.12 0.03 0.16 -0.09 0.03 9 6 0.01 -0.03 0.03 0.01 0.02 0.03 -0.04 0.06 0.02 10 1 -0.13 0.15 0.03 -0.06 0.04 0.03 0.10 -0.16 0.02 11 6 0.00 0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.01 0.02 12 1 -0.04 0.06 0.09 0.02 -0.04 -0.06 0.18 -0.15 -0.40 13 1 0.01 -0.04 -0.02 0.09 -0.09 -0.01 0.23 -0.34 0.01 14 6 0.07 -0.02 0.05 -0.08 0.08 -0.01 0.02 0.00 -0.01 15 1 -0.04 0.06 -0.01 0.57 -0.24 0.04 -0.01 -0.07 0.17 16 1 -0.62 0.20 -0.05 0.24 -0.12 0.03 -0.16 -0.09 -0.03 28 29 30 A A A Frequencies -- 1617.6881 1645.5744 1650.0088 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0634 15.8096 1.3076 Raman Activ -- 16.5136 17.8197 12.1470 Depolar (P) -- 0.7500 0.7500 0.6452 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.02 0.01 0.00 0.00 -0.02 -0.01 0.00 2 1 -0.11 -0.18 -0.02 0.00 0.02 -0.01 0.05 0.04 0.00 3 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 4 1 -0.19 -0.16 0.43 -0.01 -0.01 0.02 0.05 0.05 -0.13 5 1 -0.24 -0.36 -0.02 -0.02 -0.02 0.00 0.08 0.10 0.01 6 6 -0.02 -0.02 0.01 0.02 -0.04 -0.03 -0.01 0.05 0.03 7 1 0.03 -0.02 -0.05 -0.11 0.13 0.46 0.12 -0.11 -0.44 8 1 0.11 0.05 0.02 -0.21 0.45 -0.05 0.14 -0.46 0.04 9 6 0.05 -0.07 -0.02 0.01 0.00 0.00 0.02 -0.01 0.00 10 1 -0.11 0.18 -0.02 0.00 -0.02 -0.01 -0.05 0.04 0.00 11 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 12 1 -0.19 0.16 0.43 -0.01 0.01 0.02 -0.05 0.05 0.13 13 1 -0.24 0.36 -0.02 -0.02 0.02 0.00 -0.08 0.10 -0.01 14 6 -0.02 0.02 0.01 0.02 0.04 -0.03 0.01 0.05 -0.03 15 1 0.03 0.02 -0.05 -0.11 -0.13 0.46 -0.12 -0.11 0.44 16 1 0.11 -0.05 0.02 -0.21 -0.45 -0.05 -0.14 -0.46 -0.04 31 32 33 A A A Frequencies -- 1858.1659 1858.6694 3184.3027 Red. masses -- 4.0308 4.0963 1.0616 Frc consts -- 8.1998 8.3377 6.3424 IR Inten -- 8.7256 6.5721 15.8750 Raman Activ -- 12.3801 31.8348 44.2072 Depolar (P) -- 0.7500 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.20 -0.10 0.16 0.20 -0.10 0.00 0.00 0.00 2 1 -0.13 -0.23 -0.13 -0.13 -0.22 -0.13 0.00 0.00 0.00 3 6 -0.14 -0.17 0.12 -0.14 -0.17 0.12 0.00 0.00 0.00 4 1 0.03 -0.04 -0.33 0.03 -0.05 -0.33 0.00 0.00 0.00 5 1 0.17 0.29 0.17 0.17 0.29 0.17 0.00 0.00 0.01 6 6 -0.02 -0.02 0.01 -0.02 -0.03 0.01 -0.02 0.04 0.00 7 1 -0.05 -0.06 -0.05 -0.06 -0.06 -0.02 0.24 -0.54 0.24 8 1 0.09 0.07 0.02 0.06 0.10 0.01 0.04 0.01 -0.30 9 6 0.15 -0.20 -0.10 -0.16 0.20 0.10 0.00 0.00 0.00 10 1 -0.13 0.23 -0.13 0.13 -0.22 0.13 0.00 0.00 0.00 11 6 -0.14 0.17 0.12 0.14 -0.17 -0.12 0.00 0.00 0.00 12 1 0.03 0.04 -0.33 -0.03 -0.05 0.33 0.00 0.00 0.00 13 1 0.17 -0.29 0.17 -0.17 0.29 -0.17 0.00 0.00 0.01 14 6 -0.02 0.02 0.01 0.02 -0.03 -0.01 -0.02 -0.04 0.00 15 1 -0.05 0.06 -0.05 0.06 -0.06 0.02 0.24 0.54 0.24 16 1 0.09 -0.07 0.02 -0.06 0.10 -0.01 0.04 -0.01 -0.30 34 35 36 A A A Frequencies -- 3197.9017 3224.9177 3241.2962 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3834 6.7524 6.8007 IR Inten -- 51.7321 7.0803 27.2749 Raman Activ -- 185.2806 103.9965 24.5503 Depolar (P) -- 0.0848 0.7467 0.7500 Depolar (U) -- 0.1564 0.8550 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.01 0.01 0.00 -0.06 -0.02 0.01 0.11 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 5 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 6 6 0.02 -0.04 -0.02 -0.01 0.03 -0.06 0.00 -0.02 0.06 7 1 -0.22 0.48 -0.22 0.16 -0.34 0.14 -0.12 0.24 -0.10 8 1 -0.05 -0.01 0.40 -0.08 0.00 0.57 0.09 0.00 -0.63 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 -0.01 -0.01 0.00 0.06 -0.02 -0.01 0.11 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 13 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 14 6 -0.02 -0.04 0.02 0.01 0.03 0.06 0.00 0.02 0.06 15 1 0.22 0.48 0.22 -0.16 -0.34 -0.14 -0.12 -0.24 -0.10 16 1 0.05 -0.01 -0.40 0.08 0.00 -0.57 0.09 0.00 -0.63 37 38 39 A A A Frequencies -- 3303.1785 3304.8821 3316.4505 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0331 IR Inten -- 2.0864 37.2460 6.3893 Raman Activ -- 21.0933 20.7530 6.3434 Depolar (P) -- 0.5725 0.7500 0.7500 Depolar (U) -- 0.7282 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 0.00 -0.01 -0.04 0.01 0.00 -0.04 2 1 -0.06 0.05 0.53 -0.06 0.05 0.50 -0.05 0.04 0.45 3 6 0.02 0.02 -0.01 0.02 0.02 -0.01 -0.02 -0.02 0.03 4 1 -0.15 -0.26 -0.16 -0.16 -0.28 -0.17 0.11 0.20 0.12 5 1 -0.04 0.02 0.29 -0.04 0.02 0.31 0.06 -0.03 -0.46 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 -0.03 0.01 0.01 -0.03 0.01 0.01 -0.03 0.01 8 1 0.00 0.00 0.04 -0.01 0.00 0.09 -0.01 0.00 0.05 9 6 0.00 -0.01 0.04 0.00 0.01 -0.04 0.01 0.00 -0.04 10 1 0.06 0.05 -0.53 -0.06 -0.05 0.50 -0.05 -0.04 0.45 11 6 -0.02 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.02 0.03 12 1 0.15 -0.26 0.16 -0.16 0.28 -0.17 0.11 -0.20 0.12 13 1 0.04 0.02 -0.29 -0.04 -0.02 0.31 0.06 0.03 -0.46 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 -0.03 -0.01 0.01 0.03 0.01 0.01 0.03 0.01 16 1 0.00 0.00 -0.04 -0.01 0.00 0.09 -0.01 0.00 0.05 40 41 42 A A A Frequencies -- 3316.5624 3385.4822 3385.8651 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0222 7.5217 7.5232 IR Inten -- 2.6028 9.9787 32.0143 Raman Activ -- 224.2365 78.1538 48.4199 Depolar (P) -- 0.1378 0.5337 0.7500 Depolar (U) -- 0.2422 0.6959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 2 1 -0.05 0.04 0.43 0.01 -0.01 -0.11 -0.02 0.01 0.12 3 6 -0.02 -0.02 0.03 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.12 0.21 0.13 -0.25 -0.42 -0.25 0.25 0.42 0.25 5 1 0.06 -0.03 -0.47 0.06 -0.02 -0.42 -0.06 0.02 0.42 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 9 6 -0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.05 0.04 -0.43 -0.01 -0.01 0.11 -0.02 -0.01 0.12 11 6 0.02 -0.02 -0.03 -0.02 0.04 -0.05 -0.02 0.04 -0.05 12 1 -0.12 0.21 -0.13 0.25 -0.42 0.25 0.25 -0.42 0.25 13 1 -0.06 -0.03 0.47 -0.06 -0.02 0.42 -0.06 -0.02 0.42 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 ------------------- - 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 -- 314.15991 825.360271011.67676 X 0.99996 0.00000 -0.00922 Y 0.00000 1.00000 0.00000 Z 0.00922 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27570 0.10494 0.08561 Rotational constants (GHZ): 5.74466 2.18661 1.78391 Zero-point vibrational energy 401604.5 (Joules/Mol) 95.98579 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.58 141.33 163.14 416.91 556.28 (Kelvin) 669.79 695.91 982.82 1049.27 1263.52 1336.62 1512.08 1543.09 1549.97 1594.65 1598.04 1667.46 1673.40 1699.22 1879.46 1980.14 1995.58 2106.44 2108.09 2135.36 2174.70 2322.75 2327.49 2367.61 2373.99 2673.48 2674.21 4581.50 4601.06 4639.93 4663.50 4752.53 4754.98 4771.63 4771.79 4870.95 4871.50 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.121536 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.570131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 82.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.064 Vibrational 98.544 17.367 16.480 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.489 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.125088D-55 -55.902783 -128.720914 Total V=0 0.285236D+15 14.455204 33.284336 Vib (Bot) 0.233429D-68 -68.631845 -158.030662 Vib (Bot) 1 0.324269D+01 0.510906 1.176404 Vib (Bot) 2 0.209001D+01 0.320149 0.737169 Vib (Bot) 3 0.180491D+01 0.256457 0.590513 Vib (Bot) 4 0.660044D+00 -0.180427 -0.415449 Vib (Bot) 5 0.465454D+00 -0.332123 -0.764742 Vib (Bot) 6 0.363692D+00 -0.439266 -1.011448 Vib (Bot) 7 0.344682D+00 -0.462581 -1.065132 Vib (V=0) 0.532282D+02 1.726142 3.974588 Vib (V=0) 1 0.378101D+01 0.577608 1.329992 Vib (V=0) 2 0.264899D+01 0.423080 0.974177 Vib (V=0) 3 0.237289D+01 0.375278 0.864108 Vib (V=0) 4 0.132804D+01 0.123213 0.283708 Vib (V=0) 5 0.118312D+01 0.073027 0.168152 Vib (V=0) 6 0.111828D+01 0.048551 0.111793 Vib (V=0) 7 0.110729D+01 0.044263 0.101919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183343D+06 5.263264 12.119114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014610 -0.000007136 0.000002996 2 1 0.000003531 0.000002605 0.000001131 3 6 -0.000005298 0.000006967 -0.000000125 4 1 0.000002838 -0.000003110 0.000000022 5 1 0.000002304 -0.000001720 -0.000001496 6 6 0.000009271 0.000004973 -0.000002058 7 1 -0.000004078 -0.000001316 -0.000000552 8 1 -0.000001415 -0.000001263 -0.000002373 9 6 0.000014618 -0.000007131 -0.000002990 10 1 -0.000003534 0.000002603 -0.000001134 11 6 0.000005308 0.000006981 0.000000121 12 1 -0.000002842 -0.000003117 -0.000000020 13 1 -0.000002309 -0.000001725 0.000001498 14 6 -0.000009275 0.000004967 0.000002055 15 1 0.000004078 -0.000001316 0.000000553 16 1 0.000001415 -0.000001262 0.000002373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014618 RMS 0.000004751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010285 RMS 0.000003239 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00162 0.00209 0.00348 0.02404 0.02462 Eigenvalues --- 0.03666 0.03731 0.04755 0.05155 0.05163 Eigenvalues --- 0.05230 0.05245 0.05293 0.08768 0.09644 Eigenvalues --- 0.12646 0.12735 0.12938 0.13487 0.14047 Eigenvalues --- 0.14487 0.15717 0.16041 0.19304 0.20062 Eigenvalues --- 0.22581 0.24560 0.29870 0.33081 0.33099 Eigenvalues --- 0.36335 0.36336 0.37264 0.37522 0.38898 Eigenvalues --- 0.38925 0.39522 0.39528 0.39969 0.39980 Eigenvalues --- 0.74335 0.74429 Angle between quadratic step and forces= 47.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R3 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R7 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R8 2.93063 0.00001 0.00000 0.00000 0.00000 2.93062 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R11 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R15 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 A1 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A2 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A5 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A8 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A9 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A10 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A11 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A12 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A13 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A14 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A17 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A19 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A20 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A21 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A22 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A23 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A24 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 D1 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 D2 3.13670 0.00000 0.00000 -0.00007 -0.00007 3.13664 D3 3.13879 0.00000 0.00000 0.00007 0.00007 3.13886 D4 -0.00570 0.00000 0.00000 -0.00003 -0.00003 -0.00573 D5 1.11779 0.00000 0.00000 0.00006 0.00006 1.11785 D6 -3.11029 0.00000 0.00000 0.00002 0.00002 -3.11027 D7 -0.97929 0.00000 0.00000 0.00005 0.00005 -0.97924 D8 -2.02302 0.00000 0.00000 0.00003 0.00003 -2.02299 D9 0.03208 0.00000 0.00000 -0.00001 -0.00001 0.03207 D10 2.16308 0.00000 0.00000 0.00001 0.00001 2.16310 D11 -1.11997 0.00000 0.00000 -0.00003 -0.00003 -1.12000 D12 3.05695 0.00000 0.00000 -0.00002 -0.00002 3.05694 D13 1.01535 0.00000 0.00000 -0.00003 -0.00003 1.01532 D14 3.05695 0.00000 0.00000 -0.00002 -0.00002 3.05694 D15 0.95069 0.00000 0.00000 0.00000 0.00000 0.95069 D16 -1.09091 0.00000 0.00000 -0.00001 -0.00001 -1.09092 D17 1.01535 0.00000 0.00000 -0.00003 -0.00003 1.01532 D18 -1.09091 0.00000 0.00000 -0.00001 -0.00001 -1.09092 D19 -3.13252 0.00000 0.00000 -0.00002 -0.00002 -3.13254 D20 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 D21 3.13670 0.00000 0.00000 -0.00007 -0.00007 3.13664 D22 3.13879 0.00000 0.00000 0.00007 0.00007 3.13886 D23 -0.00570 0.00000 0.00000 -0.00003 -0.00003 -0.00573 D24 -0.97929 0.00000 0.00000 0.00005 0.00005 -0.97924 D25 1.11779 0.00000 0.00000 0.00006 0.00006 1.11785 D26 -3.11029 0.00000 0.00000 0.00002 0.00002 -3.11027 D27 2.16308 0.00000 0.00000 0.00001 0.00001 2.16310 D28 -2.02302 0.00000 0.00000 0.00003 0.00003 -2.02299 D29 0.03208 0.00000 0.00000 -0.00001 -0.00001 0.03207 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.175582D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8382 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.389 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.5498 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3201 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8382 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2993 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.389 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1143 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7198 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.8392 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.3267 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 64.0448 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -178.2065 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -56.1091 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -115.9106 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 1.8382 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 123.9356 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 175.1506 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 58.1754 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 175.1506 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) 54.4705 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 58.1754 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) -179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.1143 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) 179.7198 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 179.8392 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -0.3267 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) -56.1091 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 64.0448 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -178.2065 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) 123.9356 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -115.9106 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 1.8382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-120|Freq|RHF|3-21G|C6H10|FC1510|07-Feb-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||CHAIR_TS_MINIMI ZE_FRE||0,1|C,-1.5116142126,-0.1106004263,-0.2565867558|H,-1.537506228 6,-0.2156644084,-1.3279639432|C,-2.1372223093,-0.9867187329,0.49971520 42|H,-2.6805421111,-1.8115449718,0.0797119299|H,-2.1304152047,-0.91772 16892,1.5720682973|C,-0.7318437342,1.0740496935,0.2567354781|H,-1.2118 375854,1.9910753271,-0.0751476078|H,-0.7359084505,1.0786904888,1.34166 46481|C,1.511648978,-0.1101248958,0.2565869826|H,1.5375739119,-0.21517 87801,1.3279643689|C,2.1375325842,-0.9860478505,-0.4997133033|H,2.6811 117058,-1.8107024138,-0.0797084659|H,2.1307040145,-0.9170548374,-1.572 0665217|C,0.7315062434,1.0742791411,-0.2567374898|H,1.2112118935,1.991 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2,0.00000150,-0.00000927,-0.00000497,0.00000206,0.00000408,0.00000132, 0.00000055,0.00000142,0.00000126,0.00000237,-0.00001462,0.00000713,0.0 0000299,0.00000353,-0.00000260,0.00000113,-0.00000531,-0.00000698,-0.0 0000012,0.00000284,0.00000312,0.00000002,0.00000231,0.00000172,-0.0000 0150,0.00000927,-0.00000497,-0.00000205,-0.00000408,0.00000132,-0.0000 0055,-0.00000141,0.00000126,-0.00000237|||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 17:19:06 2013.