Entering Link 1 = C:\G09W\l1.exe PID= 1060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\chair_ts_froz en_2.chk --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- chair ts frozen 2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44025 -0.00006 -0.30481 H -1.80334 -0.00008 -1.31768 C -1.07044 1.20802 0.25366 H -0.89585 1.27536 1.31014 C -1.07039 -1.20803 0.2537 H -1.35796 -2.12921 -0.21827 H -1.35803 2.1291 -0.21849 H -0.89536 -1.2752 1.31012 C 1.44058 -0.00001 0.30477 H 1.80426 -0.00002 1.31742 C 1.07031 -1.20794 -0.25364 H 0.89463 -1.27485 -1.30994 C 1.07027 1.208 -0.2536 H 1.35804 2.12921 0.21819 H 1.35811 -2.12922 0.21798 H 0.89499 1.27505 -1.30995 The following ModRedundant input section has been read: B 3 13 D B 5 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,5) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7865 estimate D2E/DX2 ! ! R5 R(1,12) 2.8438 estimate D2E/DX2 ! ! R6 R(1,13) 2.7865 estimate D2E/DX2 ! ! R7 R(1,16) 2.8442 estimate D2E/DX2 ! ! R8 R(3,4) 1.0729 estimate D2E/DX2 ! ! R9 R(3,7) 1.0743 estimate D2E/DX2 ! ! R10 R(3,9) 2.787 estimate D2E/DX2 ! ! R11 R(3,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,14) 2.5976 estimate D2E/DX2 ! ! R13 R(3,16) 2.5124 estimate D2E/DX2 ! ! R14 R(4,9) 2.8454 estimate D2E/DX2 ! ! R15 R(4,13) 2.5131 estimate D2E/DX2 ! ! R16 R(5,6) 1.0742 estimate D2E/DX2 ! ! R17 R(5,8) 1.0729 estimate D2E/DX2 ! ! R18 R(5,9) 2.7869 estimate D2E/DX2 ! ! R19 R(5,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R20 R(5,12) 2.5121 estimate D2E/DX2 ! ! R21 R(5,15) 2.5976 estimate D2E/DX2 ! ! R22 R(6,11) 2.5974 estimate D2E/DX2 ! ! R23 R(7,13) 2.5974 estimate D2E/DX2 ! ! R24 R(8,9) 2.8449 estimate D2E/DX2 ! ! R25 R(8,11) 2.5127 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,13) 1.3814 estimate D2E/DX2 ! ! R29 R(11,12) 1.0729 estimate D2E/DX2 ! ! R30 R(11,15) 1.0743 estimate D2E/DX2 ! ! R31 R(13,14) 1.0743 estimate D2E/DX2 ! ! R32 R(13,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0956 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.0971 estimate D2E/DX2 ! ! A3 A(3,1,5) 121.9838 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.7725 estimate D2E/DX2 ! ! A5 A(1,3,7) 120.0332 estimate D2E/DX2 ! ! A6 A(4,3,7) 114.9944 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.0392 estimate D2E/DX2 ! ! A8 A(1,5,8) 119.772 estimate D2E/DX2 ! ! A9 A(6,5,8) 114.9973 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.1033 estimate D2E/DX2 ! ! A11 A(10,9,13) 118.1022 estimate D2E/DX2 ! ! A12 A(11,9,13) 121.9693 estimate D2E/DX2 ! ! A13 A(9,11,12) 119.7646 estimate D2E/DX2 ! ! A14 A(9,11,15) 120.0438 estimate D2E/DX2 ! ! A15 A(12,11,15) 115.0 estimate D2E/DX2 ! ! A16 A(9,13,14) 120.0384 estimate D2E/DX2 ! ! A17 A(9,13,16) 119.7647 estimate D2E/DX2 ! ! A18 A(14,13,16) 114.9972 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 167.6413 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 14.3884 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -28.0354 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 178.7116 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -14.3951 estimate D2E/DX2 ! ! D6 D(2,1,5,8) -167.6693 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -178.7181 estimate D2E/DX2 ! ! D8 D(3,1,5,8) 28.0077 estimate D2E/DX2 ! ! D9 D(10,9,11,12) -167.6746 estimate D2E/DX2 ! ! D10 D(10,9,11,15) -14.4 estimate D2E/DX2 ! ! D11 D(13,9,11,12) 28.0074 estimate D2E/DX2 ! ! D12 D(13,9,11,15) -178.718 estimate D2E/DX2 ! ! D13 D(10,9,13,14) 14.3949 estimate D2E/DX2 ! ! D14 D(10,9,13,16) 167.649 estimate D2E/DX2 ! ! D15 D(11,9,13,14) 178.7131 estimate D2E/DX2 ! ! D16 D(11,9,13,16) -28.0328 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440246 -0.000058 -0.304812 2 1 0 -1.803340 -0.000079 -1.317680 3 6 0 -1.070444 1.208017 0.253665 4 1 0 -0.895855 1.275355 1.310138 5 6 0 -1.070388 -1.208032 0.253700 6 1 0 -1.357955 -2.129208 -0.218267 7 1 0 -1.358032 2.129102 -0.218489 8 1 0 -0.895362 -1.275197 1.310121 9 6 0 1.440577 -0.000009 0.304772 10 1 0 1.804262 -0.000021 1.317416 11 6 0 1.070311 -1.207941 -0.253641 12 1 0 0.894628 -1.274852 -1.309938 13 6 0 1.070274 1.207998 -0.253604 14 1 0 1.358044 2.129214 0.218186 15 1 0 1.358115 -2.129222 0.217982 16 1 0 0.894988 1.275055 -1.309950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 C 1.381338 2.113234 0.000000 4 H 2.128639 3.058707 1.072917 0.000000 5 C 1.381279 2.113198 2.416050 2.704392 0.000000 6 H 2.132497 2.437266 3.382670 3.760400 1.074250 7 H 2.132494 2.437197 1.074259 1.810854 3.382627 8 H 2.128588 3.058707 2.704276 2.550552 1.072926 9 C 2.944611 3.627031 2.786964 2.845387 2.786911 10 H 3.627458 4.467496 3.294671 2.986179 3.294601 11 C 2.786485 3.293780 3.267575 3.532417 2.199997 12 H 2.843768 2.983981 3.531431 4.071140 2.512114 13 C 2.786527 3.293838 2.199999 2.513063 3.267567 14 H 3.554961 4.109394 2.597579 2.646033 4.127439 15 H 3.554923 4.109295 4.127509 4.226621 2.597593 16 H 2.844210 2.984460 2.512430 3.173638 3.531773 6 7 8 9 10 6 H 0.000000 7 H 4.258310 0.000000 8 H 1.810883 3.760314 0.000000 9 C 3.555115 3.555155 2.844897 0.000000 10 H 4.109912 4.110021 2.985648 1.075971 0.000000 11 C 2.597395 4.127220 2.512716 1.381312 2.113285 12 H 2.644958 4.225238 3.173133 2.128515 3.058696 13 C 4.127286 2.597370 3.532027 1.381373 2.113327 14 H 5.069645 2.750955 4.226130 2.132580 2.437429 15 H 2.750882 5.069643 2.645804 2.132576 2.437477 16 H 4.225698 2.645143 4.071106 2.128564 3.058701 11 12 13 14 15 11 C 0.000000 12 H 1.072896 0.000000 13 C 2.415940 2.703931 0.000000 14 H 3.382604 3.759997 1.074260 0.000000 15 H 1.074252 1.810886 3.382644 4.258435 0.000000 16 H 2.704033 2.549907 1.072889 1.810859 3.760075 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 -1.440246 -0.000058 -0.304812 2 1 0 -1.803340 -0.000079 -1.317680 3 6 0 -1.070444 1.208017 0.253665 4 1 0 -0.895855 1.275355 1.310138 5 6 0 -1.070388 -1.208032 0.253700 6 1 0 -1.357955 -2.129208 -0.218267 7 1 0 -1.358032 2.129102 -0.218489 8 1 0 -0.895362 -1.275197 1.310121 9 6 0 1.440577 -0.000009 0.304772 10 1 0 1.804262 -0.000021 1.317416 11 6 0 1.070311 -1.207941 -0.253641 12 1 0 0.894628 -1.274852 -1.309938 13 6 0 1.070274 1.207998 -0.253604 14 1 0 1.358044 2.129214 0.218186 15 1 0 1.358115 -2.129222 0.217982 16 1 0 0.894988 1.275055 -1.309950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616974 3.6638238 2.3300178 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7195344163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.615185373 A.U. after 11 cycles Convg = 0.3643D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65313 -0.63691 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51246 -0.50423 -0.49622 Alpha occ. eigenvalues -- -0.47968 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28179 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31972 0.32723 0.32984 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38743 0.38749 0.41748 0.53953 0.53997 Alpha virt. eigenvalues -- 0.58236 0.58632 0.87529 0.88084 0.88578 Alpha virt. eigenvalues -- 0.93210 0.98207 0.99650 1.06221 1.07155 Alpha virt. eigenvalues -- 1.07221 1.08349 1.11643 1.13242 1.18319 Alpha virt. eigenvalues -- 1.24298 1.30015 1.30330 1.31630 1.33881 Alpha virt. eigenvalues -- 1.34740 1.38113 1.40394 1.41093 1.43297 Alpha virt. eigenvalues -- 1.46202 1.51045 1.60784 1.64791 1.65629 Alpha virt. eigenvalues -- 1.75798 1.86356 1.97253 2.23374 2.26208 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272766 0.405892 0.441274 -0.051651 0.441331 -0.046109 2 H 0.405892 0.464233 -0.040907 0.002195 -0.040912 -0.002139 3 C 0.441274 -0.040907 5.304076 0.397092 -0.105985 0.003063 4 H -0.051651 0.002195 0.397092 0.469700 0.000587 -0.000016 5 C 0.441331 -0.040912 -0.105985 0.000587 5.304163 0.389708 6 H -0.046109 -0.002139 0.003063 -0.000016 0.389708 0.470951 7 H -0.046114 -0.002141 0.389701 -0.023628 0.003064 -0.000058 8 H -0.051657 0.002195 0.000588 0.001811 0.397100 -0.023622 9 C -0.038456 0.000026 -0.036260 -0.003735 -0.036265 0.000512 10 H 0.000025 0.000003 0.000133 0.000264 0.000131 -0.000007 11 C -0.036313 0.000131 -0.016856 0.000322 0.096340 -0.006582 12 H -0.003754 0.000266 0.000323 0.000002 -0.011876 -0.000246 13 C -0.036309 0.000133 0.096454 -0.011835 -0.016856 0.000124 14 H 0.000513 -0.000007 -0.006576 -0.000245 0.000124 0.000000 15 H 0.000513 -0.000007 0.000124 -0.000005 -0.006574 -0.000047 16 H -0.003749 0.000266 -0.011865 0.000523 0.000322 -0.000005 7 8 9 10 11 12 1 C -0.046114 -0.051657 -0.038456 0.000025 -0.036313 -0.003754 2 H -0.002141 0.002195 0.000026 0.000003 0.000131 0.000266 3 C 0.389701 0.000588 -0.036260 0.000133 -0.016856 0.000323 4 H -0.023628 0.001811 -0.003735 0.000264 0.000322 0.000002 5 C 0.003064 0.397100 -0.036265 0.000131 0.096340 -0.011876 6 H -0.000058 -0.023622 0.000512 -0.000007 -0.006582 -0.000246 7 H 0.470978 -0.000016 0.000512 -0.000007 0.000124 -0.000005 8 H -0.000016 0.469691 -0.003740 0.000265 -0.011846 0.000524 9 C 0.000512 -0.003740 5.272704 0.405886 0.441333 -0.051673 10 H -0.000007 0.000265 0.405886 0.464201 -0.040897 0.002195 11 C 0.000124 -0.011846 0.441333 -0.040897 5.304156 0.397111 12 H -0.000005 0.000524 -0.051673 0.002195 0.397111 0.469717 13 C -0.006584 0.000322 0.441277 -0.040891 -0.106016 0.000589 14 H -0.000047 -0.000005 -0.046095 -0.002139 0.003065 -0.000016 15 H 0.000000 -0.000246 -0.046092 -0.002137 0.389709 -0.023620 16 H -0.000246 0.000002 -0.051668 0.002195 0.000588 0.001813 13 14 15 16 1 C -0.036309 0.000513 0.000513 -0.003749 2 H 0.000133 -0.000007 -0.000007 0.000266 3 C 0.096454 -0.006576 0.000124 -0.011865 4 H -0.011835 -0.000245 -0.000005 0.000523 5 C -0.016856 0.000124 -0.006574 0.000322 6 H 0.000124 0.000000 -0.000047 -0.000005 7 H -0.006584 -0.000047 0.000000 -0.000246 8 H 0.000322 -0.000005 -0.000246 0.000002 9 C 0.441277 -0.046095 -0.046092 -0.051668 10 H -0.040891 -0.002139 -0.002137 0.002195 11 C -0.106016 0.003065 0.389709 0.000588 12 H 0.000589 -0.000016 -0.023620 0.001813 13 C 5.304067 0.389702 0.003064 0.397103 14 H 0.389702 0.470949 -0.000058 -0.023626 15 H 0.003064 -0.000058 0.470924 -0.000016 16 H 0.397103 -0.023626 -0.000016 0.469727 Mulliken atomic charges: 1 1 C -0.248201 2 H 0.210772 3 C -0.414378 4 H 0.218619 5 C -0.414401 6 H 0.214474 7 H 0.214466 8 H 0.218633 9 C -0.248269 10 H 0.210780 11 C -0.414369 12 H 0.218649 13 C -0.414346 14 H 0.214464 15 H 0.214470 16 H 0.218636 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037429 3 C 0.018708 5 C 0.018706 9 C -0.037489 11 C 0.018750 13 C 0.018753 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= -0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9761 YY= -35.6206 ZZ= -36.6095 XY= -0.0002 XZ= 1.9064 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2407 YY= 3.1148 ZZ= 2.1259 XY= -0.0002 XZ= 1.9064 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0035 YYY= -0.0020 ZZZ= 0.0006 XYY= 0.0000 XXY= 0.0013 XXZ= 0.0063 XZZ= -0.0036 YZZ= 0.0011 YYZ= 0.0001 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9134 YYYY= -307.7630 ZZZZ= -87.0851 XXXY= -0.0011 XXXZ= 13.5747 YYYX= -0.0001 YYYZ= 0.0002 ZZZX= 2.5959 ZZZY= 0.0001 XXYY= -116.4185 XXZZ= -78.7508 YYZZ= -68.7607 XXYZ= 0.0002 YYXZ= 4.1302 ZZXY= -0.0002 N-N= 2.277195344163D+02 E-N=-9.937117255318D+02 KE= 2.311157565870D+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 -0.000017485 0.000008219 -0.000001757 2 1 0.000003504 -0.000000553 -0.000010950 3 6 0.011001572 -0.000015019 -0.002605928 4 1 0.000029859 -0.000013316 -0.000007833 5 6 0.010982946 0.000016083 -0.002560019 6 1 -0.000007484 0.000002754 -0.000006037 7 1 -0.000009828 -0.000005612 -0.000000433 8 1 0.000004715 0.000007555 -0.000012491 9 6 -0.000055592 0.000010439 -0.000007943 10 1 -0.000000601 0.000000113 0.000012832 11 6 -0.010967349 0.000023733 0.002584748 12 1 0.000017485 -0.000007405 -0.000009409 13 6 -0.010986318 -0.000026495 0.002629688 14 1 0.000005979 -0.000007679 0.000002115 15 1 0.000003959 0.000005005 0.000006793 16 1 -0.000005362 0.000002178 -0.000013377 ------------------------------------------------------------------- Cartesian Forces: Max 0.011001572 RMS 0.003258292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003357300 RMS 0.001070597 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440168 -0.000101 -0.304857 2 1 0 -1.803313 -0.000126 -1.317707 3 6 0 -1.070051 1.208146 0.253585 4 1 0 -0.895798 1.275451 1.310276 5 6 0 -1.070392 -1.208138 0.253716 6 1 0 -1.358025 -2.129289 -0.218182 7 1 0 -1.358061 2.129262 -0.218666 8 1 0 -0.895339 -1.275305 1.310143 9 6 0 1.440499 -0.000053 0.304818 10 1 0 1.804234 -0.000069 1.317444 11 6 0 1.070315 -1.208047 -0.253657 12 1 0 0.894605 -1.274960 -1.309961 13 6 0 1.069880 1.208127 -0.253524 14 1 0 1.358073 2.129374 0.218363 15 1 0 1.358185 -2.129302 0.217897 16 1 0 0.894931 1.275151 -1.310089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 C 1.381560 2.113423 0.000000 4 H 2.128856 3.058918 1.073075 0.000000 5 C 1.381336 2.113252 2.416284 2.704629 0.000000 6 H 2.132533 2.437328 3.382893 3.760598 1.074216 7 H 2.132688 2.437301 1.074442 1.811172 3.382918 8 H 2.128663 3.058773 2.704509 2.550756 1.072937 9 C 2.944477 3.626969 2.786616 2.845373 2.786872 10 H 3.627396 4.467484 3.294403 2.986164 3.294605 11 C 2.786446 3.293784 3.267484 3.532599 2.200013 12 H 2.843706 2.983961 3.531340 4.071337 2.512123 13 C 2.786179 3.293570 2.199196 2.512747 3.267475 14 H 3.555078 4.109579 2.597246 2.646015 4.127672 15 H 3.554932 4.109323 4.127489 4.226829 2.597655 16 H 2.844195 2.984445 2.512115 3.173803 3.531955 6 7 8 9 10 6 H 0.000000 7 H 4.258551 0.000000 8 H 1.810841 3.760644 0.000000 9 C 3.555125 3.555271 2.844835 0.000000 10 H 4.109940 4.110206 2.985628 1.075971 0.000000 11 C 2.597457 4.127452 2.512726 1.381369 2.113339 12 H 2.645034 4.225417 3.173144 2.128590 3.058762 13 C 4.127266 2.597037 3.531937 1.381595 2.113517 14 H 5.069908 2.751068 4.226309 2.132774 2.437532 15 H 2.750993 5.069906 2.645880 2.132612 2.437539 16 H 4.225906 2.645124 4.071303 2.128782 3.058912 11 12 13 14 15 11 C 0.000000 12 H 1.072907 0.000000 13 C 2.416174 2.704163 0.000000 14 H 3.382895 3.760327 1.074443 0.000000 15 H 1.074218 1.810844 3.382868 4.258676 0.000000 16 H 2.704270 2.550110 1.073046 1.811177 3.760272 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 -1.440168 -0.000097 -0.304857 2 1 0 -1.803313 -0.000122 -1.317707 3 6 0 -1.070051 1.208151 0.253585 4 1 0 -0.895799 1.275456 1.310276 5 6 0 -1.070392 -1.208133 0.253716 6 1 0 -1.358025 -2.129284 -0.218182 7 1 0 -1.358061 2.129266 -0.218666 8 1 0 -0.895339 -1.275301 1.310143 9 6 0 1.440499 -0.000048 0.304818 10 1 0 1.804234 -0.000064 1.317444 11 6 0 1.070315 -1.208042 -0.253657 12 1 0 0.894605 -1.274955 -1.309961 13 6 0 1.069880 1.208132 -0.253524 14 1 0 1.358073 2.129378 0.218363 15 1 0 1.358185 -2.129298 0.217897 16 1 0 0.894931 1.275155 -1.310089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609647 3.6644709 2.3301116 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7148299442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.615202065 A.U. after 8 cycles Convg = 0.9091D-08 -V/T = 2.0022 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 0.000025502 -0.000058584 0.000091510 2 1 0.000007257 0.000001726 -0.000009143 3 6 0.011027048 -0.000003892 -0.002608621 4 1 0.000003971 -0.000006594 -0.000122526 5 6 0.010853643 0.000181316 -0.002575674 6 1 -0.000006956 -0.000016645 -0.000028009 7 1 0.000037237 -0.000111367 0.000070952 8 1 0.000017759 0.000014132 -0.000024737 9 6 -0.000098704 -0.000056354 -0.000101253 10 1 -0.000004359 0.000002397 0.000011027 11 6 -0.010838020 0.000188986 0.002600419 12 1 0.000004441 -0.000000831 0.000002823 13 6 -0.011011740 -0.000015369 0.002632576 14 1 -0.000041141 -0.000113467 -0.000069270 15 1 0.000003448 -0.000014394 0.000028764 16 1 0.000020614 0.000008938 0.000101162 ------------------------------------------------------------------- Cartesian Forces: Max 0.011027048 RMS 0.003244939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003318927 RMS 0.001056141 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018713 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440168 -0.000014 -0.304857 2 1 0 -1.803313 -0.000031 -1.317707 3 6 0 -1.070448 1.208123 0.253681 4 1 0 -0.895832 1.275463 1.310160 5 6 0 -1.069994 -1.208161 0.253620 6 1 0 -1.357984 -2.129368 -0.218444 7 1 0 -1.358102 2.129183 -0.218404 8 1 0 -0.895305 -1.275294 1.310259 9 6 0 1.440499 0.000035 0.304818 10 1 0 1.804234 0.000026 1.317444 11 6 0 1.069918 -1.208070 -0.253561 12 1 0 0.894572 -1.274948 -1.310077 13 6 0 1.070278 1.208104 -0.253620 14 1 0 1.358114 2.129294 0.218100 15 1 0 1.358144 -2.129382 0.218159 16 1 0 0.894965 1.275162 -1.309972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 C 1.381395 2.113288 0.000000 4 H 2.128714 3.058773 1.072928 0.000000 5 C 1.381501 2.113387 2.416284 2.704625 0.000000 6 H 2.132691 2.437370 3.382961 3.760730 1.074433 7 H 2.132531 2.437259 1.074225 1.810812 3.382850 8 H 2.128806 3.058918 2.704513 2.550756 1.073084 9 C 2.944477 3.626969 2.786925 2.845325 2.786564 10 H 3.627396 4.467484 3.294675 2.986159 3.294332 11 C 2.786137 3.293512 3.267484 3.532327 2.199195 12 H 2.843753 2.983966 3.531612 4.071337 2.511798 13 C 2.786487 3.293842 2.200014 2.513072 3.267476 14 H 3.554971 4.109422 2.597641 2.646109 4.127418 15 H 3.555039 4.109480 4.127742 4.226800 2.597260 16 H 2.844148 2.984440 2.512440 3.173649 3.531683 6 7 8 9 10 6 H 0.000000 7 H 4.258551 0.000000 8 H 1.811201 3.760512 0.000000 9 C 3.555232 3.555165 2.844883 0.000000 10 H 4.110097 4.110049 2.985633 1.075971 0.000000 11 C 2.597062 4.127199 2.512400 1.381534 2.113474 12 H 2.644939 4.225446 3.173298 2.128733 3.058906 13 C 4.127519 2.597432 3.532209 1.381429 2.113382 14 H 5.069908 2.751066 4.226338 2.132617 2.437491 15 H 2.750995 5.069906 2.645786 2.132770 2.437581 16 H 4.225878 2.645219 4.071303 2.128639 3.058767 11 12 13 14 15 11 C 0.000000 12 H 1.073053 0.000000 13 C 2.416174 2.704168 0.000000 14 H 3.382828 3.760195 1.074226 0.000000 15 H 1.074434 1.811204 3.382935 4.258676 0.000000 16 H 2.704266 2.550111 1.072899 1.810816 3.760404 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 1.440168 0.000018 -0.304857 2 1 0 1.803313 0.000036 -1.317707 3 6 0 1.070448 -1.208118 0.253681 4 1 0 0.895832 -1.275458 1.310160 5 6 0 1.069994 1.208166 0.253620 6 1 0 1.357984 2.129373 -0.218444 7 1 0 1.358102 -2.129178 -0.218404 8 1 0 0.895305 1.275298 1.310259 9 6 0 -1.440499 -0.000030 0.304818 10 1 0 -1.804234 -0.000022 1.317444 11 6 0 -1.069918 1.208075 -0.253561 12 1 0 -0.894572 1.274953 -1.310077 13 6 0 -1.070278 -1.208100 -0.253620 14 1 0 -1.358114 -2.129290 0.218100 15 1 0 -1.358144 2.129386 0.218159 16 1 0 -0.894965 -1.275158 -1.309972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609647 3.6644709 2.3301116 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7148292465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.615202024 A.U. after 12 cycles Convg = 0.7764D-08 -V/T = 2.0022 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 0.000025505 0.000074867 0.000091561 2 1 0.000007275 -0.000002839 -0.000009149 3 6 0.010872360 -0.000180191 -0.002621553 4 1 0.000042895 -0.000019894 -0.000020081 5 6 0.011008301 0.000005039 -0.002562821 6 1 0.000039596 0.000108546 0.000065334 7 1 -0.000009299 0.000013773 -0.000022400 8 1 -0.000021202 0.000000829 -0.000127099 9 6 -0.000098716 0.000077070 -0.000101301 10 1 -0.000004375 -0.000002178 0.000011029 11 6 -0.010992649 0.000012693 0.002587736 12 1 0.000043487 -0.000014166 0.000105055 13 6 -0.010857066 -0.000191679 0.002645328 14 1 0.000005466 0.000011706 0.000024081 15 1 -0.000043181 0.000110822 -0.000064578 16 1 -0.000018397 -0.000004397 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.011008301 RMS 0.003244933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003310714 RMS 0.001056189 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04174 -0.00019 0.01621 0.01711 0.01739 Eigenvalues --- 0.01857 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02396 0.02401 0.02424 0.02566 0.02608 Eigenvalues --- 0.02854 0.10577 0.12560 0.13774 0.14439 Eigenvalues --- 0.15077 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15996 0.18772 0.32778 0.33018 Eigenvalues --- 0.33537 0.33758 0.33817 0.34933 0.35819 Eigenvalues --- 0.36474 0.36485 0.36642 0.43571 0.43869 Eigenvalues --- 0.45350 0.461521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R21 R22 R12 1 0.37511 -0.37433 -0.21748 -0.21747 0.21711 R23 D4 D15 D7 D12 1 0.21710 -0.16479 -0.16475 -0.16400 -0.16397 RFO step: Lambda0=5.107536102D-09 Lambda=-7.51067130D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.01561708 RMS(Int)= 0.00039123 Iteration 2 RMS(Cart)= 0.00030234 RMS(Int)= 0.00027166 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 -0.00106 -0.00106 2.03225 R2 2.61035 0.00117 0.00000 0.00023 0.00014 2.61049 R3 2.61024 0.00118 0.00000 -0.00025 -0.00034 2.60990 R4 5.26569 -0.00165 0.00000 -0.04274 -0.04282 5.22287 R5 5.37394 -0.00032 0.00000 -0.01808 -0.01778 5.35616 R6 5.26577 -0.00165 0.00000 -0.04264 -0.04272 5.22305 R7 5.37478 -0.00032 0.00000 -0.01797 -0.01767 5.35711 R8 2.02752 0.00072 0.00000 -0.00025 -0.00025 2.02727 R9 2.03006 0.00063 0.00000 0.00078 0.00078 2.03084 R10 5.26660 -0.00166 0.00000 -0.04276 -0.04284 5.22376 R11 4.15739 -0.00336 0.00000 -0.10031 -0.10039 4.05700 R12 4.90871 -0.00116 0.00000 -0.06848 -0.06849 4.84022 R13 4.74781 -0.00131 0.00000 -0.06354 -0.06369 4.68411 R14 5.37700 -0.00035 0.00000 -0.01829 -0.01800 5.35900 R15 4.74900 -0.00132 0.00000 -0.06374 -0.06390 4.68510 R16 2.03004 0.00063 0.00000 0.00084 0.00085 2.03089 R17 2.02754 0.00070 0.00000 -0.00021 -0.00020 2.02733 R18 5.26650 -0.00166 0.00000 -0.04286 -0.04294 5.22356 R19 4.15739 -0.00335 0.00000 -0.10060 -0.10068 4.05671 R20 4.74721 -0.00129 0.00000 -0.06429 -0.06444 4.68276 R21 4.90874 -0.00116 0.00000 -0.06883 -0.06884 4.83990 R22 4.90837 -0.00115 0.00000 -0.06876 -0.06877 4.83960 R23 4.90832 -0.00115 0.00000 -0.06840 -0.06841 4.83990 R24 5.37608 -0.00034 0.00000 -0.01839 -0.01810 5.35798 R25 4.74835 -0.00130 0.00000 -0.06448 -0.06464 4.68371 R26 2.03329 0.00001 0.00000 -0.00106 -0.00106 2.03223 R27 2.61030 0.00117 0.00000 -0.00025 -0.00034 2.60996 R28 2.61042 0.00116 0.00000 0.00023 0.00013 2.61055 R29 2.02748 0.00071 0.00000 -0.00021 -0.00020 2.02728 R30 2.03004 0.00063 0.00000 0.00084 0.00085 2.03089 R31 2.03006 0.00063 0.00000 0.00078 0.00078 2.03084 R32 2.02747 0.00073 0.00000 -0.00025 -0.00025 2.02722 A1 2.06116 -0.00001 0.00000 0.00283 0.00262 2.06377 A2 2.06118 -0.00001 0.00000 0.00288 0.00266 2.06384 A3 2.12902 -0.00008 0.00000 -0.01656 -0.01710 2.11192 A4 2.09042 -0.00036 0.00000 -0.00803 -0.00863 2.08179 A5 2.09497 -0.00054 0.00000 -0.01168 -0.01209 2.08288 A6 2.00703 0.00004 0.00000 -0.00306 -0.00353 2.00351 A7 2.09508 -0.00055 0.00000 -0.01168 -0.01209 2.08299 A8 2.09042 -0.00035 0.00000 -0.00798 -0.00857 2.08184 A9 2.00708 0.00004 0.00000 -0.00305 -0.00351 2.00357 A10 2.06129 -0.00002 0.00000 0.00287 0.00265 2.06395 A11 2.06127 -0.00002 0.00000 0.00282 0.00261 2.06388 A12 2.12877 -0.00007 0.00000 -0.01654 -0.01708 2.11169 A13 2.09029 -0.00035 0.00000 -0.00796 -0.00856 2.08173 A14 2.09516 -0.00055 0.00000 -0.01169 -0.01211 2.08305 A15 2.00713 0.00004 0.00000 -0.00304 -0.00351 2.00362 A16 2.09506 -0.00055 0.00000 -0.01169 -0.01211 2.08295 A17 2.09029 -0.00035 0.00000 -0.00802 -0.00862 2.08167 A18 2.00708 0.00004 0.00000 -0.00306 -0.00352 2.00356 D1 2.92589 -0.00103 0.00000 -0.02103 -0.02089 2.90501 D2 0.25112 0.00104 0.00000 0.03484 0.03467 0.28579 D3 -0.48931 -0.00147 0.00000 -0.06613 -0.06581 -0.55512 D4 3.11911 0.00061 0.00000 -0.01026 -0.01026 3.10885 D5 -0.25124 -0.00104 0.00000 -0.03469 -0.03452 -0.28576 D6 -2.92638 0.00104 0.00000 0.02106 0.02092 -2.90547 D7 -3.11922 -0.00060 0.00000 0.01041 0.01042 -3.10880 D8 0.48883 0.00147 0.00000 0.06617 0.06585 0.55468 D9 -2.92647 0.00104 0.00000 0.02107 0.02092 -2.90555 D10 -0.25133 -0.00104 0.00000 -0.03469 -0.03451 -0.28584 D11 0.48882 0.00147 0.00000 0.06616 0.06584 0.55466 D12 -3.11922 -0.00060 0.00000 0.01040 0.01041 -3.10881 D13 0.25124 0.00104 0.00000 0.03483 0.03466 0.28589 D14 2.92603 -0.00104 0.00000 -0.02105 -0.02090 2.90512 D15 3.11913 0.00061 0.00000 -0.01025 -0.01025 3.10888 D16 -0.48926 -0.00147 0.00000 -0.06613 -0.06581 -0.55508 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.048228 0.001800 NO RMS Displacement 0.015711 0.001200 NO Predicted change in Energy=-2.255127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443248 -0.000097 -0.305264 2 1 0 -1.808211 -0.000006 -1.316864 3 6 0 -1.044923 1.202230 0.246134 4 1 0 -0.887958 1.267234 1.305380 5 6 0 -1.044867 -1.202185 0.245835 6 1 0 -1.345326 -2.121610 -0.222524 7 1 0 -1.345576 2.121606 -0.222138 8 1 0 -0.887474 -1.267271 1.305048 9 6 0 1.443523 -0.000048 0.305224 10 1 0 1.808983 0.000053 1.316633 11 6 0 1.044800 -1.202099 -0.245787 12 1 0 0.886858 -1.266952 -1.304902 13 6 0 1.044764 1.202214 -0.246084 14 1 0 1.345559 2.121708 0.221868 15 1 0 1.345458 -2.121616 0.222270 16 1 0 0.887215 1.266960 -1.305231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075423 0.000000 3 C 1.381410 2.114461 0.000000 4 H 2.123359 3.054330 1.072785 0.000000 5 C 1.381099 2.114228 2.404415 2.691707 0.000000 6 H 2.125383 2.431675 3.370133 3.745390 1.074699 7 H 2.125576 2.431809 1.074673 1.809055 3.370016 8 H 2.123138 3.054200 2.691565 2.534505 1.072818 9 C 2.950617 3.633861 2.764295 2.835863 2.764190 10 H 3.634220 4.474305 3.276581 2.979826 3.276652 11 C 2.763825 3.275959 3.223310 3.498468 2.146719 12 H 2.834359 2.978035 3.497764 4.047919 2.478012 13 C 2.763920 3.275877 2.146874 2.479250 3.223302 14 H 3.543637 4.100687 2.561334 2.625399 4.094261 15 H 3.543446 4.100706 4.094196 4.200664 2.561164 16 H 2.834859 2.978366 2.478726 3.156981 3.497918 6 7 8 9 10 6 H 0.000000 7 H 4.243216 0.000000 8 H 1.809143 3.745215 0.000000 9 C 3.543617 3.543811 2.835322 0.000000 10 H 4.101235 4.101225 2.979451 1.075411 0.000000 11 C 2.561005 4.094077 2.478512 1.381130 2.114309 12 H 2.623858 4.199817 3.155961 2.123071 3.054188 13 C 4.094007 2.561167 3.498272 1.381442 2.114546 14 H 5.044214 2.727516 4.200582 2.125651 2.432014 15 H 2.727300 5.044213 2.624557 2.125452 2.431864 16 H 4.199870 2.624665 4.047889 2.123288 3.054322 11 12 13 14 15 11 C 0.000000 12 H 1.072789 0.000000 13 C 2.404312 2.691247 0.000000 14 H 3.369992 3.744923 1.074675 0.000000 15 H 1.074702 1.809149 3.370106 4.243323 0.000000 16 H 2.691376 2.533912 1.072757 1.809062 3.745089 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 -1.445665 -0.000102 -0.293581 2 1 0 -1.818797 -0.000011 -1.302197 3 6 0 -1.042895 1.202226 0.254578 4 1 0 -0.877369 1.267230 1.312520 5 6 0 -1.042841 -1.202189 0.254279 6 1 0 -1.347078 -2.121614 -0.211635 7 1 0 -1.347324 2.121601 -0.211248 8 1 0 -0.876888 -1.267275 1.312184 9 6 0 1.445948 -0.000052 0.293543 10 1 0 1.819575 0.000049 1.301964 11 6 0 1.042783 -1.202103 -0.254225 12 1 0 0.876281 -1.266957 -1.312029 13 6 0 1.042743 1.202210 -0.254522 14 1 0 1.347313 2.121704 0.210982 15 1 0 1.347215 -2.121620 0.211386 16 1 0 0.876635 1.266956 -1.312361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6073706 3.7388973 2.3675668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 228.9376203702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.616932510 A.U. after 12 cycles Convg = 0.6273D-08 -V/T = 2.0019 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 0.004435416 0.000156500 -0.001938794 2 1 -0.000447439 0.000004984 -0.000241006 3 6 0.006772840 0.003077736 -0.001292635 4 1 0.000793163 0.000451796 0.000266283 5 6 0.006706307 -0.003243748 -0.001123338 6 1 0.000763323 -0.000726104 0.000416624 7 1 0.000748357 0.000740777 0.000405692 8 1 0.000761746 -0.000461896 0.000242130 9 6 -0.004502734 0.000157990 0.001930977 10 1 0.000449720 0.000005454 0.000243162 11 6 -0.006690841 -0.003237736 0.001146917 12 1 -0.000741823 -0.000476135 -0.000262814 13 6 -0.006757640 0.003069048 0.001315422 14 1 -0.000752134 0.000738556 -0.000405153 15 1 -0.000766759 -0.000723844 -0.000416757 16 1 -0.000771502 0.000466622 -0.000286709 ------------------------------------------------------------------- Cartesian Forces: Max 0.006772840 RMS 0.002431450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004808139 RMS 0.001653209 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04140 0.00234 0.01616 0.01716 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02187 0.02365 Eigenvalues --- 0.02432 0.02483 0.02658 0.02709 0.02726 Eigenvalues --- 0.03051 0.10187 0.12842 0.13693 0.14335 Eigenvalues --- 0.14865 0.15013 0.15323 0.15327 0.15564 Eigenvalues --- 0.15676 0.15944 0.18873 0.32626 0.32871 Eigenvalues --- 0.33408 0.33598 0.33779 0.34846 0.35776 Eigenvalues --- 0.36471 0.36485 0.36632 0.43820 0.43970 Eigenvalues --- 0.45431 0.460401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R21 R22 R12 1 0.37647 -0.37539 -0.21816 -0.21815 0.21806 R23 D4 D15 D7 D12 1 0.21804 -0.16232 -0.16228 -0.16160 -0.16156 RFO step: Lambda0=9.443503615D-09 Lambda=-5.28217197D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02231844 RMS(Int)= 0.00013852 Iteration 2 RMS(Cart)= 0.00007642 RMS(Int)= 0.00002794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03225 0.00038 0.00000 0.00024 0.00024 2.03249 R2 2.61049 0.00464 0.00000 0.01039 0.01035 2.62084 R3 2.60990 0.00481 0.00000 0.01044 0.01040 2.62030 R4 5.22287 -0.00199 0.00000 -0.07636 -0.07634 5.14654 R5 5.35616 0.00048 0.00000 -0.03790 -0.03787 5.31829 R6 5.22305 -0.00202 0.00000 -0.07590 -0.07587 5.14718 R7 5.35711 0.00047 0.00000 -0.03745 -0.03742 5.31969 R8 2.02727 0.00084 0.00000 0.00059 0.00058 2.02785 R9 2.03084 0.00107 0.00000 0.00201 0.00202 2.03285 R10 5.22376 -0.00203 0.00000 -0.07616 -0.07613 5.14763 R11 4.05700 -0.00313 0.00000 -0.09138 -0.09146 3.96554 R12 4.84022 -0.00147 0.00000 -0.08914 -0.08916 4.75106 R13 4.68411 -0.00107 0.00000 -0.04772 -0.04773 4.63639 R14 5.35900 0.00045 0.00000 -0.03811 -0.03808 5.32093 R15 4.68510 -0.00107 0.00000 -0.04807 -0.04807 4.63703 R16 2.03089 0.00106 0.00000 0.00200 0.00201 2.03290 R17 2.02733 0.00077 0.00000 0.00053 0.00052 2.02785 R18 5.22356 -0.00200 0.00000 -0.07662 -0.07659 5.14697 R19 4.05671 -0.00311 0.00000 -0.09174 -0.09182 3.96489 R20 4.68276 -0.00101 0.00000 -0.04757 -0.04758 4.63519 R21 4.83990 -0.00148 0.00000 -0.09000 -0.09001 4.74989 R22 4.83960 -0.00148 0.00000 -0.08988 -0.08990 4.74970 R23 4.83990 -0.00147 0.00000 -0.08903 -0.08904 4.75086 R24 5.35798 0.00046 0.00000 -0.03854 -0.03850 5.31948 R25 4.68371 -0.00101 0.00000 -0.04791 -0.04791 4.63580 R26 2.03223 0.00038 0.00000 0.00025 0.00025 2.03248 R27 2.60996 0.00479 0.00000 0.01043 0.01040 2.62035 R28 2.61055 0.00463 0.00000 0.01038 0.01035 2.62090 R29 2.02728 0.00078 0.00000 0.00054 0.00053 2.02781 R30 2.03089 0.00106 0.00000 0.00200 0.00201 2.03290 R31 2.03084 0.00107 0.00000 0.00201 0.00201 2.03286 R32 2.02722 0.00084 0.00000 0.00060 0.00059 2.02781 A1 2.06377 -0.00117 0.00000 -0.00307 -0.00308 2.06069 A2 2.06384 -0.00116 0.00000 -0.00295 -0.00296 2.06088 A3 2.11192 0.00276 0.00000 0.00302 0.00300 2.11493 A4 2.08179 -0.00005 0.00000 -0.00006 -0.00009 2.08170 A5 2.08288 0.00071 0.00000 -0.00006 -0.00009 2.08279 A6 2.00351 -0.00069 0.00000 -0.00666 -0.00668 1.99683 A7 2.08299 0.00071 0.00000 -0.00005 -0.00007 2.08291 A8 2.08184 -0.00003 0.00000 0.00007 0.00003 2.08188 A9 2.00357 -0.00070 0.00000 -0.00673 -0.00675 1.99682 A10 2.06395 -0.00117 0.00000 -0.00297 -0.00298 2.06096 A11 2.06388 -0.00118 0.00000 -0.00310 -0.00311 2.06077 A12 2.11169 0.00278 0.00000 0.00308 0.00306 2.11475 A13 2.08173 -0.00002 0.00000 0.00010 0.00006 2.08179 A14 2.08305 0.00071 0.00000 -0.00006 -0.00009 2.08297 A15 2.00362 -0.00070 0.00000 -0.00674 -0.00676 1.99686 A16 2.08295 0.00071 0.00000 -0.00008 -0.00010 2.08285 A17 2.08167 -0.00004 0.00000 -0.00002 -0.00006 2.08161 A18 2.00356 -0.00069 0.00000 -0.00666 -0.00669 1.99687 D1 2.90501 -0.00038 0.00000 -0.00941 -0.00940 2.89561 D2 0.28579 -0.00011 0.00000 0.00677 0.00676 0.29255 D3 -0.55512 0.00091 0.00000 -0.02061 -0.02056 -0.57569 D4 3.10885 0.00118 0.00000 -0.00443 -0.00441 3.10444 D5 -0.28576 0.00011 0.00000 -0.00669 -0.00668 -0.29244 D6 -2.90547 0.00035 0.00000 0.00938 0.00937 -2.89609 D7 -3.10880 -0.00118 0.00000 0.00453 0.00451 -3.10430 D8 0.55468 -0.00094 0.00000 0.02061 0.02056 0.57523 D9 -2.90555 0.00035 0.00000 0.00939 0.00938 -2.89617 D10 -0.28584 0.00011 0.00000 -0.00667 -0.00666 -0.29250 D11 0.55466 -0.00094 0.00000 0.02057 0.02052 0.57518 D12 -3.10881 -0.00118 0.00000 0.00451 0.00449 -3.10432 D13 0.28589 -0.00011 0.00000 0.00674 0.00673 0.29262 D14 2.90512 -0.00038 0.00000 -0.00942 -0.00941 2.89571 D15 3.10888 0.00118 0.00000 -0.00442 -0.00440 3.10448 D16 -0.55508 0.00091 0.00000 -0.02058 -0.02053 -0.57561 Item Value Threshold Converged? Maximum Force 0.004808 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.053244 0.001800 NO RMS Displacement 0.022353 0.001200 NO Predicted change in Energy=-1.866661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420978 -0.000152 -0.302489 2 1 0 -1.780338 -0.000153 -1.316228 3 6 0 -1.019668 1.208067 0.247618 4 1 0 -0.876265 1.279635 1.308675 5 6 0 -1.019438 -1.207957 0.247644 6 1 0 -1.319663 -2.127424 -0.223219 7 1 0 -1.320300 2.127316 -0.223357 8 1 0 -0.875565 -1.279434 1.308644 9 6 0 1.421138 -0.000103 0.302468 10 1 0 1.780808 -0.000091 1.316089 11 6 0 1.019398 -1.207888 -0.247630 12 1 0 0.875165 -1.279184 -1.308571 13 6 0 1.019536 1.208068 -0.247605 14 1 0 1.320242 2.127412 0.223143 15 1 0 1.319755 -2.127424 0.223019 16 1 0 0.875750 1.279433 -1.308601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075550 0.000000 3 C 1.386889 2.117552 0.000000 4 H 2.128477 3.057011 1.073093 0.000000 5 C 1.386604 2.117417 2.416024 2.708209 0.000000 6 H 2.131158 2.435606 3.381891 3.761828 1.075764 7 H 2.131319 2.435596 1.075740 1.806337 3.381776 8 H 2.128329 3.056980 2.708173 2.559068 1.073094 9 C 2.905786 3.587426 2.724008 2.815713 2.723661 10 H 3.587649 4.428414 3.231709 2.949202 3.231392 11 C 2.723429 3.230951 3.199984 3.493335 2.098130 12 H 2.814319 2.947486 3.492640 4.057713 2.452834 13 C 2.723769 3.231261 2.098476 2.453812 3.199979 14 H 3.509573 4.063224 2.514154 2.592634 4.074234 15 H 3.508997 4.062652 4.074188 4.196332 2.513534 16 H 2.815059 2.948254 2.453471 3.149554 3.492956 6 7 8 9 10 6 H 0.000000 7 H 4.254741 0.000000 8 H 1.806354 3.761750 0.000000 9 C 3.509107 3.509685 2.814946 0.000000 10 H 4.062996 4.063574 2.948404 1.075541 0.000000 11 C 2.513434 4.074109 2.453159 1.386632 2.117483 12 H 2.591287 4.195474 3.148788 2.128282 3.056976 13 C 4.074059 2.514049 3.492991 1.386918 2.117622 14 H 5.027123 2.678027 4.196007 2.131382 2.435759 15 H 2.676875 5.027122 2.591737 2.131217 2.435757 16 H 4.195780 2.592161 4.057693 2.128427 3.057009 11 12 13 14 15 11 C 0.000000 12 H 1.073071 0.000000 13 C 2.415956 2.707936 0.000000 14 H 3.381768 3.761533 1.075741 0.000000 15 H 1.075765 1.806360 3.381882 4.254835 0.000000 16 H 2.707962 2.558617 1.073070 1.806344 3.761605 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 -1.423125 -0.000159 -0.292161 2 1 0 -1.789832 -0.000159 -1.303266 3 6 0 -1.017834 1.208061 0.255019 4 1 0 -0.866735 1.279628 1.315007 5 6 0 -1.017603 -1.207964 0.255043 6 1 0 -1.321237 -2.127431 -0.213629 7 1 0 -1.321876 2.127310 -0.213762 8 1 0 -0.866034 -1.279440 1.314971 9 6 0 1.423306 -0.000109 0.292156 10 1 0 1.790322 -0.000098 1.303139 11 6 0 1.017585 -1.207894 -0.255013 12 1 0 0.865656 -1.279190 -1.314879 13 6 0 1.017723 1.208062 -0.254989 14 1 0 1.321837 2.127405 0.213564 15 1 0 1.321350 -2.127430 0.213443 16 1 0 0.866241 1.279427 -1.314913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685884 3.8697321 2.4093969 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 229.8851611937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.618420852 A.U. after 10 cycles Convg = 0.7942D-08 -V/T = 2.0020 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 0.001471123 0.000174517 0.000736211 2 1 -0.000337464 -0.000006695 -0.000178348 3 6 0.004400166 -0.000928192 -0.003289068 4 1 0.000867724 0.000032898 0.000315457 5 6 0.004368697 0.000739939 -0.003195798 6 1 0.000027500 0.000242489 0.000373488 7 1 0.000036734 -0.000226118 0.000361458 8 1 0.000839145 -0.000028853 0.000315025 9 6 -0.001519904 0.000175561 -0.000750482 10 1 0.000339272 -0.000006364 0.000180240 11 6 -0.004357993 0.000750156 0.003218433 12 1 -0.000824640 -0.000039419 -0.000331308 13 6 -0.004389443 -0.000940340 0.003311152 14 1 -0.000039152 -0.000228091 -0.000361182 15 1 -0.000029747 0.000244553 -0.000373661 16 1 -0.000852018 0.000043959 -0.000331618 ------------------------------------------------------------------- Cartesian Forces: Max 0.004400166 RMS 0.001657704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001410647 RMS 0.000615275 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04134 0.00236 0.01615 0.01720 0.01742 Eigenvalues --- 0.01955 0.02065 0.02107 0.02191 0.02426 Eigenvalues --- 0.02439 0.02500 0.02684 0.02739 0.02878 Eigenvalues --- 0.03034 0.10126 0.12864 0.13625 0.14267 Eigenvalues --- 0.14859 0.15000 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18926 0.32554 0.32726 Eigenvalues --- 0.33129 0.33320 0.33715 0.34787 0.35740 Eigenvalues --- 0.36464 0.36485 0.36595 0.43890 0.44203 Eigenvalues --- 0.45351 0.459971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R21 R22 R12 1 0.37637 -0.37616 -0.21902 -0.21901 0.21818 R23 D4 D15 D7 D12 1 0.21816 -0.16175 -0.16171 -0.16093 -0.16089 RFO step: Lambda0=3.229941516D-09 Lambda=-2.87354528D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.01831487 RMS(Int)= 0.00020667 Iteration 2 RMS(Cart)= 0.00017090 RMS(Int)= 0.00009800 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03249 0.00028 0.00000 0.00038 0.00038 2.03287 R2 2.62084 -0.00055 0.00000 -0.00013 -0.00016 2.62068 R3 2.62030 -0.00039 0.00000 -0.00009 -0.00012 2.62018 R4 5.14654 -0.00060 0.00000 -0.04030 -0.04036 5.10618 R5 5.31829 -0.00059 0.00000 -0.04578 -0.04565 5.27264 R6 5.14718 -0.00064 0.00000 -0.04041 -0.04047 5.10671 R7 5.31969 -0.00061 0.00000 -0.04580 -0.04567 5.27402 R8 2.02785 0.00125 0.00000 0.00303 0.00304 2.03089 R9 2.03285 -0.00021 0.00000 -0.00063 -0.00063 2.03222 R10 5.14763 -0.00065 0.00000 -0.04064 -0.04069 5.10693 R11 3.96554 -0.00141 0.00000 -0.09343 -0.09340 3.87214 R12 4.75106 -0.00027 0.00000 -0.05975 -0.05976 4.69131 R13 4.63639 -0.00123 0.00000 -0.09187 -0.09195 4.54444 R14 5.32093 -0.00062 0.00000 -0.04645 -0.04632 5.27460 R15 4.63703 -0.00123 0.00000 -0.09224 -0.09232 4.54471 R16 2.03290 -0.00023 0.00000 -0.00067 -0.00067 2.03223 R17 2.02785 0.00122 0.00000 0.00303 0.00303 2.03089 R18 5.14697 -0.00061 0.00000 -0.04052 -0.04057 5.10640 R19 3.96489 -0.00140 0.00000 -0.09324 -0.09322 3.87167 R20 4.63519 -0.00119 0.00000 -0.09177 -0.09185 4.54334 R21 4.74989 -0.00027 0.00000 -0.05945 -0.05945 4.69044 R22 4.74970 -0.00027 0.00000 -0.05933 -0.05934 4.69036 R23 4.75086 -0.00027 0.00000 -0.05963 -0.05964 4.69123 R24 5.31948 -0.00060 0.00000 -0.04641 -0.04628 5.27320 R25 4.63580 -0.00119 0.00000 -0.09212 -0.09220 4.54360 R26 2.03248 0.00028 0.00000 0.00038 0.00038 2.03286 R27 2.62035 -0.00041 0.00000 -0.00012 -0.00014 2.62021 R28 2.62090 -0.00057 0.00000 -0.00016 -0.00019 2.62071 R29 2.02781 0.00123 0.00000 0.00305 0.00305 2.03086 R30 2.03290 -0.00023 0.00000 -0.00067 -0.00067 2.03223 R31 2.03286 -0.00021 0.00000 -0.00064 -0.00063 2.03222 R32 2.02781 0.00126 0.00000 0.00305 0.00306 2.03087 A1 2.06069 0.00001 0.00000 0.00191 0.00189 2.06258 A2 2.06088 0.00000 0.00000 0.00188 0.00186 2.06274 A3 2.11493 -0.00005 0.00000 -0.01015 -0.01033 2.10460 A4 2.08170 -0.00011 0.00000 -0.00497 -0.00519 2.07651 A5 2.08279 -0.00005 0.00000 -0.00537 -0.00551 2.07728 A6 1.99683 -0.00026 0.00000 -0.00556 -0.00572 1.99111 A7 2.08291 -0.00005 0.00000 -0.00534 -0.00548 2.07744 A8 2.08188 -0.00012 0.00000 -0.00500 -0.00522 2.07666 A9 1.99682 -0.00025 0.00000 -0.00555 -0.00571 1.99111 A10 2.06096 -0.00001 0.00000 0.00185 0.00183 2.06279 A11 2.06077 0.00001 0.00000 0.00188 0.00186 2.06263 A12 2.11475 -0.00004 0.00000 -0.01009 -0.01026 2.10449 A13 2.08179 -0.00011 0.00000 -0.00498 -0.00520 2.07659 A14 2.08297 -0.00006 0.00000 -0.00536 -0.00550 2.07747 A15 1.99686 -0.00025 0.00000 -0.00557 -0.00573 1.99113 A16 2.08285 -0.00005 0.00000 -0.00539 -0.00553 2.07732 A17 2.08161 -0.00011 0.00000 -0.00494 -0.00516 2.07645 A18 1.99687 -0.00026 0.00000 -0.00558 -0.00574 1.99113 D1 2.89561 -0.00059 0.00000 -0.01868 -0.01862 2.87699 D2 0.29255 0.00034 0.00000 0.01533 0.01527 0.30782 D3 -0.57569 -0.00072 0.00000 -0.04001 -0.03989 -0.61558 D4 3.10444 0.00021 0.00000 -0.00600 -0.00600 3.09844 D5 -0.29244 -0.00036 0.00000 -0.01540 -0.01534 -0.30778 D6 -2.89609 0.00057 0.00000 0.01865 0.01859 -2.87750 D7 -3.10430 -0.00023 0.00000 0.00593 0.00593 -3.09837 D8 0.57523 0.00070 0.00000 0.03998 0.03986 0.61509 D9 -2.89617 0.00058 0.00000 0.01868 0.01863 -2.87755 D10 -0.29250 -0.00036 0.00000 -0.01540 -0.01534 -0.30783 D11 0.57518 0.00070 0.00000 0.04001 0.03989 0.61508 D12 -3.10432 -0.00023 0.00000 0.00593 0.00593 -3.09840 D13 0.29262 0.00034 0.00000 0.01533 0.01526 0.30789 D14 2.89571 -0.00060 0.00000 -0.01873 -0.01867 2.87704 D15 3.10448 0.00021 0.00000 -0.00600 -0.00600 3.09848 D16 -0.57561 -0.00073 0.00000 -0.04005 -0.03994 -0.61555 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.041797 0.001800 NO RMS Displacement 0.018336 0.001200 NO Predicted change in Energy=-1.067785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420444 -0.000145 -0.307803 2 1 0 -1.794494 -0.000153 -1.316427 3 6 0 -0.997550 1.204460 0.233784 4 1 0 -0.856245 1.276323 1.296729 5 6 0 -0.997372 -1.204371 0.233812 6 1 0 -1.308310 -2.123239 -0.230415 7 1 0 -1.308824 2.123124 -0.230611 8 1 0 -0.855575 -1.276104 1.296698 9 6 0 1.420494 -0.000094 0.307782 10 1 0 1.794671 -0.000088 1.316352 11 6 0 0.997345 -1.204311 -0.233829 12 1 0 0.855402 -1.275930 -1.296689 13 6 0 0.997434 1.204470 -0.233803 14 1 0 1.308720 2.123196 0.230462 15 1 0 1.308358 -2.123215 0.230277 16 1 0 0.855968 1.276200 -1.296722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075749 0.000000 3 C 1.386805 2.118811 0.000000 4 H 2.126549 3.055860 1.074702 0.000000 5 C 1.386541 2.118675 2.408830 2.702508 0.000000 6 H 2.127461 2.433781 3.374260 3.754138 1.075411 7 H 2.127601 2.433757 1.075406 1.804070 3.374153 8 H 2.126399 3.055821 2.702432 2.552427 1.074700 9 C 2.906867 3.601972 2.702474 2.791200 2.702190 10 H 3.602062 4.451251 3.227908 2.942273 3.227646 11 C 2.702072 3.227442 3.162348 3.454265 2.048801 12 H 2.790161 2.941078 3.453709 4.021137 2.404231 13 C 2.702352 3.227701 2.049048 2.404957 3.162346 14 H 3.499521 4.065884 2.482533 2.557576 4.048552 15 H 3.499045 4.065388 4.048536 4.168895 2.482072 16 H 2.790890 2.941838 2.404812 3.107677 3.454075 6 7 8 9 10 6 H 0.000000 7 H 4.246363 0.000000 8 H 1.804074 3.754046 0.000000 9 C 3.499110 3.499586 2.790457 0.000000 10 H 4.065557 4.066056 2.941498 1.075743 0.000000 11 C 2.482033 4.048487 2.404367 1.386555 2.118712 12 H 2.556662 4.168208 3.106944 2.126362 3.055812 13 C 4.048471 2.482491 3.453886 1.386820 2.118851 14 H 5.009338 2.657843 4.168486 2.127635 2.433853 15 H 2.656913 5.009337 2.556846 2.127493 2.433871 16 H 4.168608 2.557381 4.021127 2.126511 3.055852 11 12 13 14 15 11 C 0.000000 12 H 1.074686 0.000000 13 C 2.408781 2.702274 0.000000 14 H 3.374140 3.753897 1.075406 0.000000 15 H 1.075411 1.804076 3.374246 4.246411 0.000000 16 H 2.702344 2.552129 1.074688 1.804073 3.753985 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 -1.426899 -0.000136 -0.276221 2 1 0 -1.823218 -0.000140 -1.276305 3 6 0 -0.992092 1.204464 0.255857 4 1 0 -0.827255 1.276326 1.315408 5 6 0 -0.991934 -1.204366 0.255881 6 1 0 -1.313095 -2.123231 -0.201339 7 1 0 -1.313577 2.123131 -0.201523 8 1 0 -0.826609 -1.276101 1.315362 9 6 0 1.426988 -0.000110 0.276228 10 1 0 1.823434 -0.000108 1.276255 11 6 0 0.991925 -1.204323 -0.255868 12 1 0 0.826452 -1.275940 -1.315321 13 6 0 0.992036 1.204458 -0.255844 14 1 0 1.313546 2.123181 0.201406 15 1 0 1.313143 -2.123230 0.201228 16 1 0 0.827039 1.276189 -1.315365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051337 3.9510963 2.4426447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.0575698381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.619104144 A.U. after 10 cycles Convg = 0.5483D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002695848 0.000148859 -0.001362206 2 1 -0.000095271 -0.000004856 -0.000122933 3 6 0.002005366 0.001370142 0.001629425 4 1 -0.000278642 0.000120128 -0.000504932 5 6 0.001964749 -0.001521398 0.001729325 6 1 0.000270752 -0.000468513 0.000133328 7 1 0.000279329 0.000474616 0.000130765 8 1 -0.000307788 -0.000118929 -0.000502700 9 6 -0.002724263 0.000149427 0.001355397 10 1 0.000096729 -0.000004643 0.000124610 11 6 -0.001956465 -0.001517166 -0.001717089 12 1 0.000313783 -0.000125926 0.000492887 13 6 -0.001997250 0.001364598 -0.001617524 14 1 -0.000280429 0.000474243 -0.000130368 15 1 -0.000271732 -0.000468068 -0.000133212 16 1 0.000285281 0.000127485 0.000495228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724263 RMS 0.001084082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002365358 RMS 0.000829205 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04107 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01989 0.02067 0.02110 0.02203 0.02459 Eigenvalues --- 0.02488 0.02543 0.02748 0.02809 0.02993 Eigenvalues --- 0.03289 0.09743 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18860 0.32369 0.32613 Eigenvalues --- 0.33104 0.33328 0.33638 0.34714 0.35723 Eigenvalues --- 0.36471 0.36485 0.36662 0.43860 0.44250 Eigenvalues --- 0.45389 0.459001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R21 R22 R12 1 0.37769 -0.37713 -0.21943 -0.21942 0.21887 R23 D4 D15 D7 D12 1 0.21886 -0.16045 -0.16040 -0.15967 -0.15962 RFO step: Lambda0=1.411636363D-10 Lambda=-1.09156637D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.02464281 RMS(Int)= 0.00019321 Iteration 2 RMS(Cart)= 0.00012461 RMS(Int)= 0.00003118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R2 2.62068 0.00223 0.00000 0.00665 0.00667 2.62735 R3 2.62018 0.00237 0.00000 0.00691 0.00694 2.62712 R4 5.10618 -0.00118 0.00000 -0.08811 -0.08811 5.01807 R5 5.27264 0.00035 0.00000 -0.03793 -0.03797 5.23467 R6 5.10671 -0.00122 0.00000 -0.08819 -0.08820 5.01851 R7 5.27402 0.00034 0.00000 -0.03842 -0.03847 5.23555 R8 2.03089 -0.00081 0.00000 -0.00344 -0.00344 2.02746 R9 2.03222 0.00068 0.00000 0.00170 0.00171 2.03393 R10 5.10693 -0.00122 0.00000 -0.08845 -0.08846 5.01848 R11 3.87214 -0.00098 0.00000 -0.08790 -0.08781 3.78433 R12 4.69131 -0.00070 0.00000 -0.09117 -0.09118 4.60013 R13 4.54444 0.00036 0.00000 -0.02438 -0.02437 4.52007 R14 5.27460 0.00033 0.00000 -0.03910 -0.03915 5.23546 R15 4.54471 0.00036 0.00000 -0.02471 -0.02470 4.52001 R16 2.03223 0.00067 0.00000 0.00169 0.00170 2.03393 R17 2.03089 -0.00084 0.00000 -0.00346 -0.00345 2.02744 R18 5.10640 -0.00119 0.00000 -0.08836 -0.08837 5.01803 R19 3.87167 -0.00097 0.00000 -0.08796 -0.08787 3.78380 R20 4.54334 0.00040 0.00000 -0.02399 -0.02399 4.51935 R21 4.69044 -0.00070 0.00000 -0.09081 -0.09082 4.59962 R22 4.69036 -0.00070 0.00000 -0.09071 -0.09072 4.59964 R23 4.69123 -0.00070 0.00000 -0.09106 -0.09107 4.60016 R24 5.27320 0.00035 0.00000 -0.03858 -0.03862 5.23458 R25 4.54360 0.00040 0.00000 -0.02431 -0.02430 4.51929 R26 2.03286 0.00015 0.00000 0.00023 0.00023 2.03309 R27 2.62021 0.00236 0.00000 0.00689 0.00692 2.62713 R28 2.62071 0.00222 0.00000 0.00663 0.00666 2.62737 R29 2.03086 -0.00083 0.00000 -0.00344 -0.00343 2.02744 R30 2.03223 0.00067 0.00000 0.00169 0.00170 2.03393 R31 2.03222 0.00068 0.00000 0.00170 0.00171 2.03393 R32 2.03087 -0.00080 0.00000 -0.00342 -0.00341 2.02746 A1 2.06258 -0.00046 0.00000 -0.00012 -0.00015 2.06243 A2 2.06274 -0.00048 0.00000 -0.00021 -0.00024 2.06250 A3 2.10460 0.00122 0.00000 -0.00223 -0.00221 2.10239 A4 2.07651 0.00002 0.00000 -0.00145 -0.00148 2.07504 A5 2.07728 0.00034 0.00000 -0.00141 -0.00146 2.07583 A6 1.99111 -0.00027 0.00000 -0.00547 -0.00553 1.98558 A7 2.07744 0.00034 0.00000 -0.00150 -0.00156 2.07588 A8 2.07666 0.00002 0.00000 -0.00158 -0.00161 2.07505 A9 1.99111 -0.00026 0.00000 -0.00550 -0.00556 1.98555 A10 2.06279 -0.00048 0.00000 -0.00024 -0.00027 2.06251 A11 2.06263 -0.00047 0.00000 -0.00016 -0.00019 2.06244 A12 2.10449 0.00123 0.00000 -0.00214 -0.00212 2.10237 A13 2.07659 0.00002 0.00000 -0.00153 -0.00156 2.07503 A14 2.07747 0.00034 0.00000 -0.00152 -0.00158 2.07589 A15 1.99113 -0.00026 0.00000 -0.00552 -0.00558 1.98556 A16 2.07732 0.00034 0.00000 -0.00143 -0.00148 2.07584 A17 2.07645 0.00002 0.00000 -0.00140 -0.00142 2.07502 A18 1.99113 -0.00027 0.00000 -0.00549 -0.00555 1.98558 D1 2.87699 -0.00002 0.00000 -0.00682 -0.00683 2.87016 D2 0.30782 -0.00010 0.00000 0.01061 0.01062 0.31844 D3 -0.61558 0.00077 0.00000 -0.01499 -0.01502 -0.63060 D4 3.09844 0.00069 0.00000 0.00244 0.00243 3.10087 D5 -0.30778 0.00010 0.00000 -0.01085 -0.01086 -0.31863 D6 -2.87750 0.00000 0.00000 0.00709 0.00710 -2.87041 D7 -3.09837 -0.00070 0.00000 -0.00270 -0.00268 -3.10105 D8 0.61509 -0.00079 0.00000 0.01524 0.01527 0.63037 D9 -2.87755 0.00000 0.00000 0.00711 0.00712 -2.87043 D10 -0.30783 0.00010 0.00000 -0.01081 -0.01082 -0.31865 D11 0.61508 -0.00079 0.00000 0.01523 0.01526 0.63034 D12 -3.09840 -0.00069 0.00000 -0.00269 -0.00268 -3.10107 D13 0.30789 -0.00011 0.00000 0.01056 0.01057 0.31845 D14 2.87704 -0.00002 0.00000 -0.00686 -0.00687 2.87018 D15 3.09848 0.00069 0.00000 0.00243 0.00241 3.10089 D16 -0.61555 0.00077 0.00000 -0.01499 -0.01502 -0.63057 Item Value Threshold Converged? Maximum Force 0.002365 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.077475 0.001800 NO RMS Displacement 0.024697 0.001200 NO Predicted change in Energy=-5.546347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393139 -0.000099 -0.304833 2 1 0 -1.753788 -0.000129 -1.318450 3 6 0 -0.971692 1.206796 0.241811 4 1 0 -0.850986 1.280068 1.305361 5 6 0 -0.971495 -1.206764 0.241849 6 1 0 -1.282115 -2.126187 -0.223572 7 1 0 -1.282382 2.126093 -0.223812 8 1 0 -0.850563 -1.279884 1.305374 9 6 0 1.393071 -0.000048 0.304813 10 1 0 1.753673 -0.000063 1.318444 11 6 0 0.971492 -1.206729 -0.241903 12 1 0 0.850601 -1.279824 -1.305435 13 6 0 0.971602 1.206829 -0.241870 14 1 0 1.282239 2.126151 0.223740 15 1 0 1.282127 -2.126151 0.223509 16 1 0 0.850932 1.280063 -1.305427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.390336 2.121969 0.000000 4 H 2.127318 3.055869 1.072883 0.000000 5 C 1.390211 2.121906 2.413560 2.707381 0.000000 6 H 2.130535 2.437490 3.379603 3.758468 1.076308 7 H 2.130616 2.437473 1.076309 1.800065 3.379561 8 H 2.127207 3.055821 2.707290 2.559952 1.072874 9 C 2.852129 3.540862 2.655663 2.770485 2.655429 10 H 3.540828 4.388108 3.169110 2.902267 3.168868 11 C 2.655447 3.168909 3.136087 3.449581 2.002302 12 H 2.770067 2.901832 3.449347 4.032952 2.391538 13 C 2.655681 3.169151 2.002582 2.391885 3.136087 14 H 3.458031 4.014583 2.434285 2.537008 4.023428 15 H 3.457787 4.014273 4.023501 4.162079 2.434012 16 H 2.770534 2.902348 2.391917 3.116527 3.449581 6 7 8 9 10 6 H 0.000000 7 H 4.252280 0.000000 8 H 1.800040 3.758399 0.000000 9 C 3.457785 3.458030 2.770018 0.000000 10 H 4.014253 4.014564 2.901751 1.075864 0.000000 11 C 2.434026 4.023429 2.391507 1.390218 2.121917 12 H 2.536776 4.161706 3.116133 2.127204 3.055826 13 C 4.023502 2.434299 3.449347 1.390342 2.121981 14 H 4.985818 2.603379 4.161713 2.130629 2.437502 15 H 2.602924 4.985818 2.536723 2.130547 2.437517 16 H 4.162071 2.537062 4.032951 2.127316 3.055874 11 12 13 14 15 11 C 0.000000 12 H 1.072873 0.000000 13 C 2.413558 2.707260 0.000000 14 H 3.379567 3.758371 1.076309 0.000000 15 H 1.076308 1.800042 3.379609 4.252302 0.000000 16 H 2.707351 2.559887 1.072883 1.800067 3.758439 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 -1.397859 -0.000077 -0.282245 2 1 0 -1.774849 -0.000099 -1.289898 3 6 0 -0.967608 1.206811 0.257514 4 1 0 -0.829721 1.280079 1.318974 5 6 0 -0.967450 -1.206750 0.257547 6 1 0 -1.285570 -2.126166 -0.202792 7 1 0 -1.285771 2.126114 -0.203024 8 1 0 -0.829340 -1.279872 1.318978 9 6 0 1.397845 -0.000072 0.282271 10 1 0 1.774789 -0.000094 1.289940 11 6 0 0.967461 -1.206745 -0.257557 12 1 0 0.829388 -1.279838 -1.318995 13 6 0 0.967611 1.206813 -0.257524 14 1 0 1.285751 2.126129 0.203003 15 1 0 1.285565 -2.126173 0.202771 16 1 0 0.829761 1.280049 -1.318991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800599 4.1005999 2.4973746 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 232.3802391859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.619105124 A.U. after 11 cycles Convg = 0.6535D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003095551 0.000102965 0.000867768 2 1 -0.000082576 -0.000002002 0.000096884 3 6 -0.001486846 -0.000626626 -0.003330414 4 1 0.000784043 -0.000020226 0.001031825 5 6 -0.001478114 0.000528521 -0.003270267 6 1 -0.000620524 0.000206910 0.000244339 7 1 -0.000619205 -0.000207359 0.000246596 8 1 0.000766188 0.000017688 0.001042387 9 6 0.003095165 0.000103199 -0.000877450 10 1 0.000082886 -0.000001957 -0.000096441 11 6 0.001479178 0.000535021 0.003274577 12 1 -0.000767699 0.000017118 -0.001042417 13 6 0.001487976 -0.000633216 0.003334612 14 1 0.000619723 -0.000207935 -0.000246236 15 1 0.000620957 0.000207544 -0.000244010 16 1 -0.000785602 -0.000019646 -0.001031753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334612 RMS 0.001316463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001794164 RMS 0.000823932 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04100 0.00258 0.01610 0.01728 0.01744 Eigenvalues --- 0.02012 0.02067 0.02112 0.02205 0.02467 Eigenvalues --- 0.02518 0.02565 0.02782 0.02849 0.03139 Eigenvalues --- 0.03957 0.09832 0.12999 0.13492 0.14130 Eigenvalues --- 0.14720 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18969 0.32312 0.32427 Eigenvalues --- 0.32735 0.32918 0.33558 0.34655 0.35646 Eigenvalues --- 0.36476 0.36485 0.36709 0.43871 0.44640 Eigenvalues --- 0.45290 0.458691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R11 R21 R22 R12 1 0.37744 -0.37718 0.22077 0.22076 -0.21944 R23 D4 D15 D7 D12 1 -0.21943 0.15957 0.15951 0.15875 0.15869 RFO step: Lambda0=7.514537603D-09 Lambda=-5.00122670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01486803 RMS(Int)= 0.00009985 Iteration 2 RMS(Cart)= 0.00008073 RMS(Int)= 0.00003804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R2 2.62735 -0.00136 0.00000 -0.00107 -0.00104 2.62631 R3 2.62712 -0.00126 0.00000 -0.00096 -0.00093 2.62619 R4 5.01807 0.00160 0.00000 0.03161 0.03157 5.04963 R5 5.23467 -0.00033 0.00000 -0.00392 -0.00392 5.23075 R6 5.01851 0.00158 0.00000 0.03151 0.03147 5.04998 R7 5.23555 -0.00034 0.00000 -0.00415 -0.00416 5.23139 R8 2.02746 0.00179 0.00000 0.00367 0.00369 2.03114 R9 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03291 R10 5.01848 0.00158 0.00000 0.03150 0.03146 5.04994 R11 3.78433 0.00042 0.00000 0.00656 0.00674 3.79107 R12 4.60013 0.00097 0.00000 0.02489 0.02486 4.62499 R13 4.52007 -0.00104 0.00000 -0.03327 -0.03330 4.48677 R14 5.23546 -0.00034 0.00000 -0.00418 -0.00419 5.23127 R15 4.52001 -0.00104 0.00000 -0.03328 -0.03331 4.48669 R16 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R17 2.02744 0.00178 0.00000 0.00367 0.00369 2.03112 R18 5.01803 0.00160 0.00000 0.03160 0.03156 5.04959 R19 3.78380 0.00041 0.00000 0.00694 0.00712 3.79092 R20 4.51935 -0.00102 0.00000 -0.03257 -0.03261 4.48675 R21 4.59962 0.00096 0.00000 0.02501 0.02499 4.62460 R22 4.59964 0.00096 0.00000 0.02501 0.02498 4.62463 R23 4.60016 0.00097 0.00000 0.02489 0.02486 4.62502 R24 5.23458 -0.00033 0.00000 -0.00394 -0.00395 5.23063 R25 4.51929 -0.00102 0.00000 -0.03259 -0.03262 4.48667 R26 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R27 2.62713 -0.00127 0.00000 -0.00097 -0.00094 2.62619 R28 2.62737 -0.00137 0.00000 -0.00108 -0.00105 2.62631 R29 2.02744 0.00178 0.00000 0.00367 0.00369 2.03113 R30 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R31 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03291 R32 2.02746 0.00179 0.00000 0.00367 0.00369 2.03114 A1 2.06243 0.00034 0.00000 0.00052 0.00053 2.06295 A2 2.06250 0.00033 0.00000 0.00053 0.00053 2.06303 A3 2.10239 -0.00085 0.00000 -0.00165 -0.00165 2.10073 A4 2.07504 -0.00020 0.00000 -0.00160 -0.00162 2.07342 A5 2.07583 0.00001 0.00000 0.00080 0.00078 2.07661 A6 1.98558 0.00000 0.00000 -0.00040 -0.00040 1.98518 A7 2.07588 0.00001 0.00000 0.00080 0.00079 2.07667 A8 2.07505 -0.00020 0.00000 -0.00157 -0.00158 2.07347 A9 1.98555 0.00000 0.00000 -0.00039 -0.00039 1.98517 A10 2.06251 0.00033 0.00000 0.00052 0.00052 2.06303 A11 2.06244 0.00034 0.00000 0.00051 0.00051 2.06295 A12 2.10237 -0.00084 0.00000 -0.00163 -0.00164 2.10073 A13 2.07503 -0.00020 0.00000 -0.00156 -0.00157 2.07346 A14 2.07589 0.00001 0.00000 0.00079 0.00078 2.07667 A15 1.98556 0.00000 0.00000 -0.00039 -0.00039 1.98517 A16 2.07584 0.00001 0.00000 0.00078 0.00077 2.07661 A17 2.07502 -0.00020 0.00000 -0.00159 -0.00160 2.07342 A18 1.98558 0.00000 0.00000 -0.00040 -0.00040 1.98518 D1 2.87016 -0.00020 0.00000 -0.00282 -0.00285 2.86731 D2 0.31844 0.00014 0.00000 -0.00050 -0.00048 0.31796 D3 -0.63060 -0.00066 0.00000 -0.00455 -0.00458 -0.63518 D4 3.10087 -0.00032 0.00000 -0.00223 -0.00222 3.09865 D5 -0.31863 -0.00015 0.00000 0.00066 0.00064 -0.31799 D6 -2.87041 0.00019 0.00000 0.00289 0.00291 -2.86749 D7 -3.10105 0.00031 0.00000 0.00239 0.00238 -3.09867 D8 0.63037 0.00065 0.00000 0.00462 0.00465 0.63501 D9 -2.87043 0.00019 0.00000 0.00291 0.00293 -2.86750 D10 -0.31865 -0.00015 0.00000 0.00067 0.00065 -0.31800 D11 0.63034 0.00065 0.00000 0.00464 0.00467 0.63501 D12 -3.10107 0.00031 0.00000 0.00240 0.00239 -3.09868 D13 0.31845 0.00014 0.00000 -0.00051 -0.00049 0.31796 D14 2.87018 -0.00020 0.00000 -0.00284 -0.00286 2.86731 D15 3.10089 -0.00032 0.00000 -0.00224 -0.00223 3.09866 D16 -0.63057 -0.00066 0.00000 -0.00457 -0.00461 -0.63518 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.054715 0.001800 NO RMS Displacement 0.014858 0.001200 NO Predicted change in Energy=-2.526926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407137 -0.000095 -0.310206 2 1 0 -1.782741 -0.000177 -1.318329 3 6 0 -0.976386 1.205773 0.230015 4 1 0 -0.842744 1.278098 1.294053 5 6 0 -0.976249 -1.205740 0.230234 6 1 0 -1.291541 -2.125581 -0.229955 7 1 0 -1.291813 2.125444 -0.230410 8 1 0 -0.842438 -1.277832 1.294257 9 6 0 1.407064 -0.000043 0.310169 10 1 0 1.782625 -0.000109 1.318308 11 6 0 0.976244 -1.205705 -0.230289 12 1 0 0.842479 -1.277799 -1.294318 13 6 0 0.976293 1.205808 -0.230075 14 1 0 1.291672 2.125492 0.230356 15 1 0 1.291555 -2.125534 0.229911 16 1 0 0.842695 1.278121 -1.294121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 C 1.389785 2.121767 0.000000 4 H 2.127431 3.056489 1.074834 0.000000 5 C 1.389720 2.121759 2.411513 2.705363 0.000000 6 H 2.130139 2.437863 3.377694 3.756202 1.075774 7 H 2.130160 2.437795 1.075770 1.801013 3.377656 8 H 2.127392 3.056498 2.705337 2.555931 1.074824 9 C 2.881770 3.581462 2.672312 2.768268 2.672130 10 H 3.581430 4.434376 3.201668 2.920097 3.201381 11 C 2.672151 3.201426 3.136857 3.435348 2.006068 12 H 2.767992 2.919705 3.435112 4.009022 2.374284 13 C 2.672333 3.201714 2.006150 2.374255 3.136857 14 H 3.477628 4.045852 2.447442 2.530861 4.029960 15 H 3.477378 4.045428 4.030032 4.156001 2.447235 16 H 2.768333 2.920197 2.374296 3.088583 3.435372 6 7 8 9 10 6 H 0.000000 7 H 4.251025 0.000000 8 H 1.800998 3.756173 0.000000 9 C 3.477372 3.477623 2.767930 0.000000 10 H 4.045398 4.045822 2.919608 1.075821 0.000000 11 C 2.447247 4.029967 2.374246 1.389720 2.121760 12 H 2.530937 4.155619 3.088635 2.127392 3.056498 13 C 4.030040 2.447455 3.435090 1.389786 2.121768 14 H 4.995648 2.624252 4.155590 2.130161 2.437797 15 H 2.623712 4.995648 2.530880 2.130140 2.437865 16 H 4.156031 2.530921 4.009023 2.127431 3.056489 11 12 13 14 15 11 C 0.000000 12 H 1.074825 0.000000 13 C 2.411513 2.705333 0.000000 14 H 3.377657 3.756168 1.075769 0.000000 15 H 1.075774 1.800999 3.377694 4.251026 0.000000 16 H 2.705359 2.555921 1.074835 1.801013 3.756197 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 1.415131 -0.000067 0.271244 2 1 0 1.818404 -0.000141 1.268622 3 6 0 0.969615 1.205791 -0.256889 4 1 0 0.806668 1.278112 -1.316835 5 6 0 0.969523 -1.205722 -0.257102 6 1 0 1.297410 -2.125556 0.194215 7 1 0 1.297604 2.125469 0.194659 8 1 0 0.806410 -1.277819 -1.317028 9 6 0 -1.415114 -0.000075 -0.271258 10 1 0 -1.818344 -0.000151 -1.268653 11 6 0 -0.969522 -1.205728 0.257109 12 1 0 -0.806453 -1.277818 1.317044 13 6 0 -0.969628 1.205786 0.256896 14 1 0 -1.297609 2.125462 -0.194661 15 1 0 -1.297390 -2.125563 -0.194216 16 1 0 -0.806728 1.278103 1.316851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991321 4.0565527 2.4790476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 232.0571281610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.619249003 A.U. after 12 cycles Convg = 0.5181D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000728410 0.000047429 -0.000416615 2 1 0.000041949 -0.000004906 -0.000058212 3 6 -0.000549028 0.000101302 0.002014574 4 1 -0.000773715 0.000035545 -0.000287584 5 6 -0.000554436 -0.000149978 0.002009838 6 1 -0.000098739 -0.000178229 -0.000104323 7 1 -0.000091028 0.000182973 -0.000105410 8 1 -0.000772513 -0.000034143 -0.000281642 9 6 -0.000725998 0.000047353 0.000412940 10 1 -0.000041688 -0.000004910 0.000058688 11 6 0.000555109 -0.000147971 -0.002009434 12 1 0.000770277 -0.000033899 0.000282716 13 6 0.000549727 0.000099277 -0.002014232 14 1 0.000091330 0.000183220 0.000105540 15 1 0.000099019 -0.000178444 0.000104458 16 1 0.000771325 0.000035381 0.000288698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014574 RMS 0.000674196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000926658 RMS 0.000377613 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04095 0.00795 0.01610 0.01725 0.01742 Eigenvalues --- 0.02020 0.02069 0.02112 0.02208 0.02469 Eigenvalues --- 0.02541 0.02569 0.02786 0.02852 0.03154 Eigenvalues --- 0.05365 0.09606 0.13049 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15217 0.15316 0.15449 Eigenvalues --- 0.15609 0.15849 0.18944 0.32250 0.32482 Eigenvalues --- 0.32947 0.33176 0.33565 0.34654 0.35683 Eigenvalues --- 0.36485 0.36487 0.37594 0.43832 0.45287 Eigenvalues --- 0.45351 0.458461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R11 R21 R22 R12 1 0.37809 -0.37776 0.22045 0.22045 -0.21902 R23 D4 D15 D7 D12 1 -0.21902 0.15981 0.15974 0.15890 0.15884 RFO step: Lambda0=1.487564585D-11 Lambda=-1.58895049D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00752938 RMS(Int)= 0.00002456 Iteration 2 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R2 2.62631 0.00041 0.00000 -0.00080 -0.00080 2.62552 R3 2.62619 0.00045 0.00000 -0.00079 -0.00079 2.62540 R4 5.04963 -0.00045 0.00000 0.01040 0.01039 5.06002 R5 5.23075 0.00029 0.00000 0.01752 0.01754 5.24829 R6 5.04998 -0.00046 0.00000 0.01033 0.01032 5.06030 R7 5.23139 0.00028 0.00000 0.01745 0.01746 5.24886 R8 2.03114 -0.00093 0.00000 -0.00149 -0.00148 2.02966 R9 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R10 5.04994 -0.00046 0.00000 0.01040 0.01038 5.06032 R11 3.79107 0.00021 0.00000 0.03064 0.03065 3.82172 R12 4.62499 -0.00008 0.00000 0.02322 0.02322 4.64821 R13 4.48677 0.00086 0.00000 0.03618 0.03617 4.52294 R14 5.23127 0.00028 0.00000 0.01763 0.01765 5.24892 R15 4.48669 0.00086 0.00000 0.03628 0.03627 4.52297 R16 2.03292 0.00027 0.00000 0.00033 0.00033 2.03324 R17 2.03112 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R18 5.04959 -0.00045 0.00000 0.01046 0.01045 5.06004 R19 3.79092 0.00021 0.00000 0.03051 0.03052 3.82144 R20 4.48675 0.00086 0.00000 0.03586 0.03585 4.52260 R21 4.62460 -0.00008 0.00000 0.02325 0.02325 4.64785 R22 4.62463 -0.00008 0.00000 0.02322 0.02322 4.64785 R23 4.62502 -0.00008 0.00000 0.02319 0.02319 4.64821 R24 5.23063 0.00029 0.00000 0.01770 0.01772 5.24834 R25 4.48667 0.00086 0.00000 0.03596 0.03595 4.52262 R26 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R27 2.62619 0.00044 0.00000 -0.00079 -0.00079 2.62540 R28 2.62631 0.00041 0.00000 -0.00079 -0.00079 2.62552 R29 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R30 2.03292 0.00027 0.00000 0.00033 0.00033 2.03324 R31 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R32 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 A1 2.06295 -0.00004 0.00000 -0.00026 -0.00027 2.06268 A2 2.06303 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A3 2.10073 0.00016 0.00000 0.00342 0.00340 2.10413 A4 2.07342 0.00007 0.00000 0.00144 0.00142 2.07484 A5 2.07661 -0.00006 0.00000 0.00030 0.00030 2.07691 A6 1.98518 0.00005 0.00000 0.00151 0.00151 1.98669 A7 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07695 A8 2.07347 0.00006 0.00000 0.00141 0.00140 2.07486 A9 1.98517 0.00005 0.00000 0.00151 0.00151 1.98668 A10 2.06303 -0.00005 0.00000 -0.00027 -0.00028 2.06275 A11 2.06295 -0.00004 0.00000 -0.00026 -0.00026 2.06269 A12 2.10073 0.00016 0.00000 0.00341 0.00338 2.10411 A13 2.07346 0.00006 0.00000 0.00140 0.00139 2.07485 A14 2.07667 -0.00006 0.00000 0.00030 0.00029 2.07696 A15 1.98517 0.00005 0.00000 0.00151 0.00151 1.98668 A16 2.07661 -0.00006 0.00000 0.00031 0.00030 2.07691 A17 2.07342 0.00007 0.00000 0.00143 0.00142 2.07483 A18 1.98518 0.00005 0.00000 0.00151 0.00151 1.98670 D1 2.86731 0.00008 0.00000 0.00312 0.00312 2.87043 D2 0.31796 -0.00004 0.00000 -0.00325 -0.00326 0.31470 D3 -0.63518 0.00032 0.00000 0.01190 0.01191 -0.62327 D4 3.09865 0.00020 0.00000 0.00553 0.00553 3.10418 D5 -0.31799 0.00004 0.00000 0.00320 0.00321 -0.31479 D6 -2.86749 -0.00009 0.00000 -0.00311 -0.00311 -2.87061 D7 -3.09867 -0.00020 0.00000 -0.00558 -0.00558 -3.10425 D8 0.63501 -0.00033 0.00000 -0.01189 -0.01190 0.62311 D9 -2.86750 -0.00009 0.00000 -0.00312 -0.00312 -2.87062 D10 -0.31800 0.00004 0.00000 0.00320 0.00320 -0.31480 D11 0.63501 -0.00033 0.00000 -0.01189 -0.01190 0.62311 D12 -3.09868 -0.00020 0.00000 -0.00558 -0.00558 -3.10426 D13 0.31796 -0.00004 0.00000 -0.00325 -0.00325 0.31471 D14 2.86731 0.00008 0.00000 0.00313 0.00313 2.87045 D15 3.09866 0.00020 0.00000 0.00553 0.00553 3.10419 D16 -0.63518 0.00032 0.00000 0.01190 0.01191 -0.62326 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.017332 0.001800 NO RMS Displacement 0.007531 0.001200 NO Predicted change in Energy=-8.038941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406102 -0.000071 -0.308182 2 1 0 -1.776981 -0.000103 -1.318105 3 6 0 -0.983403 1.206569 0.235579 4 1 0 -0.851904 1.278521 1.299116 5 6 0 -0.983265 -1.206555 0.235654 6 1 0 -1.297989 -2.125836 -0.226443 7 1 0 -1.298217 2.125744 -0.226670 8 1 0 -0.851610 -1.278378 1.299174 9 6 0 1.406060 -0.000020 0.308140 10 1 0 1.776947 -0.000036 1.318059 11 6 0 0.983255 -1.206517 -0.235699 12 1 0 0.851588 -1.278326 -1.299217 13 6 0 0.983305 1.206601 -0.235628 14 1 0 1.298088 2.125797 0.226600 15 1 0 1.298015 -2.125793 0.226383 16 1 0 0.851789 1.278525 -1.299163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389364 2.121264 0.000000 4 H 2.127284 3.056222 1.074048 0.000000 5 C 1.389299 2.121245 2.413125 2.706254 0.000000 6 H 2.130081 2.437190 3.378957 3.757122 1.075947 7 H 2.130111 2.437145 1.075948 1.801389 3.378929 8 H 2.127233 3.056215 2.706209 2.556899 1.074042 9 C 2.878906 3.574412 2.677808 2.777606 2.677659 10 H 3.574417 4.424903 3.201124 2.923341 3.200947 11 C 2.677647 3.200929 3.148466 3.449475 2.022221 12 H 2.777274 2.922942 3.449275 4.023765 2.393255 13 C 2.677795 3.201105 2.022369 2.393450 3.148465 14 H 3.481084 4.044950 2.459728 2.547671 4.038468 15 H 3.480905 4.044701 4.038514 4.166804 2.459537 16 H 2.777575 2.923300 2.393437 3.107028 3.449451 6 7 8 9 10 6 H 0.000000 7 H 4.251580 0.000000 8 H 1.801374 3.757087 0.000000 9 C 3.480913 3.481092 2.777304 0.000000 10 H 4.044718 4.044968 2.922982 1.075869 0.000000 11 C 2.459534 4.038461 2.393267 1.389302 2.121251 12 H 2.547508 4.166499 3.106850 2.127228 3.056214 13 C 4.038505 2.459725 3.449297 1.389366 2.121270 14 H 5.002124 2.635574 4.166535 2.130118 2.437161 15 H 2.635202 5.002124 2.547524 2.130087 2.437206 16 H 4.166767 2.547656 4.023764 2.127279 3.056221 11 12 13 14 15 11 C 0.000000 12 H 1.074041 0.000000 13 C 2.413119 2.706185 0.000000 14 H 3.378928 3.757064 1.075948 0.000000 15 H 1.075946 1.801375 3.378957 4.251590 0.000000 16 H 2.706229 2.556851 1.074047 1.801390 3.757098 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 -1.412364 -0.000052 -0.277922 2 1 0 -1.804824 -0.000078 -1.279657 3 6 0 -0.978078 1.206581 0.256646 4 1 0 -0.823792 1.278529 1.317116 5 6 0 -0.977976 -1.206544 0.256717 6 1 0 -1.302556 -2.125819 -0.198523 7 1 0 -1.302722 2.125761 -0.198742 8 1 0 -0.823536 -1.278369 1.317167 9 6 0 1.412373 -0.000045 0.277927 10 1 0 1.804841 -0.000069 1.279657 11 6 0 0.977980 -1.206536 -0.256716 12 1 0 0.823526 -1.278342 -1.317165 13 6 0 0.978069 1.206583 -0.256646 14 1 0 1.302710 2.125773 0.198724 15 1 0 1.302566 -2.125817 0.198506 16 1 0 0.823768 1.278509 -1.317114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886890 4.0301528 2.4696994 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7021516250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.619321003 A.U. after 12 cycles Convg = 0.5770D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125026 0.000052748 0.000070875 2 1 0.000041377 -0.000002989 -0.000001419 3 6 0.000082371 -0.000275202 -0.000160195 4 1 0.000037917 0.000009115 0.000127373 5 6 0.000087742 0.000225136 -0.000137100 6 1 0.000071041 -0.000028379 -0.000040372 7 1 0.000075209 0.000028945 -0.000038973 8 1 0.000028615 -0.000009405 0.000133405 9 6 0.000121193 0.000052743 -0.000073314 10 1 -0.000040976 -0.000002990 0.000001948 11 6 -0.000086735 0.000227027 0.000138783 12 1 -0.000027946 -0.000010386 -0.000134261 13 6 -0.000081314 -0.000277108 0.000161836 14 1 -0.000075190 0.000028944 0.000039160 15 1 -0.000071031 -0.000028379 0.000040548 16 1 -0.000037249 0.000010179 -0.000128293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277108 RMS 0.000104812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195149 RMS 0.000074130 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04103 0.00901 0.01611 0.01725 0.01743 Eigenvalues --- 0.02042 0.02068 0.02111 0.02205 0.02461 Eigenvalues --- 0.02548 0.02560 0.02772 0.02838 0.03169 Eigenvalues --- 0.05367 0.09750 0.13068 0.13500 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15320 0.15479 Eigenvalues --- 0.15621 0.15875 0.19019 0.32294 0.32499 Eigenvalues --- 0.32920 0.33140 0.33630 0.34670 0.35682 Eigenvalues --- 0.36485 0.36487 0.37595 0.43859 0.45350 Eigenvalues --- 0.45415 0.458921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R21 R22 R12 1 0.37786 -0.37708 -0.21982 -0.21982 0.21971 R23 D4 D15 D7 D12 1 0.21971 -0.15984 -0.15978 -0.15926 -0.15920 RFO step: Lambda0=1.890821569D-09 Lambda=-3.24784141D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116462 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R2 2.62552 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R3 2.62540 -0.00015 0.00000 -0.00019 -0.00019 2.62521 R4 5.06002 0.00002 0.00000 -0.00128 -0.00128 5.05874 R5 5.24829 -0.00005 0.00000 -0.00060 -0.00060 5.24768 R6 5.06030 0.00001 0.00000 -0.00143 -0.00143 5.05887 R7 5.24886 -0.00006 0.00000 -0.00084 -0.00084 5.24801 R8 2.02966 0.00014 0.00000 0.00040 0.00040 2.03005 R9 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R10 5.06032 0.00001 0.00000 -0.00145 -0.00145 5.05887 R11 3.82172 0.00000 0.00000 -0.00307 -0.00307 3.81865 R12 4.64821 -0.00006 0.00000 -0.00488 -0.00488 4.64333 R13 4.52294 0.00001 0.00000 -0.00177 -0.00177 4.52117 R14 5.24892 -0.00006 0.00000 -0.00088 -0.00088 5.24804 R15 4.52297 0.00001 0.00000 -0.00178 -0.00178 4.52118 R16 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R17 2.02964 0.00014 0.00000 0.00040 0.00040 2.03005 R18 5.06004 0.00002 0.00000 -0.00130 -0.00130 5.05875 R19 3.82144 0.00000 0.00000 -0.00290 -0.00290 3.81854 R20 4.52260 0.00002 0.00000 -0.00162 -0.00162 4.52098 R21 4.64785 -0.00006 0.00000 -0.00467 -0.00467 4.64318 R22 4.64785 -0.00006 0.00000 -0.00467 -0.00467 4.64318 R23 4.64821 -0.00006 0.00000 -0.00488 -0.00488 4.64332 R24 5.24834 -0.00005 0.00000 -0.00064 -0.00064 5.24770 R25 4.52262 0.00002 0.00000 -0.00163 -0.00163 4.52099 R26 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R27 2.62540 -0.00015 0.00000 -0.00019 -0.00019 2.62521 R28 2.62552 -0.00020 0.00000 -0.00025 -0.00025 2.62527 R29 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R30 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R31 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R32 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 A1 2.06268 0.00007 0.00000 0.00017 0.00017 2.06285 A2 2.06274 0.00006 0.00000 0.00014 0.00014 2.06289 A3 2.10413 -0.00016 0.00000 -0.00114 -0.00115 2.10298 A4 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A5 2.07691 0.00001 0.00000 0.00012 0.00012 2.07703 A6 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A7 2.07695 0.00000 0.00000 0.00011 0.00011 2.07706 A8 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A9 1.98668 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A10 2.06275 0.00006 0.00000 0.00014 0.00014 2.06289 A11 2.06269 0.00007 0.00000 0.00017 0.00016 2.06285 A12 2.10411 -0.00016 0.00000 -0.00113 -0.00114 2.10298 A13 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07485 A14 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A15 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98665 A16 2.07691 0.00001 0.00000 0.00012 0.00012 2.07703 A17 2.07483 0.00002 0.00000 0.00000 0.00000 2.07484 A18 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 D1 2.87043 0.00003 0.00000 0.00081 0.00081 2.87124 D2 0.31470 0.00001 0.00000 0.00068 0.00068 0.31538 D3 -0.62327 -0.00007 0.00000 -0.00179 -0.00179 -0.62506 D4 3.10418 -0.00009 0.00000 -0.00192 -0.00192 3.10226 D5 -0.31479 -0.00002 0.00000 -0.00063 -0.00063 -0.31542 D6 -2.87061 -0.00003 0.00000 -0.00076 -0.00076 -2.87136 D7 -3.10425 0.00008 0.00000 0.00196 0.00196 -3.10230 D8 0.62311 0.00006 0.00000 0.00183 0.00183 0.62495 D9 -2.87062 -0.00003 0.00000 -0.00075 -0.00075 -2.87137 D10 -0.31480 -0.00002 0.00000 -0.00063 -0.00063 -0.31542 D11 0.62311 0.00006 0.00000 0.00184 0.00184 0.62494 D12 -3.10426 0.00008 0.00000 0.00196 0.00196 -3.10230 D13 0.31471 0.00001 0.00000 0.00067 0.00067 0.31538 D14 2.87045 0.00003 0.00000 0.00080 0.00080 2.87125 D15 3.10419 -0.00009 0.00000 -0.00193 -0.00193 3.10226 D16 -0.62326 -0.00007 0.00000 -0.00179 -0.00179 -0.62506 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003987 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-1.622595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406370 -0.000046 -0.308101 2 1 0 -1.776298 -0.000065 -1.318357 3 6 0 -0.982553 1.206066 0.235632 4 1 0 -0.851234 1.277964 1.299407 5 6 0 -0.982472 -1.206070 0.235672 6 1 0 -1.295964 -2.125740 -0.226657 7 1 0 -1.296107 2.125672 -0.226783 8 1 0 -0.851041 -1.277891 1.299436 9 6 0 1.406321 0.000006 0.308054 10 1 0 1.776250 0.000003 1.318309 11 6 0 0.982462 -1.206034 -0.235719 12 1 0 0.851029 -1.277854 -1.299482 13 6 0 0.982457 1.206100 -0.235684 14 1 0 1.295978 2.125721 0.226723 15 1 0 1.295989 -2.125694 0.226606 16 1 0 0.851129 1.277984 -1.299458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389235 2.121241 0.000000 4 H 2.127338 3.056434 1.074258 0.000000 5 C 1.389199 2.121230 2.412136 2.705398 0.000000 6 H 2.130117 2.437422 3.378294 3.756575 1.076020 7 H 2.130129 2.437391 1.076020 1.801604 3.378274 8 H 2.127312 3.056433 2.705368 2.555855 1.074256 9 C 2.879388 3.574112 2.677041 2.777141 2.676973 10 H 3.574113 4.424094 3.199653 2.921851 3.199572 11 C 2.676969 3.199566 3.146694 3.448086 2.020687 12 H 2.776955 2.921634 3.447964 4.022950 2.392400 13 C 2.677037 3.199647 2.020743 2.392507 3.146694 14 H 3.479599 4.042909 2.457143 2.545557 4.036365 15 H 3.479516 4.042791 4.036392 4.164895 2.457066 16 H 2.777130 2.921838 2.392502 3.106789 3.448078 6 7 8 9 10 6 H 0.000000 7 H 4.251412 0.000000 8 H 1.801601 3.756550 0.000000 9 C 3.479519 3.479601 2.776966 0.000000 10 H 4.042797 4.042915 2.921648 1.075855 0.000000 11 C 2.457065 4.036362 2.392404 1.389200 2.121232 12 H 2.545475 4.164717 3.106673 2.127310 3.056433 13 C 4.036390 2.457142 3.447973 1.389236 2.121243 14 H 4.999864 2.631459 4.164730 2.130131 2.437396 15 H 2.631286 4.999864 2.545480 2.130119 2.437427 16 H 4.164883 2.545551 4.022950 2.127337 3.056434 11 12 13 14 15 11 C 0.000000 12 H 1.074256 0.000000 13 C 2.412134 2.705359 0.000000 14 H 3.378274 3.756542 1.076020 0.000000 15 H 1.076020 1.801602 3.378293 4.251415 0.000000 16 H 2.705389 2.555838 1.074258 1.801605 3.756567 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 -1.412657 -0.000024 -0.277692 2 1 0 -1.804275 -0.000034 -1.279740 3 6 0 -0.977196 1.206080 0.256781 4 1 0 -0.822976 1.277974 1.317478 5 6 0 -0.977160 -1.206056 0.256818 6 1 0 -1.300563 -2.125720 -0.198648 7 1 0 -1.300627 2.125692 -0.198768 8 1 0 -0.822832 -1.277881 1.317501 9 6 0 1.412661 -0.000027 0.277694 10 1 0 1.804280 -0.000038 1.279740 11 6 0 0.977156 -1.206057 -0.256818 12 1 0 0.822823 -1.277874 -1.317501 13 6 0 0.977198 1.206076 -0.256780 14 1 0 1.300632 2.125691 0.198762 15 1 0 1.300557 -2.125724 0.198642 16 1 0 0.822974 1.277964 -1.317477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911844 4.0329270 2.4715620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7569742398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.619322391 A.U. after 8 cycles Convg = 0.4058D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053702 0.000023779 -0.000002189 2 1 -0.000004136 -0.000001665 0.000007537 3 6 0.000018614 0.000066197 -0.000030255 4 1 -0.000002739 -0.000000136 -0.000018453 5 6 0.000016446 -0.000088829 -0.000016161 6 1 -0.000008331 0.000012508 0.000030434 7 1 -0.000006974 -0.000011401 0.000031155 8 1 -0.000008950 -0.000000423 -0.000016228 9 6 -0.000055002 0.000023785 0.000001642 10 1 0.000004323 -0.000001652 -0.000007385 11 6 -0.000016138 -0.000088368 0.000016486 12 1 0.000009195 -0.000000794 0.000016021 13 6 -0.000018361 0.000065632 0.000030575 14 1 0.000006986 -0.000011345 -0.000031070 15 1 0.000008351 0.000012466 -0.000030361 16 1 0.000003015 0.000000248 0.000018254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088829 RMS 0.000029281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062308 RMS 0.000022712 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04101 0.00529 0.01611 0.01724 0.01743 Eigenvalues --- 0.02068 0.02095 0.02114 0.02205 0.02463 Eigenvalues --- 0.02557 0.02583 0.02773 0.02838 0.03430 Eigenvalues --- 0.05364 0.09742 0.13090 0.13496 0.14136 Eigenvalues --- 0.14685 0.14836 0.15267 0.15320 0.15473 Eigenvalues --- 0.15619 0.15874 0.19250 0.32303 0.32502 Eigenvalues --- 0.32923 0.33135 0.33776 0.34671 0.35681 Eigenvalues --- 0.36485 0.36487 0.37594 0.43868 0.45345 Eigenvalues --- 0.45657 0.458811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R21 R22 R12 1 0.37765 -0.37737 -0.22056 -0.22056 0.21891 R23 D4 D15 D7 D12 1 0.21891 -0.16036 -0.16030 -0.15870 -0.15864 RFO step: Lambda0=7.611222763D-11 Lambda=-2.70120003D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026233 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R2 2.62527 0.00004 0.00000 0.00014 0.00014 2.62542 R3 2.62521 0.00006 0.00000 0.00019 0.00019 2.62539 R4 5.05874 -0.00001 0.00000 -0.00104 -0.00104 5.05770 R5 5.24768 0.00001 0.00000 -0.00060 -0.00060 5.24708 R6 5.05887 -0.00002 0.00000 -0.00109 -0.00109 5.05777 R7 5.24801 0.00001 0.00000 -0.00080 -0.00080 5.24722 R8 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R9 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R10 5.05887 -0.00002 0.00000 -0.00110 -0.00110 5.05777 R11 3.81865 -0.00002 0.00000 -0.00148 -0.00148 3.81717 R12 4.64333 0.00000 0.00000 -0.00059 -0.00059 4.64274 R13 4.52117 -0.00001 0.00000 -0.00110 -0.00110 4.52007 R14 5.24804 0.00001 0.00000 -0.00082 -0.00082 5.24722 R15 4.52118 -0.00001 0.00000 -0.00111 -0.00111 4.52007 R16 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R17 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R18 5.05875 -0.00001 0.00000 -0.00105 -0.00105 5.05770 R19 3.81854 -0.00002 0.00000 -0.00144 -0.00144 3.81711 R20 4.52098 -0.00001 0.00000 -0.00095 -0.00095 4.52003 R21 4.64318 0.00000 0.00000 -0.00052 -0.00052 4.64266 R22 4.64318 0.00000 0.00000 -0.00052 -0.00052 4.64266 R23 4.64332 0.00000 0.00000 -0.00059 -0.00059 4.64274 R24 5.24770 0.00001 0.00000 -0.00063 -0.00063 5.24708 R25 4.52099 -0.00001 0.00000 -0.00096 -0.00096 4.52003 R26 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R27 2.62521 0.00006 0.00000 0.00019 0.00019 2.62539 R28 2.62527 0.00004 0.00000 0.00014 0.00014 2.62542 R29 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R30 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R31 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R32 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 A1 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A2 2.06289 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A3 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A4 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A5 2.07703 0.00002 0.00000 0.00002 0.00002 2.07704 A6 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A7 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A8 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A9 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A10 2.06289 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A11 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A12 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A13 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A14 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A15 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A16 2.07703 0.00002 0.00000 0.00001 0.00001 2.07704 A17 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A18 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 2.87124 -0.00001 0.00000 -0.00045 -0.00045 2.87079 D2 0.31538 0.00000 0.00000 0.00032 0.00032 0.31570 D3 -0.62506 0.00001 0.00000 -0.00030 -0.00030 -0.62536 D4 3.10226 0.00003 0.00000 0.00047 0.00047 3.10273 D5 -0.31542 0.00000 0.00000 -0.00031 -0.00031 -0.31573 D6 -2.87136 0.00001 0.00000 0.00053 0.00053 -2.87083 D7 -3.10230 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D8 0.62495 -0.00002 0.00000 0.00038 0.00038 0.62533 D9 -2.87137 0.00001 0.00000 0.00054 0.00054 -2.87083 D10 -0.31542 0.00000 0.00000 -0.00031 -0.00031 -0.31573 D11 0.62494 -0.00002 0.00000 0.00038 0.00038 0.62533 D12 -3.10230 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D13 0.31538 0.00000 0.00000 0.00032 0.00032 0.31570 D14 2.87125 -0.00001 0.00000 -0.00045 -0.00045 2.87079 D15 3.10226 0.00003 0.00000 0.00047 0.00047 3.10273 D16 -0.62506 0.00001 0.00000 -0.00030 -0.00030 -0.62536 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.350071D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.677 -DE/DX = 0.0 ! ! R5 R(1,12) 2.777 -DE/DX = 0.0 ! ! R6 R(1,13) 2.677 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7771 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,7) 1.076 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,13) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,9) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,13) 2.3925 -DE/DX = 0.0 ! ! R16 R(5,6) 1.076 -DE/DX = 0.0 ! ! R17 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R18 R(5,9) 2.677 -DE/DX = 0.0 ! ! R19 R(5,11) 2.0207 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3924 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,13) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.777 -DE/DX = 0.0 ! ! R25 R(8,11) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R28 R(9,13) 1.3892 -DE/DX = 0.0 ! ! R29 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R30 R(11,15) 1.076 -DE/DX = 0.0 ! ! R31 R(13,14) 1.076 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1927 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1947 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.492 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 118.8795 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.005 -DE/DX = 0.0 ! ! A6 A(4,3,7) 113.8269 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.0068 -DE/DX = 0.0 ! ! A8 A(1,5,8) 118.8802 -DE/DX = 0.0 ! ! A9 A(6,5,8) 113.8268 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1948 -DE/DX = 0.0 ! ! A11 A(10,9,13) 118.1928 -DE/DX = 0.0 ! ! A12 A(11,9,13) 120.4917 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 118.88 -DE/DX = 0.0 ! ! A14 A(9,11,15) 119.007 -DE/DX = 0.0 ! ! A15 A(12,11,15) 113.8269 -DE/DX = 0.0 ! ! A16 A(9,13,14) 119.0051 -DE/DX = 0.0 ! ! A17 A(9,13,16) 118.8793 -DE/DX = 0.0 ! ! A18 A(14,13,16) 113.827 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5101 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 18.0698 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -35.8133 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 177.7464 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -18.0722 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -164.517 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -177.7485 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 35.8067 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -164.5173 -DE/DX = 0.0 ! ! D10 D(10,9,11,15) -18.0725 -DE/DX = 0.0 ! ! D11 D(13,9,11,12) 35.8066 -DE/DX = 0.0 ! ! D12 D(13,9,11,15) -177.7486 -DE/DX = 0.0 ! ! D13 D(10,9,13,14) 18.0701 -DE/DX = 0.0 ! ! D14 D(10,9,13,16) 164.5104 -DE/DX = 0.0 ! ! D15 D(11,9,13,14) 177.7466 -DE/DX = 0.0 ! ! D16 D(11,9,13,16) -35.8131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406370 -0.000046 -0.308101 2 1 0 -1.776298 -0.000065 -1.318357 3 6 0 -0.982553 1.206066 0.235632 4 1 0 -0.851234 1.277964 1.299407 5 6 0 -0.982472 -1.206070 0.235672 6 1 0 -1.295964 -2.125740 -0.226657 7 1 0 -1.296107 2.125672 -0.226783 8 1 0 -0.851041 -1.277891 1.299436 9 6 0 1.406321 0.000006 0.308054 10 1 0 1.776250 0.000003 1.318309 11 6 0 0.982462 -1.206034 -0.235719 12 1 0 0.851029 -1.277854 -1.299482 13 6 0 0.982457 1.206100 -0.235684 14 1 0 1.295978 2.125721 0.226723 15 1 0 1.295989 -2.125694 0.226606 16 1 0 0.851129 1.277984 -1.299458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389235 2.121241 0.000000 4 H 2.127338 3.056434 1.074258 0.000000 5 C 1.389199 2.121230 2.412136 2.705398 0.000000 6 H 2.130117 2.437422 3.378294 3.756575 1.076020 7 H 2.130129 2.437391 1.076020 1.801604 3.378274 8 H 2.127312 3.056433 2.705368 2.555855 1.074256 9 C 2.879388 3.574112 2.677041 2.777141 2.676973 10 H 3.574113 4.424094 3.199653 2.921851 3.199572 11 C 2.676969 3.199566 3.146694 3.448086 2.020687 12 H 2.776955 2.921634 3.447964 4.022950 2.392400 13 C 2.677037 3.199647 2.020743 2.392507 3.146694 14 H 3.479599 4.042909 2.457143 2.545557 4.036365 15 H 3.479516 4.042791 4.036392 4.164895 2.457066 16 H 2.777130 2.921838 2.392502 3.106789 3.448078 6 7 8 9 10 6 H 0.000000 7 H 4.251412 0.000000 8 H 1.801601 3.756550 0.000000 9 C 3.479519 3.479601 2.776966 0.000000 10 H 4.042797 4.042915 2.921648 1.075855 0.000000 11 C 2.457065 4.036362 2.392404 1.389200 2.121232 12 H 2.545475 4.164717 3.106673 2.127310 3.056433 13 C 4.036390 2.457142 3.447973 1.389236 2.121243 14 H 4.999864 2.631459 4.164730 2.130131 2.437396 15 H 2.631286 4.999864 2.545480 2.130119 2.437427 16 H 4.164883 2.545551 4.022950 2.127337 3.056434 11 12 13 14 15 11 C 0.000000 12 H 1.074256 0.000000 13 C 2.412134 2.705359 0.000000 14 H 3.378274 3.756542 1.076020 0.000000 15 H 1.076020 1.801602 3.378293 4.251415 0.000000 16 H 2.705389 2.555838 1.074258 1.801605 3.756567 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 -1.412657 -0.000024 -0.277692 2 1 0 -1.804275 -0.000034 -1.279740 3 6 0 -0.977196 1.206080 0.256781 4 1 0 -0.822976 1.277974 1.317478 5 6 0 -0.977160 -1.206056 0.256818 6 1 0 -1.300563 -2.125720 -0.198648 7 1 0 -1.300627 2.125692 -0.198768 8 1 0 -0.822832 -1.277881 1.317501 9 6 0 1.412661 -0.000027 0.277694 10 1 0 1.804280 -0.000038 1.279740 11 6 0 0.977156 -1.206057 -0.256818 12 1 0 0.822823 -1.277874 -1.317501 13 6 0 0.977198 1.206076 -0.256780 14 1 0 1.300632 2.125691 0.198762 15 1 0 1.300557 -2.125724 0.198642 16 1 0 0.822974 1.277964 -1.317477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911844 4.0329270 2.4715620 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303674 0.407697 0.438440 -0.049728 0.438441 -0.044493 2 H 0.407697 0.468710 -0.042371 0.002274 -0.042372 -0.002378 3 C 0.438440 -0.042371 5.373062 0.397084 -0.112911 0.003388 4 H -0.049728 0.002274 0.397084 0.474367 0.000555 -0.000042 5 C 0.438441 -0.042372 -0.112911 0.000555 5.373125 0.387645 6 H -0.044493 -0.002378 0.003388 -0.000042 0.387645 0.471777 7 H -0.044494 -0.002378 0.387643 -0.024066 0.003388 -0.000062 8 H -0.049729 0.002274 0.000555 0.001855 0.397088 -0.024064 9 C -0.052594 0.000010 -0.055756 -0.006379 -0.055769 0.001082 10 H 0.000010 0.000004 0.000217 0.000397 0.000216 -0.000016 11 C -0.055770 0.000216 -0.018473 0.000461 0.093323 -0.010561 12 H -0.006382 0.000398 0.000461 -0.000005 -0.020989 -0.000563 13 C -0.055757 0.000217 0.093355 -0.020982 -0.018473 0.000187 14 H 0.001082 -0.000016 -0.010559 -0.000562 0.000187 0.000000 15 H 0.001082 -0.000016 0.000187 -0.000011 -0.010561 -0.000292 16 H -0.006379 0.000397 -0.020982 0.000958 0.000461 -0.000011 7 8 9 10 11 12 1 C -0.044494 -0.049729 -0.052594 0.000010 -0.055770 -0.006382 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 0.000398 3 C 0.387643 0.000555 -0.055756 0.000217 -0.018473 0.000461 4 H -0.024066 0.001855 -0.006379 0.000397 0.000461 -0.000005 5 C 0.003388 0.397088 -0.055769 0.000216 0.093323 -0.020989 6 H -0.000062 -0.024064 0.001082 -0.000016 -0.010561 -0.000563 7 H 0.471786 -0.000042 0.001082 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474363 -0.006382 0.000398 -0.020988 0.000958 9 C 0.001082 -0.006382 5.303674 0.407697 0.438441 -0.049729 10 H -0.000016 0.000398 0.407697 0.468710 -0.042372 0.002274 11 C 0.000187 -0.020988 0.438441 -0.042372 5.373125 0.397088 12 H -0.000011 0.000958 -0.049729 0.002274 0.397088 0.474363 13 C -0.010559 0.000461 0.438440 -0.042371 -0.112912 0.000555 14 H -0.000292 -0.000011 -0.044494 -0.002378 0.003388 -0.000042 15 H 0.000000 -0.000563 -0.044493 -0.002378 0.387645 -0.024064 16 H -0.000562 -0.000005 -0.049728 0.002274 0.000555 0.001855 13 14 15 16 1 C -0.055757 0.001082 0.001082 -0.006379 2 H 0.000217 -0.000016 -0.000016 0.000397 3 C 0.093355 -0.010559 0.000187 -0.020982 4 H -0.020982 -0.000562 -0.000011 0.000958 5 C -0.018473 0.000187 -0.010561 0.000461 6 H 0.000187 0.000000 -0.000292 -0.000011 7 H -0.010559 -0.000292 0.000000 -0.000562 8 H 0.000461 -0.000011 -0.000563 -0.000005 9 C 0.438440 -0.044494 -0.044493 -0.049728 10 H -0.042371 -0.002378 -0.002378 0.002274 11 C -0.112912 0.003388 0.387645 0.000555 12 H 0.000555 -0.000042 -0.024064 0.001855 13 C 5.373062 0.387643 0.003388 0.397084 14 H 0.387643 0.471785 -0.000062 -0.024066 15 H 0.003388 -0.000062 0.471776 -0.000042 16 H 0.397084 -0.024066 -0.000042 0.474368 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433338 4 H 0.223824 5 C -0.433353 6 H 0.218403 7 H 0.218396 8 H 0.223832 9 C -0.225101 10 H 0.207336 11 C -0.433353 12 H 0.223832 13 C -0.433338 14 H 0.218396 15 H 0.218403 16 H 0.223824 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 3 C 0.008882 5 C 0.008881 9 C -0.017765 11 C 0.008882 13 C 0.008883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3217 ZZ= 2.0907 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7220 YYYY= -308.1913 ZZZZ= -86.4995 XXXY= 0.0001 XXXZ= 13.2388 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6559 ZZZY= 0.0000 XXYY= -111.4998 XXZZ= -73.4722 YYZZ= -68.8178 XXYZ= 0.0000 YYXZ= 4.0288 ZZXY= 0.0000 N-N= 2.317569742398D+02 E-N=-1.001854729497D+03 KE= 2.312267038654D+02 1|1|UNPC-CH-LAPTOP-23|FTS|RHF|3-21G|C6H10|LO07|15-Dec-2009|0||# opt=(t s,modredundant,noeigen) freq hf/3-21g geom=connectivity||chair ts froz en 2||0,1|C,-1.4063697879,-0.000046182,-0.3081013066|H,-1.7762975921,- 0.0000645938,-1.3183574976|C,-0.9825533703,1.2060661319,0.2356320251|H ,-0.8512336879,1.2779641525,1.2994068536|C,-0.9824715565,-1.2060701677 ,0.2356724813|H,-1.2959640575,-2.1257400946,-0.2266571731|H,-1.2961073 136,2.1256718819,-0.2267832321|H,-0.8510405362,-1.2778905551,1.2994364 695|C,1.4063207943,0.0000055425,0.3080537977|H,1.7762504562,0.00000261 01,1.3183088699|C,0.9824621121,-1.2060337142,-0.2357189058|H,0.8510288 91,-1.277853904,-1.299482343|C,0.9824566587,1.2061001398,-0.2356836558 |H,1.2959780826,2.1257209677,0.2267232167|H,1.2959886518,-2.1256939895 ,0.2266064815|H,0.8511291753,1.2779836546,-1.2994582214||Version=IA32W -G09RevA.02|State=1-A|HF=-231.6193224|RMSD=4.058e-009|RMSF=2.928e-005| Dipole=-0.0000027,-0.0000344,-0.0000008|Quadrupole=-4.0862936,2.469570 6,1.616723,-0.0001167,1.3846036,0.000024|PG=C01 [X(C6H10)]||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 14:42:30 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=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; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ----------------- chair ts frozen 2 ----------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\lo07\My Documents\physical comp lab\chair_ts_frozen_2.chk Charge = 0 Multiplicity = 1 C,0,-1.4063697879,-0.000046182,-0.3081013066 H,0,-1.7762975921,-0.0000645938,-1.3183574976 C,0,-0.9825533703,1.2060661319,0.2356320251 H,0,-0.8512336879,1.2779641525,1.2994068536 C,0,-0.9824715565,-1.2060701677,0.2356724813 H,0,-1.2959640575,-2.1257400946,-0.2266571731 H,0,-1.2961073136,2.1256718819,-0.2267832321 H,0,-0.8510405362,-1.2778905551,1.2994364695 C,0,1.4063207943,0.0000055425,0.3080537977 H,0,1.7762504562,0.0000026101,1.3183088699 C,0,0.9824621121,-1.2060337142,-0.2357189058 H,0,0.851028891,-1.277853904,-1.299482343 C,0,0.9824566587,1.2061001398,-0.2356836558 H,0,1.2959780826,2.1257209677,0.2267232167 H,0,1.2959886518,-2.1256939895,0.2266064815 H,0,0.8511291753,1.2779836546,-1.2994582214 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.677 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.777 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.677 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7771 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.677 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.0207 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.4571 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.3925 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.7771 calculate D2E/DX2 analytically ! ! R15 R(4,13) 2.3925 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R17 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(5,9) 2.677 calculate D2E/DX2 analytically ! ! R19 R(5,11) 2.0207 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.3924 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.4571 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(7,13) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(8,9) 2.777 calculate D2E/DX2 analytically ! ! R25 R(8,11) 2.3924 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(9,13) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R30 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R31 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R32 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1927 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1947 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.492 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8795 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 119.005 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 113.8269 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.0068 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 118.8802 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 113.8268 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1948 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 118.1928 calculate D2E/DX2 analytically ! ! A12 A(11,9,13) 120.4917 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 118.88 calculate D2E/DX2 analytically ! ! A14 A(9,11,15) 119.007 calculate D2E/DX2 analytically ! ! A15 A(12,11,15) 113.8269 calculate D2E/DX2 analytically ! ! A16 A(9,13,14) 119.0051 calculate D2E/DX2 analytically ! ! A17 A(9,13,16) 118.8793 calculate D2E/DX2 analytically ! ! A18 A(14,13,16) 113.827 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.5101 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 18.0698 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -35.8133 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 177.7464 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -18.0722 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) -164.517 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -177.7485 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,8) 35.8067 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -164.5173 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,15) -18.0725 calculate D2E/DX2 analytically ! ! D11 D(13,9,11,12) 35.8066 calculate D2E/DX2 analytically ! ! D12 D(13,9,11,15) -177.7486 calculate D2E/DX2 analytically ! ! D13 D(10,9,13,14) 18.0701 calculate D2E/DX2 analytically ! ! D14 D(10,9,13,16) 164.5104 calculate D2E/DX2 analytically ! ! D15 D(11,9,13,14) 177.7466 calculate D2E/DX2 analytically ! ! D16 D(11,9,13,16) -35.8131 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406370 -0.000046 -0.308101 2 1 0 -1.776298 -0.000065 -1.318357 3 6 0 -0.982553 1.206066 0.235632 4 1 0 -0.851234 1.277964 1.299407 5 6 0 -0.982472 -1.206070 0.235672 6 1 0 -1.295964 -2.125740 -0.226657 7 1 0 -1.296107 2.125672 -0.226783 8 1 0 -0.851041 -1.277891 1.299436 9 6 0 1.406321 0.000006 0.308054 10 1 0 1.776250 0.000003 1.318309 11 6 0 0.982462 -1.206034 -0.235719 12 1 0 0.851029 -1.277854 -1.299482 13 6 0 0.982457 1.206100 -0.235684 14 1 0 1.295978 2.125721 0.226723 15 1 0 1.295989 -2.125694 0.226606 16 1 0 0.851129 1.277984 -1.299458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389235 2.121241 0.000000 4 H 2.127338 3.056434 1.074258 0.000000 5 C 1.389199 2.121230 2.412136 2.705398 0.000000 6 H 2.130117 2.437422 3.378294 3.756575 1.076020 7 H 2.130129 2.437391 1.076020 1.801604 3.378274 8 H 2.127312 3.056433 2.705368 2.555855 1.074256 9 C 2.879388 3.574112 2.677041 2.777141 2.676973 10 H 3.574113 4.424094 3.199653 2.921851 3.199572 11 C 2.676969 3.199566 3.146694 3.448086 2.020687 12 H 2.776955 2.921634 3.447964 4.022950 2.392400 13 C 2.677037 3.199647 2.020743 2.392507 3.146694 14 H 3.479599 4.042909 2.457143 2.545557 4.036365 15 H 3.479516 4.042791 4.036392 4.164895 2.457066 16 H 2.777130 2.921838 2.392502 3.106789 3.448078 6 7 8 9 10 6 H 0.000000 7 H 4.251412 0.000000 8 H 1.801601 3.756550 0.000000 9 C 3.479519 3.479601 2.776966 0.000000 10 H 4.042797 4.042915 2.921648 1.075855 0.000000 11 C 2.457065 4.036362 2.392404 1.389200 2.121232 12 H 2.545475 4.164717 3.106673 2.127310 3.056433 13 C 4.036390 2.457142 3.447973 1.389236 2.121243 14 H 4.999864 2.631459 4.164730 2.130131 2.437396 15 H 2.631286 4.999864 2.545480 2.130119 2.437427 16 H 4.164883 2.545551 4.022950 2.127337 3.056434 11 12 13 14 15 11 C 0.000000 12 H 1.074256 0.000000 13 C 2.412134 2.705359 0.000000 14 H 3.378274 3.756542 1.076020 0.000000 15 H 1.076020 1.801602 3.378293 4.251415 0.000000 16 H 2.705389 2.555838 1.074258 1.801605 3.756567 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 -1.412657 -0.000024 -0.277692 2 1 0 -1.804275 -0.000034 -1.279740 3 6 0 -0.977196 1.206080 0.256781 4 1 0 -0.822976 1.277974 1.317478 5 6 0 -0.977160 -1.206056 0.256818 6 1 0 -1.300563 -2.125720 -0.198648 7 1 0 -1.300627 2.125692 -0.198768 8 1 0 -0.822832 -1.277881 1.317501 9 6 0 1.412661 -0.000027 0.277694 10 1 0 1.804280 -0.000038 1.279740 11 6 0 0.977156 -1.206057 -0.256818 12 1 0 0.822823 -1.277874 -1.317501 13 6 0 0.977198 1.206076 -0.256780 14 1 0 1.300632 2.125691 0.198762 15 1 0 1.300557 -2.125724 0.198642 16 1 0 0.822974 1.277964 -1.317477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911844 4.0329270 2.4715620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7569742398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: C:\Documents and Settings\lo07\My Documents\physical comp lab\chair_ts_frozen_2.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=4687201. SCF Done: E(RHF) = -231.619322391 A.U. after 1 cycles Convg = 0.1111D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. 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= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.16D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.93D-12 6.81D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-13 1.24D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.79D-14 3.81D-08. 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=4652396. 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= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303674 0.407697 0.438440 -0.049728 0.438441 -0.044493 2 H 0.407697 0.468710 -0.042371 0.002274 -0.042372 -0.002378 3 C 0.438440 -0.042371 5.373062 0.397084 -0.112911 0.003388 4 H -0.049728 0.002274 0.397084 0.474367 0.000555 -0.000042 5 C 0.438441 -0.042372 -0.112911 0.000555 5.373125 0.387645 6 H -0.044493 -0.002378 0.003388 -0.000042 0.387645 0.471777 7 H -0.044494 -0.002378 0.387643 -0.024066 0.003388 -0.000062 8 H -0.049729 0.002274 0.000555 0.001855 0.397088 -0.024064 9 C -0.052594 0.000010 -0.055756 -0.006379 -0.055769 0.001082 10 H 0.000010 0.000004 0.000217 0.000397 0.000216 -0.000016 11 C -0.055770 0.000216 -0.018473 0.000461 0.093323 -0.010561 12 H -0.006382 0.000398 0.000461 -0.000005 -0.020989 -0.000563 13 C -0.055757 0.000217 0.093355 -0.020982 -0.018473 0.000187 14 H 0.001082 -0.000016 -0.010559 -0.000562 0.000187 0.000000 15 H 0.001082 -0.000016 0.000187 -0.000011 -0.010561 -0.000292 16 H -0.006379 0.000397 -0.020982 0.000958 0.000461 -0.000011 7 8 9 10 11 12 1 C -0.044494 -0.049729 -0.052594 0.000010 -0.055770 -0.006382 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 0.000398 3 C 0.387643 0.000555 -0.055756 0.000217 -0.018473 0.000461 4 H -0.024066 0.001855 -0.006379 0.000397 0.000461 -0.000005 5 C 0.003388 0.397088 -0.055769 0.000216 0.093323 -0.020989 6 H -0.000062 -0.024064 0.001082 -0.000016 -0.010561 -0.000563 7 H 0.471786 -0.000042 0.001082 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474363 -0.006382 0.000398 -0.020988 0.000958 9 C 0.001082 -0.006382 5.303674 0.407697 0.438441 -0.049729 10 H -0.000016 0.000398 0.407697 0.468710 -0.042372 0.002274 11 C 0.000187 -0.020988 0.438441 -0.042372 5.373125 0.397088 12 H -0.000011 0.000958 -0.049729 0.002274 0.397088 0.474363 13 C -0.010559 0.000461 0.438440 -0.042371 -0.112912 0.000555 14 H -0.000292 -0.000011 -0.044494 -0.002378 0.003388 -0.000042 15 H 0.000000 -0.000563 -0.044493 -0.002378 0.387645 -0.024064 16 H -0.000562 -0.000005 -0.049728 0.002274 0.000555 0.001855 13 14 15 16 1 C -0.055757 0.001082 0.001082 -0.006379 2 H 0.000217 -0.000016 -0.000016 0.000397 3 C 0.093355 -0.010559 0.000187 -0.020982 4 H -0.020982 -0.000562 -0.000011 0.000958 5 C -0.018473 0.000187 -0.010561 0.000461 6 H 0.000187 0.000000 -0.000292 -0.000011 7 H -0.010559 -0.000292 0.000000 -0.000562 8 H 0.000461 -0.000011 -0.000563 -0.000005 9 C 0.438440 -0.044494 -0.044493 -0.049728 10 H -0.042371 -0.002378 -0.002378 0.002274 11 C -0.112912 0.003388 0.387645 0.000555 12 H 0.000555 -0.000042 -0.024064 0.001855 13 C 5.373062 0.387643 0.003388 0.397084 14 H 0.387643 0.471785 -0.000062 -0.024066 15 H 0.003388 -0.000062 0.471776 -0.000042 16 H 0.397084 -0.024066 -0.000042 0.474368 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433338 4 H 0.223824 5 C -0.433353 6 H 0.218403 7 H 0.218396 8 H 0.223832 9 C -0.225101 10 H 0.207336 11 C -0.433353 12 H 0.223832 13 C -0.433338 14 H 0.218396 15 H 0.218403 16 H 0.223824 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 3 C 0.008882 5 C 0.008881 9 C -0.017765 11 C 0.008882 13 C 0.008883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212337 2 H 0.027469 3 C 0.084157 4 H -0.009693 5 C 0.084145 6 H 0.017977 7 H 0.017967 8 H -0.009687 9 C -0.212339 10 H 0.027470 11 C 0.084146 12 H -0.009687 13 C 0.084159 14 H 0.017967 15 H 0.017978 16 H -0.009693 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184867 2 H 0.000000 3 C 0.092431 4 H 0.000000 5 C 0.092435 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.184868 10 H 0.000000 11 C 0.092436 12 H 0.000000 13 C 0.092433 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3217 ZZ= 2.0907 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7220 YYYY= -308.1913 ZZZZ= -86.4995 XXXY= 0.0001 XXXZ= 13.2388 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6559 ZZZY= 0.0000 XXYY= -111.4998 XXZZ= -73.4722 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= 4.0288 ZZXY= 0.0000 N-N= 2.317569742398D+02 E-N=-1.001854730011D+03 KE= 2.312267040248D+02 Exact polarizability: 64.161 0.000 70.941 5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 7.395 0.000 45.881 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.7589 -3.9720 -2.7453 -0.0001 0.0003 0.0003 Low frequencies --- 5.8254 209.5298 395.8801 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0398224 2.5555911 0.4524118 Diagonal vibrational hyperpolarizability: -0.0001259 0.0068340 -0.0000477 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.7589 209.5298 395.8801 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8464 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9383 Depolar (P) -- 0.2481 0.7467 0.3828 Depolar (U) -- 0.3975 0.8550 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 7 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 13 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1689 422.1404 497.2011 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3690 0.0000 Raman Activ -- 17.2311 0.0000 3.8807 Depolar (P) -- 0.7500 0.7497 0.5429 Depolar (U) -- 0.8571 0.8569 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 14 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.1346 574.6890 876.2683 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2872 0.0000 171.5907 Raman Activ -- 0.0000 36.1902 0.0000 Depolar (P) -- 0.7437 0.7495 0.7205 Depolar (U) -- 0.8530 0.8568 0.8375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 5 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 6 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 13 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 14 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 15 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.7714 905.3122 909.7470 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0003 30.1376 0.0000 Raman Activ -- 9.7583 0.0000 0.7396 Depolar (P) -- 0.7221 0.5361 0.7500 Depolar (U) -- 0.8386 0.6980 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 4 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 5 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 6 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 8 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 12 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 15 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 16 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1941 1087.3465 1097.2643 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5006 0.0000 38.4783 Raman Activ -- 0.0000 36.3427 0.0000 Depolar (P) -- 0.2208 0.1283 0.6873 Depolar (U) -- 0.3618 0.2275 0.8147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 5 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 6 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 7 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 13 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 14 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 15 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5125 1135.4925 1137.3095 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0000 4.2567 2.7711 Raman Activ -- 3.5533 0.0000 0.0000 Depolar (P) -- 0.7500 0.7497 0.0891 Depolar (U) -- 0.8571 0.8569 0.1636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 4 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 5 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 6 1 -0.26 0.16 -0.10 0.31 -0.26 0.10 0.24 -0.12 0.06 7 1 0.26 0.16 0.10 0.31 0.26 0.10 -0.24 -0.12 -0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.26 -0.16 0.10 0.31 -0.26 0.10 0.24 -0.12 0.06 15 1 -0.26 -0.16 -0.10 0.31 0.26 0.10 -0.24 -0.12 -0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.0240 1221.9489 1247.3398 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9489 12.5538 7.7242 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 -0.19 0.00 0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 -0.03 0.06 0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 0.16 0.01 -0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 5 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 6 1 0.40 -0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 7 1 0.40 0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 8 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 0.19 0.00 -0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 13 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 14 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 15 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 16 1 -0.16 0.01 0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1056 1367.9018 1391.6107 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2081 2.9318 0.0000 Raman Activ -- 0.0000 0.0000 23.8771 Depolar (P) -- 0.7496 0.3181 0.2105 Depolar (U) -- 0.8569 0.4826 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9081 1414.4671 1575.2740 Red. masses -- 1.3652 1.9617 1.4006 Frc consts -- 1.6034 2.3125 2.0478 IR Inten -- 0.0001 1.1763 4.9142 Raman Activ -- 26.1137 0.0022 0.0000 Depolar (P) -- 0.7500 0.7500 0.2276 Depolar (U) -- 0.8571 0.8571 0.3708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 7 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 15 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9764 1677.7405 1679.4859 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5098 Raman Activ -- 18.3175 0.0003 0.0000 Depolar (P) -- 0.7500 0.7496 0.7474 Depolar (U) -- 0.8571 0.8569 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 6 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7304 1732.1109 3298.9763 Red. masses -- 1.2187 2.5187 1.0604 Frc consts -- 2.0284 4.4523 6.7995 IR Inten -- 0.0000 0.0000 18.9851 Raman Activ -- 18.7557 3.3456 0.0027 Depolar (P) -- 0.7470 0.7500 0.7481 Depolar (U) -- 0.8552 0.8571 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 4 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 5 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 -0.03 0.01 6 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.32 0.16 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 12 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 13 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 14 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.32 0.17 15 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.32 0.16 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.4427 3303.8049 3305.8138 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0010 0.0001 42.2007 Raman Activ -- 48.7045 150.1275 0.0004 Depolar (P) -- 0.7500 0.2654 0.4595 Depolar (U) -- 0.8571 0.4195 0.6297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.33 5 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 6 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 7 1 0.11 -0.32 0.17 -0.10 0.30 -0.15 -0.11 0.31 -0.16 8 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.11 0.32 0.17 0.10 0.30 0.15 0.11 0.31 0.16 15 1 -0.11 0.32 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8166 3319.3767 3372.3004 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5552 0.0000 6.2257 Raman Activ -- 0.0002 319.1300 0.0001 Depolar (P) -- 0.1340 0.1424 0.5801 Depolar (U) -- 0.2363 0.2494 0.7343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 16 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9418 3378.2928 3382.8245 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4879 7.4986 IR Inten -- 0.0000 0.0000 43.3190 Raman Activ -- 124.6581 93.1515 0.0001 Depolar (P) -- 0.6440 0.7500 0.7315 Depolar (U) -- 0.7835 0.8571 0.8449 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 5 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 6 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 7 1 -0.09 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 8 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 13 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 14 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 15 1 0.09 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 16 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.08837 447.50158 730.20269 X 0.99990 0.00000 0.01382 Y 0.00000 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59118 4.03293 2.47156 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.2 (Joules/Mol) 95.77155 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.58 603.09 607.37 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.10 2002.21 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.43 4756.32 4772.15 4775.84 4851.98 4860.10 4860.60 4867.12 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814417D-57 -57.089153 -131.452632 Total V=0 0.129360D+14 13.111799 30.191034 Vib (Bot) 0.217190D-69 -69.663161 -160.405356 Vib (Bot) 1 0.948093D+00 -0.023149 -0.053303 Vib (Bot) 2 0.451582D+00 -0.345264 -0.794999 Vib (Bot) 3 0.419165D+00 -0.377615 -0.869491 Vib (Bot) 4 0.415269D+00 -0.381671 -0.878829 Vib (Bot) 5 0.331377D+00 -0.479678 -1.104499 Vib (Bot) 6 0.303344D+00 -0.518064 -1.192886 Vib (Bot) 7 0.266565D+00 -0.574197 -1.322138 Vib (V=0) 0.344978D+01 0.537792 1.238311 Vib (V=0) 1 0.157186D+01 0.196413 0.452258 Vib (V=0) 2 0.117374D+01 0.069572 0.160196 Vib (V=0) 3 0.115246D+01 0.061624 0.141896 Vib (V=0) 4 0.114996D+01 0.060683 0.139727 Vib (V=0) 5 0.109984D+01 0.041330 0.095167 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108211 11.762089 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053703 0.000023768 -0.000002187 2 1 -0.000004138 -0.000001665 0.000007536 3 6 0.000018632 0.000066203 -0.000030256 4 1 -0.000002739 -0.000000137 -0.000018452 5 6 0.000016440 -0.000088825 -0.000016162 6 1 -0.000008331 0.000012509 0.000030433 7 1 -0.000006976 -0.000011402 0.000031155 8 1 -0.000008947 -0.000000422 -0.000016228 9 6 -0.000055004 0.000023774 0.000001641 10 1 0.000004325 -0.000001652 -0.000007384 11 6 -0.000016132 -0.000088365 0.000016486 12 1 0.000009192 -0.000000793 0.000016021 13 6 -0.000018379 0.000065639 0.000030575 14 1 0.000006987 -0.000011346 -0.000031070 15 1 0.000008351 0.000012467 -0.000030360 16 1 0.000003015 0.000000247 0.000018253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088825 RMS 0.000029281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062303 RMS 0.000022712 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04725 0.00876 0.01064 0.01342 0.01373 Eigenvalues --- 0.01683 0.02141 0.02461 0.02620 0.03175 Eigenvalues --- 0.03309 0.03568 0.04129 0.04641 0.04709 Eigenvalues --- 0.05280 0.08262 0.11808 0.12126 0.12430 Eigenvalues --- 0.12505 0.12597 0.13009 0.13502 0.15931 Eigenvalues --- 0.16007 0.18257 0.22095 0.31875 0.35356 Eigenvalues --- 0.35762 0.36306 0.36449 0.37510 0.38643 Eigenvalues --- 0.39097 0.39277 0.39702 0.40338 0.48199 Eigenvalues --- 0.50265 0.513031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R23 R12 R22 1 0.37805 -0.37804 0.19670 0.19670 -0.19668 R21 D12 D7 D15 D4 1 -0.19668 -0.16623 -0.16623 -0.16622 -0.16622 Angle between quadratic step and forces= 61.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016612 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62527 0.00004 0.00000 0.00006 0.00006 2.62534 R3 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R4 5.05874 -0.00001 0.00000 -0.00039 -0.00039 5.05834 R5 5.24768 0.00001 0.00000 -0.00015 -0.00015 5.24753 R6 5.05887 -0.00002 0.00000 -0.00052 -0.00052 5.05834 R7 5.24801 0.00001 0.00000 -0.00048 -0.00048 5.24753 R8 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R9 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R10 5.05887 -0.00002 0.00000 -0.00053 -0.00053 5.05834 R11 3.81865 -0.00002 0.00000 -0.00059 -0.00059 3.81806 R12 4.64333 0.00000 0.00000 -0.00002 -0.00002 4.64331 R13 4.52117 -0.00001 0.00000 -0.00047 -0.00047 4.52070 R14 5.24804 0.00001 0.00000 -0.00051 -0.00051 5.24753 R15 4.52118 -0.00001 0.00000 -0.00048 -0.00048 4.52070 R16 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R17 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R18 5.05875 -0.00001 0.00000 -0.00040 -0.00040 5.05834 R19 3.81854 -0.00002 0.00000 -0.00048 -0.00048 3.81806 R20 4.52098 -0.00001 0.00000 -0.00028 -0.00028 4.52070 R21 4.64318 0.00001 0.00000 0.00013 0.00013 4.64331 R22 4.64318 0.00000 0.00000 0.00013 0.00013 4.64331 R23 4.64332 0.00000 0.00000 -0.00002 -0.00002 4.64331 R24 5.24770 0.00001 0.00000 -0.00017 -0.00017 5.24753 R25 4.52099 -0.00001 0.00000 -0.00029 -0.00029 4.52070 R26 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R27 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R28 2.62527 0.00004 0.00000 0.00006 0.00006 2.62534 R29 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R30 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R31 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R32 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A2 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A3 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A4 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A5 2.07703 0.00002 0.00000 0.00005 0.00005 2.07707 A6 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A7 2.07706 0.00002 0.00000 0.00001 0.00001 2.07707 A8 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A11 2.06285 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A12 2.10298 0.00006 0.00000 0.00017 0.00017 2.10314 A13 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A14 2.07706 0.00002 0.00000 0.00001 0.00001 2.07707 A15 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A16 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A17 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A18 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 2.87124 -0.00001 0.00000 -0.00021 -0.00021 2.87103 D2 0.31538 0.00000 0.00000 0.00019 0.00019 0.31556 D3 -0.62506 0.00001 0.00000 0.00003 0.00003 -0.62503 D4 3.10226 0.00003 0.00000 0.00042 0.00042 3.10268 D5 -0.31542 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D6 -2.87136 0.00001 0.00000 0.00033 0.00033 -2.87103 D7 -3.10230 -0.00003 0.00000 -0.00039 -0.00039 -3.10268 D8 0.62495 -0.00002 0.00000 0.00009 0.00009 0.62503 D9 -2.87137 0.00001 0.00000 0.00033 0.00033 -2.87103 D10 -0.31542 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D11 0.62494 -0.00002 0.00000 0.00009 0.00009 0.62503 D12 -3.10230 -0.00003 0.00000 -0.00038 -0.00038 -3.10268 D13 0.31538 0.00000 0.00000 0.00018 0.00018 0.31556 D14 2.87125 -0.00001 0.00000 -0.00021 -0.00021 2.87103 D15 3.10226 0.00003 0.00000 0.00042 0.00042 3.10268 D16 -0.62506 0.00001 0.00000 0.00003 0.00003 -0.62503 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-8.699366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.677 -DE/DX = 0.0 ! ! R5 R(1,12) 2.777 -DE/DX = 0.0 ! ! R6 R(1,13) 2.677 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7771 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,7) 1.076 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,13) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,9) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,13) 2.3925 -DE/DX = 0.0 ! ! R16 R(5,6) 1.076 -DE/DX = 0.0 ! ! R17 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R18 R(5,9) 2.677 -DE/DX = 0.0 ! ! R19 R(5,11) 2.0207 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3924 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,13) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.777 -DE/DX = 0.0 ! ! R25 R(8,11) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R28 R(9,13) 1.3892 -DE/DX = 0.0 ! ! R29 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R30 R(11,15) 1.076 -DE/DX = 0.0 ! ! R31 R(13,14) 1.076 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1927 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1947 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.492 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 118.8795 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.005 -DE/DX = 0.0 ! ! A6 A(4,3,7) 113.8269 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.0068 -DE/DX = 0.0 ! ! A8 A(1,5,8) 118.8802 -DE/DX = 0.0 ! ! A9 A(6,5,8) 113.8268 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1948 -DE/DX = 0.0 ! ! A11 A(10,9,13) 118.1928 -DE/DX = 0.0 ! ! A12 A(11,9,13) 120.4917 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 118.88 -DE/DX = 0.0 ! ! A14 A(9,11,15) 119.007 -DE/DX = 0.0 ! ! A15 A(12,11,15) 113.8269 -DE/DX = 0.0 ! ! A16 A(9,13,14) 119.0051 -DE/DX = 0.0 ! ! A17 A(9,13,16) 118.8793 -DE/DX = 0.0 ! ! A18 A(14,13,16) 113.827 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5101 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 18.0698 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -35.8133 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 177.7464 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -18.0722 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -164.517 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -177.7485 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 35.8067 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -164.5173 -DE/DX = 0.0 ! ! D10 D(10,9,11,15) -18.0725 -DE/DX = 0.0 ! ! D11 D(13,9,11,12) 35.8066 -DE/DX = 0.0 ! ! D12 D(13,9,11,15) -177.7486 -DE/DX = 0.0 ! ! D13 D(10,9,13,14) 18.0701 -DE/DX = 0.0 ! ! D14 D(10,9,13,16) 164.5104 -DE/DX = 0.0 ! ! D15 D(11,9,13,14) 177.7466 -DE/DX = 0.0 ! ! D16 D(11,9,13,16) -35.8131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-23|Freq|RHF|3-21G|C6H10|LO07|15-Dec-2009|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||chair ts froz en 2||0,1|C,-1.4063697879,-0.000046182,-0.3081013066|H,-1.7762975921,- 0.0000645938,-1.3183574976|C,-0.9825533703,1.2060661319,0.2356320251|H ,-0.8512336879,1.2779641525,1.2994068536|C,-0.9824715565,-1.2060701677 ,0.2356724813|H,-1.2959640575,-2.1257400946,-0.2266571731|H,-1.2961073 136,2.1256718819,-0.2267832321|H,-0.8510405362,-1.2778905551,1.2994364 695|C,1.4063207943,0.0000055425,0.3080537977|H,1.7762504562,0.00000261 01,1.3183088699|C,0.9824621121,-1.2060337142,-0.2357189058|H,0.8510288 91,-1.277853904,-1.299482343|C,0.9824566587,1.2061001398,-0.2356836558 |H,1.2959780826,2.1257209677,0.2267232167|H,1.2959886518,-2.1256939895 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 14:43:08 2009.