Entering Link 1 = C:\G03W\l1.exe PID= 2936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Mar-2011 ****************************************** %chk=H:\Lab\3d Module\chair_ts_opt_freq_mod_redundant_unfrozen.chk %mem=250MB %nprocshared=1 Will use up to 1 processors via shared memory. ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45233 -0.0091 0.31185 H 1.81175 -0.00062 1.32602 C 1.13048 -1.20468 -0.25226 C 1.06995 1.21461 -0.25324 H 0.90164 -1.27392 -1.297 H 1.38781 -2.12891 0.22965 H 1.37712 2.13105 0.21569 H 0.93395 1.27718 -1.31634 C -1.45228 -0.01015 -0.31187 H -1.81183 -0.00201 -1.32599 C -1.07097 1.21391 0.25321 C -1.12945 -1.20545 0.25228 H -0.93498 1.27662 1.31631 H -1.37901 2.13007 -0.21568 H -1.38614 -2.12988 -0.22955 H -0.90066 -1.27446 1.29704 The following ModRedundant input section has been read: B 4 11 D B 3 12 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) 1.3606 estimate D2E/DX2 ! ! R3 R(1,4) 1.4011 estimate D2E/DX2 ! ! R4 R(1,11) 2.8047 estimate D2E/DX2 ! ! R5 R(1,12) 2.8461 estimate D2E/DX2 ! ! R6 R(1,16) 2.8475 estimate D2E/DX2 ! ! R7 R(3,5) 1.0718 estimate D2E/DX2 ! ! R8 R(3,6) 1.0736 estimate D2E/DX2 ! ! R9 R(3,9) 2.8462 estimate D2E/DX2 ! ! R10 R(3,12) 2.3156 calc D2E/DXDY, step= 0.0026 ! ! R11 R(3,15) 2.6814 estimate D2E/DX2 ! ! R12 R(3,16) 2.5555 estimate D2E/DX2 ! ! R13 R(4,7) 1.0743 estimate D2E/DX2 ! ! R14 R(4,8) 1.0736 estimate D2E/DX2 ! ! R15 R(4,9) 2.8045 estimate D2E/DX2 ! ! R16 R(4,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R17 R(4,13) 2.547 estimate D2E/DX2 ! ! R18 R(4,14) 2.6147 estimate D2E/DX2 ! ! R19 R(5,9) 2.8475 estimate D2E/DX2 ! ! R20 R(5,12) 2.5554 estimate D2E/DX2 ! ! R21 R(6,12) 2.6814 estimate D2E/DX2 ! ! R22 R(7,11) 2.6145 estimate D2E/DX2 ! ! R23 R(8,11) 2.547 estimate D2E/DX2 ! ! R24 R(9,10) 1.076 estimate D2E/DX2 ! ! R25 R(9,11) 1.4011 estimate D2E/DX2 ! ! R26 R(9,12) 1.3606 estimate D2E/DX2 ! ! R27 R(11,13) 1.0736 estimate D2E/DX2 ! ! R28 R(11,14) 1.0743 estimate D2E/DX2 ! ! R29 R(12,15) 1.0736 estimate D2E/DX2 ! ! R30 R(12,16) 1.0717 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.6728 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.3914 estimate D2E/DX2 ! ! A4 A(1,3,5) 120.7591 estimate D2E/DX2 ! ! A5 A(1,3,6) 120.9076 estimate D2E/DX2 ! ! A6 A(5,3,6) 115.6652 estimate D2E/DX2 ! ! A7 A(1,4,7) 119.4054 estimate D2E/DX2 ! ! A8 A(1,4,8) 119.0034 estimate D2E/DX2 ! ! A9 A(7,4,8) 114.7544 estimate D2E/DX2 ! ! A10 A(10,9,11) 117.6742 estimate D2E/DX2 ! ! A11 A(10,9,12) 118.4714 estimate D2E/DX2 ! ! A12 A(11,9,12) 122.3925 estimate D2E/DX2 ! ! A13 A(9,11,13) 119.0041 estimate D2E/DX2 ! ! A14 A(9,11,14) 119.4055 estimate D2E/DX2 ! ! A15 A(13,11,14) 114.7535 estimate D2E/DX2 ! ! A16 A(9,12,15) 120.9062 estimate D2E/DX2 ! ! A17 A(9,12,16) 120.758 estimate D2E/DX2 ! ! A18 A(15,12,16) 115.664 estimate D2E/DX2 ! ! D1 D(2,1,3,5) -171.3493 estimate D2E/DX2 ! ! D2 D(2,1,3,6) -10.6615 estimate D2E/DX2 ! ! D3 D(4,1,3,5) 22.7881 estimate D2E/DX2 ! ! D4 D(4,1,3,6) -176.5241 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 15.9896 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 165.5343 estimate D2E/DX2 ! ! D7 D(3,1,4,7) -178.041 estimate D2E/DX2 ! ! D8 D(3,1,4,8) -28.4963 estimate D2E/DX2 ! ! D9 D(10,9,11,13) 165.5298 estimate D2E/DX2 ! ! D10 D(10,9,11,14) 15.9855 estimate D2E/DX2 ! ! D11 D(12,9,11,13) -28.4883 estimate D2E/DX2 ! ! D12 D(12,9,11,14) -178.0326 estimate D2E/DX2 ! ! D13 D(10,9,12,15) -10.6608 estimate D2E/DX2 ! ! D14 D(10,9,12,16) -171.3348 estimate D2E/DX2 ! ! D15 D(11,9,12,15) -176.5361 estimate D2E/DX2 ! ! D16 D(11,9,12,16) 22.7898 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 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 1.452334 -0.009100 0.311847 2 1 0 1.811749 -0.000616 1.326015 3 6 0 1.130477 -1.204679 -0.252256 4 6 0 1.069945 1.214607 -0.253237 5 1 0 0.901641 -1.273917 -1.297001 6 1 0 1.387805 -2.128909 0.229647 7 1 0 1.377119 2.131053 0.215691 8 1 0 0.933952 1.277182 -1.316336 9 6 0 -1.452277 -0.010153 -0.311866 10 1 0 -1.811825 -0.002008 -1.325989 11 6 0 -1.070973 1.213914 0.253211 12 6 0 -1.129449 -1.205445 0.252277 13 1 0 -0.934977 1.276621 1.316313 14 1 0 -1.379007 2.130065 -0.215682 15 1 0 -1.386140 -2.129883 -0.229554 16 1 0 -0.900660 -1.274456 1.297043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.360593 2.098771 0.000000 4 C 1.401071 2.126282 2.420043 0.000000 5 H 2.119296 3.054473 1.071752 2.703798 0.000000 6 H 2.122383 2.431333 1.073615 3.393127 1.816045 7 H 2.143632 2.442485 3.377412 1.074301 3.756080 8 H 2.138743 3.063546 2.707494 1.073587 2.551377 9 C 2.970822 3.651932 2.846237 2.804475 2.847546 10 H 3.652026 4.490369 3.355065 3.306894 2.996914 11 C 2.804689 3.306974 3.309301 2.200005 3.533223 12 C 2.846119 3.354873 2.315560 3.309007 2.555441 13 H 2.891589 3.029180 3.589340 2.546968 4.087520 14 H 3.587591 4.134919 4.173651 2.614735 4.237653 15 H 3.584379 4.144884 2.681395 4.149521 2.665720 16 H 2.847511 2.996777 2.555526 3.533000 3.158695 6 7 8 9 10 6 H 0.000000 7 H 4.259998 0.000000 8 H 3.767957 1.809033 0.000000 9 C 3.584471 3.587278 2.891415 0.000000 10 H 4.145038 4.134742 3.029144 1.076005 0.000000 11 C 4.149772 2.614518 2.546999 1.401087 2.126312 12 C 2.681392 4.173301 3.589096 1.360587 2.098767 13 H 4.263073 2.699483 3.228581 2.138774 3.063579 14 H 5.098277 2.789680 2.699746 2.143631 2.442509 15 H 2.811697 5.097982 4.262865 2.122358 2.431302 16 H 2.665801 4.237345 4.087347 2.119276 3.054446 11 12 13 14 15 11 C 0.000000 12 C 2.420066 0.000000 13 H 1.073598 2.707516 0.000000 14 H 1.074280 3.377409 1.809016 0.000000 15 H 3.393136 1.073609 3.767960 4.259977 0.000000 16 H 2.703808 1.071748 2.551381 3.756051 1.816024 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.452334 -0.009101 0.311847 2 1 0 1.811749 -0.000618 1.326015 3 6 0 1.130476 -1.204680 -0.252256 4 6 0 1.069946 1.214606 -0.253237 5 1 0 0.901640 -1.273918 -1.297001 6 1 0 1.387803 -2.128910 0.229647 7 1 0 1.377121 2.131052 0.215691 8 1 0 0.933953 1.277181 -1.316336 9 6 0 -1.452277 -0.010151 -0.311866 10 1 0 -1.811825 -0.002006 -1.325989 11 6 0 -1.070972 1.213915 0.253211 12 6 0 -1.129450 -1.205444 0.252277 13 1 0 -0.934976 1.276622 1.316313 14 1 0 -1.379005 2.130066 -0.215682 15 1 0 -1.386142 -2.129882 -0.229554 16 1 0 -0.900661 -1.274455 1.297043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5487382 3.5462192 2.2807273 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 226.3317807797 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614025479 A.U. after 12 cycles Convg = 0.3103D-08 -V/T = 2.0023 S**2 = 0.0000 ********************************************************************** 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 -- -11.17453 -11.17384 -11.16577 -11.16495 -11.15418 Alpha occ. eigenvalues -- -11.15415 -1.08648 -1.04139 -0.93644 -0.88138 Alpha occ. eigenvalues -- -0.75652 -0.74708 -0.65257 -0.63828 -0.60223 Alpha occ. eigenvalues -- -0.58051 -0.52980 -0.51571 -0.50195 -0.49432 Alpha occ. eigenvalues -- -0.47756 -0.31022 -0.29317 Alpha virt. eigenvalues -- 0.14687 0.17616 0.28228 0.28799 0.31433 Alpha virt. eigenvalues -- 0.31456 0.32674 0.32952 0.37623 0.38235 Alpha virt. eigenvalues -- 0.38695 0.38788 0.41613 0.53918 0.53975 Alpha virt. eigenvalues -- 0.58487 0.58959 0.87053 0.87519 0.89072 Alpha virt. eigenvalues -- 0.93202 0.98426 1.00425 1.05217 1.06813 Alpha virt. eigenvalues -- 1.06902 1.07990 1.11430 1.13545 1.17380 Alpha virt. eigenvalues -- 1.23568 1.29934 1.30573 1.31849 1.34122 Alpha virt. eigenvalues -- 1.34869 1.38037 1.40233 1.40719 1.43358 Alpha virt. eigenvalues -- 1.46128 1.51507 1.60550 1.63527 1.66575 Alpha virt. eigenvalues -- 1.75557 1.84511 1.96108 2.21319 2.25227 Alpha virt. eigenvalues -- 2.62034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266925 0.405276 0.473590 0.406341 -0.052431 -0.047518 2 H 0.405276 0.462733 -0.041297 -0.039673 0.002200 -0.002100 3 C 0.473590 -0.041297 5.285575 -0.103550 0.399396 0.391707 4 C 0.406341 -0.039673 -0.103550 5.288751 0.000281 0.002893 5 H -0.052431 0.002200 0.399396 0.000281 0.465005 -0.023205 6 H -0.047518 -0.002100 0.391707 0.002893 -0.023205 0.468636 7 H -0.045575 -0.002066 0.003044 0.388337 -0.000007 -0.000056 8 H -0.051584 0.002139 0.000809 0.394442 0.001792 -0.000012 9 C -0.033216 0.000023 -0.027914 -0.034871 -0.003294 0.000354 10 H 0.000023 0.000003 0.000007 0.000259 0.000239 -0.000004 11 C -0.034850 0.000260 -0.015357 0.142380 0.000249 0.000082 12 C -0.027929 0.000007 0.052257 -0.015368 -0.008159 -0.003338 13 H -0.002657 0.000216 0.000290 -0.011262 0.000004 -0.000003 14 H 0.000482 -0.000007 0.000115 -0.007937 -0.000004 0.000000 15 H 0.000354 -0.000004 -0.003339 0.000082 -0.000189 -0.000043 16 H -0.003296 0.000239 -0.008158 0.000250 0.000408 -0.000189 7 8 9 10 11 12 1 C -0.045575 -0.051584 -0.033216 0.000023 -0.034850 -0.027929 2 H -0.002066 0.002139 0.000023 0.000003 0.000260 0.000007 3 C 0.003044 0.000809 -0.027914 0.000007 -0.015357 0.052257 4 C 0.388337 0.394442 -0.034871 0.000259 0.142380 -0.015368 5 H -0.000007 0.001792 -0.003294 0.000239 0.000249 -0.008159 6 H -0.000056 -0.000012 0.000354 -0.000004 0.000082 -0.003338 7 H 0.474218 -0.023830 0.000482 -0.000007 -0.007946 0.000115 8 H -0.023830 0.472814 -0.002659 0.000216 -0.011260 0.000290 9 C 0.000482 -0.002659 5.266924 0.405274 0.406335 0.473594 10 H -0.000007 0.000216 0.405274 0.462727 -0.039670 -0.041296 11 C -0.007946 -0.011260 0.406335 -0.039670 5.288735 -0.103543 12 C 0.000115 0.000290 0.473594 -0.041296 -0.103543 5.285605 13 H -0.000133 0.000450 -0.051580 0.002138 0.394440 0.000809 14 H 0.000043 -0.000133 -0.045575 -0.002065 0.388336 0.003043 15 H 0.000000 -0.000003 -0.047522 -0.002101 0.002893 0.391710 16 H -0.000004 0.000004 -0.052435 0.002200 0.000280 0.399401 13 14 15 16 1 C -0.002657 0.000482 0.000354 -0.003296 2 H 0.000216 -0.000007 -0.000004 0.000239 3 C 0.000290 0.000115 -0.003339 -0.008158 4 C -0.011262 -0.007937 0.000082 0.000250 5 H 0.000004 -0.000004 -0.000189 0.000408 6 H -0.000003 0.000000 -0.000043 -0.000189 7 H -0.000133 0.000043 0.000000 -0.000004 8 H 0.000450 -0.000133 -0.000003 0.000004 9 C -0.051580 -0.045575 -0.047522 -0.052435 10 H 0.002138 -0.002065 -0.002101 0.002200 11 C 0.394440 0.388336 0.002893 0.000280 12 C 0.000809 0.003043 0.391710 0.399401 13 H 0.472813 -0.023832 -0.000012 0.001792 14 H -0.023832 0.474213 -0.000056 -0.000007 15 H -0.000012 -0.000056 0.468649 -0.023208 16 H 0.001792 -0.000007 -0.023208 0.465019 Mulliken atomic charges: 1 1 C -0.253935 2 H 0.212052 3 C -0.407174 4 C -0.411353 5 H 0.217716 6 H 0.212800 7 H 0.213385 8 H 0.216526 9 C -0.253920 10 H 0.212057 11 C -0.411365 12 C -0.407197 13 H 0.216529 14 H 0.213384 15 H 0.212790 16 H 0.217704 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041882 2 H 0.000000 3 C 0.023343 4 C 0.018558 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.041863 10 H 0.000000 11 C 0.018548 12 C 0.023298 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 604.0131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0084 Z= 0.0000 Tot= 0.0084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7947 YY= -35.6672 ZZ= -36.5651 XY= -0.0039 XZ= 1.9012 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1190 YY= 3.0084 ZZ= 2.1106 XY= -0.0039 XZ= 1.9012 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0040 YYY= -0.8395 ZZZ= 0.0002 XYY= 0.0003 XXY= 0.9466 XXZ= -0.0003 XZZ= -0.0001 YZZ= -0.0570 YYZ= 0.0003 XYZ= -0.2190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.3824 YYYY= -308.4342 ZZZZ= -87.2578 XXXY= -0.0291 XXXZ= 13.9035 YYYX= -0.0101 YYYZ= 0.0053 ZZZX= 2.6394 ZZZY= 0.0016 XXYY= -118.2652 XXZZ= -80.7003 YYZZ= -68.8543 XXYZ= 0.0018 YYXZ= 4.1702 ZZXY= -0.0008 N-N= 2.263317807797D+02 E-N=-9.909088274652D+02 KE= 2.310832842261D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041115 -0.000145180 0.000071055 2 1 -0.000006868 0.000004443 0.000000308 3 6 -0.000459198 0.000021128 0.000117793 4 6 -0.027948551 0.000133719 0.006558872 5 1 -0.000011839 0.000003865 -0.000004315 6 1 -0.000006900 0.000006771 -0.000006828 7 1 0.000012992 -0.000002702 -0.000010755 8 1 0.000001492 -0.000012060 -0.000019064 9 6 -0.000063091 -0.000136291 -0.000055876 10 1 0.000014529 0.000007768 -0.000003206 11 6 0.027962788 0.000103076 -0.006552385 12 6 0.000441376 0.000015359 -0.000113508 13 1 -0.000004523 -0.000016362 0.000011602 14 1 -0.000005154 0.000011087 -0.000002604 15 1 0.000010339 0.000001747 0.000002490 16 1 0.000021493 0.000003632 0.000006420 ------------------------------------------------------------------- Cartesian Forces: Max 0.027962788 RMS 0.005862148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008784297 RMS 0.001986997 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00019906 RMS(Int)= 0.00052322 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00052322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452415 -0.009172 0.311769 2 1 0 1.811771 -0.000732 1.325958 3 6 0 1.130857 -1.204576 -0.252370 4 6 0 1.069948 1.214522 -0.253194 5 1 0 0.901677 -1.273815 -1.296893 6 1 0 1.387791 -2.128766 0.229437 7 1 0 1.377070 2.130949 0.215874 8 1 0 0.934025 1.277210 -1.316291 9 6 0 -1.452358 -0.010225 -0.311788 10 1 0 -1.811847 -0.002124 -1.325932 11 6 0 -1.070976 1.213829 0.253168 12 6 0 -1.129829 -1.205342 0.252391 13 1 0 -0.935050 1.276649 1.316268 14 1 0 -1.378958 2.129961 -0.215865 15 1 0 -1.386126 -2.129740 -0.229344 16 1 0 -0.900696 -1.274354 1.296935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.360383 2.098572 0.000000 4 C 1.401033 2.126233 2.419865 0.000000 5 H 2.119063 3.054236 1.071609 2.703598 0.000000 6 H 2.122176 2.431182 1.073443 3.392865 1.815745 7 H 2.143593 2.442400 3.377218 1.074331 3.755913 8 H 2.138712 3.063504 2.707385 1.073583 2.551304 9 C 2.970947 3.651964 2.846577 2.804544 2.847555 10 H 3.652057 4.490338 3.355285 3.306923 2.996874 11 C 2.804758 3.307003 3.309429 2.199990 3.533047 12 C 2.846460 3.355093 2.316352 3.309136 2.555774 13 H 2.891771 3.029327 3.589578 2.546976 4.087425 14 H 3.587612 4.134952 4.173684 2.614682 4.237406 15 H 3.584261 4.144658 2.681728 4.149332 2.665766 16 H 2.847519 2.996737 2.555860 3.532823 3.158558 6 7 8 9 10 6 H 0.000000 7 H 4.259750 0.000000 8 H 3.767738 1.809057 0.000000 9 C 3.584353 3.587299 2.891598 0.000000 10 H 4.144812 4.134774 3.029291 1.076005 0.000000 11 C 4.149583 2.614465 2.547007 1.401048 2.126262 12 C 2.681725 4.173334 3.589334 1.360378 2.098567 13 H 4.263056 2.699369 3.228592 2.138743 3.063537 14 H 5.098034 2.789639 2.699631 2.143592 2.442423 15 H 2.811601 5.097739 4.262847 2.122151 2.431151 16 H 2.665847 4.237098 4.087252 2.119043 3.054210 11 12 13 14 15 11 C 0.000000 12 C 2.419887 0.000000 13 H 1.073594 2.707408 0.000000 14 H 1.074310 3.377214 1.809040 0.000000 15 H 3.392874 1.073437 3.767741 4.259729 0.000000 16 H 2.703609 1.071605 2.551308 3.755884 1.815724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.452415 -0.009163 0.311769 2 1 0 1.811771 -0.000723 1.325958 3 6 0 1.130855 -1.204566 -0.252370 4 6 0 1.069950 1.214532 -0.253194 5 1 0 0.901675 -1.273805 -1.296893 6 1 0 1.387788 -2.128756 0.229437 7 1 0 1.377073 2.130959 0.215874 8 1 0 0.934027 1.277221 -1.316291 9 6 0 -1.452358 -0.010211 -0.311788 10 1 0 -1.811847 -0.002109 -1.325932 11 6 0 -1.070974 1.213843 0.253168 12 6 0 -1.129831 -1.205328 0.252390 13 1 0 -0.935048 1.276662 1.316268 14 1 0 -1.378954 2.129975 -0.215865 15 1 0 -1.386130 -2.129726 -0.229344 16 1 0 -0.900698 -1.274341 1.296935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5493508 3.5455933 2.2805894 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 226.3352677370 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614025433 A.U. after 8 cycles Convg = 0.8440D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084122 -0.000158934 0.000173077 2 1 -0.000001380 0.000009421 0.000002496 3 6 -0.000464184 0.000008138 0.000099516 4 6 -0.028057734 0.000270445 0.006544915 5 1 -0.000037607 0.000006607 -0.000111445 6 1 0.000039786 -0.000095327 0.000059029 7 1 0.000013466 -0.000019201 -0.000029434 8 1 0.000011669 -0.000011174 -0.000025923 9 6 -0.000106096 -0.000150048 -0.000157908 10 1 0.000009044 0.000012738 -0.000005389 11 6 0.028071840 0.000239876 -0.006538434 12 6 0.000446388 0.000002339 -0.000095239 13 1 -0.000014701 -0.000015484 0.000018462 14 1 -0.000005599 -0.000005424 0.000016077 15 1 -0.000036268 -0.000100381 -0.000063363 16 1 0.000047254 0.000006409 0.000113563 ------------------------------------------------------------------- Cartesian Forces: Max 0.028071840 RMS 0.005883592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008833401 RMS 0.001998911 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018416 RMS(Int)= 0.00052084 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452260 -0.009136 0.311897 2 1 0 1.811730 -0.000653 1.326046 3 6 0 1.130481 -1.204770 -0.252270 4 6 0 1.069548 1.214732 -0.253158 5 1 0 0.901620 -1.274019 -1.297018 6 1 0 1.387877 -2.128976 0.229568 7 1 0 1.377154 2.131207 0.215858 8 1 0 0.933896 1.277235 -1.316472 9 6 0 -1.452203 -0.010189 -0.311916 10 1 0 -1.811806 -0.002045 -1.326020 11 6 0 -1.070576 1.214040 0.253132 12 6 0 -1.129453 -1.205536 0.252291 13 1 0 -0.934921 1.276674 1.316449 14 1 0 -1.379042 2.130219 -0.215849 15 1 0 -1.386212 -2.129950 -0.229475 16 1 0 -0.900638 -1.274558 1.297060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.360649 2.098828 0.000000 4 C 1.401289 2.126471 2.420270 0.000000 5 H 2.119373 3.054542 1.071761 2.704020 0.000000 6 H 2.122414 2.431393 1.073582 3.393338 1.816002 7 H 2.143813 2.442580 3.377682 1.074487 3.756393 8 H 2.138934 3.063738 2.707678 1.073753 2.551532 9 C 2.970699 3.651886 2.846198 2.804125 2.847485 10 H 3.651979 4.490374 3.355077 3.306627 2.996904 11 C 2.804339 3.306707 3.309188 2.199196 3.533123 12 C 2.846080 3.354885 2.315575 3.308895 2.555446 13 H 2.891551 3.029150 3.589475 2.546645 4.087680 14 H 3.587706 4.135103 4.173869 2.614403 4.237827 15 H 3.584391 4.144923 2.681459 4.149485 2.665791 16 H 2.847450 2.996768 2.555531 3.532899 3.158698 6 7 8 9 10 6 H 0.000000 7 H 4.260218 0.000000 8 H 3.768105 1.809359 0.000000 9 C 3.584483 3.587393 2.891378 0.000000 10 H 4.145077 4.134926 3.029113 1.076005 0.000000 11 C 4.149735 2.614186 2.546676 1.401305 2.126500 12 C 2.681457 4.173519 3.589231 1.360643 2.098823 13 H 4.263233 2.699485 3.228738 2.138965 3.063770 14 H 5.098527 2.789801 2.699747 2.143812 2.442603 15 H 2.811814 5.098233 4.263024 2.122389 2.431362 16 H 2.665872 4.237519 4.087507 2.119352 3.054515 11 12 13 14 15 11 C 0.000000 12 C 2.420292 0.000000 13 H 1.073764 2.707701 0.000000 14 H 1.074467 3.377678 1.809342 0.000000 15 H 3.393347 1.073576 3.768108 4.260197 0.000000 16 H 2.704031 1.071757 2.551536 3.756364 1.815981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.452260 -0.009136 0.311897 2 1 0 1.811730 -0.000653 1.326046 3 6 0 1.130481 -1.204770 -0.252270 4 6 0 1.069549 1.214732 -0.253158 5 1 0 0.901619 -1.274019 -1.297018 6 1 0 1.387877 -2.128976 0.229568 7 1 0 1.377155 2.131207 0.215858 8 1 0 0.933897 1.277235 -1.316472 9 6 0 -1.452203 -0.010188 -0.311916 10 1 0 -1.811806 -0.002043 -1.326020 11 6 0 -1.070576 1.214041 0.253132 12 6 0 -1.129454 -1.205535 0.252291 13 1 0 -0.934921 1.276675 1.316449 14 1 0 -1.379041 2.130220 -0.215849 15 1 0 -1.386213 -2.129949 -0.229475 16 1 0 -0.900639 -1.274557 1.297060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5480665 3.5468192 2.2808296 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 226.3275222981 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614069321 A.U. after 8 cycles Convg = 0.6517D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000622 -0.000226334 -0.000014529 2 1 -0.000009874 0.000006013 -0.000001695 3 6 -0.000345989 0.000181995 0.000140360 4 6 -0.027974354 0.000161053 0.006551728 5 1 -0.000023598 0.000010963 0.000007171 6 1 -0.000005640 -0.000013111 0.000013629 7 1 -0.000036324 -0.000108461 -0.000084151 8 1 0.000021456 -0.000002120 0.000101240 9 6 -0.000021314 -0.000217474 0.000029692 10 1 0.000017536 0.000009338 -0.000001197 11 6 0.027988547 0.000130537 -0.006545253 12 6 0.000328033 0.000176149 -0.000136083 13 1 -0.000024499 -0.000006452 -0.000108695 14 1 0.000044298 -0.000094695 0.000070818 15 1 0.000009097 -0.000018137 -0.000017967 16 1 0.000033248 0.000010735 -0.000005066 ------------------------------------------------------------------- Cartesian Forces: Max 0.027988547 RMS 0.005866970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008750887 RMS 0.001979364 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.03364 0.00045 0.01619 0.01787 0.01943 Eigenvalues --- 0.01959 0.01972 0.01999 0.02237 0.02258 Eigenvalues --- 0.02388 0.02434 0.02485 0.02521 0.02582 Eigenvalues --- 0.02825 0.11188 0.13742 0.14204 0.15030 Eigenvalues --- 0.15219 0.15458 0.15512 0.15765 0.15767 Eigenvalues --- 0.15821 0.16144 0.19254 0.32695 0.33293 Eigenvalues --- 0.34072 0.34081 0.34373 0.35183 0.36182 Eigenvalues --- 0.36476 0.36481 0.36801 0.41720 0.43061 Eigenvalues --- 0.47218 0.493601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00024 0.08724 -0.11447 0.16216 -0.14135 R6 R7 R8 R9 R10 1 0.03625 -0.00234 0.00349 -0.14133 -0.33722 R11 R12 R13 R14 R15 1 -0.22339 -0.08623 -0.00710 -0.00271 0.16209 R16 R17 R18 R19 R20 1 0.40872 0.12227 0.22949 0.03626 -0.08623 R21 R22 R23 R24 R25 1 -0.22341 0.22935 0.12227 -0.00024 -0.11447 R26 R27 R28 R29 R30 1 0.08725 -0.00271 -0.00710 0.00349 -0.00234 A1 A2 A3 A4 A5 1 -0.01160 0.01173 0.00036 -0.03090 -0.03097 A6 A7 A8 A9 A10 1 -0.00855 0.06160 0.05605 0.02627 0.01171 A11 A12 A13 A14 A15 1 -0.01160 0.00039 0.05604 0.06158 0.02629 A16 A17 A18 D1 D2 1 -0.03101 -0.03091 -0.00856 0.10504 -0.14363 D3 D4 D5 D6 D7 1 0.10117 -0.14750 -0.16576 0.13761 -0.16502 D8 D9 D10 D11 D12 1 0.13834 0.13759 -0.16574 0.13837 -0.16496 D13 D14 D15 D16 1 -0.14363 0.10506 -0.14754 0.10114 RFO step: Lambda0=3.614166102D-03 Lambda=-8.60291053D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.01693704 RMS(Int)= 0.00044027 Iteration 2 RMS(Cart)= 0.00032491 RMS(Int)= 0.00031803 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00031803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00000 0.00000 -0.00121 -0.00121 2.03215 R2 2.57115 0.00062 0.00000 0.00827 0.00825 2.57940 R3 2.64764 0.00249 0.00000 -0.01112 -0.01117 2.63647 R4 5.30009 -0.00379 0.00000 -0.02659 -0.02643 5.27367 R5 5.37839 -0.00047 0.00000 -0.06433 -0.06453 5.31385 R6 5.38102 -0.00067 0.00000 -0.01645 -0.01626 5.36476 R7 2.02532 0.00014 0.00000 -0.00175 -0.00176 2.02356 R8 2.02884 -0.00034 0.00000 -0.00009 -0.00012 2.02872 R9 5.37861 -0.00048 0.00000 -0.06443 -0.06463 5.31397 R10 4.37577 0.00001 0.00000 -0.13429 -0.13437 4.24140 R11 5.06710 0.00064 0.00000 -0.09785 -0.09779 4.96931 R12 4.82924 -0.00002 0.00000 -0.06385 -0.06392 4.76533 R13 2.03013 0.00201 0.00000 0.00137 0.00141 2.03154 R14 2.02879 0.00180 0.00000 0.00067 0.00069 2.02947 R15 5.29969 -0.00377 0.00000 -0.02640 -0.02624 5.27345 R16 4.15741 -0.00878 0.00000 -0.05019 -0.05020 4.10721 R17 4.81307 -0.00348 0.00000 -0.05504 -0.05507 4.75800 R18 4.94113 -0.00361 0.00000 -0.03760 -0.03766 4.90347 R19 5.38108 -0.00068 0.00000 -0.01648 -0.01629 5.36480 R20 4.82908 -0.00001 0.00000 -0.06379 -0.06385 4.76523 R21 5.06710 0.00063 0.00000 -0.09788 -0.09783 4.96927 R22 4.94072 -0.00360 0.00000 -0.03744 -0.03751 4.90322 R23 4.81313 -0.00348 0.00000 -0.05504 -0.05507 4.75806 R24 2.03335 0.00000 0.00000 -0.00121 -0.00121 2.03215 R25 2.64767 0.00247 0.00000 -0.01113 -0.01119 2.63648 R26 2.57114 0.00063 0.00000 0.00827 0.00826 2.57940 R27 2.02881 0.00179 0.00000 0.00067 0.00068 2.02949 R28 2.03010 0.00204 0.00000 0.00139 0.00143 2.03152 R29 2.02883 -0.00033 0.00000 -0.00009 -0.00012 2.02871 R30 2.02531 0.00014 0.00000 -0.00174 -0.00175 2.02356 A1 2.06771 0.00009 0.00000 0.00056 0.00036 2.06807 A2 2.05378 -0.00005 0.00000 0.00502 0.00481 2.05859 A3 2.13613 -0.00015 0.00000 -0.01396 -0.01427 2.12187 A4 2.10764 0.00016 0.00000 -0.00822 -0.00923 2.09842 A5 2.11024 0.00007 0.00000 -0.01140 -0.01227 2.09797 A6 2.01874 -0.00023 0.00000 -0.00313 -0.00409 2.01465 A7 2.08402 -0.00157 0.00000 -0.00428 -0.00433 2.07968 A8 2.07700 -0.00132 0.00000 -0.00272 -0.00276 2.07424 A9 2.00284 0.00030 0.00000 0.00131 0.00129 2.00413 A10 2.05380 -0.00005 0.00000 0.00501 0.00480 2.05861 A11 2.06772 0.00009 0.00000 0.00056 0.00036 2.06808 A12 2.13615 -0.00015 0.00000 -0.01396 -0.01427 2.12188 A13 2.07701 -0.00132 0.00000 -0.00273 -0.00277 2.07425 A14 2.08402 -0.00157 0.00000 -0.00428 -0.00433 2.07969 A15 2.00283 0.00031 0.00000 0.00132 0.00129 2.00412 A16 2.11021 0.00007 0.00000 -0.01140 -0.01226 2.09795 A17 2.10762 0.00016 0.00000 -0.00822 -0.00922 2.09840 A18 2.01872 -0.00023 0.00000 -0.00312 -0.00409 2.01463 D1 -2.99061 0.00025 0.00000 0.03365 0.03344 -2.95717 D2 -0.18608 0.00022 0.00000 -0.04676 -0.04649 -0.23257 D3 0.39773 0.00079 0.00000 0.07261 0.07228 0.47001 D4 -3.08093 0.00076 0.00000 -0.00780 -0.00766 -3.08858 D5 0.27907 0.00285 0.00000 0.01360 0.01363 0.29270 D6 2.88912 -0.00237 0.00000 0.00230 0.00227 2.89139 D7 -3.10740 0.00233 0.00000 -0.02563 -0.02558 -3.13299 D8 -0.49735 -0.00289 0.00000 -0.03693 -0.03694 -0.53429 D9 2.88904 -0.00237 0.00000 0.00232 0.00229 2.89133 D10 0.27900 0.00285 0.00000 0.01361 0.01364 0.29264 D11 -0.49721 -0.00290 0.00000 -0.03698 -0.03699 -0.53420 D12 -3.10725 0.00232 0.00000 -0.02569 -0.02564 -3.13289 D13 -0.18607 0.00022 0.00000 -0.04675 -0.04649 -0.23255 D14 -2.99036 0.00024 0.00000 0.03358 0.03337 -2.95699 D15 -3.08114 0.00077 0.00000 -0.00772 -0.00758 -3.08872 D16 0.39776 0.00079 0.00000 0.07260 0.07227 0.47003 Item Value Threshold Converged? Maximum Force 0.008784 0.000450 NO RMS Force 0.001987 0.000300 NO Maximum Displacement 0.067282 0.001800 NO RMS Displacement 0.016976 0.001200 NO Predicted change in Energy=-1.604434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451715 -0.007816 0.312647 2 1 0 1.810591 -0.004957 1.326359 3 6 0 1.094873 -1.199879 -0.248396 4 6 0 1.058221 1.208949 -0.245128 5 1 0 0.896346 -1.263446 -1.298732 6 1 0 1.368420 -2.123370 0.225785 7 1 0 1.368006 2.125002 0.224559 8 1 0 0.921202 1.271279 -1.308477 9 6 0 -1.451692 -0.008906 -0.312650 10 1 0 -1.810673 -0.006373 -1.326326 11 6 0 -1.059211 1.208208 0.245097 12 6 0 -1.093902 -1.200664 0.248430 13 1 0 -0.922196 1.270673 1.308446 14 1 0 -1.369803 2.123983 -0.224577 15 1 0 -1.366799 -2.124374 -0.225690 16 1 0 -0.895384 -1.264032 1.298777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075366 0.000000 3 C 1.364961 2.102367 0.000000 4 C 1.395159 2.123488 2.409109 0.000000 5 H 2.116975 3.051351 1.070821 2.692401 0.000000 6 H 2.118974 2.427849 1.073551 3.379694 1.812864 7 H 2.136277 2.438559 3.369439 1.075047 3.744924 8 H 2.132035 3.059764 2.694542 1.073951 2.534866 9 C 2.969978 3.650871 2.812034 2.790590 2.838927 10 H 3.650947 4.488909 3.320932 3.297961 2.984786 11 C 2.790704 3.297979 3.268409 2.173439 3.509513 12 C 2.811969 3.320802 2.244453 3.268251 2.521653 13 H 2.874300 3.015904 3.549078 2.517827 4.065247 14 H 3.576890 4.129491 4.138025 2.594804 4.214726 15 H 3.565619 4.122692 2.629645 4.122153 2.648479 16 H 2.838908 2.984682 2.521702 3.509394 3.155527 6 7 8 9 10 6 H 0.000000 7 H 4.248372 0.000000 8 H 3.752014 1.810711 0.000000 9 C 3.565656 3.576710 2.874225 0.000000 10 H 4.122786 4.129407 3.015934 1.075366 0.000000 11 C 4.122279 2.594671 2.517858 1.395167 2.123505 12 C 2.629625 4.137827 3.548958 1.364959 2.102368 13 H 4.235399 2.673895 3.201000 2.132052 3.059782 14 H 5.073529 2.774405 2.674070 2.136277 2.438572 15 H 2.772229 5.073370 4.235309 2.118956 2.427829 16 H 2.648506 4.214549 4.065164 2.116960 3.051333 11 12 13 14 15 11 C 0.000000 12 C 2.409124 0.000000 13 H 1.073959 2.694555 0.000000 14 H 1.075037 3.369441 1.810704 0.000000 15 H 3.379697 1.073547 3.752012 4.248358 0.000000 16 H 2.692406 1.070820 2.534865 3.744906 1.812849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.453688 -0.008140 0.303358 2 1 0 1.819038 -0.005346 1.314755 3 6 0 1.093070 -1.200140 -0.255400 4 6 0 1.056838 1.208695 -0.251884 5 1 0 0.887822 -1.263667 -1.304445 6 1 0 1.369490 -2.123679 0.217018 7 1 0 1.369771 2.124693 0.215818 8 1 0 0.913035 1.271054 -1.314335 9 6 0 -1.453657 -0.008745 -0.303366 10 1 0 -1.819110 -0.006146 -1.314727 11 6 0 -1.057417 1.208300 0.251867 12 6 0 -1.092484 -1.200566 0.255408 13 1 0 -0.913596 1.270736 1.314319 14 1 0 -1.370854 2.124129 -0.215806 15 1 0 -1.368559 -2.124228 -0.216962 16 1 0 -0.887266 -1.263973 1.304465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5874550 3.6207264 2.3181409 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 227.5062351482 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615299554 A.U. after 11 cycles Convg = 0.5383D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003424265 0.002002360 0.001339283 2 1 0.000438778 0.000060030 0.000288480 3 6 -0.000431773 -0.003271338 0.000162376 4 6 -0.020243550 0.001734190 0.004408659 5 1 -0.000911959 -0.000368920 -0.000894734 6 1 -0.000600887 -0.000863458 -0.000176406 7 1 -0.000771025 0.000222179 -0.000557023 8 1 -0.000258729 0.000486641 0.000312645 9 6 0.003408743 0.002009656 -0.001331494 10 1 -0.000433390 0.000061402 -0.000290181 11 6 0.020250509 0.001721445 -0.004403502 12 6 0.000423089 -0.003273104 -0.000158343 13 1 0.000256018 0.000484462 -0.000318081 14 1 0.000775981 0.000229652 0.000549688 15 1 0.000603908 -0.000866794 0.000173209 16 1 0.000918552 -0.000368402 0.000895424 ------------------------------------------------------------------- Cartesian Forces: Max 0.020250509 RMS 0.004403068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006948191 RMS 0.001938800 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03507 0.00337 0.01616 0.01791 0.01947 Eigenvalues --- 0.01976 0.01979 0.02007 0.02277 0.02336 Eigenvalues --- 0.02414 0.02453 0.02570 0.02612 0.02759 Eigenvalues --- 0.02965 0.10864 0.13920 0.14099 0.14851 Eigenvalues --- 0.15163 0.15370 0.15466 0.15687 0.15747 Eigenvalues --- 0.15785 0.16119 0.19242 0.32637 0.33183 Eigenvalues --- 0.33880 0.34018 0.34300 0.35146 0.36138 Eigenvalues --- 0.36475 0.36481 0.36773 0.41783 0.43055 Eigenvalues --- 0.47394 0.493121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00074 0.09622 -0.10939 0.13941 -0.16057 R6 R7 R8 R9 R10 1 0.02927 0.00078 0.00513 -0.16054 -0.35337 R11 R12 R13 R14 R15 1 -0.24257 -0.09647 -0.00673 -0.00383 0.13929 R16 R17 R18 R19 R20 1 0.39573 0.11898 0.20994 0.02928 -0.09648 R21 R22 R23 R24 R25 1 -0.24258 0.20978 0.11897 0.00074 -0.10937 R26 R27 R28 R29 R30 1 0.09622 -0.00383 -0.00674 0.00513 0.00077 A1 A2 A3 A4 A5 1 -0.01390 0.00780 0.00860 -0.03640 -0.03056 A6 A7 A8 A9 A10 1 -0.01814 0.06619 0.06040 0.02413 0.00778 A11 A12 A13 A14 A15 1 -0.01390 0.00863 0.06039 0.06617 0.02414 A16 A17 A18 D1 D2 1 -0.03059 -0.03641 -0.01815 0.10331 -0.13519 D3 D4 D5 D6 D7 1 0.09209 -0.14642 -0.16906 0.13848 -0.16131 D8 D9 D10 D11 D12 1 0.14623 0.13846 -0.16904 0.14626 -0.16124 D13 D14 D15 D16 1 -0.13520 0.10333 -0.14646 0.09206 RFO step: Lambda0=1.556083272D-03 Lambda=-6.58984696D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.02256204 RMS(Int)= 0.00019129 Iteration 2 RMS(Cart)= 0.00017389 RMS(Int)= 0.00007618 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03215 0.00042 0.00000 0.00026 0.00026 2.03240 R2 2.57940 0.00459 0.00000 0.01632 0.01630 2.59570 R3 2.63647 0.00407 0.00000 -0.00143 -0.00144 2.63503 R4 5.27367 -0.00353 0.00000 -0.06881 -0.06879 5.20488 R5 5.31385 -0.00090 0.00000 -0.08339 -0.08337 5.23048 R6 5.36476 0.00018 0.00000 -0.02757 -0.02755 5.33721 R7 2.02356 0.00110 0.00000 0.00208 0.00207 2.02562 R8 2.02872 0.00066 0.00000 0.00204 0.00203 2.03075 R9 5.31397 -0.00090 0.00000 -0.08344 -0.08341 5.23057 R10 4.24140 -0.00103 0.00000 -0.12107 -0.12121 4.12020 R11 4.96931 -0.00027 0.00000 -0.10493 -0.10491 4.86440 R12 4.76533 -0.00016 0.00000 -0.06075 -0.06073 4.70460 R13 2.03154 0.00152 0.00000 0.00143 0.00143 2.03297 R14 2.02947 0.00107 0.00000 -0.00078 -0.00078 2.02869 R15 5.27345 -0.00352 0.00000 -0.06876 -0.06873 5.20472 R16 4.10721 -0.00695 0.00000 -0.06060 -0.06067 4.04654 R17 4.75800 -0.00258 0.00000 -0.04143 -0.04142 4.71658 R18 4.90347 -0.00319 0.00000 -0.06606 -0.06606 4.83741 R19 5.36480 0.00018 0.00000 -0.02758 -0.02756 5.33723 R20 4.76523 -0.00015 0.00000 -0.06072 -0.06070 4.70454 R21 4.96927 -0.00027 0.00000 -0.10491 -0.10490 4.86438 R22 4.90322 -0.00318 0.00000 -0.06599 -0.06598 4.83724 R23 4.75806 -0.00258 0.00000 -0.04146 -0.04145 4.71661 R24 2.03215 0.00042 0.00000 0.00026 0.00026 2.03240 R25 2.63648 0.00406 0.00000 -0.00143 -0.00144 2.63504 R26 2.57940 0.00459 0.00000 0.01633 0.01630 2.59570 R27 2.02949 0.00106 0.00000 -0.00078 -0.00079 2.02870 R28 2.03152 0.00154 0.00000 0.00143 0.00143 2.03296 R29 2.02871 0.00066 0.00000 0.00204 0.00203 2.03074 R30 2.02356 0.00110 0.00000 0.00208 0.00207 2.02562 A1 2.06807 -0.00094 0.00000 -0.00281 -0.00282 2.06525 A2 2.05859 -0.00101 0.00000 -0.00030 -0.00032 2.05827 A3 2.12187 0.00217 0.00000 0.00065 0.00063 2.12250 A4 2.09842 0.00015 0.00000 -0.00428 -0.00450 2.09392 A5 2.09797 0.00095 0.00000 -0.00252 -0.00274 2.09523 A6 2.01465 -0.00068 0.00000 -0.00745 -0.00769 2.00695 A7 2.07968 -0.00043 0.00000 0.00300 0.00299 2.08267 A8 2.07424 -0.00058 0.00000 0.00289 0.00289 2.07713 A9 2.00413 -0.00061 0.00000 -0.00240 -0.00241 2.00172 A10 2.05861 -0.00101 0.00000 -0.00031 -0.00032 2.05828 A11 2.06808 -0.00094 0.00000 -0.00281 -0.00282 2.06525 A12 2.12188 0.00216 0.00000 0.00064 0.00063 2.12251 A13 2.07425 -0.00058 0.00000 0.00289 0.00289 2.07713 A14 2.07969 -0.00043 0.00000 0.00299 0.00299 2.08267 A15 2.00412 -0.00060 0.00000 -0.00239 -0.00240 2.00171 A16 2.09795 0.00095 0.00000 -0.00252 -0.00273 2.09522 A17 2.09840 0.00015 0.00000 -0.00427 -0.00449 2.09391 A18 2.01463 -0.00068 0.00000 -0.00745 -0.00769 2.00694 D1 -2.95717 -0.00036 0.00000 0.02372 0.02365 -2.93351 D2 -0.23257 0.00063 0.00000 -0.01726 -0.01719 -0.24976 D3 0.47001 -0.00106 0.00000 0.03372 0.03363 0.50364 D4 -3.08858 -0.00007 0.00000 -0.00726 -0.00721 -3.09580 D5 0.29270 0.00143 0.00000 -0.00053 -0.00054 0.29216 D6 2.89139 -0.00198 0.00000 0.00570 0.00570 2.89710 D7 -3.13299 0.00213 0.00000 -0.01087 -0.01087 3.13933 D8 -0.53429 -0.00127 0.00000 -0.00464 -0.00463 -0.53892 D9 2.89133 -0.00198 0.00000 0.00572 0.00572 2.89705 D10 0.29264 0.00143 0.00000 -0.00051 -0.00052 0.29212 D11 -0.53420 -0.00128 0.00000 -0.00466 -0.00465 -0.53886 D12 -3.13289 0.00213 0.00000 -0.01090 -0.01090 3.13940 D13 -0.23255 0.00063 0.00000 -0.01726 -0.01720 -0.24975 D14 -2.95699 -0.00037 0.00000 0.02366 0.02359 -2.93340 D15 -3.08872 -0.00006 0.00000 -0.00722 -0.00718 -3.09589 D16 0.47003 -0.00106 0.00000 0.03370 0.03361 0.50364 Item Value Threshold Converged? Maximum Force 0.006948 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.060210 0.001800 NO RMS Displacement 0.022549 0.001200 NO Predicted change in Energy=-1.795880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430166 -0.003515 0.311686 2 1 0 1.784506 0.002206 1.327125 3 6 0 1.063011 -1.204909 -0.243818 4 6 0 1.040365 1.211349 -0.250901 5 1 0 0.890229 -1.276335 -1.299301 6 1 0 1.341802 -2.126233 0.233945 7 1 0 1.347042 2.130767 0.215973 8 1 0 0.902283 1.272422 -1.313768 9 6 0 -1.430160 -0.004599 -0.311686 10 1 0 -1.784572 0.000803 -1.327101 11 6 0 -1.041352 1.210604 0.250873 12 6 0 -1.062062 -1.205683 0.243860 13 1 0 -0.903290 1.271816 1.313739 14 1 0 -1.348807 2.129752 -0.216003 15 1 0 -1.340185 -2.127233 -0.233852 16 1 0 -0.889263 -1.276935 1.299351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075502 0.000000 3 C 1.373585 2.108446 0.000000 4 C 1.394397 2.122719 2.416375 0.000000 5 H 2.122942 3.054916 1.071914 2.703749 0.000000 6 H 2.125977 2.433368 1.074625 3.386058 1.810273 7 H 2.138044 2.440656 3.379174 1.075803 3.756738 8 H 2.132786 3.060405 2.703294 1.073538 2.548827 9 C 2.927466 3.608299 2.767896 2.754217 2.824341 10 H 3.608349 4.447835 3.276579 3.256362 2.964189 11 C 2.754303 3.256381 3.241568 2.141336 3.509831 12 C 2.767853 3.276494 2.180314 3.241455 2.489534 13 H 2.841760 2.972598 3.525123 2.495906 4.066665 14 H 3.542877 4.089663 4.115532 2.559848 4.217612 15 H 3.533077 4.090826 2.574127 4.100419 2.614184 16 H 2.824329 2.964121 2.489565 3.509743 3.149538 6 7 8 9 10 6 H 0.000000 7 H 4.257041 0.000000 8 H 3.760245 1.809607 0.000000 9 C 3.533103 3.542748 2.841696 0.000000 10 H 4.090888 4.089601 2.972605 1.075502 0.000000 11 C 4.100511 2.559755 2.495924 1.394404 2.122733 12 C 2.574116 4.115394 3.525034 1.373583 2.108446 13 H 4.213446 2.647052 3.188085 2.132799 3.060419 14 H 5.055219 2.730239 2.647169 2.138043 2.440667 15 H 2.722479 5.055106 4.213375 2.125966 2.433354 16 H 2.614202 4.217487 4.066601 2.122934 3.054904 11 12 13 14 15 11 C 0.000000 12 C 2.416386 0.000000 13 H 1.073542 2.703304 0.000000 14 H 1.075795 3.379175 1.809599 0.000000 15 H 3.386062 1.074623 3.760246 4.257031 0.000000 16 H 2.703754 1.071913 2.548830 3.756726 1.810263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.432241 -0.004212 0.302047 2 1 0 1.793410 0.001440 1.315077 3 6 0 1.061147 -1.205537 -0.250982 4 6 0 1.038871 1.210725 -0.257893 5 1 0 0.881251 -1.276923 -1.305279 6 1 0 1.342988 -2.126913 0.224886 7 1 0 1.348844 2.130086 0.206913 8 1 0 0.893648 1.271832 -1.319806 9 6 0 -1.432217 -0.004794 -0.302056 10 1 0 -1.793456 0.000678 -1.315062 11 6 0 -1.039420 1.210336 0.257882 12 6 0 -1.060596 -1.205947 0.250990 13 1 0 -0.894196 1.271515 1.319796 14 1 0 -1.349852 2.129542 -0.206906 15 1 0 -1.342087 -2.127445 -0.224846 16 1 0 -0.880708 -1.277238 1.305294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622185 3.7425664 2.3615321 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 228.5316980261 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616881746 A.U. after 11 cycles Convg = 0.3877D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000799166 0.002206906 -0.000933326 2 1 0.000272659 0.000034464 0.000220638 3 6 -0.001894906 -0.000418036 0.001569995 4 6 -0.014496807 -0.001551536 0.005953901 5 1 -0.000628420 -0.000064931 -0.000530030 6 1 -0.000164793 -0.000025271 -0.000151086 7 1 -0.000403359 -0.000483676 -0.000505977 8 1 -0.000515595 0.000303716 0.000013783 9 6 0.000787461 0.002210536 0.000940558 10 1 -0.000269004 0.000035728 -0.000221774 11 6 0.014504034 -0.001562182 -0.005951516 12 6 0.001887585 -0.000418963 -0.001568657 13 1 0.000514012 0.000302251 -0.000016872 14 1 0.000407329 -0.000477815 0.000500392 15 1 0.000166472 -0.000026980 0.000149192 16 1 0.000632499 -0.000064211 0.000530778 ------------------------------------------------------------------- Cartesian Forces: Max 0.014504034 RMS 0.003307719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004472963 RMS 0.001126669 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03543 0.00281 0.01616 0.01819 0.01948 Eigenvalues --- 0.01978 0.02003 0.02034 0.02279 0.02369 Eigenvalues --- 0.02437 0.02459 0.02586 0.02642 0.02867 Eigenvalues --- 0.02962 0.10799 0.13999 0.14021 0.14823 Eigenvalues --- 0.15166 0.15363 0.15489 0.15669 0.15735 Eigenvalues --- 0.15784 0.16110 0.19279 0.32572 0.33048 Eigenvalues --- 0.33626 0.33896 0.34206 0.35072 0.36105 Eigenvalues --- 0.36472 0.36481 0.36724 0.41917 0.43008 Eigenvalues --- 0.47315 0.492441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00083 0.09335 -0.11600 0.14772 -0.15545 R6 R7 R8 R9 R10 1 0.02491 0.00192 0.00424 -0.15542 -0.36120 R11 R12 R13 R14 R15 1 -0.24163 -0.10643 -0.00819 -0.00193 0.14762 R16 R17 R18 R19 R20 1 0.38932 0.10103 0.21354 0.02493 -0.10643 R21 R22 R23 R24 R25 1 -0.24164 0.21339 0.10102 0.00084 -0.11599 R26 R27 R28 R29 R30 1 0.09335 -0.00192 -0.00820 0.00424 0.00192 A1 A2 A3 A4 A5 1 -0.01192 0.00971 0.00301 -0.04093 -0.03571 A6 A7 A8 A9 A10 1 -0.02077 0.06364 0.05773 0.02287 0.00969 A11 A12 A13 A14 A15 1 -0.01192 0.00304 0.05772 0.06362 0.02288 A16 A17 A18 D1 D2 1 -0.03574 -0.04093 -0.02077 0.10646 -0.14032 D3 D4 D5 D6 D7 1 0.10181 -0.14497 -0.16544 0.13424 -0.16432 D8 D9 D10 D11 D12 1 0.13536 0.13423 -0.16542 0.13539 -0.16426 D13 D14 D15 D16 1 -0.14032 0.10647 -0.14501 0.10179 RFO step: Lambda0=6.349665460D-04 Lambda=-5.02496993D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.01804303 RMS(Int)= 0.00024703 Iteration 2 RMS(Cart)= 0.00020341 RMS(Int)= 0.00015367 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03240 0.00030 0.00000 0.00027 0.00027 2.03267 R2 2.59570 0.00096 0.00000 0.00765 0.00763 2.60333 R3 2.63503 -0.00066 0.00000 -0.00842 -0.00842 2.62661 R4 5.20488 -0.00223 0.00000 -0.03676 -0.03673 5.16815 R5 5.23048 -0.00018 0.00000 -0.05414 -0.05425 5.17623 R6 5.33721 -0.00053 0.00000 -0.03468 -0.03455 5.30266 R7 2.02562 0.00102 0.00000 0.00297 0.00295 2.02857 R8 2.03075 -0.00013 0.00000 0.00062 0.00060 2.03135 R9 5.23057 -0.00018 0.00000 -0.05415 -0.05427 5.17630 R10 4.12020 -0.00067 0.00000 -0.11600 -0.11607 4.00413 R11 4.86440 0.00007 0.00000 -0.07935 -0.07931 4.78509 R12 4.70460 -0.00055 0.00000 -0.08210 -0.08212 4.62247 R13 2.03297 0.00029 0.00000 -0.00100 -0.00100 2.03198 R14 2.02869 0.00151 0.00000 0.00184 0.00187 2.03056 R15 5.20472 -0.00223 0.00000 -0.03673 -0.03670 5.16802 R16 4.04654 -0.00447 0.00000 -0.07684 -0.07677 3.96977 R17 4.71658 -0.00275 0.00000 -0.08732 -0.08737 4.62921 R18 4.83741 -0.00183 0.00000 -0.05139 -0.05140 4.78601 R19 5.33723 -0.00053 0.00000 -0.03467 -0.03455 5.30268 R20 4.70454 -0.00054 0.00000 -0.08208 -0.08211 4.62243 R21 4.86438 0.00007 0.00000 -0.07934 -0.07930 4.78508 R22 4.83724 -0.00183 0.00000 -0.05135 -0.05136 4.78587 R23 4.71661 -0.00275 0.00000 -0.08733 -0.08737 4.62924 R24 2.03240 0.00030 0.00000 0.00027 0.00027 2.03267 R25 2.63504 -0.00067 0.00000 -0.00843 -0.00842 2.62662 R26 2.59570 0.00096 0.00000 0.00765 0.00763 2.60333 R27 2.02870 0.00150 0.00000 0.00184 0.00186 2.03056 R28 2.03296 0.00030 0.00000 -0.00100 -0.00099 2.03197 R29 2.03074 -0.00012 0.00000 0.00062 0.00060 2.03135 R30 2.02562 0.00102 0.00000 0.00297 0.00295 2.02857 A1 2.06525 0.00002 0.00000 0.00021 0.00012 2.06537 A2 2.05827 -0.00005 0.00000 0.00235 0.00228 2.06055 A3 2.12250 -0.00004 0.00000 -0.00935 -0.00953 2.11297 A4 2.09392 0.00005 0.00000 -0.00708 -0.00754 2.08638 A5 2.09523 0.00018 0.00000 -0.00761 -0.00799 2.08725 A6 2.00695 -0.00028 0.00000 -0.00668 -0.00713 1.99982 A7 2.08267 -0.00052 0.00000 -0.00311 -0.00318 2.07949 A8 2.07713 -0.00059 0.00000 -0.00245 -0.00253 2.07460 A9 2.00172 -0.00022 0.00000 -0.00417 -0.00424 1.99748 A10 2.05828 -0.00006 0.00000 0.00235 0.00228 2.06056 A11 2.06525 0.00002 0.00000 0.00021 0.00012 2.06538 A12 2.12251 -0.00004 0.00000 -0.00935 -0.00953 2.11298 A13 2.07713 -0.00059 0.00000 -0.00245 -0.00254 2.07460 A14 2.08267 -0.00052 0.00000 -0.00311 -0.00318 2.07950 A15 2.00171 -0.00022 0.00000 -0.00417 -0.00424 1.99748 A16 2.09522 0.00018 0.00000 -0.00760 -0.00798 2.08723 A17 2.09391 0.00006 0.00000 -0.00708 -0.00754 2.08637 A18 2.00694 -0.00028 0.00000 -0.00668 -0.00713 1.99981 D1 -2.93351 0.00020 0.00000 0.02800 0.02785 -2.90566 D2 -0.24976 0.00000 0.00000 -0.02666 -0.02652 -0.27628 D3 0.50364 0.00049 0.00000 0.05390 0.05371 0.55734 D4 -3.09580 0.00030 0.00000 -0.00076 -0.00066 -3.09646 D5 0.29216 0.00131 0.00000 0.01143 0.01142 0.30358 D6 2.89710 -0.00145 0.00000 -0.00959 -0.00961 2.88749 D7 3.13933 0.00103 0.00000 -0.01471 -0.01471 3.12462 D8 -0.53892 -0.00173 0.00000 -0.03572 -0.03574 -0.57466 D9 2.89705 -0.00145 0.00000 -0.00958 -0.00960 2.88745 D10 0.29212 0.00131 0.00000 0.01143 0.01142 0.30354 D11 -0.53886 -0.00173 0.00000 -0.03574 -0.03575 -0.57461 D12 3.13940 0.00103 0.00000 -0.01472 -0.01473 3.12467 D13 -0.24975 0.00001 0.00000 -0.02666 -0.02652 -0.27627 D14 -2.93340 0.00019 0.00000 0.02798 0.02782 -2.90557 D15 -3.09589 0.00030 0.00000 -0.00074 -0.00064 -3.09653 D16 0.50364 0.00049 0.00000 0.05390 0.05370 0.55734 Item Value Threshold Converged? Maximum Force 0.004473 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.055715 0.001800 NO RMS Displacement 0.018069 0.001200 NO Predicted change in Energy=-1.556759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428099 -0.002124 0.315027 2 1 0 1.793030 0.000276 1.326871 3 6 0 1.033528 -1.201992 -0.234954 4 6 0 1.022839 1.207525 -0.236747 5 1 0 0.875168 -1.271987 -1.294374 6 1 0 1.326327 -2.123237 0.235237 7 1 0 1.336131 2.125731 0.226894 8 1 0 0.882681 1.271544 -1.300167 9 6 0 -1.428101 -0.003210 -0.315025 10 1 0 -1.793086 -0.001136 -1.326850 11 6 0 -1.023822 1.206784 0.236720 12 6 0 -1.032593 -1.202749 0.234999 13 1 0 -0.883693 1.270944 1.300139 14 1 0 -1.337875 2.124720 -0.226929 15 1 0 -1.324712 -2.124232 -0.235145 16 1 0 -0.874207 -1.272580 1.294425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.377624 2.112248 0.000000 4 C 1.389943 2.120271 2.409541 0.000000 5 H 2.123313 3.054841 1.073475 2.699697 0.000000 6 H 2.125051 2.432855 1.074943 3.377698 1.807729 7 H 2.131665 2.436445 3.373220 1.075276 3.751165 8 H 2.128043 3.057154 2.697372 1.074526 2.543549 9 C 2.924866 3.615456 2.739180 2.734797 2.806059 10 H 3.615493 4.461218 3.259454 3.252479 2.955621 11 C 2.734868 3.252499 3.202713 2.100712 3.477746 12 C 2.739144 3.259387 2.118894 3.202618 2.446084 13 H 2.817007 2.963134 3.485349 2.449675 4.036284 14 H 3.530976 4.090247 4.085417 2.532649 4.192209 15 H 3.519091 4.083350 2.532158 4.075733 2.586071 16 H 2.806045 2.955566 2.446106 3.477670 3.124451 6 7 8 9 10 6 H 0.000000 7 H 4.248987 0.000000 8 H 3.752177 1.807531 0.000000 9 C 3.519116 3.530870 2.816952 0.000000 10 H 4.083401 4.090193 2.963133 1.075643 0.000000 11 C 4.075812 2.532575 2.449688 1.389946 2.120281 12 C 2.532154 4.085303 3.485274 1.377623 2.112248 13 H 4.187919 2.609623 3.143513 2.128051 3.057164 14 H 5.035544 2.712243 2.609716 2.131663 2.436454 15 H 2.692447 5.035449 4.187858 2.125042 2.432843 16 H 2.586087 4.192104 4.036228 2.123306 3.054831 11 12 13 14 15 11 C 0.000000 12 C 2.409550 0.000000 13 H 1.074529 2.697378 0.000000 14 H 1.075270 3.373221 1.807526 0.000000 15 H 3.377700 1.074942 3.752174 4.248980 0.000000 16 H 2.699698 1.073474 2.543548 3.751153 1.807720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.433783 -0.002937 0.288103 2 1 0 1.817684 -0.000610 1.292903 3 6 0 1.028720 -1.202730 -0.254364 4 6 0 1.018434 1.206789 -0.255946 5 1 0 0.850447 -1.272688 -1.310618 6 1 0 1.330146 -2.124031 0.210232 7 1 0 1.340557 2.124935 0.201724 8 1 0 0.858308 1.270842 -1.316541 9 6 0 -1.433763 -0.003504 -0.288110 10 1 0 -1.817717 -0.001356 -1.292890 11 6 0 -1.018958 1.206414 0.255937 12 6 0 -1.028195 -1.203118 0.254371 13 1 0 -0.858839 1.270540 1.316532 14 1 0 -1.341512 2.124410 -0.201718 15 1 0 -1.329273 -2.124544 -0.210198 16 1 0 -0.849921 -1.272985 1.310631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951045 3.8276696 2.3971887 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 229.7219746015 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618176745 A.U. after 11 cycles Convg = 0.7193D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002154916 0.002071226 0.001178785 2 1 0.000165511 -0.000052927 0.000183773 3 6 -0.002173696 -0.002702269 -0.001097424 4 6 -0.009090896 0.000358161 0.000806632 5 1 -0.000098072 -0.000099771 0.000209527 6 1 -0.000343255 -0.000330426 -0.000164574 7 1 -0.000812286 0.000325580 -0.000165263 8 1 0.000098320 0.000432580 0.000554027 9 6 0.002145208 0.002074366 -0.001173341 10 1 -0.000162777 -0.000051900 -0.000184866 11 6 0.009095778 0.000348331 -0.000804873 12 6 0.002169855 -0.002703216 0.001098459 13 1 -0.000099641 0.000431144 -0.000556140 14 1 0.000815125 0.000330246 0.000160939 15 1 0.000344520 -0.000331562 0.000163168 16 1 0.000101222 -0.000099562 -0.000208830 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095778 RMS 0.002127937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003386852 RMS 0.001073248 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03619 0.00449 0.01613 0.01829 0.01951 Eigenvalues --- 0.01981 0.02008 0.02098 0.02298 0.02421 Eigenvalues --- 0.02474 0.02498 0.02626 0.02728 0.02896 Eigenvalues --- 0.03152 0.10413 0.13881 0.13973 0.14650 Eigenvalues --- 0.15040 0.15285 0.15419 0.15604 0.15687 Eigenvalues --- 0.15772 0.16075 0.19142 0.32449 0.32919 Eigenvalues --- 0.33550 0.33791 0.34174 0.35032 0.36090 Eigenvalues --- 0.36472 0.36481 0.36730 0.41946 0.42993 Eigenvalues --- 0.47332 0.491931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00089 -0.09741 0.11223 -0.12898 0.17281 R6 R7 R8 R9 R10 1 -0.01863 -0.00065 -0.00476 0.17280 0.37761 R11 R12 R13 R14 R15 1 0.25925 0.11079 0.00668 0.00381 -0.12891 R16 R17 R18 R19 R20 1 -0.37347 -0.09938 -0.19236 -0.01864 0.11078 R21 R22 R23 R24 R25 1 0.25927 -0.19224 -0.09938 -0.00089 0.11222 R26 R27 R28 R29 R30 1 -0.09741 0.00381 0.00669 -0.00476 -0.00065 A1 A2 A3 A4 A5 1 0.01280 -0.00895 -0.00460 0.04521 0.03787 A6 A7 A8 A9 A10 1 0.02638 -0.06511 -0.06104 -0.02353 -0.00893 A11 A12 A13 A14 A15 1 0.01279 -0.00463 -0.06103 -0.06508 -0.02354 A16 A17 A18 D1 D2 1 0.03790 0.04521 0.02638 -0.10508 0.13960 D3 D4 D5 D6 D7 1 -0.10086 0.14382 0.16413 -0.13308 0.16380 D8 D9 D10 D11 D12 1 -0.13341 -0.13307 0.16411 -0.13343 0.16375 D13 D14 D15 D16 1 0.13961 -0.10509 0.14385 -0.10084 RFO step: Lambda0=1.376153566D-04 Lambda=-3.04882600D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.02260890 RMS(Int)= 0.00016126 Iteration 2 RMS(Cart)= 0.00011269 RMS(Int)= 0.00004995 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00023 0.00000 0.00028 0.00028 2.03295 R2 2.60333 0.00338 0.00000 0.01089 0.01087 2.61421 R3 2.62661 0.00204 0.00000 0.00305 0.00304 2.62965 R4 5.16815 -0.00201 0.00000 -0.08179 -0.08178 5.08637 R5 5.17623 -0.00084 0.00000 -0.08015 -0.08011 5.09612 R6 5.30266 0.00023 0.00000 -0.02926 -0.02928 5.27338 R7 2.02857 -0.00034 0.00000 -0.00088 -0.00088 2.02769 R8 2.03135 0.00046 0.00000 0.00162 0.00163 2.03298 R9 5.17630 -0.00085 0.00000 -0.08024 -0.08020 5.09610 R10 4.00413 -0.00106 0.00000 -0.09942 -0.09946 3.90467 R11 4.78509 -0.00061 0.00000 -0.08745 -0.08746 4.69762 R12 4.62247 0.00019 0.00000 -0.03979 -0.03978 4.58269 R13 2.03198 0.00101 0.00000 0.00190 0.00190 2.03388 R14 2.03056 -0.00008 0.00000 -0.00220 -0.00220 2.02836 R15 5.16802 -0.00200 0.00000 -0.08162 -0.08162 5.08640 R16 3.96977 -0.00313 0.00000 -0.08892 -0.08892 3.88085 R17 4.62921 -0.00088 0.00000 -0.03931 -0.03931 4.58990 R18 4.78601 -0.00180 0.00000 -0.09568 -0.09569 4.69032 R19 5.30268 0.00023 0.00000 -0.02929 -0.02931 5.27338 R20 4.62243 0.00019 0.00000 -0.03975 -0.03973 4.58270 R21 4.78508 -0.00061 0.00000 -0.08749 -0.08750 4.69758 R22 4.78587 -0.00180 0.00000 -0.09554 -0.09555 4.69033 R23 4.62924 -0.00088 0.00000 -0.03931 -0.03930 4.58994 R24 2.03267 0.00023 0.00000 0.00028 0.00028 2.03295 R25 2.62662 0.00203 0.00000 0.00304 0.00303 2.62965 R26 2.60333 0.00339 0.00000 0.01089 0.01087 2.61420 R27 2.03056 -0.00008 0.00000 -0.00220 -0.00220 2.02836 R28 2.03197 0.00102 0.00000 0.00190 0.00191 2.03388 R29 2.03135 0.00046 0.00000 0.00162 0.00163 2.03297 R30 2.02857 -0.00034 0.00000 -0.00088 -0.00088 2.02769 A1 2.06537 -0.00065 0.00000 -0.00228 -0.00232 2.06305 A2 2.06055 -0.00041 0.00000 0.00067 0.00063 2.06118 A3 2.11297 0.00122 0.00000 -0.00253 -0.00254 2.11043 A4 2.08638 0.00005 0.00000 -0.00379 -0.00393 2.08245 A5 2.08725 0.00036 0.00000 -0.00382 -0.00397 2.08327 A6 1.99982 -0.00026 0.00000 -0.00643 -0.00660 1.99323 A7 2.07949 -0.00005 0.00000 -0.00098 -0.00100 2.07849 A8 2.07460 0.00001 0.00000 0.00088 0.00087 2.07546 A9 1.99748 -0.00053 0.00000 -0.00555 -0.00557 1.99191 A10 2.06056 -0.00042 0.00000 0.00067 0.00062 2.06118 A11 2.06538 -0.00064 0.00000 -0.00228 -0.00232 2.06305 A12 2.11298 0.00122 0.00000 -0.00254 -0.00255 2.11043 A13 2.07460 0.00001 0.00000 0.00088 0.00086 2.07546 A14 2.07950 -0.00005 0.00000 -0.00098 -0.00100 2.07850 A15 1.99748 -0.00053 0.00000 -0.00555 -0.00557 1.99191 A16 2.08723 0.00036 0.00000 -0.00381 -0.00396 2.08327 A17 2.08637 0.00005 0.00000 -0.00379 -0.00392 2.08245 A18 1.99981 -0.00026 0.00000 -0.00642 -0.00659 1.99322 D1 -2.90566 -0.00022 0.00000 0.01444 0.01442 -2.89124 D2 -0.27628 0.00004 0.00000 -0.01782 -0.01778 -0.29406 D3 0.55734 -0.00071 0.00000 0.02889 0.02884 0.58619 D4 -3.09646 -0.00045 0.00000 -0.00337 -0.00336 -3.09982 D5 0.30358 0.00038 0.00000 0.00653 0.00653 0.31011 D6 2.88749 -0.00088 0.00000 -0.00614 -0.00613 2.88135 D7 3.12462 0.00083 0.00000 -0.00840 -0.00840 3.11622 D8 -0.57466 -0.00044 0.00000 -0.02107 -0.02106 -0.59572 D9 2.88745 -0.00088 0.00000 -0.00612 -0.00612 2.88134 D10 0.30354 0.00039 0.00000 0.00654 0.00655 0.31009 D11 -0.57461 -0.00044 0.00000 -0.02111 -0.02111 -0.59571 D12 3.12467 0.00083 0.00000 -0.00845 -0.00844 3.11623 D13 -0.27627 0.00004 0.00000 -0.01782 -0.01778 -0.29405 D14 -2.90557 -0.00023 0.00000 0.01439 0.01437 -2.89120 D15 -3.09653 -0.00044 0.00000 -0.00331 -0.00330 -3.09983 D16 0.55734 -0.00071 0.00000 0.02889 0.02885 0.58619 Item Value Threshold Converged? Maximum Force 0.003387 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.058821 0.001800 NO RMS Displacement 0.022640 0.001200 NO Predicted change in Energy=-1.204413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405824 -0.000270 0.312218 2 1 0 1.761904 0.002599 1.327367 3 6 0 1.006022 -1.205364 -0.237001 4 6 0 0.997327 1.208825 -0.242430 5 1 0 0.870163 -1.279473 -1.298791 6 1 0 1.304678 -2.124967 0.234688 7 1 0 1.306521 2.128859 0.222674 8 1 0 0.871596 1.275619 -1.306308 9 6 0 -1.405859 -0.001373 -0.312203 10 1 0 -1.761975 0.001185 -1.327339 11 6 0 -0.998283 1.208055 0.242398 12 6 0 -1.005128 -1.206140 0.237054 13 1 0 -0.872583 1.274980 1.306274 14 1 0 -1.308190 2.127834 -0.222730 15 1 0 -1.303095 -2.125987 -0.234593 16 1 0 -0.869207 -1.280106 1.298845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075792 0.000000 3 C 1.383378 2.116076 0.000000 4 C 1.391552 2.122222 2.414211 0.000000 5 H 2.125710 3.055424 1.073009 2.706233 0.000000 6 H 2.128515 2.435064 1.075805 3.381756 1.804223 7 H 2.133323 2.438997 3.379148 1.076283 3.757924 8 H 2.129066 3.057691 2.704952 1.073362 2.555104 9 C 2.880185 3.566921 2.696742 2.691607 2.790550 10 H 3.566946 4.411937 3.210359 3.201432 2.927294 11 C 2.691590 3.201393 3.173586 2.053660 3.471909 12 C 2.696750 3.210342 2.066264 3.173608 2.425059 13 H 2.793842 2.925735 3.473177 2.428873 4.043360 14 H 3.490111 4.042883 4.057831 2.482010 4.184839 15 H 3.486534 4.045345 2.485875 4.051293 2.563621 16 H 2.790552 2.927266 2.425055 3.471924 3.126199 6 7 8 9 10 6 H 0.000000 7 H 4.253843 0.000000 8 H 3.758485 1.804152 0.000000 9 C 3.486510 3.490127 2.793878 0.000000 10 H 4.045345 4.042920 2.925802 1.075791 0.000000 11 C 4.051262 2.482013 2.428889 1.391551 2.122224 12 C 2.485850 4.057849 3.473209 1.383377 2.116076 13 H 4.177128 2.579107 3.141297 2.129067 3.057693 14 H 5.012248 2.652376 2.579124 2.133323 2.439000 15 H 2.649662 5.012275 4.177173 2.128513 2.435061 16 H 2.563591 4.184851 4.043384 2.125707 3.055420 11 12 13 14 15 11 C 0.000000 12 C 2.414210 0.000000 13 H 1.073364 2.704951 0.000000 14 H 1.076281 3.379147 1.804152 0.000000 15 H 3.381754 1.075804 3.758482 4.253841 0.000000 16 H 2.706231 1.073009 2.555100 3.757919 1.804219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.410801 -0.001450 0.288974 2 1 0 1.783582 0.001227 1.298109 3 6 0 1.001411 -1.206341 -0.253588 4 6 0 0.993788 1.207852 -0.258845 5 1 0 0.848017 -1.280364 -1.312993 6 1 0 1.307368 -2.126097 0.213098 7 1 0 1.311056 2.127728 0.201105 8 1 0 0.850553 1.274727 -1.320503 9 6 0 -1.410803 -0.001190 -0.288972 10 1 0 -1.783618 0.001559 -1.298094 11 6 0 -0.993551 1.208030 0.258844 12 6 0 -1.001643 -1.206161 0.253584 13 1 0 -0.850283 1.274875 1.320501 14 1 0 -1.310648 2.127968 -0.201097 15 1 0 -1.307794 -2.125855 -0.213094 16 1 0 -0.848257 -1.280213 1.312988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5754289 3.9642691 2.4468719 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 230.9503296337 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619055962 A.U. after 11 cycles Convg = 0.5084D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001339246 0.001156295 -0.000590945 2 1 0.000132559 0.000082853 0.000005154 3 6 -0.000118375 -0.000266945 0.001732191 4 6 -0.004832283 -0.000956229 0.004075885 5 1 -0.000643830 0.000034810 -0.000478131 6 1 0.000075382 0.000186161 -0.000177661 7 1 0.000005441 -0.000386221 -0.000351457 8 1 -0.000640087 0.000145307 -0.000454427 9 6 -0.001341800 0.001156524 0.000590803 10 1 -0.000131547 0.000083082 -0.000005804 11 6 0.004833882 -0.000951454 -0.004074046 12 6 0.000118522 -0.000264804 -0.001730332 13 1 0.000638880 0.000145746 0.000452979 14 1 -0.000005959 -0.000385540 0.000351129 15 1 -0.000074417 0.000185144 0.000176441 16 1 0.000644386 0.000035272 0.000478221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004833882 RMS 0.001430153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001716463 RMS 0.000628776 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03578 0.00362 0.01613 0.01840 0.01951 Eigenvalues --- 0.01983 0.02015 0.02143 0.02308 0.02459 Eigenvalues --- 0.02482 0.02556 0.02648 0.02786 0.03039 Eigenvalues --- 0.03413 0.10378 0.13816 0.14034 0.14613 Eigenvalues --- 0.15026 0.15299 0.15413 0.15577 0.15669 Eigenvalues --- 0.15765 0.16070 0.19211 0.32362 0.32759 Eigenvalues --- 0.33225 0.33624 0.34099 0.34932 0.36041 Eigenvalues --- 0.36471 0.36481 0.36708 0.42046 0.42930 Eigenvalues --- 0.47394 0.491401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00084 0.09615 -0.11427 0.14350 -0.16023 R6 R7 R8 R9 R10 1 0.01947 0.00204 0.00415 -0.16020 -0.36855 R11 R12 R13 R14 R15 1 -0.24990 -0.11224 -0.00743 -0.00237 0.14338 R16 R17 R18 R19 R20 1 0.38388 0.09782 0.20668 0.01949 -0.11225 R21 R22 R23 R24 R25 1 -0.24990 0.20652 0.09781 0.00085 -0.11425 R26 R27 R28 R29 R30 1 0.09615 -0.00237 -0.00744 0.00414 0.00203 A1 A2 A3 A4 A5 1 -0.01184 0.00884 0.00385 -0.04739 -0.03968 A6 A7 A8 A9 A10 1 -0.02820 0.06639 0.06128 0.02509 0.00882 A11 A12 A13 A14 A15 1 -0.01184 0.00388 0.06127 0.06637 0.02511 A16 A17 A18 D1 D2 1 -0.03970 -0.04738 -0.02819 0.10351 -0.13714 D3 D4 D5 D6 D7 1 0.09904 -0.14161 -0.16411 0.13276 -0.16351 D8 D9 D10 D11 D12 1 0.13336 0.13275 -0.16409 0.13339 -0.16345 D13 D14 D15 D16 1 -0.13715 0.10353 -0.14165 0.09903 RFO step: Lambda0=8.575440032D-05 Lambda=-1.41221158D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.02144336 RMS(Int)= 0.00028668 Iteration 2 RMS(Cart)= 0.00026989 RMS(Int)= 0.00011257 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00005 0.00000 0.00001 0.00001 2.03297 R2 2.61421 0.00004 0.00000 0.00747 0.00745 2.62166 R3 2.62965 -0.00109 0.00000 -0.00425 -0.00419 2.62546 R4 5.08637 -0.00012 0.00000 -0.02367 -0.02372 5.06265 R5 5.09612 0.00080 0.00000 -0.03274 -0.03288 5.06324 R6 5.27338 -0.00041 0.00000 -0.04044 -0.04027 5.23311 R7 2.02769 0.00103 0.00000 0.00376 0.00374 2.03144 R8 2.03298 -0.00041 0.00000 -0.00025 -0.00026 2.03272 R9 5.09610 0.00080 0.00000 -0.03262 -0.03276 5.06334 R10 3.90467 -0.00007 0.00000 -0.10077 -0.10071 3.80397 R11 4.69762 0.00033 0.00000 -0.06370 -0.06369 4.63394 R12 4.58269 -0.00068 0.00000 -0.09825 -0.09830 4.48439 R13 2.03388 -0.00029 0.00000 -0.00122 -0.00123 2.03265 R14 2.02836 0.00147 0.00000 0.00336 0.00341 2.03177 R15 5.08640 -0.00012 0.00000 -0.02390 -0.02395 5.06245 R16 3.88085 -0.00152 0.00000 -0.08112 -0.08094 3.79992 R17 4.58990 -0.00172 0.00000 -0.10469 -0.10478 4.48513 R18 4.69032 -0.00033 0.00000 -0.05576 -0.05574 4.63458 R19 5.27338 -0.00041 0.00000 -0.04040 -0.04023 5.23314 R20 4.58270 -0.00068 0.00000 -0.09831 -0.09837 4.48433 R21 4.69758 0.00034 0.00000 -0.06355 -0.06354 4.63404 R22 4.69033 -0.00033 0.00000 -0.05589 -0.05587 4.63446 R23 4.58994 -0.00172 0.00000 -0.10477 -0.10486 4.48508 R24 2.03295 0.00005 0.00000 0.00001 0.00001 2.03297 R25 2.62965 -0.00109 0.00000 -0.00424 -0.00418 2.62547 R26 2.61420 0.00004 0.00000 0.00747 0.00745 2.62166 R27 2.02836 0.00147 0.00000 0.00336 0.00341 2.03177 R28 2.03388 -0.00029 0.00000 -0.00123 -0.00124 2.03264 R29 2.03297 -0.00041 0.00000 -0.00025 -0.00026 2.03272 R30 2.02769 0.00103 0.00000 0.00376 0.00374 2.03143 A1 2.06305 0.00031 0.00000 0.00048 0.00039 2.06344 A2 2.06118 0.00014 0.00000 0.00146 0.00141 2.06258 A3 2.11043 -0.00055 0.00000 -0.01004 -0.01027 2.10017 A4 2.08245 -0.00007 0.00000 -0.00722 -0.00751 2.07494 A5 2.08327 0.00008 0.00000 -0.00539 -0.00558 2.07769 A6 1.99323 -0.00009 0.00000 -0.00671 -0.00695 1.98628 A7 2.07849 -0.00016 0.00000 -0.00191 -0.00195 2.07655 A8 2.07546 -0.00035 0.00000 -0.00259 -0.00268 2.07278 A9 1.99191 -0.00008 0.00000 -0.00506 -0.00512 1.98679 A10 2.06118 0.00014 0.00000 0.00147 0.00141 2.06259 A11 2.06305 0.00031 0.00000 0.00048 0.00039 2.06345 A12 2.11043 -0.00055 0.00000 -0.01004 -0.01026 2.10017 A13 2.07546 -0.00035 0.00000 -0.00258 -0.00268 2.07279 A14 2.07850 -0.00016 0.00000 -0.00191 -0.00195 2.07655 A15 1.99191 -0.00007 0.00000 -0.00506 -0.00512 1.98679 A16 2.08327 0.00008 0.00000 -0.00540 -0.00559 2.07768 A17 2.08245 -0.00007 0.00000 -0.00721 -0.00750 2.07494 A18 1.99322 -0.00009 0.00000 -0.00671 -0.00695 1.98627 D1 -2.89124 0.00014 0.00000 0.02065 0.02051 -2.87073 D2 -0.29406 -0.00005 0.00000 -0.02029 -0.02021 -0.31427 D3 0.58619 0.00046 0.00000 0.04743 0.04726 0.63345 D4 -3.09982 0.00027 0.00000 0.00649 0.00654 -3.09328 D5 0.31011 0.00053 0.00000 0.00775 0.00772 0.31783 D6 2.88135 -0.00060 0.00000 -0.01193 -0.01199 2.86936 D7 3.11622 0.00025 0.00000 -0.01918 -0.01920 3.09702 D8 -0.59572 -0.00088 0.00000 -0.03887 -0.03891 -0.63464 D9 2.88134 -0.00060 0.00000 -0.01193 -0.01198 2.86936 D10 0.31009 0.00053 0.00000 0.00776 0.00773 0.31782 D11 -0.59571 -0.00088 0.00000 -0.03885 -0.03889 -0.63461 D12 3.11623 0.00024 0.00000 -0.01916 -0.01918 3.09704 D13 -0.29405 -0.00005 0.00000 -0.02030 -0.02022 -0.31427 D14 -2.89120 0.00014 0.00000 0.02065 0.02050 -2.87070 D15 -3.09983 0.00027 0.00000 0.00647 0.00651 -3.09332 D16 0.58619 0.00046 0.00000 0.04741 0.04724 0.63343 Item Value Threshold Converged? Maximum Force 0.001716 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.045543 0.001800 NO RMS Displacement 0.021470 0.001200 NO Predicted change in Energy=-6.155240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410497 0.000411 0.317621 2 1 0 1.782929 0.001056 1.326897 3 6 0 0.981960 -1.203286 -0.222872 4 6 0 0.979761 1.205363 -0.223490 5 1 0 0.848190 -1.276340 -1.287002 6 1 0 1.292250 -2.123409 0.239893 7 1 0 1.292306 2.125246 0.238154 8 1 0 0.847602 1.276516 -1.288129 9 6 0 -1.410505 -0.000644 -0.317621 10 1 0 -1.782921 -0.000331 -1.326902 11 6 0 -0.980764 1.204676 0.223476 12 6 0 -0.981027 -1.203980 0.222927 13 1 0 -0.848687 1.275966 1.288115 14 1 0 -1.294045 2.124290 -0.238194 15 1 0 -1.290590 -2.124363 -0.239813 16 1 0 -0.847240 -1.276895 1.287063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075799 0.000000 3 C 1.387322 2.119852 0.000000 4 C 1.389333 2.121117 2.408650 0.000000 5 H 2.126287 3.055805 1.074990 2.703187 0.000000 6 H 2.128529 2.436328 1.075667 3.375367 1.801700 7 H 2.129603 2.436854 3.374609 1.075632 3.754215 8 H 2.126906 3.056141 2.702266 1.075168 2.552856 9 C 2.891641 3.591999 2.679405 2.678933 2.769261 10 H 3.591989 4.444990 3.211004 3.209927 2.924472 11 C 2.679039 3.210022 3.138438 2.010830 3.432501 12 C 2.679350 3.210968 2.012972 3.138298 2.373006 13 H 2.769984 2.924431 3.432351 2.373427 4.003109 14 H 3.483438 4.052826 4.031524 2.452516 4.153728 15 H 3.481562 4.051976 2.452174 4.030117 2.527871 16 H 2.769243 2.924472 2.373035 3.432391 3.082255 6 7 8 9 10 6 H 0.000000 7 H 4.248656 0.000000 8 H 3.753939 1.802123 0.000000 9 C 3.481643 3.483314 2.769850 0.000000 10 H 4.052035 4.052716 2.924294 1.075799 0.000000 11 C 4.030263 2.452450 2.373402 1.389338 2.121125 12 C 2.452229 4.031380 3.432206 1.387322 2.119853 13 H 4.151882 2.531313 3.084547 2.126913 3.056149 14 H 4.996042 2.629852 2.531351 2.129604 2.436863 15 H 2.627010 4.995897 4.151724 2.128525 2.436322 16 H 2.527957 4.153605 4.003000 2.126287 3.055802 11 12 13 14 15 11 C 0.000000 12 C 2.408657 0.000000 13 H 1.075167 2.702272 0.000000 14 H 1.075627 3.374610 1.802115 0.000000 15 H 3.375372 1.075669 3.753942 4.248655 0.000000 16 H 2.703191 1.074988 2.552861 3.754211 1.801697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.420580 0.000388 0.269028 2 1 0 1.827423 0.001136 1.264930 3 6 0 0.974041 -1.203420 -0.256437 4 6 0 0.971237 1.205229 -0.256990 5 1 0 0.803854 -1.276520 -1.315350 6 1 0 1.300250 -2.123462 0.195413 7 1 0 1.299215 2.125193 0.193654 8 1 0 0.802608 1.276336 -1.316468 9 6 0 -1.420558 -0.001359 -0.269043 10 1 0 -1.827387 -0.001150 -1.264951 11 6 0 -0.972796 1.204072 0.256984 12 6 0 -0.972493 -1.204584 0.256456 13 1 0 -0.804283 1.275407 1.316464 14 1 0 -1.301957 2.123604 -0.193669 15 1 0 -1.297529 -2.125048 -0.195386 16 1 0 -0.802254 -1.277453 1.315374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6103592 4.0351806 2.4726871 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 231.9603868553 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619182832 A.U. after 11 cycles Convg = 0.5975D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001647651 0.000535766 0.001428128 2 1 0.000022516 -0.000014208 0.000098959 3 6 0.000411624 -0.001668975 -0.003387594 4 6 -0.000599598 0.000974065 -0.003062970 5 1 0.001066900 -0.000044799 0.000443653 6 1 0.000069950 -0.000266201 0.000029472 7 1 0.000025817 0.000323421 -0.000000751 8 1 0.001152321 0.000174421 0.000519997 9 6 0.001642266 0.000536180 -0.001421104 10 1 -0.000021596 -0.000013343 -0.000099097 11 6 0.000603397 0.000953886 0.003060683 12 6 -0.000416058 -0.001678886 0.003383891 13 1 -0.001150732 0.000172032 -0.000519154 14 1 -0.000022466 0.000326862 -0.000003420 15 1 -0.000071980 -0.000265161 -0.000028077 16 1 -0.001064710 -0.000045062 -0.000442616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387594 RMS 0.001177547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002108487 RMS 0.000818257 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03587 0.00447 0.01610 0.01843 0.01953 Eigenvalues --- 0.01986 0.02014 0.02211 0.02324 0.02499 Eigenvalues --- 0.02519 0.02649 0.02690 0.02867 0.03122 Eigenvalues --- 0.03900 0.09912 0.13648 0.13903 0.14413 Eigenvalues --- 0.14846 0.15234 0.15318 0.15497 0.15612 Eigenvalues --- 0.15751 0.16020 0.19037 0.32259 0.32649 Eigenvalues --- 0.33295 0.33573 0.34119 0.34911 0.36048 Eigenvalues --- 0.36476 0.36481 0.36845 0.42133 0.42892 Eigenvalues --- 0.47411 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00088 -0.09785 0.11243 -0.13274 0.17298 R6 R7 R8 R9 R10 1 -0.01269 -0.00076 -0.00432 0.17297 0.38203 R11 R12 R13 R14 R15 1 0.26313 0.11561 0.00684 0.00378 -0.13268 R16 R17 R18 R19 R20 1 -0.37141 -0.09371 -0.19244 -0.01270 0.11560 R21 R22 R23 R24 R25 1 0.26316 -0.19231 -0.09370 -0.00089 0.11242 R26 R27 R28 R29 R30 1 -0.09785 0.00378 0.00684 -0.00431 -0.00076 A1 A2 A3 A4 A5 1 0.01183 -0.00844 -0.00365 0.05071 0.04171 A6 A7 A8 A9 A10 1 0.03251 -0.06610 -0.06335 -0.02627 -0.00842 A11 A12 A13 A14 A15 1 0.01183 -0.00367 -0.06333 -0.06607 -0.02629 A16 A17 A18 D1 D2 1 0.04173 0.05071 0.03250 -0.10263 0.13754 D3 D4 D5 D6 D7 1 -0.10017 0.14000 0.16170 -0.12946 0.16337 D8 D9 D10 D11 D12 1 -0.12779 -0.12945 0.16167 -0.12781 0.16331 D13 D14 D15 D16 1 0.13755 -0.10264 0.14003 -0.10016 RFO step: Lambda0=2.899024485D-06 Lambda=-4.00005319D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01735330 RMS(Int)= 0.00017715 Iteration 2 RMS(Cart)= 0.00013562 RMS(Int)= 0.00004675 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 0.00010 0.00000 0.00019 0.00019 2.03315 R2 2.62166 0.00211 0.00000 0.00433 0.00440 2.62606 R3 2.62546 0.00186 0.00000 0.00258 0.00260 2.62806 R4 5.06265 -0.00079 0.00000 -0.03054 -0.03057 5.03208 R5 5.06324 -0.00091 0.00000 -0.04147 -0.04158 5.02166 R6 5.23311 0.00053 0.00000 -0.00495 -0.00495 5.22816 R7 2.03144 -0.00150 0.00000 -0.00339 -0.00336 2.02808 R8 2.03272 0.00045 0.00000 0.00069 0.00068 2.03340 R9 5.06334 -0.00092 0.00000 -0.04172 -0.04183 5.02151 R10 3.80397 0.00000 0.00000 -0.01794 -0.01770 3.78626 R11 4.63394 -0.00031 0.00000 -0.02946 -0.02945 4.60448 R12 4.48439 0.00147 0.00000 0.03583 0.03577 4.52016 R13 2.03265 0.00050 0.00000 0.00068 0.00068 2.03333 R14 2.03177 -0.00134 0.00000 -0.00313 -0.00312 2.02865 R15 5.06245 -0.00077 0.00000 -0.03008 -0.03011 5.03234 R16 3.79992 -0.00034 0.00000 -0.01625 -0.01611 3.78381 R17 4.48513 0.00128 0.00000 0.02483 0.02481 4.50994 R18 4.63458 -0.00037 0.00000 -0.02309 -0.02310 4.61148 R19 5.23314 0.00053 0.00000 -0.00502 -0.00502 5.22812 R20 4.48433 0.00147 0.00000 0.03596 0.03591 4.52024 R21 4.63404 -0.00032 0.00000 -0.02974 -0.02973 4.60431 R22 4.63446 -0.00036 0.00000 -0.02283 -0.02284 4.61162 R23 4.48508 0.00128 0.00000 0.02496 0.02494 4.51002 R24 2.03297 0.00010 0.00000 0.00019 0.00019 2.03315 R25 2.62547 0.00185 0.00000 0.00255 0.00258 2.62805 R26 2.62166 0.00211 0.00000 0.00433 0.00440 2.62606 R27 2.03177 -0.00133 0.00000 -0.00313 -0.00312 2.02865 R28 2.03264 0.00051 0.00000 0.00069 0.00070 2.03334 R29 2.03272 0.00044 0.00000 0.00068 0.00067 2.03339 R30 2.03143 -0.00150 0.00000 -0.00339 -0.00335 2.02808 A1 2.06344 -0.00048 0.00000 -0.00096 -0.00094 2.06250 A2 2.06258 -0.00032 0.00000 -0.00025 -0.00025 2.06234 A3 2.10017 0.00102 0.00000 0.00190 0.00187 2.10203 A4 2.07494 0.00016 0.00000 -0.00011 -0.00015 2.07480 A5 2.07769 0.00000 0.00000 -0.00186 -0.00186 2.07583 A6 1.98628 0.00003 0.00000 -0.00150 -0.00151 1.98477 A7 2.07655 -0.00009 0.00000 -0.00201 -0.00202 2.07452 A8 2.07278 0.00024 0.00000 0.00022 0.00020 2.07299 A9 1.98679 -0.00023 0.00000 -0.00283 -0.00284 1.98395 A10 2.06259 -0.00032 0.00000 -0.00026 -0.00026 2.06233 A11 2.06345 -0.00048 0.00000 -0.00096 -0.00095 2.06250 A12 2.10017 0.00103 0.00000 0.00190 0.00186 2.10203 A13 2.07279 0.00024 0.00000 0.00021 0.00019 2.07298 A14 2.07655 -0.00009 0.00000 -0.00201 -0.00203 2.07452 A15 1.98679 -0.00023 0.00000 -0.00282 -0.00283 1.98396 A16 2.07768 0.00001 0.00000 -0.00184 -0.00184 2.07584 A17 2.07494 0.00016 0.00000 -0.00012 -0.00015 2.07479 A18 1.98627 0.00003 0.00000 -0.00149 -0.00150 1.98477 D1 -2.87073 -0.00031 0.00000 0.00090 0.00092 -2.86980 D2 -0.31427 0.00005 0.00000 -0.00597 -0.00598 -0.32025 D3 0.63345 -0.00093 0.00000 -0.00114 -0.00109 0.63236 D4 -3.09328 -0.00056 0.00000 -0.00801 -0.00799 -3.10127 D5 0.31783 -0.00008 0.00000 0.00191 0.00193 0.31976 D6 2.86936 -0.00029 0.00000 -0.00739 -0.00739 2.86197 D7 3.09702 0.00050 0.00000 0.00381 0.00380 3.10081 D8 -0.63464 0.00029 0.00000 -0.00550 -0.00552 -0.64016 D9 2.86936 -0.00029 0.00000 -0.00739 -0.00739 2.86197 D10 0.31782 -0.00008 0.00000 0.00193 0.00194 0.31976 D11 -0.63461 0.00029 0.00000 -0.00556 -0.00558 -0.64018 D12 3.09704 0.00050 0.00000 0.00377 0.00375 3.10080 D13 -0.31427 0.00005 0.00000 -0.00597 -0.00597 -0.32024 D14 -2.87070 -0.00031 0.00000 0.00086 0.00088 -2.86982 D15 -3.09332 -0.00056 0.00000 -0.00795 -0.00792 -3.10124 D16 0.63343 -0.00093 0.00000 -0.00112 -0.00107 0.63237 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.051622 0.001800 NO RMS Displacement 0.017359 0.001200 NO Predicted change in Energy=-2.011555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395658 -0.001890 0.312608 2 1 0 1.755611 -0.007176 1.326493 3 6 0 0.973079 -1.204944 -0.239862 4 6 0 0.974380 1.208181 -0.228063 5 1 0 0.853376 -1.272801 -1.304217 6 1 0 1.283421 -2.126710 0.220434 7 1 0 1.286315 2.124043 0.242739 8 1 0 0.862282 1.287302 -1.292774 9 6 0 -1.395721 -0.003035 -0.312575 10 1 0 -1.755718 -0.008621 -1.326443 11 6 0 -0.975289 1.207359 0.228017 12 6 0 -0.972233 -1.205759 0.239917 13 1 0 -0.863206 1.286602 1.292722 14 1 0 -1.287908 2.122977 -0.242815 15 1 0 -1.281910 -2.127769 -0.220327 16 1 0 -0.852422 -1.273484 1.304269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075899 0.000000 3 C 1.389653 2.121432 0.000000 4 C 1.390710 2.122277 2.413155 0.000000 5 H 2.126829 3.055564 1.073212 2.707032 0.000000 6 H 2.129777 2.436956 1.076028 3.379076 1.799628 7 H 2.129890 2.436567 3.378340 1.075993 3.757534 8 H 2.126913 3.055204 2.707802 1.073515 2.560144 9 C 2.860533 3.552106 2.657271 2.663000 2.766604 10 H 3.552141 4.400854 3.171464 3.184413 2.899313 11 C 2.662861 3.184268 3.135962 2.002304 3.441359 12 C 2.657346 3.171495 2.003604 3.136147 2.392006 13 H 2.779083 2.921165 3.453775 2.386558 4.030048 14 H 3.467720 4.032777 4.023324 2.440291 4.152467 15 H 3.460166 4.014487 2.436588 4.027340 2.542683 16 H 2.766623 2.899287 2.391964 3.441498 3.116721 6 7 8 9 10 6 H 0.000000 7 H 4.250813 0.000000 8 H 3.758010 1.799372 0.000000 9 C 3.460043 3.467875 2.779269 0.000000 10 H 4.014411 4.032934 2.921383 1.075899 0.000000 11 C 4.027138 2.440365 2.386601 1.390703 2.122269 12 C 2.436495 4.023509 3.453974 1.389653 2.121432 13 H 4.172350 2.534602 3.108391 2.126903 3.055194 14 H 4.988605 2.619616 2.534578 2.129887 2.436557 15 H 2.602920 4.988799 4.172579 2.129779 2.436960 16 H 2.542542 4.152617 4.030194 2.126829 3.055564 11 12 13 14 15 11 C 0.000000 12 C 2.413149 0.000000 13 H 1.073518 2.707794 0.000000 14 H 1.075997 3.378337 1.799380 0.000000 15 H 3.379069 1.076024 3.758000 4.250810 0.000000 16 H 2.707027 1.073214 2.560135 3.757534 1.799627 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.402695 -0.004334 0.279407 2 1 0 1.786587 -0.010283 1.284469 3 6 0 0.965111 -1.206644 -0.262907 4 6 0 0.970743 1.206475 -0.251096 5 1 0 0.820082 -1.274237 -1.324124 6 1 0 1.284737 -2.128956 0.189881 7 1 0 1.295294 2.121785 0.212192 8 1 0 0.833554 1.285846 -1.312847 9 6 0 -1.402726 -0.000758 -0.279388 10 1 0 -1.786680 -0.005681 -1.284432 11 6 0 -0.967559 1.208896 0.251102 12 6 0 -0.968272 -1.204223 0.262881 13 1 0 -0.830119 1.287889 1.312851 14 1 0 -1.289720 2.125066 -0.212164 15 1 0 -1.290325 -2.125686 -0.189906 16 1 0 -0.823361 -1.272212 1.324090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852102 4.0877250 2.4919817 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 232.2801434612 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619197141 A.U. after 11 cycles Convg = 0.7654D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001902053 0.000294935 -0.000236471 2 1 -0.000000154 -0.000034001 -0.000060697 3 6 0.001778820 0.000223710 0.002386999 4 6 0.001163576 -0.000582554 0.001340170 5 1 -0.000816984 0.000036817 -0.000770732 6 1 0.000526017 -0.000005402 -0.000061627 7 1 0.000278634 0.000076263 0.000015794 8 1 -0.000572869 -0.000026213 -0.000681991 9 6 -0.001898078 0.000295013 0.000228289 10 1 -0.000000199 -0.000034845 0.000060377 11 6 -0.001168271 -0.000559316 -0.001335433 12 6 -0.001772068 0.000237592 -0.002381203 13 1 0.000570205 -0.000023917 0.000680065 14 1 -0.000283397 0.000073495 -0.000011838 15 1 -0.000521837 -0.000008513 0.000058391 16 1 0.000814552 0.000036937 0.000769908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386999 RMS 0.000878801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001465252 RMS 0.000565583 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.03563 0.00583 0.01610 0.01860 0.01953 Eigenvalues --- 0.01986 0.02055 0.02327 0.02367 0.02499 Eigenvalues --- 0.02534 0.02704 0.02737 0.02882 0.03196 Eigenvalues --- 0.05228 0.10109 0.13690 0.14142 0.14475 Eigenvalues --- 0.14930 0.15290 0.15338 0.15515 0.15631 Eigenvalues --- 0.15747 0.16039 0.19326 0.32228 0.32600 Eigenvalues --- 0.33015 0.33477 0.34100 0.34860 0.35991 Eigenvalues --- 0.36481 0.36483 0.37456 0.42387 0.42894 Eigenvalues --- 0.48154 0.490621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00080 0.09706 -0.11372 0.14017 -0.15916 R6 R7 R8 R9 R10 1 0.01587 0.00339 0.00381 -0.15906 -0.37631 R11 R12 R13 R14 R15 1 -0.25323 -0.12733 -0.00694 -0.00224 0.13993 R16 R17 R18 R19 R20 1 0.37823 0.09344 0.20006 0.01591 -0.12737 R21 R22 R23 R24 R25 1 -0.25316 0.19983 0.09339 0.00081 -0.11369 R26 R27 R28 R29 R30 1 0.09706 -0.00224 -0.00696 0.00381 0.00339 A1 A2 A3 A4 A5 1 -0.01149 0.00887 0.00285 -0.05177 -0.04204 A6 A7 A8 A9 A10 1 -0.03212 0.06812 0.06430 0.02762 0.00886 A11 A12 A13 A14 A15 1 -0.01149 0.00287 0.06430 0.06809 0.02763 A16 A17 A18 D1 D2 1 -0.04207 -0.05176 -0.03212 0.10270 -0.13591 D3 D4 D5 D6 D7 1 0.10024 -0.13838 -0.16234 0.13184 -0.16398 D8 D9 D10 D11 D12 1 0.13020 0.13183 -0.16232 0.13022 -0.16393 D13 D14 D15 D16 1 -0.13593 0.10272 -0.13843 0.10022 RFO step: Lambda0=1.642950494D-06 Lambda=-2.73525067D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01240403 RMS(Int)= 0.00007058 Iteration 2 RMS(Cart)= 0.00007448 RMS(Int)= 0.00001921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00006 0.00000 0.00000 0.00000 2.03316 R2 2.62606 -0.00085 0.00000 -0.00177 -0.00176 2.62430 R3 2.62806 -0.00076 0.00000 -0.00270 -0.00269 2.62537 R4 5.03208 0.00067 0.00000 0.03434 0.03433 5.06641 R5 5.02166 0.00140 0.00000 0.03877 0.03874 5.06040 R6 5.22816 -0.00001 0.00000 0.01853 0.01853 5.24669 R7 2.02808 0.00147 0.00000 0.00096 0.00096 2.02904 R8 2.03340 -0.00037 0.00000 -0.00039 -0.00039 2.03301 R9 5.02151 0.00140 0.00000 0.03890 0.03888 5.06039 R10 3.78626 0.00035 0.00000 0.03798 0.03802 3.82428 R11 4.60448 0.00084 0.00000 0.04189 0.04189 4.64638 R12 4.52016 -0.00109 0.00000 0.00403 0.00402 4.52417 R13 2.03333 -0.00008 0.00000 -0.00001 -0.00002 2.03331 R14 2.02865 0.00098 0.00000 0.00105 0.00105 2.02970 R15 5.03234 0.00065 0.00000 0.03410 0.03409 5.06643 R16 3.78381 0.00032 0.00000 0.04773 0.04775 3.83155 R17 4.50994 -0.00044 0.00000 0.01764 0.01763 4.52757 R18 4.61148 0.00040 0.00000 0.04545 0.04546 4.65694 R19 5.22812 -0.00001 0.00000 0.01856 0.01857 5.24670 R20 4.52024 -0.00110 0.00000 0.00396 0.00394 4.52418 R21 4.60431 0.00085 0.00000 0.04206 0.04207 4.64638 R22 4.61162 0.00039 0.00000 0.04532 0.04533 4.65695 R23 4.51002 -0.00044 0.00000 0.01756 0.01755 4.52757 R24 2.03315 -0.00006 0.00000 0.00000 0.00000 2.03316 R25 2.62805 -0.00074 0.00000 -0.00269 -0.00268 2.62537 R26 2.62606 -0.00085 0.00000 -0.00177 -0.00176 2.62430 R27 2.02865 0.00098 0.00000 0.00104 0.00105 2.02970 R28 2.03334 -0.00009 0.00000 -0.00002 -0.00002 2.03332 R29 2.03339 -0.00036 0.00000 -0.00038 -0.00039 2.03301 R30 2.02808 0.00146 0.00000 0.00096 0.00096 2.02904 A1 2.06250 0.00032 0.00000 0.00031 0.00030 2.06280 A2 2.06234 0.00032 0.00000 -0.00023 -0.00024 2.06210 A3 2.10203 -0.00070 0.00000 0.00307 0.00304 2.10508 A4 2.07480 -0.00022 0.00000 0.00107 0.00105 2.07585 A5 2.07583 0.00009 0.00000 0.00202 0.00201 2.07784 A6 1.98477 0.00010 0.00000 0.00194 0.00193 1.98670 A7 2.07452 0.00005 0.00000 0.00325 0.00321 2.07774 A8 2.07299 -0.00003 0.00000 0.00228 0.00223 2.07522 A9 1.98395 0.00007 0.00000 0.00366 0.00361 1.98756 A10 2.06233 0.00032 0.00000 -0.00022 -0.00023 2.06210 A11 2.06250 0.00032 0.00000 0.00031 0.00030 2.06280 A12 2.10203 -0.00071 0.00000 0.00308 0.00304 2.10508 A13 2.07298 -0.00003 0.00000 0.00228 0.00223 2.07521 A14 2.07452 0.00005 0.00000 0.00325 0.00321 2.07773 A15 1.98396 0.00006 0.00000 0.00366 0.00361 1.98757 A16 2.07584 0.00009 0.00000 0.00201 0.00200 2.07784 A17 2.07479 -0.00022 0.00000 0.00107 0.00105 2.07585 A18 1.98477 0.00010 0.00000 0.00194 0.00193 1.98670 D1 -2.86980 0.00008 0.00000 -0.00283 -0.00283 -2.87264 D2 -0.32025 0.00006 0.00000 0.00692 0.00692 -0.31332 D3 0.63236 0.00023 0.00000 -0.01249 -0.01249 0.61987 D4 -3.10127 0.00021 0.00000 -0.00274 -0.00274 -3.10400 D5 0.31976 0.00002 0.00000 -0.00688 -0.00690 0.31286 D6 2.86197 0.00019 0.00000 0.01071 0.01072 2.87270 D7 3.10081 -0.00013 0.00000 0.00289 0.00287 3.10368 D8 -0.64016 0.00004 0.00000 0.02048 0.02049 -0.61967 D9 2.86197 0.00019 0.00000 0.01071 0.01072 2.87269 D10 0.31976 0.00002 0.00000 -0.00688 -0.00690 0.31287 D11 -0.64018 0.00004 0.00000 0.02050 0.02051 -0.61968 D12 3.10080 -0.00013 0.00000 0.00291 0.00289 3.10368 D13 -0.32024 0.00006 0.00000 0.00692 0.00693 -0.31331 D14 -2.86982 0.00008 0.00000 -0.00282 -0.00282 -2.87264 D15 -3.10124 0.00021 0.00000 -0.00276 -0.00275 -3.10399 D16 0.63237 0.00023 0.00000 -0.01250 -0.01250 0.61987 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.027122 0.001800 NO RMS Displacement 0.012439 0.001200 NO Predicted change in Energy=-1.386011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404771 0.000078 0.315008 2 1 0 1.769964 -0.000581 1.327033 3 6 0 0.985377 -1.205571 -0.231861 4 6 0 0.986829 1.207637 -0.230192 5 1 0 0.857657 -1.277072 -1.295558 6 1 0 1.295994 -2.125503 0.231424 7 1 0 1.298541 2.126496 0.234858 8 1 0 0.859181 1.280298 -1.294172 9 6 0 -1.404809 -0.001018 -0.314991 10 1 0 -1.770007 -0.001990 -1.327014 11 6 0 -0.987789 1.206877 0.230163 12 6 0 -0.984487 -1.206325 0.231918 13 1 0 -0.860195 1.279671 1.294141 14 1 0 -1.300211 2.125482 -0.234919 15 1 0 -1.294394 -2.126513 -0.231333 16 1 0 -0.856706 -1.277691 1.295618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075900 0.000000 3 C 1.388721 2.120785 0.000000 4 C 1.389287 2.120859 2.413208 0.000000 5 H 2.127057 3.056095 1.073721 2.706560 0.000000 6 H 2.130003 2.437274 1.075822 3.379126 1.801014 7 H 2.130579 2.437118 3.379137 1.075983 3.757769 8 H 2.127462 3.056287 2.706284 1.074070 2.557371 9 C 2.879347 3.574273 2.677843 2.681038 2.776432 10 H 3.574277 4.424405 3.200016 3.204116 2.920863 11 C 2.681027 3.204104 3.150675 2.027571 3.450145 12 C 2.677847 3.200015 2.023723 3.150690 2.394094 13 H 2.779591 2.925382 3.451267 2.395888 4.024238 14 H 3.483776 4.047940 4.039782 2.464349 4.166381 15 H 3.479421 4.042077 2.458758 4.039868 2.546655 16 H 2.776430 2.920855 2.394089 3.450155 3.106966 6 7 8 9 10 6 H 0.000000 7 H 4.252002 0.000000 8 H 3.757357 1.801949 0.000000 9 C 3.479417 3.483784 2.779607 0.000000 10 H 4.042078 4.047948 2.925401 1.075900 0.000000 11 C 4.039855 2.464351 2.395889 1.389284 2.120855 12 C 2.458756 4.039793 3.451284 1.388721 2.120786 13 H 4.168181 2.549379 3.107349 2.127457 3.056283 14 H 5.002863 2.640872 2.549378 2.130576 2.437113 15 H 2.631398 5.002872 4.168198 2.130004 2.437276 16 H 2.546647 4.166388 4.024250 2.127057 3.056097 11 12 13 14 15 11 C 0.000000 12 C 2.413206 0.000000 13 H 1.074071 2.706279 0.000000 14 H 1.075985 3.379136 1.801953 0.000000 15 H 3.379123 1.075820 3.757351 4.252001 0.000000 16 H 2.706558 1.073722 2.557365 3.757769 1.801013 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.412509 -0.000823 0.278345 2 1 0 1.803908 -0.001663 1.280525 3 6 0 0.978497 -1.206275 -0.257438 4 6 0 0.981056 1.206931 -0.255787 5 1 0 0.823114 -1.277699 -1.317453 6 1 0 1.300657 -2.126354 0.197600 7 1 0 1.305167 2.125644 0.201004 8 1 0 0.825801 1.279670 -1.316085 9 6 0 -1.412511 -0.000668 -0.278343 10 1 0 -1.803916 -0.001459 -1.280521 11 6 0 -0.980916 1.207033 0.255787 12 6 0 -0.978634 -1.206171 0.257435 13 1 0 -0.825651 1.279749 1.316086 14 1 0 -1.304928 2.125785 -0.201001 15 1 0 -1.300895 -2.126213 -0.197604 16 1 0 -0.823253 -1.277615 1.317450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880034 4.0243377 2.4674494 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 231.6442905780 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619316131 A.U. after 11 cycles Convg = 0.2954D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278827 0.000943884 0.000076015 2 1 -0.000017506 -0.000039647 -0.000014546 3 6 -0.000712755 -0.000252231 0.000266367 4 6 -0.000162252 -0.000629713 0.000154176 5 1 0.000017102 0.000034276 -0.000370264 6 1 0.000099927 -0.000046082 0.000065421 7 1 -0.000128647 -0.000044519 0.000023236 8 1 0.000010384 0.000032734 -0.000080244 9 6 -0.000279601 0.000941786 -0.000078025 10 1 0.000017521 -0.000040001 0.000014394 11 6 0.000161880 -0.000625121 -0.000152641 12 6 0.000714352 -0.000250367 -0.000265133 13 1 -0.000010409 0.000033399 0.000079604 14 1 0.000129090 -0.000045596 -0.000022125 15 1 -0.000100364 -0.000047045 -0.000065958 16 1 -0.000017549 0.000034243 0.000369720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943884 RMS 0.000305706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000546031 RMS 0.000163758 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 Eigenvalues --- -0.03756 0.00881 0.01611 0.01854 0.01953 Eigenvalues --- 0.01986 0.02032 0.02318 0.02372 0.02492 Eigenvalues --- 0.02519 0.02671 0.02726 0.02859 0.03183 Eigenvalues --- 0.05181 0.10116 0.13713 0.14161 0.14495 Eigenvalues --- 0.14932 0.15290 0.15363 0.15532 0.15643 Eigenvalues --- 0.15756 0.16041 0.19366 0.32288 0.32650 Eigenvalues --- 0.33197 0.33542 0.34134 0.34921 0.36028 Eigenvalues --- 0.36481 0.36484 0.37579 0.42538 0.42912 Eigenvalues --- 0.48005 0.491061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00073 0.09902 -0.11697 0.14425 -0.15017 R6 R7 R8 R9 R10 1 0.02962 0.00398 0.00535 -0.15010 -0.35980 R11 R12 R13 R14 R15 1 -0.23447 -0.10669 -0.00687 -0.00330 0.14405 R16 R17 R18 R19 R20 1 0.39598 0.11381 0.21288 0.02965 -0.10672 R21 R22 R23 R24 R25 1 -0.23442 0.21269 0.11377 0.00074 -0.11694 R26 R27 R28 R29 R30 1 0.09902 -0.00331 -0.00689 0.00535 0.00397 A1 A2 A3 A4 A5 1 -0.01100 0.01066 0.00229 -0.05188 -0.04274 A6 A7 A8 A9 A10 1 -0.02974 0.06670 0.06400 0.02654 0.01065 A11 A12 A13 A14 A15 1 -0.01101 0.00231 0.06400 0.06668 0.02655 A16 A17 A18 D1 D2 1 -0.04277 -0.05188 -0.02974 0.10276 -0.13691 D3 D4 D5 D6 D7 1 0.09451 -0.14517 -0.16436 0.13506 -0.16036 D8 D9 D10 D11 D12 1 0.13907 0.13506 -0.16434 0.13909 -0.16031 D13 D14 D15 D16 1 -0.13693 0.10277 -0.14521 0.09449 RFO step: Lambda0=2.440758924D-06 Lambda=-1.59460305D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356589 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 -0.00002 0.00000 -0.00007 -0.00007 2.03309 R2 2.62430 0.00031 0.00000 0.00042 0.00042 2.62473 R3 2.62537 -0.00055 0.00000 -0.00003 -0.00002 2.62535 R4 5.06641 -0.00015 0.00000 -0.00899 -0.00900 5.05741 R5 5.06040 0.00013 0.00000 -0.00228 -0.00228 5.05812 R6 5.24669 0.00004 0.00000 0.00030 0.00030 5.24699 R7 2.02904 0.00037 0.00000 0.00104 0.00104 2.03007 R8 2.03301 0.00013 0.00000 0.00022 0.00022 2.03323 R9 5.06039 0.00013 0.00000 -0.00225 -0.00226 5.05813 R10 3.82428 -0.00029 0.00000 -0.00771 -0.00771 3.81657 R11 4.64638 -0.00005 0.00000 -0.00315 -0.00315 4.64323 R12 4.52417 -0.00004 0.00000 -0.00697 -0.00697 4.51721 R13 2.03331 -0.00001 0.00000 0.00003 0.00003 2.03334 R14 2.02970 0.00009 0.00000 0.00020 0.00020 2.02990 R15 5.06643 -0.00015 0.00000 -0.00904 -0.00905 5.05738 R16 3.83155 0.00001 0.00000 -0.01227 -0.01226 3.81929 R17 4.52757 -0.00003 0.00000 -0.00235 -0.00236 4.52522 R18 4.65694 -0.00010 0.00000 -0.01369 -0.01369 4.64325 R19 5.24670 0.00004 0.00000 0.00030 0.00030 5.24700 R20 4.52418 -0.00004 0.00000 -0.00698 -0.00698 4.51720 R21 4.64638 -0.00005 0.00000 -0.00312 -0.00312 4.64325 R22 4.65695 -0.00010 0.00000 -0.01371 -0.01370 4.64325 R23 4.52757 -0.00003 0.00000 -0.00237 -0.00237 4.52521 R24 2.03316 -0.00002 0.00000 -0.00007 -0.00007 2.03309 R25 2.62537 -0.00054 0.00000 -0.00002 -0.00002 2.62535 R26 2.62430 0.00031 0.00000 0.00042 0.00042 2.62473 R27 2.02970 0.00009 0.00000 0.00019 0.00020 2.02989 R28 2.03332 -0.00001 0.00000 0.00002 0.00002 2.03334 R29 2.03301 0.00013 0.00000 0.00022 0.00022 2.03323 R30 2.02904 0.00037 0.00000 0.00103 0.00103 2.03007 A1 2.06280 0.00009 0.00000 0.00027 0.00027 2.06307 A2 2.06210 0.00019 0.00000 0.00076 0.00076 2.06286 A3 2.10508 -0.00030 0.00000 -0.00217 -0.00217 2.10290 A4 2.07585 -0.00010 0.00000 -0.00116 -0.00117 2.07468 A5 2.07784 -0.00009 0.00000 -0.00092 -0.00092 2.07692 A6 1.98670 0.00010 0.00000 -0.00016 -0.00016 1.98654 A7 2.07774 -0.00001 0.00000 -0.00094 -0.00094 2.07680 A8 2.07522 0.00002 0.00000 -0.00050 -0.00051 2.07471 A9 1.98756 -0.00001 0.00000 -0.00084 -0.00084 1.98672 A10 2.06210 0.00019 0.00000 0.00077 0.00077 2.06287 A11 2.06280 0.00009 0.00000 0.00027 0.00027 2.06307 A12 2.10508 -0.00030 0.00000 -0.00217 -0.00217 2.10290 A13 2.07521 0.00002 0.00000 -0.00050 -0.00050 2.07471 A14 2.07773 -0.00001 0.00000 -0.00093 -0.00093 2.07680 A15 1.98757 -0.00001 0.00000 -0.00084 -0.00085 1.98672 A16 2.07784 -0.00009 0.00000 -0.00092 -0.00093 2.07692 A17 2.07585 -0.00010 0.00000 -0.00116 -0.00117 2.07468 A18 1.98670 0.00010 0.00000 -0.00016 -0.00016 1.98654 D1 -2.87264 0.00003 0.00000 0.00133 0.00133 -2.87131 D2 -0.31332 -0.00012 0.00000 -0.00287 -0.00287 -0.31619 D3 0.61987 0.00008 0.00000 0.00475 0.00475 0.62461 D4 -3.10400 -0.00007 0.00000 0.00056 0.00056 -3.10344 D5 0.31286 -0.00001 0.00000 0.00228 0.00228 0.31514 D6 2.87270 -0.00001 0.00000 -0.00221 -0.00221 2.87049 D7 3.10368 -0.00007 0.00000 -0.00124 -0.00124 3.10244 D8 -0.61967 -0.00007 0.00000 -0.00573 -0.00573 -0.62540 D9 2.87269 -0.00001 0.00000 -0.00220 -0.00220 2.87049 D10 0.31287 -0.00001 0.00000 0.00227 0.00227 0.31514 D11 -0.61968 -0.00007 0.00000 -0.00572 -0.00572 -0.62540 D12 3.10368 -0.00007 0.00000 -0.00124 -0.00125 3.10244 D13 -0.31331 -0.00012 0.00000 -0.00287 -0.00287 -0.31619 D14 -2.87264 0.00003 0.00000 0.00133 0.00133 -2.87131 D15 -3.10399 -0.00007 0.00000 0.00055 0.00055 -3.10345 D16 0.61987 0.00008 0.00000 0.00475 0.00475 0.62461 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.008553 0.001800 NO RMS Displacement 0.003564 0.001200 NO Predicted change in Energy=-6.759214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404385 0.001121 0.315266 2 1 0 1.769262 0.002471 1.327367 3 6 0 0.983876 -1.205420 -0.229343 4 6 0 0.983030 1.206474 -0.232150 5 1 0 0.857926 -1.278192 -1.293718 6 1 0 1.296115 -2.124348 0.235114 7 1 0 1.294014 2.126590 0.230931 8 1 0 0.857741 1.277039 -1.296657 9 6 0 -1.404418 0.000034 -0.315253 10 1 0 -1.769289 0.001065 -1.327357 11 6 0 -0.984002 1.205732 0.232127 12 6 0 -0.982978 -1.206163 0.229400 13 1 0 -0.858773 1.276431 1.296632 14 1 0 -1.295694 2.125591 -0.230988 15 1 0 -1.294502 -2.125348 -0.235028 16 1 0 -0.856979 -1.278801 1.293778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.388945 2.121127 0.000000 4 C 1.389274 2.121292 2.411896 0.000000 5 H 2.126991 3.056259 1.074269 2.704837 0.000000 6 H 2.129734 2.437261 1.075938 3.377978 1.801476 7 H 2.130003 2.437194 3.377918 1.075997 3.755964 8 H 2.127224 3.056288 2.705120 1.074174 2.555232 9 C 2.878703 3.573578 2.676649 2.676250 2.776591 10 H 3.573572 4.423676 3.200181 3.198085 2.922309 11 C 2.676265 3.198102 3.146293 2.021081 3.448301 12 C 2.676641 3.200180 2.019643 3.146272 2.390398 13 H 2.776937 2.920701 3.447251 2.394641 4.022818 14 H 3.478821 4.041048 4.036345 2.457104 4.165719 15 H 3.479754 4.044174 2.457093 4.035864 2.543903 16 H 2.776590 2.922315 2.390403 3.448286 3.104196 6 7 8 9 10 6 H 0.000000 7 H 4.250940 0.000000 8 H 3.756052 1.801554 0.000000 9 C 3.479768 3.478807 2.776916 0.000000 10 H 4.044181 4.041032 2.920674 1.075865 0.000000 11 C 4.035886 2.457100 2.394636 1.389275 2.121294 12 C 2.457104 4.036327 3.447229 1.388945 2.121126 13 H 4.163612 2.548133 3.109914 2.127226 3.056290 14 H 4.999671 2.630582 2.548132 2.130004 2.437197 15 H 2.632933 4.999651 4.163585 2.129734 2.437260 16 H 2.543920 4.165705 4.022801 2.126991 3.056258 11 12 13 14 15 11 C 0.000000 12 C 2.411897 0.000000 13 H 1.074174 2.705122 0.000000 14 H 1.075996 3.377919 1.801553 0.000000 15 H 3.377979 1.075938 3.756054 4.250942 0.000000 16 H 2.704837 1.074268 2.555235 3.755964 1.801476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.412282 -0.000423 -0.277844 2 1 0 1.803913 -0.001654 -1.279896 3 6 0 0.977105 1.205989 0.255410 4 6 0 0.976884 -1.205906 0.258181 5 1 0 0.822907 1.278710 1.316065 6 1 0 1.301304 2.125013 -0.200584 7 1 0 1.300326 -2.125925 -0.196483 8 1 0 0.823385 -1.276521 1.318983 9 6 0 -1.412279 -0.000159 0.277847 10 1 0 -1.803903 -0.001310 1.279902 11 6 0 -0.977122 -1.205728 -0.258181 12 6 0 -0.976870 1.206167 -0.255413 13 1 0 -0.823642 -1.276377 -1.318983 14 1 0 -1.300738 -2.125684 0.196487 15 1 0 -1.300888 2.125256 0.200582 16 1 0 -0.822665 1.278856 -1.316069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919376 4.0341674 2.4723203 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 231.7807134699 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619320697 A.U. after 14 cycles Convg = 0.9570D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086105 0.000284179 0.000060479 2 1 -0.000008512 0.000001029 -0.000012474 3 6 -0.000043053 -0.000259619 -0.000307527 4 6 0.000072579 0.000016207 0.000366950 5 1 0.000107649 -0.000012713 -0.000000577 6 1 -0.000046104 -0.000059736 0.000014001 7 1 0.000020748 0.000017833 -0.000037414 8 1 -0.000162310 0.000014673 -0.000018420 9 6 -0.000086646 0.000284332 -0.000059319 10 1 0.000008534 0.000001271 0.000012565 11 6 -0.000071832 0.000013384 -0.000367985 12 6 0.000042521 -0.000261298 0.000306728 13 1 0.000162531 0.000014487 0.000018699 14 1 -0.000020560 0.000018018 0.000037041 15 1 0.000045690 -0.000059294 -0.000013598 16 1 -0.000107341 -0.000012753 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367985 RMS 0.000135888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000345490 RMS 0.000090143 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 Eigenvalues --- -0.03848 0.00572 0.01611 0.01815 0.01953 Eigenvalues --- 0.01986 0.02117 0.02321 0.02444 0.02494 Eigenvalues --- 0.02675 0.02680 0.02869 0.03163 0.03519 Eigenvalues --- 0.05309 0.10089 0.13697 0.14161 0.14475 Eigenvalues --- 0.14916 0.15322 0.15355 0.15521 0.15636 Eigenvalues --- 0.15741 0.16039 0.19436 0.32281 0.32627 Eigenvalues --- 0.33174 0.33541 0.34152 0.34871 0.36026 Eigenvalues --- 0.36481 0.36485 0.37579 0.42518 0.42901 Eigenvalues --- 0.48187 0.491111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00083 0.09829 -0.11990 0.12606 -0.14543 R6 R7 R8 R9 R10 1 0.04219 0.00631 0.00556 -0.14524 -0.36851 R11 R12 R13 R14 R15 1 -0.22408 -0.12408 -0.00633 -0.00591 0.12563 R16 R17 R18 R19 R20 1 0.39171 0.13894 0.19779 0.04222 -0.12419 R21 R22 R23 R24 R25 1 -0.22387 0.19754 0.13882 0.00084 -0.11983 R26 R27 R28 R29 R30 1 0.09829 -0.00592 -0.00636 0.00558 0.00629 A1 A2 A3 A4 A5 1 -0.00961 0.01363 -0.00259 -0.05539 -0.04698 A6 A7 A8 A9 A10 1 -0.02929 0.06454 0.06481 0.02722 0.01363 A11 A12 A13 A14 A15 1 -0.00962 -0.00257 0.06484 0.06453 0.02722 A16 A17 A18 D1 D2 1 -0.04702 -0.05538 -0.02928 0.10655 -0.14410 D3 D4 D5 D6 D7 1 0.09931 -0.15134 -0.16224 0.13341 -0.15961 D8 D9 D10 D11 D12 1 0.13604 0.13343 -0.16224 0.13609 -0.15959 D13 D14 D15 D16 1 -0.14413 0.10655 -0.15140 0.09928 RFO step: Lambda0=9.676410778D-08 Lambda=-5.45749704D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331866 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00004 -0.00004 2.03305 R2 2.62473 0.00035 0.00000 0.00072 0.00072 2.62545 R3 2.62535 -0.00003 0.00000 0.00044 0.00044 2.62579 R4 5.05741 0.00009 0.00000 0.00032 0.00032 5.05772 R5 5.05812 -0.00001 0.00000 -0.00327 -0.00328 5.05484 R6 5.24699 0.00001 0.00000 -0.00205 -0.00205 5.24495 R7 2.03007 -0.00010 0.00000 -0.00015 -0.00015 2.02993 R8 2.03323 0.00009 0.00000 0.00018 0.00018 2.03340 R9 5.05813 -0.00001 0.00000 -0.00330 -0.00330 5.05483 R10 3.81657 -0.00003 0.00000 -0.00265 -0.00264 3.81393 R11 4.64323 -0.00007 0.00000 -0.00436 -0.00436 4.63888 R12 4.51721 0.00015 0.00000 0.00253 0.00253 4.51974 R13 2.03334 -0.00003 0.00000 -0.00009 -0.00009 2.03325 R14 2.02990 0.00015 0.00000 0.00036 0.00036 2.03025 R15 5.05738 0.00009 0.00000 0.00037 0.00036 5.05774 R16 3.81929 -0.00002 0.00000 -0.00432 -0.00432 3.81497 R17 4.52522 -0.00020 0.00000 -0.00868 -0.00868 4.51654 R18 4.64325 0.00006 0.00000 -0.00253 -0.00253 4.64073 R19 5.24700 0.00001 0.00000 -0.00205 -0.00206 5.24494 R20 4.51720 0.00015 0.00000 0.00254 0.00254 4.51974 R21 4.64325 -0.00007 0.00000 -0.00439 -0.00439 4.63887 R22 4.64325 0.00006 0.00000 -0.00251 -0.00251 4.64074 R23 4.52521 -0.00020 0.00000 -0.00867 -0.00867 4.51654 R24 2.03309 -0.00001 0.00000 -0.00004 -0.00004 2.03305 R25 2.62535 -0.00004 0.00000 0.00043 0.00044 2.62579 R26 2.62473 0.00035 0.00000 0.00072 0.00072 2.62545 R27 2.02989 0.00015 0.00000 0.00036 0.00036 2.03025 R28 2.03334 -0.00003 0.00000 -0.00009 -0.00009 2.03325 R29 2.03323 0.00008 0.00000 0.00018 0.00017 2.03340 R30 2.03007 -0.00010 0.00000 -0.00015 -0.00015 2.02993 A1 2.06307 -0.00005 0.00000 -0.00025 -0.00024 2.06283 A2 2.06286 -0.00004 0.00000 -0.00031 -0.00031 2.06256 A3 2.10290 0.00009 0.00000 0.00016 0.00016 2.10306 A4 2.07468 0.00002 0.00000 -0.00008 -0.00008 2.07460 A5 2.07692 0.00003 0.00000 0.00011 0.00011 2.07703 A6 1.98654 -0.00003 0.00000 -0.00049 -0.00049 1.98605 A7 2.07680 0.00005 0.00000 0.00033 0.00033 2.07713 A8 2.07471 -0.00001 0.00000 0.00000 0.00000 2.07471 A9 1.98672 -0.00003 0.00000 -0.00036 -0.00036 1.98636 A10 2.06287 -0.00004 0.00000 -0.00031 -0.00031 2.06256 A11 2.06307 -0.00005 0.00000 -0.00024 -0.00024 2.06283 A12 2.10290 0.00009 0.00000 0.00016 0.00016 2.10306 A13 2.07471 -0.00001 0.00000 0.00000 0.00000 2.07471 A14 2.07680 0.00005 0.00000 0.00033 0.00033 2.07713 A15 1.98672 -0.00003 0.00000 -0.00036 -0.00036 1.98636 A16 2.07692 0.00003 0.00000 0.00011 0.00012 2.07703 A17 2.07468 0.00002 0.00000 -0.00008 -0.00008 2.07460 A18 1.98654 -0.00003 0.00000 -0.00049 -0.00049 1.98605 D1 -2.87131 -0.00002 0.00000 0.00068 0.00068 -2.87064 D2 -0.31619 0.00000 0.00000 -0.00031 -0.00031 -0.31649 D3 0.62461 -0.00004 0.00000 0.00197 0.00198 0.62659 D4 -3.10344 -0.00001 0.00000 0.00099 0.00099 -3.10245 D5 0.31514 -0.00002 0.00000 0.00032 0.00032 0.31546 D6 2.87049 -0.00001 0.00000 0.00015 0.00015 2.87064 D7 3.10244 -0.00001 0.00000 -0.00096 -0.00097 3.10147 D8 -0.62540 0.00001 0.00000 -0.00113 -0.00113 -0.62653 D9 2.87049 -0.00001 0.00000 0.00015 0.00015 2.87064 D10 0.31514 -0.00002 0.00000 0.00033 0.00033 0.31546 D11 -0.62540 0.00001 0.00000 -0.00114 -0.00114 -0.62653 D12 3.10244 0.00000 0.00000 -0.00096 -0.00097 3.10147 D13 -0.31619 0.00000 0.00000 -0.00031 -0.00031 -0.31649 D14 -2.87131 -0.00002 0.00000 0.00068 0.00067 -2.87064 D15 -3.10345 -0.00001 0.00000 0.00100 0.00100 -3.10245 D16 0.62461 -0.00004 0.00000 0.00198 0.00198 0.62659 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.009014 0.001800 NO RMS Displacement 0.003317 0.001200 NO Predicted change in Energy=-2.677641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404211 0.000209 0.315124 2 1 0 1.769118 -0.000645 1.327194 3 6 0 0.982627 -1.205445 -0.231590 4 6 0 0.982540 1.207092 -0.229264 5 1 0 0.857177 -1.276466 -1.296063 6 1 0 1.294402 -2.125523 0.231115 7 1 0 1.293467 2.126221 0.235699 8 1 0 0.856982 1.280332 -1.293748 9 6 0 -1.404248 -0.000887 -0.315107 10 1 0 -1.769156 -0.002056 -1.327177 11 6 0 -0.983502 1.206337 0.229237 12 6 0 -0.981736 -1.206198 0.231647 13 1 0 -0.857999 1.279710 1.293718 14 1 0 -1.295136 2.125211 -0.235758 15 1 0 -1.292804 -2.126531 -0.231025 16 1 0 -0.856229 -1.277087 1.296122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389328 2.121301 0.000000 4 C 1.389508 2.121296 2.412538 0.000000 5 H 2.127221 3.056278 1.074190 2.705890 0.000000 6 H 2.130223 2.437591 1.076031 3.378687 1.801203 7 H 2.130375 2.437451 3.378606 1.075948 3.756984 8 H 2.127591 3.056507 2.706114 1.074362 2.556800 9 C 2.878303 3.573151 2.674902 2.676441 2.775503 10 H 3.573152 4.423242 3.196992 3.199888 2.919368 11 C 2.676433 3.199880 3.145587 2.018797 3.446586 12 C 2.674907 3.196996 2.018244 3.145598 2.391743 13 H 2.777114 2.922700 3.448255 2.390049 4.022789 14 H 3.479307 4.043728 4.035033 2.455767 4.162704 15 H 3.477815 4.040149 2.454788 4.036117 2.545454 16 H 2.775505 2.919369 2.391741 3.446595 3.107279 6 7 8 9 10 6 H 0.000000 7 H 4.251746 0.000000 8 H 3.757178 1.801459 0.000000 9 C 3.477807 3.479317 2.777125 0.000000 10 H 4.040144 4.043737 2.922711 1.075846 0.000000 11 C 4.036104 2.455772 2.390050 1.389507 2.121295 12 C 2.454783 4.035045 3.448268 1.389328 2.121301 13 H 4.166241 2.542596 3.104214 2.127589 3.056505 14 H 4.999241 2.631186 2.542593 2.130374 2.437449 15 H 2.628157 4.999254 4.166255 2.130223 2.437592 16 H 2.545446 4.162715 4.022799 2.127221 3.056278 11 12 13 14 15 11 C 0.000000 12 C 2.412537 0.000000 13 H 1.074363 2.706113 0.000000 14 H 1.075948 3.378605 1.801460 0.000000 15 H 3.378686 1.076030 3.757177 4.251745 0.000000 16 H 2.705889 1.074191 2.556799 3.756984 1.801203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.412190 -0.000634 0.277263 2 1 0 1.804165 -0.001670 1.279161 3 6 0 0.975530 -1.206090 -0.257932 4 6 0 0.976577 1.206447 -0.255586 5 1 0 0.821486 -1.277035 -1.318649 6 1 0 1.299218 -2.126315 0.196219 7 1 0 1.300297 2.125429 0.200859 8 1 0 0.822490 1.279764 -1.316311 9 6 0 -1.412192 -0.000471 -0.277262 10 1 0 -1.804168 -0.001458 -1.279160 11 6 0 -0.976432 1.206556 0.255587 12 6 0 -0.975674 -1.205980 0.257930 13 1 0 -0.822334 1.279852 1.316311 14 1 0 -1.300042 2.125577 -0.200858 15 1 0 -1.299473 -2.126166 -0.196221 16 1 0 -0.821636 -1.276945 1.318647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903102 4.0381732 2.4730346 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 231.7995567381 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321105 A.U. after 14 cycles Convg = 0.4743D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002673 0.000313307 0.000011728 2 1 0.000007731 -0.000017631 0.000005048 3 6 0.000077196 -0.000101607 0.000087448 4 6 0.000132211 -0.000234213 -0.000219552 5 1 -0.000060047 0.000009105 -0.000047917 6 1 0.000053928 0.000029857 0.000003448 7 1 0.000039169 0.000016074 0.000018464 8 1 0.000094291 -0.000015895 0.000067039 9 6 -0.000002670 0.000313041 -0.000012484 10 1 -0.000007806 -0.000017777 -0.000005104 11 6 -0.000132304 -0.000232418 0.000220149 12 6 -0.000076716 -0.000100674 -0.000086928 13 1 -0.000094377 -0.000015766 -0.000067206 14 1 -0.000039468 0.000015922 -0.000018165 15 1 -0.000053731 0.000029525 -0.000003714 16 1 0.000059920 0.000009150 0.000047747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313307 RMS 0.000105712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192232 RMS 0.000061520 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 Eigenvalues --- -0.03865 0.00460 0.01611 0.01714 0.01953 Eigenvalues --- 0.01986 0.02142 0.02321 0.02428 0.02495 Eigenvalues --- 0.02680 0.02680 0.02870 0.03170 0.04443 Eigenvalues --- 0.05320 0.10076 0.13694 0.14140 0.14473 Eigenvalues --- 0.14919 0.15350 0.15365 0.15520 0.15635 Eigenvalues --- 0.15728 0.16037 0.19500 0.32276 0.32633 Eigenvalues --- 0.33171 0.33635 0.34273 0.34968 0.36023 Eigenvalues --- 0.36481 0.36486 0.37579 0.42364 0.42900 Eigenvalues --- 0.48122 0.491021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00078 -0.09925 0.11754 -0.11710 0.16104 R6 R7 R8 R9 R10 1 -0.04112 -0.00714 -0.00653 0.16087 0.39069 R11 R12 R13 R14 R15 1 0.24015 0.12192 0.00625 0.00560 -0.11670 R16 R17 R18 R19 R20 1 -0.36592 -0.10590 -0.17192 -0.04112 0.12204 R21 R22 R23 R24 R25 1 0.23996 -0.17171 -0.10578 -0.00079 0.11746 R26 R27 R28 R29 R30 1 -0.09925 0.00562 0.00629 -0.00655 -0.00711 A1 A2 A3 A4 A5 1 0.00992 -0.01363 0.00520 0.05880 0.04984 A6 A7 A8 A9 A10 1 0.03214 -0.06474 -0.06610 -0.02621 -0.01363 A11 A12 A13 A14 A15 1 0.00994 0.00518 -0.06613 -0.06473 -0.02620 A16 A17 A18 D1 D2 1 0.04988 0.05879 0.03213 -0.11489 0.15297 D3 D4 D5 D6 D7 1 -0.11677 0.15108 0.16074 -0.13548 0.16731 D8 D9 D10 D11 D12 1 -0.12891 -0.13552 0.16073 -0.12895 0.16730 D13 D14 D15 D16 1 0.15302 -0.11487 0.15114 -0.11675 RFO step: Lambda0=9.065307095D-08 Lambda=-2.95724128D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160417 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R2 2.62545 0.00002 0.00000 -0.00039 -0.00039 2.62505 R3 2.62579 -0.00019 0.00000 -0.00032 -0.00032 2.62547 R4 5.05772 -0.00008 0.00000 0.00216 0.00216 5.05989 R5 5.05484 0.00010 0.00000 0.00381 0.00381 5.05866 R6 5.24495 0.00004 0.00000 0.00260 0.00260 5.24755 R7 2.02993 0.00009 0.00000 0.00005 0.00005 2.02997 R8 2.03340 -0.00004 0.00000 0.00000 0.00000 2.03341 R9 5.05483 0.00010 0.00000 0.00382 0.00382 5.05865 R10 3.81393 0.00000 0.00000 0.00516 0.00516 3.81909 R11 4.63888 0.00005 0.00000 0.00521 0.00521 4.64409 R12 4.51974 -0.00008 0.00000 0.00213 0.00213 4.52186 R13 2.03325 0.00002 0.00000 0.00003 0.00003 2.03327 R14 2.03025 -0.00013 0.00000 -0.00012 -0.00012 2.03013 R15 5.05774 -0.00008 0.00000 0.00215 0.00215 5.05989 R16 3.81497 0.00008 0.00000 0.00501 0.00501 3.81999 R17 4.51654 0.00010 0.00000 0.00547 0.00547 4.52200 R18 4.64073 0.00003 0.00000 0.00446 0.00446 4.64519 R19 5.24494 0.00004 0.00000 0.00260 0.00260 5.24754 R20 4.51974 -0.00008 0.00000 0.00213 0.00213 4.52186 R21 4.63887 0.00005 0.00000 0.00522 0.00522 4.64408 R22 4.64074 0.00003 0.00000 0.00446 0.00446 4.64519 R23 4.51654 0.00010 0.00000 0.00546 0.00546 4.52201 R24 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R25 2.62579 -0.00019 0.00000 -0.00032 -0.00032 2.62547 R26 2.62545 0.00002 0.00000 -0.00039 -0.00039 2.62505 R27 2.03025 -0.00013 0.00000 -0.00012 -0.00012 2.03013 R28 2.03325 0.00002 0.00000 0.00003 0.00002 2.03327 R29 2.03340 -0.00004 0.00000 0.00000 0.00000 2.03340 R30 2.02993 0.00009 0.00000 0.00005 0.00005 2.02997 A1 2.06283 0.00002 0.00000 0.00011 0.00011 2.06294 A2 2.06256 0.00006 0.00000 0.00009 0.00009 2.06265 A3 2.10306 -0.00008 0.00000 0.00023 0.00023 2.10329 A4 2.07460 -0.00001 0.00000 0.00022 0.00022 2.07482 A5 2.07703 -0.00003 0.00000 0.00009 0.00009 2.07713 A6 1.98605 0.00004 0.00000 0.00042 0.00042 1.98647 A7 2.07713 -0.00002 0.00000 -0.00004 -0.00004 2.07708 A8 2.07471 -0.00001 0.00000 0.00002 0.00002 2.07474 A9 1.98636 0.00002 0.00000 0.00030 0.00030 1.98667 A10 2.06256 0.00006 0.00000 0.00009 0.00009 2.06265 A11 2.06283 0.00002 0.00000 0.00011 0.00011 2.06294 A12 2.10306 -0.00008 0.00000 0.00023 0.00023 2.10329 A13 2.07471 0.00000 0.00000 0.00002 0.00002 2.07474 A14 2.07713 -0.00002 0.00000 -0.00004 -0.00004 2.07708 A15 1.98636 0.00002 0.00000 0.00030 0.00030 1.98667 A16 2.07703 -0.00003 0.00000 0.00009 0.00009 2.07713 A17 2.07460 -0.00001 0.00000 0.00022 0.00022 2.07482 A18 1.98605 0.00004 0.00000 0.00042 0.00042 1.98647 D1 -2.87064 -0.00001 0.00000 -0.00067 -0.00067 -2.87131 D2 -0.31649 0.00000 0.00000 0.00081 0.00081 -0.31569 D3 0.62659 -0.00003 0.00000 -0.00204 -0.00204 0.62455 D4 -3.10245 -0.00002 0.00000 -0.00056 -0.00056 -3.10301 D5 0.31546 0.00000 0.00000 -0.00022 -0.00022 0.31524 D6 2.87064 -0.00001 0.00000 0.00040 0.00040 2.87104 D7 3.10147 0.00001 0.00000 0.00115 0.00115 3.10263 D8 -0.62653 0.00000 0.00000 0.00177 0.00177 -0.62476 D9 2.87064 -0.00001 0.00000 0.00040 0.00040 2.87104 D10 0.31546 0.00000 0.00000 -0.00022 -0.00022 0.31524 D11 -0.62653 0.00000 0.00000 0.00178 0.00178 -0.62476 D12 3.10147 0.00001 0.00000 0.00116 0.00115 3.10263 D13 -0.31649 0.00000 0.00000 0.00081 0.00081 -0.31569 D14 -2.87064 -0.00001 0.00000 -0.00067 -0.00067 -2.87131 D15 -3.10245 -0.00002 0.00000 -0.00057 -0.00057 -3.10301 D16 0.62659 -0.00003 0.00000 -0.00204 -0.00204 0.62455 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.003704 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-1.433167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404714 0.000575 0.315187 2 1 0 1.769599 0.000539 1.327270 3 6 0 0.984174 -1.205454 -0.230974 4 6 0 0.983630 1.206915 -0.230425 5 1 0 0.858159 -1.277047 -1.295367 6 1 0 1.295992 -2.125135 0.232492 7 1 0 1.294790 2.126384 0.233739 8 1 0 0.857788 1.278995 -1.294888 9 6 0 -1.404750 -0.000520 -0.315171 10 1 0 -1.769636 -0.000872 -1.327254 11 6 0 -0.984593 1.206161 0.230398 12 6 0 -0.983282 -1.206207 0.231031 13 1 0 -0.858806 1.278375 1.294859 14 1 0 -1.296460 2.125375 -0.233798 15 1 0 -1.294393 -2.126144 -0.232402 16 1 0 -0.857211 -1.277665 1.295426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389119 2.121188 0.000000 4 C 1.389338 2.121203 2.412369 0.000000 5 H 2.127187 3.056334 1.074215 2.705533 0.000000 6 H 2.130095 2.437486 1.076032 3.378523 1.801473 7 H 2.130207 2.437308 3.378400 1.075961 3.756615 8 H 2.127399 3.056397 2.705619 1.074296 2.556042 9 C 2.879313 3.574088 2.676922 2.677581 2.776880 10 H 3.574089 4.424103 3.199425 3.200352 2.921463 11 C 2.677576 3.200348 3.147189 2.021450 3.448191 12 C 2.676926 3.199426 2.020973 3.147195 2.392868 13 H 2.777778 2.922743 3.448789 2.392941 4.023359 14 H 3.480302 4.043832 4.036796 2.458128 4.164828 15 H 3.479650 4.042697 2.457547 4.037161 2.546437 16 H 2.776882 2.921464 2.392867 3.448196 3.107202 6 7 8 9 10 6 H 0.000000 7 H 4.251520 0.000000 8 H 3.756729 1.801594 0.000000 9 C 3.479645 3.480308 2.777784 0.000000 10 H 4.042694 4.043838 2.922750 1.075850 0.000000 11 C 4.037154 2.458131 2.392942 1.389337 2.121203 12 C 2.457544 4.036803 3.448796 1.389119 2.121187 13 H 4.166012 2.546187 3.107005 2.127398 3.056396 14 H 5.000507 2.633091 2.546185 2.130207 2.437308 15 H 2.631771 5.000515 4.166021 2.130095 2.437486 16 H 2.546432 4.164834 4.023365 2.127187 3.056333 11 12 13 14 15 11 C 0.000000 12 C 2.412369 0.000000 13 H 1.074297 2.705618 0.000000 14 H 1.075962 3.378400 1.801594 0.000000 15 H 3.378523 1.076031 3.756728 4.251520 0.000000 16 H 2.705533 1.074215 2.556041 3.756615 1.801473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.412598 -0.000270 0.277804 2 1 0 1.804203 -0.000477 1.279852 3 6 0 0.977214 -1.206114 -0.257017 4 6 0 0.977693 1.206255 -0.256436 5 1 0 0.822978 -1.277634 -1.317694 6 1 0 1.300832 -2.125934 0.198007 7 1 0 1.301441 2.125586 0.199317 8 1 0 0.823689 1.278408 -1.317186 9 6 0 -1.412599 -0.000180 -0.277804 10 1 0 -1.804205 -0.000361 -1.279851 11 6 0 -0.977613 1.206316 0.256437 12 6 0 -0.977294 -1.206053 0.257016 13 1 0 -0.823602 1.278457 1.317186 14 1 0 -1.301300 2.125668 -0.199316 15 1 0 -1.300973 -2.125851 -0.198007 16 1 0 -0.823061 -1.277584 1.317693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905515 4.0319785 2.4710159 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 231.7404160764 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322267 A.U. after 10 cycles Convg = 0.2544D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018176 0.000220267 0.000017269 2 1 0.000002854 -0.000016218 0.000001039 3 6 -0.000044029 -0.000135130 0.000020001 4 6 -0.000040946 -0.000118966 -0.000021568 5 1 -0.000024732 0.000003430 -0.000014512 6 1 -0.000015014 0.000026362 -0.000006825 7 1 -0.000011593 0.000017489 0.000005741 8 1 -0.000005626 0.000002048 0.000046589 9 6 0.000018045 0.000220186 -0.000017608 10 1 -0.000002865 -0.000016250 -0.000001069 11 6 0.000040998 -0.000117960 0.000021848 12 6 0.000044398 -0.000134321 -0.000019604 13 1 0.000005506 0.000002121 -0.000046741 14 1 0.000011388 0.000017392 -0.000005578 15 1 0.000015116 0.000026127 0.000006600 16 1 0.000024676 0.000003421 0.000014418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220267 RMS 0.000061427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094054 RMS 0.000028504 Search for a saddle point. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 Eigenvalues --- -0.03770 0.00878 0.01611 0.01611 0.01953 Eigenvalues --- 0.01986 0.02149 0.02320 0.02397 0.02494 Eigenvalues --- 0.02664 0.02679 0.02867 0.03214 0.04792 Eigenvalues --- 0.05332 0.10089 0.13699 0.14134 0.14478 Eigenvalues --- 0.14924 0.15353 0.15383 0.15523 0.15636 Eigenvalues --- 0.15716 0.16039 0.19531 0.32280 0.32636 Eigenvalues --- 0.33178 0.33714 0.34372 0.35006 0.36025 Eigenvalues --- 0.36481 0.36487 0.37563 0.42181 0.42903 Eigenvalues --- 0.47857 0.491091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00071 0.09230 -0.11434 0.13705 -0.15482 R6 R7 R8 R9 R10 1 0.05488 0.00707 0.00900 -0.15481 -0.37275 R11 R12 R13 R14 R15 1 -0.22107 -0.08766 -0.00753 -0.00405 0.13688 R16 R17 R18 R19 R20 1 0.38191 0.11027 0.18666 0.05481 -0.08772 R21 R22 R23 R24 R25 1 -0.22107 0.18660 0.11023 0.00072 -0.11427 R26 R27 R28 R29 R30 1 0.09230 -0.00405 -0.00756 0.00900 0.00705 A1 A2 A3 A4 A5 1 -0.00790 0.01219 -0.00634 -0.06012 -0.05263 A6 A7 A8 A9 A10 1 -0.03253 0.06377 0.06642 0.02865 0.01219 A11 A12 A13 A14 A15 1 -0.00792 -0.00631 0.06645 0.06376 0.02864 A16 A17 A18 D1 D2 1 -0.05266 -0.06013 -0.03252 0.11788 -0.15910 D3 D4 D5 D6 D7 1 0.12182 -0.15515 -0.16181 0.13879 -0.16974 D8 D9 D10 D11 D12 1 0.13086 0.13884 -0.16180 0.13090 -0.16975 D13 D14 D15 D16 1 -0.15917 0.11785 -0.15522 0.12181 RFO step: Lambda0=2.546988453D-08 Lambda=-4.10556401D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058649 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62505 0.00009 0.00000 0.00023 0.00023 2.62529 R3 2.62547 -0.00008 0.00000 -0.00007 -0.00007 2.62540 R4 5.05989 -0.00005 0.00000 -0.00149 -0.00149 5.05839 R5 5.05866 0.00003 0.00000 -0.00045 -0.00045 5.05821 R6 5.24755 0.00002 0.00000 -0.00006 -0.00006 5.24749 R7 2.02997 0.00003 0.00000 0.00007 0.00007 2.03004 R8 2.03341 -0.00002 0.00000 -0.00006 -0.00006 2.03335 R9 5.05865 0.00003 0.00000 -0.00044 -0.00044 5.05821 R10 3.81909 -0.00003 0.00000 -0.00119 -0.00119 3.81790 R11 4.64409 -0.00002 0.00000 -0.00094 -0.00094 4.64315 R12 4.52186 -0.00003 0.00000 -0.00124 -0.00124 4.52062 R13 2.03327 0.00002 0.00000 0.00004 0.00004 2.03332 R14 2.03013 -0.00004 0.00000 -0.00013 -0.00013 2.03000 R15 5.05989 -0.00005 0.00000 -0.00150 -0.00150 5.05839 R16 3.81999 0.00000 0.00000 -0.00179 -0.00179 3.81819 R17 4.52200 -0.00002 0.00000 -0.00123 -0.00123 4.52077 R18 4.64519 -0.00001 0.00000 -0.00165 -0.00165 4.64354 R19 5.24754 0.00002 0.00000 -0.00005 -0.00005 5.24749 R20 4.52186 -0.00003 0.00000 -0.00125 -0.00125 4.52062 R21 4.64408 -0.00002 0.00000 -0.00093 -0.00093 4.64315 R22 4.64519 -0.00001 0.00000 -0.00166 -0.00166 4.64354 R23 4.52201 -0.00002 0.00000 -0.00124 -0.00124 4.52077 R24 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R25 2.62547 -0.00008 0.00000 -0.00007 -0.00007 2.62540 R26 2.62505 0.00009 0.00000 0.00023 0.00023 2.62529 R27 2.03013 -0.00004 0.00000 -0.00013 -0.00013 2.03000 R28 2.03327 0.00002 0.00000 0.00004 0.00004 2.03332 R29 2.03340 -0.00002 0.00000 -0.00006 -0.00006 2.03335 R30 2.02997 0.00003 0.00000 0.00007 0.00007 2.03004 A1 2.06294 -0.00001 0.00000 -0.00005 -0.00005 2.06289 A2 2.06265 0.00003 0.00000 0.00011 0.00011 2.06275 A3 2.10329 -0.00001 0.00000 -0.00014 -0.00014 2.10315 A4 2.07482 -0.00001 0.00000 -0.00006 -0.00006 2.07475 A5 2.07713 0.00000 0.00000 -0.00003 -0.00003 2.07710 A6 1.98647 0.00001 0.00000 -0.00002 -0.00002 1.98645 A7 2.07708 0.00001 0.00000 -0.00003 -0.00003 2.07706 A8 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 A9 1.98667 -0.00001 0.00000 -0.00011 -0.00011 1.98655 A10 2.06265 0.00003 0.00000 0.00011 0.00011 2.06275 A11 2.06294 -0.00001 0.00000 -0.00005 -0.00005 2.06289 A12 2.10329 -0.00001 0.00000 -0.00014 -0.00014 2.10315 A13 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 A14 2.07708 0.00001 0.00000 -0.00003 -0.00003 2.07706 A15 1.98667 -0.00001 0.00000 -0.00011 -0.00011 1.98655 A16 2.07713 0.00000 0.00000 -0.00003 -0.00003 2.07710 A17 2.07482 -0.00001 0.00000 -0.00006 -0.00006 2.07475 A18 1.98647 0.00001 0.00000 -0.00002 -0.00002 1.98645 D1 -2.87131 -0.00001 0.00000 0.00029 0.00029 -2.87102 D2 -0.31569 0.00000 0.00000 0.00006 0.00006 -0.31562 D3 0.62455 -0.00002 0.00000 0.00051 0.00051 0.62506 D4 -3.10301 -0.00001 0.00000 0.00028 0.00028 -3.10273 D5 0.31524 -0.00001 0.00000 0.00037 0.00037 0.31561 D6 2.87104 0.00000 0.00000 0.00006 0.00006 2.87111 D7 3.10263 0.00000 0.00000 0.00012 0.00012 3.10274 D8 -0.62476 0.00000 0.00000 -0.00019 -0.00019 -0.62495 D9 2.87104 0.00000 0.00000 0.00006 0.00006 2.87111 D10 0.31524 -0.00001 0.00000 0.00037 0.00037 0.31561 D11 -0.62476 0.00000 0.00000 -0.00019 -0.00019 -0.62494 D12 3.10263 0.00000 0.00000 0.00012 0.00012 3.10274 D13 -0.31569 0.00000 0.00000 0.00006 0.00006 -0.31562 D14 -2.87131 -0.00001 0.00000 0.00029 0.00029 -2.87102 D15 -3.10301 -0.00001 0.00000 0.00028 0.00028 -3.10273 D16 0.62455 -0.00002 0.00000 0.00051 0.00051 0.62506 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001337 0.001800 YES RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-1.925406D-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) 1.3891 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.6776 -DE/DX = 0.0 ! ! R5 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R6 R(1,16) 2.7769 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,6) 1.076 -DE/DX = 0.0 ! ! R9 R(3,9) 2.6769 -DE/DX = 0.0 ! ! R10 R(3,12) 2.021 -DE/DX = 0.0 ! ! R11 R(3,15) 2.4575 -DE/DX = 0.0 ! ! R12 R(3,16) 2.3929 -DE/DX = 0.0 ! ! R13 R(4,7) 1.076 -DE/DX = 0.0 ! ! R14 R(4,8) 1.0743 -DE/DX = 0.0 ! ! R15 R(4,9) 2.6776 -DE/DX = -0.0001 ! ! R16 R(4,11) 2.0214 -DE/DX = 0.0 ! ! R17 R(4,13) 2.3929 -DE/DX = 0.0 ! ! R18 R(4,14) 2.4581 -DE/DX = 0.0 ! ! R19 R(5,9) 2.7769 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3929 -DE/DX = 0.0 ! ! R21 R(6,12) 2.4575 -DE/DX = 0.0 ! ! R22 R(7,11) 2.4581 -DE/DX = 0.0 ! ! R23 R(8,11) 2.3929 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R26 R(9,12) 1.3891 -DE/DX = 0.0001 ! ! R27 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R28 R(11,14) 1.076 -DE/DX = 0.0 ! ! R29 R(12,15) 1.076 -DE/DX = 0.0 ! ! R30 R(12,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1976 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1811 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5096 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8784 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.0106 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8166 -DE/DX = 0.0 ! ! A7 A(1,4,7) 119.0081 -DE/DX = 0.0 ! ! A8 A(1,4,8) 118.8736 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8275 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1811 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1976 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.5096 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8736 -DE/DX = 0.0 ! ! A14 A(9,11,14) 119.0081 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8276 -DE/DX = 0.0 ! ! A16 A(9,12,15) 119.0106 -DE/DX = 0.0 ! ! A17 A(9,12,16) 118.8784 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8166 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -164.5138 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -18.0875 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) 35.7841 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) -177.7896 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 18.0619 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 164.4986 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 177.7674 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -35.796 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) 164.4986 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) 18.0619 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) -35.796 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) 177.7673 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) -18.0875 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) -164.5138 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) -177.7896 -DE/DX = 0.0 ! ! D16 D(11,9,12,16) 35.7841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404714 0.000575 0.315187 2 1 0 1.769599 0.000539 1.327270 3 6 0 0.984174 -1.205454 -0.230974 4 6 0 0.983630 1.206915 -0.230425 5 1 0 0.858159 -1.277047 -1.295367 6 1 0 1.295992 -2.125135 0.232492 7 1 0 1.294790 2.126384 0.233739 8 1 0 0.857788 1.278995 -1.294888 9 6 0 -1.404750 -0.000520 -0.315171 10 1 0 -1.769636 -0.000872 -1.327254 11 6 0 -0.984593 1.206161 0.230398 12 6 0 -0.983282 -1.206207 0.231031 13 1 0 -0.858806 1.278375 1.294859 14 1 0 -1.296460 2.125375 -0.233798 15 1 0 -1.294393 -2.126144 -0.232402 16 1 0 -0.857211 -1.277665 1.295426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389119 2.121188 0.000000 4 C 1.389338 2.121203 2.412369 0.000000 5 H 2.127187 3.056334 1.074215 2.705533 0.000000 6 H 2.130095 2.437486 1.076032 3.378523 1.801473 7 H 2.130207 2.437308 3.378400 1.075961 3.756615 8 H 2.127399 3.056397 2.705619 1.074296 2.556042 9 C 2.879313 3.574088 2.676922 2.677581 2.776880 10 H 3.574089 4.424103 3.199425 3.200352 2.921463 11 C 2.677576 3.200348 3.147189 2.021450 3.448191 12 C 2.676926 3.199426 2.020973 3.147195 2.392868 13 H 2.777778 2.922743 3.448789 2.392941 4.023359 14 H 3.480302 4.043832 4.036796 2.458128 4.164828 15 H 3.479650 4.042697 2.457547 4.037161 2.546437 16 H 2.776882 2.921464 2.392867 3.448196 3.107202 6 7 8 9 10 6 H 0.000000 7 H 4.251520 0.000000 8 H 3.756729 1.801594 0.000000 9 C 3.479645 3.480308 2.777784 0.000000 10 H 4.042694 4.043838 2.922750 1.075850 0.000000 11 C 4.037154 2.458131 2.392942 1.389337 2.121203 12 C 2.457544 4.036803 3.448796 1.389119 2.121187 13 H 4.166012 2.546187 3.107005 2.127398 3.056396 14 H 5.000507 2.633091 2.546185 2.130207 2.437308 15 H 2.631771 5.000515 4.166021 2.130095 2.437486 16 H 2.546432 4.164834 4.023365 2.127187 3.056333 11 12 13 14 15 11 C 0.000000 12 C 2.412369 0.000000 13 H 1.074297 2.705618 0.000000 14 H 1.075962 3.378400 1.801594 0.000000 15 H 3.378523 1.076031 3.756728 4.251520 0.000000 16 H 2.705533 1.074215 2.556041 3.756615 1.801473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.412598 -0.000270 0.277804 2 1 0 1.804203 -0.000477 1.279852 3 6 0 0.977214 -1.206114 -0.257017 4 6 0 0.977693 1.206255 -0.256436 5 1 0 0.822978 -1.277634 -1.317694 6 1 0 1.300832 -2.125934 0.198007 7 1 0 1.301441 2.125586 0.199317 8 1 0 0.823689 1.278408 -1.317186 9 6 0 -1.412599 -0.000180 -0.277804 10 1 0 -1.804205 -0.000361 -1.279851 11 6 0 -0.977613 1.206316 0.256437 12 6 0 -0.977294 -1.206053 0.257016 13 1 0 -0.823602 1.278457 1.317186 14 1 0 -1.301300 2.125668 -0.199316 15 1 0 -1.300973 -2.125851 -0.198007 16 1 0 -0.823061 -1.277584 1.317693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905515 4.0319785 2.4710159 ********************************************************************** 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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03229 -0.95514 -0.87207 Alpha occ. eigenvalues -- -0.76455 -0.74764 -0.65469 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50789 -0.50749 -0.50302 Alpha occ. eigenvalues -- -0.47901 -0.33696 -0.28115 Alpha virt. eigenvalues -- 0.14424 0.20655 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34099 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41867 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57361 0.87999 0.88836 0.89363 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98267 1.06964 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12134 1.14682 1.20022 Alpha virt. eigenvalues -- 1.26117 1.28957 1.29578 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40627 1.41948 1.43379 Alpha virt. eigenvalues -- 1.45969 1.48858 1.61262 1.62743 1.67675 Alpha virt. eigenvalues -- 1.77705 1.95793 2.00049 2.28231 2.30770 Alpha virt. eigenvalues -- 2.75372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303597 0.407682 0.438401 0.438518 -0.049745 -0.044492 2 H 0.407682 0.468726 -0.042374 -0.042377 0.002275 -0.002379 3 C 0.438401 -0.042374 5.372892 -0.112818 0.397089 0.387651 4 C 0.438518 -0.042377 -0.112818 5.372605 0.000550 0.003385 5 H -0.049745 0.002275 0.397089 0.000550 0.474374 -0.024078 6 H -0.044492 -0.002379 0.387651 0.003385 -0.024078 0.471767 7 H -0.044493 -0.002377 0.003384 0.387651 -0.000041 -0.000062 8 H -0.049743 0.002274 0.000556 0.397064 0.001855 -0.000042 9 C -0.052594 0.000010 -0.055766 -0.055651 -0.006377 0.001081 10 H 0.000010 0.000004 0.000215 0.000218 0.000398 -0.000016 11 C -0.055651 0.000218 -0.018444 0.093360 0.000460 0.000187 12 C -0.055766 0.000215 0.093385 -0.018443 -0.020956 -0.010540 13 H -0.006367 0.000396 0.000460 -0.020944 -0.000005 -0.000011 14 H 0.001078 -0.000016 0.000187 -0.010514 -0.000011 0.000000 15 H 0.001081 -0.000016 -0.010540 0.000187 -0.000560 -0.000291 16 H -0.006377 0.000398 -0.020956 0.000460 0.000956 -0.000560 7 8 9 10 11 12 1 C -0.044493 -0.049743 -0.052594 0.000010 -0.055651 -0.055766 2 H -0.002377 0.002274 0.000010 0.000004 0.000218 0.000215 3 C 0.003384 0.000556 -0.055766 0.000215 -0.018444 0.093385 4 C 0.387651 0.397064 -0.055651 0.000218 0.093360 -0.018443 5 H -0.000041 0.001855 -0.006377 0.000398 0.000460 -0.020956 6 H -0.000062 -0.000042 0.001081 -0.000016 0.000187 -0.010540 7 H 0.471770 -0.024077 0.001078 -0.000016 -0.010514 0.000187 8 H -0.024077 0.474409 -0.006366 0.000396 -0.020944 0.000460 9 C 0.001078 -0.006366 5.303597 0.407682 0.438519 0.438401 10 H -0.000016 0.000396 0.407682 0.468726 -0.042377 -0.042374 11 C -0.010514 -0.020944 0.438519 -0.042377 5.372606 -0.112818 12 C 0.000187 0.000460 0.438401 -0.042374 -0.112818 5.372892 13 H -0.000561 0.000955 -0.049743 0.002274 0.397064 0.000556 14 H -0.000289 -0.000561 -0.044493 -0.002377 0.387651 0.003384 15 H 0.000000 -0.000011 -0.044492 -0.002379 0.003385 0.387651 16 H -0.000011 -0.000005 -0.049745 0.002275 0.000550 0.397089 13 14 15 16 1 C -0.006367 0.001078 0.001081 -0.006377 2 H 0.000396 -0.000016 -0.000016 0.000398 3 C 0.000460 0.000187 -0.010540 -0.020956 4 C -0.020944 -0.010514 0.000187 0.000460 5 H -0.000005 -0.000011 -0.000560 0.000956 6 H -0.000011 0.000000 -0.000291 -0.000560 7 H -0.000561 -0.000289 0.000000 -0.000011 8 H 0.000955 -0.000561 -0.000011 -0.000005 9 C -0.049743 -0.044493 -0.044492 -0.049745 10 H 0.002274 -0.002377 -0.002379 0.002275 11 C 0.397064 0.387651 0.003385 0.000550 12 C 0.000556 0.003384 0.387651 0.397089 13 H 0.474409 -0.024077 -0.000042 0.001855 14 H -0.024077 0.471770 -0.000062 -0.000041 15 H -0.000042 -0.000062 0.471766 -0.024078 16 H 0.001855 -0.000041 -0.024078 0.474374 Mulliken atomic charges: 1 1 C -0.225140 2 H 0.207342 3 C -0.433321 4 C -0.433252 5 H 0.223817 6 H 0.218403 7 H 0.218372 8 H 0.223779 9 C -0.225140 10 H 0.207342 11 C -0.433252 12 C -0.433321 13 H 0.223779 14 H 0.218372 15 H 0.218403 16 H 0.223818 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017798 2 H 0.000000 3 C 0.008899 4 C 0.008899 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.017798 10 H 0.000000 11 C 0.008899 12 C 0.008900 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3721 YY= -35.6425 ZZ= -36.8753 XY= 0.0003 XZ= 2.0235 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3208 ZZ= 2.0880 XY= 0.0003 XZ= 2.0235 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0049 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0013 YYZ= 0.0000 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8038 YYYY= -308.2252 ZZZZ= -86.5007 XXXY= 0.0021 XXXZ= 13.2330 YYYX= 0.0007 YYYZ= -0.0004 ZZZX= 2.6507 ZZZY= -0.0001 XXYY= -111.4972 XXZZ= -73.4846 YYZZ= -68.8255 XXYZ= -0.0002 YYXZ= 4.0239 ZZXY= 0.0001 N-N= 2.317404160764D+02 E-N=-1.001821238275D+03 KE= 2.312259476502D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|23-Mar-2011|0||# opt=(ts,modre dundant) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,1 .4047140014,0.0005753127,0.3151868831|H,1.7695988126,0.0005392867,1.32 72701245|C,0.9841740452,-1.2054539621,-0.2309740043|C,0.983629641,1.20 69148003,-0.230425076|H,0.858159299,-1.2770468017,-1.2953672043|H,1.29 59918304,-2.1251352814,0.2324916857|H,1.2947895442,2.1263843082,0.2337 391004|H,0.857788183,1.2789949929,-1.294887991|C,-1.4047503288,-0.0005 202737,-0.3151710798|H,-1.7696362043,-0.0008719448,-1.3272538451|C,-0. 9845932423,1.206161313,0.2303982093|C,-0.9832819869,-1.2062068714,0.23 10308175|H,-0.8588058176,1.2783749956,1.2948586623|H,-1.2964604767,2.1 253753011,-0.2337977002|H,-1.2943926437,-2.1261436967,-0.2324020728|H, -0.8572106563,-1.2776654787,1.2954264906||Version=IA32W-G03RevE.01|Sta te=1-A|HF=-231.6193223|RMSD=2.544e-009|RMSF=6.143e-005|Thermal=0.|Dipo le=0.0000008,-0.0002898,-0.0000001|PG=C01 [X(C6H10)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 10:33:55 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Lab\3d Module\chair_ts_opt_freq_mod_redundant_unfrozen.chk Charge = 0 Multiplicity = 1 C,0,1.4047140014,0.0005753127,0.3151868831 H,0,1.7695988126,0.0005392867,1.3272701245 C,0,0.9841740452,-1.2054539621,-0.2309740043 C,0,0.983629641,1.2069148003,-0.230425076 H,0,0.858159299,-1.2770468017,-1.2953672043 H,0,1.2959918304,-2.1251352814,0.2324916857 H,0,1.2947895442,2.1263843082,0.2337391004 H,0,0.857788183,1.2789949929,-1.294887991 C,0,-1.4047503288,-0.0005202737,-0.3151710798 H,0,-1.7696362043,-0.0008719448,-1.3272538451 C,0,-0.9845932423,1.206161313,0.2303982093 C,0,-0.9832819869,-1.2062068714,0.2310308175 H,0,-0.8588058176,1.2783749956,1.2948586623 H,0,-1.2964604767,2.1253753011,-0.2337977002 H,0,-1.2943926437,-2.1261436967,-0.2324020728 H,0,-0.8572106563,-1.2776654787,1.2954264906 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) 1.3891 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6776 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.6769 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.7769 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.6769 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.021 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.4575 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.3929 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.076 calculate D2E/DX2 analytically ! ! R14 R(4,8) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.6776 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.0214 calculate D2E/DX2 analytically ! ! R17 R(4,13) 2.3929 calculate D2E/DX2 analytically ! ! R18 R(4,14) 2.4581 calculate D2E/DX2 analytically ! ! R19 R(5,9) 2.7769 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.3929 calculate D2E/DX2 analytically ! ! R21 R(6,12) 2.4575 calculate D2E/DX2 analytically ! ! R22 R(7,11) 2.4581 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.3929 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.3891 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R29 R(12,15) 1.076 calculate D2E/DX2 analytically ! ! R30 R(12,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1976 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1811 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.5096 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 118.8784 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 119.0106 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 113.8166 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 119.0081 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 118.8736 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 113.8275 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1811 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.1976 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 120.5096 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 118.8736 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 119.0081 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 113.8276 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 119.0106 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 118.8784 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 113.8166 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) -164.5138 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -18.0875 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,5) 35.7841 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,6) -177.7896 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) 18.0619 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 164.4986 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 177.7674 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) -35.796 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) 164.4986 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) 18.0619 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) -35.796 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) 177.7673 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) -18.0875 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) -164.5138 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) -177.7896 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) 35.7841 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 1.404714 0.000575 0.315187 2 1 0 1.769599 0.000539 1.327270 3 6 0 0.984174 -1.205454 -0.230974 4 6 0 0.983630 1.206915 -0.230425 5 1 0 0.858159 -1.277047 -1.295367 6 1 0 1.295992 -2.125135 0.232492 7 1 0 1.294790 2.126384 0.233739 8 1 0 0.857788 1.278995 -1.294888 9 6 0 -1.404750 -0.000520 -0.315171 10 1 0 -1.769636 -0.000872 -1.327254 11 6 0 -0.984593 1.206161 0.230398 12 6 0 -0.983282 -1.206207 0.231031 13 1 0 -0.858806 1.278375 1.294859 14 1 0 -1.296460 2.125375 -0.233798 15 1 0 -1.294393 -2.126144 -0.232402 16 1 0 -0.857211 -1.277665 1.295426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389119 2.121188 0.000000 4 C 1.389338 2.121203 2.412369 0.000000 5 H 2.127187 3.056334 1.074215 2.705533 0.000000 6 H 2.130095 2.437486 1.076032 3.378523 1.801473 7 H 2.130207 2.437308 3.378400 1.075961 3.756615 8 H 2.127399 3.056397 2.705619 1.074296 2.556042 9 C 2.879313 3.574088 2.676922 2.677581 2.776880 10 H 3.574089 4.424103 3.199425 3.200352 2.921463 11 C 2.677576 3.200348 3.147189 2.021450 3.448191 12 C 2.676926 3.199426 2.020973 3.147195 2.392868 13 H 2.777778 2.922743 3.448789 2.392941 4.023359 14 H 3.480302 4.043832 4.036796 2.458128 4.164828 15 H 3.479650 4.042697 2.457547 4.037161 2.546437 16 H 2.776882 2.921464 2.392867 3.448196 3.107202 6 7 8 9 10 6 H 0.000000 7 H 4.251520 0.000000 8 H 3.756729 1.801594 0.000000 9 C 3.479645 3.480308 2.777784 0.000000 10 H 4.042694 4.043838 2.922750 1.075850 0.000000 11 C 4.037154 2.458131 2.392942 1.389337 2.121203 12 C 2.457544 4.036803 3.448796 1.389119 2.121187 13 H 4.166012 2.546187 3.107005 2.127398 3.056396 14 H 5.000507 2.633091 2.546185 2.130207 2.437308 15 H 2.631771 5.000515 4.166021 2.130095 2.437486 16 H 2.546432 4.164834 4.023365 2.127187 3.056333 11 12 13 14 15 11 C 0.000000 12 C 2.412369 0.000000 13 H 1.074297 2.705618 0.000000 14 H 1.075962 3.378400 1.801594 0.000000 15 H 3.378523 1.076031 3.756728 4.251520 0.000000 16 H 2.705533 1.074215 2.556041 3.756615 1.801473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.412598 -0.000270 0.277804 2 1 0 1.804203 -0.000477 1.279852 3 6 0 0.977214 -1.206114 -0.257017 4 6 0 0.977693 1.206255 -0.256436 5 1 0 0.822978 -1.277634 -1.317694 6 1 0 1.300832 -2.125934 0.198007 7 1 0 1.301441 2.125586 0.199317 8 1 0 0.823689 1.278408 -1.317186 9 6 0 -1.412599 -0.000180 -0.277804 10 1 0 -1.804205 -0.000361 -1.279851 11 6 0 -0.977613 1.206316 0.256437 12 6 0 -0.977294 -1.206053 0.257016 13 1 0 -0.823602 1.278457 1.317186 14 1 0 -1.301300 2.125668 -0.199316 15 1 0 -1.300973 -2.125851 -0.198007 16 1 0 -0.823061 -1.277584 1.317693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905515 4.0319785 2.4710159 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 231.7404160764 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: H:\Lab\3d Module\chair_ts_opt_freq_mod_redundant_unfrozen.chk 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322267 A.U. after 1 cycles Convg = 0.2089D-09 -V/T = 2.0017 S**2 = 0.0000 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. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 30 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.76D-15 Conv= 1.00D-12. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03229 -0.95514 -0.87207 Alpha occ. eigenvalues -- -0.76455 -0.74764 -0.65469 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50789 -0.50749 -0.50302 Alpha occ. eigenvalues -- -0.47901 -0.33696 -0.28115 Alpha virt. eigenvalues -- 0.14424 0.20655 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34099 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41867 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57361 0.87999 0.88836 0.89363 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98267 1.06964 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12134 1.14682 1.20022 Alpha virt. eigenvalues -- 1.26117 1.28957 1.29578 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40627 1.41948 1.43379 Alpha virt. eigenvalues -- 1.45969 1.48858 1.61262 1.62743 1.67675 Alpha virt. eigenvalues -- 1.77705 1.95793 2.00049 2.28231 2.30770 Alpha virt. eigenvalues -- 2.75372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303597 0.407682 0.438401 0.438518 -0.049745 -0.044492 2 H 0.407682 0.468726 -0.042374 -0.042377 0.002275 -0.002379 3 C 0.438401 -0.042374 5.372892 -0.112818 0.397089 0.387651 4 C 0.438518 -0.042377 -0.112818 5.372605 0.000550 0.003385 5 H -0.049745 0.002275 0.397089 0.000550 0.474374 -0.024078 6 H -0.044492 -0.002379 0.387651 0.003385 -0.024078 0.471767 7 H -0.044493 -0.002377 0.003384 0.387651 -0.000041 -0.000062 8 H -0.049743 0.002274 0.000556 0.397064 0.001855 -0.000042 9 C -0.052594 0.000010 -0.055766 -0.055651 -0.006377 0.001081 10 H 0.000010 0.000004 0.000215 0.000218 0.000398 -0.000016 11 C -0.055651 0.000218 -0.018444 0.093360 0.000460 0.000187 12 C -0.055766 0.000215 0.093385 -0.018443 -0.020956 -0.010540 13 H -0.006367 0.000396 0.000460 -0.020944 -0.000005 -0.000011 14 H 0.001078 -0.000016 0.000187 -0.010514 -0.000011 0.000000 15 H 0.001081 -0.000016 -0.010540 0.000187 -0.000560 -0.000291 16 H -0.006377 0.000398 -0.020956 0.000460 0.000956 -0.000560 7 8 9 10 11 12 1 C -0.044493 -0.049743 -0.052594 0.000010 -0.055651 -0.055766 2 H -0.002377 0.002274 0.000010 0.000004 0.000218 0.000215 3 C 0.003384 0.000556 -0.055766 0.000215 -0.018444 0.093385 4 C 0.387651 0.397064 -0.055651 0.000218 0.093360 -0.018443 5 H -0.000041 0.001855 -0.006377 0.000398 0.000460 -0.020956 6 H -0.000062 -0.000042 0.001081 -0.000016 0.000187 -0.010540 7 H 0.471770 -0.024077 0.001078 -0.000016 -0.010514 0.000187 8 H -0.024077 0.474409 -0.006366 0.000396 -0.020944 0.000460 9 C 0.001078 -0.006366 5.303597 0.407682 0.438519 0.438401 10 H -0.000016 0.000396 0.407682 0.468726 -0.042377 -0.042374 11 C -0.010514 -0.020944 0.438519 -0.042377 5.372606 -0.112818 12 C 0.000187 0.000460 0.438401 -0.042374 -0.112818 5.372892 13 H -0.000561 0.000955 -0.049743 0.002274 0.397064 0.000556 14 H -0.000289 -0.000561 -0.044493 -0.002377 0.387651 0.003384 15 H 0.000000 -0.000011 -0.044492 -0.002379 0.003385 0.387651 16 H -0.000011 -0.000005 -0.049745 0.002275 0.000550 0.397089 13 14 15 16 1 C -0.006367 0.001078 0.001081 -0.006377 2 H 0.000396 -0.000016 -0.000016 0.000398 3 C 0.000460 0.000187 -0.010540 -0.020956 4 C -0.020944 -0.010514 0.000187 0.000460 5 H -0.000005 -0.000011 -0.000560 0.000956 6 H -0.000011 0.000000 -0.000291 -0.000560 7 H -0.000561 -0.000289 0.000000 -0.000011 8 H 0.000955 -0.000561 -0.000011 -0.000005 9 C -0.049743 -0.044493 -0.044492 -0.049745 10 H 0.002274 -0.002377 -0.002379 0.002275 11 C 0.397064 0.387651 0.003385 0.000550 12 C 0.000556 0.003384 0.387651 0.397089 13 H 0.474409 -0.024077 -0.000042 0.001855 14 H -0.024077 0.471770 -0.000062 -0.000041 15 H -0.000042 -0.000062 0.471766 -0.024078 16 H 0.001855 -0.000041 -0.024078 0.474374 Mulliken atomic charges: 1 1 C -0.225140 2 H 0.207342 3 C -0.433321 4 C -0.433252 5 H 0.223817 6 H 0.218403 7 H 0.218372 8 H 0.223779 9 C -0.225140 10 H 0.207342 11 C -0.433252 12 C -0.433321 13 H 0.223779 14 H 0.218372 15 H 0.218403 16 H 0.223818 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017798 2 H 0.000000 3 C 0.008899 4 C 0.008899 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.017798 10 H 0.000000 11 C 0.008899 12 C 0.008900 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212271 2 H 0.027423 3 C 0.084186 4 C 0.084155 5 H -0.009716 6 H 0.017978 7 H 0.017964 8 H -0.009720 9 C -0.212271 10 H 0.027423 11 C 0.084153 12 C 0.084189 13 H -0.009720 14 H 0.017965 15 H 0.017978 16 H -0.009716 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184848 2 H 0.000000 3 C 0.092448 4 C 0.092400 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.184848 10 H 0.000000 11 C 0.092398 12 C 0.092451 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3721 YY= -35.6425 ZZ= -36.8753 XY= 0.0003 XZ= 2.0235 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3208 ZZ= 2.0880 XY= 0.0003 XZ= 2.0235 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0049 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0013 YYZ= 0.0000 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8038 YYYY= -308.2252 ZZZZ= -86.5007 XXXY= 0.0021 XXXZ= 13.2330 YYYX= 0.0007 YYYZ= -0.0004 ZZZX= 2.6507 ZZZY= -0.0001 XXYY= -111.4972 XXZZ= -73.4846 YYZZ= -68.8255 XXYZ= -0.0002 YYXZ= 4.0239 ZZXY= 0.0001 N-N= 2.317404160764D+02 E-N=-1.001821238287D+03 KE= 2.312259476532D+02 Exact polarizability: 64.162 0.000 70.955 5.789 0.000 49.772 Approx polarizability: 63.856 0.000 69.212 7.390 0.000 45.881 Full mass-weighted force constant matrix: Low frequencies --- -817.8642 0.0003 0.0005 0.0006 2.0238 5.2546 Low frequencies --- 6.6654 209.5885 395.5361 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0295898 2.5568429 0.4525684 Diagonal vibrational hyperpolarizability: 0.0000389 0.0134452 0.0000040 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 -- -817.8642 209.5885 395.5361 Red. masses -- 9.8878 2.2194 6.7629 Frc consts -- 3.8968 0.0574 0.6234 IR Inten -- 5.8230 1.5752 0.0000 Raman Activ -- 0.0001 0.0000 17.0018 Depolar (P) -- 0.5681 0.4856 0.3815 Depolar (U) -- 0.7246 0.6538 0.5522 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 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 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 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 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 -- 419.0290 422.0226 497.1011 Red. masses -- 4.3763 1.9980 1.8041 Frc consts -- 0.4527 0.2097 0.2627 IR Inten -- 0.0000 6.3593 0.0000 Raman Activ -- 17.2472 0.0000 3.8855 Depolar (P) -- 0.7500 0.7500 0.5433 Depolar (U) -- 0.8571 0.8571 0.7041 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 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 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 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 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 -- 527.9645 574.5593 876.0661 Red. masses -- 1.5779 2.6365 1.6022 Frc consts -- 0.2591 0.5128 0.7245 IR Inten -- 1.2901 0.0000 171.1748 Raman Activ -- 0.0000 36.1425 0.0000 Depolar (P) -- 0.7500 0.7494 0.7489 Depolar (U) -- 0.8571 0.8568 0.8564 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 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 5 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 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 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 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 -- 876.5588 904.9552 909.5253 Red. masses -- 1.3911 1.1814 1.1444 Frc consts -- 0.6297 0.5700 0.5578 IR Inten -- 0.0002 30.2122 0.0015 Raman Activ -- 9.7618 0.0001 0.7402 Depolar (P) -- 0.7227 0.3620 0.7500 Depolar (U) -- 0.8390 0.5315 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 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 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 0.19 -0.07 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.41 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 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 13 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.19 -0.07 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 -0.26 16 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.0396 1087.2511 1097.1616 Red. masses -- 1.2971 1.9458 1.2731 Frc consts -- 0.7936 1.3552 0.9029 IR Inten -- 3.5087 0.0000 38.5587 Raman Activ -- 0.0001 36.2160 0.0000 Depolar (P) -- 0.1789 0.1281 0.7500 Depolar (U) -- 0.3034 0.2271 0.8571 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 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 5 1 -0.24 0.29 0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 6 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 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 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 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 -0.11 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.03 0.09 0.01 0.24 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3394 1135.4019 1137.0211 Red. masses -- 1.0526 1.7026 1.0261 Frc consts -- 0.7604 1.2932 0.7816 IR Inten -- 0.0002 4.2946 2.7676 Raman Activ -- 3.5511 0.0000 0.0003 Depolar (P) -- 0.7500 0.7500 0.5669 Depolar (U) -- 0.8571 0.8571 0.7236 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 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 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 0.09 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 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 14 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 15 1 0.26 -0.16 0.10 0.31 -0.27 0.10 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8165 1221.7750 1247.0702 Red. masses -- 1.2575 1.1708 1.2331 Frc consts -- 1.0053 1.0297 1.1299 IR Inten -- 0.0001 0.0000 0.0002 Raman Activ -- 20.9487 12.4937 7.7266 Depolar (P) -- 0.6631 0.0855 0.7500 Depolar (U) -- 0.7974 0.1576 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 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 5 1 0.16 0.00 -0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 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 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 13 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 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 0.00 0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1266.8505 1367.8936 1391.5871 Red. masses -- 1.3425 1.4598 1.8730 Frc consts -- 1.2694 1.6093 2.1370 IR Inten -- 6.1678 2.9472 0.0001 Raman Activ -- 0.0002 0.0006 23.8542 Depolar (P) -- 0.7500 0.3780 0.2102 Depolar (U) -- 0.8571 0.5486 0.3474 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 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 5 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 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 0.20 -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 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 13 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 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 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9270 1414.4135 1575.2639 Red. masses -- 1.3668 1.9594 1.4005 Frc consts -- 1.6053 2.3095 2.0476 IR Inten -- 0.0039 1.1713 4.9270 Raman Activ -- 26.0442 0.0913 0.0000 Depolar (P) -- 0.7500 0.7500 0.3326 Depolar (U) -- 0.8571 0.8571 0.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.01 0.03 0.04 0.17 0.00 -0.50 0.00 3 6 0.03 0.04 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 4 6 -0.03 0.05 -0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 5 1 0.07 0.18 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 6 1 -0.03 0.04 0.06 0.21 0.09 0.00 -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 -0.08 0.21 -0.05 -0.11 0.36 -0.04 0.00 -0.14 -0.03 9 6 0.00 0.07 0.01 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.01 0.03 -0.04 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 12 6 0.03 -0.04 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 13 1 -0.08 -0.21 -0.05 -0.11 -0.36 -0.04 0.00 -0.14 0.03 14 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 15 1 -0.03 -0.04 0.06 0.21 -0.09 0.00 0.12 -0.19 0.21 16 1 0.07 -0.18 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9784 1677.7430 1679.4783 Red. masses -- 1.2439 1.4322 1.2232 Frc consts -- 1.8903 2.3752 2.0328 IR Inten -- 0.0000 0.1960 11.5135 Raman Activ -- 18.3530 0.0199 0.0000 Depolar (P) -- 0.7500 0.7484 0.7500 Depolar (U) -- 0.8571 0.8561 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 4 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 5 1 -0.08 0.26 -0.02 0.10 -0.33 0.03 -0.07 0.33 -0.05 6 1 0.07 0.19 0.29 0.01 -0.08 -0.28 0.07 0.15 0.32 7 1 -0.07 0.19 -0.29 -0.01 -0.09 0.30 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 -0.11 -0.35 -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 6 0.00 0.00 -0.02 0.01 0.07 -0.02 -0.01 0.06 -0.03 13 1 0.08 -0.26 0.02 0.11 -0.35 0.03 -0.07 0.33 -0.05 14 1 -0.07 -0.19 -0.29 0.01 -0.09 -0.30 0.07 0.15 0.32 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.28 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 -0.10 -0.33 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7281 1732.0959 3299.1363 Red. masses -- 1.2188 2.5179 1.0604 Frc consts -- 2.0286 4.4508 6.8002 IR Inten -- 0.0002 0.0000 18.7754 Raman Activ -- 18.7192 3.3700 0.6429 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.01 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 0.01 0.06 0.04 0.02 0.12 0.03 -0.01 0.03 0.01 4 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 5 1 0.08 -0.33 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.29 6 1 -0.06 -0.15 -0.34 -0.03 -0.02 -0.22 0.12 -0.36 0.18 7 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.10 0.28 0.15 8 1 0.07 0.31 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.22 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.01 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 12 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 -0.01 -0.03 0.01 13 1 -0.07 0.31 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.22 14 1 0.06 0.15 0.32 0.03 0.02 0.22 0.10 -0.28 0.15 15 1 0.06 -0.15 0.34 -0.03 0.02 -0.22 0.12 0.36 0.18 16 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.29 34 35 36 A A A Frequencies -- 3299.6120 3303.9400 3305.9555 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7922 6.8388 6.8069 IR Inten -- 0.2614 0.0187 42.0862 Raman Activ -- 47.9560 149.3919 0.0836 Depolar (P) -- 0.7500 0.2669 0.1103 Depolar (U) -- 0.8571 0.4214 0.1988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 0.03 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 5 1 -0.05 -0.01 -0.29 0.04 0.01 0.23 0.05 0.01 0.33 6 1 0.10 -0.28 0.15 -0.10 0.30 -0.16 -0.11 0.30 -0.16 7 1 -0.12 -0.35 -0.19 -0.10 -0.29 -0.15 0.11 0.31 0.16 8 1 0.06 -0.02 0.35 0.04 -0.01 0.23 -0.06 0.02 -0.34 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.01 0.00 0.03 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 13 1 0.06 0.02 0.35 -0.04 -0.01 -0.22 0.06 0.02 0.34 14 1 -0.12 0.35 -0.19 0.10 -0.29 0.15 -0.11 0.31 -0.16 15 1 0.10 0.28 0.15 0.10 0.30 0.16 0.11 0.30 0.16 16 1 -0.05 0.01 -0.29 -0.04 0.01 -0.23 -0.05 0.01 -0.33 37 38 39 A A A Frequencies -- 3316.8518 3319.4198 3372.4180 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0352 7.4690 IR Inten -- 26.5603 0.0031 6.2645 Raman Activ -- 0.0033 319.5824 0.0204 Depolar (P) -- 0.7499 0.1420 0.1591 Depolar (U) -- 0.8571 0.2487 0.2745 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 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 5 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 6 1 0.02 -0.08 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 0.02 -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 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 13 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 14 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 15 1 0.02 0.08 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 -- 3378.0563 3378.3933 3382.9245 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4936 7.4885 7.4992 IR Inten -- 0.0002 0.0055 43.3032 Raman Activ -- 124.9086 93.3208 0.0080 Depolar (P) -- 0.6428 0.7500 0.7500 Depolar (U) -- 0.7826 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 5 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.37 6 1 0.10 -0.28 0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 7 1 0.09 0.28 0.14 0.10 0.28 0.14 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.34 0.06 -0.03 0.38 -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 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 13 1 -0.06 -0.03 -0.34 0.06 0.03 0.38 -0.06 -0.03 -0.36 14 1 -0.10 0.28 -0.14 0.10 -0.28 0.14 -0.09 0.27 -0.13 15 1 -0.09 -0.28 -0.14 -0.09 -0.27 -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 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 -- 393.14257 447.60686 730.36405 X 0.99990 0.00002 0.01380 Y -0.00002 1.00000 0.00000 Z -0.01380 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19350 0.11859 Rotational constants (GHZ): 4.59055 4.03198 2.47102 1 imaginary frequencies ignored. Zero-point vibrational energy 400691.9 (Joules/Mol) 95.76766 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.55 569.09 602.89 607.20 715.22 (Kelvin) 759.62 826.66 1260.46 1261.17 1302.03 1308.60 1466.17 1564.31 1578.57 1593.21 1633.59 1635.92 1675.91 1757.86 1794.25 1822.71 1968.09 2002.18 2031.45 2035.02 2266.45 2310.64 2413.90 2416.39 2418.19 2492.10 4746.72 4747.40 4753.63 4756.53 4772.20 4775.90 4852.15 4860.26 4860.75 4867.27 Zero-point correction= 0.152615 (Hartree/Particle) Thermal correction to Energy= 0.157976 Thermal correction to Enthalpy= 0.158920 Thermal correction to Gibbs Free Energy= 0.124109 Sum of electronic and zero-point Energies= -231.466707 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.495214 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.131 20.852 73.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.891 7.782 Vibration 1 0.642 1.826 2.047 Vibration 2 0.762 1.480 0.979 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 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.820502D-57 -57.085921 -131.445190 Total V=0 0.129472D+14 13.112177 30.191904 Vib (Bot) 0.218747D-69 -69.660057 -160.398210 Vib (Bot) 1 0.947805D+00 -0.023281 -0.053607 Vib (Bot) 2 0.452087D+00 -0.344778 -0.793880 Vib (Bot) 3 0.419350D+00 -0.377424 -0.869050 Vib (Bot) 4 0.415422D+00 -0.381510 -0.878460 Vib (Bot) 5 0.331473D+00 -0.479552 -1.104209 Vib (Bot) 6 0.303490D+00 -0.517856 -1.192406 Vib (Bot) 7 0.266659D+00 -0.574043 -1.321783 Vib (V=0) 0.345176D+01 0.538041 1.238885 Vib (V=0) 1 0.157160D+01 0.196343 0.452096 Vib (V=0) 2 0.117408D+01 0.069697 0.160484 Vib (V=0) 3 0.115257D+01 0.061669 0.141999 Vib (V=0) 4 0.115006D+01 0.060720 0.139813 Vib (V=0) 5 0.109990D+01 0.041351 0.095215 Vib (V=0) 6 0.108490D+01 0.035389 0.081486 Vib (V=0) 7 0.106666D+01 0.028027 0.064535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128333D+06 5.108339 11.762386 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018175 0.000220266 0.000017268 2 1 0.000002854 -0.000016218 0.000001039 3 6 -0.000044028 -0.000135130 0.000020001 4 6 -0.000040946 -0.000118966 -0.000021568 5 1 -0.000024732 0.000003430 -0.000014512 6 1 -0.000015015 0.000026362 -0.000006825 7 1 -0.000011593 0.000017489 0.000005741 8 1 -0.000005626 0.000002048 0.000046588 9 6 0.000018044 0.000220186 -0.000017607 10 1 -0.000002865 -0.000016250 -0.000001069 11 6 0.000040998 -0.000117960 0.000021848 12 6 0.000044397 -0.000134320 -0.000019604 13 1 0.000005506 0.000002121 -0.000046740 14 1 0.000011388 0.000017392 -0.000005578 15 1 0.000015116 0.000026128 0.000006600 16 1 0.000024676 0.000003421 0.000014418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220266 RMS 0.000061427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094053 RMS 0.000028503 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 --- -0.04777 0.00890 0.01329 0.01359 0.02131 Eigenvalues --- 0.02246 0.02616 0.02819 0.03192 0.03284 Eigenvalues --- 0.03509 0.03698 0.04137 0.05063 0.05328 Eigenvalues --- 0.05421 0.08605 0.11831 0.12469 0.12505 Eigenvalues --- 0.12936 0.13151 0.13249 0.13736 0.16021 Eigenvalues --- 0.16118 0.18829 0.22184 0.32378 0.35604 Eigenvalues --- 0.35785 0.36317 0.36779 0.37538 0.38853 Eigenvalues --- 0.39125 0.39556 0.39983 0.40343 0.48358 Eigenvalues --- 0.51810 0.523231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00020 -0.14079 0.14236 -0.12303 0.13567 R6 R7 R8 R9 R10 1 -0.05820 -0.01161 -0.01567 0.13567 0.38245 R11 R12 R13 R14 R15 1 0.19602 0.10290 0.01577 0.01251 -0.12303 R16 R17 R18 R19 R20 1 -0.37474 -0.08339 -0.19255 -0.05820 0.10290 R21 R22 R23 R24 R25 1 0.19601 -0.19255 -0.08339 0.00020 0.14236 R26 R27 R28 R29 R30 1 -0.14079 0.01251 0.01577 -0.01567 -0.01161 A1 A2 A3 A4 A5 1 0.01706 -0.02273 0.00376 0.07032 0.06284 A6 A7 A8 A9 A10 1 0.01731 -0.06738 -0.06480 -0.02237 -0.02273 A11 A12 A13 A14 A15 1 0.01706 0.00376 -0.06480 -0.06738 -0.02237 A16 A17 A18 D1 D2 1 0.06284 0.07032 0.01731 -0.12374 0.15778 D3 D4 D5 D6 D7 1 -0.11316 0.16836 0.15982 -0.13087 0.15713 D8 D9 D10 D11 D12 1 -0.13356 -0.13087 0.15982 -0.13356 0.15713 D13 D14 D15 D16 1 0.15778 -0.12374 0.16835 -0.11317 Angle between quadratic step and forces= 68.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058212 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62505 0.00009 0.00000 0.00028 0.00028 2.62534 R3 2.62547 -0.00008 0.00000 -0.00013 -0.00013 2.62534 R4 5.05989 -0.00005 0.00000 -0.00154 -0.00154 5.05834 R5 5.05866 0.00003 0.00000 -0.00031 -0.00031 5.05834 R6 5.24755 0.00002 0.00000 -0.00002 -0.00002 5.24753 R7 2.02997 0.00003 0.00000 0.00005 0.00005 2.03002 R8 2.03341 -0.00002 0.00000 -0.00007 -0.00007 2.03333 R9 5.05865 0.00003 0.00000 -0.00031 -0.00031 5.05834 R10 3.81909 -0.00003 0.00000 -0.00102 -0.00102 3.81806 R11 4.64409 -0.00002 0.00000 -0.00078 -0.00078 4.64331 R12 4.52186 -0.00003 0.00000 -0.00116 -0.00116 4.52070 R13 2.03327 0.00002 0.00000 0.00006 0.00006 2.03333 R14 2.03013 -0.00004 0.00000 -0.00011 -0.00011 2.03002 R15 5.05989 -0.00005 0.00000 -0.00155 -0.00155 5.05834 R16 3.81999 0.00000 0.00000 -0.00193 -0.00193 3.81806 R17 4.52200 -0.00002 0.00000 -0.00130 -0.00130 4.52070 R18 4.64519 -0.00001 0.00000 -0.00188 -0.00188 4.64331 R19 5.24754 0.00002 0.00000 -0.00001 -0.00001 5.24753 R20 4.52186 -0.00003 0.00000 -0.00117 -0.00117 4.52070 R21 4.64408 -0.00002 0.00000 -0.00078 -0.00078 4.64331 R22 4.64519 -0.00001 0.00000 -0.00189 -0.00189 4.64331 R23 4.52201 -0.00002 0.00000 -0.00131 -0.00131 4.52070 R24 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R25 2.62547 -0.00008 0.00000 -0.00013 -0.00013 2.62534 R26 2.62505 0.00009 0.00000 0.00028 0.00028 2.62534 R27 2.03013 -0.00004 0.00000 -0.00011 -0.00011 2.03002 R28 2.03327 0.00002 0.00000 0.00006 0.00006 2.03333 R29 2.03340 -0.00002 0.00000 -0.00007 -0.00007 2.03333 R30 2.02997 0.00003 0.00000 0.00005 0.00005 2.03002 A1 2.06294 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A2 2.06265 0.00003 0.00000 0.00018 0.00018 2.06283 A3 2.10329 -0.00001 0.00000 -0.00015 -0.00015 2.10314 A4 2.07482 -0.00001 0.00000 -0.00007 -0.00007 2.07474 A5 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07707 A6 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A7 2.07708 0.00001 0.00000 -0.00001 -0.00001 2.07708 A8 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A9 1.98667 -0.00001 0.00000 -0.00015 -0.00015 1.98651 A10 2.06265 0.00003 0.00000 0.00018 0.00018 2.06283 A11 2.06294 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A12 2.10329 -0.00001 0.00000 -0.00015 -0.00015 2.10314 A13 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A14 2.07708 0.00001 0.00000 -0.00001 -0.00001 2.07708 A15 1.98667 -0.00001 0.00000 -0.00015 -0.00015 1.98651 A16 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07707 A17 2.07482 -0.00001 0.00000 -0.00007 -0.00007 2.07474 A18 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 D1 -2.87131 -0.00001 0.00000 0.00027 0.00027 -2.87103 D2 -0.31569 0.00000 0.00000 0.00012 0.00012 -0.31556 D3 0.62455 -0.00002 0.00000 0.00048 0.00048 0.62503 D4 -3.10301 -0.00001 0.00000 0.00033 0.00033 -3.10268 D5 0.31524 -0.00001 0.00000 0.00032 0.00032 0.31556 D6 2.87104 0.00000 0.00000 -0.00001 -0.00001 2.87103 D7 3.10263 0.00000 0.00000 0.00006 0.00006 3.10268 D8 -0.62476 0.00000 0.00000 -0.00027 -0.00027 -0.62503 D9 2.87104 0.00000 0.00000 -0.00001 -0.00001 2.87103 D10 0.31524 -0.00001 0.00000 0.00032 0.00032 0.31556 D11 -0.62476 0.00000 0.00000 -0.00027 -0.00027 -0.62503 D12 3.10263 0.00000 0.00000 0.00006 0.00006 3.10268 D13 -0.31569 0.00000 0.00000 0.00012 0.00012 -0.31556 D14 -2.87131 -0.00001 0.00000 0.00027 0.00027 -2.87103 D15 -3.10301 -0.00001 0.00000 0.00033 0.00033 -3.10268 D16 0.62455 -0.00002 0.00000 0.00048 0.00048 0.62503 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001340 0.001800 YES RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-2.107538D-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) 1.3891 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.6776 -DE/DX = 0.0 ! ! R5 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R6 R(1,16) 2.7769 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,6) 1.076 -DE/DX = 0.0 ! ! R9 R(3,9) 2.6769 -DE/DX = 0.0 ! ! R10 R(3,12) 2.021 -DE/DX = 0.0 ! ! R11 R(3,15) 2.4575 -DE/DX = 0.0 ! ! R12 R(3,16) 2.3929 -DE/DX = 0.0 ! ! R13 R(4,7) 1.076 -DE/DX = 0.0 ! ! R14 R(4,8) 1.0743 -DE/DX = 0.0 ! ! R15 R(4,9) 2.6776 -DE/DX = -0.0001 ! ! R16 R(4,11) 2.0214 -DE/DX = 0.0 ! ! R17 R(4,13) 2.3929 -DE/DX = 0.0 ! ! R18 R(4,14) 2.4581 -DE/DX = 0.0 ! ! R19 R(5,9) 2.7769 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3929 -DE/DX = 0.0 ! ! R21 R(6,12) 2.4575 -DE/DX = 0.0 ! ! R22 R(7,11) 2.4581 -DE/DX = 0.0 ! ! R23 R(8,11) 2.3929 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R26 R(9,12) 1.3891 -DE/DX = 0.0001 ! ! R27 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R28 R(11,14) 1.076 -DE/DX = 0.0 ! ! R29 R(12,15) 1.076 -DE/DX = 0.0 ! ! R30 R(12,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1976 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1811 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5096 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8784 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.0106 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8166 -DE/DX = 0.0 ! ! A7 A(1,4,7) 119.0081 -DE/DX = 0.0 ! ! A8 A(1,4,8) 118.8736 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8275 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1811 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1976 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.5096 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8736 -DE/DX = 0.0 ! ! A14 A(9,11,14) 119.0081 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8276 -DE/DX = 0.0 ! ! A16 A(9,12,15) 119.0106 -DE/DX = 0.0 ! ! A17 A(9,12,16) 118.8784 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8166 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -164.5138 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -18.0875 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) 35.7841 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) -177.7896 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 18.0619 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 164.4986 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 177.7674 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -35.796 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) 164.4986 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) 18.0619 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) -35.796 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) 177.7673 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) -18.0875 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) -164.5138 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) -177.7896 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 10:34:16 2011.