Entering Link 1 = C:\G03W\l1.exe PID= 2476. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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=\\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part3\DAA_TS1_FreezeCoord3DF T.chk --------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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 -1.29359 -0.69713 -0.29064 C -1.29336 0.69725 -0.29103 H -1.82869 -1.20634 -1.07094 H -1.82812 1.20595 -1.0719 C -0.42829 -1.41222 0.49462 C 1.52923 -0.68831 -0.23086 H -0.35752 -2.47821 0.38183 H 2.03786 -1.22182 0.54992 H 1.42272 -1.22251 -1.15278 C -0.42775 1.41279 0.49396 C 1.52977 0.6876 -0.22984 H -0.35684 2.47874 0.38047 H 1.42386 1.22336 -1.15088 H 2.03861 1.21958 0.55187 H -0.12421 1.04453 1.45252 H -0.1238 -1.0431 1.45256 The following ModRedundant input section has been read: B 10 11 D B 5 6 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 estimate D2E/DX2 ! ! R2 R(1,3) 1.0745 estimate D2E/DX2 ! ! R3 R(1,5) 1.3699 estimate D2E/DX2 ! ! R4 R(1,6) 2.8235 estimate D2E/DX2 ! ! R5 R(2,4) 1.0745 estimate D2E/DX2 ! ! R6 R(2,10) 1.3702 estimate D2E/DX2 ! ! R7 R(2,11) 2.8238 estimate D2E/DX2 ! ! R8 R(5,6) 2.2096 calc D2E/DXDY, step= 0.0026 ! ! R9 R(5,7) 1.0743 estimate D2E/DX2 ! ! R10 R(5,8) 2.4741 estimate D2E/DX2 ! ! R11 R(5,9) 2.4852 estimate D2E/DX2 ! ! R12 R(5,16) 1.0708 estimate D2E/DX2 ! ! R13 R(6,7) 2.6719 estimate D2E/DX2 ! ! R14 R(6,8) 1.0738 estimate D2E/DX2 ! ! R15 R(6,9) 1.0708 estimate D2E/DX2 ! ! R16 R(6,11) 1.3759 estimate D2E/DX2 ! ! R17 R(6,16) 2.3859 estimate D2E/DX2 ! ! R18 R(10,11) 2.2095 calc D2E/DXDY, step= 0.0026 ! ! R19 R(10,12) 1.0743 estimate D2E/DX2 ! ! R20 R(10,13) 2.4839 estimate D2E/DX2 ! ! R21 R(10,14) 2.4746 estimate D2E/DX2 ! ! R22 R(10,15) 1.0708 estimate D2E/DX2 ! ! R23 R(11,12) 2.6721 estimate D2E/DX2 ! ! R24 R(11,13) 1.0708 estimate D2E/DX2 ! ! R25 R(11,14) 1.0738 estimate D2E/DX2 ! ! R26 R(11,15) 2.3861 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.2807 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.4695 estimate D2E/DX2 ! ! A3 A(3,1,5) 118.9116 estimate D2E/DX2 ! ! A4 A(1,2,4) 118.2654 estimate D2E/DX2 ! ! A5 A(1,2,10) 121.4767 estimate D2E/DX2 ! ! A6 A(4,2,10) 118.9162 estimate D2E/DX2 ! ! A7 A(1,5,7) 119.9596 estimate D2E/DX2 ! ! A8 A(1,5,16) 120.8283 estimate D2E/DX2 ! ! A9 A(7,5,16) 114.6613 estimate D2E/DX2 ! ! A10 A(8,6,9) 115.1687 estimate D2E/DX2 ! ! A11 A(8,6,11) 119.745 estimate D2E/DX2 ! ! A12 A(9,6,11) 119.9698 estimate D2E/DX2 ! ! A13 A(2,10,12) 119.9546 estimate D2E/DX2 ! ! A14 A(2,10,15) 120.8198 estimate D2E/DX2 ! ! A15 A(12,10,15) 114.6512 estimate D2E/DX2 ! ! A16 A(6,11,13) 119.9785 estimate D2E/DX2 ! ! A17 A(6,11,14) 119.7463 estimate D2E/DX2 ! ! A18 A(13,11,14) 115.1614 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0189 estimate D2E/DX2 ! ! D2 D(3,1,2,10) -166.6472 estimate D2E/DX2 ! ! D3 D(5,1,2,4) 166.6261 estimate D2E/DX2 ! ! D4 D(5,1,2,10) -0.0022 estimate D2E/DX2 ! ! D5 D(2,1,5,7) -171.8821 estimate D2E/DX2 ! ! D6 D(2,1,5,16) 33.3155 estimate D2E/DX2 ! ! D7 D(3,1,5,7) -5.319 estimate D2E/DX2 ! ! D8 D(3,1,5,16) -160.1215 estimate D2E/DX2 ! ! D9 D(1,2,10,12) 171.8869 estimate D2E/DX2 ! ! D10 D(1,2,10,15) -33.3746 estimate D2E/DX2 ! ! D11 D(4,2,10,12) 5.3432 estimate D2E/DX2 ! ! D12 D(4,2,10,15) 160.0817 estimate D2E/DX2 ! ! D13 D(8,6,11,13) 153.4902 estimate D2E/DX2 ! ! D14 D(8,6,11,14) -0.0154 estimate D2E/DX2 ! ! D15 D(9,6,11,13) -0.0109 estimate D2E/DX2 ! ! D16 D(9,6,11,14) -153.5165 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 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 -1.293585 -0.697131 -0.290638 2 6 0 -1.293356 0.697253 -0.291028 3 1 0 -1.828693 -1.206340 -1.070938 4 1 0 -1.828115 1.205948 -1.071900 5 6 0 -0.428288 -1.412222 0.494624 6 6 0 1.529233 -0.688312 -0.230858 7 1 0 -0.357518 -2.478205 0.381832 8 1 0 2.037864 -1.221823 0.549917 9 1 0 1.422719 -1.222506 -1.152778 10 6 0 -0.427752 1.412785 0.493960 11 6 0 1.529769 0.687596 -0.229837 12 1 0 -0.356843 2.478736 0.380465 13 1 0 1.423859 1.223364 -1.150876 14 1 0 2.038609 1.219583 0.551871 15 1 0 -0.124213 1.044531 1.452515 16 1 0 -0.123798 -1.043102 1.452559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394384 0.000000 3 H 1.074478 2.125679 0.000000 4 H 2.125512 1.074476 2.412288 0.000000 5 C 1.369938 2.411530 2.110570 3.356833 0.000000 6 C 2.823465 3.144904 3.499965 3.945549 2.209583 7 H 2.121476 3.378175 2.427455 4.224805 1.074267 8 H 3.475685 3.935361 4.192574 4.844601 2.474109 9 H 2.897863 3.435862 3.252482 4.058553 2.485187 10 C 2.411847 1.370205 3.357284 2.110857 2.825007 11 C 3.145233 2.823805 3.946354 3.500449 2.961092 12 H 3.378461 2.121707 4.225245 2.427755 3.893288 13 H 3.436977 2.898170 4.060658 3.252979 3.617241 14 H 3.935369 3.476392 4.845063 4.193849 3.607666 15 H 2.727526 2.127778 3.786752 3.049919 2.654365 16 H 2.127636 2.727049 3.049812 3.786267 1.070796 6 7 8 9 10 6 C 0.000000 7 H 2.671879 0.000000 8 H 1.073755 2.710093 0.000000 9 H 1.070815 2.664780 1.810407 0.000000 10 C 2.961378 3.893239 3.608816 3.616732 0.000000 11 C 1.375908 3.736079 2.124160 2.124093 2.209450 12 H 3.736468 4.956941 4.411063 4.383705 1.074319 13 H 2.124157 4.384531 3.041157 2.445871 2.483914 14 H 2.124192 4.409532 2.441407 3.041208 2.474594 15 H 2.927520 3.689236 3.259696 3.784179 1.070782 16 H 2.385850 1.805714 2.349359 3.035075 2.653805 11 12 13 14 15 11 C 0.000000 12 H 2.672070 0.000000 13 H 1.070783 2.663055 0.000000 14 H 1.073776 2.711648 1.810326 0.000000 15 H 2.386078 1.805644 3.034164 2.349383 0.000000 16 H 2.925757 3.688772 3.782854 3.256837 2.087633 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 -1.293585 -0.697132 -0.290638 2 6 0 -1.293356 0.697252 -0.291028 3 1 0 -1.828692 -1.206341 -1.070938 4 1 0 -1.828115 1.205947 -1.071900 5 6 0 -0.428287 -1.412222 0.494624 6 6 0 1.529233 -0.688311 -0.230858 7 1 0 -0.357517 -2.478205 0.381832 8 1 0 2.037865 -1.221822 0.549917 9 1 0 1.422720 -1.222505 -1.152778 10 6 0 -0.427753 1.412785 0.493960 11 6 0 1.529769 0.687597 -0.229837 12 1 0 -0.356844 2.478736 0.380465 13 1 0 1.423859 1.223365 -1.150876 14 1 0 2.038609 1.219584 0.551871 15 1 0 -0.124213 1.044531 1.452515 16 1 0 -0.123798 -1.043102 1.452559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449116 3.6246944 2.3549574 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5579830126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.541809857 A.U. after 14 cycles Convg = 0.2015D-08 -V/T = 2.0088 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18075 -10.18073 -10.17626 -10.17563 -10.16901 Alpha occ. eigenvalues -- -10.16845 -0.80731 -0.74322 -0.71518 -0.61984 Alpha occ. eigenvalues -- -0.57895 -0.51666 -0.49068 -0.46344 -0.42391 Alpha occ. eigenvalues -- -0.40332 -0.40159 -0.36370 -0.35179 -0.33966 Alpha occ. eigenvalues -- -0.33773 -0.22351 -0.21706 Alpha virt. eigenvalues -- -0.00174 0.02415 0.09854 0.11367 0.13413 Alpha virt. eigenvalues -- 0.14704 0.14958 0.15638 0.17868 0.20861 Alpha virt. eigenvalues -- 0.21009 0.24410 0.25668 0.29867 0.32887 Alpha virt. eigenvalues -- 0.36930 0.43757 0.46844 0.50452 0.51887 Alpha virt. eigenvalues -- 0.55747 0.57411 0.58052 0.61528 0.63540 Alpha virt. eigenvalues -- 0.64400 0.66060 0.68462 0.68700 0.74343 Alpha virt. eigenvalues -- 0.75695 0.82610 0.86001 0.87128 0.87372 Alpha virt. eigenvalues -- 0.87827 0.89469 0.90266 0.94892 0.96971 Alpha virt. eigenvalues -- 0.97348 1.00160 1.01665 1.07254 1.08595 Alpha virt. eigenvalues -- 1.13579 1.17062 1.25157 1.29563 1.40136 Alpha virt. eigenvalues -- 1.41243 1.49528 1.54264 1.62272 1.62536 Alpha virt. eigenvalues -- 1.74233 1.77832 1.82414 1.94702 1.95029 Alpha virt. eigenvalues -- 1.97560 1.99792 2.01566 2.05907 2.07011 Alpha virt. eigenvalues -- 2.10683 2.15529 2.21653 2.22357 2.26466 Alpha virt. eigenvalues -- 2.29183 2.29593 2.45498 2.55650 2.59646 Alpha virt. eigenvalues -- 2.62014 2.63210 2.69923 2.71699 2.88783 Alpha virt. eigenvalues -- 3.08394 4.14095 4.25030 4.28583 4.30664 Alpha virt. eigenvalues -- 4.44027 4.54822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.780106 0.562861 0.372357 -0.046958 0.562448 -0.017309 2 C 0.562861 4.780381 -0.046954 0.372340 -0.043300 -0.026868 3 H 0.372357 -0.046954 0.620875 -0.008763 -0.062761 0.000703 4 H -0.046958 0.372340 -0.008763 0.620871 0.007350 -0.000097 5 C 0.562448 -0.043300 -0.062761 0.007350 5.097359 0.105430 6 C -0.017309 -0.026868 0.000703 -0.000097 0.105430 5.025736 7 H -0.027386 0.006046 -0.007864 -0.000177 0.364085 -0.006005 8 H 0.000329 0.000738 -0.000063 0.000008 -0.010128 0.378487 9 H -0.003032 0.000496 0.000573 -0.000010 -0.009177 0.384788 10 C -0.043282 0.562344 0.007345 -0.062738 -0.033835 -0.017224 11 C -0.026837 -0.017326 -0.000096 0.000706 -0.017228 0.567569 12 H 0.006039 -0.027381 -0.000177 -0.007856 0.000482 0.001219 13 H 0.000496 -0.003045 -0.000010 0.000571 0.000819 -0.034897 14 H 0.000737 0.000332 0.000008 -0.000063 0.001047 -0.038694 15 H -0.015153 -0.028866 -0.000023 0.005889 0.006602 -0.007519 16 H -0.028869 -0.015172 0.005893 -0.000023 0.371859 -0.015813 7 8 9 10 11 12 1 C -0.027386 0.000329 -0.003032 -0.043282 -0.026837 0.006039 2 C 0.006046 0.000738 0.000496 0.562344 -0.017326 -0.027381 3 H -0.007864 -0.000063 0.000573 0.007345 -0.000096 -0.000177 4 H -0.000177 0.000008 -0.000010 -0.062738 0.000706 -0.007856 5 C 0.364085 -0.010128 -0.009177 -0.033835 -0.017228 0.000482 6 C -0.006005 0.378487 0.384788 -0.017224 0.567569 0.001219 7 H 0.573231 0.000415 -0.001051 0.000482 0.001219 -0.000010 8 H 0.000415 0.570729 -0.042907 0.001051 -0.038692 -0.000035 9 H -0.001051 -0.042907 0.553359 0.000815 -0.034905 -0.000032 10 C 0.000482 0.001051 0.000815 5.097541 0.105423 0.364083 11 C 0.001219 -0.038692 -0.034905 0.105423 5.025729 -0.006008 12 H -0.000010 -0.000035 -0.000032 0.364083 -0.006008 0.573227 13 H -0.000032 0.005167 -0.008615 -0.009199 0.384807 -0.001055 14 H -0.000035 -0.008890 0.005170 -0.010115 0.378491 0.000418 15 H -0.000090 0.000589 -0.000005 0.371853 -0.015809 -0.043848 16 H -0.043850 -0.003341 0.001274 0.006614 -0.007540 -0.000090 13 14 15 16 1 C 0.000496 0.000737 -0.015153 -0.028869 2 C -0.003045 0.000332 -0.028866 -0.015172 3 H -0.000010 0.000008 -0.000023 0.005893 4 H 0.000571 -0.000063 0.005889 -0.000023 5 C 0.000819 0.001047 0.006602 0.371859 6 C -0.034897 -0.038694 -0.007519 -0.015813 7 H -0.000032 -0.000035 -0.000090 -0.043850 8 H 0.005167 -0.008890 0.000589 -0.003341 9 H -0.008615 0.005170 -0.000005 0.001274 10 C -0.009199 -0.010115 0.371853 0.006614 11 C 0.384807 0.378491 -0.015809 -0.007540 12 H -0.001055 0.000418 -0.043848 -0.000090 13 H 0.553335 -0.042916 0.001272 -0.000005 14 H -0.042916 0.570762 -0.003340 0.000594 15 H 0.001272 -0.003340 0.565356 0.005667 16 H -0.000005 0.000594 0.005667 0.565390 Mulliken atomic charges: 1 1 C -0.076549 2 C -0.076627 3 H 0.118958 4 H 0.118950 5 C -0.341049 6 C -0.299505 7 H 0.141020 8 H 0.146541 9 H 0.153259 10 C -0.341158 11 C -0.299502 12 H 0.141023 13 H 0.153308 14 H 0.146496 15 H 0.157424 16 H 0.157411 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042408 2 C 0.042323 3 H 0.000000 4 H 0.000000 5 C -0.042618 6 C 0.000295 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.042711 11 C 0.000302 12 H 0.000000 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): = 595.0446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4278 Y= -0.0006 Z= 0.0097 Tot= 0.4279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6241 YY= -35.6340 ZZ= -36.6138 XY= 0.0017 XZ= 2.5154 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0001 YY= 1.9899 ZZ= 1.0102 XY= 0.0017 XZ= 2.5154 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3694 YYY= -0.0029 ZZZ= 0.1843 XYY= 1.0896 XXY= -0.0054 XXZ= -1.6153 XZZ= 1.0623 YZZ= 0.0015 YYZ= -1.2583 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.4866 YYYY= -305.5597 ZZZZ= -102.0065 XXXY= 0.0091 XXXZ= 15.7463 YYYX= 0.0084 YYYZ= -0.0115 ZZZX= 2.7004 ZZZY= 0.0068 XXYY= -117.6948 XXZZ= -79.6074 YYZZ= -70.3946 XXYZ= -0.0004 YYXZ= 4.0565 ZZXY= -0.0009 N-N= 2.275579830126D+02 E-N=-9.974979453554D+02 KE= 2.325059739393D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008178588 0.006289061 -0.001438136 2 6 -0.008054862 -0.006152840 -0.001351295 3 1 -0.005162600 -0.004821290 -0.007574163 4 1 -0.005156171 0.004844773 -0.007567869 5 6 0.010767788 -0.003370358 -0.000900564 6 6 -0.004851252 -0.008302408 0.003208563 7 1 -0.000069413 -0.009523012 0.000146587 8 1 0.005449434 -0.004667111 0.005812764 9 1 0.000279341 -0.004967732 -0.008493769 10 6 0.010571210 0.003252542 -0.001013823 11 6 -0.004857793 0.008338774 0.003202309 12 1 -0.000060425 0.009482812 0.000122748 13 1 0.000319774 0.004968135 -0.008518902 14 1 0.005434420 0.004644023 0.005823177 15 1 0.001791406 -0.002570499 0.009275870 16 1 0.001777731 0.002555129 0.009266502 ------------------------------------------------------------------- Cartesian Forces: Max 0.010767788 RMS 0.005812872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018284680 RMS 0.005706972 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00044342 RMS(Int)= 0.00050883 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00050883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293400 -0.696820 -0.290770 2 6 0 -1.293557 0.697490 -0.291136 3 1 0 -1.828437 -1.206231 -1.070987 4 1 0 -1.828416 1.206175 -1.071947 5 6 0 -0.427652 -1.411687 0.494542 6 6 0 1.529145 -0.688755 -0.230817 7 1 0 -0.357394 -2.478049 0.381806 8 1 0 2.038299 -1.222048 0.549925 9 1 0 1.422997 -1.222801 -1.152994 10 6 0 -0.427976 1.412850 0.493988 11 6 0 1.529447 0.687227 -0.229757 12 1 0 -0.356912 2.478746 0.380734 13 1 0 1.423495 1.222959 -1.150849 14 1 0 2.038304 1.219255 0.551943 15 1 0 -0.124506 1.044360 1.452498 16 1 0 -0.123544 -1.042516 1.452712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394310 0.000000 3 H 1.074478 2.125657 0.000000 4 H 2.125527 1.074476 2.412406 0.000000 5 C 1.370135 2.411578 2.110755 3.356967 0.000000 6 C 2.823193 3.145308 3.499574 3.946070 2.208581 7 H 2.121614 3.378358 2.427364 4.225021 1.074604 8 H 3.476040 3.936150 4.192762 4.845433 2.473853 9 H 2.898085 3.436566 3.252510 4.059332 2.484945 10 C 2.411537 1.370179 3.357085 2.110947 2.824537 11 C 3.144483 2.823690 3.945660 3.500548 2.959779 12 H 3.378186 2.121694 4.225155 2.427971 3.892740 13 H 3.436102 2.897860 4.059852 3.252911 3.615994 14 H 3.934686 3.476251 4.844436 4.193890 3.606395 15 H 2.727087 2.127736 3.786359 3.049970 2.653629 16 H 2.127862 2.727189 3.050003 3.786436 1.070915 6 7 8 9 10 6 C 0.000000 7 H 2.671313 0.000000 8 H 1.073870 2.710194 0.000000 9 H 1.070926 2.664780 1.810671 0.000000 10 C 2.961826 3.893156 3.609478 3.617362 0.000000 11 C 1.375983 3.735392 2.124186 2.124124 2.209489 12 H 3.736879 4.956795 4.411523 4.384272 1.074248 13 H 2.124210 4.383840 3.041163 2.445761 2.483846 14 H 2.124254 4.408896 2.441303 3.041224 2.474546 15 H 2.927764 3.688900 3.260210 3.784623 1.070805 16 H 2.385539 1.806178 2.349643 3.035456 2.653424 11 12 13 14 15 11 C 0.000000 12 H 2.672188 0.000000 13 H 1.070815 2.663193 0.000000 14 H 1.073798 2.711584 1.810388 0.000000 15 H 2.386020 1.805590 3.034077 2.349326 0.000000 16 H 2.924910 3.688209 3.782094 3.255853 2.086876 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 1.291512 0.700345 -0.290751 2 6 0 1.295434 -0.693959 -0.291117 3 1 0 1.825172 1.211199 -1.070968 4 1 0 1.831664 -1.201198 -1.071928 5 6 0 0.423838 1.412873 0.494561 6 6 0 -1.531001 0.684661 -0.230798 7 1 0 0.350702 2.479041 0.381825 8 1 0 -2.041592 1.216578 0.549944 9 1 0 -1.426295 1.218992 -1.152975 10 6 0 0.431787 -1.411653 0.494007 11 6 0 -1.527588 -0.691317 -0.229738 12 1 0 0.363601 -2.477736 0.380753 13 1 0 -1.420190 -1.226761 -1.150830 14 1 0 -2.035007 -1.224716 0.551962 15 1 0 0.127323 -1.043983 1.452517 16 1 0 0.120728 1.042883 1.452730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455562 3.6251251 2.3553663 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5652258508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.541832023 A.U. after 14 cycles Convg = 0.3207D-08 -V/T = 2.0088 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008148368 0.006242643 -0.001386766 2 6 -0.008064038 -0.006229262 -0.001388344 3 1 -0.005161013 -0.004828674 -0.007565039 4 1 -0.005158674 0.004847723 -0.007561900 5 6 0.010756499 -0.003542124 -0.000962978 6 6 -0.004929710 -0.008380988 0.003230409 7 1 -0.000058583 -0.009281842 0.000197794 8 1 0.005408615 -0.004640362 0.005742534 9 1 0.000301020 -0.004941668 -0.008418731 10 6 0.010696381 0.003236881 -0.000972541 11 6 -0.004874049 0.008442463 0.003203209 12 1 -0.000056378 0.009534547 0.000117066 13 1 0.000334173 0.004959253 -0.008496156 14 1 0.005440156 0.004637905 0.005800029 15 1 0.001772298 -0.002558586 0.009266849 16 1 0.001741672 0.002502090 0.009194564 ------------------------------------------------------------------- Cartesian Forces: Max 0.010756499 RMS 0.005809671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018334188 RMS 0.005699216 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00044348 RMS(Int)= 0.00050881 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00050881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293786 -0.697368 -0.290746 2 6 0 -1.293171 0.696941 -0.291160 3 1 0 -1.828994 -1.206566 -1.070985 4 1 0 -1.827858 1.205839 -1.071949 5 6 0 -0.428513 -1.412287 0.494652 6 6 0 1.528911 -0.687943 -0.230778 7 1 0 -0.357587 -2.478214 0.382101 8 1 0 2.037559 -1.221495 0.549988 9 1 0 1.422354 -1.222101 -1.152751 10 6 0 -0.427116 1.412250 0.493878 11 6 0 1.529681 0.688039 -0.229796 12 1 0 -0.356720 2.478580 0.380439 13 1 0 1.424137 1.223659 -1.151091 14 1 0 2.039045 1.219807 0.551879 15 1 0 -0.123960 1.043946 1.452668 16 1 0 -0.124091 -1.042931 1.452542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394310 0.000000 3 H 1.074478 2.125694 0.000000 4 H 2.125490 1.074476 2.412406 0.000000 5 C 1.369912 2.411220 2.110660 3.356634 0.000000 6 C 2.823350 3.144153 3.500063 3.944855 2.209623 7 H 2.121463 3.377901 2.427671 4.224714 1.074197 8 H 3.475544 3.934678 4.192614 4.843974 2.474060 9 H 2.897554 3.434987 3.252413 4.057746 2.485119 10 C 2.411895 1.370402 3.357418 2.111042 2.824537 11 C 3.145638 2.823533 3.946876 3.500059 2.961540 12 H 3.378643 2.121844 4.225461 2.427663 3.893205 13 H 3.437681 2.898392 4.061438 3.253007 3.617872 14 H 3.936158 3.476746 4.845895 4.194038 3.608329 15 H 2.727666 2.128005 3.786921 3.050110 2.653983 16 H 2.127594 2.726610 3.049862 3.785874 1.070818 6 7 8 9 10 6 C 0.000000 7 H 2.671997 0.000000 8 H 1.073777 2.710029 0.000000 9 H 1.070846 2.664917 1.810469 0.000000 10 C 2.960065 3.892691 3.607545 3.615485 0.000000 11 C 1.375983 3.736491 2.124223 2.124146 2.208448 12 H 3.735781 4.956795 4.410427 4.383014 1.074655 13 H 2.124189 4.385099 3.041173 2.445761 2.483673 14 H 2.124218 4.409992 2.441303 3.041214 2.474338 15 H 2.926673 3.688673 3.258713 3.783419 1.070902 16 H 2.385792 1.805659 2.349302 3.034987 2.653069 11 12 13 14 15 11 C 0.000000 12 H 2.671504 0.000000 13 H 1.070894 2.663055 0.000000 14 H 1.073892 2.711750 1.810589 0.000000 15 H 2.385767 1.806109 3.034545 2.349668 0.000000 16 H 2.926001 3.688436 3.783299 3.257351 2.086876 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 -1.295662 -0.693837 -0.290727 2 6 0 -1.291283 0.700466 -0.291142 3 1 0 -1.832242 -1.201588 -1.070966 4 1 0 -1.824595 1.210805 -1.071931 5 6 0 -0.432322 -1.411089 0.494671 6 6 0 1.527050 -0.692031 -0.230760 7 1 0 -0.364274 -2.477203 0.382120 8 1 0 2.034256 -1.226954 0.550007 9 1 0 1.419052 -1.225899 -1.152732 10 6 0 -0.423301 1.413434 0.493897 11 6 0 1.531535 0.683944 -0.229777 12 1 0 -0.350026 2.479570 0.380457 13 1 0 1.427437 1.219847 -1.151073 14 1 0 2.042332 1.214335 0.551898 15 1 0 -0.121140 1.044313 1.452687 16 1 0 -0.126904 -1.042555 1.452561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455575 3.6251241 2.3553663 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5652283881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.541831897 A.U. after 14 cycles Convg = 0.2877D-08 -V/T = 2.0088 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008187695 0.006365353 -0.001475227 2 6 -0.008024934 -0.006106594 -0.001300210 3 1 -0.005165089 -0.004824215 -0.007568193 4 1 -0.005154598 0.004852175 -0.007558755 5 6 0.010892942 -0.003354727 -0.000859316 6 6 -0.004867589 -0.008406165 0.003209472 7 1 -0.000065365 -0.009574747 0.000140949 8 1 0.005455219 -0.004660907 0.005789566 9 1 0.000293703 -0.004958861 -0.008470976 10 6 0.010560132 0.003424443 -0.001075941 11 6 -0.004936234 0.008417381 0.003224361 12 1 -0.000049575 0.009241720 0.000174149 13 1 0.000341491 0.004941958 -0.008444036 14 1 0.005393552 0.004617418 0.005752859 15 1 0.001755404 -0.002517477 0.009203809 16 1 0.001758635 0.002543244 0.009257489 ------------------------------------------------------------------- Cartesian Forces: Max 0.010892942 RMS 0.005809888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018334188 RMS 0.005699426 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.02789 -0.02651 0.02084 0.02127 0.02138 Eigenvalues --- 0.02149 0.02289 0.02344 0.02397 0.02418 Eigenvalues --- 0.02478 0.02578 0.02611 0.02633 0.02725 Eigenvalues --- 0.06944 0.09311 0.14760 0.15037 0.15062 Eigenvalues --- 0.15765 0.15808 0.15814 0.15840 0.16001 Eigenvalues --- 0.16168 0.16405 0.21163 0.34105 0.35238 Eigenvalues --- 0.35265 0.35687 0.36402 0.36669 0.36671 Eigenvalues --- 0.36758 0.36973 0.37220 0.45343 0.48048 Eigenvalues --- 0.48216 0.492511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.02434 0.00239 -0.04892 0.34452 0.00115 R6 R7 R8 R9 R10 1 -0.03537 -0.09515 0.46957 -0.00004 0.31867 R11 R12 R13 R14 R15 1 0.29541 -0.00119 0.20117 -0.01304 -0.01291 R16 R17 R18 R19 R20 1 -0.05461 0.20809 -0.00231 -0.00555 -0.14376 R21 R22 R23 R24 R25 1 -0.14757 0.00382 0.03217 0.01104 0.00992 R26 A1 A2 A3 A4 1 -0.04180 -0.02128 0.02634 0.00700 0.00750 A5 A6 A7 A8 A9 1 -0.01963 0.00487 0.06143 0.03316 0.01758 A10 A11 A12 A13 A14 1 0.01284 0.08050 0.07916 -0.00650 0.01315 A15 A16 A17 A18 D1 1 0.00940 -0.02088 -0.01915 0.00358 -0.03537 D2 D3 D4 D5 D6 1 -0.00057 0.02463 0.05942 0.05822 -0.24053 D7 D8 D9 D10 D11 1 0.11495 -0.18381 -0.02623 0.01805 0.00846 D12 D13 D14 D15 D16 1 0.05275 0.15914 0.24711 -0.26474 -0.17678 RFO step: Lambda0=5.211730370D-04 Lambda=-2.77365149D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.069 Iteration 1 RMS(Cart)= 0.02430157 RMS(Int)= 0.00101846 Iteration 2 RMS(Cart)= 0.00082178 RMS(Int)= 0.00073202 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00073202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 0.00852 0.00000 -0.00869 -0.00879 2.62621 R2 2.03047 0.01036 0.00000 0.00122 0.00122 2.03169 R3 2.58881 0.01718 0.00000 0.01808 0.01798 2.60679 R4 5.33558 0.00259 0.00000 0.00282 0.00308 5.33866 R5 2.03047 0.01036 0.00000 0.00095 0.00095 2.03142 R6 2.58931 0.01691 0.00000 0.02117 0.02128 2.61059 R7 5.33622 0.00256 0.00000 -0.09692 -0.09737 5.23885 R8 4.17551 -0.00448 0.00000 -0.03868 -0.03848 4.13702 R9 2.03007 0.00792 0.00000 0.00310 0.00305 2.03312 R10 4.67539 0.00007 0.00000 0.02028 0.02007 4.69546 R11 4.69632 -0.00011 0.00000 0.02085 0.02073 4.71705 R12 2.02351 0.00941 0.00000 0.00050 0.00048 2.02399 R13 5.04912 0.00255 0.00000 -0.02384 -0.02376 5.02536 R14 2.02910 0.00909 0.00000 -0.00044 -0.00034 2.02876 R15 2.02355 0.00982 0.00000 -0.00070 -0.00065 2.02290 R16 2.60009 0.01828 0.00000 0.02478 0.02487 2.62497 R17 4.50860 0.00069 0.00000 -0.00423 -0.00416 4.50444 R18 4.17526 -0.00445 0.00000 -0.14823 -0.14844 4.02682 R19 2.03017 0.00790 0.00000 0.00210 0.00194 2.03210 R20 4.69392 -0.00005 0.00000 -0.07877 -0.07863 4.61529 R21 4.67631 0.00006 0.00000 -0.08609 -0.08585 4.59045 R22 2.02349 0.00944 0.00000 0.00166 0.00175 2.02523 R23 5.04948 0.00251 0.00000 -0.06513 -0.06488 4.98460 R24 2.02349 0.00980 0.00000 0.00460 0.00454 2.02802 R25 2.02914 0.00909 0.00000 0.00469 0.00458 2.03372 R26 4.50903 0.00068 0.00000 -0.06150 -0.06169 4.44734 A1 2.06439 -0.00081 0.00000 -0.00084 -0.00076 2.06363 A2 2.12004 0.00118 0.00000 0.00450 0.00434 2.12438 A3 2.07540 -0.00047 0.00000 -0.00254 -0.00248 2.07292 A4 2.06412 -0.00075 0.00000 0.00552 0.00565 2.06977 A5 2.12017 0.00113 0.00000 -0.00560 -0.00608 2.11409 A6 2.07548 -0.00047 0.00000 -0.00313 -0.00294 2.07254 A7 2.09369 0.00140 0.00000 -0.00299 -0.00318 2.09051 A8 2.10885 -0.00029 0.00000 -0.00718 -0.00739 2.10146 A9 2.00122 -0.00095 0.00000 -0.00480 -0.00507 1.99615 A10 2.01007 -0.00048 0.00000 -0.00245 -0.00243 2.00765 A11 2.08994 -0.00007 0.00000 -0.00114 -0.00126 2.08869 A12 2.09387 -0.00029 0.00000 -0.00053 -0.00059 2.09328 A13 2.09360 0.00138 0.00000 -0.01870 -0.02003 2.07358 A14 2.10870 -0.00028 0.00000 -0.01196 -0.01352 2.09518 A15 2.00104 -0.00093 0.00000 -0.00685 -0.00856 1.99248 A16 2.09402 -0.00029 0.00000 -0.02306 -0.02548 2.06854 A17 2.08997 -0.00008 0.00000 -0.02364 -0.02598 2.06399 A18 2.00995 -0.00047 0.00000 -0.00478 -0.00778 2.00216 D1 -0.00033 0.00000 0.00000 -0.00770 -0.00780 -0.00813 D2 -2.90854 0.00055 0.00000 0.00845 0.00852 -2.90003 D3 2.90817 -0.00053 0.00000 -0.00255 -0.00270 2.90547 D4 -0.00004 0.00001 0.00000 0.01360 0.01362 0.01358 D5 -2.99991 0.00099 0.00000 -0.01229 -0.01216 -3.01207 D6 0.58146 0.00078 0.00000 0.02816 0.02809 0.60955 D7 -0.09283 0.00041 0.00000 -0.00687 -0.00680 -0.09963 D8 -2.79465 0.00020 0.00000 0.03357 0.03345 -2.76120 D9 2.99999 -0.00098 0.00000 0.02099 0.02042 3.02041 D10 -0.58250 -0.00077 0.00000 -0.07889 -0.07873 -0.66122 D11 0.09326 -0.00040 0.00000 0.03613 0.03565 0.12891 D12 2.79395 -0.00019 0.00000 -0.06376 -0.06350 2.73046 D13 2.67891 -0.00217 0.00000 -0.07073 -0.07004 2.60886 D14 -0.00027 -0.00001 0.00000 0.05608 0.05509 0.05482 D15 -0.00019 0.00001 0.00000 -0.06004 -0.05912 -0.05931 D16 -2.67937 0.00217 0.00000 0.06677 0.06602 -2.61335 Item Value Threshold Converged? Maximum Force 0.018285 0.000450 NO RMS Force 0.005707 0.000300 NO Maximum Displacement 0.100357 0.001800 NO RMS Displacement 0.024303 0.001200 NO Predicted change in Energy=-3.048059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291332 -0.687387 -0.291237 2 6 0 -1.294352 0.702340 -0.291511 3 1 0 -1.838936 -1.197394 -1.063192 4 1 0 -1.836010 1.215414 -1.065426 5 6 0 -0.411397 -1.410558 0.486984 6 6 0 1.533046 -0.705088 -0.230045 7 1 0 -0.353291 -2.479065 0.375474 8 1 0 2.065883 -1.226502 0.542467 9 1 0 1.455545 -1.229574 -1.160003 10 6 0 -0.400146 1.418595 0.480383 11 6 0 1.476663 0.682696 -0.210109 12 1 0 -0.358388 2.487212 0.367791 13 1 0 1.410746 1.206306 -1.144566 14 1 0 2.018164 1.203617 0.560360 15 1 0 -0.136672 1.069994 1.458960 16 1 0 -0.119630 -1.050450 1.452560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389731 0.000000 3 H 1.075124 2.121568 0.000000 4 H 2.125252 1.074981 2.412810 0.000000 5 C 1.379453 2.418678 2.118101 3.366784 0.000000 6 C 2.825097 3.158926 3.508100 3.966955 2.189219 7 H 2.129444 3.384051 2.433019 4.233654 1.075879 8 H 3.500943 3.963222 4.222156 4.875761 2.484728 9 H 2.931562 3.471096 3.296060 4.101371 2.496156 10 C 2.413456 1.381465 3.360972 2.119556 2.829183 11 C 3.089580 2.772280 3.905852 3.462537 2.903863 12 H 3.373838 2.120489 4.220906 2.419700 3.899953 13 H 3.408148 2.880841 4.042874 3.247734 3.581919 14 H 3.905622 3.456837 4.824727 4.183059 3.569603 15 H 2.735840 2.130620 3.794733 3.046543 2.678311 16 H 2.132025 2.737522 3.050674 3.797414 1.071047 6 7 8 9 10 6 C 0.000000 7 H 2.659307 0.000000 8 H 1.073575 2.729323 0.000000 9 H 1.070473 2.681568 1.808570 0.000000 10 C 2.958373 3.899353 3.616862 3.625914 0.000000 11 C 1.389072 3.699779 2.135084 2.135303 2.130901 12 H 3.758419 4.966285 4.438386 4.408969 1.075344 13 H 2.122435 4.359393 3.032134 2.436340 2.442306 14 H 2.122082 4.384076 2.430653 3.032590 2.429164 15 H 2.965065 3.717080 3.311359 3.831727 1.071706 16 H 2.383647 1.804342 2.373969 3.055936 2.668332 11 12 13 14 15 11 C 0.000000 12 H 2.637737 0.000000 13 H 1.073183 2.656648 0.000000 14 H 1.076199 2.707896 1.809899 0.000000 15 H 2.353431 1.802309 3.031737 2.338515 0.000000 16 H 2.883818 3.707935 3.765642 3.232182 2.120522 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 1.236876 0.784754 -0.279548 2 6 0 1.345864 -0.600691 -0.283239 3 1 0 1.749669 1.337372 -1.046063 4 1 0 1.930759 -1.068618 -1.054294 5 6 0 0.298645 1.436364 0.493768 6 6 0 -1.581003 0.586900 -0.239727 7 1 0 0.160052 2.497666 0.384467 8 1 0 -2.157728 1.063819 0.530012 9 1 0 -1.536870 1.118599 -1.167769 10 6 0 0.503215 -1.385380 0.480078 11 6 0 -1.419105 -0.792601 -0.222799 12 1 0 0.543898 -2.453723 0.364526 13 1 0 -1.306567 -1.306813 -1.158024 14 1 0 -1.924970 -1.355633 0.542250 15 1 0 0.206719 -1.060863 1.457489 16 1 0 0.028079 1.052121 1.456209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4479485 3.6884682 2.3749138 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9565990215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543810792 A.U. after 14 cycles Convg = 0.9983D-08 -V/T = 2.0091 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008715174 0.008486786 -0.002306835 2 6 -0.007045750 -0.010476342 -0.001386029 3 1 -0.005263843 -0.004801311 -0.006950766 4 1 -0.005547530 0.004279749 -0.007022451 5 6 0.016934581 -0.001496780 -0.003800290 6 6 -0.016808158 -0.009076446 0.007415288 7 1 -0.000459754 -0.008316027 0.000080758 8 1 0.005826732 -0.004264139 0.005933981 9 1 0.000723299 -0.004703404 -0.009137582 10 6 0.015447925 -0.002358619 -0.002521179 11 6 -0.005511955 0.014236666 0.003276472 12 1 0.001910934 0.008966255 -0.000285673 13 1 0.001240563 0.004843977 -0.007143101 14 1 0.005515267 0.004475048 0.004068823 15 1 0.000603019 -0.002243572 0.009971347 16 1 0.001149844 0.002448160 0.009807240 ------------------------------------------------------------------- Cartesian Forces: Max 0.016934581 RMS 0.007112398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018044895 RMS 0.005897987 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04343 -0.00046 0.02107 0.02132 0.02153 Eigenvalues --- 0.02226 0.02333 0.02388 0.02398 0.02444 Eigenvalues --- 0.02494 0.02626 0.02746 0.02809 0.02881 Eigenvalues --- 0.07941 0.09532 0.14597 0.14797 0.15123 Eigenvalues --- 0.15733 0.15779 0.15796 0.15820 0.16000 Eigenvalues --- 0.16285 0.16483 0.21557 0.33868 0.35027 Eigenvalues --- 0.35189 0.35554 0.36412 0.36668 0.36671 Eigenvalues --- 0.36728 0.36969 0.37508 0.45517 0.48039 Eigenvalues --- 0.48172 0.492691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05532 0.00166 -0.07104 0.27258 0.00173 R6 R7 R8 R9 R10 1 -0.07186 0.11227 0.41124 -0.00213 0.19394 R11 R12 R13 R14 R15 1 0.19775 -0.00372 0.16538 -0.01218 -0.01390 R16 R17 R18 R19 R20 1 -0.09483 0.15178 0.36055 -0.01551 0.03974 R21 R22 R23 R24 R25 1 0.06754 0.00072 0.27088 0.00752 0.00553 R26 A1 A2 A3 A4 1 0.09003 -0.02748 0.03828 -0.00495 -0.00877 A5 A6 A7 A8 A9 1 0.00515 0.00407 0.05176 0.04568 0.02302 A10 A11 A12 A13 A14 1 0.01032 0.07127 0.07313 0.04740 0.04510 A15 A16 A17 A18 D1 1 0.02971 0.02764 0.03521 0.02934 -0.01900 D2 D3 D4 D5 D6 1 -0.02157 0.00953 0.00695 0.05949 -0.23191 D7 D8 D9 D10 D11 1 0.08536 -0.20604 -0.08446 0.17361 -0.08525 D12 D13 D14 D15 D16 1 0.17282 0.26467 0.09026 -0.10546 -0.27986 RFO step: Lambda0=4.448149464D-03 Lambda=-5.76843670D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.02569994 RMS(Int)= 0.00042039 Iteration 2 RMS(Cart)= 0.00032296 RMS(Int)= 0.00028127 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00028127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62621 0.00353 0.00000 0.01541 0.01539 2.64160 R2 2.03169 0.00995 0.00000 0.02062 0.02062 2.05231 R3 2.60679 0.01570 0.00000 0.00823 0.00828 2.61506 R4 5.33866 -0.00081 0.00000 0.12467 0.12459 5.46325 R5 2.03142 0.00989 0.00000 0.02019 0.02019 2.05161 R6 2.61059 0.01725 0.00000 0.01162 0.01169 2.62228 R7 5.23885 0.00522 0.00000 0.06379 0.06368 5.30253 R8 4.13702 -0.00535 0.00000 0.14200 0.14214 4.27917 R9 2.03312 0.00621 0.00000 0.01738 0.01738 2.05050 R10 4.69546 -0.00227 0.00000 0.10156 0.10156 4.79702 R11 4.71705 -0.00321 0.00000 0.06976 0.06985 4.78691 R12 2.02399 0.00995 0.00000 0.02118 0.02126 2.04524 R13 5.02536 0.00336 0.00000 0.11933 0.11933 5.14469 R14 2.02876 0.01031 0.00000 0.01687 0.01687 2.04563 R15 2.02290 0.01174 0.00000 0.01923 0.01919 2.04209 R16 2.62497 0.01804 0.00000 0.00696 0.00698 2.63195 R17 4.50444 0.00007 0.00000 0.05243 0.05221 4.55665 R18 4.02682 -0.00918 0.00000 0.01721 0.01742 4.04424 R19 2.03210 0.01165 0.00000 0.01906 0.01911 2.05122 R20 4.61529 0.00223 0.00000 0.01113 0.01107 4.62636 R21 4.59045 0.00176 0.00000 0.00627 0.00631 4.59676 R22 2.02523 0.00927 0.00000 0.02064 0.02062 2.04585 R23 4.98460 -0.00419 0.00000 -0.00298 -0.00306 4.98154 R24 2.02802 0.00741 0.00000 0.01828 0.01831 2.04633 R25 2.03372 0.00701 0.00000 0.01709 0.01707 2.05079 R26 4.44734 0.00168 0.00000 0.00371 0.00376 4.45110 A1 2.06363 0.00125 0.00000 -0.00361 -0.00361 2.06001 A2 2.12438 -0.00304 0.00000 -0.00217 -0.00224 2.12215 A3 2.07292 0.00162 0.00000 0.00741 0.00745 2.08037 A4 2.06977 -0.00148 0.00000 -0.00167 -0.00164 2.06812 A5 2.11409 0.00237 0.00000 -0.00470 -0.00480 2.10929 A6 2.07254 -0.00072 0.00000 0.00341 0.00338 2.07592 A7 2.09051 0.00152 0.00000 0.01758 0.01696 2.10747 A8 2.10146 -0.00082 0.00000 0.00501 0.00431 2.10577 A9 1.99615 -0.00077 0.00000 0.00379 0.00312 1.99927 A10 2.00765 0.00053 0.00000 0.00237 0.00131 2.00896 A11 2.08869 -0.00132 0.00000 0.01668 0.01570 2.10438 A12 2.09328 -0.00210 0.00000 0.01342 0.01249 2.10577 A13 2.07358 -0.00007 0.00000 0.00254 0.00248 2.07605 A14 2.09518 -0.00037 0.00000 0.00135 0.00137 2.09655 A15 1.99248 -0.00068 0.00000 0.00020 0.00019 1.99268 A16 2.06854 0.00154 0.00000 0.00551 0.00543 2.07397 A17 2.06399 0.00104 0.00000 0.00478 0.00477 2.06876 A18 2.00216 -0.00209 0.00000 -0.00282 -0.00286 1.99930 D1 -0.00813 0.00125 0.00000 -0.00399 -0.00390 -0.01204 D2 -2.90003 0.00059 0.00000 0.00906 0.00918 -2.89084 D3 2.90547 0.00066 0.00000 0.00519 0.00527 2.91074 D4 0.01358 0.00000 0.00000 0.01825 0.01836 0.03194 D5 -3.01207 0.00150 0.00000 0.01201 0.01210 -2.99996 D6 0.60955 0.00185 0.00000 -0.05150 -0.05145 0.55810 D7 -0.09963 0.00085 0.00000 0.01984 0.01996 -0.07967 D8 -2.76120 0.00121 0.00000 -0.04367 -0.04359 -2.80479 D9 3.02041 0.00223 0.00000 -0.00088 -0.00086 3.01955 D10 -0.66122 -0.00026 0.00000 0.00750 0.00751 -0.65371 D11 0.12891 0.00167 0.00000 0.01290 0.01299 0.14190 D12 2.73046 -0.00082 0.00000 0.02129 0.02136 2.75182 D13 2.60886 -0.00293 0.00000 0.04672 0.04688 2.65575 D14 0.05482 -0.00311 0.00000 0.03431 0.03448 0.08930 D15 -0.05931 0.00380 0.00000 -0.03102 -0.03126 -0.09057 D16 -2.61335 0.00362 0.00000 -0.04343 -0.04366 -2.65701 Item Value Threshold Converged? Maximum Force 0.018045 0.000450 NO RMS Force 0.005898 0.000300 NO Maximum Displacement 0.078282 0.001800 NO RMS Displacement 0.025656 0.001200 NO Predicted change in Energy=-6.103507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315834 -0.693779 -0.295419 2 6 0 -1.310458 0.704081 -0.291197 3 1 0 -1.872793 -1.199642 -1.078598 4 1 0 -1.851454 1.226480 -1.074197 5 6 0 -0.443824 -1.424425 0.492456 6 6 0 1.574471 -0.695661 -0.230775 7 1 0 -0.367929 -2.501411 0.384118 8 1 0 2.085960 -1.226436 0.561986 9 1 0 1.470564 -1.243381 -1.156497 10 6 0 -0.398600 1.409897 0.480756 11 6 0 1.494484 0.694725 -0.215569 12 1 0 -0.344488 2.488815 0.374799 13 1 0 1.411483 1.223310 -1.157013 14 1 0 2.026384 1.236081 0.560155 15 1 0 -0.121086 1.046351 1.462020 16 1 0 -0.116988 -1.044851 1.451865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397877 0.000000 3 H 1.086034 2.135506 0.000000 4 H 2.140275 1.085664 2.426219 0.000000 5 C 1.383832 2.428108 2.135578 3.385723 0.000000 6 C 2.891028 3.207140 3.585587 4.017829 2.264437 7 H 2.151238 3.408752 2.469566 4.269039 1.085079 8 H 3.548389 3.998809 4.285319 4.919057 2.538472 9 H 2.967748 3.503632 3.344550 4.140385 2.533121 10 C 2.422646 1.387649 3.378538 2.135955 2.834707 11 C 3.135634 2.805976 3.958787 3.495040 2.957893 12 H 3.394350 2.135866 4.248858 2.442136 3.916269 13 H 3.443230 2.903136 4.082072 3.263990 3.629520 14 H 3.953073 3.484586 4.880762 4.208186 3.631088 15 H 2.746646 2.146048 3.816766 3.075551 2.673752 16 H 2.147902 2.742517 3.083838 3.814224 1.082295 6 7 8 9 10 6 C 0.000000 7 H 2.722452 0.000000 8 H 1.082503 2.771059 0.000000 9 H 1.080627 2.708540 1.825427 0.000000 10 C 2.971979 3.912621 3.623519 3.635141 0.000000 11 C 1.392768 3.747464 2.155295 2.154570 2.140118 12 H 3.766963 4.990290 4.443558 4.423637 1.085458 13 H 2.137038 4.406238 3.067757 2.467398 2.448163 14 H 2.135748 4.442135 2.463239 3.066523 2.432501 15 H 2.962276 3.716103 3.293429 3.825291 1.082617 16 H 2.411275 1.823354 2.382822 3.059949 2.654835 11 12 13 14 15 11 C 0.000000 12 H 2.636117 0.000000 13 H 1.082870 2.651677 0.000000 14 H 1.085234 2.687887 1.823988 0.000000 15 H 2.355422 1.820072 3.039641 2.336875 0.000000 16 H 2.898846 3.701166 3.779819 3.254511 2.091231 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 1.310104 0.704189 -0.286527 2 6 0 1.316984 -0.693654 -0.279536 3 1 0 1.868332 1.213412 -1.066619 4 1 0 1.868285 -1.212790 -1.057501 5 6 0 0.425944 1.428660 0.493470 6 6 0 -1.580503 0.680751 -0.243063 7 1 0 0.341383 2.504723 0.382415 8 1 0 -2.102444 1.208543 0.544862 9 1 0 -1.474618 1.227564 -1.169097 10 6 0 0.405720 -1.405967 0.487131 11 6 0 -1.488412 -0.708844 -0.224479 12 1 0 0.361873 -2.485524 0.382948 13 1 0 -1.393857 -1.238507 -1.164226 14 1 0 -2.021215 -1.253353 0.548414 15 1 0 0.117824 -1.042972 1.465604 16 1 0 0.095421 1.048090 1.451219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4129270 3.5767682 2.3235287 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0095882204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543923881 A.U. after 13 cycles Convg = 0.7125D-08 -V/T = 2.0100 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004653501 0.002933281 -0.001234840 2 6 -0.002596734 -0.005342692 -0.001433983 3 1 -0.000959480 -0.001731279 -0.001102989 4 1 -0.001446568 0.000910305 -0.001325445 5 6 0.011235157 -0.001435685 -0.001731191 6 6 -0.012866366 -0.005108504 0.003995752 7 1 -0.001801344 -0.001456020 0.000386973 8 1 0.002317080 -0.000401070 0.001578425 9 1 0.001355871 -0.000332797 -0.002717914 10 6 0.008097717 0.000033205 -0.000098599 11 6 -0.000171766 0.008514308 0.000256537 12 1 0.000993312 0.001778174 0.000604101 13 1 0.001395482 0.000803667 -0.001313974 14 1 0.001973944 0.000977171 -0.000111503 15 1 -0.001455051 0.000401440 0.002338751 16 1 -0.001417753 -0.000543504 0.001909900 ------------------------------------------------------------------- Cartesian Forces: Max 0.012866366 RMS 0.003553977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007813545 RMS 0.002473665 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03538 -0.00176 0.02065 0.02116 0.02140 Eigenvalues --- 0.02225 0.02238 0.02362 0.02401 0.02428 Eigenvalues --- 0.02485 0.02551 0.02744 0.02777 0.02890 Eigenvalues --- 0.08371 0.09467 0.14600 0.14817 0.15227 Eigenvalues --- 0.15720 0.15758 0.15824 0.15835 0.16001 Eigenvalues --- 0.16305 0.16492 0.21607 0.34057 0.35201 Eigenvalues --- 0.35397 0.35660 0.36463 0.36671 0.36684 Eigenvalues --- 0.36863 0.37042 0.37651 0.45553 0.47747 Eigenvalues --- 0.48189 0.491531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06237 -0.00209 -0.06943 0.14793 -0.00120 R6 R7 R8 R9 R10 1 -0.07647 0.14707 0.28399 -0.00761 0.06283 R11 R12 R13 R14 R15 1 0.10889 -0.00927 0.06999 -0.01224 -0.01550 R16 R17 R18 R19 R20 1 -0.09789 0.09411 0.48584 -0.01976 0.10450 R21 R22 R23 R24 R25 1 0.14848 -0.00484 0.38173 0.00181 0.00018 R26 A1 A2 A3 A4 1 0.14296 -0.02665 0.04390 -0.01564 -0.01737 A5 A6 A7 A8 A9 1 0.02610 -0.00144 0.03169 0.04105 0.01618 A10 A11 A12 A13 A14 1 0.00236 0.04660 0.05093 0.06453 0.05419 A15 A16 A17 A18 D1 1 0.03491 0.04386 0.05397 0.03824 -0.00545 D2 D3 D4 D5 D6 1 -0.03650 0.00064 -0.03041 0.06276 -0.19085 D7 D8 D9 D10 D11 1 0.06770 -0.18591 -0.09865 0.23148 -0.12751 D12 D13 D14 D15 D16 1 0.20262 0.27185 0.00783 -0.02382 -0.28784 RFO step: Lambda0=2.152438532D-03 Lambda=-2.34543855D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.02834782 RMS(Int)= 0.00045019 Iteration 2 RMS(Cart)= 0.00037917 RMS(Int)= 0.00022278 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64160 0.00092 0.00000 0.00622 0.00625 2.64785 R2 2.05231 0.00209 0.00000 0.00219 0.00219 2.05449 R3 2.61506 0.00526 0.00000 0.00279 0.00285 2.61792 R4 5.46325 -0.00287 0.00000 -0.05929 -0.05934 5.40391 R5 2.05161 0.00212 0.00000 0.00276 0.00276 2.05437 R6 2.62228 0.00781 0.00000 -0.00478 -0.00468 2.61760 R7 5.30253 0.00265 0.00000 0.04691 0.04674 5.34926 R8 4.27917 -0.00186 0.00000 -0.10353 -0.10366 4.17550 R9 2.05050 -0.00079 0.00000 0.00221 0.00219 2.05269 R10 4.79702 -0.00213 0.00000 -0.09983 -0.09971 4.69731 R11 4.78691 -0.00249 0.00000 -0.06902 -0.06886 4.71804 R12 2.04524 0.00130 0.00000 0.00245 0.00249 2.04773 R13 5.14469 0.00353 0.00000 -0.11648 -0.11646 5.02823 R14 2.04563 0.00341 0.00000 0.00217 0.00211 2.04775 R15 2.04209 0.00348 0.00000 0.00227 0.00220 2.04429 R16 2.63195 0.00698 0.00000 -0.00164 -0.00167 2.63028 R17 4.55665 -0.00063 0.00000 -0.05876 -0.05887 4.49778 R18 4.04424 -0.00453 0.00000 0.10612 0.10602 4.15026 R19 2.05122 0.00363 0.00000 0.00104 0.00105 2.05227 R20 4.62636 0.00233 0.00000 0.03269 0.03283 4.65919 R21 4.59676 0.00146 0.00000 0.07031 0.07049 4.66725 R22 2.04585 0.00117 0.00000 0.00272 0.00275 2.04860 R23 4.98154 -0.00301 0.00000 0.11090 0.11090 5.09243 R24 2.04633 0.00029 0.00000 0.00235 0.00228 2.04861 R25 2.05079 0.00068 0.00000 0.00140 0.00132 2.05212 R26 4.45110 0.00105 0.00000 0.02198 0.02191 4.47301 A1 2.06001 0.00125 0.00000 -0.00138 -0.00143 2.05858 A2 2.12215 -0.00153 0.00000 0.00121 0.00115 2.12330 A3 2.08037 0.00007 0.00000 -0.00296 -0.00298 2.07739 A4 2.06812 -0.00163 0.00000 -0.00319 -0.00322 2.06490 A5 2.10929 0.00330 0.00000 0.00635 0.00625 2.11553 A6 2.07592 -0.00152 0.00000 0.00086 0.00083 2.07676 A7 2.10747 0.00019 0.00000 -0.00658 -0.00662 2.10085 A8 2.10577 -0.00056 0.00000 0.00122 0.00111 2.10688 A9 1.99927 -0.00018 0.00000 -0.00186 -0.00193 1.99734 A10 2.00896 0.00140 0.00000 -0.00202 -0.00221 2.00675 A11 2.10438 -0.00169 0.00000 -0.00482 -0.00491 2.09947 A12 2.10577 -0.00198 0.00000 -0.00342 -0.00349 2.10228 A13 2.07605 -0.00008 0.00000 0.01239 0.01188 2.08793 A14 2.09655 -0.00063 0.00000 0.00841 0.00787 2.10442 A15 1.99268 -0.00056 0.00000 0.00592 0.00535 1.99803 A16 2.07397 0.00096 0.00000 0.01155 0.01094 2.08491 A17 2.06876 0.00064 0.00000 0.01402 0.01344 2.08221 A18 1.99930 -0.00122 0.00000 0.00822 0.00741 2.00671 D1 -0.01204 0.00123 0.00000 0.00696 0.00696 -0.00508 D2 -2.89084 0.00080 0.00000 -0.01045 -0.01037 -2.90121 D3 2.91074 0.00017 0.00000 -0.00982 -0.00984 2.90091 D4 0.03194 -0.00025 0.00000 -0.02722 -0.02717 0.00477 D5 -2.99996 0.00128 0.00000 0.00136 0.00139 -2.99857 D6 0.55810 0.00287 0.00000 0.02209 0.02217 0.58027 D7 -0.07967 0.00036 0.00000 -0.01541 -0.01539 -0.09506 D8 -2.80479 0.00195 0.00000 0.00532 0.00539 -2.79939 D9 3.01955 0.00195 0.00000 -0.01304 -0.01315 3.00639 D10 -0.65371 -0.00084 0.00000 0.04434 0.04437 -0.60934 D11 0.14190 0.00154 0.00000 -0.02993 -0.03001 0.11189 D12 2.75182 -0.00125 0.00000 0.02745 0.02751 2.77933 D13 2.65575 -0.00265 0.00000 0.01217 0.01257 2.66832 D14 0.08930 -0.00296 0.00000 -0.05299 -0.05315 0.03616 D15 -0.09057 0.00372 0.00000 0.04296 0.04309 -0.04748 D16 -2.65701 0.00342 0.00000 -0.02220 -0.02263 -2.67965 Item Value Threshold Converged? Maximum Force 0.007814 0.000450 NO RMS Force 0.002474 0.000300 NO Maximum Displacement 0.066547 0.001800 NO RMS Displacement 0.028331 0.001200 NO Predicted change in Energy=-1.438508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305390 -0.691577 -0.291423 2 6 0 -1.315541 0.709567 -0.294097 3 1 0 -1.854653 -1.206602 -1.075670 4 1 0 -1.866353 1.219656 -1.080391 5 6 0 -0.414873 -1.410710 0.488963 6 6 0 1.553575 -0.714932 -0.234471 7 1 0 -0.333359 -2.488182 0.377946 8 1 0 2.065646 -1.261651 0.548547 9 1 0 1.445035 -1.249306 -1.168780 10 6 0 -0.427665 1.435292 0.482891 11 6 0 1.513681 0.676142 -0.208674 12 1 0 -0.371111 2.513745 0.368150 13 1 0 1.417158 1.224048 -1.139108 14 1 0 2.029527 1.207986 0.585237 15 1 0 -0.121448 1.070509 1.456737 16 1 0 -0.094335 -1.033827 1.453033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401184 0.000000 3 H 1.087191 2.138505 0.000000 4 H 2.142419 1.087125 2.426291 0.000000 5 C 1.385343 2.433097 2.136049 3.389467 0.000000 6 C 2.859627 3.203838 3.544767 4.019218 2.209581 7 H 2.149578 3.412026 2.463693 4.269060 1.086239 8 H 3.520571 4.003521 4.243802 4.926554 2.485708 9 H 2.940349 3.496146 3.301278 4.131449 2.496682 10 C 2.427660 1.385176 3.383048 2.135456 2.846037 11 C 3.134432 2.830709 3.955007 3.532694 2.925913 12 H 3.403235 2.141396 4.257523 2.451262 3.926558 13 H 3.435179 2.906265 4.076375 3.284039 3.598458 14 H 3.936819 3.494443 4.865769 4.237019 3.583563 15 H 2.750041 2.149780 3.821298 3.082848 2.679390 16 H 2.151027 2.753767 3.085921 3.825764 1.083613 6 7 8 9 10 6 C 0.000000 7 H 2.660825 0.000000 8 H 1.083622 2.699761 0.000000 9 H 1.081790 2.662679 1.826068 0.000000 10 C 3.010545 3.926009 3.673474 3.666345 0.000000 11 C 1.391885 3.710610 2.152462 2.152642 2.196223 12 H 3.806826 5.002079 4.497104 4.452088 1.086014 13 H 2.143973 4.375661 3.073665 2.473689 2.465538 14 H 2.143844 4.391794 2.470174 3.075141 2.469805 15 H 2.975514 3.724644 3.323727 3.837805 1.084071 16 H 2.380120 1.824306 2.352768 3.047950 2.673730 11 12 13 14 15 11 C 0.000000 12 H 2.694800 0.000000 13 H 1.084078 2.670777 0.000000 14 H 1.085933 2.741386 1.829924 0.000000 15 H 2.367016 1.824907 3.021472 2.324888 0.000000 16 H 2.875931 3.720060 3.755237 3.207739 2.104514 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 1.218257 0.839283 -0.274981 2 6 0 1.389581 -0.551348 -0.285356 3 1 0 1.711405 1.419230 -1.051158 4 1 0 2.002236 -0.989499 -1.069268 5 6 0 0.244164 1.446057 0.500998 6 6 0 -1.624793 0.533308 -0.244747 7 1 0 0.040184 2.507715 0.395218 8 1 0 -2.203153 1.012322 0.536458 9 1 0 -1.570348 1.082780 -1.175008 10 6 0 0.584389 -1.379487 0.479212 11 6 0 -1.425331 -0.844088 -0.226317 12 1 0 0.653297 -2.456506 0.357945 13 1 0 -1.258327 -1.371098 -1.158838 14 1 0 -1.883434 -1.436963 0.559744 15 1 0 0.229785 -1.058783 1.452153 16 1 0 -0.039243 1.028450 1.459904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986324 3.5842128 2.3216319 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9068802378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543810313 A.U. after 12 cycles Convg = 0.8232D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004733422 0.003833599 -0.001760457 2 6 -0.002933048 -0.006075821 -0.000790883 3 1 -0.000554943 -0.001175350 -0.000529270 4 1 -0.000836962 0.000587891 -0.000629012 5 6 0.009595418 -0.001558996 -0.001065080 6 6 -0.011013304 -0.003429816 0.003530620 7 1 -0.001992672 -0.000895779 0.000874057 8 1 0.002411921 -0.000091707 0.000834455 9 1 0.001703203 0.000142492 -0.002207773 10 6 0.008196215 -0.001297586 0.000662102 11 6 0.000062181 0.008600160 -0.000791423 12 1 0.000624508 0.001079181 0.000415565 13 1 0.002230041 -0.000066051 -0.000311435 14 1 0.001895005 0.000226523 -0.000821681 15 1 -0.002407965 0.000889234 0.001254945 16 1 -0.002246178 -0.000767975 0.001335271 ------------------------------------------------------------------- Cartesian Forces: Max 0.011013304 RMS 0.003295716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006230717 RMS 0.002281277 Search for a saddle point. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02716 0.00248 0.01295 0.02090 0.02139 Eigenvalues --- 0.02158 0.02224 0.02353 0.02398 0.02436 Eigenvalues --- 0.02494 0.02582 0.02625 0.02670 0.03152 Eigenvalues --- 0.08155 0.10027 0.14674 0.14881 0.15150 Eigenvalues --- 0.15765 0.15790 0.15800 0.15830 0.16000 Eigenvalues --- 0.16381 0.16545 0.21765 0.34037 0.35181 Eigenvalues --- 0.35277 0.35721 0.36474 0.36641 0.36671 Eigenvalues --- 0.36870 0.37054 0.38374 0.45946 0.47711 Eigenvalues --- 0.48143 0.494231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05635 -0.00362 -0.06790 0.18356 -0.00342 R6 R7 R8 R9 R10 1 -0.06903 0.16728 0.37039 -0.01211 0.13840 R11 R12 R13 R14 R15 1 0.16366 -0.01432 0.21399 -0.01076 -0.01468 R16 R17 R18 R19 R20 1 -0.09641 0.15724 0.43496 -0.01777 0.15317 R21 R22 R23 R24 R25 1 0.14774 -0.01249 0.31758 -0.00753 -0.00515 R26 A1 A2 A3 A4 1 0.16740 -0.02179 0.03799 -0.01319 -0.01930 A5 A6 A7 A8 A9 1 0.03333 -0.00942 0.03663 0.03309 0.01719 A10 A11 A12 A13 A14 1 0.00905 0.04302 0.04228 0.04672 0.03830 A15 A16 A17 A18 D1 1 0.02537 0.03870 0.04333 0.02526 -0.00337 D2 D3 D4 D5 D6 1 -0.02319 0.00912 -0.01069 0.05270 -0.18228 D7 D8 D9 D10 D11 1 0.06430 -0.17068 -0.07198 0.19964 -0.09062 D12 D13 D14 D15 D16 1 0.18099 0.24581 0.00659 -0.01208 -0.25130 RFO step: Lambda0=1.808653248D-03 Lambda=-2.77444706D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.03884050 RMS(Int)= 0.00046576 Iteration 2 RMS(Cart)= 0.00058637 RMS(Int)= 0.00015611 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00015611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64785 -0.00135 0.00000 0.01039 0.01033 2.65818 R2 2.05449 0.00122 0.00000 0.00392 0.00392 2.05841 R3 2.61792 0.00424 0.00000 -0.00219 -0.00205 2.61587 R4 5.40391 -0.00246 0.00000 0.08017 0.07987 5.48379 R5 2.05437 0.00115 0.00000 0.00383 0.00383 2.05820 R6 2.61760 0.00623 0.00000 -0.00211 -0.00204 2.61556 R7 5.34926 0.00294 0.00000 0.13826 0.13813 5.48740 R8 4.17550 -0.00102 0.00000 0.05965 0.05985 4.23535 R9 2.05269 -0.00147 0.00000 0.00089 0.00090 2.05359 R10 4.69731 -0.00171 0.00000 0.04501 0.04516 4.74247 R11 4.71804 -0.00213 0.00000 0.03727 0.03727 4.75532 R12 2.04773 0.00023 0.00000 0.00051 0.00050 2.04823 R13 5.02823 0.00362 0.00000 0.11258 0.11257 5.14080 R14 2.04775 0.00257 0.00000 0.00521 0.00514 2.05289 R15 2.04429 0.00267 0.00000 0.00447 0.00447 2.04876 R16 2.63028 0.00516 0.00000 -0.00846 -0.00839 2.62189 R17 4.49778 0.00006 0.00000 0.01747 0.01748 4.51525 R18 4.15026 -0.00465 0.00000 0.08438 0.08439 4.23465 R19 2.05227 0.00341 0.00000 0.00386 0.00378 2.05604 R20 4.65919 0.00304 0.00000 0.10150 0.10171 4.76091 R21 4.66725 0.00190 0.00000 0.09382 0.09388 4.76114 R22 2.04860 -0.00040 0.00000 -0.00117 -0.00105 2.04755 R23 5.09243 -0.00380 0.00000 0.10113 0.10127 5.19370 R24 2.04861 -0.00135 0.00000 -0.00199 -0.00209 2.04653 R25 2.05212 -0.00046 0.00000 0.00024 0.00021 2.05233 R26 4.47301 0.00144 0.00000 0.03524 0.03489 4.50791 A1 2.05858 0.00150 0.00000 -0.00180 -0.00168 2.05690 A2 2.12330 -0.00237 0.00000 0.00228 0.00196 2.12526 A3 2.07739 0.00069 0.00000 -0.00327 -0.00319 2.07420 A4 2.06490 -0.00127 0.00000 -0.00830 -0.00823 2.05667 A5 2.11553 0.00303 0.00000 0.01455 0.01430 2.12984 A6 2.07676 -0.00162 0.00000 -0.00776 -0.00761 2.06915 A7 2.10085 0.00066 0.00000 -0.00244 -0.00265 2.09820 A8 2.10688 -0.00113 0.00000 -0.00725 -0.00744 2.09944 A9 1.99734 -0.00017 0.00000 -0.00406 -0.00427 1.99306 A10 2.00675 0.00135 0.00000 0.00014 -0.00010 2.00664 A11 2.09947 -0.00160 0.00000 -0.00510 -0.00522 2.09425 A12 2.10228 -0.00224 0.00000 -0.00838 -0.00861 2.09368 A13 2.08793 -0.00092 0.00000 -0.00277 -0.00283 2.08510 A14 2.10442 -0.00058 0.00000 -0.00534 -0.00564 2.09878 A15 1.99803 -0.00005 0.00000 -0.00509 -0.00528 1.99275 A16 2.08491 0.00104 0.00000 0.00795 0.00796 2.09287 A17 2.08221 0.00038 0.00000 0.00635 0.00625 2.08846 A18 2.00671 -0.00118 0.00000 -0.00280 -0.00296 2.00375 D1 -0.00508 0.00117 0.00000 0.00774 0.00764 0.00257 D2 -2.90121 0.00080 0.00000 0.01594 0.01589 -2.88532 D3 2.90091 0.00042 0.00000 -0.00624 -0.00649 2.89442 D4 0.00477 0.00005 0.00000 0.00196 0.00176 0.00653 D5 -2.99857 0.00086 0.00000 -0.01257 -0.01247 -3.01105 D6 0.58027 0.00260 0.00000 0.02491 0.02493 0.60520 D7 -0.09506 0.00020 0.00000 -0.02649 -0.02653 -0.12159 D8 -2.79939 0.00194 0.00000 0.01099 0.01087 -2.78852 D9 3.00639 0.00261 0.00000 0.02664 0.02649 3.03288 D10 -0.60934 -0.00110 0.00000 -0.00636 -0.00662 -0.61597 D11 0.11189 0.00219 0.00000 0.03495 0.03485 0.14674 D12 2.77933 -0.00152 0.00000 0.00195 0.00174 2.78107 D13 2.66832 -0.00281 0.00000 -0.00620 -0.00592 2.66240 D14 0.03616 -0.00299 0.00000 -0.03028 -0.03026 0.00590 D15 -0.04748 0.00362 0.00000 0.02992 0.03000 -0.01748 D16 -2.67965 0.00344 0.00000 0.00584 0.00566 -2.67399 Item Value Threshold Converged? Maximum Force 0.006231 0.000450 NO RMS Force 0.002281 0.000300 NO Maximum Displacement 0.136423 0.001800 NO RMS Displacement 0.039008 0.001200 NO Predicted change in Energy=-4.959322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334881 -0.703538 -0.280407 2 6 0 -1.335415 0.703110 -0.279503 3 1 0 -1.897311 -1.212142 -1.062387 4 1 0 -1.900250 1.212010 -1.059398 5 6 0 -0.432341 -1.432472 0.474741 6 6 0 1.566433 -0.696523 -0.222751 7 1 0 -0.372763 -2.511901 0.364155 8 1 0 2.068317 -1.243551 0.570352 9 1 0 1.470727 -1.233671 -1.159611 10 6 0 -0.431203 1.437062 0.468452 11 6 0 1.567684 0.690905 -0.216567 12 1 0 -0.401364 2.519325 0.360820 13 1 0 1.489350 1.235192 -1.149546 14 1 0 2.076770 1.224329 0.580791 15 1 0 -0.106497 1.078425 1.437963 16 1 0 -0.107364 -1.066405 1.441786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406648 0.000000 3 H 1.089266 2.144021 0.000000 4 H 2.143780 1.089152 2.424156 0.000000 5 C 1.384259 2.438265 2.134818 3.391404 0.000000 6 C 2.901895 3.222253 3.601163 4.044795 2.241252 7 H 2.147395 3.417205 2.459399 4.269336 1.086713 8 H 3.549248 4.012124 4.288710 4.943216 2.509606 9 H 2.987554 3.521384 3.369511 4.165920 2.516405 10 C 2.441227 1.384096 3.392819 2.131448 2.869541 11 C 3.220781 2.903807 4.042671 3.606726 2.997788 12 H 3.416061 2.140351 4.264648 2.443921 3.953560 13 H 3.534170 3.003229 4.179296 3.390877 3.667102 14 H 4.012194 3.557357 4.942646 4.301983 3.655882 15 H 2.763533 2.144946 3.834770 3.077695 2.708980 16 H 2.145791 2.757196 3.081564 3.829039 1.083878 6 7 8 9 10 6 C 0.000000 7 H 2.720392 0.000000 8 H 1.086342 2.758641 0.000000 9 H 1.084156 2.711862 1.830296 0.000000 10 C 3.003414 3.950772 3.666561 3.660702 0.000000 11 C 1.387443 3.789530 2.147556 2.145396 2.240881 12 H 3.815031 5.031309 4.505826 4.461100 1.088012 13 H 2.143925 4.449659 3.072039 2.468953 2.519363 14 H 2.143781 4.472870 2.467917 3.072141 2.519485 15 H 2.950780 3.756914 3.297595 3.818483 1.083516 16 H 2.389370 1.822412 2.350396 3.047231 2.705476 11 12 13 14 15 11 C 0.000000 12 H 2.748389 0.000000 13 H 1.082975 2.739526 0.000000 14 H 1.086044 2.804737 1.827361 0.000000 15 H 2.385481 1.823014 3.044094 2.350040 0.000000 16 H 2.940078 3.756646 3.815999 3.280124 2.144833 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 1.327608 0.716723 -0.272661 2 6 0 1.342103 -0.689850 -0.272393 3 1 0 1.889159 1.231282 -1.051371 4 1 0 1.916149 -1.192723 -1.049466 5 6 0 0.413826 1.436280 0.477948 6 6 0 -1.573761 0.680882 -0.230628 7 1 0 0.344130 2.515120 0.367532 8 1 0 -2.085310 1.222498 0.560010 9 1 0 -1.478356 1.219428 -1.166716 10 6 0 0.441212 -1.433120 0.470350 11 6 0 -1.561270 -0.706494 -0.225081 12 1 0 0.422700 -2.515572 0.362068 13 1 0 -1.472519 -1.249503 -1.157872 14 1 0 -2.069317 -1.245349 0.569283 15 1 0 0.107752 -1.078216 1.438262 16 1 0 0.087303 1.066515 1.443063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787436 3.4798568 2.2579943 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4029463037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543849608 A.U. after 13 cycles Convg = 0.6712D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244740 0.003531325 -0.002259752 2 6 -0.000518037 -0.003870373 -0.003110418 3 1 -0.000178189 -0.000115083 0.000367706 4 1 -0.000426841 -0.000070772 0.000226096 5 6 0.003614854 0.000144543 0.002081359 6 6 -0.003352351 -0.004415949 -0.000156127 7 1 -0.000307693 -0.000447955 -0.000247861 8 1 0.000374750 0.000244656 -0.000141948 9 1 0.000696477 0.000168374 -0.000343804 10 6 0.002148523 0.000652086 0.002959251 11 6 -0.001653436 0.004192295 0.000124601 12 1 0.001282658 -0.000330804 -0.000380955 13 1 0.000110502 0.000224918 -0.001064535 14 1 0.000140538 0.000158834 0.000220451 15 1 -0.000690828 0.000132999 0.000967287 16 1 -0.000996187 -0.000199096 0.000758651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415949 RMS 0.001662835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003541364 RMS 0.001003305 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.02947 0.00241 0.02036 0.02120 0.02147 Eigenvalues --- 0.02191 0.02269 0.02397 0.02411 0.02500 Eigenvalues --- 0.02521 0.02622 0.02669 0.02769 0.03166 Eigenvalues --- 0.08225 0.09908 0.14576 0.15005 0.15034 Eigenvalues --- 0.15735 0.15771 0.15782 0.15803 0.16000 Eigenvalues --- 0.16438 0.16579 0.21741 0.34027 0.35197 Eigenvalues --- 0.35342 0.35810 0.36520 0.36667 0.36672 Eigenvalues --- 0.36911 0.37079 0.38240 0.46119 0.47522 Eigenvalues --- 0.48086 0.493701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.04971 -0.00478 -0.06182 0.16624 -0.00383 R6 R7 R8 R9 R10 1 -0.06191 0.13473 0.35531 -0.00867 0.14615 R11 R12 R13 R14 R15 1 0.17917 -0.01424 0.19374 -0.01277 -0.01604 R16 R17 R18 R19 R20 1 -0.08797 0.18522 0.43945 -0.01722 0.15180 R21 R22 R23 R24 R25 1 0.14466 -0.01003 0.32003 -0.00177 -0.00234 R26 A1 A2 A3 A4 1 0.19504 -0.01856 0.03533 -0.01169 -0.01433 A5 A6 A7 A8 A9 1 0.02141 -0.00022 0.03158 0.03841 0.02152 A10 A11 A12 A13 A14 1 0.01147 0.04487 0.04603 0.05377 0.04394 A15 A16 A17 A18 D1 1 0.02791 0.03188 0.04080 0.02602 -0.00640 D2 D3 D4 D5 D6 1 -0.03719 0.01487 -0.01593 0.03500 -0.19134 D7 D8 D9 D10 D11 1 0.05561 -0.17073 -0.07193 0.21423 -0.10100 D12 D13 D14 D15 D16 1 0.18516 0.24235 0.00695 -0.01181 -0.24721 RFO step: Lambda0=1.649886229D-04 Lambda=-4.55195760D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02346349 RMS(Int)= 0.00028570 Iteration 2 RMS(Cart)= 0.00036848 RMS(Int)= 0.00013156 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65818 -0.00232 0.00000 0.00003 -0.00004 2.65814 R2 2.05841 -0.00012 0.00000 -0.00022 -0.00022 2.05820 R3 2.61587 0.00284 0.00000 0.00129 0.00137 2.61724 R4 5.48379 -0.00134 0.00000 -0.03530 -0.03545 5.44834 R5 2.05820 0.00003 0.00000 0.00033 0.00033 2.05852 R6 2.61556 0.00354 0.00000 0.00182 0.00195 2.61751 R7 5.48740 -0.00087 0.00000 -0.03177 -0.03207 5.45533 R8 4.23535 -0.00144 0.00000 0.00725 0.00741 4.24276 R9 2.05359 0.00078 0.00000 0.00167 0.00165 2.05524 R10 4.74247 -0.00001 0.00000 0.01146 0.01153 4.75399 R11 4.75532 0.00008 0.00000 0.02547 0.02555 4.78087 R12 2.04823 -0.00025 0.00000 -0.00052 -0.00046 2.04777 R13 5.14080 -0.00054 0.00000 0.00968 0.00973 5.15052 R14 2.05289 -0.00005 0.00000 -0.00043 -0.00046 2.05243 R15 2.04876 0.00011 0.00000 -0.00038 -0.00042 2.04834 R16 2.62189 0.00341 0.00000 0.00075 0.00082 2.62271 R17 4.51525 0.00156 0.00000 0.05046 0.05032 4.56557 R18 4.23465 -0.00111 0.00000 0.04108 0.04121 4.27586 R19 2.05604 0.00076 0.00000 0.00038 0.00034 2.05638 R20 4.76091 0.00031 0.00000 0.02782 0.02796 4.78887 R21 4.76114 -0.00025 0.00000 0.01501 0.01516 4.77629 R22 2.04755 -0.00001 0.00000 0.00067 0.00076 2.04831 R23 5.19370 -0.00163 0.00000 0.01896 0.01903 5.21273 R24 2.04653 0.00088 0.00000 0.00322 0.00316 2.04968 R25 2.05233 0.00042 0.00000 0.00163 0.00157 2.05390 R26 4.50791 0.00174 0.00000 0.06240 0.06217 4.57007 A1 2.05690 0.00038 0.00000 0.00218 0.00228 2.05918 A2 2.12526 -0.00024 0.00000 -0.00062 -0.00088 2.12438 A3 2.07420 -0.00003 0.00000 0.00020 0.00031 2.07451 A4 2.05667 0.00023 0.00000 0.00171 0.00179 2.05846 A5 2.12984 -0.00060 0.00000 -0.00374 -0.00409 2.12575 A6 2.06915 0.00050 0.00000 0.00564 0.00576 2.07491 A7 2.09820 -0.00083 0.00000 -0.00457 -0.00454 2.09366 A8 2.09944 0.00029 0.00000 0.00309 0.00303 2.10247 A9 1.99306 0.00036 0.00000 0.00214 0.00214 1.99520 A10 2.00664 0.00022 0.00000 -0.00017 -0.00019 2.00645 A11 2.09425 -0.00033 0.00000 -0.00141 -0.00139 2.09286 A12 2.09368 -0.00032 0.00000 -0.00037 -0.00034 2.09334 A13 2.08510 0.00011 0.00000 0.00866 0.00844 2.09354 A14 2.09878 0.00025 0.00000 0.00606 0.00571 2.10449 A15 1.99275 -0.00009 0.00000 0.00340 0.00311 1.99586 A16 2.09287 -0.00029 0.00000 0.00041 0.00043 2.09330 A17 2.08846 0.00000 0.00000 0.00374 0.00376 2.09222 A18 2.00375 0.00018 0.00000 0.00343 0.00334 2.00709 D1 0.00257 0.00002 0.00000 -0.00121 -0.00124 0.00132 D2 -2.88532 -0.00070 0.00000 -0.01835 -0.01826 -2.90358 D3 2.89442 0.00055 0.00000 0.00689 0.00676 2.90118 D4 0.00653 -0.00017 0.00000 -0.01025 -0.01025 -0.00372 D5 -3.01105 -0.00078 0.00000 -0.01392 -0.01384 -3.02489 D6 0.60520 -0.00044 0.00000 -0.01609 -0.01593 0.58928 D7 -0.12159 -0.00019 0.00000 -0.00547 -0.00549 -0.12708 D8 -2.78852 0.00016 0.00000 -0.00764 -0.00758 -2.79610 D9 3.03288 0.00029 0.00000 -0.00527 -0.00542 3.02747 D10 -0.61597 0.00087 0.00000 0.03584 0.03566 -0.58031 D11 0.14674 -0.00039 0.00000 -0.02197 -0.02202 0.12472 D12 2.78107 0.00019 0.00000 0.01914 0.01906 2.80013 D13 2.66240 -0.00050 0.00000 0.00897 0.00914 2.67154 D14 0.00590 -0.00029 0.00000 -0.00950 -0.00957 -0.00367 D15 -0.01748 0.00053 0.00000 0.01381 0.01387 -0.00361 D16 -2.67399 0.00073 0.00000 -0.00466 -0.00484 -2.67883 Item Value Threshold Converged? Maximum Force 0.003541 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.061227 0.001800 NO RMS Displacement 0.023581 0.001200 NO Predicted change in Energy=-1.456495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318484 -0.700882 -0.288285 2 6 0 -1.322672 0.705736 -0.289637 3 1 0 -1.864912 -1.214304 -1.078263 4 1 0 -1.873486 1.213753 -1.080302 5 6 0 -0.432861 -1.425634 0.491837 6 6 0 1.564171 -0.702208 -0.235709 7 1 0 -0.379574 -2.507198 0.390732 8 1 0 2.075826 -1.247705 0.551854 9 1 0 1.463401 -1.238309 -1.172381 10 6 0 -0.444955 1.438936 0.491775 11 6 0 1.563445 0.685652 -0.228397 12 1 0 -0.400623 2.521389 0.389344 13 1 0 1.465413 1.231809 -1.160361 14 1 0 2.072178 1.223122 0.567600 15 1 0 -0.126147 1.068061 1.459085 16 1 0 -0.120826 -1.052063 1.459998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406625 0.000000 3 H 1.089151 2.145346 0.000000 4 H 2.145028 1.089324 2.428072 0.000000 5 C 1.384985 2.438279 2.135566 3.393138 0.000000 6 C 2.883136 3.212333 3.568018 4.025138 2.245174 7 H 2.146018 3.416911 2.456776 4.270970 1.087585 8 H 3.539236 4.009219 4.264717 4.931509 2.515706 9 H 2.968053 3.510093 3.329730 4.141969 2.529926 10 C 2.439337 1.385126 3.394256 2.136079 2.864596 11 C 3.198684 2.886836 4.010702 3.580102 2.993577 12 H 3.418286 2.146575 4.272401 2.457458 3.948485 13 H 3.499413 2.967883 4.132949 3.339908 3.659946 14 H 3.991356 3.539428 4.914324 4.275972 3.646488 15 H 2.757558 2.149647 3.830225 3.085921 2.692240 16 H 2.148070 2.755996 3.083979 3.828690 1.083632 6 7 8 9 10 6 C 0.000000 7 H 2.725539 0.000000 8 H 1.086100 2.764285 0.000000 9 H 1.083935 2.729461 1.829793 0.000000 10 C 3.024950 3.947969 3.684561 3.684953 0.000000 11 C 1.387879 3.788526 2.146904 2.145400 2.262688 12 H 3.826576 5.028631 4.512791 4.477600 1.088192 13 H 2.145963 4.448599 3.074455 2.470148 2.534159 14 H 2.147155 4.467399 2.470881 3.075190 2.527505 15 H 2.977138 3.740064 3.321826 3.843257 1.083917 16 H 2.415996 1.824198 2.385013 3.077968 2.692135 11 12 13 14 15 11 C 0.000000 12 H 2.758459 0.000000 13 H 1.084645 2.747124 0.000000 14 H 1.086874 2.798573 1.831417 0.000000 15 H 2.418378 1.825334 3.069426 2.377272 0.000000 16 H 2.950780 3.740875 3.820799 3.283612 2.120131 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 1.288742 0.752921 -0.287821 2 6 0 1.348013 -0.652445 -0.293139 3 1 0 1.813348 1.289524 -1.077187 4 1 0 1.917003 -1.136319 -1.086072 5 6 0 0.376694 1.440280 0.495690 6 6 0 -1.591664 0.641195 -0.230833 7 1 0 0.280925 2.519200 0.397712 8 1 0 -2.122999 1.164063 0.559044 9 1 0 -1.513501 1.183407 -1.166146 10 6 0 0.500965 -1.421608 0.487548 11 6 0 -1.536573 -0.745587 -0.227429 12 1 0 0.498891 -2.504680 0.382139 13 1 0 -1.418754 -1.284918 -1.161074 14 1 0 -2.022561 -1.304760 0.567830 15 1 0 0.169462 -1.066168 1.456385 16 1 0 0.081116 1.052110 1.463273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3516124 3.4872442 2.2731260 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3779516933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543911827 A.U. after 12 cycles Convg = 0.5207D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000598518 0.002154791 -0.000522850 2 6 -0.000418158 -0.002062231 0.000023688 3 1 -0.000001943 -0.000118086 0.000249038 4 1 0.000040712 0.000171954 0.000379749 5 6 0.001669318 -0.000721473 -0.000706580 6 6 -0.002298561 -0.001572401 0.000976684 7 1 -0.000034034 0.000113822 -0.000062964 8 1 0.000227170 0.000058176 0.000195181 9 1 0.000097706 -0.000038630 -0.000347097 10 6 0.001486314 -0.000137852 -0.000798986 11 6 -0.000266423 0.003142331 0.000227446 12 1 0.000475145 -0.000598876 -0.000293447 13 1 0.000155795 -0.000182110 0.000225983 14 1 0.000076472 -0.000249805 -0.000355965 15 1 -0.000453395 0.000089077 0.000305987 16 1 -0.000157598 -0.000048687 0.000504132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003142331 RMS 0.000879620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001677437 RMS 0.000518902 Search for a saddle point. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.01564 0.00229 0.01911 0.02049 0.02146 Eigenvalues --- 0.02157 0.02251 0.02360 0.02403 0.02492 Eigenvalues --- 0.02566 0.02594 0.02622 0.02672 0.03034 Eigenvalues --- 0.08711 0.10141 0.14704 0.15022 0.15057 Eigenvalues --- 0.15761 0.15795 0.15814 0.15847 0.16001 Eigenvalues --- 0.16528 0.16574 0.21894 0.34062 0.35159 Eigenvalues --- 0.35329 0.35791 0.36499 0.36668 0.36672 Eigenvalues --- 0.36898 0.37074 0.38370 0.46156 0.47678 Eigenvalues --- 0.48244 0.493361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.03764 -0.00608 -0.05512 0.22834 -0.00663 R6 R7 R8 R9 R10 1 -0.05994 0.20676 0.41451 -0.00969 0.17404 R11 R12 R13 R14 R15 1 0.16013 -0.00690 0.27300 -0.00778 -0.00890 R16 R17 R18 R19 R20 1 -0.07298 0.16062 0.39651 -0.01914 0.14873 R21 R22 R23 R24 R25 1 0.12959 -0.00772 0.22932 -0.00661 -0.00728 R26 A1 A2 A3 A4 1 0.15668 -0.02246 0.04830 -0.02165 -0.01594 A5 A6 A7 A8 A9 1 0.03730 -0.01963 0.03527 0.04019 0.02513 A10 A11 A12 A13 A14 1 0.02164 0.04016 0.04096 0.04098 0.03432 A15 A16 A17 A18 D1 1 0.02749 0.03548 0.03857 0.02722 -0.00333 D2 D3 D4 D5 D6 1 -0.00874 0.01314 0.00773 0.07637 -0.17347 D7 D8 D9 D10 D11 1 0.09299 -0.15685 -0.09535 0.16445 -0.10139 D12 D13 D14 D15 D16 1 0.15842 0.26189 0.00953 0.00725 -0.24511 RFO step: Lambda0=1.484582133D-04 Lambda=-1.04005723D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01489708 RMS(Int)= 0.00009531 Iteration 2 RMS(Cart)= 0.00013254 RMS(Int)= 0.00002955 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65814 -0.00151 0.00000 0.00147 0.00147 2.65961 R2 2.05820 -0.00012 0.00000 -0.00060 -0.00060 2.05760 R3 2.61724 0.00080 0.00000 -0.00361 -0.00359 2.61365 R4 5.44834 -0.00046 0.00000 0.03365 0.03361 5.48194 R5 2.05852 -0.00022 0.00000 -0.00090 -0.00090 2.05763 R6 2.61751 0.00019 0.00000 -0.00424 -0.00423 2.61327 R7 5.45533 0.00053 0.00000 0.02357 0.02360 5.47893 R8 4.24276 -0.00027 0.00000 0.05606 0.05603 4.29880 R9 2.05524 -0.00042 0.00000 -0.00039 -0.00039 2.05485 R10 4.75399 -0.00040 0.00000 0.03628 0.03632 4.79032 R11 4.78087 -0.00062 0.00000 0.02296 0.02296 4.80383 R12 2.04777 0.00050 0.00000 0.00107 0.00105 2.04882 R13 5.15052 0.00052 0.00000 0.06029 0.06028 5.21081 R14 2.05243 0.00040 0.00000 0.00050 0.00048 2.05291 R15 2.04834 0.00060 0.00000 0.00076 0.00076 2.04910 R16 2.62271 0.00168 0.00000 -0.00316 -0.00317 2.61954 R17 4.56557 -0.00031 0.00000 0.02314 0.02317 4.58875 R18 4.27586 -0.00096 0.00000 0.02099 0.02099 4.29685 R19 2.05638 0.00017 0.00000 -0.00191 -0.00190 2.05448 R20 4.78887 0.00040 0.00000 0.01630 0.01634 4.80520 R21 4.77629 0.00028 0.00000 0.00495 0.00494 4.78123 R22 2.04831 0.00012 0.00000 0.00025 0.00027 2.04857 R23 5.21273 -0.00117 0.00000 -0.00798 -0.00798 5.20475 R24 2.04968 -0.00048 0.00000 -0.00062 -0.00064 2.04904 R25 2.05390 -0.00047 0.00000 -0.00096 -0.00095 2.05294 R26 4.57007 -0.00003 0.00000 0.01777 0.01771 4.58779 A1 2.05918 0.00004 0.00000 -0.00281 -0.00280 2.05639 A2 2.12438 0.00010 0.00000 0.00803 0.00802 2.13239 A3 2.07451 -0.00017 0.00000 -0.00440 -0.00441 2.07010 A4 2.05846 -0.00012 0.00000 -0.00165 -0.00167 2.05679 A5 2.12575 0.00082 0.00000 0.00622 0.00624 2.13200 A6 2.07491 -0.00070 0.00000 -0.00509 -0.00509 2.06981 A7 2.09366 0.00014 0.00000 0.00160 0.00154 2.09520 A8 2.10247 -0.00014 0.00000 0.00345 0.00342 2.10589 A9 1.99520 -0.00006 0.00000 0.00207 0.00202 1.99722 A10 2.00645 0.00033 0.00000 0.00291 0.00287 2.00932 A11 2.09286 -0.00038 0.00000 0.00134 0.00133 2.09419 A12 2.09334 -0.00042 0.00000 0.00172 0.00168 2.09502 A13 2.09354 -0.00039 0.00000 0.00191 0.00187 2.09541 A14 2.10449 -0.00014 0.00000 0.00161 0.00156 2.10605 A15 1.99586 0.00019 0.00000 0.00217 0.00214 1.99800 A16 2.09330 0.00018 0.00000 0.00261 0.00259 2.09588 A17 2.09222 -0.00003 0.00000 0.00228 0.00222 2.09444 A18 2.00709 -0.00006 0.00000 0.00249 0.00243 2.00952 D1 0.00132 0.00020 0.00000 -0.00109 -0.00111 0.00021 D2 -2.90358 0.00028 0.00000 0.00219 0.00215 -2.90143 D3 2.90118 0.00003 0.00000 0.00213 0.00210 2.90328 D4 -0.00372 0.00011 0.00000 0.00541 0.00536 0.00164 D5 -3.02489 0.00046 0.00000 0.00872 0.00873 -3.01616 D6 0.58928 0.00063 0.00000 -0.00902 -0.00905 0.58023 D7 -0.12708 0.00031 0.00000 0.01221 0.01220 -0.11489 D8 -2.79610 0.00048 0.00000 -0.00554 -0.00558 -2.80169 D9 3.02747 0.00026 0.00000 -0.01418 -0.01418 3.01329 D10 -0.58031 -0.00053 0.00000 0.00037 0.00034 -0.57997 D11 0.12472 0.00026 0.00000 -0.01134 -0.01136 0.11337 D12 2.80013 -0.00052 0.00000 0.00320 0.00316 2.80329 D13 2.67154 -0.00034 0.00000 0.02244 0.02250 2.69404 D14 -0.00367 -0.00052 0.00000 0.00392 0.00394 0.00026 D15 -0.00361 0.00072 0.00000 0.00722 0.00723 0.00362 D16 -2.67883 0.00054 0.00000 -0.01131 -0.01133 -2.69016 Item Value Threshold Converged? Maximum Force 0.001677 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.045328 0.001800 NO RMS Displacement 0.014976 0.001200 NO Predicted change in Energy= 2.263787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324246 -0.702818 -0.284592 2 6 0 -1.323952 0.704585 -0.282802 3 1 0 -1.874385 -1.209890 -1.075660 4 1 0 -1.873938 1.214288 -1.072303 5 6 0 -0.447641 -1.440534 0.490174 6 6 0 1.576166 -0.693161 -0.231261 7 1 0 -0.397166 -2.520769 0.376424 8 1 0 2.077629 -1.233213 0.566889 9 1 0 1.473283 -1.238931 -1.162571 10 6 0 -0.445675 1.439390 0.492480 11 6 0 1.574967 0.693035 -0.235610 12 1 0 -0.392552 2.519432 0.379974 13 1 0 1.467822 1.233567 -1.169454 14 1 0 2.075637 1.239191 0.558899 15 1 0 -0.121262 1.072033 1.459426 16 1 0 -0.124795 -1.076049 1.458878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407405 0.000000 3 H 1.088835 2.144018 0.000000 4 H 2.144282 1.088849 2.424180 0.000000 5 C 1.383085 2.442734 2.130876 3.394663 0.000000 6 C 2.900919 3.219788 3.589752 4.030996 2.274825 7 H 2.145079 3.420003 2.451352 4.269698 1.087380 8 H 3.546702 4.005970 4.279828 4.928701 2.534927 9 H 2.980676 3.517921 3.348921 4.150942 2.542077 10 C 2.442291 1.382885 3.393959 2.130528 2.879926 11 C 3.218112 2.899326 4.028006 3.587019 3.028171 12 H 3.419444 2.144865 4.268786 2.450921 3.961882 13 H 3.511156 2.976571 4.141211 3.343227 3.684315 14 H 4.005257 3.542805 4.926708 4.273240 3.681383 15 H 2.763850 2.148684 3.835006 3.082493 2.712741 16 H 2.148878 2.764433 3.082672 3.835626 1.084190 6 7 8 9 10 6 C 0.000000 7 H 2.757440 0.000000 8 H 1.086354 2.796192 0.000000 9 H 1.084337 2.740473 1.832020 0.000000 10 C 3.026453 3.962156 3.676331 3.687139 0.000000 11 C 1.386203 3.820004 2.146417 2.145248 2.273798 12 H 3.817095 5.040205 4.496563 4.470579 1.087185 13 H 2.145745 4.467993 3.077622 2.472514 2.542805 14 H 2.146581 4.503926 2.472418 3.076911 2.530119 15 H 2.975835 3.762611 3.308459 3.841613 1.084058 16 H 2.428260 1.825681 2.381390 3.074472 2.713729 11 12 13 14 15 11 C 0.000000 12 H 2.754233 0.000000 13 H 1.084306 2.741380 0.000000 14 H 1.086371 2.786214 1.832123 0.000000 15 H 2.427751 1.825864 3.076083 2.380179 0.000000 16 H 2.981634 3.763405 3.844332 3.318463 2.148085 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 1.322545 0.702329 -0.290784 2 6 0 1.321697 -0.705074 -0.288900 3 1 0 1.869346 1.209129 -1.084336 4 1 0 1.867947 -1.215048 -1.080816 5 6 0 0.449704 1.440444 0.487841 6 6 0 -1.577604 0.693833 -0.224496 7 1 0 0.399153 2.520692 0.374246 8 1 0 -2.075280 1.234137 0.575851 9 1 0 -1.478664 1.239502 -1.156292 10 6 0 0.446600 -1.439479 0.490347 11 6 0 -1.576977 -0.692363 -0.228758 12 1 0 0.392543 -2.519507 0.378151 13 1 0 -1.474221 -1.232998 -1.163035 14 1 0 -2.074310 -1.238269 0.568016 15 1 0 0.126656 -1.071929 1.458708 16 1 0 0.131043 1.076151 1.458003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3316957 3.4575184 2.2526284 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8931674232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543891746 A.U. after 12 cycles Convg = 0.7630D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039222 -0.000086852 0.000142781 2 6 0.000072989 -0.000020514 -0.000034545 3 1 -0.000117786 -0.000092323 -0.000139414 4 1 -0.000119869 0.000044972 -0.000154465 5 6 -0.000192356 0.000398281 0.000208640 6 6 0.000282261 0.000356253 -0.000173116 7 1 0.000027086 0.000066405 -0.000119583 8 1 -0.000077247 0.000057943 0.000026393 9 1 -0.000132827 0.000042071 0.000085546 10 6 -0.000034875 -0.000380150 0.000151025 11 6 0.000161866 -0.000333697 0.000188345 12 1 -0.000062065 0.000074527 -0.000030344 13 1 -0.000078901 -0.000081308 0.000043774 14 1 -0.000005400 -0.000076913 -0.000036299 15 1 0.000116654 -0.000091762 -0.000035095 16 1 0.000121248 0.000123067 -0.000123643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398281 RMS 0.000150880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000615927 RMS 0.000169496 Search for a saddle point. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 Eigenvalues --- -0.01984 0.00278 0.02007 0.02054 0.02144 Eigenvalues --- 0.02202 0.02251 0.02358 0.02402 0.02484 Eigenvalues --- 0.02547 0.02586 0.02605 0.02717 0.03049 Eigenvalues --- 0.08842 0.10114 0.14725 0.15036 0.15072 Eigenvalues --- 0.15766 0.15803 0.15816 0.15853 0.16001 Eigenvalues --- 0.16550 0.16566 0.21906 0.34122 0.35242 Eigenvalues --- 0.35374 0.35844 0.36516 0.36663 0.36672 Eigenvalues --- 0.36915 0.37129 0.38383 0.46117 0.47716 Eigenvalues --- 0.48278 0.494321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.03286 -0.00147 -0.05896 0.25489 -0.00202 R6 R7 R8 R9 R10 1 -0.06029 0.25068 0.39154 -0.00920 0.15623 R11 R12 R13 R14 R15 1 0.15270 -0.00848 0.22070 -0.00927 -0.01140 R16 R17 R18 R19 R20 1 -0.08140 0.13532 0.40710 -0.01616 0.13931 R21 R22 R23 R24 R25 1 0.17133 -0.00742 0.25637 -0.00720 -0.00912 R26 A1 A2 A3 A4 1 0.14108 -0.01100 0.02411 -0.00974 -0.00792 A5 A6 A7 A8 A9 1 0.01782 -0.00596 0.02990 0.03713 0.02820 A10 A11 A12 A13 A14 1 0.02236 0.03895 0.04298 0.03385 0.03229 A15 A16 A17 A18 D1 1 0.02696 0.02897 0.03868 0.02781 -0.00155 D2 D3 D4 D5 D6 1 -0.01945 0.01318 -0.00471 0.06817 -0.17995 D7 D8 D9 D10 D11 1 0.08290 -0.16522 -0.06748 0.17669 -0.08528 D12 D13 D14 D15 D16 1 0.15890 0.25742 0.00800 -0.01075 -0.26017 RFO step: Lambda0=1.708324041D-06 Lambda=-1.30083175D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00503780 RMS(Int)= 0.00001227 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65961 -0.00025 0.00000 -0.00122 -0.00122 2.65839 R2 2.05760 0.00020 0.00000 0.00053 0.00053 2.05813 R3 2.61365 -0.00034 0.00000 0.00013 0.00013 2.61378 R4 5.48194 0.00017 0.00000 0.00026 0.00025 5.48219 R5 2.05763 0.00019 0.00000 0.00052 0.00052 2.05815 R6 2.61327 -0.00009 0.00000 0.00049 0.00049 2.61376 R7 5.47893 0.00021 0.00000 0.00352 0.00352 5.48245 R8 4.29880 0.00001 0.00000 -0.00687 -0.00687 4.29193 R9 2.05485 0.00010 0.00000 -0.00001 -0.00001 2.05484 R10 4.79032 0.00002 0.00000 -0.00537 -0.00537 4.78495 R11 4.80383 0.00002 0.00000 -0.00346 -0.00346 4.80037 R12 2.04882 -0.00004 0.00000 -0.00010 -0.00010 2.04872 R13 5.21081 -0.00025 0.00000 -0.01200 -0.01200 5.19880 R14 2.05291 -0.00005 0.00000 -0.00010 -0.00010 2.05281 R15 2.04910 -0.00009 0.00000 -0.00019 -0.00020 2.04891 R16 2.61954 -0.00062 0.00000 -0.00010 -0.00010 2.61945 R17 4.58875 0.00001 0.00000 -0.00539 -0.00539 4.58335 R18 4.29685 -0.00006 0.00000 -0.00269 -0.00269 4.29416 R19 2.05448 0.00017 0.00000 0.00040 0.00040 2.05489 R20 4.80520 -0.00007 0.00000 -0.00447 -0.00446 4.80074 R21 4.78123 0.00012 0.00000 0.00524 0.00524 4.78647 R22 2.04857 0.00003 0.00000 0.00003 0.00003 2.04860 R23 5.20475 -0.00016 0.00000 -0.00037 -0.00038 5.20437 R24 2.04904 -0.00004 0.00000 -0.00013 -0.00013 2.04891 R25 2.05294 -0.00012 0.00000 -0.00027 -0.00026 2.05268 R26 4.58779 0.00001 0.00000 -0.00400 -0.00401 4.58378 A1 2.05639 0.00023 0.00000 0.00174 0.00174 2.05813 A2 2.13239 -0.00042 0.00000 -0.00373 -0.00373 2.12867 A3 2.07010 0.00020 0.00000 0.00181 0.00181 2.07192 A4 2.05679 0.00014 0.00000 0.00137 0.00137 2.05815 A5 2.13200 -0.00033 0.00000 -0.00293 -0.00293 2.12907 A6 2.06981 0.00022 0.00000 0.00188 0.00188 2.07169 A7 2.09520 -0.00018 0.00000 -0.00028 -0.00028 2.09492 A8 2.10589 0.00004 0.00000 -0.00041 -0.00041 2.10548 A9 1.99722 0.00015 0.00000 0.00060 0.00060 1.99782 A10 2.00932 0.00005 0.00000 0.00035 0.00035 2.00967 A11 2.09419 -0.00003 0.00000 -0.00026 -0.00026 2.09393 A12 2.09502 0.00006 0.00000 0.00012 0.00012 2.09514 A13 2.09541 -0.00016 0.00000 -0.00102 -0.00102 2.09439 A14 2.10605 0.00005 0.00000 -0.00040 -0.00040 2.10565 A15 1.99800 0.00009 0.00000 0.00003 0.00002 1.99802 A16 2.09588 -0.00010 0.00000 -0.00089 -0.00089 2.09499 A17 2.09444 0.00005 0.00000 -0.00017 -0.00017 2.09427 A18 2.00952 0.00007 0.00000 0.00011 0.00011 2.00962 D1 0.00021 0.00000 0.00000 0.00033 0.00032 0.00054 D2 -2.90143 -0.00015 0.00000 -0.00149 -0.00149 -2.90292 D3 2.90328 0.00009 0.00000 -0.00022 -0.00023 2.90305 D4 0.00164 -0.00006 0.00000 -0.00204 -0.00204 -0.00040 D5 -3.01616 -0.00014 0.00000 0.00003 0.00003 -3.01613 D6 0.58023 -0.00020 0.00000 0.00011 0.00011 0.58034 D7 -0.11489 -0.00005 0.00000 -0.00054 -0.00055 -0.11543 D8 -2.80169 -0.00011 0.00000 -0.00046 -0.00046 -2.80215 D9 3.01329 0.00022 0.00000 0.00409 0.00409 3.01738 D10 -0.57997 0.00020 0.00000 0.00053 0.00053 -0.57944 D11 0.11337 0.00008 0.00000 0.00233 0.00233 0.11570 D12 2.80329 0.00005 0.00000 -0.00122 -0.00122 2.80207 D13 2.69404 0.00011 0.00000 -0.00268 -0.00268 2.69137 D14 0.00026 0.00004 0.00000 -0.00027 -0.00027 -0.00001 D15 0.00362 -0.00010 0.00000 -0.00328 -0.00328 0.00034 D16 -2.69016 -0.00017 0.00000 -0.00088 -0.00088 -2.69104 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.019125 0.001800 NO RMS Displacement 0.005042 0.001200 NO Predicted change in Energy=-5.652197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325390 -0.702911 -0.285453 2 6 0 -1.325099 0.703849 -0.285511 3 1 0 -1.875609 -1.212828 -1.075021 4 1 0 -1.875528 1.213957 -1.074820 5 6 0 -0.445823 -1.435276 0.491154 6 6 0 1.575172 -0.693968 -0.232961 7 1 0 -0.392652 -2.515768 0.381198 8 1 0 2.077477 -1.236993 0.562566 9 1 0 1.469443 -1.236564 -1.165686 10 6 0 -0.445767 1.436381 0.491186 11 6 0 1.575585 0.692183 -0.232680 12 1 0 -0.393668 2.516956 0.381284 13 1 0 1.469857 1.235081 -1.165230 14 1 0 2.078078 1.234866 0.562866 15 1 0 -0.122913 1.067119 1.457945 16 1 0 -0.123273 -1.065929 1.458052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406760 0.000000 3 H 1.089116 2.144769 0.000000 4 H 2.144792 1.089124 2.426785 0.000000 5 C 1.383153 2.439711 2.132293 3.393341 0.000000 6 C 2.901051 3.219973 3.589731 4.031902 2.271190 7 H 2.144965 3.417586 2.453037 4.269632 1.087373 8 H 3.547377 4.007945 4.278921 4.930967 2.532086 9 H 2.978369 3.514167 3.346364 4.147546 2.540246 10 C 2.439974 1.383143 3.393488 2.132150 2.871657 11 C 3.219430 2.901189 4.031048 3.590492 3.022600 12 H 3.417629 2.144654 4.269457 2.452337 3.954103 13 H 3.513292 2.977900 4.146388 3.346672 3.680251 14 H 4.007270 3.547300 4.930063 4.279422 3.674898 15 H 2.760144 2.148687 3.832234 3.083524 2.702025 16 H 2.148645 2.759802 3.083621 3.831934 1.084135 6 7 8 9 10 6 C 0.000000 7 H 2.751087 0.000000 8 H 1.086302 2.787418 0.000000 9 H 1.084234 2.737994 1.832092 0.000000 10 C 3.024396 3.954036 3.676791 3.682104 0.000000 11 C 1.386151 3.813365 2.146167 2.145188 2.272373 12 H 3.816237 5.032725 4.497950 4.466902 1.087399 13 H 2.145098 4.464219 3.076627 2.471645 2.540443 14 H 2.146312 4.494971 2.471859 3.076734 2.532892 15 H 2.973901 3.750897 3.309434 3.837446 1.084073 16 H 2.425407 1.825983 2.382113 3.074063 2.701923 11 12 13 14 15 11 C 0.000000 12 H 2.754035 0.000000 13 H 1.084236 2.740006 0.000000 14 H 1.086230 2.790386 1.832007 0.000000 15 H 2.425631 1.826071 3.073463 2.381946 0.000000 16 H 2.972482 3.750948 3.835925 3.307712 2.133048 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 1.321775 0.706420 -0.289837 2 6 0 1.325128 -0.700336 -0.290141 3 1 0 1.867948 1.217892 -1.081206 4 1 0 1.874155 -1.208885 -1.081430 5 6 0 0.442995 1.436374 0.489923 6 6 0 -1.578556 0.689952 -0.227357 7 1 0 0.386646 2.516743 0.380341 8 1 0 -2.079523 1.231542 0.569991 9 1 0 -1.477446 1.232975 -1.160345 10 6 0 0.450378 -1.435274 0.489451 11 6 0 -1.575377 -0.696195 -0.227317 12 1 0 0.400700 -2.515962 0.379541 13 1 0 -1.471455 -1.238663 -1.160322 14 1 0 -2.073719 -1.240311 0.569859 15 1 0 0.129900 -1.067010 1.457382 16 1 0 0.124735 1.066031 1.457861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3446058 3.4560038 2.2558297 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9930735844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.543895508 A.U. after 9 cycles Convg = 0.8123D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081999 -0.000127466 -0.000089536 2 6 0.000013949 0.000144886 -0.000036225 3 1 0.000010685 -0.000038374 0.000050416 4 1 0.000012609 0.000027095 0.000043758 5 6 0.000148353 -0.000271799 0.000029990 6 6 -0.000171853 -0.000043547 0.000068012 7 1 -0.000037129 0.000033171 0.000011283 8 1 -0.000028879 -0.000003206 0.000017761 9 1 -0.000031325 0.000011829 0.000015310 10 6 0.000077082 0.000227407 -0.000013009 11 6 -0.000128821 0.000102927 -0.000073726 12 1 0.000049196 -0.000053478 0.000001664 13 1 -0.000014803 -0.000004973 0.000021159 14 1 -0.000011250 0.000005985 0.000058307 15 1 0.000019146 0.000021830 -0.000035391 16 1 0.000011042 -0.000032288 -0.000069776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271799 RMS 0.000079908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000349570 RMS 0.000084356 Search for a saddle point. Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 8 Eigenvalues --- -0.02471 0.00000 0.01942 0.02070 0.02123 Eigenvalues --- 0.02194 0.02294 0.02355 0.02413 0.02472 Eigenvalues --- 0.02542 0.02573 0.02605 0.02732 0.03190 Eigenvalues --- 0.09119 0.10966 0.14729 0.15031 0.15064 Eigenvalues --- 0.15758 0.15801 0.15847 0.15875 0.16004 Eigenvalues --- 0.16562 0.17028 0.21926 0.34190 0.35251 Eigenvalues --- 0.35375 0.35839 0.36521 0.36672 0.36684 Eigenvalues --- 0.36928 0.37138 0.38423 0.46164 0.47887 Eigenvalues --- 0.48260 0.497401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.02181 -0.00116 -0.06498 0.27721 -0.00167 R6 R7 R8 R9 R10 1 -0.06248 0.20988 0.42134 -0.00459 0.21315 R11 R12 R13 R14 R15 1 0.18904 -0.00637 0.27026 -0.01033 -0.01184 R16 R17 R18 R19 R20 1 -0.08271 0.18436 0.36977 -0.01357 0.15346 R21 R22 R23 R24 R25 1 0.09855 -0.00622 0.20376 -0.00556 -0.01091 R26 A1 A2 A3 A4 1 0.16395 -0.01238 0.01953 -0.00292 -0.00861 A5 A6 A7 A8 A9 1 0.01019 -0.00039 0.02494 0.03569 0.02490 A10 A11 A12 A13 A14 1 0.01676 0.03943 0.04476 0.02977 0.03165 A15 A16 A17 A18 D1 1 0.02735 0.02680 0.04118 0.02347 -0.00265 D2 D3 D4 D5 D6 1 -0.00824 0.01704 0.01146 0.04756 -0.17494 D7 D8 D9 D10 D11 1 0.06620 -0.15631 -0.07241 0.15867 -0.07698 D12 D13 D14 D15 D16 1 0.15411 0.26373 0.02713 0.00511 -0.23150 RFO step: Lambda0=4.638032409D-07 Lambda=-2.23683476D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.03308098 RMS(Int)= 0.00054386 Iteration 2 RMS(Cart)= 0.00051069 RMS(Int)= 0.00017619 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65839 0.00035 0.00000 0.00741 0.00744 2.66583 R2 2.05813 -0.00002 0.00000 -0.00111 -0.00111 2.05702 R3 2.61378 0.00015 0.00000 0.00230 0.00235 2.61613 R4 5.48219 -0.00015 0.00000 -0.05231 -0.05229 5.42990 R5 2.05815 -0.00003 0.00000 -0.00068 -0.00068 2.05746 R6 2.61376 0.00014 0.00000 -0.00678 -0.00666 2.60710 R7 5.48245 -0.00009 0.00000 0.06487 0.06462 5.54707 R8 4.29193 0.00002 0.00000 -0.08355 -0.08370 4.20822 R9 2.05484 -0.00013 0.00000 -0.00119 -0.00121 2.05363 R10 4.78495 -0.00008 0.00000 -0.09599 -0.09589 4.68906 R11 4.80037 -0.00008 0.00000 -0.06512 -0.06491 4.73546 R12 2.04872 -0.00004 0.00000 -0.00149 -0.00143 2.04729 R13 5.19880 0.00016 0.00000 -0.10526 -0.10522 5.09358 R14 2.05281 0.00004 0.00000 -0.00026 -0.00030 2.05251 R15 2.04891 0.00002 0.00000 -0.00025 -0.00035 2.04856 R16 2.61945 0.00012 0.00000 -0.00481 -0.00484 2.61460 R17 4.58335 -0.00009 0.00000 -0.05403 -0.05421 4.52915 R18 4.29416 0.00000 0.00000 0.11475 0.11459 4.40875 R19 2.05489 -0.00008 0.00000 -0.00167 -0.00166 2.05322 R20 4.80074 -0.00002 0.00000 0.04366 0.04381 4.84455 R21 4.78647 -0.00005 0.00000 0.09233 0.09258 4.87905 R22 2.04860 -0.00001 0.00000 -0.00191 -0.00190 2.04670 R23 5.20437 0.00005 0.00000 0.12847 0.12845 5.33283 R24 2.04891 -0.00001 0.00000 -0.00129 -0.00135 2.04756 R25 2.05268 0.00006 0.00000 0.00027 0.00017 2.05285 R26 4.58378 -0.00007 0.00000 0.01677 0.01676 4.60054 A1 2.05813 -0.00003 0.00000 -0.00203 -0.00207 2.05606 A2 2.12867 0.00015 0.00000 0.00448 0.00449 2.13316 A3 2.07192 -0.00012 0.00000 -0.00416 -0.00415 2.06776 A4 2.05815 -0.00004 0.00000 -0.00274 -0.00271 2.05544 A5 2.12907 0.00014 0.00000 0.00889 0.00880 2.13786 A6 2.07169 -0.00011 0.00000 -0.00401 -0.00401 2.06768 A7 2.09492 0.00005 0.00000 -0.00029 -0.00027 2.09465 A8 2.10548 0.00000 0.00000 -0.00047 -0.00054 2.10494 A9 1.99782 -0.00002 0.00000 -0.00126 -0.00126 1.99656 A10 2.00967 0.00003 0.00000 -0.00082 -0.00091 2.00876 A11 2.09393 -0.00002 0.00000 -0.00191 -0.00192 2.09201 A12 2.09514 -0.00004 0.00000 -0.00382 -0.00375 2.09139 A13 2.09439 0.00007 0.00000 0.00868 0.00829 2.10268 A14 2.10565 -0.00001 0.00000 0.00654 0.00616 2.11181 A15 1.99802 -0.00004 0.00000 0.00434 0.00394 2.00196 A16 2.09499 0.00002 0.00000 0.00913 0.00869 2.10368 A17 2.09427 -0.00005 0.00000 0.00679 0.00642 2.10069 A18 2.00962 0.00002 0.00000 0.00618 0.00560 2.01523 D1 0.00054 0.00000 0.00000 0.00289 0.00293 0.00347 D2 -2.90292 0.00005 0.00000 -0.00684 -0.00673 -2.90964 D3 2.90305 -0.00003 0.00000 -0.00588 -0.00584 2.89721 D4 -0.00040 0.00002 0.00000 -0.01562 -0.01550 -0.01590 D5 -3.01613 0.00009 0.00000 0.00330 0.00332 -3.01281 D6 0.58034 0.00005 0.00000 0.00872 0.00885 0.58919 D7 -0.11543 0.00007 0.00000 -0.00525 -0.00523 -0.12066 D8 -2.80215 0.00004 0.00000 0.00017 0.00031 -2.80184 D9 3.01738 -0.00009 0.00000 -0.01297 -0.01307 3.00431 D10 -0.57944 -0.00005 0.00000 0.03753 0.03755 -0.54189 D11 0.11570 -0.00006 0.00000 -0.02297 -0.02298 0.09272 D12 2.80207 -0.00001 0.00000 0.02754 0.02764 2.82971 D13 2.69137 -0.00004 0.00000 0.00660 0.00692 2.69829 D14 -0.00001 -0.00003 0.00000 -0.05071 -0.05085 -0.05086 D15 0.00034 0.00003 0.00000 0.02332 0.02339 0.02372 D16 -2.69104 0.00004 0.00000 -0.03399 -0.03439 -2.72542 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.074117 0.001800 NO RMS Displacement 0.033186 0.001200 NO Predicted change in Energy=-7.035973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315440 -0.702582 -0.279962 2 6 0 -1.334273 0.707977 -0.285474 3 1 0 -1.859259 -1.220705 -1.067810 4 1 0 -1.894679 1.204704 -1.075796 5 6 0 -0.420643 -1.425838 0.489966 6 6 0 1.557650 -0.709542 -0.239651 7 1 0 -0.355561 -2.504847 0.378181 8 1 0 2.055643 -1.276214 0.541752 9 1 0 1.436657 -1.233015 -1.181192 10 6 0 -0.477131 1.463592 0.487639 11 6 0 1.600212 0.673273 -0.221576 12 1 0 -0.431019 2.542249 0.365596 13 1 0 1.491572 1.239365 -1.139047 14 1 0 2.088688 1.196940 0.595280 15 1 0 -0.122592 1.100762 1.444554 16 1 0 -0.099934 -1.055964 1.456429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410695 0.000000 3 H 1.088529 2.146502 0.000000 4 H 2.146302 1.088762 2.425680 0.000000 5 C 1.384395 2.447282 2.130343 3.397667 0.000000 6 C 2.873382 3.220974 3.552803 4.035103 2.226896 7 H 2.145385 3.423529 2.449698 4.271265 1.086735 8 H 3.516883 4.014080 4.233229 4.937252 2.481342 9 H 2.944081 3.499687 3.297889 4.129332 2.505896 10 C 2.446280 1.379620 3.396344 2.126216 2.889983 11 C 3.224502 2.935385 4.033758 3.636808 2.999402 12 H 3.424599 2.145767 4.272510 2.451314 3.970049 13 H 3.519731 2.999393 4.157534 3.387019 3.662452 14 H 3.995288 3.568119 4.919061 4.319696 3.631363 15 H 2.765663 2.148359 3.836299 3.082736 2.717311 16 H 2.148811 2.769352 3.081258 3.839778 1.083380 6 7 8 9 10 6 C 0.000000 7 H 2.695406 0.000000 8 H 1.086142 2.711124 0.000000 9 H 1.084049 2.694670 1.831269 0.000000 10 C 3.064604 3.971810 3.731543 3.703954 0.000000 11 C 1.383588 3.779577 2.142566 2.140455 2.333012 12 H 3.859440 5.047676 4.560173 4.487024 1.086518 13 H 2.147445 4.442185 3.077564 2.473349 2.563626 14 H 2.147972 4.441251 2.473954 3.079883 2.581883 15 H 2.989475 3.767206 3.348100 3.843477 1.083065 16 H 2.396723 1.824069 2.351947 3.057696 2.725619 11 12 13 14 15 11 C 0.000000 12 H 2.822010 0.000000 13 H 1.083520 2.767276 0.000000 14 H 1.086320 2.865578 1.834731 0.000000 15 H 2.434500 1.826790 3.049546 2.370713 0.000000 16 H 2.948976 3.774476 3.812863 3.256873 2.156878 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 1.244805 0.821447 -0.278923 2 6 0 1.391558 -0.581521 -0.293261 3 1 0 1.737219 1.391515 -1.064700 4 1 0 1.992586 -1.020574 -1.087868 5 6 0 0.290154 1.455860 0.497421 6 6 0 -1.616941 0.567349 -0.232375 7 1 0 0.127113 2.525159 0.392499 8 1 0 -2.162185 1.081776 0.553613 9 1 0 -1.546509 1.105289 -1.170897 10 6 0 0.608629 -1.416449 0.476978 11 6 0 -1.533782 -0.813705 -0.222821 12 1 0 0.660268 -2.494086 0.348320 13 1 0 -1.376704 -1.362078 -1.144032 14 1 0 -1.970501 -1.384445 0.591809 15 1 0 0.225222 -1.093051 1.436896 16 1 0 0.006958 1.052605 1.462251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3284996 3.4507880 2.2453551 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8164074215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543738308 A.U. after 13 cycles Convg = 0.4180D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613768 0.000193821 0.000733453 2 6 0.000263759 -0.001054196 0.000179067 3 1 -0.000188089 0.000024502 -0.000355844 4 1 -0.000259102 -0.000063567 -0.000273517 5 6 -0.002589800 0.001395770 -0.000093431 6 6 0.001951896 0.000831597 -0.000927085 7 1 -0.000425096 -0.000463324 0.000050776 8 1 0.000368936 -0.000026388 -0.000019397 9 1 0.000455403 -0.000113337 -0.000256112 10 6 0.000008103 -0.001104631 0.000572595 11 6 0.000247707 0.000121073 0.000032593 12 1 -0.000156297 0.000323493 -0.000251673 13 1 0.000122340 -0.000017378 -0.000200769 14 1 0.000041385 -0.000093621 -0.000231647 15 1 -0.000180438 -0.000170848 0.000447879 16 1 -0.000274474 0.000217033 0.000593112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589800 RMS 0.000645394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001813981 RMS 0.000492713 Search for a saddle point. Step number 9 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 4 5 6 7 8 9 Eigenvalues --- -0.02531 0.00295 0.01971 0.02041 0.02129 Eigenvalues --- 0.02187 0.02286 0.02348 0.02411 0.02469 Eigenvalues --- 0.02486 0.02553 0.02614 0.02727 0.03207 Eigenvalues --- 0.09132 0.10989 0.14748 0.14993 0.15141 Eigenvalues --- 0.15750 0.15797 0.15870 0.15904 0.16005 Eigenvalues --- 0.16548 0.17029 0.21911 0.34228 0.35246 Eigenvalues --- 0.35458 0.35900 0.36550 0.36672 0.36706 Eigenvalues --- 0.36934 0.37143 0.38434 0.46168 0.47881 Eigenvalues --- 0.48284 0.497341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.02306 -0.00038 -0.06810 0.24333 -0.00092 R6 R7 R8 R9 R10 1 -0.06312 0.23246 0.38045 -0.00578 0.16747 R11 R12 R13 R14 R15 1 0.15743 -0.00635 0.21506 -0.01041 -0.01163 R16 R17 R18 R19 R20 1 -0.08165 0.16476 0.41533 -0.01295 0.17598 R21 R22 R23 R24 R25 1 0.14950 -0.00587 0.26043 -0.00632 -0.01030 R26 A1 A2 A3 A4 1 0.17696 -0.01074 0.01720 -0.00203 -0.00876 A5 A6 A7 A8 A9 1 0.01248 -0.00042 0.02437 0.03493 0.02619 A10 A11 A12 A13 A14 1 0.01589 0.04025 0.04432 0.02645 0.03124 A15 A16 A17 A18 D1 1 0.02760 0.02720 0.03656 0.02212 0.00033 D2 D3 D4 D5 D6 1 -0.01618 0.02043 0.00392 0.04600 -0.17392 D7 D8 D9 D10 D11 1 0.06507 -0.15484 -0.07314 0.18032 -0.08874 D12 D13 D14 D15 D16 1 0.16472 0.26361 0.00482 0.01712 -0.24167 RFO step: Lambda0=3.787761071D-05 Lambda=-3.15246973D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03051875 RMS(Int)= 0.00046956 Iteration 2 RMS(Cart)= 0.00041904 RMS(Int)= 0.00014320 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66583 -0.00176 0.00000 -0.00641 -0.00639 2.65944 R2 2.05702 0.00034 0.00000 0.00105 0.00105 2.05807 R3 2.61613 -0.00181 0.00000 -0.00229 -0.00225 2.61388 R4 5.42990 0.00045 0.00000 0.04558 0.04558 5.47548 R5 2.05746 0.00030 0.00000 0.00065 0.00065 2.05811 R6 2.60710 -0.00026 0.00000 0.00612 0.00622 2.61332 R7 5.54707 0.00029 0.00000 -0.06006 -0.06025 5.48683 R8 4.20822 0.00057 0.00000 0.07676 0.07664 4.28486 R9 2.05363 0.00044 0.00000 0.00102 0.00100 2.05464 R10 4.68906 0.00075 0.00000 0.08669 0.08679 4.77584 R11 4.73546 0.00058 0.00000 0.05818 0.05835 4.79381 R12 2.04729 0.00021 0.00000 0.00128 0.00133 2.04862 R13 5.09358 -0.00002 0.00000 0.09821 0.09824 5.19182 R14 2.05251 -0.00016 0.00000 0.00031 0.00027 2.05278 R15 2.04856 -0.00004 0.00000 0.00034 0.00026 2.04882 R16 2.61460 -0.00031 0.00000 0.00442 0.00440 2.61900 R17 4.52915 0.00081 0.00000 0.04951 0.04936 4.57851 R18 4.40875 -0.00030 0.00000 -0.10400 -0.10413 4.30463 R19 2.05322 0.00067 0.00000 0.00146 0.00147 2.05469 R20 4.84455 0.00046 0.00000 -0.03933 -0.03922 4.80533 R21 4.87905 0.00010 0.00000 -0.08493 -0.08473 4.79432 R22 2.04670 0.00021 0.00000 0.00178 0.00178 2.04848 R23 5.33283 -0.00055 0.00000 -0.11692 -0.11693 5.21589 R24 2.04756 -0.00004 0.00000 0.00122 0.00117 2.04872 R25 2.05285 -0.00025 0.00000 -0.00008 -0.00017 2.05268 R26 4.60054 0.00060 0.00000 -0.01489 -0.01490 4.58564 A1 2.05606 0.00030 0.00000 0.00185 0.00181 2.05787 A2 2.13316 -0.00090 0.00000 -0.00347 -0.00346 2.12969 A3 2.06776 0.00063 0.00000 0.00344 0.00344 2.07120 A4 2.05544 0.00006 0.00000 0.00234 0.00236 2.05780 A5 2.13786 -0.00046 0.00000 -0.00741 -0.00748 2.13038 A6 2.06768 0.00045 0.00000 0.00335 0.00335 2.07103 A7 2.09465 -0.00033 0.00000 0.00012 0.00013 2.09478 A8 2.10494 0.00001 0.00000 0.00063 0.00058 2.10551 A9 1.99656 0.00024 0.00000 0.00126 0.00126 1.99782 A10 2.00876 -0.00023 0.00000 0.00086 0.00079 2.00954 A11 2.09201 0.00019 0.00000 0.00174 0.00174 2.09375 A12 2.09139 0.00021 0.00000 0.00341 0.00346 2.09486 A13 2.10268 -0.00058 0.00000 -0.00712 -0.00742 2.09526 A14 2.11181 0.00013 0.00000 -0.00510 -0.00540 2.10641 A15 2.00196 0.00035 0.00000 -0.00311 -0.00343 1.99853 A16 2.10368 0.00005 0.00000 -0.00737 -0.00772 2.09596 A17 2.10069 0.00004 0.00000 -0.00559 -0.00589 2.09480 A18 2.01523 -0.00004 0.00000 -0.00450 -0.00498 2.01025 D1 0.00347 0.00003 0.00000 -0.00285 -0.00281 0.00066 D2 -2.90964 -0.00028 0.00000 0.00537 0.00547 -2.90417 D3 2.89721 0.00030 0.00000 0.00612 0.00615 2.90336 D4 -0.01590 -0.00001 0.00000 0.01433 0.01442 -0.00148 D5 -3.01281 -0.00052 0.00000 -0.00361 -0.00359 -3.01640 D6 0.58919 -0.00039 0.00000 -0.00897 -0.00886 0.58033 D7 -0.12066 -0.00030 0.00000 0.00518 0.00520 -0.11546 D8 -2.80184 -0.00017 0.00000 -0.00018 -0.00006 -2.80191 D9 3.00431 0.00052 0.00000 0.01155 0.01146 3.01577 D10 -0.54189 0.00034 0.00000 -0.03361 -0.03359 -0.57548 D11 0.09272 0.00025 0.00000 0.01996 0.01994 0.11266 D12 2.82971 0.00007 0.00000 -0.02520 -0.02511 2.80459 D13 2.69829 0.00038 0.00000 -0.00618 -0.00590 2.69239 D14 -0.05086 0.00023 0.00000 0.04645 0.04632 -0.00453 D15 0.02372 0.00004 0.00000 -0.02090 -0.02084 0.00289 D16 -2.72542 -0.00011 0.00000 0.03173 0.03139 -2.69404 Item Value Threshold Converged? Maximum Force 0.001814 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.068748 0.001800 NO RMS Displacement 0.030492 0.001200 NO Predicted change in Energy=-1.502784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323804 -0.703122 -0.285130 2 6 0 -1.325266 0.704194 -0.285422 3 1 0 -1.873679 -1.213596 -1.074533 4 1 0 -1.876755 1.213135 -1.074718 5 6 0 -0.443765 -1.435493 0.491026 6 6 0 1.573223 -0.694980 -0.233361 7 1 0 -0.390386 -2.515820 0.380593 8 1 0 2.074938 -1.239834 0.561268 9 1 0 1.466175 -1.236353 -1.166593 10 6 0 -0.448467 1.439367 0.491228 11 6 0 1.577717 0.690927 -0.232158 12 1 0 -0.396940 2.519718 0.379878 13 1 0 1.471573 1.235617 -1.163502 14 1 0 2.079016 1.232109 0.565159 15 1 0 -0.122423 1.070825 1.457118 16 1 0 -0.121267 -1.066538 1.458036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407316 0.000000 3 H 1.089084 2.145081 0.000000 4 H 2.145050 1.089104 2.426732 0.000000 5 C 1.383205 2.440938 2.131870 3.394149 0.000000 6 C 2.897501 3.218950 3.585759 4.031268 2.267451 7 H 2.144838 3.418489 2.452211 4.269932 1.087267 8 H 3.543430 4.007184 4.274121 4.930454 2.527267 9 H 2.974104 3.512026 3.341200 4.145312 2.536775 10 C 2.441148 1.382910 3.394267 2.131519 2.874864 11 C 3.219473 2.903503 4.030998 3.593881 3.021763 12 H 3.418773 2.144887 4.270094 2.452113 3.957050 13 H 3.513456 2.979219 4.146959 3.349580 3.679784 14 H 4.005908 3.548426 4.928881 4.282252 3.672332 15 H 2.761454 2.148882 3.833371 3.083524 2.705221 16 H 2.148673 2.761295 3.083258 3.833208 1.084086 6 7 8 9 10 6 C 0.000000 7 H 2.747391 0.000000 8 H 1.086287 2.781835 0.000000 9 H 1.084190 2.734527 1.831968 0.000000 10 C 3.027820 3.957159 3.681113 3.684250 0.000000 11 C 1.385915 3.812102 2.145832 2.144766 2.277910 12 H 3.819932 5.035542 4.503034 4.468874 1.087296 13 H 2.145390 4.463675 3.076806 2.471978 2.542872 14 H 2.146424 4.492102 2.471950 3.076987 2.537044 15 H 2.975063 3.754294 3.312113 3.838043 1.084007 16 H 2.422844 1.825849 2.378559 3.072049 2.705797 11 12 13 14 15 11 C 0.000000 12 H 2.760133 0.000000 13 H 1.084137 2.742677 0.000000 14 H 1.086229 2.796895 1.832285 0.000000 15 H 2.426614 1.826225 3.071747 2.380744 0.000000 16 H 2.971866 3.754950 3.835299 3.304883 2.137363 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 1.315947 0.714899 -0.289209 2 6 0 1.329660 -0.692350 -0.290449 3 1 0 1.858631 1.230648 -1.080158 4 1 0 1.882832 -1.195963 -1.081981 5 6 0 0.432248 1.439083 0.490465 6 6 0 -1.580703 0.681498 -0.227469 7 1 0 0.369086 2.518974 0.380941 8 1 0 -2.084399 1.221454 0.569247 9 1 0 -1.481592 1.224381 -1.160701 10 6 0 0.461977 -1.435627 0.488722 11 6 0 -1.573129 -0.704396 -0.227181 12 1 0 0.419473 -2.516314 0.376825 13 1 0 -1.465460 -1.247544 -1.159249 14 1 0 -2.066945 -1.250434 0.571495 15 1 0 0.136071 -1.070557 1.455976 16 1 0 0.116311 1.066713 1.458332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3398186 3.4572693 2.2548576 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9668648242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543894775 A.U. after 12 cycles Convg = 0.9138D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019920 0.000016701 0.000023744 2 6 0.000032155 0.000003609 0.000062052 3 1 0.000005095 0.000000454 -0.000002883 4 1 0.000003684 -0.000001321 0.000000576 5 6 -0.000144886 0.000076013 0.000042794 6 6 0.000157753 0.000066460 -0.000035365 7 1 -0.000025494 -0.000037985 -0.000005999 8 1 0.000019254 0.000002204 0.000008666 9 1 0.000007691 -0.000002167 -0.000022628 10 6 0.000023402 -0.000090551 -0.000034320 11 6 -0.000072750 -0.000018563 -0.000010476 12 1 0.000017639 -0.000011473 -0.000019384 13 1 -0.000011573 -0.000001237 -0.000016767 14 1 -0.000006940 0.000004457 0.000030018 15 1 -0.000011196 0.000000632 -0.000006017 16 1 -0.000013754 -0.000007233 -0.000014011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157753 RMS 0.000042567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089438 RMS 0.000026138 Search for a saddle point. Step number 10 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 8 9 10 Eigenvalues --- -0.01939 0.00288 0.01972 0.02042 0.02142 Eigenvalues --- 0.02212 0.02326 0.02355 0.02414 0.02465 Eigenvalues --- 0.02524 0.02571 0.02605 0.02761 0.03180 Eigenvalues --- 0.09147 0.11099 0.14737 0.15024 0.15067 Eigenvalues --- 0.15750 0.15802 0.15851 0.15887 0.16005 Eigenvalues --- 0.16569 0.17111 0.21948 0.34230 0.35272 Eigenvalues --- 0.35383 0.35847 0.36527 0.36672 0.36698 Eigenvalues --- 0.36923 0.37121 0.38489 0.46200 0.47838 Eigenvalues --- 0.48283 0.496831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.04273 -0.00179 -0.06123 0.23071 -0.00247 R6 R7 R8 R9 R10 1 -0.05921 0.23192 0.39662 -0.01141 0.14568 R11 R12 R13 R14 R15 1 0.13691 -0.01018 0.25368 -0.00930 -0.01207 R16 R17 R18 R19 R20 1 -0.08246 0.12396 0.40736 -0.01774 0.14314 R21 R22 R23 R24 R25 1 0.15094 -0.00783 0.25648 -0.00784 -0.00750 R26 A1 A2 A3 A4 1 0.13048 -0.01444 0.03787 -0.01832 -0.01266 A5 A6 A7 A8 A9 1 0.03018 -0.01361 0.02912 0.03925 0.02868 A10 A11 A12 A13 A14 1 0.02177 0.03970 0.04308 0.03680 0.03507 A15 A16 A17 A18 D1 1 0.02742 0.03270 0.03663 0.03009 -0.00252 D2 D3 D4 D5 D6 1 -0.01944 0.01919 0.00227 0.06714 -0.18529 D7 D8 D9 D10 D11 1 0.08959 -0.16283 -0.08020 0.18107 -0.09743 D12 D13 D14 D15 D16 1 0.16385 0.26715 0.00518 -0.00077 -0.26274 RFO step: Lambda0=7.465785233D-08 Lambda=-2.85078937D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330950 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65944 -0.00007 0.00000 -0.00034 -0.00034 2.65910 R2 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R3 2.61388 -0.00008 0.00000 -0.00027 -0.00027 2.61361 R4 5.47548 0.00004 0.00000 0.00614 0.00614 5.48162 R5 2.05811 0.00000 0.00000 -0.00004 -0.00004 2.05806 R6 2.61332 -0.00009 0.00000 0.00034 0.00034 2.61366 R7 5.48683 -0.00002 0.00000 -0.00598 -0.00598 5.48084 R8 4.28486 0.00003 0.00000 0.00964 0.00963 4.29450 R9 2.05464 0.00003 0.00000 0.00007 0.00007 2.05470 R10 4.77584 0.00005 0.00000 0.00943 0.00944 4.78528 R11 4.79381 0.00004 0.00000 0.00589 0.00589 4.79970 R12 2.04862 -0.00003 0.00000 -0.00009 -0.00009 2.04854 R13 5.19182 0.00001 0.00000 0.01132 0.01132 5.20314 R14 2.05278 -0.00001 0.00000 -0.00002 -0.00002 2.05277 R15 2.04882 0.00000 0.00000 -0.00003 -0.00003 2.04879 R16 2.61900 -0.00004 0.00000 0.00010 0.00010 2.61910 R17 4.57851 0.00002 0.00000 0.00421 0.00421 4.58272 R18 4.30463 -0.00002 0.00000 -0.01089 -0.01089 4.29374 R19 2.05469 0.00002 0.00000 -0.00001 -0.00001 2.05468 R20 4.80533 0.00001 0.00000 -0.00529 -0.00529 4.80004 R21 4.79432 -0.00002 0.00000 -0.01040 -0.01040 4.78392 R22 2.04848 -0.00001 0.00000 0.00003 0.00003 2.04850 R23 5.21589 -0.00004 0.00000 -0.01341 -0.01341 5.20248 R24 2.04872 0.00001 0.00000 0.00011 0.00011 2.04883 R25 2.05268 0.00003 0.00000 0.00010 0.00010 2.05278 R26 4.58564 0.00000 0.00000 -0.00285 -0.00285 4.58279 A1 2.05787 0.00001 0.00000 0.00003 0.00003 2.05790 A2 2.12969 -0.00001 0.00000 0.00019 0.00019 2.12989 A3 2.07120 0.00000 0.00000 -0.00005 -0.00005 2.07115 A4 2.05780 0.00001 0.00000 0.00015 0.00015 2.05794 A5 2.13038 -0.00003 0.00000 -0.00051 -0.00051 2.12987 A6 2.07103 0.00002 0.00000 0.00006 0.00006 2.07109 A7 2.09478 -0.00002 0.00000 0.00018 0.00018 2.09497 A8 2.10551 0.00001 0.00000 0.00039 0.00039 2.10590 A9 1.99782 0.00001 0.00000 0.00026 0.00026 1.99808 A10 2.00954 0.00000 0.00000 0.00039 0.00039 2.00993 A11 2.09375 0.00001 0.00000 0.00041 0.00041 2.09416 A12 2.09486 0.00001 0.00000 0.00053 0.00052 2.09538 A13 2.09526 -0.00002 0.00000 -0.00050 -0.00051 2.09476 A14 2.10641 0.00000 0.00000 -0.00050 -0.00050 2.10591 A15 1.99853 0.00001 0.00000 -0.00037 -0.00037 1.99815 A16 2.09596 0.00000 0.00000 -0.00071 -0.00071 2.09525 A17 2.09480 -0.00001 0.00000 -0.00061 -0.00062 2.09419 A18 2.01025 0.00002 0.00000 -0.00032 -0.00032 2.00992 D1 0.00066 0.00000 0.00000 -0.00055 -0.00055 0.00011 D2 -2.90417 0.00001 0.00000 0.00095 0.00095 -2.90323 D3 2.90336 0.00000 0.00000 0.00024 0.00024 2.90360 D4 -0.00148 0.00001 0.00000 0.00174 0.00174 0.00026 D5 -3.01640 -0.00001 0.00000 0.00058 0.00059 -3.01582 D6 0.58033 -0.00001 0.00000 -0.00160 -0.00160 0.57873 D7 -0.11546 -0.00001 0.00000 0.00139 0.00139 -0.11407 D8 -2.80191 0.00000 0.00000 -0.00079 -0.00079 -2.80270 D9 3.01577 0.00000 0.00000 0.00004 0.00004 3.01581 D10 -0.57548 -0.00001 0.00000 -0.00358 -0.00358 -0.57906 D11 0.11266 0.00001 0.00000 0.00153 0.00153 0.11419 D12 2.80459 0.00000 0.00000 -0.00208 -0.00208 2.80251 D13 2.69239 0.00003 0.00000 0.00074 0.00074 2.69313 D14 -0.00453 0.00002 0.00000 0.00501 0.00501 0.00048 D15 0.00289 -0.00001 0.00000 -0.00270 -0.00269 0.00019 D16 -2.69404 -0.00002 0.00000 0.00158 0.00158 -2.69246 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008120 0.001800 NO RMS Displacement 0.003310 0.001200 NO Predicted change in Energy=-1.388266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324875 -0.703160 -0.285282 2 6 0 -1.324498 0.703977 -0.285032 3 1 0 -1.875563 -1.212639 -1.074762 4 1 0 -1.874988 1.214071 -1.074248 5 6 0 -0.446454 -1.437131 0.490944 6 6 0 1.575375 -0.693270 -0.232494 7 1 0 -0.394046 -2.517462 0.379740 8 1 0 2.076736 -1.235812 0.563925 9 1 0 1.469274 -1.236708 -1.164615 10 6 0 -0.445457 1.437197 0.491248 11 6 0 1.575351 0.692698 -0.233124 12 1 0 -0.392643 2.517519 0.380256 13 1 0 1.469042 1.235171 -1.165811 14 1 0 2.077070 1.236014 0.562548 15 1 0 -0.121811 1.068499 1.457900 16 1 0 -0.122621 -1.068809 1.457698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407137 0.000000 3 H 1.089084 2.144938 0.000000 4 H 2.144963 1.089081 2.426710 0.000000 5 C 1.383063 2.440788 2.131709 3.394025 0.000000 6 C 2.900747 3.219367 3.590005 4.031315 2.272550 7 H 2.144851 3.418381 2.452148 4.269848 1.087302 8 H 3.546242 4.006483 4.278610 4.929671 2.532261 9 H 2.977443 3.513558 3.346130 4.147116 2.539893 10 C 2.440800 1.383089 3.393998 2.131694 2.874329 11 C 3.219077 2.900336 4.030815 3.589451 3.024590 12 H 3.418300 2.144737 4.269685 2.451919 3.956565 13 H 3.512610 2.976879 4.145653 3.345349 3.681733 14 H 4.006550 3.545719 4.929502 4.277656 3.676820 15 H 2.761308 2.148754 3.833224 3.083276 2.705287 16 H 2.148742 2.761229 3.083317 3.833155 1.084040 6 7 8 9 10 6 C 0.000000 7 H 2.753384 0.000000 8 H 1.086277 2.789501 0.000000 9 H 1.084174 2.738123 1.832174 0.000000 10 C 3.024311 3.956565 3.675829 3.682098 0.000000 11 C 1.385969 3.815659 2.146119 2.145120 2.272149 12 H 3.815458 5.034981 4.496561 4.466272 1.087292 13 H 2.145057 4.465654 3.076854 2.471879 2.540072 14 H 2.146142 4.497600 2.471826 3.076827 2.531541 15 H 2.973499 3.754417 3.307967 3.837071 1.084021 16 H 2.425070 1.825996 2.379893 3.072270 2.705238 11 12 13 14 15 11 C 0.000000 12 H 2.753035 0.000000 13 H 1.084196 2.738724 0.000000 14 H 1.086282 2.788363 1.832191 0.000000 15 H 2.425108 1.826013 3.072857 2.380083 0.000000 16 H 2.974037 3.754402 3.837253 3.309401 2.137307 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 1.323085 0.703324 -0.289922 2 6 0 1.322847 -0.703814 -0.289657 3 1 0 1.870959 1.212847 -1.081329 4 1 0 1.870622 -1.213862 -1.080789 5 6 0 0.447313 1.437217 0.489363 6 6 0 -1.576961 0.693151 -0.226991 7 1 0 0.394411 2.517541 0.378332 8 1 0 -2.075587 1.235652 0.571171 9 1 0 -1.474174 1.236590 -1.159483 10 6 0 0.446597 -1.437112 0.489699 11 6 0 -1.576804 -0.692817 -0.227608 12 1 0 0.393500 -2.517440 0.378904 13 1 0 -1.473705 -1.235289 -1.160655 14 1 0 -2.075685 -1.236173 0.569820 15 1 0 0.126298 -1.068435 1.457474 16 1 0 0.126899 1.068873 1.457248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406952 3.4573415 2.2551096 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9748024235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.543896523 A.U. after 9 cycles Convg = 0.7494D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011556 -0.000041238 0.000007594 2 6 0.000025163 0.000036927 0.000008113 3 1 -0.000004949 -0.000005166 -0.000002440 4 1 -0.000003065 0.000000519 -0.000008579 5 6 0.000012353 0.000005624 0.000009893 6 6 -0.000017391 -0.000004992 0.000011469 7 1 -0.000013020 -0.000002872 -0.000004821 8 1 0.000003263 -0.000002675 0.000003695 9 1 -0.000004629 -0.000000766 -0.000012457 10 6 -0.000018024 -0.000007292 -0.000021047 11 6 -0.000010508 0.000011762 0.000008013 12 1 -0.000003182 0.000013519 0.000006154 13 1 -0.000005158 0.000002689 0.000001528 14 1 0.000003625 -0.000003236 0.000000190 15 1 0.000017960 -0.000009651 0.000001507 16 1 0.000006007 0.000006849 -0.000008810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041238 RMS 0.000012289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035032 RMS 0.000007740 Search for a saddle point. Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 8 9 10 11 Eigenvalues --- -0.02307 0.00295 0.01856 0.01942 0.02123 Eigenvalues --- 0.02191 0.02288 0.02357 0.02404 0.02488 Eigenvalues --- 0.02524 0.02560 0.02601 0.02724 0.03173 Eigenvalues --- 0.09229 0.11402 0.14722 0.15014 0.15051 Eigenvalues --- 0.15729 0.15804 0.15849 0.15902 0.16001 Eigenvalues --- 0.16575 0.17477 0.21965 0.34244 0.35262 Eigenvalues --- 0.35381 0.35843 0.36533 0.36672 0.36703 Eigenvalues --- 0.36940 0.37114 0.38495 0.46170 0.48044 Eigenvalues --- 0.48299 0.500471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.03475 -0.00188 -0.06935 0.22631 -0.00262 R6 R7 R8 R9 R10 1 -0.06752 0.22474 0.38636 -0.00751 0.13469 R11 R12 R13 R14 R15 1 0.11544 -0.01108 0.24443 -0.01178 -0.01430 R16 R17 R18 R19 R20 1 -0.08864 0.11386 0.41318 -0.01555 0.15248 R21 R22 R23 R24 R25 1 0.11356 -0.00871 0.24241 -0.00831 -0.00945 R26 A1 A2 A3 A4 1 0.13190 -0.01364 0.03505 -0.01450 -0.01160 A5 A6 A7 A8 A9 1 0.02307 -0.00912 0.02264 0.04130 0.03167 A10 A11 A12 A13 A14 1 0.01971 0.04310 0.04653 0.03666 0.03847 A15 A16 A17 A18 D1 1 0.03313 0.03677 0.04058 0.03195 -0.00730 D2 D3 D4 D5 D6 1 -0.01720 0.02379 0.01388 0.05394 -0.19692 D7 D8 D9 D10 D11 1 0.08543 -0.16542 -0.09780 0.18534 -0.10749 D12 D13 D14 D15 D16 1 0.17565 0.28994 0.00533 0.00807 -0.27654 RFO step: Lambda0=9.995066840D-10 Lambda=-5.58117902D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045934 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65910 0.00004 0.00000 0.00009 0.00009 2.65920 R2 2.05807 0.00001 0.00000 0.00001 0.00001 2.05809 R3 2.61361 -0.00001 0.00000 -0.00002 -0.00002 2.61359 R4 5.48162 -0.00001 0.00000 -0.00053 -0.00053 5.48109 R5 2.05806 0.00001 0.00000 0.00002 0.00002 2.05808 R6 2.61366 -0.00001 0.00000 -0.00005 -0.00005 2.61361 R7 5.48084 0.00000 0.00000 0.00016 0.00016 5.48100 R8 4.29450 0.00000 0.00000 -0.00029 -0.00029 4.29420 R9 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05470 R10 4.78528 -0.00001 0.00000 -0.00051 -0.00051 4.78477 R11 4.79970 0.00000 0.00000 -0.00004 -0.00004 4.79966 R12 2.04854 0.00000 0.00000 -0.00002 -0.00002 2.04852 R13 5.20314 0.00001 0.00000 0.00006 0.00006 5.20320 R14 2.05277 0.00001 0.00000 0.00002 0.00002 2.05278 R15 2.04879 0.00001 0.00000 0.00002 0.00002 2.04881 R16 2.61910 0.00001 0.00000 0.00000 0.00000 2.61910 R17 4.58272 -0.00001 0.00000 -0.00037 -0.00037 4.58235 R18 4.29374 0.00000 0.00000 0.00037 0.00037 4.29411 R19 2.05468 0.00001 0.00000 0.00002 0.00002 2.05470 R20 4.80004 -0.00001 0.00000 -0.00038 -0.00038 4.79966 R21 4.78392 0.00001 0.00000 0.00081 0.00081 4.78473 R22 2.04850 0.00001 0.00000 0.00002 0.00002 2.04853 R23 5.20248 0.00000 0.00000 0.00057 0.00057 5.20305 R24 2.04883 0.00001 0.00000 0.00000 0.00000 2.04884 R25 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05276 R26 4.58279 -0.00001 0.00000 -0.00035 -0.00035 4.58244 A1 2.05790 0.00001 0.00000 0.00004 0.00004 2.05794 A2 2.12989 -0.00001 0.00000 -0.00001 -0.00001 2.12988 A3 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07113 A4 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 A5 2.12987 0.00000 0.00000 0.00003 0.00003 2.12990 A6 2.07109 0.00000 0.00000 0.00003 0.00003 2.07111 A7 2.09497 -0.00001 0.00000 -0.00009 -0.00009 2.09488 A8 2.10590 0.00000 0.00000 0.00001 0.00001 2.10591 A9 1.99808 0.00001 0.00000 0.00008 0.00008 1.99816 A10 2.00993 0.00000 0.00000 0.00003 0.00003 2.00996 A11 2.09416 0.00000 0.00000 -0.00001 -0.00001 2.09415 A12 2.09538 0.00000 0.00000 -0.00004 -0.00004 2.09534 A13 2.09476 0.00000 0.00000 0.00007 0.00007 2.09483 A14 2.10591 0.00000 0.00000 0.00002 0.00002 2.10594 A15 1.99815 0.00000 0.00000 0.00002 0.00002 1.99818 A16 2.09525 0.00000 0.00000 0.00003 0.00003 2.09528 A17 2.09419 0.00000 0.00000 0.00001 0.00001 2.09419 A18 2.00992 0.00000 0.00000 0.00004 0.00004 2.00996 D1 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00002 D2 -2.90323 -0.00001 0.00000 -0.00036 -0.00036 -2.90358 D3 2.90360 0.00000 0.00000 -0.00001 -0.00001 2.90359 D4 0.00026 0.00000 0.00000 -0.00028 -0.00028 -0.00002 D5 -3.01582 0.00000 0.00000 -0.00020 -0.00020 -3.01602 D6 0.57873 0.00000 0.00000 -0.00022 -0.00022 0.57851 D7 -0.11407 0.00000 0.00000 -0.00011 -0.00011 -0.11418 D8 -2.80270 0.00000 0.00000 -0.00013 -0.00013 -2.80283 D9 3.01581 0.00001 0.00000 0.00021 0.00021 3.01601 D10 -0.57906 0.00001 0.00000 0.00051 0.00051 -0.57855 D11 0.11419 0.00000 0.00000 -0.00005 -0.00005 0.11414 D12 2.80251 0.00001 0.00000 0.00025 0.00025 2.80276 D13 2.69313 0.00000 0.00000 -0.00016 -0.00016 2.69297 D14 0.00048 -0.00001 0.00000 -0.00036 -0.00036 0.00012 D15 0.00019 0.00000 0.00000 -0.00012 -0.00012 0.00007 D16 -2.69246 0.00000 0.00000 -0.00033 -0.00033 -2.69278 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.740842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,6) 2.9007 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,10) 1.3831 -DE/DX = 0.0 ! ! R7 R(2,11) 2.9003 -DE/DX = 0.0 ! ! R8 R(5,6) 2.2725 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0873 -DE/DX = 0.0 ! ! R10 R(5,8) 2.5323 -DE/DX = 0.0 ! ! R11 R(5,9) 2.5399 -DE/DX = 0.0 ! ! R12 R(5,16) 1.084 -DE/DX = 0.0 ! ! R13 R(6,7) 2.7534 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0863 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0842 -DE/DX = 0.0 ! ! R16 R(6,11) 1.386 -DE/DX = 0.0 ! ! R17 R(6,16) 2.4251 -DE/DX = 0.0 ! ! R18 R(10,11) 2.2721 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0873 -DE/DX = 0.0 ! ! R20 R(10,13) 2.5401 -DE/DX = 0.0 ! ! R21 R(10,14) 2.5315 -DE/DX = 0.0 ! ! R22 R(10,15) 1.084 -DE/DX = 0.0 ! ! R23 R(11,12) 2.753 -DE/DX = 0.0 ! ! R24 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R25 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R26 R(11,15) 2.4251 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.909 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.0335 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.668 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9115 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.0326 -DE/DX = 0.0 ! ! A6 A(4,2,10) 118.6647 -DE/DX = 0.0 ! ! A7 A(1,5,7) 120.0327 -DE/DX = 0.0 ! ! A8 A(1,5,16) 120.6595 -DE/DX = 0.0 ! ! A9 A(7,5,16) 114.4816 -DE/DX = 0.0 ! ! A10 A(8,6,9) 115.1607 -DE/DX = 0.0 ! ! A11 A(8,6,11) 119.9863 -DE/DX = 0.0 ! ! A12 A(9,6,11) 120.0565 -DE/DX = 0.0 ! ! A13 A(2,10,12) 120.0206 -DE/DX = 0.0 ! ! A14 A(2,10,15) 120.6599 -DE/DX = 0.0 ! ! A15 A(12,10,15) 114.4858 -DE/DX = 0.0 ! ! A16 A(6,11,13) 120.0488 -DE/DX = 0.0 ! ! A17 A(6,11,14) 119.988 -DE/DX = 0.0 ! ! A18 A(13,11,14) 115.1601 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0064 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -166.3427 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 166.364 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 0.0149 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -172.7936 -DE/DX = 0.0 ! ! D6 D(2,1,5,16) 33.159 -DE/DX = 0.0 ! ! D7 D(3,1,5,7) -6.5356 -DE/DX = 0.0 ! ! D8 D(3,1,5,16) -160.583 -DE/DX = 0.0 ! ! D9 D(1,2,10,12) 172.793 -DE/DX = 0.0 ! ! D10 D(1,2,10,15) -33.1777 -DE/DX = 0.0 ! ! D11 D(4,2,10,12) 6.5427 -DE/DX = 0.0 ! ! D12 D(4,2,10,15) 160.572 -DE/DX = 0.0 ! ! D13 D(8,6,11,13) 154.305 -DE/DX = 0.0 ! ! D14 D(8,6,11,14) 0.0275 -DE/DX = 0.0 ! ! D15 D(9,6,11,13) 0.011 -DE/DX = 0.0 ! ! D16 D(9,6,11,14) -154.2664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324875 -0.703160 -0.285282 2 6 0 -1.324498 0.703977 -0.285032 3 1 0 -1.875563 -1.212639 -1.074762 4 1 0 -1.874988 1.214071 -1.074248 5 6 0 -0.446454 -1.437131 0.490944 6 6 0 1.575375 -0.693270 -0.232494 7 1 0 -0.394046 -2.517462 0.379740 8 1 0 2.076736 -1.235812 0.563925 9 1 0 1.469274 -1.236708 -1.164615 10 6 0 -0.445457 1.437197 0.491248 11 6 0 1.575351 0.692698 -0.233124 12 1 0 -0.392643 2.517519 0.380256 13 1 0 1.469042 1.235171 -1.165811 14 1 0 2.077070 1.236014 0.562548 15 1 0 -0.121811 1.068499 1.457900 16 1 0 -0.122621 -1.068809 1.457698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407137 0.000000 3 H 1.089084 2.144938 0.000000 4 H 2.144963 1.089081 2.426710 0.000000 5 C 1.383063 2.440788 2.131709 3.394025 0.000000 6 C 2.900747 3.219367 3.590005 4.031315 2.272550 7 H 2.144851 3.418381 2.452148 4.269848 1.087302 8 H 3.546242 4.006483 4.278610 4.929671 2.532261 9 H 2.977443 3.513558 3.346130 4.147116 2.539893 10 C 2.440800 1.383089 3.393998 2.131694 2.874329 11 C 3.219077 2.900336 4.030815 3.589451 3.024590 12 H 3.418300 2.144737 4.269685 2.451919 3.956565 13 H 3.512610 2.976879 4.145653 3.345349 3.681733 14 H 4.006550 3.545719 4.929502 4.277656 3.676820 15 H 2.761308 2.148754 3.833224 3.083276 2.705287 16 H 2.148742 2.761229 3.083317 3.833155 1.084040 6 7 8 9 10 6 C 0.000000 7 H 2.753384 0.000000 8 H 1.086277 2.789501 0.000000 9 H 1.084174 2.738123 1.832174 0.000000 10 C 3.024311 3.956565 3.675829 3.682098 0.000000 11 C 1.385969 3.815659 2.146119 2.145120 2.272149 12 H 3.815458 5.034981 4.496561 4.466272 1.087292 13 H 2.145057 4.465654 3.076854 2.471879 2.540072 14 H 2.146142 4.497600 2.471826 3.076827 2.531541 15 H 2.973499 3.754417 3.307967 3.837071 1.084021 16 H 2.425070 1.825996 2.379893 3.072270 2.705238 11 12 13 14 15 11 C 0.000000 12 H 2.753035 0.000000 13 H 1.084196 2.738724 0.000000 14 H 1.086282 2.788363 1.832191 0.000000 15 H 2.425108 1.826013 3.072857 2.380083 0.000000 16 H 2.974037 3.754402 3.837253 3.309401 2.137307 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 1.323085 0.703324 -0.289922 2 6 0 1.322847 -0.703814 -0.289657 3 1 0 1.870959 1.212847 -1.081329 4 1 0 1.870622 -1.213862 -1.080789 5 6 0 0.447313 1.437217 0.489363 6 6 0 -1.576961 0.693151 -0.226991 7 1 0 0.394411 2.517541 0.378332 8 1 0 -2.075587 1.235652 0.571171 9 1 0 -1.474174 1.236590 -1.159483 10 6 0 0.446597 -1.437112 0.489699 11 6 0 -1.576804 -0.692817 -0.227608 12 1 0 0.393500 -2.517440 0.378904 13 1 0 -1.473705 -1.235289 -1.160655 14 1 0 -2.075685 -1.236173 0.569820 15 1 0 0.126298 -1.068435 1.457474 16 1 0 0.126899 1.068873 1.457248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406952 3.4573415 2.2551096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71078 -0.61715 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48497 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40127 -0.39987 -0.36126 -0.35004 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22106 -0.21897 Alpha virt. eigenvalues -- -0.00861 0.01957 0.09611 0.10980 0.12509 Alpha virt. eigenvalues -- 0.14390 0.14672 0.15217 0.17258 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23970 0.25001 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36492 0.43178 0.46599 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55562 0.57717 0.58425 0.61578 0.62707 Alpha virt. eigenvalues -- 0.64309 0.65789 0.67235 0.67545 0.73021 Alpha virt. eigenvalues -- 0.74531 0.82096 0.85457 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89383 0.93856 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00750 1.05953 1.07019 Alpha virt. eigenvalues -- 1.11166 1.16087 1.23212 1.28860 1.38665 Alpha virt. eigenvalues -- 1.39800 1.49547 1.52972 1.60926 1.61222 Alpha virt. eigenvalues -- 1.73965 1.76526 1.82979 1.92160 1.93226 Alpha virt. eigenvalues -- 1.96085 1.97567 1.99297 2.03556 2.05343 Alpha virt. eigenvalues -- 2.09032 2.13049 2.19530 2.19763 2.25195 Alpha virt. eigenvalues -- 2.27793 2.27833 2.43193 2.52853 2.57667 Alpha virt. eigenvalues -- 2.60457 2.60929 2.67137 2.70070 2.87020 Alpha virt. eigenvalues -- 3.05005 4.12011 4.22896 4.27927 4.28731 Alpha virt. eigenvalues -- 4.43248 4.53697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789029 0.546391 0.369508 -0.045299 0.564554 -0.013572 2 C 0.546391 4.789121 -0.045306 0.369507 -0.043051 -0.022204 3 H 0.369508 -0.045306 0.617452 -0.008007 -0.059616 0.000602 4 H -0.045299 0.369507 -0.008007 0.617450 0.006654 -0.000100 5 C 0.564554 -0.043051 -0.059616 0.006654 5.097607 0.090581 6 C -0.013572 -0.022204 0.000602 -0.000100 0.090581 5.022926 7 H -0.026899 0.005468 -0.007311 -0.000159 0.362276 -0.004596 8 H 0.000310 0.000523 -0.000044 0.000006 -0.008615 0.376828 9 H -0.002514 0.000448 0.000398 -0.000006 -0.006995 0.382183 10 C -0.043060 0.564531 0.006654 -0.059616 -0.030622 -0.014188 11 C -0.022203 -0.013597 -0.000100 0.000601 -0.014176 0.570322 12 H 0.005470 -0.026907 -0.000159 -0.007314 0.000390 0.000938 13 H 0.000449 -0.002510 -0.000006 0.000400 0.000599 -0.034307 14 H 0.000523 0.000308 0.000006 -0.000044 0.000869 -0.038174 15 H -0.013389 -0.029608 -0.000012 0.005451 0.005832 -0.006333 16 H -0.029609 -0.013391 0.005451 -0.000012 0.370659 -0.013412 7 8 9 10 11 12 1 C -0.026899 0.000310 -0.002514 -0.043060 -0.022203 0.005470 2 C 0.005468 0.000523 0.000448 0.564531 -0.013597 -0.026907 3 H -0.007311 -0.000044 0.000398 0.006654 -0.000100 -0.000159 4 H -0.000159 0.000006 -0.000006 -0.059616 0.000601 -0.007314 5 C 0.362276 -0.008615 -0.006995 -0.030622 -0.014176 0.000390 6 C -0.004596 0.376828 0.382183 -0.014188 0.570322 0.000938 7 H 0.573357 0.000387 -0.000780 0.000390 0.000937 -0.000007 8 H 0.000387 0.570638 -0.042368 0.000866 -0.038182 -0.000025 9 H -0.000780 -0.042368 0.553305 0.000601 -0.034301 -0.000024 10 C 0.000390 0.000866 0.000601 5.097602 0.090641 0.362268 11 C 0.000937 -0.038182 -0.034301 0.090641 5.022872 -0.004599 12 H -0.000007 -0.000025 -0.000024 0.362268 -0.004599 0.573372 13 H -0.000023 0.004828 -0.007938 -0.007006 0.382172 -0.000780 14 H -0.000025 -0.008120 0.004826 -0.008634 0.376828 0.000387 15 H -0.000092 0.000434 -0.000001 0.370665 -0.013431 -0.043175 16 H -0.043180 -0.002762 0.000915 0.005833 -0.006324 -0.000092 13 14 15 16 1 C 0.000449 0.000523 -0.013389 -0.029609 2 C -0.002510 0.000308 -0.029608 -0.013391 3 H -0.000006 0.000006 -0.000012 0.005451 4 H 0.000400 -0.000044 0.005451 -0.000012 5 C 0.000599 0.000869 0.005832 0.370659 6 C -0.034307 -0.038174 -0.006333 -0.013412 7 H -0.000023 -0.000025 -0.000092 -0.043180 8 H 0.004828 -0.008120 0.000434 -0.002762 9 H -0.007938 0.004826 -0.000001 0.000915 10 C -0.007006 -0.008634 0.370665 0.005833 11 C 0.382172 0.376828 -0.013431 -0.006324 12 H -0.000780 0.000387 -0.043175 -0.000092 13 H 0.553340 -0.042363 0.000918 -0.000001 14 H -0.042363 0.570612 -0.002766 0.000431 15 H 0.000918 -0.002766 0.564550 0.005131 16 H -0.000001 0.000431 0.005131 0.564549 Mulliken atomic charges: 1 1 C -0.079688 2 C -0.079724 3 H 0.120491 4 H 0.120490 5 C -0.336947 6 C -0.297494 7 H 0.140256 8 H 0.145295 9 H 0.152249 10 C -0.336926 11 C -0.297459 12 H 0.140255 13 H 0.152228 14 H 0.145337 15 H 0.155824 16 H 0.155812 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.040803 2 C 0.040766 3 H 0.000000 4 H 0.000000 5 C -0.040879 6 C 0.000051 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.040847 11 C 0.000106 12 H 0.000000 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): = 615.2268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= -0.0003 Z= 0.0064 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6372 YY= -35.6286 ZZ= -36.6988 XY= 0.0005 XZ= -2.5890 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9823 YY= 2.0263 ZZ= 0.9560 XY= 0.0005 XZ= -2.5890 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6414 YYY= 0.0004 ZZZ= 0.1721 XYY= -1.1185 XXY= -0.0027 XXZ= -1.8813 XZZ= -1.1873 YZZ= 0.0009 YYZ= -1.1650 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2799 YYYY= -313.5960 ZZZZ= -102.5810 XXXY= 0.0034 XXXZ= -16.8130 YYYX= 0.0019 YYYZ= -0.0038 ZZZX= -2.7261 ZZZY= 0.0024 XXYY= -122.3019 XXZZ= -82.8274 YYZZ= -71.9589 XXYZ= -0.0006 YYXZ= -4.1441 ZZXY= -0.0010 N-N= 2.239748024235D+02 E-N=-9.900739451904D+02 KE= 2.321594779671D+02 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|23-Mar-2011|0||# opt=(ts ,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity||Title Ca rd Required||0,1|C,-1.3248750537,-0.7031603708,-0.2852818919|C,-1.3244 984828,0.7039767954,-0.2850317645|H,-1.8755630242,-1.2126387115,-1.074 7619409|H,-1.874987796,1.2140710182,-1.0742480334|C,-0.4464536065,-1.4 371313372,0.490943568|C,1.5753749024,-0.6932699017,-0.2324935254|H,-0. 394045773,-2.5174615189,0.3797396267|H,2.0767363273,-1.2358118184,0.56 39247494|H,1.4692737206,-1.2367082881,-1.164615066|C,-0.4454571884,1.4 371974388,0.4912477047|C,1.5753510173,0.6926984936,-0.2331244229|H,-0. 3926425691,2.5175189698,0.3802562978|H,1.4690417749,1.2351705819,-1.16 58107664|H,2.0770699603,1.236013645,0.5625482798|H,-0.1218112531,1.068 4985839,1.4578995019|H,-0.1226209559,-1.0688085799,1.4576976831||Versi on=IA32W-G03RevE.01|State=1-A|HF=-234.5438965|RMSD=7.494e-009|RMSF=1.2 29e-005|Thermal=0.|Dipole=0.155153,0.0000845,0.0019561|PG=C01 [X(C6H10 )]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 14 minutes 24.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 15:24:36 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part3\DAA_TS1_FreezeCoord3DFT.chk Charge = 0 Multiplicity = 1 C,0,-1.3248750537,-0.7031603708,-0.2852818919 C,0,-1.3244984828,0.7039767954,-0.2850317645 H,0,-1.8755630242,-1.2126387115,-1.0747619409 H,0,-1.874987796,1.2140710182,-1.0742480334 C,0,-0.4464536065,-1.4371313372,0.490943568 C,0,1.5753749024,-0.6932699017,-0.2324935254 H,0,-0.394045773,-2.5174615189,0.3797396267 H,0,2.0767363273,-1.2358118184,0.5639247494 H,0,1.4692737206,-1.2367082881,-1.164615066 C,0,-0.4454571884,1.4371974388,0.4912477047 C,0,1.5753510173,0.6926984936,-0.2331244229 H,0,-0.3926425691,2.5175189698,0.3802562978 H,0,1.4690417749,1.2351705819,-1.1658107664 H,0,2.0770699603,1.236013645,0.5625482798 H,0,-0.1218112531,1.0684985839,1.4578995019 H,0,-0.1226209559,-1.0688085799,1.4576976831 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.9007 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.3831 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.9003 calculate D2E/DX2 analytically ! ! R8 R(5,6) 2.2725 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(5,8) 2.5323 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.5399 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.084 calculate D2E/DX2 analytically ! ! R13 R(6,7) 2.7534 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0863 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.386 calculate D2E/DX2 analytically ! ! R17 R(6,16) 2.4251 calculate D2E/DX2 analytically ! ! R18 R(10,11) 2.2721 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0873 calculate D2E/DX2 analytically ! ! R20 R(10,13) 2.5401 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.5315 calculate D2E/DX2 analytically ! ! R22 R(10,15) 1.084 calculate D2E/DX2 analytically ! ! R23 R(11,12) 2.753 calculate D2E/DX2 analytically ! ! R24 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R25 R(11,14) 1.0863 calculate D2E/DX2 analytically ! ! R26 R(11,15) 2.4251 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.909 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.0335 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.668 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 117.9115 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 122.0326 calculate D2E/DX2 analytically ! ! A6 A(4,2,10) 118.6647 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 120.0327 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 120.6595 calculate D2E/DX2 analytically ! ! A9 A(7,5,16) 114.4816 calculate D2E/DX2 analytically ! ! A10 A(8,6,9) 115.1607 calculate D2E/DX2 analytically ! ! A11 A(8,6,11) 119.9863 calculate D2E/DX2 analytically ! ! A12 A(9,6,11) 120.0565 calculate D2E/DX2 analytically ! ! A13 A(2,10,12) 120.0206 calculate D2E/DX2 analytically ! ! A14 A(2,10,15) 120.6599 calculate D2E/DX2 analytically ! ! A15 A(12,10,15) 114.4858 calculate D2E/DX2 analytically ! ! A16 A(6,11,13) 120.0488 calculate D2E/DX2 analytically ! ! A17 A(6,11,14) 119.988 calculate D2E/DX2 analytically ! ! A18 A(13,11,14) 115.1601 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0064 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) -166.3427 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 166.364 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 0.0149 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) -172.7936 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,16) 33.159 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,7) -6.5356 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,16) -160.583 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,12) 172.793 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,15) -33.1777 calculate D2E/DX2 analytically ! ! D11 D(4,2,10,12) 6.5427 calculate D2E/DX2 analytically ! ! D12 D(4,2,10,15) 160.572 calculate D2E/DX2 analytically ! ! D13 D(8,6,11,13) 154.305 calculate D2E/DX2 analytically ! ! D14 D(8,6,11,14) 0.0275 calculate D2E/DX2 analytically ! ! D15 D(9,6,11,13) 0.011 calculate D2E/DX2 analytically ! ! D16 D(9,6,11,14) -154.2664 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 -1.324875 -0.703160 -0.285282 2 6 0 -1.324498 0.703977 -0.285032 3 1 0 -1.875563 -1.212639 -1.074762 4 1 0 -1.874988 1.214071 -1.074248 5 6 0 -0.446454 -1.437131 0.490944 6 6 0 1.575375 -0.693270 -0.232494 7 1 0 -0.394046 -2.517462 0.379740 8 1 0 2.076736 -1.235812 0.563925 9 1 0 1.469274 -1.236708 -1.164615 10 6 0 -0.445457 1.437197 0.491248 11 6 0 1.575351 0.692698 -0.233124 12 1 0 -0.392643 2.517519 0.380256 13 1 0 1.469042 1.235171 -1.165811 14 1 0 2.077070 1.236014 0.562548 15 1 0 -0.121811 1.068499 1.457900 16 1 0 -0.122621 -1.068809 1.457698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407137 0.000000 3 H 1.089084 2.144938 0.000000 4 H 2.144963 1.089081 2.426710 0.000000 5 C 1.383063 2.440788 2.131709 3.394025 0.000000 6 C 2.900747 3.219367 3.590005 4.031315 2.272550 7 H 2.144851 3.418381 2.452148 4.269848 1.087302 8 H 3.546242 4.006483 4.278610 4.929671 2.532261 9 H 2.977443 3.513558 3.346130 4.147116 2.539893 10 C 2.440800 1.383089 3.393998 2.131694 2.874329 11 C 3.219077 2.900336 4.030815 3.589451 3.024590 12 H 3.418300 2.144737 4.269685 2.451919 3.956565 13 H 3.512610 2.976879 4.145653 3.345349 3.681733 14 H 4.006550 3.545719 4.929502 4.277656 3.676820 15 H 2.761308 2.148754 3.833224 3.083276 2.705287 16 H 2.148742 2.761229 3.083317 3.833155 1.084040 6 7 8 9 10 6 C 0.000000 7 H 2.753384 0.000000 8 H 1.086277 2.789501 0.000000 9 H 1.084174 2.738123 1.832174 0.000000 10 C 3.024311 3.956565 3.675829 3.682098 0.000000 11 C 1.385969 3.815659 2.146119 2.145120 2.272149 12 H 3.815458 5.034981 4.496561 4.466272 1.087292 13 H 2.145057 4.465654 3.076854 2.471879 2.540072 14 H 2.146142 4.497600 2.471826 3.076827 2.531541 15 H 2.973499 3.754417 3.307967 3.837071 1.084021 16 H 2.425070 1.825996 2.379893 3.072270 2.705238 11 12 13 14 15 11 C 0.000000 12 H 2.753035 0.000000 13 H 1.084196 2.738724 0.000000 14 H 1.086282 2.788363 1.832191 0.000000 15 H 2.425108 1.826013 3.072857 2.380083 0.000000 16 H 2.974037 3.754402 3.837253 3.309401 2.137307 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 1.323085 0.703324 -0.289922 2 6 0 1.322847 -0.703814 -0.289657 3 1 0 1.870959 1.212847 -1.081329 4 1 0 1.870622 -1.213862 -1.080789 5 6 0 0.447313 1.437217 0.489363 6 6 0 -1.576961 0.693151 -0.226991 7 1 0 0.394411 2.517541 0.378332 8 1 0 -2.075587 1.235652 0.571171 9 1 0 -1.474174 1.236590 -1.159483 10 6 0 0.446597 -1.437112 0.489699 11 6 0 -1.576804 -0.692817 -0.227608 12 1 0 0.393500 -2.517440 0.378904 13 1 0 -1.473705 -1.235289 -1.160655 14 1 0 -2.075685 -1.236173 0.569820 15 1 0 0.126298 -1.068435 1.457474 16 1 0 0.126899 1.068873 1.457248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406952 3.4573415 2.2551096 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9748024235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part3\DAA_TS1_FreezeCoord3DFT.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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.543896523 A.U. after 1 cycles Convg = 0.5086D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 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. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71078 -0.61715 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48497 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40127 -0.39987 -0.36126 -0.35004 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22106 -0.21897 Alpha virt. eigenvalues -- -0.00861 0.01957 0.09611 0.10980 0.12509 Alpha virt. eigenvalues -- 0.14390 0.14672 0.15217 0.17258 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23970 0.25001 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36492 0.43178 0.46599 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55562 0.57717 0.58425 0.61578 0.62707 Alpha virt. eigenvalues -- 0.64309 0.65789 0.67235 0.67545 0.73021 Alpha virt. eigenvalues -- 0.74531 0.82096 0.85457 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89383 0.93856 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00750 1.05953 1.07019 Alpha virt. eigenvalues -- 1.11166 1.16087 1.23212 1.28860 1.38665 Alpha virt. eigenvalues -- 1.39800 1.49547 1.52972 1.60926 1.61222 Alpha virt. eigenvalues -- 1.73965 1.76526 1.82979 1.92160 1.93226 Alpha virt. eigenvalues -- 1.96085 1.97567 1.99297 2.03556 2.05343 Alpha virt. eigenvalues -- 2.09032 2.13049 2.19530 2.19763 2.25195 Alpha virt. eigenvalues -- 2.27793 2.27833 2.43193 2.52853 2.57667 Alpha virt. eigenvalues -- 2.60457 2.60929 2.67137 2.70070 2.87020 Alpha virt. eigenvalues -- 3.05005 4.12011 4.22896 4.27927 4.28731 Alpha virt. eigenvalues -- 4.43248 4.53697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789028 0.546391 0.369508 -0.045299 0.564554 -0.013572 2 C 0.546391 4.789123 -0.045306 0.369507 -0.043051 -0.022204 3 H 0.369508 -0.045306 0.617452 -0.008007 -0.059616 0.000602 4 H -0.045299 0.369507 -0.008007 0.617450 0.006654 -0.000100 5 C 0.564554 -0.043051 -0.059616 0.006654 5.097607 0.090581 6 C -0.013572 -0.022204 0.000602 -0.000100 0.090581 5.022925 7 H -0.026899 0.005468 -0.007311 -0.000159 0.362276 -0.004596 8 H 0.000310 0.000523 -0.000044 0.000006 -0.008615 0.376828 9 H -0.002514 0.000448 0.000398 -0.000006 -0.006995 0.382183 10 C -0.043060 0.564531 0.006654 -0.059616 -0.030622 -0.014188 11 C -0.022203 -0.013597 -0.000100 0.000601 -0.014176 0.570322 12 H 0.005470 -0.026907 -0.000159 -0.007314 0.000390 0.000938 13 H 0.000449 -0.002510 -0.000006 0.000400 0.000599 -0.034307 14 H 0.000523 0.000308 0.000006 -0.000044 0.000869 -0.038174 15 H -0.013389 -0.029608 -0.000012 0.005451 0.005832 -0.006333 16 H -0.029609 -0.013391 0.005451 -0.000012 0.370659 -0.013412 7 8 9 10 11 12 1 C -0.026899 0.000310 -0.002514 -0.043060 -0.022203 0.005470 2 C 0.005468 0.000523 0.000448 0.564531 -0.013597 -0.026907 3 H -0.007311 -0.000044 0.000398 0.006654 -0.000100 -0.000159 4 H -0.000159 0.000006 -0.000006 -0.059616 0.000601 -0.007314 5 C 0.362276 -0.008615 -0.006995 -0.030622 -0.014176 0.000390 6 C -0.004596 0.376828 0.382183 -0.014188 0.570322 0.000938 7 H 0.573357 0.000387 -0.000780 0.000390 0.000937 -0.000007 8 H 0.000387 0.570639 -0.042368 0.000866 -0.038182 -0.000025 9 H -0.000780 -0.042368 0.553305 0.000601 -0.034301 -0.000024 10 C 0.000390 0.000866 0.000601 5.097601 0.090641 0.362268 11 C 0.000937 -0.038182 -0.034301 0.090641 5.022871 -0.004599 12 H -0.000007 -0.000025 -0.000024 0.362268 -0.004599 0.573372 13 H -0.000023 0.004828 -0.007938 -0.007006 0.382172 -0.000780 14 H -0.000025 -0.008120 0.004826 -0.008634 0.376828 0.000387 15 H -0.000092 0.000434 -0.000001 0.370665 -0.013431 -0.043175 16 H -0.043180 -0.002762 0.000915 0.005833 -0.006324 -0.000092 13 14 15 16 1 C 0.000449 0.000523 -0.013389 -0.029609 2 C -0.002510 0.000308 -0.029608 -0.013391 3 H -0.000006 0.000006 -0.000012 0.005451 4 H 0.000400 -0.000044 0.005451 -0.000012 5 C 0.000599 0.000869 0.005832 0.370659 6 C -0.034307 -0.038174 -0.006333 -0.013412 7 H -0.000023 -0.000025 -0.000092 -0.043180 8 H 0.004828 -0.008120 0.000434 -0.002762 9 H -0.007938 0.004826 -0.000001 0.000915 10 C -0.007006 -0.008634 0.370665 0.005833 11 C 0.382172 0.376828 -0.013431 -0.006324 12 H -0.000780 0.000387 -0.043175 -0.000092 13 H 0.553340 -0.042363 0.000918 -0.000001 14 H -0.042363 0.570612 -0.002766 0.000431 15 H 0.000918 -0.002766 0.564550 0.005131 16 H -0.000001 0.000431 0.005131 0.564549 Mulliken atomic charges: 1 1 C -0.079688 2 C -0.079725 3 H 0.120491 4 H 0.120490 5 C -0.336947 6 C -0.297493 7 H 0.140256 8 H 0.145295 9 H 0.152249 10 C -0.336925 11 C -0.297459 12 H 0.140255 13 H 0.152228 14 H 0.145337 15 H 0.155824 16 H 0.155812 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.040803 2 C 0.040765 3 H 0.000000 4 H 0.000000 5 C -0.040879 6 C 0.000051 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.040846 11 C 0.000106 12 H 0.000000 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 -0.060548 2 C -0.060628 3 H 0.005078 4 H 0.005081 5 C 0.066989 6 C -0.008380 7 H 0.002048 8 H 0.004297 9 H -0.005071 10 C 0.067060 11 C -0.008241 12 H 0.002041 13 H -0.005149 14 H 0.004360 15 H -0.004480 16 H -0.004456 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055471 2 C -0.055547 3 H 0.000000 4 H 0.000000 5 C 0.064581 6 C -0.009153 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.064621 11 C -0.009030 12 H 0.000000 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): = 615.2268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= -0.0003 Z= 0.0064 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6372 YY= -35.6286 ZZ= -36.6988 XY= 0.0005 XZ= -2.5890 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9823 YY= 2.0263 ZZ= 0.9560 XY= 0.0005 XZ= -2.5890 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6413 YYY= 0.0004 ZZZ= 0.1721 XYY= -1.1185 XXY= -0.0027 XXZ= -1.8813 XZZ= -1.1873 YZZ= 0.0009 YYZ= -1.1650 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2800 YYYY= -313.5960 ZZZZ= -102.5810 XXXY= 0.0034 XXXZ= -16.8129 YYYX= 0.0019 YYYZ= -0.0038 ZZZX= -2.7261 ZZZY= 0.0024 XXYY= -122.3019 XXZZ= -82.8274 YYZZ= -71.9589 XXYZ= -0.0006 YYXZ= -4.1441 ZZXY= -0.0010 N-N= 2.239748024235D+02 E-N=-9.900739430607D+02 KE= 2.321594771682D+02 Exact polarizability: 76.087 -0.001 80.747 -6.784 0.001 50.529 Approx polarizability: 130.610 -0.007 137.840 -12.367 0.005 74.223 Full mass-weighted force constant matrix: Low frequencies --- -525.0078 -5.7270 -0.0010 -0.0003 0.0001 9.8198 Low frequencies --- 19.8796 135.8166 203.7727 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9385403 3.0773060 0.8392662 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 -- -525.0075 135.7606 203.7599 Red. masses -- 8.2393 2.1662 3.9510 Frc consts -- 1.3380 0.0235 0.0966 IR Inten -- 5.7875 0.7222 0.9942 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.02 -0.02 0.02 0.04 0.10 0.05 0.06 2 6 0.01 -0.07 0.02 0.02 0.02 -0.04 -0.10 0.05 -0.06 3 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 0.20 0.04 0.13 4 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 -0.20 0.04 -0.13 5 6 0.36 0.12 0.11 -0.09 -0.06 0.05 0.22 0.12 0.11 6 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 -0.06 -0.16 -0.12 7 1 0.24 0.10 0.06 -0.10 -0.06 0.13 0.31 0.13 0.15 8 1 0.09 0.05 0.06 0.06 0.29 -0.35 -0.04 -0.02 -0.21 9 1 0.13 0.04 0.02 0.21 -0.20 -0.29 0.08 -0.29 -0.18 10 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 -0.22 0.12 -0.11 11 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 0.06 -0.16 0.12 12 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 -0.31 0.13 -0.15 13 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 -0.08 -0.29 0.18 14 1 0.09 -0.05 0.06 -0.06 0.29 0.35 0.04 -0.02 0.21 15 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 0.07 -0.01 16 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 0.07 0.01 4 5 6 A A A Frequencies -- 284.4607 377.0820 404.6561 Red. masses -- 2.7208 2.5721 2.8935 Frc consts -- 0.1297 0.2155 0.2792 IR Inten -- 0.3286 0.1094 2.3282 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 2 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 3 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 4 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 5 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.02 6 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 7 1 -0.03 0.03 -0.28 0.06 0.20 -0.33 -0.12 0.02 -0.07 8 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.07 9 1 -0.27 -0.01 0.05 0.11 -0.01 0.01 0.35 -0.08 0.09 10 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 11 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 12 1 -0.03 -0.03 -0.28 0.06 -0.20 -0.33 0.12 0.02 0.07 13 1 -0.27 0.01 0.05 0.11 0.01 0.01 -0.35 -0.08 -0.09 14 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 15 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 16 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.29 0.09 0.13 7 8 9 A A A Frequencies -- 490.4501 591.2045 623.9832 Red. masses -- 2.5091 2.0015 1.0936 Frc consts -- 0.3556 0.4122 0.2509 IR Inten -- 0.6229 0.0137 1.6066 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 0.10 0.11 -0.11 0.02 0.00 -0.01 2 6 -0.14 0.00 -0.14 -0.10 0.11 0.11 0.02 0.00 -0.01 3 1 0.40 0.04 0.34 0.21 0.02 -0.10 0.04 0.01 0.00 4 1 -0.40 0.04 -0.34 -0.21 0.02 0.10 0.04 -0.01 0.00 5 6 -0.08 0.02 -0.09 0.03 -0.07 -0.06 0.00 0.00 -0.02 6 6 0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 0.05 7 1 0.06 0.03 -0.09 -0.12 -0.04 0.33 -0.02 -0.01 -0.06 8 1 0.08 -0.06 0.07 0.02 -0.01 0.02 -0.44 0.06 -0.24 9 1 0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 0.07 10 6 0.08 0.02 0.09 -0.03 -0.07 0.06 0.00 0.00 -0.02 11 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 0.05 12 1 -0.06 0.03 0.09 0.12 -0.04 -0.33 -0.02 0.01 -0.06 13 1 -0.03 0.00 -0.06 0.03 0.00 0.00 0.47 0.06 0.07 14 1 -0.08 -0.06 -0.07 -0.02 -0.01 -0.02 -0.44 -0.06 -0.24 15 1 0.31 0.09 0.14 -0.08 -0.48 0.21 0.02 -0.02 0.00 16 1 -0.31 0.09 -0.14 0.08 -0.48 -0.21 0.02 0.03 0.00 10 11 12 A A A Frequencies -- 696.7928 782.4310 815.1558 Red. masses -- 1.2074 1.5040 1.1180 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2159 0.5089 0.1684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 0.03 0.06 -0.02 0.03 0.01 2 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 3 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.01 4 1 0.37 -0.05 0.29 0.12 -0.02 0.14 -0.03 -0.02 0.01 5 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.02 6 6 0.02 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 7 1 0.32 0.09 0.28 -0.42 -0.10 -0.31 -0.27 -0.04 -0.06 8 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 0.34 0.14 0.09 9 1 0.02 0.00 0.01 -0.02 -0.01 -0.03 0.33 -0.05 0.06 10 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.03 11 6 0.02 0.00 0.02 0.04 0.01 0.01 0.02 0.04 0.02 12 1 0.32 -0.09 0.28 0.42 -0.10 0.31 -0.27 0.04 -0.06 13 1 0.02 0.00 0.01 0.02 -0.01 0.03 0.33 0.05 0.06 14 1 -0.02 0.01 0.00 0.10 0.01 0.05 0.34 -0.14 0.09 15 1 -0.19 0.11 -0.14 -0.30 0.13 -0.19 -0.31 0.15 -0.19 16 1 -0.19 -0.11 -0.14 0.30 0.13 0.19 -0.31 -0.15 -0.19 13 14 15 A A A Frequencies -- 855.2698 910.2986 951.5867 Red. masses -- 1.0297 1.1533 1.3752 Frc consts -- 0.4438 0.5631 0.7337 IR Inten -- 0.2461 13.8132 17.0702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 2 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 3 1 0.00 -0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 4 1 0.00 0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 5 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 6 6 -0.01 0.01 0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 7 1 0.08 0.01 0.03 -0.27 -0.04 -0.16 -0.08 0.13 0.42 8 1 0.12 0.43 -0.18 0.34 0.11 0.14 -0.14 -0.04 -0.05 9 1 -0.08 -0.43 -0.25 0.36 0.12 0.11 -0.09 -0.04 -0.03 10 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 11 6 -0.01 -0.01 0.02 0.07 -0.01 0.02 0.02 -0.01 0.01 12 1 0.08 -0.01 0.03 0.27 -0.04 0.16 -0.08 -0.13 0.42 13 1 -0.08 0.43 -0.25 -0.36 0.12 -0.11 -0.09 0.04 -0.03 14 1 0.12 -0.43 -0.18 -0.34 0.11 -0.14 -0.14 0.04 -0.05 15 1 0.07 -0.03 0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 16 1 0.07 0.03 0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.4681 984.5714 992.3890 Red. masses -- 1.2877 1.3173 1.1331 Frc consts -- 0.7160 0.7524 0.6575 IR Inten -- 0.1525 2.8338 1.9955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 -0.01 2 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 0.01 3 1 -0.30 -0.07 -0.16 0.25 0.04 0.19 0.12 -0.01 0.06 4 1 -0.30 0.07 -0.16 -0.25 0.04 -0.19 -0.12 -0.01 -0.06 5 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 6 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 0.00 0.04 7 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.14 0.01 0.05 8 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 -0.30 0.06 -0.16 9 1 0.11 0.04 0.05 -0.06 -0.07 -0.03 0.53 0.00 0.11 10 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 11 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 0.00 -0.04 12 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.15 0.01 -0.05 13 1 0.10 -0.04 0.04 0.06 -0.07 0.03 -0.53 0.00 -0.11 14 1 0.05 -0.01 0.03 0.39 -0.07 0.17 0.29 0.05 0.16 15 1 -0.20 -0.07 -0.07 0.22 -0.02 0.07 -0.19 0.05 -0.08 16 1 -0.20 0.07 -0.07 -0.22 -0.02 -0.07 0.19 0.05 0.08 19 20 21 A A A Frequencies -- 1010.9451 1016.7957 1110.3452 Red. masses -- 1.1861 1.1254 1.6499 Frc consts -- 0.7142 0.6855 1.1984 IR Inten -- 27.8504 5.3536 1.4945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.04 -0.01 0.04 0.08 0.10 -0.07 2 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.04 0.08 -0.10 -0.07 3 1 -0.08 0.07 -0.01 -0.39 -0.08 -0.31 -0.16 0.55 0.04 4 1 -0.08 -0.07 -0.01 0.39 -0.08 0.31 -0.16 -0.55 0.04 5 6 0.06 -0.02 0.03 0.02 0.02 0.00 -0.07 0.03 0.05 6 6 0.05 0.00 0.02 0.02 0.00 0.03 -0.01 0.01 0.00 7 1 -0.09 -0.06 -0.19 0.01 0.03 0.08 0.15 0.05 0.01 8 1 -0.28 -0.09 -0.11 -0.22 -0.02 -0.10 0.08 0.04 0.03 9 1 -0.30 -0.13 -0.09 0.13 -0.02 0.03 0.05 0.04 0.02 10 6 0.06 0.02 0.03 -0.02 0.02 0.00 -0.07 -0.03 0.05 11 6 0.05 0.00 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.00 12 1 -0.09 0.06 -0.19 -0.01 0.03 -0.08 0.15 -0.05 0.02 13 1 -0.30 0.13 -0.09 -0.13 -0.02 -0.03 0.05 -0.04 0.02 14 1 -0.28 0.09 -0.11 0.22 -0.03 0.10 0.08 -0.04 0.03 15 1 -0.45 -0.02 -0.13 0.34 -0.11 0.18 -0.18 -0.25 0.10 16 1 -0.45 0.02 -0.13 -0.34 -0.11 -0.18 -0.18 0.25 0.10 22 23 24 A A A Frequencies -- 1114.5862 1255.4562 1260.5185 Red. masses -- 1.5296 1.4109 1.7927 Frc consts -- 1.1196 1.3102 1.6783 IR Inten -- 0.4970 0.0408 0.1188 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 2 6 -0.02 0.08 0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 3 1 -0.12 0.32 0.02 -0.06 0.10 0.05 0.09 -0.26 -0.15 4 1 0.12 0.32 -0.02 0.06 0.09 -0.05 0.09 0.26 -0.15 5 6 0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 6 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 0.00 7 1 0.38 -0.13 -0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 8 1 -0.01 -0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 9 1 -0.01 0.00 0.00 -0.09 -0.45 -0.15 0.00 0.37 0.10 10 6 -0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 11 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 -0.01 12 1 -0.38 -0.13 0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 13 1 0.01 0.00 0.00 0.09 -0.44 0.15 0.00 -0.37 0.10 14 1 0.01 -0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 15 1 0.22 0.21 -0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 16 1 -0.22 0.21 0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 25 26 27 A A A Frequencies -- 1281.3304 1326.9135 1454.9611 Red. masses -- 1.4708 1.5033 1.2177 Frc consts -- 1.4228 1.5595 1.5188 IR Inten -- 0.2769 1.5195 0.8186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 -0.05 0.06 0.06 2 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 0.05 0.06 -0.06 3 1 -0.23 0.42 0.24 -0.21 0.41 0.22 0.11 -0.34 -0.09 4 1 0.23 0.42 -0.24 -0.21 -0.41 0.22 -0.11 -0.34 0.09 5 6 0.06 0.00 -0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 6 6 0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 7 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.08 0.20 -0.05 -0.40 8 1 -0.08 -0.12 0.00 -0.05 0.20 -0.09 -0.01 0.00 0.00 9 1 0.02 0.09 0.03 -0.08 0.21 0.05 -0.01 0.00 0.00 10 6 -0.06 0.00 0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 11 6 -0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 12 1 0.05 -0.01 0.04 -0.03 0.02 -0.08 -0.20 -0.05 0.40 13 1 -0.02 0.09 -0.03 -0.08 -0.21 0.05 0.01 0.00 0.00 14 1 0.08 -0.12 0.00 -0.05 -0.20 -0.09 0.01 0.00 0.00 15 1 -0.25 -0.27 0.14 0.19 0.23 -0.12 -0.10 -0.36 0.10 16 1 0.25 -0.27 -0.14 0.19 -0.23 -0.12 0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.4550 1514.3820 1567.9546 Red. masses -- 1.1082 1.6323 1.4342 Frc consts -- 1.4544 2.2055 2.0774 IR Inten -- 1.1759 6.8550 2.5634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.16 0.01 0.02 -0.05 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.16 0.01 0.02 0.05 -0.02 3 1 0.00 -0.01 0.00 0.15 -0.22 -0.13 -0.04 0.06 0.01 4 1 0.00 -0.01 0.00 0.15 0.22 -0.13 -0.04 -0.06 0.01 5 6 0.00 0.00 0.00 -0.03 -0.01 0.04 -0.03 0.05 0.04 6 6 -0.01 0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 -0.01 7 1 0.00 0.00 0.00 0.27 -0.05 -0.41 0.10 0.02 -0.25 8 1 0.02 -0.38 0.31 -0.03 0.11 -0.10 0.03 -0.27 0.27 9 1 0.19 -0.40 -0.24 -0.09 0.11 0.06 0.18 -0.27 -0.20 10 6 0.00 0.00 0.00 -0.03 0.01 0.04 -0.03 -0.05 0.04 11 6 0.01 0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 -0.01 12 1 0.00 0.00 0.00 0.27 0.05 -0.41 0.10 -0.02 -0.26 13 1 -0.19 -0.40 0.24 -0.09 -0.11 0.06 0.18 0.27 -0.20 14 1 -0.02 -0.38 -0.31 -0.03 -0.11 -0.10 0.03 0.27 0.27 15 1 0.01 0.00 0.00 0.08 0.30 -0.05 0.03 0.32 -0.09 16 1 -0.01 0.00 0.00 0.08 -0.30 -0.05 0.03 -0.32 -0.09 31 32 33 A A A Frequencies -- 1613.4792 1617.2222 3152.9046 Red. masses -- 2.4797 2.3646 1.0815 Frc consts -- 3.8034 3.6437 6.3346 IR Inten -- 1.3549 0.6243 4.0126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.16 0.04 -0.11 0.10 0.11 0.03 0.03 -0.04 2 6 -0.06 -0.16 0.04 0.11 0.10 -0.11 -0.03 0.03 0.04 3 1 0.10 -0.14 -0.05 0.09 -0.37 -0.04 -0.34 -0.31 0.49 4 1 0.10 0.15 -0.05 -0.09 -0.37 0.04 0.34 -0.31 -0.49 5 6 0.06 -0.08 -0.06 0.10 -0.10 -0.10 0.00 -0.01 0.00 6 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.06 0.21 -0.16 -0.08 0.33 -0.01 0.20 -0.02 8 1 -0.04 -0.21 0.23 -0.01 0.00 -0.01 0.02 -0.02 -0.03 9 1 0.11 -0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 10 6 0.06 0.09 -0.06 -0.10 -0.10 0.10 0.00 -0.01 0.00 11 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 0.07 0.22 0.16 -0.08 -0.33 0.01 0.19 0.02 13 1 0.11 0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 14 1 -0.04 0.21 0.23 0.01 0.00 0.01 -0.02 -0.02 0.03 15 1 -0.06 -0.36 0.07 0.06 0.38 -0.03 0.02 -0.03 -0.06 16 1 -0.06 0.36 0.07 -0.06 0.39 0.03 -0.02 -0.03 0.06 34 35 36 A A A Frequencies -- 3162.2900 3163.2365 3170.4980 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2067 6.2760 6.2879 IR Inten -- 2.9893 23.1995 26.8968 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 2 6 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 3 1 -0.05 -0.05 0.07 -0.19 -0.18 0.27 0.09 0.08 -0.12 4 1 0.05 -0.05 -0.08 -0.19 0.18 0.28 -0.08 0.07 0.12 5 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 6 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 7 1 0.01 -0.15 0.02 -0.02 0.48 -0.06 -0.02 0.50 -0.06 8 1 -0.24 0.26 0.41 0.03 -0.04 -0.06 -0.08 0.09 0.13 9 1 0.05 0.18 -0.33 -0.01 -0.03 0.05 0.02 0.07 -0.12 10 6 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 11 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 1 -0.01 -0.14 -0.02 -0.02 -0.48 -0.06 0.02 0.51 0.06 13 1 -0.05 0.19 0.34 -0.01 0.03 0.05 -0.02 0.07 0.13 14 1 0.24 0.27 -0.41 0.04 0.04 -0.06 0.08 0.09 -0.14 15 1 -0.04 0.05 0.13 -0.10 0.12 0.29 0.12 -0.15 -0.35 16 1 0.05 0.05 -0.13 -0.10 -0.13 0.29 -0.12 -0.15 0.35 37 38 39 A A A Frequencies -- 3174.5169 3177.5749 3239.1534 Red. masses -- 1.0665 1.0831 1.1144 Frc consts -- 6.3326 6.4432 6.8888 IR Inten -- 10.6348 7.6125 1.0774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 0.10 0.09 -0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 4 1 0.10 -0.09 -0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 5 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 6 6 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 7 1 0.00 -0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.02 8 1 0.24 -0.26 -0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 9 1 -0.05 -0.20 0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 10 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 11 6 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 12 1 0.00 0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.01 13 1 -0.05 0.20 0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 14 1 0.24 0.26 -0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 15 1 -0.01 0.02 0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 16 1 -0.01 -0.01 0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 40 41 42 A A A Frequencies -- 3244.7441 3247.2193 3263.5043 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9128 6.9211 7.0078 IR Inten -- 8.1927 15.9490 22.2552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.04 -0.06 0.03 0.03 -0.05 0.00 0.00 -0.01 4 1 0.04 -0.04 -0.06 -0.03 0.03 0.05 0.00 0.00 -0.01 5 6 -0.01 -0.05 0.05 -0.01 -0.05 0.04 0.00 -0.01 0.01 6 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.07 7 1 -0.03 0.44 -0.04 -0.02 0.37 -0.03 0.00 0.05 0.00 8 1 -0.01 0.01 0.02 0.07 -0.08 -0.12 0.19 -0.22 -0.31 9 1 -0.01 -0.04 0.06 0.02 0.10 -0.17 0.06 0.28 -0.48 10 6 -0.01 0.05 0.04 0.01 -0.05 -0.04 0.00 0.01 0.01 11 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.01 0.07 12 1 -0.02 -0.41 -0.04 0.02 0.40 0.04 0.00 -0.05 0.00 13 1 -0.01 0.04 0.07 -0.02 0.10 0.17 0.06 -0.28 -0.47 14 1 -0.02 -0.02 0.03 -0.07 -0.08 0.12 0.19 0.22 -0.31 15 1 0.17 -0.18 -0.47 -0.17 0.19 0.48 0.02 -0.02 -0.06 16 1 0.18 0.19 -0.50 0.16 0.18 -0.45 0.02 0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 415.77239 522.00258 800.28981 X 0.99977 0.00001 -0.02152 Y -0.00001 1.00000 0.00001 Z 0.02152 -0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16593 0.10823 Rotational constants (GHZ): 4.34070 3.45734 2.25511 1 imaginary frequencies ignored. Zero-point vibrational energy 369073.7 (Joules/Mol) 88.21074 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.33 293.16 409.27 542.54 582.21 (Kelvin) 705.65 850.61 897.77 1002.53 1125.74 1172.83 1230.54 1309.72 1369.12 1397.72 1416.58 1427.82 1454.52 1462.94 1597.54 1603.64 1806.32 1813.60 1843.55 1909.13 2093.36 2147.31 2178.86 2255.93 2321.43 2326.82 4536.32 4549.82 4551.19 4561.63 4567.42 4571.82 4660.41 4668.46 4672.02 4695.45 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432891 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.804 77.724 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.843 11.940 Vibration 1 0.614 1.918 2.863 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.873194D-51 -51.058889 -117.567437 Total V=0 0.398065D+14 13.599954 31.315052 Vib (Bot) 0.200253D-63 -63.698421 -146.671034 Vib (Bot) 1 0.149944D+01 0.175929 0.405092 Vib (Bot) 2 0.977162D+00 -0.010034 -0.023103 Vib (Bot) 3 0.674282D+00 -0.171159 -0.394108 Vib (Bot) 4 0.480462D+00 -0.318341 -0.733007 Vib (Bot) 5 0.438958D+00 -0.357577 -0.823353 Vib (Bot) 6 0.337936D+00 -0.471165 -1.084898 Vib (Bot) 7 0.254851D+00 -0.593714 -1.367077 Vib (V=0) 0.912899D+01 0.960423 2.211455 Vib (V=0) 1 0.208061D+01 0.318190 0.732660 Vib (V=0) 2 0.159765D+01 0.203483 0.468537 Vib (V=0) 3 0.133944D+01 0.126923 0.292250 Vib (V=0) 4 0.119343D+01 0.076797 0.176831 Vib (V=0) 5 0.116534D+01 0.066454 0.153017 Vib (V=0) 6 0.110349D+01 0.042769 0.098478 Vib (V=0) 7 0.106120D+01 0.025799 0.059403 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149188D+06 5.173734 11.912963 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011535 -0.000041311 0.000007588 2 6 0.000025157 0.000036974 0.000008133 3 1 -0.000004963 -0.000005168 -0.000002455 4 1 -0.000003089 0.000000530 -0.000008609 5 6 0.000012405 0.000005651 0.000009919 6 6 -0.000017383 -0.000004905 0.000011477 7 1 -0.000013025 -0.000002895 -0.000004823 8 1 0.000003253 -0.000002668 0.000003676 9 1 -0.000004630 -0.000000764 -0.000012447 10 6 -0.000017940 -0.000007254 -0.000021004 11 6 -0.000010518 0.000011697 0.000008022 12 1 -0.000003192 0.000013490 0.000006148 13 1 -0.000005156 0.000002682 0.000001548 14 1 0.000003612 -0.000003248 0.000000164 15 1 0.000017942 -0.000009651 0.000001483 16 1 0.000005993 0.000006840 -0.000008817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041311 RMS 0.000012291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035103 RMS 0.000007742 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 --- -0.02047 0.00280 0.01563 0.01590 0.01843 Eigenvalues --- 0.01874 0.01900 0.01982 0.02056 0.02093 Eigenvalues --- 0.02193 0.02372 0.02570 0.02961 0.03128 Eigenvalues --- 0.07462 0.09656 0.10447 0.10789 0.10892 Eigenvalues --- 0.11332 0.11688 0.12840 0.13074 0.14129 Eigenvalues --- 0.15674 0.16848 0.19265 0.33960 0.34599 Eigenvalues --- 0.34808 0.35415 0.35498 0.35862 0.35886 Eigenvalues --- 0.36376 0.36746 0.37016 0.38627 0.48998 Eigenvalues --- 0.50040 0.518881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.07321 0.00070 -0.07651 0.20185 0.00070 R6 R7 R8 R9 R10 1 -0.07654 0.20187 0.39931 -0.01019 0.13593 R11 R12 R13 R14 R15 1 0.12154 -0.00651 0.26554 -0.00463 -0.00504 R16 R17 R18 R19 R20 1 -0.09723 0.10377 0.39946 -0.01019 0.12191 R21 R22 R23 R24 R25 1 0.13567 -0.00653 0.26564 -0.00506 -0.00462 R26 A1 A2 A3 A4 1 0.10394 -0.02558 0.03508 -0.00589 -0.02557 A5 A6 A7 A8 A9 1 0.03509 -0.00589 0.03950 0.04278 0.02148 A10 A11 A12 A13 A14 1 0.01586 0.04689 0.04337 0.03953 0.04281 A15 A16 A17 A18 D1 1 0.02153 0.04341 0.04693 0.01589 0.00001 D2 D3 D4 D5 D6 1 -0.01632 0.01632 -0.00001 0.06768 -0.20135 D7 D8 D9 D10 D11 1 0.08159 -0.18744 -0.06770 0.20136 -0.08163 D12 D13 D14 D15 D16 1 0.18743 0.27267 -0.00014 -0.00008 -0.27289 Angle between quadratic step and forces= 58.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051558 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65910 0.00004 0.00000 0.00010 0.00010 2.65920 R2 2.05807 0.00001 0.00000 0.00002 0.00002 2.05809 R3 2.61361 -0.00001 0.00000 -0.00002 -0.00002 2.61359 R4 5.48162 -0.00001 0.00000 -0.00065 -0.00065 5.48097 R5 2.05806 0.00001 0.00000 0.00002 0.00002 2.05809 R6 2.61366 -0.00001 0.00000 -0.00008 -0.00008 2.61358 R7 5.48084 0.00000 0.00000 0.00014 0.00014 5.48098 R8 4.29450 0.00000 0.00000 -0.00045 -0.00045 4.29404 R9 2.05470 0.00000 0.00000 0.00001 0.00001 2.05471 R10 4.78528 -0.00001 0.00000 -0.00060 -0.00060 4.78468 R11 4.79970 0.00000 0.00000 -0.00004 -0.00004 4.79966 R12 2.04854 0.00000 0.00000 -0.00002 -0.00002 2.04852 R13 5.20314 0.00001 0.00000 -0.00010 -0.00010 5.20304 R14 2.05277 0.00001 0.00000 0.00001 0.00001 2.05278 R15 2.04879 0.00001 0.00000 0.00003 0.00003 2.04882 R16 2.61910 0.00001 0.00000 0.00001 0.00001 2.61911 R17 4.58272 -0.00001 0.00000 -0.00040 -0.00040 4.58232 R18 4.29374 0.00000 0.00000 0.00032 0.00032 4.29406 R19 2.05468 0.00001 0.00000 0.00003 0.00003 2.05471 R20 4.80004 -0.00001 0.00000 -0.00037 -0.00037 4.79967 R21 4.78392 0.00001 0.00000 0.00078 0.00078 4.78470 R22 2.04850 0.00001 0.00000 0.00002 0.00002 2.04852 R23 5.20248 0.00000 0.00000 0.00057 0.00057 5.20305 R24 2.04883 0.00001 0.00000 -0.00001 -0.00001 2.04882 R25 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R26 4.58279 -0.00001 0.00000 -0.00046 -0.00046 4.58233 A1 2.05790 0.00001 0.00000 0.00003 0.00003 2.05793 A2 2.12989 -0.00001 0.00000 -0.00002 -0.00002 2.12987 A3 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A4 2.05794 0.00000 0.00000 -0.00002 -0.00002 2.05793 A5 2.12987 0.00000 0.00000 0.00000 0.00000 2.12987 A6 2.07109 0.00000 0.00000 0.00006 0.00006 2.07115 A7 2.09497 -0.00001 0.00000 -0.00012 -0.00012 2.09485 A8 2.10590 0.00000 0.00000 0.00002 0.00002 2.10592 A9 1.99808 0.00001 0.00000 0.00008 0.00008 1.99816 A10 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A11 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A12 2.09538 0.00000 0.00000 -0.00007 -0.00007 2.09531 A13 2.09476 0.00000 0.00000 0.00010 0.00010 2.09485 A14 2.10591 0.00000 0.00000 0.00001 0.00001 2.10592 A15 1.99815 0.00000 0.00000 0.00001 0.00001 1.99816 A16 2.09525 0.00000 0.00000 0.00006 0.00006 2.09531 A17 2.09419 0.00000 0.00000 -0.00003 -0.00003 2.09416 A18 2.00992 0.00000 0.00000 0.00003 0.00003 2.00995 D1 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D2 -2.90323 -0.00001 0.00000 -0.00031 -0.00031 -2.90353 D3 2.90360 0.00000 0.00000 -0.00007 -0.00007 2.90353 D4 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D5 -3.01582 0.00000 0.00000 -0.00022 -0.00022 -3.01604 D6 0.57873 0.00000 0.00000 -0.00019 -0.00019 0.57854 D7 -0.11407 0.00000 0.00000 -0.00018 -0.00018 -0.11424 D8 -2.80270 0.00000 0.00000 -0.00014 -0.00014 -2.80284 D9 3.01581 0.00001 0.00000 0.00023 0.00023 3.01604 D10 -0.57906 0.00001 0.00000 0.00052 0.00052 -0.57854 D11 0.11419 0.00000 0.00000 0.00005 0.00005 0.11424 D12 2.80251 0.00001 0.00000 0.00034 0.00034 2.80285 D13 2.69313 0.00000 0.00000 -0.00033 -0.00033 2.69280 D14 0.00048 -0.00001 0.00000 -0.00049 -0.00049 -0.00001 D15 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D16 -2.69246 0.00000 0.00000 -0.00036 -0.00036 -2.69281 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-3.082306D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,6) 2.9007 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,10) 1.3831 -DE/DX = 0.0 ! ! R7 R(2,11) 2.9003 -DE/DX = 0.0 ! ! R8 R(5,6) 2.2725 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0873 -DE/DX = 0.0 ! ! R10 R(5,8) 2.5323 -DE/DX = 0.0 ! ! R11 R(5,9) 2.5399 -DE/DX = 0.0 ! ! R12 R(5,16) 1.084 -DE/DX = 0.0 ! ! R13 R(6,7) 2.7534 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0863 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0842 -DE/DX = 0.0 ! ! R16 R(6,11) 1.386 -DE/DX = 0.0 ! ! R17 R(6,16) 2.4251 -DE/DX = 0.0 ! ! R18 R(10,11) 2.2721 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0873 -DE/DX = 0.0 ! ! R20 R(10,13) 2.5401 -DE/DX = 0.0 ! ! R21 R(10,14) 2.5315 -DE/DX = 0.0 ! ! R22 R(10,15) 1.084 -DE/DX = 0.0 ! ! R23 R(11,12) 2.753 -DE/DX = 0.0 ! ! R24 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R25 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R26 R(11,15) 2.4251 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.909 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.0335 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.668 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9115 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.0326 -DE/DX = 0.0 ! ! A6 A(4,2,10) 118.6647 -DE/DX = 0.0 ! ! A7 A(1,5,7) 120.0327 -DE/DX = 0.0 ! ! A8 A(1,5,16) 120.6595 -DE/DX = 0.0 ! ! A9 A(7,5,16) 114.4816 -DE/DX = 0.0 ! ! A10 A(8,6,9) 115.1607 -DE/DX = 0.0 ! ! A11 A(8,6,11) 119.9863 -DE/DX = 0.0 ! ! A12 A(9,6,11) 120.0565 -DE/DX = 0.0 ! ! A13 A(2,10,12) 120.0206 -DE/DX = 0.0 ! ! A14 A(2,10,15) 120.6599 -DE/DX = 0.0 ! ! A15 A(12,10,15) 114.4858 -DE/DX = 0.0 ! ! A16 A(6,11,13) 120.0488 -DE/DX = 0.0 ! ! A17 A(6,11,14) 119.988 -DE/DX = 0.0 ! ! A18 A(13,11,14) 115.1601 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0064 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -166.3427 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 166.364 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 0.0149 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -172.7936 -DE/DX = 0.0 ! ! D6 D(2,1,5,16) 33.159 -DE/DX = 0.0 ! ! D7 D(3,1,5,7) -6.5356 -DE/DX = 0.0 ! ! D8 D(3,1,5,16) -160.583 -DE/DX = 0.0 ! ! D9 D(1,2,10,12) 172.793 -DE/DX = 0.0 ! ! D10 D(1,2,10,15) -33.1777 -DE/DX = 0.0 ! ! D11 D(4,2,10,12) 6.5427 -DE/DX = 0.0 ! ! D12 D(4,2,10,15) 160.572 -DE/DX = 0.0 ! ! D13 D(8,6,11,13) 154.305 -DE/DX = 0.0 ! ! D14 D(8,6,11,14) 0.0275 -DE/DX = 0.0 ! ! D15 D(9,6,11,13) 0.011 -DE/DX = 0.0 ! ! D16 D(9,6,11,14) -154.2664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|23-Mar-2011|0||#N Geom= AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Title Card Required||0,1|C,-1.3248750537,-0.7031603708,-0.2852818919|C,-1.324498 4828,0.7039767954,-0.2850317645|H,-1.8755630242,-1.2126387115,-1.07476 19409|H,-1.874987796,1.2140710182,-1.0742480334|C,-0.4464536065,-1.437 1313372,0.490943568|C,1.5753749024,-0.6932699017,-0.2324935254|H,-0.39 4045773,-2.5174615189,0.3797396267|H,2.0767363273,-1.2358118184,0.5639 247494|H,1.4692737206,-1.2367082881,-1.164615066|C,-0.4454571884,1.437 1974388,0.4912477047|C,1.5753510173,0.6926984936,-0.2331244229|H,-0.39 26425691,2.5175189698,0.3802562978|H,1.4690417749,1.2351705819,-1.1658 107664|H,2.0770699603,1.236013645,0.5625482798|H,-0.1218112531,1.06849 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Kearns Job cpu time: 0 days 0 hours 9 minutes 40.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 15:34:16 2011.