Entering Link 1 = C:\G03W\l1.exe PID= 2008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.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, 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-G03RevC.01 3-Apr-2004 24-Oct-2012 ****************************************** %chk=C:\Users\user\Desktop\chair ts calc freeze 1 DFT.chk Default route: MaxDisk=2000MB -------------------------------------------------------- # opt=modredundant freq b3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 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; 1/14=-1,18=20/3(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; 1/14=-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 -0.40698 0.62791 0. H -0.95524 0.63906 0.92138 H 0.66516 0.64176 0.06149 C -1.05507 0.59675 -1.22763 C -0.40603 0.58093 -2.45505 H -2.13064 0.58403 -1.2278 H -0.95358 0.55682 -3.37661 H 0.66615 0.59244 -2.5162 C 0.72536 -1.32977 -0.15077 H 1.27124 -1.28175 0.77084 H -0.34064 -1.44519 -0.08952 C 1.36882 -1.24625 -1.3784 C 0.7225 -1.30151 -2.60611 H 2.43829 -1.13117 -1.37832 H 1.26622 -1.23229 -3.52765 H -0.34365 -1.41552 -2.66751 The following ModRedundant input section has been read: B 1 9 F B 5 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 estimate D2E/DX2 ! ! R2 R(1,3) 1.074 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,9) 2.2666 Frozen ! ! R5 R(1,11) 2.0761 estimate D2E/DX2 ! ! R6 R(3,9) 1.9838 estimate D2E/DX2 ! ! R7 R(4,5) 1.3885 estimate D2E/DX2 ! ! R8 R(4,6) 1.0756 estimate D2E/DX2 ! ! R9 R(4,11) 2.4444 estimate D2E/DX2 ! ! R10 R(5,7) 1.0722 estimate D2E/DX2 ! ! R11 R(5,8) 1.074 estimate D2E/DX2 ! ! R12 R(5,13) 2.2 Frozen ! ! R13 R(5,16) 2.0087 estimate D2E/DX2 ! ! R14 R(8,12) 2.2736 estimate D2E/DX2 ! ! R15 R(8,13) 1.8969 estimate D2E/DX2 ! ! R16 R(9,10) 1.0722 estimate D2E/DX2 ! ! R17 R(9,11) 1.074 estimate D2E/DX2 ! ! R18 R(9,12) 1.3885 estimate D2E/DX2 ! ! R19 R(12,13) 1.3885 estimate D2E/DX2 ! ! R20 R(12,14) 1.0756 estimate D2E/DX2 ! ! R21 R(13,15) 1.0722 estimate D2E/DX2 ! ! R22 R(13,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4591 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4197 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1212 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.3054 estimate D2E/DX2 ! ! A5 A(1,4,6) 117.8473 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.8473 estimate D2E/DX2 ! ! A7 A(4,5,7) 121.4197 estimate D2E/DX2 ! ! A8 A(4,5,8) 121.1212 estimate D2E/DX2 ! ! A9 A(7,5,8) 117.4591 estimate D2E/DX2 ! ! A10 A(10,9,11) 117.4591 estimate D2E/DX2 ! ! A11 A(10,9,12) 121.4197 estimate D2E/DX2 ! ! A12 A(11,9,12) 121.1212 estimate D2E/DX2 ! ! A13 A(9,12,13) 124.3054 estimate D2E/DX2 ! ! A14 A(9,12,14) 117.8473 estimate D2E/DX2 ! ! A15 A(13,12,14) 117.8473 estimate D2E/DX2 ! ! A16 A(12,13,15) 121.4197 estimate D2E/DX2 ! ! A17 A(12,13,16) 121.1212 estimate D2E/DX2 ! ! A18 A(15,13,16) 117.4591 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 0.0 estimate D2E/DX2 ! ! D7 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D8 D(6,4,5,8) 180.0 estimate D2E/DX2 ! ! D9 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D10 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D11 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D12 D(11,9,12,14) 180.0 estimate D2E/DX2 ! ! D13 D(9,12,13,15) 180.0 estimate D2E/DX2 ! ! D14 D(9,12,13,16) 0.0 estimate D2E/DX2 ! ! D15 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D16 D(14,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 66 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406977 0.627907 0.000000 2 1 0 -0.955242 0.639057 0.921384 3 1 0 0.665155 0.641763 0.061494 4 6 0 -1.055072 0.596748 -1.227627 5 6 0 -0.406030 0.580934 -2.455048 6 1 0 -2.130641 0.584026 -1.227799 7 1 0 -0.953584 0.556822 -3.376607 8 1 0 0.666149 0.592442 -2.516200 9 6 0 0.725363 -1.329771 -0.150774 10 1 0 1.271243 -1.281753 0.770843 11 1 0 -0.340641 -1.445191 -0.089519 12 6 0 1.368822 -1.246249 -1.378395 13 6 0 0.722497 -1.301514 -2.606107 14 1 0 2.438292 -1.131169 -1.378319 15 1 0 1.266224 -1.232285 -3.527647 16 1 0 -0.343651 -1.415523 -2.667513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072226 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.388549 2.151745 2.150126 0.000000 5 C 2.455497 3.421302 2.735712 1.388549 0.000000 6 H 2.116704 2.450220 3.079300 1.075644 2.116704 7 H 3.421302 4.298778 3.801062 2.151745 1.072226 8 H 2.735712 3.801062 2.578166 2.150126 1.073983 9 C 2.266590 2.801828 1.983841 2.835673 3.200081 10 H 2.656581 2.944386 2.137856 3.596442 4.085244 11 H 2.076090 2.396612 2.321596 2.444426 3.115314 12 C 2.926755 3.774206 2.476493 3.048710 2.765479 13 C 3.433682 4.361630 3.300865 2.943358 2.200000 14 H 3.617964 4.465244 2.891429 3.900256 3.490101 15 H 4.324836 5.313258 4.093321 3.744846 2.689733 16 H 3.360840 4.180374 3.563369 2.574612 2.008699 6 7 8 9 10 6 H 0.000000 7 H 2.450220 0.000000 8 H 3.079300 1.834422 0.000000 9 C 3.602688 4.096839 3.048549 0.000000 10 H 4.364460 5.052875 3.831892 1.072226 0.000000 11 H 2.935558 3.897268 3.324810 1.073983 1.834422 12 C 3.952066 3.554924 2.273573 1.388549 2.151745 13 C 3.687193 2.618459 1.896926 2.455497 3.421302 14 H 4.882591 4.283373 2.721415 2.116704 2.450220 15 H 4.486310 2.855042 2.170886 3.421302 4.298778 16 H 3.043732 2.182882 2.252669 2.735712 3.801062 11 12 13 14 15 11 H 0.000000 12 C 2.150126 0.000000 13 C 2.735712 1.388549 0.000000 14 H 3.079300 1.075644 2.116704 0.000000 15 H 3.801062 2.151745 1.072226 2.450220 0.000000 16 H 2.578166 2.150126 1.073983 3.079300 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429929 0.919345 -0.275815 2 1 0 -2.083559 1.674471 0.114340 3 1 0 -0.735633 1.212470 -1.040976 4 6 0 -1.476580 -0.388570 0.188134 5 6 0 -0.659976 -1.412314 -0.273573 6 1 0 -2.192380 -0.624201 0.955675 7 1 0 -0.735622 -2.407507 0.118265 8 1 0 0.072784 -1.235672 -1.038622 9 6 0 0.700135 1.424641 0.311496 10 1 0 0.758491 2.414652 -0.096106 11 1 0 0.041678 1.270613 1.145852 12 6 0 1.445953 0.379250 -0.216692 13 6 0 1.416799 -0.923447 0.263095 14 1 0 2.088548 0.592606 -1.052491 15 1 0 2.013138 -1.696086 -0.180839 16 1 0 0.794144 -1.194778 1.095033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6880496 3.5392937 2.2205856 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 227.5087662106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.489008272 A.U. after 15 cycles Convg = 0.3002D-08 -V/T = 2.0083 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 -- -10.18580 -10.18019 -10.17981 -10.17736 -10.17701 Alpha occ. eigenvalues -- -10.17665 -0.80953 -0.76131 -0.70503 -0.63834 Alpha occ. eigenvalues -- -0.57254 -0.53776 -0.48284 -0.46789 -0.43595 Alpha occ. eigenvalues -- -0.42794 -0.38880 -0.37357 -0.37206 -0.36275 Alpha occ. eigenvalues -- -0.30377 -0.23436 -0.18768 Alpha virt. eigenvalues -- -0.02474 0.02221 0.10434 0.11332 0.12530 Alpha virt. eigenvalues -- 0.13475 0.15037 0.17352 0.18367 0.19102 Alpha virt. eigenvalues -- 0.20521 0.21047 0.21979 0.31516 0.31965 Alpha virt. eigenvalues -- 0.35467 0.38425 0.48753 0.50768 0.52546 Alpha virt. eigenvalues -- 0.53534 0.57315 0.57910 0.60268 0.63167 Alpha virt. eigenvalues -- 0.63819 0.66301 0.71691 0.72988 0.75090 Alpha virt. eigenvalues -- 0.75514 0.81181 0.83939 0.86793 0.88643 Alpha virt. eigenvalues -- 0.89106 0.89494 0.91425 0.94717 0.95313 Alpha virt. eigenvalues -- 0.96114 1.01331 1.01933 1.05054 1.12452 Alpha virt. eigenvalues -- 1.15329 1.15850 1.19913 1.23079 1.34019 Alpha virt. eigenvalues -- 1.39054 1.44889 1.48715 1.51477 1.54469 Alpha virt. eigenvalues -- 1.68399 1.72869 1.84745 1.86124 1.93715 Alpha virt. eigenvalues -- 1.95329 1.98091 1.99832 2.04279 2.06490 Alpha virt. eigenvalues -- 2.13653 2.15940 2.20674 2.21513 2.26130 Alpha virt. eigenvalues -- 2.30544 2.36098 2.40717 2.46848 2.48281 Alpha virt. eigenvalues -- 2.56079 2.60957 2.79599 2.79977 2.93166 Alpha virt. eigenvalues -- 2.93484 4.14911 4.20805 4.24102 4.29672 Alpha virt. eigenvalues -- 4.42545 4.46250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179597 0.364398 0.375930 0.566447 -0.042304 -0.054570 2 H 0.364398 0.560803 -0.040633 -0.028746 0.004933 -0.006720 3 H 0.375930 -0.040633 0.540736 -0.033359 -0.009078 0.005523 4 C 0.566447 -0.028746 -0.033359 4.715438 0.559547 0.378011 5 C -0.042304 0.004933 -0.009078 0.559547 5.216583 -0.055452 6 H -0.054570 -0.006720 0.005523 0.378011 -0.055452 0.612311 7 H 0.004936 -0.000179 0.000002 -0.029182 0.365328 -0.006749 8 H -0.008384 0.000018 0.004878 -0.032628 0.377134 0.005588 9 C 0.033324 -0.000960 -0.008599 -0.024306 -0.020662 -0.000035 10 H -0.004745 -0.000040 -0.002837 0.001211 0.000480 -0.000052 11 H -0.008920 -0.000618 -0.006019 -0.006076 -0.000769 0.000486 12 C -0.022643 0.001227 -0.008484 -0.012574 -0.034071 -0.000260 13 C -0.011826 0.000145 -0.000295 -0.021658 0.035900 0.000048 14 H 0.000110 -0.000021 0.000307 -0.000108 0.000083 0.000003 15 H 0.000152 0.000001 -0.000059 0.001404 -0.004784 -0.000027 16 H -0.000004 -0.000039 0.000143 -0.006974 -0.007207 0.000146 7 8 9 10 11 12 1 C 0.004936 -0.008384 0.033324 -0.004745 -0.008920 -0.022643 2 H -0.000179 0.000018 -0.000960 -0.000040 -0.000618 0.001227 3 H 0.000002 0.004878 -0.008599 -0.002837 -0.006019 -0.008484 4 C -0.029182 -0.032628 -0.024306 0.001211 -0.006076 -0.012574 5 C 0.365328 0.377134 -0.020662 0.000480 -0.000769 -0.034071 6 H -0.006749 0.005588 -0.000035 -0.000052 0.000486 -0.000260 7 H 0.563308 -0.040158 0.000517 0.000001 -0.000138 0.001674 8 H -0.040158 0.544758 -0.001180 -0.000166 0.000388 -0.012110 9 C 0.000517 -0.001180 5.194193 0.367255 0.375682 0.571129 10 H 0.000001 -0.000166 0.367255 0.558889 -0.039376 -0.029580 11 H -0.000138 0.000388 0.375682 -0.039376 0.535565 -0.033462 12 C 0.001674 -0.012110 0.571129 -0.029580 -0.033462 4.738186 13 C -0.003909 -0.019747 -0.043844 0.004937 -0.008235 0.554723 14 H -0.000065 0.000898 -0.053979 -0.006576 0.005480 0.378413 15 H -0.000053 -0.001839 0.004885 -0.000183 0.000012 -0.030191 16 H -0.002554 -0.007467 -0.008263 -0.000001 0.004927 -0.032011 13 14 15 16 1 C -0.011826 0.000110 0.000152 -0.000004 2 H 0.000145 -0.000021 0.000001 -0.000039 3 H -0.000295 0.000307 -0.000059 0.000143 4 C -0.021658 -0.000108 0.001404 -0.006974 5 C 0.035900 0.000083 -0.004784 -0.007207 6 H 0.000048 0.000003 -0.000027 0.000146 7 H -0.003909 -0.000065 -0.000053 -0.002554 8 H -0.019747 0.000898 -0.001839 -0.007467 9 C -0.043844 -0.053979 0.004885 -0.008263 10 H 0.004937 -0.006576 -0.000183 -0.000001 11 H -0.008235 0.005480 0.000012 0.004927 12 C 0.554723 0.378413 -0.030191 -0.032011 13 C 5.215613 -0.056058 0.367070 0.373263 14 H -0.056058 0.609250 -0.006405 0.005443 15 H 0.367070 -0.006405 0.553660 -0.038642 16 H 0.373263 0.005443 -0.038642 0.531734 Mulliken atomic charges: 1 1 C -0.371498 2 H 0.146433 3 H 0.181845 4 C -0.026448 5 C -0.385658 6 H 0.121749 7 H 0.147221 8 H 0.190017 9 C -0.385158 10 H 0.150782 11 H 0.181072 12 C -0.029965 13 C -0.386127 14 H 0.123225 15 H 0.154999 16 H 0.187508 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043219 2 H 0.000000 3 H 0.000000 4 C 0.095301 5 C -0.048419 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.053304 10 H 0.000000 11 H 0.000000 12 C 0.093260 13 C -0.043619 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 602.1885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0715 Y= -0.0488 Z= 0.0519 Tot= 0.1009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3238 YY= -35.5787 ZZ= -39.0314 XY= -1.8760 XZ= -4.4864 YZ= -1.4415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0125 YY= 2.7326 ZZ= -0.7201 XY= -1.8760 XZ= -4.4864 YZ= -1.4415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4324 YYY= 0.0715 ZZZ= 0.4186 XYY= 0.2126 XXY= -0.4276 XXZ= -0.1358 XZZ= 0.5885 YZZ= 0.1459 YYZ= 0.1210 XYZ= 0.1646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.8399 YYYY= -313.8489 ZZZZ= -82.7511 XXXY= -9.7979 XXXZ= -22.2899 YYYX= -4.7611 YYYZ= -7.1869 ZZZX= -7.4662 ZZZY= -2.4888 XXYY= -120.7156 XXZZ= -86.0109 YYZZ= -71.2839 XXYZ= -1.2492 YYXZ= -7.6664 ZZXY= -0.6676 N-N= 2.275087662106D+02 E-N=-9.971601506296D+02 KE= 2.325502946437D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007041888 0.003150310 -0.014205218 2 1 -0.004818938 -0.002666276 0.008753065 3 1 -0.000572423 0.026160260 0.002993493 4 6 0.006981153 0.017969708 0.001328659 5 6 0.007183114 0.008275367 0.004282126 6 1 -0.010265423 -0.002435699 0.000052558 7 1 -0.004835590 0.002237021 -0.008290806 8 1 -0.003368243 0.033004600 -0.004273546 9 6 -0.004349850 -0.004862423 -0.011355617 10 1 0.004934732 -0.002628613 0.008095760 11 1 0.001249383 -0.022884074 0.002592268 12 6 -0.003391920 -0.028757991 0.007986122 13 6 -0.010675133 -0.005899513 0.013649290 14 1 0.010070962 0.003009146 -0.000056083 15 1 0.004266877 0.001823661 -0.008652417 16 1 0.000549410 -0.025495483 -0.002899655 ------------------------------------------------------------------- Cartesian Forces: Max 0.033004600 RMS 0.010996526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022536589 RMS 0.007418004 Search for a local minimum. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02234 0.02240 0.02240 0.02240 0.02240 Eigenvalues --- 0.02240 0.02240 0.02240 0.02240 0.02709 Eigenvalues --- 0.03343 0.03740 0.04117 0.04919 0.13289 Eigenvalues --- 0.15827 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20250 Eigenvalues --- 0.21882 0.36375 0.36526 0.36526 0.36683 Eigenvalues --- 0.36731 0.36731 0.36950 0.36950 0.36950 Eigenvalues --- 0.36950 0.45193 0.47538 0.47572 0.47572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.25112952D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.05548756 RMS(Int)= 0.00123059 Iteration 2 RMS(Cart)= 0.00228001 RMS(Int)= 0.00013888 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00013887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013887 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 0.00995 0.00000 0.01135 0.01135 2.03756 R2 2.02953 0.00019 0.00000 0.00023 0.00021 2.02975 R3 2.62398 -0.00455 0.00000 -0.00417 -0.00419 2.61979 R4 4.28323 -0.00616 0.00000 0.00000 0.00000 4.28323 R5 3.92324 0.01097 0.00000 0.06645 0.06613 3.98938 R6 3.74892 0.02210 0.00000 0.13664 0.13694 3.88586 R7 2.62398 0.00201 0.00000 0.00186 0.00186 2.62583 R8 2.03267 0.01029 0.00000 0.01186 0.01186 2.04453 R9 4.61930 0.01233 0.00000 0.10461 0.10464 4.72393 R10 2.02621 0.00955 0.00000 0.01089 0.01089 2.03711 R11 2.02953 0.00241 0.00000 0.00275 0.00276 2.03230 R12 4.15740 -0.01086 0.00000 0.00000 0.00000 4.15740 R13 3.79589 0.02077 0.00000 0.13054 0.13085 3.92674 R14 4.29643 0.01728 0.00000 0.13020 0.13023 4.42666 R15 3.58467 0.02254 0.00000 0.11968 0.11937 3.70404 R16 2.02621 0.00936 0.00000 0.01068 0.01068 2.03689 R17 2.02953 0.00271 0.00000 0.00320 0.00324 2.03278 R18 2.62398 -0.00407 0.00000 -0.00372 -0.00372 2.62026 R19 2.62398 -0.00353 0.00000 -0.00319 -0.00321 2.62077 R20 2.03267 0.01033 0.00000 0.01191 0.01191 2.04458 R21 2.02621 0.00971 0.00000 0.01107 0.01107 2.03728 R22 2.02953 0.00066 0.00000 0.00070 0.00065 2.03019 A1 2.05005 -0.00065 0.00000 -0.00140 -0.00139 2.04866 A2 2.11917 -0.00009 0.00000 -0.00006 -0.00005 2.11912 A3 2.11396 0.00074 0.00000 0.00146 0.00143 2.11539 A4 2.16954 -0.00285 0.00000 -0.00526 -0.00535 2.16419 A5 2.05682 0.00142 0.00000 0.00263 0.00258 2.05941 A6 2.05682 0.00143 0.00000 0.00263 0.00259 2.05942 A7 2.11917 0.00239 0.00000 0.00575 0.00577 2.12494 A8 2.11396 -0.00462 0.00000 -0.01110 -0.01113 2.10284 A9 2.05005 0.00222 0.00000 0.00534 0.00536 2.05540 A10 2.05005 0.00177 0.00000 0.00441 0.00424 2.05429 A11 2.11917 0.00215 0.00000 0.00530 0.00513 2.12430 A12 2.11396 -0.00392 0.00000 -0.00971 -0.00991 2.10405 A13 2.16954 -0.00561 0.00000 -0.01046 -0.01060 2.15894 A14 2.05682 0.00288 0.00000 0.00540 0.00529 2.06211 A15 2.05682 0.00273 0.00000 0.00506 0.00493 2.06176 A16 2.11917 0.00043 0.00000 0.00110 0.00104 2.12021 A17 2.11396 0.00039 0.00000 0.00077 0.00070 2.11467 A18 2.05005 -0.00082 0.00000 -0.00187 -0.00194 2.04811 D1 3.14159 0.00361 0.00000 0.03001 0.03001 -3.11158 D2 0.00000 0.00114 0.00000 0.00968 0.00968 0.00968 D3 0.00000 0.00488 0.00000 0.03505 0.03479 0.03479 D4 3.14159 0.00240 0.00000 0.01471 0.01446 -3.12714 D5 3.14159 0.00087 0.00000 0.00740 0.00740 -3.13419 D6 0.00000 0.00187 0.00000 0.01093 0.01068 0.01068 D7 0.00000 0.00334 0.00000 0.02774 0.02774 0.02774 D8 3.14159 0.00435 0.00000 0.03127 0.03101 -3.11058 D9 3.14159 -0.00081 0.00000 -0.00672 -0.00672 3.13487 D10 0.00000 -0.00443 0.00000 -0.03701 -0.03701 -0.03701 D11 0.00000 0.00298 0.00000 0.02917 0.02942 0.02942 D12 3.14159 -0.00064 0.00000 -0.00112 -0.00087 3.14072 D13 3.14159 -0.00288 0.00000 -0.02403 -0.02402 3.11757 D14 0.00000 -0.00601 0.00000 -0.04608 -0.04582 -0.04582 D15 0.00000 0.00075 0.00000 0.00627 0.00626 0.00626 D16 3.14159 -0.00239 0.00000 -0.01579 -0.01554 3.12606 Item Value Threshold Converged? Maximum Force 0.022253 0.000450 NO RMS Force 0.007358 0.000300 NO Maximum Displacement 0.127647 0.001800 NO RMS Displacement 0.057132 0.001200 NO Predicted change in Energy=-1.300475D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389495 0.623954 -0.032445 2 1 0 -0.936372 0.572609 0.895385 3 1 0 0.679867 0.704319 0.028275 4 6 0 -1.039072 0.593287 -1.256793 5 6 0 -0.386766 0.621436 -2.483375 6 1 0 -2.118840 0.525060 -1.257257 7 1 0 -0.929084 0.602724 -3.414829 8 1 0 0.686998 0.659990 -2.529496 9 6 0 0.728161 -1.345818 -0.123391 10 1 0 1.284468 -1.312852 0.799241 11 1 0 -0.336481 -1.486278 -0.060648 12 6 0 1.355581 -1.254256 -1.356503 13 6 0 0.681885 -1.299721 -2.567875 14 1 0 2.428023 -1.112263 -1.374262 15 1 0 1.203779 -1.203170 -3.506262 16 1 0 -0.380744 -1.452779 -2.607599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078229 0.000000 3 H 1.074096 1.838874 0.000000 4 C 1.386333 2.154726 2.149065 0.000000 5 C 2.450933 3.423517 2.730012 1.389532 0.000000 6 H 2.121456 2.456493 3.085043 1.081921 2.124320 7 H 3.425219 4.310325 3.801843 2.160857 1.077991 8 H 2.719449 3.791144 2.558165 2.145587 1.075446 9 C 2.266590 2.736592 2.056307 2.857943 3.268436 10 H 2.691668 2.914847 2.242524 3.641357 4.160537 11 H 2.111086 2.347953 2.416524 2.499798 3.211634 12 C 2.885497 3.696144 2.492031 3.026173 2.797113 13 C 3.358093 4.256588 3.279661 2.874736 2.200000 14 H 3.571180 4.394228 2.884983 3.865675 3.486958 15 H 4.236072 5.206546 4.050425 3.649348 2.627797 16 H 3.308219 4.084337 3.567324 2.538593 2.077940 6 7 8 9 10 6 H 0.000000 7 H 2.465090 0.000000 8 H 3.083752 1.843588 0.000000 9 C 3.590438 4.168553 3.132779 0.000000 10 H 4.380594 5.131045 3.915300 1.077875 0.000000 11 H 2.941795 3.995702 3.427709 1.075699 1.843084 12 C 3.904795 3.592322 2.342489 1.386580 2.157712 13 C 3.590488 2.632840 1.960094 2.445356 3.420636 14 H 4.834095 4.286637 2.739819 2.123383 2.464157 15 H 4.368592 2.796196 2.166217 3.419119 4.307656 16 H 2.959096 2.275387 2.368537 2.722572 3.794611 11 12 13 14 15 11 H 0.000000 12 C 2.143863 0.000000 13 C 2.712575 1.386852 0.000000 14 H 3.083497 1.081946 2.123405 0.000000 15 H 3.784813 2.155717 1.078084 2.460175 0.000000 16 H 2.547556 2.149297 1.074330 3.086461 1.838644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252665 1.098739 -0.278432 2 1 0 -1.730037 1.964208 0.152449 3 1 0 -0.581906 1.262908 -1.101118 4 6 0 -1.497620 -0.177305 0.204921 5 6 0 -0.887030 -1.324755 -0.286340 6 1 0 -2.193061 -0.284232 1.026798 7 1 0 -1.109828 -2.301078 0.112683 8 1 0 -0.167791 -1.261454 -1.083379 9 6 0 0.928521 1.330672 0.292589 10 1 0 1.152145 2.298263 -0.126427 11 1 0 0.285423 1.295342 1.154160 12 6 0 1.477933 0.167568 -0.225040 13 6 0 1.224944 -1.096643 0.285962 14 1 0 2.118673 0.248049 -1.093132 15 1 0 1.654585 -1.979870 -0.158542 16 1 0 0.607305 -1.231797 1.154547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6224795 3.5889762 2.2419535 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 227.4543708819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.502007108 A.U. after 15 cycles Convg = 0.2571D-08 -V/T = 2.0087 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005384946 -0.000772466 -0.008111577 2 1 -0.002400684 -0.000130104 0.004822010 3 1 -0.000976817 0.023609337 0.003181456 4 6 0.001312664 0.019782781 0.001477511 5 6 0.008948238 -0.000140450 0.004516352 6 1 -0.005804107 -0.002043069 0.000101107 7 1 -0.002305505 0.001498225 -0.004602920 8 1 -0.003303850 0.030882337 -0.003949702 9 6 -0.005652880 -0.001381422 -0.008584234 10 1 0.002397947 -0.001050042 0.004656163 11 1 0.002213953 -0.021667254 0.002859114 12 6 0.000880924 -0.025281372 0.006566881 13 6 -0.009865112 -0.000474372 0.005191262 14 1 0.005616455 0.002284070 -0.000164654 15 1 0.002297170 -0.001609036 -0.004913423 16 1 0.001256657 -0.023507162 -0.003045345 ------------------------------------------------------------------- Cartesian Forces: Max 0.030882337 RMS 0.009458149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021666365 RMS 0.005835499 Search for a local minimum. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.00D+00 RLast= 3.06D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41424. Iteration 1 RMS(Cart)= 0.07945095 RMS(Int)= 0.00243950 Iteration 2 RMS(Cart)= 0.00481676 RMS(Int)= 0.00037249 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.00037242 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037242 Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03756 0.00538 0.01605 0.00000 0.01605 2.05360 R2 2.02975 -0.00009 0.00030 0.00000 0.00020 2.02994 R3 2.61979 -0.00098 -0.00592 0.00000 -0.00596 2.61383 R4 4.28323 -0.00336 0.00000 0.00000 0.00000 4.28323 R5 3.98938 0.01331 0.09353 0.00000 0.09277 4.08215 R6 3.88586 0.01915 0.19367 0.00000 0.19439 4.08025 R7 2.62583 0.00254 0.00263 0.00000 0.00259 2.62843 R8 2.04453 0.00592 0.01678 0.00000 0.01678 2.06131 R9 4.72393 0.00370 0.14798 0.00000 0.14800 4.87194 R10 2.03711 0.00511 0.01541 0.00000 0.01541 2.05251 R11 2.03230 -0.00121 0.00391 0.00000 0.00402 2.03632 R12 4.15740 -0.00615 0.00000 0.00000 0.00000 4.15740 R13 3.92674 0.01819 0.18505 0.00000 0.18585 4.11259 R14 4.42666 0.00694 0.18418 0.00000 0.18427 4.61094 R15 3.70404 0.02167 0.16882 0.00000 0.16803 3.87207 R16 2.03689 0.00519 0.01510 0.00000 0.01510 2.05199 R17 2.03278 -0.00007 0.00458 0.00000 0.00470 2.03747 R18 2.62026 -0.00126 -0.00526 0.00000 -0.00523 2.61503 R19 2.62077 0.00264 -0.00454 0.00000 -0.00456 2.61621 R20 2.04458 0.00587 0.01684 0.00000 0.01684 2.06142 R21 2.03728 0.00525 0.01566 0.00000 0.01566 2.05294 R22 2.03019 -0.00036 0.00093 0.00000 0.00075 2.03093 A1 2.04866 -0.00143 -0.00197 0.00000 -0.00200 2.04666 A2 2.11912 -0.00064 -0.00007 0.00000 -0.00010 2.11903 A3 2.11539 0.00205 0.00202 0.00000 0.00205 2.11745 A4 2.16419 -0.00072 -0.00756 0.00000 -0.00780 2.15639 A5 2.05941 0.00022 0.00365 0.00000 0.00346 2.06287 A6 2.05942 0.00042 0.00367 0.00000 0.00351 2.06292 A7 2.12494 -0.00014 0.00816 0.00000 0.00816 2.13310 A8 2.10284 0.00105 -0.01574 0.00000 -0.01575 2.08708 A9 2.05540 -0.00090 0.00758 0.00000 0.00758 2.06298 A10 2.05429 -0.00125 0.00600 0.00000 0.00536 2.05965 A11 2.12430 -0.00031 0.00726 0.00000 0.00661 2.13092 A12 2.10405 0.00140 -0.01402 0.00000 -0.01465 2.08941 A13 2.15894 -0.00047 -0.01499 0.00000 -0.01537 2.14357 A14 2.06211 0.00029 0.00748 0.00000 0.00703 2.06914 A15 2.06176 0.00006 0.00697 0.00000 0.00648 2.06823 A16 2.12021 -0.00044 0.00147 0.00000 0.00121 2.12142 A17 2.11467 0.00193 0.00099 0.00000 0.00088 2.11555 A18 2.04811 -0.00161 -0.00274 0.00000 -0.00300 2.04511 D1 -3.11158 0.00210 0.04244 0.00000 0.04244 -3.06914 D2 0.00968 -0.00225 0.01369 0.00000 0.01369 0.02337 D3 0.03479 0.00612 0.04920 0.00000 0.04857 0.08336 D4 -3.12714 0.00178 0.02044 0.00000 0.01982 -3.10731 D5 -3.13419 -0.00080 0.01047 0.00000 0.01047 -3.12372 D6 0.01068 -0.00533 0.01511 0.00000 0.01448 0.02517 D7 0.02774 0.00355 0.03922 0.00000 0.03922 0.06696 D8 -3.11058 -0.00099 0.04386 0.00000 0.04324 -3.06734 D9 3.13487 0.00136 -0.00950 0.00000 -0.00949 3.12539 D10 -0.03701 -0.00337 -0.05233 0.00000 -0.05230 -0.08931 D11 0.02942 0.00703 0.04160 0.00000 0.04221 0.07163 D12 3.14072 0.00230 -0.00123 0.00000 -0.00060 3.14012 D13 3.11757 -0.00062 -0.03397 0.00000 -0.03396 3.08361 D14 -0.04582 -0.00716 -0.06479 0.00000 -0.06409 -0.10991 D15 0.00626 0.00411 0.00885 0.00000 0.00883 0.01509 D16 3.12606 -0.00243 -0.02197 0.00000 -0.02131 3.10475 Item Value Threshold Converged? Maximum Force 0.021508 0.000450 NO RMS Force 0.005864 0.000300 NO Maximum Displacement 0.182995 0.001800 NO RMS Displacement 0.083057 0.001200 NO Predicted change in Energy=-1.196441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363414 0.616322 -0.081028 2 1 0 -0.902259 0.475772 0.852167 3 1 0 0.694706 0.790044 -0.016939 4 6 0 -1.014432 0.585670 -1.301035 5 6 0 -0.359179 0.676747 -2.524541 6 1 0 -2.095146 0.437741 -1.304904 7 1 0 -0.893843 0.666685 -3.469920 8 1 0 0.715385 0.753701 -2.548053 9 6 0 0.732352 -1.367796 -0.082841 10 1 0 1.305497 -1.358731 0.839399 11 1 0 -0.329542 -1.542653 -0.017346 12 6 0 1.335159 -1.264098 -1.324135 13 6 0 0.621003 -1.292777 -2.509810 14 1 0 2.410423 -1.085692 -1.368315 15 1 0 1.109044 -1.156440 -3.470761 16 1 0 -0.433849 -1.498253 -2.519772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086720 0.000000 3 H 1.074199 1.845104 0.000000 4 C 1.383178 2.158921 2.147516 0.000000 5 C 2.444264 3.426001 2.722421 1.390905 0.000000 6 H 2.128065 2.465234 3.092934 1.090798 2.134998 7 H 3.430522 4.326309 3.802865 2.173745 1.086144 8 H 2.696089 3.775647 2.531460 2.139055 1.077573 9 C 2.266590 2.635325 2.159175 2.889858 3.366526 10 H 2.744682 2.870497 2.392407 3.707320 4.269708 11 H 2.160179 2.271144 2.547657 2.578117 3.348528 12 C 2.822489 3.573440 2.517626 2.990444 2.842295 13 C 3.242332 4.092796 3.249305 2.768455 2.200000 14 H 3.499732 4.282823 2.878938 3.811510 3.480481 15 H 4.098915 5.039559 3.986146 3.500257 2.532111 16 H 3.228601 3.935245 3.574089 2.482968 2.176287 6 7 8 9 10 6 H 0.000000 7 H 2.486531 0.000000 8 H 3.089391 1.856616 0.000000 9 C 3.570454 4.272696 3.252432 0.000000 10 H 4.403376 5.244963 4.035522 1.085865 0.000000 11 H 2.949088 4.137617 3.573457 1.078185 1.855045 12 C 3.829310 3.647022 2.440003 1.383813 2.165805 13 C 3.438597 2.656324 2.049011 2.430680 3.419076 14 H 4.756576 4.290192 2.765557 2.132592 2.483830 15 H 4.183201 2.708383 2.157544 3.415343 4.319374 16 H 2.825577 2.408595 2.528406 2.704751 3.785343 11 12 13 14 15 11 H 0.000000 12 C 2.134600 0.000000 13 C 2.679244 1.384438 0.000000 14 H 3.088906 1.090859 2.132586 0.000000 15 H 3.760952 2.161185 1.086369 2.473636 0.000000 16 H 2.504993 2.147969 1.074724 3.096118 1.844379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831974 1.384546 -0.280694 2 1 0 -0.928890 2.353717 0.201255 3 1 0 -0.239877 1.337049 -1.175718 4 6 0 -1.455469 0.260190 0.229462 5 6 0 -1.295158 -1.015340 -0.301519 6 1 0 -2.070922 0.372912 1.122967 7 1 0 -1.808378 -1.881198 0.106652 8 1 0 -0.637168 -1.162814 -1.142033 9 6 0 1.335858 1.007607 0.263227 10 1 0 1.871505 1.845770 -0.172282 11 1 0 0.764454 1.183064 1.160554 12 6 0 1.448929 -0.277403 -0.237677 13 6 0 0.787766 -1.359859 0.317139 14 1 0 2.030377 -0.433102 -1.147429 15 1 0 0.848999 -2.350559 -0.124406 16 1 0 0.230190 -1.263283 1.230820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6117733 3.6169267 2.2747741 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 227.5713745035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.513845476 A.U. after 14 cycles Convg = 0.7602D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002215459 -0.005594188 0.001492538 2 1 0.000204067 0.004615418 -0.000245342 3 1 -0.001177849 0.019954559 0.003379080 4 6 -0.006290123 0.021684297 0.002105708 5 6 0.009580310 -0.010167908 0.005414311 6 1 0.000188602 -0.000903078 -0.000008593 7 1 0.000942945 0.000593077 0.000448626 8 1 -0.003325866 0.028244468 -0.003713703 9 6 -0.006808275 0.001926237 -0.005323303 10 1 -0.001040072 0.000922626 0.000139169 11 1 0.003616480 -0.019825393 0.003271547 12 6 0.007666181 -0.020501412 0.004354733 13 6 -0.007267135 0.005788751 -0.007949865 14 1 -0.000420043 0.000974249 -0.000066380 15 1 0.000208256 -0.007023646 -0.000007030 16 1 0.001707062 -0.020688054 -0.003291496 ------------------------------------------------------------------- Cartesian Forces: Max 0.028244468 RMS 0.008745720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021622909 RMS 0.007419984 Search for a local minimum. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00760 0.02239 0.02240 0.02240 0.02243 Eigenvalues --- 0.02243 0.02248 0.02256 0.02377 0.02860 Eigenvalues --- 0.03224 0.03751 0.04501 0.08456 0.13352 Eigenvalues --- 0.15947 0.15980 0.15990 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18684 0.20313 Eigenvalues --- 0.25471 0.36146 0.36365 0.36525 0.36555 Eigenvalues --- 0.36727 0.36738 0.36949 0.36950 0.36950 Eigenvalues --- 0.38535 0.45083 0.47556 0.47572 0.51141 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.18218280D-02. Quartic linear search produced a step of 0.86702. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.06265341 RMS(Int)= 0.02993516 Iteration 2 RMS(Cart)= 0.04730381 RMS(Int)= 0.00146204 Iteration 3 RMS(Cart)= 0.00167008 RMS(Int)= 0.00110880 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00110880 Iteration 1 RMS(Cart)= 0.00019927 RMS(Int)= 0.00003073 Iteration 2 RMS(Cart)= 0.00003304 RMS(Int)= 0.00003279 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00003350 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00003362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05360 -0.00091 0.01391 0.00948 0.02339 2.07699 R2 2.02994 0.00020 0.00017 0.00056 0.00083 2.03078 R3 2.61383 0.00540 -0.00517 0.00154 -0.00353 2.61030 R4 4.28323 0.00339 0.00000 0.00000 0.00000 4.28323 R5 4.08215 0.01815 0.08044 0.15927 0.23982 4.32197 R6 4.08025 0.01415 0.16854 0.15788 0.32607 4.40632 R7 2.62843 0.00317 0.00225 0.00515 0.00716 2.63559 R8 2.06131 -0.00006 0.01454 0.01107 0.02561 2.08692 R9 4.87194 -0.01034 0.12832 -0.04834 0.07952 4.95146 R10 2.05251 -0.00085 0.01336 0.00912 0.02248 2.07499 R11 2.03632 -0.00532 0.00348 -0.00466 -0.00108 2.03524 R12 4.15740 0.00422 0.00000 0.00000 0.00000 4.15740 R13 4.11259 0.01331 0.16114 0.14914 0.31085 4.42344 R14 4.61094 -0.00846 0.15977 -0.01104 0.14918 4.76012 R15 3.87207 0.02162 0.14568 0.19753 0.34290 4.21497 R16 2.05199 -0.00041 0.01309 0.00949 0.02258 2.07457 R17 2.03747 -0.00386 0.00407 -0.00223 0.00183 2.03930 R18 2.61503 0.00368 -0.00453 0.00012 -0.00417 2.61086 R19 2.61621 0.01264 -0.00395 0.01002 0.00597 2.62217 R20 2.06142 -0.00025 0.01460 0.01086 0.02547 2.08689 R21 2.05294 -0.00079 0.01357 0.00938 0.02295 2.07589 R22 2.03093 -0.00068 0.00065 -0.00008 0.00036 2.03130 A1 2.04666 -0.00212 -0.00173 -0.00701 -0.00980 2.03686 A2 2.11903 -0.00103 -0.00008 -0.00298 -0.00412 2.11491 A3 2.11745 0.00306 0.00178 0.00926 0.00995 2.12740 A4 2.15639 0.00451 -0.00676 0.00396 -0.00439 2.15200 A5 2.06287 -0.00255 0.00300 -0.00376 -0.00194 2.06093 A6 2.06292 -0.00225 0.00304 -0.00300 -0.00117 2.06175 A7 2.13310 -0.00465 0.00707 -0.00738 -0.00146 2.13164 A8 2.08708 0.01070 -0.01366 0.01926 0.00403 2.09111 A9 2.06298 -0.00597 0.00657 -0.01128 -0.00586 2.05712 A10 2.05965 -0.00636 0.00464 -0.01452 -0.01243 2.04721 A11 2.13092 -0.00457 0.00573 -0.00901 -0.00578 2.12514 A12 2.08941 0.01034 -0.01270 0.01785 0.00303 2.09244 A13 2.14357 0.00843 -0.01333 0.00702 -0.00776 2.13581 A14 2.06914 -0.00410 0.00609 -0.00464 -0.00038 2.06876 A15 2.06823 -0.00472 0.00562 -0.00642 -0.00269 2.06554 A16 2.12142 -0.00122 0.00105 -0.00352 -0.00545 2.11597 A17 2.11555 0.00298 0.00077 0.00729 0.00520 2.12075 A18 2.04511 -0.00231 -0.00260 -0.00889 -0.01453 2.03058 D1 -3.06914 -0.00028 0.03680 0.00857 0.04541 -3.02373 D2 0.02337 -0.00761 0.01187 -0.06001 -0.04810 -0.02473 D3 0.08336 0.00892 0.04212 0.09153 0.13390 0.21726 D4 -3.10731 0.00159 0.01719 0.02295 0.04038 -3.06693 D5 -3.12372 -0.00320 0.00908 -0.02414 -0.01513 -3.13885 D6 0.02517 -0.01588 0.01256 -0.12429 -0.11162 -0.08646 D7 0.06696 0.00413 0.03401 0.04446 0.07845 0.14541 D8 -3.06734 -0.00855 0.03749 -0.05569 -0.01805 -3.08539 D9 3.12539 0.00440 -0.00823 0.03480 0.02672 -3.13108 D10 -0.08931 -0.00215 -0.04535 -0.03113 -0.07618 -0.16549 D11 0.07163 0.01281 0.03660 0.11280 0.14938 0.22101 D12 3.14012 0.00626 -0.00052 0.04687 0.04648 -3.09659 D13 3.08361 0.00279 -0.02944 0.01436 -0.01518 3.06844 D14 -0.10991 -0.01012 -0.05557 -0.10608 -0.16080 -0.27071 D15 0.01509 0.00931 0.00765 0.08019 0.08745 0.10253 D16 3.10475 -0.00359 -0.01848 -0.04025 -0.05818 3.04657 Item Value Threshold Converged? Maximum Force 0.021695 0.000450 NO RMS Force 0.007520 0.000300 NO Maximum Displacement 0.351028 0.001800 NO RMS Displacement 0.099936 0.001200 NO Predicted change in Energy=-2.548409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349422 0.662362 -0.044165 2 1 0 -0.903776 0.480976 0.887398 3 1 0 0.673612 0.975800 0.055888 4 6 0 -0.976815 0.600439 -1.273216 5 6 0 -0.294470 0.687225 -2.486493 6 1 0 -2.049603 0.339354 -1.296707 7 1 0 -0.813132 0.638227 -3.453074 8 1 0 0.763503 0.888705 -2.492578 9 6 0 0.692316 -1.349235 -0.119596 10 1 0 1.274515 -1.309886 0.810293 11 1 0 -0.348103 -1.624721 -0.040807 12 6 0 1.298563 -1.296701 -1.359974 13 6 0 0.574362 -1.333155 -2.543031 14 1 0 2.374771 -1.054410 -1.411234 15 1 0 1.069140 -1.221848 -3.517475 16 1 0 -0.453556 -1.646890 -2.563064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099098 0.000000 3 H 1.074641 1.850516 0.000000 4 C 1.381312 2.165146 2.152050 0.000000 5 C 2.443073 3.434666 2.735719 1.394692 0.000000 6 H 2.136307 2.470483 3.106521 1.104351 2.148743 7 H 3.440388 4.344265 3.825856 2.186321 1.098039 8 H 2.698993 3.790817 2.551538 2.144445 1.077004 9 C 2.266590 2.628919 2.331723 2.813906 3.274617 10 H 2.693888 2.821007 2.480840 3.613701 4.161605 11 H 2.287086 2.367339 2.795704 2.620200 3.365910 12 C 2.878392 3.614016 2.749453 2.963784 2.782582 13 C 3.328633 4.152565 3.477859 2.785205 2.200000 14 H 3.498202 4.288355 3.027894 3.740415 3.363677 15 H 4.198387 5.118096 4.213671 3.541661 2.562600 16 H 3.418822 4.078749 3.874005 2.643482 2.340783 6 7 8 9 10 6 H 0.000000 7 H 2.503618 0.000000 8 H 3.105713 1.863080 0.000000 9 C 3.428562 4.162746 3.262589 0.000000 10 H 4.267223 5.131248 4.000487 1.097815 0.000000 11 H 2.886169 4.120771 3.682955 1.079153 1.859135 12 C 3.727049 3.547432 2.518945 1.381605 2.170440 13 C 3.351984 2.576755 2.230466 2.426357 3.425717 14 H 4.640127 4.146910 2.746123 2.141473 2.492191 15 H 4.134697 2.647069 2.366065 3.421082 4.333533 16 H 2.845380 2.478542 2.813439 2.715171 3.805172 11 12 13 14 15 11 H 0.000000 12 C 2.135254 0.000000 13 C 2.682737 1.387595 0.000000 14 H 3.101188 1.104335 2.144793 0.000000 15 H 3.775990 2.170956 1.098515 2.483739 0.000000 16 H 2.524558 2.154061 1.074917 3.110816 1.846662 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239204 1.119195 -0.252342 2 1 0 -1.568302 2.014842 0.293119 3 1 0 -0.835948 1.274029 -1.236346 4 6 0 -1.444125 -0.146508 0.261491 5 6 0 -0.927280 -1.302871 -0.322344 6 1 0 -1.928210 -0.234095 1.250218 7 1 0 -1.104343 -2.300314 0.101268 8 1 0 -0.403791 -1.240519 -1.261497 9 6 0 0.963774 1.309459 0.245773 10 1 0 1.193198 2.276534 -0.220413 11 1 0 0.498924 1.327332 1.219511 12 6 0 1.461313 0.123044 -0.257921 13 6 0 1.169631 -1.107192 0.313796 14 1 0 1.970914 0.138392 -1.237527 15 1 0 1.519110 -2.043999 -0.141168 16 1 0 0.753793 -1.182968 1.302119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5328091 3.6359109 2.2942143 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 226.7979253067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.535217494 A.U. after 14 cycles Convg = 0.7089D-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 -0.000612300 -0.013812569 0.006499284 2 1 0.003884592 0.006123028 -0.007024944 3 1 0.000880374 0.013238777 0.001461317 4 6 -0.013226460 0.015342141 -0.002939899 5 6 0.002336318 -0.019756865 -0.003030313 6 1 0.008494269 0.002361863 -0.000099255 7 1 0.004088605 0.004570323 0.007719610 8 1 -0.001643680 0.020519889 -0.003163616 9 6 -0.001002301 0.003651495 0.006302800 10 1 -0.004934669 -0.001229433 -0.006561138 11 1 0.002924779 -0.014183881 0.002925157 12 6 0.013947320 -0.010504678 0.004215282 13 6 -0.002337570 0.015176196 -0.012533008 14 1 -0.008717503 -0.001827461 0.000233851 15 1 -0.003182908 -0.005895179 0.007122406 16 1 -0.000898865 -0.013773646 -0.001127533 ------------------------------------------------------------------- Cartesian Forces: Max 0.020519889 RMS 0.008378701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010629651 RMS 0.004812388 Search for a local minimum. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.39D-01 RLast= 7.23D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.914 Quartic linear search produced a step of 0.84555. Iteration 1 RMS(Cart)= 0.06432901 RMS(Int)= 0.01783814 Iteration 2 RMS(Cart)= 0.03379161 RMS(Int)= 0.00165644 Iteration 3 RMS(Cart)= 0.00093105 RMS(Int)= 0.00158977 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00158977 Iteration 1 RMS(Cart)= 0.00029196 RMS(Int)= 0.00004427 Iteration 2 RMS(Cart)= 0.00004969 RMS(Int)= 0.00004729 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00004836 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00004856 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00004859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07699 -0.00893 0.01978 0.00000 0.01978 2.09677 R2 2.03078 0.00251 0.00071 0.00000 0.00106 2.03183 R3 2.61030 0.00109 -0.00298 0.00000 -0.00283 2.60747 R4 4.28323 -0.00410 0.00000 0.00000 0.00000 4.28323 R5 4.32197 0.00986 0.20278 0.00000 0.20328 4.52525 R6 4.40632 0.00803 0.27571 0.00000 0.27483 4.68115 R7 2.63559 -0.00124 0.00605 0.00000 0.00574 2.64132 R8 2.08692 -0.00881 0.02166 0.00000 0.02166 2.10858 R9 4.95146 0.00115 0.06724 0.00000 0.06658 5.01804 R10 2.07499 -0.00893 0.01901 0.00000 0.01901 2.09400 R11 2.03524 0.00003 -0.00091 0.00000 -0.00091 2.03434 R12 4.15740 -0.00465 0.00000 0.00000 0.00000 4.15740 R13 4.42344 0.00757 0.26284 0.00000 0.26336 4.68680 R14 4.76012 0.00188 0.12614 0.00000 0.12674 4.88685 R15 4.21497 0.00852 0.28994 0.00000 0.28981 4.50478 R16 2.07457 -0.00821 0.01909 0.00000 0.01909 2.09366 R17 2.03930 -0.00152 0.00155 0.00000 0.00146 2.04076 R18 2.61086 0.00284 -0.00353 0.00000 -0.00323 2.60763 R19 2.62217 0.00685 0.00504 0.00000 0.00492 2.62710 R20 2.08689 -0.00891 0.02153 0.00000 0.02153 2.10842 R21 2.07589 -0.00835 0.01941 0.00000 0.01941 2.09530 R22 2.03130 0.00221 0.00031 0.00000 0.00007 2.03137 A1 2.03686 -0.00063 -0.00829 0.00000 -0.00992 2.02694 A2 2.11491 0.00036 -0.00348 0.00000 -0.00509 2.10982 A3 2.12740 -0.00040 0.00841 0.00000 0.00669 2.13409 A4 2.15200 -0.00096 -0.00371 0.00000 -0.00589 2.14611 A5 2.06093 0.00040 -0.00164 0.00000 -0.00338 2.05755 A6 2.06175 0.00024 -0.00099 0.00000 -0.00287 2.05888 A7 2.13164 -0.00124 -0.00123 0.00000 -0.00306 2.12859 A8 2.09111 0.00233 0.00341 0.00000 0.00116 2.09228 A9 2.05712 -0.00204 -0.00496 0.00000 -0.00681 2.05031 A10 2.04721 -0.00224 -0.01051 0.00000 -0.01399 2.03322 A11 2.12514 -0.00060 -0.00489 0.00000 -0.00821 2.11693 A12 2.09244 0.00218 0.00256 0.00000 -0.00017 2.09227 A13 2.13581 0.00248 -0.00656 0.00000 -0.00854 2.12728 A14 2.06876 -0.00106 -0.00032 0.00000 -0.00284 2.06592 A15 2.06554 -0.00165 -0.00228 0.00000 -0.00484 2.06070 A16 2.11597 -0.00036 -0.00461 0.00000 -0.00892 2.10705 A17 2.12075 -0.00064 0.00440 0.00000 0.00023 2.12098 A18 2.03058 -0.00055 -0.01229 0.00000 -0.01680 2.01378 D1 -3.02373 -0.00286 0.03840 0.00000 0.03849 -2.98524 D2 -0.02473 -0.00546 -0.04067 0.00000 -0.04053 -0.06527 D3 0.21726 0.00539 0.11322 0.00000 0.11377 0.33103 D4 -3.06693 0.00278 0.03415 0.00000 0.03474 -3.03219 D5 -3.13885 0.00227 -0.01279 0.00000 -0.01292 3.13142 D6 -0.08646 -0.01063 -0.09438 0.00000 -0.09386 -0.18032 D7 0.14541 0.00487 0.06633 0.00000 0.06620 0.21161 D8 -3.08539 -0.00804 -0.01526 0.00000 -0.01474 -3.10013 D9 -3.13108 0.00030 0.02259 0.00000 0.02289 -3.10819 D10 -0.16549 -0.00146 -0.06441 0.00000 -0.06382 -0.22931 D11 0.22101 0.00432 0.12631 0.00000 0.12586 0.34687 D12 -3.09659 0.00255 0.03930 0.00000 0.03916 -3.05743 D13 3.06844 0.00363 -0.01283 0.00000 -0.01315 3.05529 D14 -0.27071 -0.00593 -0.13597 0.00000 -0.13474 -0.40545 D15 0.10253 0.00534 0.07394 0.00000 0.07311 0.17565 D16 3.04657 -0.00422 -0.04919 0.00000 -0.04848 2.99809 Item Value Threshold Converged? Maximum Force 0.010673 0.000450 NO RMS Force 0.004827 0.000300 NO Maximum Displacement 0.292232 0.001800 NO RMS Displacement 0.087912 0.001200 NO Predicted change in Energy=-7.660156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336292 0.702906 -0.010468 2 1 0 -0.903909 0.488174 0.918421 3 1 0 0.641564 1.130442 0.120169 4 6 0 -0.941132 0.611270 -1.247262 5 6 0 -0.231527 0.692348 -2.448732 6 1 0 -1.997377 0.253725 -1.286511 7 1 0 -0.733167 0.607112 -3.433096 8 1 0 0.801069 0.996661 -2.442219 9 6 0 0.652891 -1.331236 -0.156102 10 1 0 1.245098 -1.262536 0.777737 11 1 0 -0.360605 -1.691147 -0.058485 12 6 0 1.262781 -1.321793 -1.393866 13 6 0 0.529600 -1.367984 -2.574107 14 1 0 2.335898 -1.022326 -1.453826 15 1 0 1.033200 -1.277446 -3.557772 16 1 0 -0.466186 -1.771928 -2.601716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109565 0.000000 3 H 1.075201 1.854239 0.000000 4 C 1.379814 2.169498 2.155072 0.000000 5 C 2.440537 3.439696 2.748358 1.397728 0.000000 6 H 2.142254 2.472319 3.116311 1.115811 2.159022 7 H 3.446893 4.356490 3.845706 2.195709 1.108098 8 H 2.700610 3.802553 2.570831 2.147490 1.076524 9 C 2.266590 2.624592 2.477159 2.739501 3.183276 10 H 2.642920 2.775430 2.554015 3.520137 4.051185 11 H 2.394658 2.449278 2.999604 2.655433 3.378016 12 C 2.927495 3.649273 2.948163 2.935209 2.720747 13 C 3.407433 4.206902 3.676111 2.800181 2.200000 14 H 3.492894 4.290165 3.159532 3.667455 3.243704 15 H 4.287268 5.187110 4.413451 3.578224 2.590288 16 H 3.585560 4.206070 4.130317 2.782041 2.480147 6 7 8 9 10 6 H 0.000000 7 H 2.516136 0.000000 8 H 3.117518 1.867476 0.000000 9 C 3.288442 4.051795 3.266098 0.000000 10 H 4.132047 5.014004 3.958441 1.107919 0.000000 11 H 2.823047 4.099853 3.775710 1.079925 1.860445 12 C 3.622487 3.444262 2.586011 1.379896 2.172483 13 C 3.267026 2.496686 2.383828 2.421425 3.428982 14 H 4.520351 3.998967 2.721935 2.147562 2.495480 15 H 4.085035 2.585953 2.543601 3.423286 4.340710 16 H 2.859647 2.534227 3.049010 2.725357 3.822129 11 12 13 14 15 11 H 0.000000 12 C 2.134255 0.000000 13 C 2.687983 1.390201 0.000000 14 H 3.108926 1.115730 2.153420 0.000000 15 H 3.789307 2.176503 1.108786 2.487709 0.000000 16 H 2.546703 2.156583 1.074952 3.119491 1.845729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553839 0.735181 -0.223342 2 1 0 -2.083398 1.507630 0.371657 3 1 0 -1.378766 0.971508 -1.257536 4 6 0 -1.324141 -0.523187 0.293991 5 6 0 -0.509061 -1.467510 -0.336518 6 1 0 -1.630337 -0.717562 1.349215 7 1 0 -0.328435 -2.470390 0.098781 8 1 0 -0.163882 -1.292613 -1.341091 9 6 0 0.537067 1.485835 0.226164 10 1 0 0.438820 2.470691 -0.271723 11 1 0 0.201237 1.428427 1.250938 12 6 0 1.364006 0.505085 -0.282181 13 6 0 1.466925 -0.748353 0.310238 14 1 0 1.761796 0.630954 -1.316963 15 1 0 2.073878 -1.548725 -0.159251 16 1 0 1.223338 -0.902237 1.345857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5504148 3.6101156 2.3138448 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 226.4373257549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.542098201 A.U. after 14 cycles Convg = 0.7403D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005126496 -0.019474640 0.010557430 2 1 0.006737895 0.007645789 -0.012177629 3 1 0.003168474 0.008042622 0.000202107 4 6 -0.018563141 0.009814973 -0.008021801 5 6 -0.008702154 -0.024181461 -0.011956636 6 1 0.014524442 0.006145824 0.000034799 7 1 0.005676165 0.008469820 0.013427276 8 1 0.000906651 0.013468370 -0.002768199 9 6 0.006938219 0.002651062 0.017787926 10 1 -0.007771532 -0.003405059 -0.011630277 11 1 0.001146796 -0.008898915 0.002469669 12 6 0.019612920 -0.003086093 0.003940500 13 6 0.006408191 0.019873182 -0.015346938 14 1 -0.014902141 -0.004827951 0.000605744 15 1 -0.005767543 -0.004736235 0.012493724 16 1 -0.004286747 -0.007501289 0.000382305 ------------------------------------------------------------------- Cartesian Forces: Max 0.024181461 RMS 0.010362701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015721149 RMS 0.006366632 Search for a local minimum. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.01215 0.02242 0.02262 0.02288 0.02305 Eigenvalues --- 0.02344 0.02435 0.02528 0.02571 0.03196 Eigenvalues --- 0.03647 0.03962 0.04928 0.09717 0.14515 Eigenvalues --- 0.15630 0.15785 0.15879 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.19438 0.20946 Eigenvalues --- 0.28327 0.34512 0.35373 0.36526 0.36643 Eigenvalues --- 0.36734 0.36949 0.36950 0.36950 0.38086 Eigenvalues --- 0.38909 0.45763 0.47544 0.47590 0.51161 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.70727942D-02. Quartic linear search produced a step of 0.09754. Iteration 1 RMS(Cart)= 0.10712647 RMS(Int)= 0.01033468 Iteration 2 RMS(Cart)= 0.01938957 RMS(Int)= 0.00460086 Iteration 3 RMS(Cart)= 0.00019902 RMS(Int)= 0.00459873 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00459873 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00459873 Iteration 1 RMS(Cart)= 0.00049450 RMS(Int)= 0.00007015 Iteration 2 RMS(Cart)= 0.00007849 RMS(Int)= 0.00007469 Iteration 3 RMS(Cart)= 0.00001248 RMS(Int)= 0.00007619 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00007644 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00007648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09677 -0.01512 0.00193 -0.03084 -0.02891 2.06787 R2 2.03183 0.00564 0.00010 0.01365 0.01300 2.04483 R3 2.60747 -0.00013 -0.00028 0.00029 -0.00025 2.60722 R4 4.28323 -0.00522 0.00000 0.00000 0.00000 4.28323 R5 4.52525 0.00148 0.01983 0.10856 0.12732 4.65257 R6 4.68115 0.00116 0.02681 0.09181 0.12028 4.80143 R7 2.64132 -0.00424 0.00056 -0.00605 -0.00499 2.63633 R8 2.10858 -0.01572 0.00211 -0.03183 -0.02972 2.07886 R9 5.01804 0.01152 0.00649 0.21028 0.21789 5.23593 R10 2.09400 -0.01515 0.00185 -0.03107 -0.02921 2.06479 R11 2.03434 0.00564 -0.00009 0.01136 0.01138 2.04572 R12 4.15740 -0.00444 0.00000 0.00000 0.00000 4.15740 R13 4.68680 0.00034 0.02569 0.10033 0.12536 4.81216 R14 4.88685 0.01200 0.01236 0.23581 0.24717 5.13402 R15 4.50478 -0.00497 0.02827 0.02698 0.05529 4.56007 R16 2.09366 -0.01417 0.00186 -0.02860 -0.02673 2.06693 R17 2.04076 0.00018 0.00014 -0.00034 0.00007 2.04084 R18 2.60763 0.00293 -0.00031 0.00598 0.00516 2.61278 R19 2.62710 0.00396 0.00048 0.01171 0.01240 2.63950 R20 2.10842 -0.01566 0.00210 -0.03181 -0.02971 2.07871 R21 2.09530 -0.01409 0.00189 -0.02848 -0.02659 2.06872 R22 2.03137 0.00662 0.00001 0.01389 0.01423 2.04559 A1 2.02694 0.00022 -0.00097 -0.01127 -0.02117 2.00577 A2 2.10982 0.00097 -0.00050 -0.00518 -0.01392 2.09589 A3 2.13409 -0.00242 0.00065 -0.01778 -0.02474 2.10935 A4 2.14611 -0.00462 -0.00057 -0.01719 -0.01731 2.12879 A5 2.05755 0.00301 -0.00033 0.01093 0.01010 2.06765 A6 2.05888 0.00184 -0.00028 0.00534 0.00484 2.06372 A7 2.12859 0.00118 -0.00030 -0.00929 -0.02507 2.10352 A8 2.09228 -0.00449 0.00011 -0.02777 -0.04269 2.04959 A9 2.05031 0.00157 -0.00066 -0.00979 -0.02804 2.02227 A10 2.03322 0.00122 -0.00136 -0.00498 -0.00658 2.02664 A11 2.11693 0.00210 -0.00080 0.00288 0.00186 2.11879 A12 2.09227 -0.00328 -0.00002 -0.00949 -0.01072 2.08155 A13 2.12728 -0.00130 -0.00083 0.00119 -0.00042 2.12685 A14 2.06592 0.00075 -0.00028 0.00292 0.00272 2.06865 A15 2.06070 0.00111 -0.00047 0.00224 0.00192 2.06262 A16 2.10705 0.00002 -0.00087 -0.01473 -0.02174 2.08531 A17 2.12098 -0.00263 0.00002 -0.02247 -0.02887 2.09211 A18 2.01378 0.00055 -0.00164 -0.01531 -0.02394 1.98984 D1 -2.98524 -0.00511 0.00375 -0.11152 -0.10640 -3.09164 D2 -0.06527 -0.00362 -0.00395 -0.11548 -0.11782 -0.18309 D3 0.33103 0.00348 0.01110 0.12987 0.13807 0.46910 D4 -3.03219 0.00498 0.00339 0.12591 0.12665 -2.90553 D5 3.13142 0.00750 -0.00126 0.15107 0.14635 -3.00542 D6 -0.18032 -0.00462 -0.00915 -0.17912 -0.18539 -0.36571 D7 0.21161 0.00586 0.00646 0.15437 0.15711 0.36871 D8 -3.10013 -0.00625 -0.00144 -0.17582 -0.17464 3.00842 D9 -3.10819 -0.00373 0.00223 -0.06335 -0.06097 3.11402 D10 -0.22931 -0.00108 -0.00622 -0.03506 -0.04136 -0.27066 D11 0.34687 -0.00407 0.01228 -0.01910 -0.00683 0.34004 D12 -3.05743 -0.00142 0.00382 0.00918 0.01279 -3.04464 D13 3.05529 0.00464 -0.00128 0.10921 0.10636 -3.12154 D14 -0.40545 -0.00295 -0.01314 -0.09052 -0.10280 -0.50825 D15 0.17565 0.00204 0.00713 0.08091 0.08669 0.26234 D16 2.99809 -0.00555 -0.00473 -0.11882 -0.12247 2.87562 Item Value Threshold Converged? Maximum Force 0.015721 0.000450 NO RMS Force 0.006416 0.000300 NO Maximum Displacement 0.309988 0.001800 NO RMS Displacement 0.117058 0.001200 NO Predicted change in Energy=-1.133497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284811 0.665014 -0.064334 2 1 0 -0.830574 0.587249 0.880926 3 1 0 0.687065 1.135305 0.007640 4 6 0 -0.968411 0.632863 -1.262325 5 6 0 -0.308214 0.669878 -2.490754 6 1 0 -2.032639 0.354489 -1.251480 7 1 0 -0.872260 0.771150 -3.421052 8 1 0 0.699266 1.065765 -2.503773 9 6 0 0.643717 -1.401889 -0.120706 10 1 0 1.206573 -1.408773 0.817102 11 1 0 -0.360808 -1.795820 -0.075186 12 6 0 1.283058 -1.320656 -1.343937 13 6 0 0.576062 -1.343761 -2.548336 14 1 0 2.336693 -1.005411 -1.366047 15 1 0 1.123296 -1.296018 -3.495257 16 1 0 -0.366106 -1.873141 -2.610318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094268 0.000000 3 H 1.082079 1.834727 0.000000 4 C 1.379683 2.148163 2.146126 0.000000 5 C 2.426538 3.412904 2.729317 1.395087 0.000000 6 H 2.135566 2.458921 3.097070 1.100086 2.146838 7 H 3.409386 4.306108 3.784181 2.165288 1.092638 8 H 2.660802 3.745073 2.512405 2.123615 1.082548 9 C 2.266590 2.670856 2.540808 2.835924 3.288695 10 H 2.702174 2.852744 2.719825 3.636323 4.190140 11 H 2.462031 2.610335 3.113903 2.770737 3.452159 12 C 2.835222 3.613525 2.865958 2.981947 2.794559 13 C 3.308556 4.179385 3.562457 2.818911 2.200000 14 H 3.370023 4.197265 3.031658 3.690313 3.326723 15 H 4.195194 5.149300 4.286248 3.616878 2.631159 16 H 3.595952 4.296281 4.124756 2.908592 2.546486 6 7 8 9 10 6 H 0.000000 7 H 2.495421 0.000000 8 H 3.088277 1.843337 0.000000 9 C 3.395054 4.232324 3.430949 0.000000 10 H 4.228547 5.199572 4.172398 1.093772 0.000000 11 H 2.966904 4.248028 3.900059 1.079964 1.844631 12 C 3.715980 3.651774 2.716806 1.382625 2.164187 13 C 3.372122 2.707788 2.413085 2.429268 3.424608 14 H 4.577500 4.204354 2.874953 2.138747 2.491186 15 H 4.209351 2.874184 2.596317 3.410103 4.314637 16 H 3.096144 2.811717 3.127864 2.727634 3.799495 11 12 13 14 15 11 H 0.000000 12 C 2.130213 0.000000 13 C 2.683012 1.396765 0.000000 14 H 3.093150 1.100007 2.147582 0.000000 15 H 3.761550 2.157385 1.094717 2.467857 0.000000 16 H 2.536317 2.151441 1.082481 3.099401 1.826064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151283 -1.170167 -0.258337 2 1 0 1.481355 -2.093270 0.227826 3 1 0 0.938966 -1.262270 -1.315377 4 6 0 1.463696 0.053717 0.296669 5 6 0 1.013758 1.252471 -0.257240 6 1 0 1.889420 0.076284 1.310789 7 1 0 1.376531 2.210294 0.123323 8 1 0 0.715436 1.240109 -1.297798 9 6 0 -1.053397 -1.252214 0.261357 10 1 0 -1.340175 -2.213018 -0.175622 11 1 0 -0.753235 -1.272323 1.298575 12 6 0 -1.455313 -0.055645 -0.302858 13 6 0 -1.121949 1.176084 0.265178 14 1 0 -1.846117 -0.064765 -1.331063 15 1 0 -1.476810 2.099362 -0.203903 16 1 0 -0.973835 1.254124 1.334635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5195099 3.5616682 2.2791527 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 225.5855534502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.550891983 A.U. after 15 cycles Convg = 0.7943D-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 -0.001581377 -0.004592634 0.010957548 2 1 0.002574739 0.001102048 -0.003713816 3 1 0.001580348 0.001236335 -0.000517021 4 6 -0.010879149 0.003042232 -0.001926061 5 6 0.006796621 -0.009605378 -0.003238427 6 1 0.006076176 0.000972468 0.000032850 7 1 0.003138855 -0.003937563 0.002409656 8 1 -0.000783186 0.007146667 -0.003372528 9 6 0.001189869 0.006153925 0.004088844 10 1 -0.002890460 0.001034730 -0.004084083 11 1 -0.000880975 -0.006237636 0.002002950 12 6 0.007892978 -0.004313902 0.001354096 13 6 -0.001605629 0.010643324 -0.009084032 14 1 -0.005993394 -0.001652599 0.000285742 15 1 -0.002466271 0.000245312 0.003983324 16 1 -0.002169144 -0.001237329 0.000820959 ------------------------------------------------------------------- Cartesian Forces: Max 0.010957548 RMS 0.004691589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012792306 RMS 0.003386241 Search for a local minimum. Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 7.76D-01 RLast= 6.26D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01567 0.02248 0.02270 0.02315 0.02360 Eigenvalues --- 0.02489 0.02595 0.02719 0.03030 0.03356 Eigenvalues --- 0.03711 0.04230 0.06463 0.10022 0.14269 Eigenvalues --- 0.15380 0.15765 0.15800 0.15985 0.15996 Eigenvalues --- 0.16000 0.16000 0.16036 0.19519 0.20758 Eigenvalues --- 0.28324 0.31687 0.34176 0.35155 0.36526 Eigenvalues --- 0.36695 0.36849 0.36950 0.36950 0.36974 Eigenvalues --- 0.38228 0.45899 0.47565 0.47962 0.52016 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.59064770D-03. Quartic linear search produced a step of 0.02165. Iteration 1 RMS(Cart)= 0.03574704 RMS(Int)= 0.00116377 Iteration 2 RMS(Cart)= 0.00135329 RMS(Int)= 0.00033559 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00033559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033559 Iteration 1 RMS(Cart)= 0.00004742 RMS(Int)= 0.00000590 Iteration 2 RMS(Cart)= 0.00000665 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000640 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06787 -0.00456 -0.00063 -0.01679 -0.01741 2.05045 R2 2.04483 0.00095 0.00028 0.00877 0.00879 2.05363 R3 2.60722 0.00646 -0.00001 0.01223 0.01217 2.61940 R4 4.28323 -0.00223 0.00000 0.00000 0.00000 4.28323 R5 4.65257 0.00231 0.00276 0.07797 0.08023 4.73279 R6 4.80143 0.00212 0.00260 0.04894 0.05209 4.85352 R7 2.63633 0.00565 -0.00011 0.00974 0.00967 2.64600 R8 2.07886 -0.00612 -0.00064 -0.02152 -0.02216 2.05670 R9 5.23593 -0.00046 0.00472 0.11685 0.12171 5.35764 R10 2.06479 -0.00404 -0.00063 -0.01564 -0.01627 2.04851 R11 2.04572 -0.00054 0.00025 0.00397 0.00441 2.05013 R12 4.15740 -0.01279 0.00000 0.00000 0.00000 4.15740 R13 4.81216 -0.00004 0.00271 0.03539 0.03845 4.85061 R14 5.13402 -0.00150 0.00535 0.13480 0.14010 5.27412 R15 4.56007 0.00644 0.00120 0.11950 0.12030 4.68037 R16 2.06693 -0.00500 -0.00058 -0.01766 -0.01824 2.04869 R17 2.04084 0.00233 0.00000 0.00740 0.00759 2.04842 R18 2.61278 0.00249 0.00011 0.00589 0.00596 2.61875 R19 2.63950 0.00421 0.00027 0.00914 0.00941 2.64891 R20 2.07871 -0.00622 -0.00064 -0.02169 -0.02233 2.05638 R21 2.06872 -0.00466 -0.00058 -0.01646 -0.01704 2.05168 R22 2.04559 0.00246 0.00031 0.01161 0.01173 2.05733 A1 2.00577 0.00002 -0.00046 -0.00511 -0.00626 1.99951 A2 2.09589 0.00089 -0.00030 0.00197 0.00105 2.09694 A3 2.10935 -0.00065 -0.00054 -0.01463 -0.01557 2.09378 A4 2.12879 0.00222 -0.00037 -0.00294 -0.00391 2.12488 A5 2.06765 -0.00193 0.00022 -0.00686 -0.00732 2.06033 A6 2.06372 -0.00072 0.00010 -0.00315 -0.00363 2.06009 A7 2.10352 0.00015 -0.00054 0.01072 0.00966 2.11318 A8 2.04959 0.00448 -0.00092 0.01544 0.01384 2.06343 A9 2.02227 -0.00340 -0.00061 -0.00904 -0.01022 2.01205 A10 2.02664 -0.00156 -0.00014 -0.01069 -0.01118 2.01546 A11 2.11879 -0.00082 0.00004 -0.00476 -0.00504 2.11375 A12 2.08155 0.00177 -0.00023 -0.00026 -0.00107 2.08047 A13 2.12685 0.00213 -0.00001 0.00252 0.00211 2.12896 A14 2.06865 -0.00118 0.00006 -0.00610 -0.00631 2.06234 A15 2.06262 -0.00141 0.00004 -0.00659 -0.00689 2.05573 A16 2.08531 0.00080 -0.00047 0.00440 0.00376 2.08908 A17 2.09211 -0.00135 -0.00063 -0.01149 -0.01212 2.07999 A18 1.98984 0.00063 -0.00052 0.00318 0.00248 1.99232 D1 -3.09164 0.00048 -0.00230 -0.00147 -0.00373 -3.09537 D2 -0.18309 -0.00180 -0.00255 -0.06643 -0.06876 -0.25185 D3 0.46910 -0.00025 0.00299 0.04883 0.05119 0.52029 D4 -2.90553 -0.00253 0.00274 -0.01613 -0.01384 -2.91938 D5 -3.00542 -0.00505 0.00317 -0.11045 -0.10737 -3.11279 D6 -0.36571 -0.00332 -0.00401 -0.07595 -0.08019 -0.44590 D7 0.36871 -0.00262 0.00340 -0.04515 -0.04188 0.32683 D8 3.00842 -0.00089 -0.00378 -0.01065 -0.01470 2.99372 D9 3.11402 0.00231 -0.00132 0.04008 0.03881 -3.13036 D10 -0.27066 -0.00006 -0.00090 -0.00936 -0.01019 -0.28085 D11 0.34004 0.00453 -0.00015 0.09174 0.09180 0.43184 D12 -3.04464 0.00216 0.00028 0.04230 0.04280 -3.00184 D13 -3.12154 -0.00146 0.00230 -0.03130 -0.02902 3.13263 D14 -0.50825 -0.00111 -0.00223 -0.03857 -0.04048 -0.54873 D15 0.26234 0.00087 0.00188 0.01792 0.01974 0.28207 D16 2.87562 0.00122 -0.00265 0.01065 0.00827 2.88389 Item Value Threshold Converged? Maximum Force 0.006669 0.000450 NO RMS Force 0.002927 0.000300 NO Maximum Displacement 0.128465 0.001800 NO RMS Displacement 0.036217 0.001200 NO Predicted change in Energy=-1.995291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290107 0.664695 -0.049062 2 1 0 -0.840320 0.595270 0.883561 3 1 0 0.672030 1.163703 0.030117 4 6 0 -0.966528 0.653122 -1.258882 5 6 0 -0.287474 0.685904 -2.482967 6 1 0 -2.007933 0.336900 -1.259936 7 1 0 -0.828042 0.703170 -3.422436 8 1 0 0.701600 1.130885 -2.509286 9 6 0 0.642194 -1.399994 -0.121863 10 1 0 1.208543 -1.389488 0.802502 11 1 0 -0.346777 -1.839134 -0.057803 12 6 0 1.278037 -1.342445 -1.351815 13 6 0 0.563376 -1.341525 -2.557696 14 1 0 2.317671 -1.022083 -1.378053 15 1 0 1.099178 -1.286947 -3.500396 16 1 0 -0.383542 -1.875791 -2.613821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085053 0.000000 3 H 1.086732 1.827207 0.000000 4 C 1.386125 2.146937 2.146412 0.000000 5 C 2.433999 3.412824 2.732130 1.400205 0.000000 6 H 2.127109 2.454518 3.087077 1.088357 2.139530 7 H 3.416212 4.307367 3.792417 2.168559 1.084026 8 H 2.693236 3.765078 2.539787 2.138789 1.084882 9 C 2.266590 2.681381 2.568372 2.845362 3.284824 10 H 2.681564 2.853712 2.720884 3.626637 4.164088 11 H 2.504486 2.656327 3.172180 2.835141 3.501536 12 C 2.860919 3.638555 2.925365 3.004829 2.800809 13 C 3.323642 4.190917 3.603436 2.829513 2.200000 14 H 3.378157 4.207569 3.077131 3.688696 3.305275 15 H 4.201276 5.150094 4.318872 3.613225 2.617271 16 H 3.611203 4.306561 4.164512 2.927650 2.566833 6 7 8 9 10 6 H 0.000000 7 H 2.490523 0.000000 8 H 3.087533 1.832100 0.000000 9 C 3.366776 4.180750 3.479751 0.000000 10 H 4.192825 5.135854 4.192519 1.084119 0.000000 11 H 2.989931 4.244488 3.991225 1.083979 1.833392 12 C 3.691374 3.592712 2.790946 1.385782 2.155952 13 C 3.333605 2.620037 2.476744 2.437809 3.421911 14 H 4.535597 4.129348 2.920042 2.127922 2.473858 15 H 4.160610 2.771429 2.643157 3.411172 4.305509 16 H 3.060662 2.739065 3.198213 2.736488 3.800327 11 12 13 14 15 11 H 0.000000 12 C 2.135694 0.000000 13 C 2.706559 1.401745 0.000000 14 H 3.083815 1.088191 2.138025 0.000000 15 H 3.774539 2.156726 1.085700 2.461547 0.000000 16 H 2.556545 2.153593 1.088690 3.090711 1.825161 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200222 1.139278 -0.242362 2 1 0 -1.566976 2.037481 0.243502 3 1 0 -1.033679 1.239892 -1.311533 4 6 0 -1.470542 -0.106492 0.302000 5 6 0 -0.968306 -1.283529 -0.266256 6 1 0 -1.837918 -0.148912 1.325600 7 1 0 -1.208254 -2.253969 0.153012 8 1 0 -0.731943 -1.281871 -1.325076 9 6 0 1.008044 1.289769 0.245840 10 1 0 1.242724 2.244629 -0.210758 11 1 0 0.763251 1.325201 1.301223 12 6 0 1.465420 0.102179 -0.302636 13 6 0 1.161987 -1.143100 0.264902 14 1 0 1.831215 0.117008 -1.327396 15 1 0 1.533028 -2.051070 -0.200569 16 1 0 1.030269 -1.217017 1.343063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4966308 3.5423159 2.2665646 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 225.1385356065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.552909783 A.U. after 15 cycles Convg = 0.5987D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002664909 -0.000581910 0.000393837 2 1 -0.000701569 -0.000539229 0.001434751 3 1 0.000096162 -0.001258100 -0.000437401 4 6 0.001272308 -0.000051842 -0.002211353 5 6 0.006399585 -0.011917561 0.002156087 6 1 -0.001494951 -0.000217260 -0.000272349 7 1 -0.001413988 0.000286517 -0.001258095 8 1 -0.000693696 0.003432961 -0.001849945 9 6 -0.003575258 0.003419503 -0.001484316 10 1 0.001011811 0.000440138 0.001402032 11 1 0.000086793 -0.002649732 0.001317033 12 6 -0.001625390 -0.001154639 -0.000312812 13 6 -0.004819874 0.008331731 0.001663859 14 1 0.001582892 0.000474637 0.000062534 15 1 0.000808624 0.000008025 -0.001021836 16 1 0.000401644 0.001976762 0.000417975 ------------------------------------------------------------------- Cartesian Forces: Max 0.011917561 RMS 0.002794580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011227730 RMS 0.001936130 Search for a local minimum. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.01D+00 RLast= 3.25D-01 DXMaxT set to 9.76D-01 Eigenvalues --- 0.01360 0.02248 0.02283 0.02325 0.02408 Eigenvalues --- 0.02434 0.02661 0.02873 0.03066 0.03451 Eigenvalues --- 0.03696 0.04217 0.06370 0.10472 0.14351 Eigenvalues --- 0.15217 0.15667 0.15715 0.15989 0.15996 Eigenvalues --- 0.15998 0.16000 0.16287 0.19493 0.20780 Eigenvalues --- 0.28453 0.33777 0.34840 0.35075 0.36528 Eigenvalues --- 0.36713 0.36833 0.36950 0.36955 0.36978 Eigenvalues --- 0.38251 0.46071 0.47558 0.47750 0.51996 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.29553335D-04. Quartic linear search produced a step of 0.10777. Iteration 1 RMS(Cart)= 0.02944348 RMS(Int)= 0.00044855 Iteration 2 RMS(Cart)= 0.00060926 RMS(Int)= 0.00009216 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00009216 Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05045 0.00163 -0.00188 0.00395 0.00207 2.05253 R2 2.05363 -0.00075 0.00095 -0.00007 0.00077 2.05440 R3 2.61940 0.00118 0.00131 0.00456 0.00585 2.62525 R4 4.28323 -0.00591 0.00000 0.00000 0.00000 4.28323 R5 4.73279 0.00157 0.00865 0.07877 0.08721 4.82001 R6 4.85352 0.00046 0.00561 0.01284 0.01868 4.87220 R7 2.64600 -0.00003 0.00104 0.00078 0.00184 2.64785 R8 2.05670 0.00149 -0.00239 0.00330 0.00091 2.05761 R9 5.35764 0.00161 0.01312 0.04752 0.06070 5.41834 R10 2.04851 0.00179 -0.00175 0.00450 0.00275 2.05126 R11 2.05013 -0.00014 0.00048 -0.00018 0.00038 2.05051 R12 4.15740 -0.01123 0.00000 0.00000 0.00000 4.15740 R13 4.85061 -0.00149 0.00414 -0.00882 -0.00454 4.84607 R14 5.27412 0.00172 0.01510 0.09232 0.10739 5.38152 R15 4.68037 0.00140 0.01296 0.05391 0.06672 4.74708 R16 2.04869 0.00172 -0.00197 0.00417 0.00221 2.05090 R17 2.04842 0.00012 0.00082 0.00067 0.00157 2.04999 R18 2.61875 0.00053 0.00064 0.00260 0.00322 2.62196 R19 2.64891 -0.00091 0.00101 -0.00005 0.00097 2.64988 R20 2.05638 0.00165 -0.00241 0.00374 0.00133 2.05772 R21 2.05168 0.00130 -0.00184 0.00301 0.00118 2.05285 R22 2.05733 -0.00056 0.00126 -0.00109 0.00011 2.05743 A1 1.99951 0.00018 -0.00067 0.00365 0.00283 2.00235 A2 2.09694 0.00037 0.00011 0.00574 0.00572 2.10267 A3 2.09378 0.00018 -0.00168 0.00231 0.00059 2.09438 A4 2.12488 0.00147 -0.00042 0.00638 0.00591 2.13079 A5 2.06033 -0.00050 -0.00079 -0.00096 -0.00185 2.05848 A6 2.06009 -0.00080 -0.00039 -0.00375 -0.00419 2.05590 A7 2.11318 -0.00159 0.00104 -0.01436 -0.01346 2.09971 A8 2.06343 0.00167 0.00149 0.00924 0.01053 2.07397 A9 2.01205 -0.00042 -0.00110 -0.00885 -0.01011 2.00194 A10 2.01546 -0.00028 -0.00120 -0.00425 -0.00547 2.00999 A11 2.11375 -0.00057 -0.00054 -0.00509 -0.00565 2.10809 A12 2.08047 0.00113 -0.00012 0.01356 0.01331 2.09378 A13 2.12896 0.00061 0.00023 0.00630 0.00646 2.13542 A14 2.06234 -0.00035 -0.00068 -0.00276 -0.00344 2.05889 A15 2.05573 -0.00021 -0.00074 -0.00256 -0.00334 2.05239 A16 2.08908 -0.00013 0.00041 -0.00084 -0.00045 2.08863 A17 2.07999 -0.00016 -0.00131 0.00037 -0.00089 2.07910 A18 1.99232 0.00031 0.00027 0.00158 0.00184 1.99416 D1 -3.09537 0.00011 -0.00040 -0.00042 -0.00082 -3.09619 D2 -0.25185 0.00063 -0.00741 0.00526 -0.00211 -0.25396 D3 0.52029 -0.00167 0.00552 -0.02942 -0.02411 0.49617 D4 -2.91938 -0.00115 -0.00149 -0.02374 -0.02541 -2.94478 D5 -3.11279 0.00045 -0.01157 0.00496 -0.00664 -3.11943 D6 -0.44590 -0.00041 -0.00864 -0.03011 -0.03886 -0.48476 D7 0.32683 -0.00011 -0.00451 -0.00117 -0.00573 0.32111 D8 2.99372 -0.00098 -0.00158 -0.03625 -0.03795 2.95578 D9 -3.13036 0.00031 0.00418 0.01739 0.02158 -3.10878 D10 -0.28085 0.00049 -0.00110 0.02076 0.01966 -0.26118 D11 0.43184 -0.00039 0.00989 0.00680 0.01680 0.44863 D12 -3.00184 -0.00021 0.00461 0.01018 0.01489 -2.98696 D13 3.13263 0.00018 -0.00313 0.01661 0.01348 -3.13707 D14 -0.54873 0.00031 -0.00436 0.01935 0.01508 -0.53365 D15 0.28207 0.00003 0.00213 0.01329 0.01541 0.29749 D16 2.88389 0.00016 0.00089 0.01602 0.01701 2.90091 Item Value Threshold Converged? Maximum Force 0.002193 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.078322 0.001800 NO RMS Displacement 0.029791 0.001200 NO Predicted change in Energy=-4.031089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269016 0.669125 -0.051131 2 1 0 -0.808745 0.596464 0.888623 3 1 0 0.699709 1.157735 0.017451 4 6 0 -0.953383 0.650193 -1.259940 5 6 0 -0.288111 0.687934 -2.492536 6 1 0 -1.991798 0.322747 -1.253269 7 1 0 -0.852571 0.692547 -3.419699 8 1 0 0.681187 1.172332 -2.549338 9 6 0 0.617833 -1.415740 -0.116460 10 1 0 1.179878 -1.385257 0.811454 11 1 0 -0.360296 -1.879877 -0.048251 12 6 0 1.264897 -1.339670 -1.341464 13 6 0 0.568911 -1.337189 -2.558806 14 1 0 2.300552 -1.003509 -1.351906 15 1 0 1.120056 -1.280300 -3.493205 16 1 0 -0.377199 -1.871292 -2.629359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086151 0.000000 3 H 1.087139 1.830136 0.000000 4 C 1.389221 2.154095 2.149893 0.000000 5 C 2.441552 3.422230 2.737980 1.401179 0.000000 6 H 2.129106 2.462161 3.091302 1.088840 2.138152 7 H 3.418821 4.309616 3.799997 2.162525 1.085481 8 H 2.719768 3.790922 2.566897 2.146391 1.085083 9 C 2.266590 2.663509 2.578257 2.836255 3.300290 10 H 2.657787 2.808522 2.706994 3.603406 4.167669 11 H 2.550637 2.685349 3.217921 2.867263 3.545898 12 C 2.837799 3.608585 2.898813 2.981101 2.801424 13 C 3.319014 4.185895 3.588712 2.820305 2.200000 14 H 3.330525 4.153024 3.018081 3.651203 3.295936 15 H 4.192571 5.142269 4.294813 3.607413 2.618820 16 H 3.621143 4.318824 4.164173 2.926633 2.564429 6 7 8 9 10 6 H 0.000000 7 H 2.475481 0.000000 8 H 3.089731 1.827604 0.000000 9 C 3.335393 4.185492 3.552607 0.000000 10 H 4.152095 5.133301 4.252632 1.085287 0.000000 11 H 2.994231 4.269234 4.081188 1.084810 1.831905 12 C 3.657522 3.596197 2.847776 1.387484 2.155078 13 C 3.319193 2.623276 2.512049 2.444098 3.425529 14 H 4.493657 4.134557 2.964873 2.127863 2.466124 15 H 4.155804 2.790840 2.664376 3.416574 4.306354 16 H 3.051944 2.724681 3.223388 2.740853 3.807875 11 12 13 14 15 11 H 0.000000 12 C 2.146037 0.000000 13 C 2.731451 1.402257 0.000000 14 H 3.089927 1.088896 2.136945 0.000000 15 H 3.797189 2.157428 1.086323 2.460762 0.000000 16 H 2.581177 2.153549 1.088746 3.091162 1.826820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153015 -1.178609 -0.254531 2 1 0 1.473781 -2.099172 0.224423 3 1 0 0.981920 -1.258720 -1.325129 4 6 0 1.460337 0.053201 0.309502 5 6 0 1.018282 1.259219 -0.250329 6 1 0 1.807305 0.069525 1.341451 7 1 0 1.292676 2.206583 0.202966 8 1 0 0.835178 1.303971 -1.318915 9 6 0 -1.053548 -1.259051 0.257362 10 1 0 -1.298179 -2.205200 -0.214661 11 1 0 -0.848165 -1.313762 1.321146 12 6 0 -1.453496 -0.057857 -0.310341 13 6 0 -1.122643 1.184061 0.250462 14 1 0 -1.792065 -0.069846 -1.345195 15 1 0 -1.462483 2.097996 -0.228422 16 1 0 -1.001651 1.262834 1.329593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4635721 3.5657414 2.2720670 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 225.0623423263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.553293608 A.U. after 15 cycles Convg = 0.4555D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039957 -0.002750214 -0.002039011 2 1 -0.000696175 0.000249053 0.000413027 3 1 -0.000173941 -0.001291020 -0.000377940 4 6 0.002087075 0.001505465 0.000585352 5 6 0.003931512 -0.011207561 0.001644752 6 1 -0.001144220 -0.000132325 -0.000024094 7 1 -0.000871860 -0.000099235 -0.000767164 8 1 0.000253277 0.001562927 -0.000653500 9 6 -0.000343588 0.005161954 -0.001729537 10 1 0.000908200 -0.000496426 0.000692361 11 1 -0.000324946 -0.000910685 0.000158567 12 6 -0.001547689 -0.002697105 -0.000180949 13 6 -0.004097800 0.008916137 0.002391743 14 1 0.001122214 0.000279438 0.000216002 15 1 0.000493059 0.000097598 -0.000600617 16 1 0.000444841 0.001811999 0.000271009 ------------------------------------------------------------------- Cartesian Forces: Max 0.011207561 RMS 0.002582660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008820098 RMS 0.001443371 Search for a local minimum. Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 9.52D-01 RLast= 1.87D-01 DXMaxT set to 9.76D-01 Eigenvalues --- 0.00859 0.02248 0.02275 0.02317 0.02327 Eigenvalues --- 0.02421 0.02646 0.02861 0.03000 0.03543 Eigenvalues --- 0.04034 0.05297 0.07037 0.10646 0.14413 Eigenvalues --- 0.15193 0.15675 0.15709 0.15981 0.15997 Eigenvalues --- 0.16000 0.16119 0.16270 0.19457 0.20808 Eigenvalues --- 0.27883 0.33630 0.34883 0.35026 0.36527 Eigenvalues --- 0.36726 0.36820 0.36941 0.36961 0.36980 Eigenvalues --- 0.38363 0.46246 0.47576 0.47947 0.55868 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.63571075D-04. Quartic linear search produced a step of 0.05334. Iteration 1 RMS(Cart)= 0.02179250 RMS(Int)= 0.00028633 Iteration 2 RMS(Cart)= 0.00034867 RMS(Int)= 0.00012318 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012318 Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05253 0.00069 0.00011 0.00128 0.00139 2.05392 R2 2.05440 -0.00024 0.00004 0.00094 0.00095 2.05534 R3 2.62525 -0.00225 0.00031 -0.00060 -0.00030 2.62495 R4 4.28323 -0.00098 0.00000 0.00000 0.00000 4.28323 R5 4.82001 -0.00143 0.00465 0.01684 0.02142 4.84143 R6 4.87220 -0.00110 0.00100 -0.03232 -0.03124 4.84096 R7 2.64785 -0.00068 0.00010 -0.00039 -0.00028 2.64756 R8 2.05761 0.00113 0.00005 0.00150 0.00155 2.05916 R9 5.41834 0.00129 0.00324 0.06015 0.06342 5.48177 R10 2.05126 0.00110 0.00015 0.00291 0.00306 2.05432 R11 2.05051 0.00065 0.00002 0.00215 0.00219 2.05270 R12 4.15740 -0.00882 0.00000 0.00000 0.00000 4.15740 R13 4.84607 -0.00254 -0.00024 -0.04873 -0.04895 4.79712 R14 5.38152 0.00032 0.00573 0.08732 0.09302 5.47454 R15 4.74708 0.00049 0.00356 0.04316 0.04668 4.79377 R16 2.05090 0.00104 0.00012 0.00223 0.00235 2.05325 R17 2.04999 0.00107 0.00008 0.00445 0.00455 2.05455 R18 2.62196 -0.00156 0.00017 -0.00066 -0.00050 2.62146 R19 2.64988 -0.00153 0.00005 -0.00278 -0.00273 2.64716 R20 2.05772 0.00115 0.00007 0.00175 0.00182 2.05954 R21 2.05285 0.00078 0.00006 0.00106 0.00112 2.05397 R22 2.05743 0.00003 0.00001 -0.00029 -0.00030 2.05714 A1 2.00235 0.00042 0.00015 0.00188 0.00200 2.00434 A2 2.10267 -0.00040 0.00031 -0.00137 -0.00110 2.10157 A3 2.09438 -0.00015 0.00003 -0.00572 -0.00569 2.08869 A4 2.13079 0.00040 0.00031 0.00317 0.00349 2.13428 A5 2.05848 -0.00024 -0.00010 -0.00243 -0.00255 2.05593 A6 2.05590 -0.00012 -0.00022 -0.00302 -0.00325 2.05264 A7 2.09971 -0.00079 -0.00072 -0.01050 -0.01127 2.08844 A8 2.07397 0.00063 0.00056 0.00898 0.00948 2.08345 A9 2.00194 -0.00007 -0.00054 -0.00594 -0.00654 1.99540 A10 2.00999 0.00052 -0.00029 -0.00715 -0.00796 2.00202 A11 2.10809 -0.00030 -0.00030 -0.01165 -0.01242 2.09567 A12 2.09378 -0.00074 0.00071 -0.00192 -0.00173 2.09205 A13 2.13542 -0.00094 0.00034 0.00012 0.00039 2.13581 A14 2.05889 0.00013 -0.00018 -0.00381 -0.00403 2.05486 A15 2.05239 0.00068 -0.00018 -0.00109 -0.00132 2.05107 A16 2.08863 -0.00006 -0.00002 -0.00017 -0.00019 2.08844 A17 2.07910 -0.00053 -0.00005 -0.00310 -0.00313 2.07597 A18 1.99416 0.00022 0.00010 0.00284 0.00294 1.99710 D1 -3.09619 -0.00040 -0.00004 -0.00880 -0.00884 -3.10503 D2 -0.25396 -0.00029 -0.00011 -0.01808 -0.01818 -0.27214 D3 0.49617 -0.00015 -0.00129 0.00399 0.00262 0.49880 D4 -2.94478 -0.00004 -0.00136 -0.00530 -0.00672 -2.95150 D5 -3.11943 -0.00004 -0.00035 -0.02407 -0.02443 3.13933 D6 -0.48476 -0.00054 -0.00207 -0.04202 -0.04413 -0.52889 D7 0.32111 -0.00013 -0.00031 -0.01489 -0.01522 0.30589 D8 2.95578 -0.00063 -0.00202 -0.03285 -0.03492 2.92086 D9 -3.10878 -0.00040 0.00115 0.00563 0.00687 -3.10191 D10 -0.26118 -0.00078 0.00105 -0.01341 -0.01225 -0.27344 D11 0.44863 0.00092 0.00090 0.06482 0.06563 0.51427 D12 -2.98696 0.00055 0.00079 0.04579 0.04651 -2.94044 D13 -3.13707 -0.00024 0.00072 -0.00693 -0.00622 3.13990 D14 -0.53365 -0.00093 0.00080 -0.00694 -0.00613 -0.53978 D15 0.29749 0.00021 0.00082 0.01247 0.01330 0.31079 D16 2.90091 -0.00047 0.00091 0.01246 0.01338 2.91429 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.065926 0.001800 NO RMS Displacement 0.021826 0.001200 NO Predicted change in Energy=-2.336030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283207 0.666352 -0.049143 2 1 0 -0.834351 0.604530 0.885596 3 1 0 0.688930 1.148495 0.024664 4 6 0 -0.956361 0.658366 -1.264172 5 6 0 -0.283631 0.692934 -2.492636 6 1 0 -1.996184 0.332604 -1.266864 7 1 0 -0.853374 0.682919 -3.418421 8 1 0 0.673582 1.201744 -2.561763 9 6 0 0.626398 -1.408686 -0.114458 10 1 0 1.204502 -1.388677 0.805295 11 1 0 -0.342528 -1.894876 -0.031716 12 6 0 1.270825 -1.357098 -1.341825 13 6 0 0.571824 -1.332959 -2.555537 14 1 0 2.312971 -1.038395 -1.354511 15 1 0 1.121710 -1.290824 -3.492146 16 1 0 -0.389200 -1.840186 -2.620196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086886 0.000000 3 H 1.087640 1.832345 0.000000 4 C 1.389063 2.153901 2.146697 0.000000 5 C 2.443638 3.423969 2.736825 1.401030 0.000000 6 H 2.128032 2.461074 3.089265 1.089660 2.136631 7 H 3.417220 4.304773 3.801354 2.156849 1.087099 8 H 2.741414 3.809832 2.587020 2.153072 1.086243 9 C 2.266590 2.680846 2.561725 2.845992 3.301619 10 H 2.677029 2.852410 2.704152 3.625246 4.174206 11 H 2.561975 2.707468 3.213906 2.900825 3.571605 12 C 2.860139 3.638841 2.912712 3.004744 2.818392 13 C 3.318182 4.191968 3.581726 2.822827 2.200000 14 H 3.369019 4.197966 3.053215 3.684521 3.321923 15 H 4.202213 5.155887 4.301805 3.616848 2.628554 16 H 3.592253 4.297136 4.133989 2.898834 2.538526 6 7 8 9 10 6 H 0.000000 7 H 2.461286 0.000000 8 H 3.091895 1.826099 0.000000 9 C 3.352322 4.180993 3.578529 0.000000 10 H 4.183424 5.134797 4.281266 1.086531 0.000000 11 H 3.036748 4.286696 4.125854 1.087219 1.830335 12 C 3.678867 3.603629 2.897002 1.387219 2.148376 13 C 3.321060 2.615248 2.536752 2.442863 3.420318 14 H 4.522846 4.153117 3.027090 2.125882 2.452787 15 H 4.160367 2.793216 2.698022 3.415845 4.299352 16 H 3.022404 2.686760 3.222772 2.737947 3.804962 11 12 13 14 15 11 H 0.000000 12 C 2.146742 0.000000 13 C 2.742529 1.400815 0.000000 14 H 3.087882 1.089862 2.135608 0.000000 15 H 3.805712 2.156503 1.086915 2.460143 0.000000 16 H 2.589478 2.150184 1.088589 3.089749 1.828918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139641 1.197295 -0.248033 2 1 0 -1.462900 2.118242 0.230173 3 1 0 -0.956453 1.277497 -1.317131 4 6 0 -1.470152 -0.034431 0.302519 5 6 0 -1.038265 -1.244223 -0.256733 6 1 0 -1.822806 -0.052075 1.333384 7 1 0 -1.320547 -2.184133 0.210889 8 1 0 -0.878168 -1.308311 -1.329200 9 6 0 1.071583 1.244725 0.247617 10 1 0 1.351070 2.178421 -0.232643 11 1 0 0.885670 1.321133 1.316094 12 6 0 1.472979 0.034530 -0.298905 13 6 0 1.101261 -1.197951 0.253454 14 1 0 1.833461 0.037177 -1.327420 15 1 0 1.439713 -2.119968 -0.212077 16 1 0 0.944373 -1.267651 1.328421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4714196 3.5385335 2.2579344 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 224.7633588583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.553441197 A.U. after 15 cycles Convg = 0.4099D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002065918 -0.002005601 -0.001781151 2 1 -0.000110350 -0.000358561 0.000076544 3 1 -0.000681359 -0.001007718 0.000066721 4 6 0.001873292 -0.000592847 0.000776139 5 6 0.003221838 -0.010016193 -0.000569099 6 1 -0.000691434 -0.000112347 -0.000061532 7 1 -0.000212333 0.000227031 -0.000178026 8 1 0.000335913 -0.000074525 0.000281969 9 6 -0.001908856 0.001129051 0.000893558 10 1 0.000118915 0.000228805 0.000553321 11 1 0.000263473 0.001110248 -0.000150492 12 6 -0.000577026 0.001698990 -0.000387029 13 6 -0.005221876 0.008236605 0.001107085 14 1 0.000643597 0.000208957 -0.000014283 15 1 0.000024548 0.000257839 -0.000410260 16 1 0.000855739 0.001070267 -0.000203465 ------------------------------------------------------------------- Cartesian Forces: Max 0.010016193 RMS 0.002232046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010645065 RMS 0.001710364 Search for a local minimum. Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 6.32D-01 RLast= 1.76D-01 DXMaxT set to 9.76D-01 Eigenvalues --- 0.00946 0.02201 0.02271 0.02304 0.02333 Eigenvalues --- 0.02455 0.02679 0.02921 0.03039 0.03531 Eigenvalues --- 0.04092 0.05519 0.07210 0.10787 0.14536 Eigenvalues --- 0.15320 0.15648 0.15798 0.15992 0.15997 Eigenvalues --- 0.16043 0.16186 0.16235 0.19811 0.20757 Eigenvalues --- 0.28520 0.33679 0.34081 0.35157 0.36527 Eigenvalues --- 0.36728 0.36932 0.36946 0.36961 0.37350 Eigenvalues --- 0.38323 0.46207 0.47737 0.48329 0.55244 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.25498020D-05. Quartic linear search produced a step of -0.26048. Iteration 1 RMS(Cart)= 0.01102845 RMS(Int)= 0.00005735 Iteration 2 RMS(Cart)= 0.00005828 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001293 Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05392 0.00015 -0.00036 0.00046 0.00009 2.05401 R2 2.05534 -0.00113 -0.00025 -0.00218 -0.00242 2.05292 R3 2.62495 -0.00169 0.00008 -0.00259 -0.00251 2.62244 R4 4.28323 -0.00524 0.00000 0.00000 0.00000 4.28323 R5 4.84143 -0.00015 -0.00558 0.00139 -0.00418 4.83725 R6 4.84096 0.00016 0.00814 -0.02066 -0.01254 4.82842 R7 2.64756 -0.00041 0.00007 -0.00104 -0.00097 2.64660 R8 2.05916 0.00070 -0.00040 0.00180 0.00140 2.06056 R9 5.48177 0.00146 -0.01652 0.00865 -0.00788 5.47389 R10 2.05432 0.00026 -0.00080 0.00128 0.00049 2.05481 R11 2.05270 0.00022 -0.00057 0.00045 -0.00013 2.05257 R12 4.15740 -0.01065 0.00000 0.00000 0.00000 4.15740 R13 4.79712 -0.00090 0.01275 -0.02142 -0.00867 4.78845 R14 5.47454 0.00056 -0.02423 0.01746 -0.00677 5.46777 R15 4.79377 -0.00025 -0.01216 0.00102 -0.01113 4.78263 R16 2.05325 0.00053 -0.00061 0.00158 0.00097 2.05421 R17 2.05455 -0.00102 -0.00119 -0.00077 -0.00196 2.05259 R18 2.62146 0.00037 0.00013 0.00078 0.00091 2.62238 R19 2.64716 -0.00002 0.00071 -0.00071 0.00000 2.64716 R20 2.05954 0.00068 -0.00048 0.00179 0.00131 2.06085 R21 2.05397 0.00038 -0.00029 0.00089 0.00060 2.05457 R22 2.05714 -0.00079 0.00008 -0.00324 -0.00316 2.05398 A1 2.00434 -0.00004 -0.00052 0.00200 0.00146 2.00580 A2 2.10157 -0.00019 0.00029 -0.00032 -0.00005 2.10152 A3 2.08869 0.00062 0.00148 0.00233 0.00379 2.09248 A4 2.13428 0.00029 -0.00091 0.00239 0.00148 2.13576 A5 2.05593 0.00003 0.00066 -0.00050 0.00017 2.05609 A6 2.05264 -0.00016 0.00085 -0.00126 -0.00042 2.05223 A7 2.08844 0.00016 0.00294 -0.00244 0.00051 2.08895 A8 2.08345 -0.00051 -0.00247 0.00205 -0.00041 2.08303 A9 1.99540 0.00038 0.00170 -0.00057 0.00115 1.99655 A10 2.00202 0.00035 0.00207 0.00077 0.00286 2.00488 A11 2.09567 0.00068 0.00323 0.00059 0.00384 2.09952 A12 2.09205 -0.00026 0.00045 0.00350 0.00398 2.09602 A13 2.13581 -0.00040 -0.00010 0.00185 0.00176 2.13756 A14 2.05486 0.00010 0.00105 -0.00094 0.00011 2.05497 A15 2.05107 0.00044 0.00034 0.00052 0.00086 2.05194 A16 2.08844 0.00014 0.00005 0.00206 0.00207 2.09051 A17 2.07597 0.00022 0.00082 0.00400 0.00478 2.08074 A18 1.99710 -0.00028 -0.00077 0.00119 0.00038 1.99748 D1 -3.10503 0.00003 0.00230 -0.00104 0.00126 -3.10377 D2 -0.27214 0.00063 0.00474 0.00105 0.00578 -0.26636 D3 0.49880 -0.00092 -0.00068 -0.01145 -0.01212 0.48668 D4 -2.95150 -0.00032 0.00175 -0.00936 -0.00760 -2.95910 D5 3.13933 0.00061 0.00636 -0.00653 -0.00017 3.13916 D6 -0.52889 0.00077 0.01149 -0.00871 0.00279 -0.52610 D7 0.30589 -0.00002 0.00396 -0.00874 -0.00477 0.30112 D8 2.92086 0.00014 0.00909 -0.01092 -0.00182 2.91904 D9 -3.10191 -0.00016 -0.00179 0.00235 0.00056 -3.10136 D10 -0.27344 0.00042 0.00319 0.00770 0.01088 -0.26255 D11 0.51427 -0.00211 -0.01710 -0.00944 -0.02653 0.48774 D12 -2.94044 -0.00154 -0.01212 -0.00409 -0.01620 -2.95665 D13 3.13990 -0.00003 0.00162 -0.00027 0.00135 3.14125 D14 -0.53978 0.00004 0.00160 0.01484 0.01645 -0.52333 D15 0.31079 -0.00055 -0.00346 -0.00536 -0.00884 0.30195 D16 2.91429 -0.00047 -0.00349 0.00975 0.00626 2.92056 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.026491 0.001800 NO RMS Displacement 0.011023 0.001200 NO Predicted change in Energy=-6.101629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275490 0.664208 -0.054230 2 1 0 -0.822265 0.601340 0.883061 3 1 0 0.701272 1.134477 0.016210 4 6 0 -0.953696 0.656628 -1.264928 5 6 0 -0.288790 0.690975 -2.497070 6 1 0 -1.995646 0.335221 -1.262257 7 1 0 -0.863906 0.681094 -3.419831 8 1 0 0.669341 1.197228 -2.571033 9 6 0 0.622272 -1.416242 -0.110628 10 1 0 1.194597 -1.390745 0.813200 11 1 0 -0.349893 -1.894382 -0.032699 12 6 0 1.268873 -1.350097 -1.336700 13 6 0 0.574498 -1.331792 -2.553167 14 1 0 2.309745 -1.024774 -1.344765 15 1 0 1.125737 -1.278943 -3.488803 16 1 0 -0.384744 -1.837952 -2.624194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086936 0.000000 3 H 1.086359 1.832165 0.000000 4 C 1.387736 2.152717 2.146758 0.000000 5 C 2.443023 3.423144 2.737424 1.400519 0.000000 6 H 2.127557 2.459681 3.089766 1.090399 2.136511 7 H 3.416692 4.303832 3.802855 2.156911 1.087356 8 H 2.740641 3.809296 2.588201 2.152303 1.086176 9 C 2.266590 2.672965 2.555092 2.848311 3.311420 10 H 2.671408 2.835669 2.693568 3.622916 4.182330 11 H 2.559762 2.700070 3.206450 2.896657 3.572244 12 C 2.843802 3.620539 2.885419 2.995315 2.817578 13 C 3.309257 4.182776 3.563741 2.819354 2.200000 14 H 3.346876 4.173361 3.016919 3.671993 3.320239 15 H 4.187548 5.142311 4.276667 3.607782 2.620114 16 H 3.588518 4.294463 4.121468 2.897282 2.533938 6 7 8 9 10 6 H 0.000000 7 H 2.460810 0.000000 8 H 3.091619 1.826936 0.000000 9 C 3.353709 4.190270 3.589712 0.000000 10 H 4.179011 5.142811 4.292614 1.087044 0.000000 11 H 3.031739 4.286018 4.127957 1.086184 1.831569 12 C 3.674632 3.607481 2.893421 1.387703 2.151567 13 C 3.324308 2.621417 2.530861 2.444465 3.423511 14 H 4.515837 4.157877 3.021912 2.126947 2.456481 15 H 4.160055 2.793775 2.679930 3.418244 4.304006 16 H 3.028623 2.684815 3.213447 2.740427 3.809198 11 12 13 14 15 11 H 0.000000 12 C 2.148736 0.000000 13 C 2.742949 1.400815 0.000000 14 H 3.090535 1.090557 2.136721 0.000000 15 H 3.808005 2.158031 1.087231 2.462393 0.000000 16 H 2.592344 2.151766 1.086918 3.091678 1.828002 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098606 -1.224625 -0.253757 2 1 0 1.391538 -2.157490 0.220988 3 1 0 0.900961 -1.295695 -1.319620 4 6 0 1.468063 -0.007640 0.301455 5 6 0 1.075946 1.218290 -0.250625 6 1 0 1.825797 -0.006162 1.331500 7 1 0 1.388677 2.146341 0.221884 8 1 0 0.915243 1.292465 -1.322283 9 6 0 -1.110303 -1.217052 0.254269 10 1 0 -1.408776 -2.145842 -0.225238 11 1 0 -0.918556 -1.294514 1.320584 12 6 0 -1.465834 0.003601 -0.301899 13 6 0 -1.066075 1.227011 0.251043 14 1 0 -1.819890 0.007601 -1.333376 15 1 0 -1.369686 2.157984 -0.221375 16 1 0 -0.907730 1.297805 1.324031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4673649 3.5504563 2.2624823 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 224.8879735094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.553495946 A.U. after 15 cycles Convg = 0.3714D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001230612 -0.002654688 -0.000437497 2 1 -0.000097775 0.000022649 0.000059940 3 1 -0.000213945 -0.000249066 0.000032630 4 6 0.000509890 -0.000165073 0.000435437 5 6 0.003758405 -0.009951934 -0.000455787 6 1 -0.000231345 0.000016135 0.000005709 7 1 -0.000021891 0.000083040 -0.000054252 8 1 0.000211925 0.000159783 0.000149812 9 6 -0.000938911 0.002984485 -0.000235392 10 1 0.000045440 -0.000080666 0.000036223 11 1 0.000021417 0.000306911 -0.000216135 12 6 -0.000373204 -0.000192414 0.000048761 13 6 -0.004319607 0.009715041 0.000673446 14 1 0.000141601 -0.000008157 -0.000011333 15 1 0.000101977 -0.000117679 -0.000045830 16 1 0.000175411 0.000131633 0.000014269 ------------------------------------------------------------------- Cartesian Forces: Max 0.009951934 RMS 0.002266823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009811385 RMS 0.001409678 Search for a local minimum. Step number 10 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 8.97D-01 RLast= 4.85D-02 DXMaxT set to 9.76D-01 Eigenvalues --- 0.01081 0.02008 0.02269 0.02303 0.02330 Eigenvalues --- 0.02461 0.02661 0.02994 0.03009 0.03471 Eigenvalues --- 0.04025 0.05593 0.07334 0.11927 0.14618 Eigenvalues --- 0.15211 0.15664 0.15716 0.15989 0.15996 Eigenvalues --- 0.16050 0.16197 0.16362 0.19794 0.20644 Eigenvalues --- 0.28585 0.32642 0.33750 0.35190 0.36532 Eigenvalues --- 0.36731 0.36912 0.36944 0.36961 0.37058 Eigenvalues --- 0.38324 0.46393 0.47760 0.48846 0.53117 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.76286395D-06. Quartic linear search produced a step of -0.03021. Iteration 1 RMS(Cart)= 0.00306365 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05401 0.00010 0.00000 0.00034 0.00033 2.05435 R2 2.05292 -0.00040 0.00007 -0.00091 -0.00084 2.05208 R3 2.62244 -0.00041 0.00008 -0.00065 -0.00057 2.62187 R4 4.28323 -0.00315 0.00000 0.00000 0.00000 4.28323 R5 4.83725 -0.00048 0.00013 -0.00779 -0.00766 4.82959 R6 4.82842 0.00022 0.00038 -0.00443 -0.00405 4.82437 R7 2.64660 0.00027 0.00003 0.00005 0.00008 2.64667 R8 2.06056 0.00022 -0.00004 0.00073 0.00069 2.06124 R9 5.47389 0.00037 0.00024 -0.00894 -0.00871 5.46518 R10 2.05481 0.00006 -0.00001 0.00020 0.00019 2.05499 R11 2.05257 0.00017 0.00000 0.00039 0.00039 2.05297 R12 4.15740 -0.00981 0.00000 0.00000 0.00000 4.15740 R13 4.78845 -0.00087 0.00026 -0.00281 -0.00254 4.78591 R14 5.46777 -0.00057 0.00020 -0.00457 -0.00437 5.46340 R15 4.78263 0.00045 0.00034 -0.00181 -0.00148 4.78116 R16 2.05421 0.00006 -0.00003 0.00025 0.00022 2.05443 R17 2.05259 -0.00004 0.00006 -0.00041 -0.00035 2.05224 R18 2.62238 -0.00072 -0.00003 -0.00071 -0.00074 2.62164 R19 2.64716 -0.00020 0.00000 -0.00062 -0.00062 2.64654 R20 2.06085 0.00014 -0.00004 0.00050 0.00046 2.06132 R21 2.05457 0.00009 -0.00002 0.00033 0.00031 2.05488 R22 2.05398 0.00021 0.00010 -0.00077 -0.00068 2.05330 A1 2.00580 -0.00001 -0.00004 0.00012 0.00008 2.00588 A2 2.10152 -0.00013 0.00000 -0.00046 -0.00046 2.10105 A3 2.09248 0.00024 -0.00011 0.00113 0.00101 2.09349 A4 2.13576 0.00039 -0.00004 0.00077 0.00072 2.13648 A5 2.05609 -0.00020 -0.00001 0.00023 0.00022 2.05631 A6 2.05223 -0.00013 0.00001 0.00010 0.00011 2.05234 A7 2.08895 -0.00004 -0.00002 0.00093 0.00092 2.08987 A8 2.08303 0.00003 0.00001 -0.00173 -0.00172 2.08131 A9 1.99655 -0.00007 -0.00003 0.00071 0.00068 1.99723 A10 2.00488 0.00025 -0.00009 0.00060 0.00052 2.00540 A11 2.09952 0.00019 -0.00012 0.00073 0.00062 2.10014 A12 2.09602 -0.00045 -0.00012 -0.00138 -0.00149 2.09453 A13 2.13756 -0.00050 -0.00005 -0.00050 -0.00055 2.13701 A14 2.05497 0.00018 0.00000 0.00066 0.00066 2.05563 A15 2.05194 0.00029 -0.00003 0.00044 0.00042 2.05235 A16 2.09051 -0.00009 -0.00006 -0.00088 -0.00095 2.08956 A17 2.08074 -0.00033 -0.00014 -0.00008 -0.00023 2.08051 A18 1.99748 0.00006 -0.00001 -0.00041 -0.00042 1.99706 D1 -3.10377 -0.00013 -0.00004 -0.00057 -0.00060 -3.10437 D2 -0.26636 0.00008 -0.00017 0.00361 0.00344 -0.26292 D3 0.48668 -0.00037 0.00037 -0.00259 -0.00223 0.48445 D4 -2.95910 -0.00017 0.00023 0.00159 0.00181 -2.95729 D5 3.13916 0.00015 0.00001 0.00438 0.00439 -3.13964 D6 -0.52610 -0.00004 -0.00008 0.00440 0.00431 -0.52179 D7 0.30112 -0.00004 0.00014 0.00019 0.00033 0.30145 D8 2.91904 -0.00023 0.00006 0.00021 0.00026 2.91930 D9 -3.10136 -0.00006 -0.00002 -0.00183 -0.00185 -3.10320 D10 -0.26255 -0.00016 -0.00033 0.00056 0.00023 -0.26232 D11 0.48774 -0.00011 0.00080 -0.00187 -0.00107 0.48667 D12 -2.95665 -0.00021 0.00049 0.00053 0.00102 -2.95563 D13 3.14125 0.00006 -0.00004 0.00353 0.00349 -3.13845 D14 -0.52333 -0.00069 -0.00050 0.00050 0.00001 -0.52332 D15 0.30195 0.00018 0.00027 0.00110 0.00137 0.30332 D16 2.92056 -0.00058 -0.00019 -0.00192 -0.00211 2.91844 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.008898 0.001800 NO RMS Displacement 0.003063 0.001200 NO Predicted change in Energy=-5.036160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277438 0.664225 -0.053952 2 1 0 -0.825634 0.600667 0.882668 3 1 0 0.698840 1.134228 0.018108 4 6 0 -0.954195 0.655362 -1.265106 5 6 0 -0.288924 0.691182 -2.497055 6 1 0 -1.996973 0.335407 -1.263199 7 1 0 -0.863047 0.684348 -3.420577 8 1 0 0.670182 1.196476 -2.567921 9 6 0 0.624578 -1.414361 -0.111203 10 1 0 1.197374 -1.390764 0.812518 11 1 0 -0.348450 -1.890417 -0.033833 12 6 0 1.269990 -1.350078 -1.337555 13 6 0 0.574045 -1.331732 -2.552746 14 1 0 2.312162 -1.028162 -1.347300 15 1 0 1.125078 -1.283652 -3.488949 16 1 0 -0.385682 -1.836488 -2.621733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087113 0.000000 3 H 1.085916 1.831987 0.000000 4 C 1.387434 2.152313 2.146736 0.000000 5 C 2.443279 3.423269 2.738249 1.400559 0.000000 6 H 2.127722 2.459093 3.089866 1.090761 2.136915 7 H 3.417237 4.304221 3.803477 2.157592 1.087454 8 H 2.738853 3.807757 2.586936 2.151449 1.086383 9 C 2.266590 2.674178 2.552948 2.847414 3.310602 10 H 2.673728 2.839592 2.693550 3.623866 4.182925 11 H 2.555708 2.696883 3.201249 2.892050 3.568705 12 C 2.845978 3.623043 2.887181 2.995670 2.818049 13 C 3.309508 4.182742 3.564523 2.818169 2.200000 14 H 3.353051 4.179905 3.023752 3.675609 3.323211 15 H 4.190523 5.144606 4.281036 3.609520 2.623591 16 H 3.585914 4.291166 4.119478 2.893607 2.532592 6 7 8 9 10 6 H 0.000000 7 H 2.462078 0.000000 8 H 3.091513 1.827590 0.000000 9 C 3.355788 4.191606 3.585249 0.000000 10 H 4.182359 5.144951 4.289418 1.087158 0.000000 11 H 3.030389 4.285354 4.121664 1.086001 1.831813 12 C 3.676879 3.609393 2.891108 1.387310 2.151684 13 C 3.324517 2.623536 2.530080 2.443464 3.423015 14 H 4.520513 4.160904 3.022420 2.127212 2.457448 15 H 4.162033 2.798274 2.684447 3.417127 4.303408 16 H 3.026384 2.687125 3.211948 2.738900 3.807731 11 12 13 14 15 11 H 0.000000 12 C 2.147325 0.000000 13 C 2.740081 1.400488 0.000000 14 H 3.089909 1.090802 2.136892 0.000000 15 H 3.804901 2.157292 1.087394 2.461931 0.000000 16 H 2.588729 2.151036 1.086560 3.091267 1.827591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102364 -1.222445 -0.252900 2 1 0 1.398308 -2.153776 0.223392 3 1 0 0.903833 -1.295963 -1.317980 4 6 0 1.467625 -0.003983 0.301094 5 6 0 1.072960 1.220657 -0.252134 6 1 0 1.828124 -0.000502 1.330555 7 1 0 1.385842 2.150423 0.217119 8 1 0 0.909630 1.290960 -1.323866 9 6 0 -1.107040 -1.219119 0.253015 10 1 0 -1.405637 -2.148717 -0.225107 11 1 0 -0.911767 -1.295150 1.318607 12 6 0 -1.466889 0.000752 -0.301109 13 6 0 -1.068445 1.224039 0.252221 14 1 0 -1.825635 0.005154 -1.331221 15 1 0 -1.378521 2.154598 -0.217182 16 1 0 -0.907629 1.293568 1.324563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4695862 3.5495557 2.2622716 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 224.8999650926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.553501616 A.U. after 9 cycles Convg = 0.5752D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001118569 -0.002810302 -0.000247600 2 1 -0.000009364 -0.000001232 -0.000029617 3 1 -0.000002856 -0.000053941 0.000002616 4 6 0.000036833 0.000063744 0.000218435 5 6 0.004124444 -0.009912766 -0.000327984 6 1 0.000016437 0.000008048 0.000018092 7 1 0.000026078 -0.000007639 0.000035836 8 1 0.000048275 0.000146274 0.000019829 9 6 -0.001111000 0.002761044 0.000053493 10 1 -0.000022010 -0.000007959 -0.000023325 11 1 -0.000017136 0.000171642 -0.000080695 12 6 0.000074338 -0.000065853 0.000172451 13 6 -0.004211986 0.009654472 0.000219318 14 1 -0.000027212 -0.000002019 -0.000010615 15 1 -0.000017017 0.000047122 -0.000013260 16 1 -0.000026393 0.000009366 -0.000006973 ------------------------------------------------------------------- Cartesian Forces: Max 0.009912766 RMS 0.002257466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010043073 RMS 0.001443857 Search for a local minimum. Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 1.13D+00 RLast= 1.66D-02 DXMaxT set to 9.76D-01 Eigenvalues --- 0.01052 0.01840 0.02271 0.02304 0.02372 Eigenvalues --- 0.02461 0.02617 0.03000 0.03363 0.03397 Eigenvalues --- 0.03953 0.05562 0.07498 0.11197 0.14495 Eigenvalues --- 0.15179 0.15678 0.15784 0.15951 0.15996 Eigenvalues --- 0.16087 0.16233 0.16330 0.19948 0.20712 Eigenvalues --- 0.28835 0.33101 0.33877 0.35179 0.36502 Eigenvalues --- 0.36680 0.36824 0.36947 0.36969 0.37015 Eigenvalues --- 0.38342 0.46005 0.47782 0.49254 0.52727 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.51809078D-06. Quartic linear search produced a step of 0.10646. Iteration 1 RMS(Cart)= 0.00099436 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05435 -0.00002 0.00004 -0.00001 0.00002 2.05437 R2 2.05208 -0.00024 -0.00009 -0.00011 -0.00020 2.05189 R3 2.62187 -0.00032 -0.00006 -0.00050 -0.00056 2.62131 R4 4.28323 -0.00345 0.00000 0.00000 0.00000 4.28323 R5 4.82959 -0.00029 -0.00082 -0.00257 -0.00338 4.82621 R6 4.82437 0.00045 -0.00043 -0.00171 -0.00214 4.82223 R7 2.64667 0.00027 0.00001 0.00000 0.00001 2.64668 R8 2.06124 -0.00001 0.00007 0.00003 0.00010 2.06134 R9 5.46518 0.00047 -0.00093 -0.00337 -0.00430 5.46088 R10 2.05499 -0.00004 0.00002 -0.00009 -0.00007 2.05492 R11 2.05297 0.00002 0.00004 0.00025 0.00029 2.05325 R12 4.15740 -0.01004 0.00000 0.00000 0.00000 4.15740 R13 4.78591 -0.00072 -0.00027 -0.00084 -0.00111 4.78479 R14 5.46340 -0.00057 -0.00047 0.00082 0.00035 5.46376 R15 4.78116 0.00046 -0.00016 0.00071 0.00055 4.78171 R16 2.05443 -0.00003 0.00002 -0.00004 -0.00002 2.05441 R17 2.05224 -0.00004 -0.00004 -0.00011 -0.00015 2.05209 R18 2.62164 -0.00036 -0.00008 -0.00023 -0.00031 2.62133 R19 2.64654 0.00024 -0.00007 0.00017 0.00010 2.64664 R20 2.06132 -0.00002 0.00005 0.00000 0.00005 2.06136 R21 2.05488 0.00001 0.00003 0.00006 0.00009 2.05497 R22 2.05330 0.00037 -0.00007 -0.00002 -0.00009 2.05321 A1 2.00588 0.00000 0.00001 0.00018 0.00018 2.00607 A2 2.10105 -0.00005 -0.00005 -0.00022 -0.00027 2.10079 A3 2.09349 0.00020 0.00011 0.00030 0.00040 2.09390 A4 2.13648 0.00026 0.00008 -0.00026 -0.00019 2.13629 A5 2.05631 -0.00019 0.00002 -0.00013 -0.00010 2.05621 A6 2.05234 -0.00005 0.00001 0.00012 0.00013 2.05247 A7 2.08987 -0.00012 0.00010 -0.00004 0.00005 2.08992 A8 2.08131 0.00021 -0.00018 -0.00076 -0.00095 2.08036 A9 1.99723 -0.00014 0.00007 0.00002 0.00009 1.99732 A10 2.00540 0.00018 0.00005 0.00043 0.00048 2.00588 A11 2.10014 0.00017 0.00007 0.00049 0.00055 2.10069 A12 2.09453 -0.00027 -0.00016 -0.00031 -0.00047 2.09407 A13 2.13701 -0.00041 -0.00006 -0.00049 -0.00055 2.13647 A14 2.05563 0.00012 0.00007 0.00022 0.00029 2.05591 A15 2.05235 0.00024 0.00004 0.00012 0.00016 2.05251 A16 2.08956 0.00005 -0.00010 0.00039 0.00029 2.08985 A17 2.08051 -0.00030 -0.00002 0.00029 0.00027 2.08078 A18 1.99706 0.00001 -0.00004 0.00020 0.00015 1.99721 D1 -3.10437 -0.00004 -0.00006 0.00106 0.00099 -3.10338 D2 -0.26292 0.00005 0.00037 0.00004 0.00040 -0.26252 D3 0.48445 -0.00043 -0.00024 0.00037 0.00013 0.48458 D4 -2.95729 -0.00033 0.00019 -0.00066 -0.00046 -2.95775 D5 -3.13964 -0.00001 0.00047 -0.00060 -0.00014 -3.13977 D6 -0.52179 -0.00016 0.00046 -0.00226 -0.00180 -0.52359 D7 0.30145 -0.00008 0.00004 0.00046 0.00049 0.30194 D8 2.91930 -0.00023 0.00003 -0.00120 -0.00117 2.91813 D9 -3.10320 0.00004 -0.00020 0.00008 -0.00012 -3.10332 D10 -0.26232 -0.00011 0.00002 -0.00049 -0.00047 -0.26278 D11 0.48667 -0.00022 -0.00011 -0.00157 -0.00168 0.48499 D12 -2.95563 -0.00036 0.00011 -0.00214 -0.00203 -2.95766 D13 -3.13845 -0.00012 0.00037 -0.00218 -0.00181 -3.14026 D14 -0.52332 -0.00061 0.00000 -0.00027 -0.00027 -0.52359 D15 0.30332 0.00004 0.00015 -0.00163 -0.00149 0.30183 D16 2.91844 -0.00044 -0.00022 0.00028 0.00005 2.91850 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003614 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-8.333572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277472 0.664342 -0.054057 2 1 0 -0.825657 0.600812 0.882586 3 1 0 0.699190 1.133310 0.017963 4 6 0 -0.954447 0.655673 -1.264749 5 6 0 -0.289267 0.690279 -2.496788 6 1 0 -1.997441 0.336236 -1.262377 7 1 0 -0.863420 0.683531 -3.420247 8 1 0 0.669646 1.196305 -2.567366 9 6 0 0.624793 -1.414128 -0.111613 10 1 0 1.196679 -1.390608 0.812662 11 1 0 -0.349053 -1.888504 -0.035338 12 6 0 1.270700 -1.350435 -1.337552 13 6 0 0.574613 -1.332240 -2.552728 14 1 0 2.312919 -1.028588 -1.347272 15 1 0 1.125267 -1.282923 -3.489147 16 1 0 -0.385145 -1.836819 -2.621811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087126 0.000000 3 H 1.085811 1.832017 0.000000 4 C 1.387136 2.151893 2.146626 0.000000 5 C 2.442897 3.422848 2.738119 1.400565 0.000000 6 H 2.127436 2.458443 3.089727 1.090816 2.137048 7 H 3.416861 4.303793 3.803332 2.157599 1.087416 8 H 2.738017 3.806929 2.586265 2.150994 1.086535 9 C 2.266590 2.674363 2.551815 2.847419 3.309546 10 H 2.673414 2.839100 2.692435 3.623568 4.182175 11 H 2.553918 2.695632 3.198908 2.889774 3.565450 12 C 2.846668 3.623684 2.886699 2.996840 2.818127 13 C 3.309946 4.183159 3.564113 2.819346 2.200000 14 H 3.353884 4.180654 3.023538 3.676850 3.323742 15 H 4.190389 5.144570 4.280133 3.609890 2.622824 16 H 3.586190 4.291491 4.118962 2.894518 2.532004 6 7 8 9 10 6 H 0.000000 7 H 2.462320 0.000000 8 H 3.091289 1.827740 0.000000 9 C 3.356209 4.190705 3.584284 0.000000 10 H 4.182126 5.144277 4.288878 1.087148 0.000000 11 H 3.028577 4.282237 4.118854 1.085922 1.832018 12 C 3.678485 3.609585 2.891296 1.387148 2.151863 13 C 3.326301 2.623711 2.530372 2.443003 3.422897 14 H 4.522074 4.161455 3.023098 2.127267 2.458122 15 H 4.163109 2.797600 2.683997 3.416932 4.303749 16 H 3.028156 2.686710 3.211757 2.738565 3.807477 11 12 13 14 15 11 H 0.000000 12 C 2.146830 0.000000 13 C 2.738583 1.400543 0.000000 14 H 3.089777 1.090826 2.137063 0.000000 15 H 3.803833 2.157561 1.087443 2.462282 0.000000 16 H 2.587242 2.151212 1.086511 3.091478 1.827680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105176 -1.219986 -0.253079 2 1 0 1.403316 -2.150601 0.223271 3 1 0 0.905366 -1.294139 -1.317769 4 6 0 1.468297 -0.001080 0.300598 5 6 0 1.069867 1.222656 -0.251946 6 1 0 1.829709 0.002939 1.329795 7 1 0 1.380995 2.153129 0.216980 8 1 0 0.906718 1.292118 -1.323914 9 6 0 -1.104113 -1.221026 0.253348 10 1 0 -1.400378 -2.151908 -0.223702 11 1 0 -0.906491 -1.295275 1.318552 12 6 0 -1.467548 -0.002481 -0.300947 13 6 0 -1.071590 1.221761 0.252198 14 1 0 -1.826751 0.000909 -1.330929 15 1 0 -1.382627 2.151801 -0.217711 16 1 0 -0.910388 1.291957 1.324389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4710895 3.5486174 2.2621251 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 224.9052193305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.553502515 A.U. after 9 cycles Convg = 0.3278D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001164217 -0.002772368 -0.000036463 2 1 0.000021713 0.000009329 -0.000013503 3 1 0.000032735 0.000012770 0.000003185 4 6 -0.000087316 -0.000099058 0.000060387 5 6 0.004284197 -0.009757121 -0.000361729 6 1 0.000043646 0.000012429 0.000009750 7 1 0.000019584 -0.000009330 0.000008680 8 1 -0.000016732 0.000063655 -0.000034548 9 6 -0.001178725 0.002728189 0.000137506 10 1 -0.000021573 -0.000022892 -0.000029994 11 1 -0.000009625 0.000071697 -0.000024238 12 6 0.000066429 0.000008930 0.000107652 13 6 -0.004228887 0.009828445 0.000158087 14 1 -0.000042875 -0.000023314 -0.000013530 15 1 -0.000020524 -0.000016031 0.000028533 16 1 -0.000026264 -0.000035329 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.009828445 RMS 0.002264530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010198955 RMS 0.001468716 Search for a local minimum. Step number 12 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Trust test= 1.08D+00 RLast= 7.64D-03 DXMaxT set to 9.76D-01 Eigenvalues --- 0.01058 0.01329 0.02261 0.02290 0.02323 Eigenvalues --- 0.02465 0.02670 0.02989 0.03268 0.03917 Eigenvalues --- 0.04107 0.05519 0.07527 0.12234 0.14371 Eigenvalues --- 0.15150 0.15683 0.15802 0.15994 0.16059 Eigenvalues --- 0.16158 0.16221 0.16317 0.20283 0.20779 Eigenvalues --- 0.28630 0.33264 0.33887 0.35147 0.36511 Eigenvalues --- 0.36752 0.36824 0.36958 0.36969 0.37120 Eigenvalues --- 0.38366 0.44934 0.47944 0.49696 0.54793 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.81056785D-07. Quartic linear search produced a step of 0.00789. Iteration 1 RMS(Cart)= 0.00072282 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05437 -0.00002 0.00000 -0.00005 -0.00005 2.05432 R2 2.05189 -0.00023 0.00000 -0.00005 -0.00005 2.05183 R3 2.62131 -0.00010 0.00000 -0.00017 -0.00018 2.62113 R4 4.28323 -0.00359 0.00000 0.00000 0.00000 4.28323 R5 4.82621 -0.00026 -0.00003 -0.00202 -0.00205 4.82416 R6 4.82223 0.00056 -0.00002 -0.00022 -0.00023 4.82200 R7 2.64668 0.00036 0.00000 0.00023 0.00023 2.64691 R8 2.06134 -0.00004 0.00000 -0.00004 -0.00004 2.06130 R9 5.46088 0.00054 -0.00003 -0.00269 -0.00273 5.45815 R10 2.05492 -0.00002 0.00000 -0.00006 -0.00006 2.05486 R11 2.05325 -0.00008 0.00000 0.00003 0.00003 2.05329 R12 4.15740 -0.01020 0.00000 0.00000 0.00000 4.15740 R13 4.78479 -0.00067 -0.00001 0.00001 0.00000 4.78479 R14 5.46376 -0.00052 0.00000 0.00211 0.00211 5.46587 R15 4.78171 0.00046 0.00000 0.00208 0.00208 4.78379 R16 2.05441 -0.00004 0.00000 -0.00009 -0.00009 2.05432 R17 2.05209 -0.00003 0.00000 -0.00008 -0.00008 2.05202 R18 2.62133 -0.00025 0.00000 -0.00010 -0.00010 2.62123 R19 2.64664 0.00023 0.00000 0.00023 0.00023 2.64688 R20 2.06136 -0.00004 0.00000 -0.00008 -0.00008 2.06128 R21 2.05497 -0.00003 0.00000 -0.00005 -0.00005 2.05492 R22 2.05321 0.00037 0.00000 -0.00001 -0.00001 2.05320 A1 2.00607 -0.00002 0.00000 0.00002 0.00002 2.00609 A2 2.10079 0.00000 0.00000 -0.00006 -0.00006 2.10073 A3 2.09390 0.00020 0.00000 0.00024 0.00024 2.09414 A4 2.13629 0.00033 0.00000 0.00005 0.00005 2.13635 A5 2.05621 -0.00020 0.00000 -0.00008 -0.00008 2.05613 A6 2.05247 -0.00008 0.00000 0.00012 0.00012 2.05259 A7 2.08992 -0.00014 0.00000 0.00007 0.00007 2.08999 A8 2.08036 0.00030 -0.00001 0.00002 0.00001 2.08038 A9 1.99732 -0.00018 0.00000 -0.00001 -0.00001 1.99731 A10 2.00588 0.00016 0.00000 0.00009 0.00010 2.00598 A11 2.10069 0.00015 0.00000 0.00013 0.00014 2.10082 A12 2.09407 -0.00024 0.00000 -0.00031 -0.00032 2.09375 A13 2.13647 -0.00031 0.00000 -0.00002 -0.00003 2.13644 A14 2.05591 0.00009 0.00000 0.00020 0.00020 2.05612 A15 2.05251 0.00019 0.00000 0.00001 0.00002 2.05253 A16 2.08985 0.00002 0.00000 -0.00006 -0.00005 2.08980 A17 2.08078 -0.00030 0.00000 -0.00004 -0.00004 2.08075 A18 1.99721 0.00002 0.00000 -0.00011 -0.00011 1.99711 D1 -3.10338 -0.00007 0.00001 -0.00046 -0.00045 -3.10383 D2 -0.26252 0.00007 0.00000 -0.00011 -0.00010 -0.26262 D3 0.48458 -0.00050 0.00000 -0.00097 -0.00097 0.48361 D4 -2.95775 -0.00036 0.00000 -0.00062 -0.00062 -2.95837 D5 -3.13977 0.00002 0.00000 -0.00010 -0.00010 -3.13987 D6 -0.52359 -0.00006 -0.00001 0.00008 0.00006 -0.52353 D7 0.30194 -0.00011 0.00000 -0.00042 -0.00042 0.30153 D8 2.91813 -0.00019 -0.00001 -0.00025 -0.00026 2.91787 D9 -3.10332 0.00000 0.00000 -0.00126 -0.00126 -3.10458 D10 -0.26278 -0.00009 0.00000 -0.00051 -0.00052 -0.26330 D11 0.48499 -0.00024 -0.00001 -0.00106 -0.00107 0.48392 D12 -2.95766 -0.00033 -0.00002 -0.00031 -0.00033 -2.95798 D13 -3.14026 -0.00004 -0.00001 0.00062 0.00061 -3.13965 D14 -0.52359 -0.00058 0.00000 0.00017 0.00017 -0.52343 D15 0.30183 0.00007 -0.00001 -0.00015 -0.00017 0.30167 D16 2.91850 -0.00047 0.00000 -0.00061 -0.00061 2.91789 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002408 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-2.912510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277591 0.664410 -0.054162 2 1 0 -0.825907 0.600650 0.882358 3 1 0 0.698991 1.133443 0.018080 4 6 0 -0.954357 0.655249 -1.264860 5 6 0 -0.289058 0.690663 -2.496950 6 1 0 -1.997114 0.335119 -1.262524 7 1 0 -0.863045 0.683390 -3.420471 8 1 0 0.669416 1.197579 -2.567388 9 6 0 0.625083 -1.413890 -0.111402 10 1 0 1.197067 -1.391583 0.812787 11 1 0 -0.349190 -1.887351 -0.035467 12 6 0 1.270750 -1.350287 -1.337413 13 6 0 0.574351 -1.332067 -2.552553 14 1 0 2.313169 -1.029244 -1.347474 15 1 0 1.124870 -1.283395 -3.489052 16 1 0 -0.385527 -1.836442 -2.621343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087100 0.000000 3 H 1.085783 1.831983 0.000000 4 C 1.387042 2.151749 2.146663 0.000000 5 C 2.442955 3.422869 2.738187 1.400687 0.000000 6 H 2.127282 2.458201 3.089701 1.090794 2.137212 7 H 3.416892 4.303785 3.803437 2.157728 1.087385 8 H 2.738138 3.806976 2.586432 2.151126 1.086553 9 C 2.266590 2.674192 2.551693 2.847180 3.309929 10 H 2.674570 2.840116 2.693584 3.624192 4.183141 11 H 2.552834 2.694404 3.197928 2.888330 3.564921 12 C 2.846594 3.623467 2.886725 2.996421 2.818333 13 C 3.309635 4.182671 3.564046 2.818604 2.200000 14 H 3.354573 4.181209 3.024487 3.677101 3.324298 15 H 4.190383 5.144355 4.280473 3.609510 2.623044 16 H 3.585573 4.290603 4.118610 2.893466 2.532003 6 7 8 9 10 6 H 0.000000 7 H 2.462548 0.000000 8 H 3.091422 1.827724 0.000000 9 C 3.355597 4.190828 3.585192 0.000000 10 H 4.182249 5.144905 4.290427 1.087102 0.000000 11 H 3.026664 4.281472 4.118856 1.085881 1.832002 12 C 3.677654 3.609439 2.892414 1.387095 2.151858 13 C 3.325074 2.623253 2.531474 2.443048 3.422986 14 H 4.521863 4.161582 3.024707 2.127314 2.458394 15 H 4.162187 2.797276 2.685541 3.416919 4.303805 16 H 3.026430 2.686296 3.212647 2.738555 3.807329 11 12 13 14 15 11 H 0.000000 12 C 2.146556 0.000000 13 C 2.738063 1.400667 0.000000 14 H 3.089639 1.090784 2.137149 0.000000 15 H 3.803270 2.157616 1.087415 2.462317 0.000000 16 H 2.586632 2.151296 1.086505 3.091484 1.827589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103977 -1.221020 -0.253000 2 1 0 1.401031 -2.151840 0.223571 3 1 0 0.904183 -1.295160 -1.317663 4 6 0 1.467866 -0.002517 0.300822 5 6 0 1.071296 1.221717 -0.252267 6 1 0 1.828593 0.001119 1.330236 7 1 0 1.382886 2.151901 0.216853 8 1 0 0.909190 1.291258 -1.324407 9 6 0 -1.105406 -1.220062 0.253021 10 1 0 -1.403691 -2.150564 -0.223406 11 1 0 -0.906869 -1.294177 1.318022 12 6 0 -1.467496 -0.001051 -0.300999 13 6 0 -1.070037 1.222730 0.252403 14 1 0 -1.827479 0.003059 -1.330661 15 1 0 -1.380541 2.153174 -0.216993 16 1 0 -0.908508 1.292447 1.324569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4708959 3.5489738 2.2622795 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 224.9079578167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -234.553502802 A.U. after 8 cycles Convg = 0.3946D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001174801 -0.002758409 0.000003118 2 1 0.000018479 0.000003391 0.000004342 3 1 0.000038641 0.000042004 -0.000006276 4 6 -0.000060750 -0.000004900 -0.000023154 5 6 0.004238671 -0.009844418 -0.000268672 6 1 0.000031083 0.000010114 -0.000006587 7 1 -0.000001508 0.000009206 0.000000025 8 1 -0.000008058 0.000025670 -0.000026905 9 6 -0.001215635 0.002671838 0.000060155 10 1 -0.000014644 0.000030723 -0.000000065 11 1 -0.000011278 0.000026976 0.000002920 12 6 0.000042066 -0.000043840 0.000030209 13 6 -0.004172278 0.009876303 0.000220553 14 1 -0.000021997 -0.000009229 -0.000008709 15 1 -0.000005426 -0.000005194 0.000013023 16 1 -0.000032167 -0.000030232 0.000006020 ------------------------------------------------------------------- Cartesian Forces: Max 0.009876303 RMS 0.002271096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010099894 RMS 0.001455102 Search for a local minimum. Step number 13 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 Trust test= 9.84D-01 RLast= 5.16D-03 DXMaxT set to 9.76D-01 Eigenvalues --- 0.00853 0.01087 0.02128 0.02295 0.02324 Eigenvalues --- 0.02507 0.02752 0.02956 0.03418 0.04027 Eigenvalues --- 0.04243 0.07056 0.07282 0.12385 0.14604 Eigenvalues --- 0.15391 0.15687 0.15829 0.15997 0.16068 Eigenvalues --- 0.16145 0.16308 0.16510 0.20700 0.20751 Eigenvalues --- 0.29327 0.32903 0.34143 0.35176 0.36521 Eigenvalues --- 0.36775 0.36801 0.36968 0.37000 0.37101 Eigenvalues --- 0.38494 0.45271 0.48044 0.50227 0.53381 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.42127211D-07. Quartic linear search produced a step of -0.02049. Iteration 1 RMS(Cart)= 0.00065209 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05432 0.00000 0.00000 -0.00003 -0.00003 2.05429 R2 2.05183 -0.00021 0.00000 0.00006 0.00006 2.05189 R3 2.62113 -0.00005 0.00000 0.00001 0.00002 2.62114 R4 4.28323 -0.00357 0.00000 0.00000 0.00000 4.28323 R5 4.82416 -0.00019 0.00004 -0.00062 -0.00058 4.82358 R6 4.82200 0.00056 0.00000 0.00049 0.00050 4.82250 R7 2.64691 0.00029 0.00000 0.00015 0.00015 2.64706 R8 2.06130 -0.00003 0.00000 -0.00008 -0.00008 2.06122 R9 5.45815 0.00051 0.00006 -0.00196 -0.00190 5.45625 R10 2.05486 0.00000 0.00000 -0.00002 -0.00002 2.05484 R11 2.05329 -0.00005 0.00000 0.00008 0.00008 2.05337 R12 4.15740 -0.01010 0.00000 0.00000 0.00000 4.15740 R13 4.78479 -0.00068 0.00000 -0.00002 -0.00002 4.78477 R14 5.46587 -0.00057 -0.00004 0.00220 0.00215 5.46803 R15 4.78379 0.00039 -0.00004 0.00090 0.00086 4.78465 R16 2.05432 0.00000 0.00000 -0.00005 -0.00005 2.05428 R17 2.05202 -0.00003 0.00000 -0.00002 -0.00002 2.05200 R18 2.62123 -0.00025 0.00000 -0.00005 -0.00005 2.62118 R19 2.64688 0.00017 0.00000 0.00011 0.00010 2.64698 R20 2.06128 -0.00002 0.00000 -0.00008 -0.00007 2.06121 R21 2.05492 -0.00001 0.00000 -0.00005 -0.00005 2.05487 R22 2.05320 0.00038 0.00000 0.00009 0.00009 2.05329 A1 2.00609 -0.00002 0.00000 0.00003 0.00003 2.00612 A2 2.10073 0.00001 0.00000 0.00012 0.00012 2.10085 A3 2.09414 0.00017 0.00000 -0.00002 -0.00002 2.09412 A4 2.13635 0.00033 0.00000 0.00000 0.00000 2.13635 A5 2.05613 -0.00019 0.00000 -0.00003 -0.00003 2.05610 A6 2.05259 -0.00010 0.00000 -0.00001 -0.00001 2.05258 A7 2.08999 -0.00017 0.00000 -0.00011 -0.00011 2.08989 A8 2.08038 0.00029 0.00000 -0.00008 -0.00008 2.08030 A9 1.99731 -0.00018 0.00000 -0.00011 -0.00011 1.99720 A10 2.00598 0.00014 0.00000 0.00014 0.00014 2.00611 A11 2.10082 0.00014 0.00000 0.00022 0.00021 2.10104 A12 2.09375 -0.00018 0.00001 0.00005 0.00005 2.09380 A13 2.13644 -0.00032 0.00000 -0.00013 -0.00013 2.13631 A14 2.05612 0.00009 0.00000 0.00010 0.00010 2.05622 A15 2.05253 0.00019 0.00000 -0.00008 -0.00008 2.05245 A16 2.08980 0.00002 0.00000 -0.00007 -0.00007 2.08973 A17 2.08075 -0.00031 0.00000 -0.00016 -0.00016 2.08058 A18 1.99711 0.00003 0.00000 -0.00001 -0.00001 1.99710 D1 -3.10383 -0.00005 0.00001 0.00002 0.00003 -3.10380 D2 -0.26262 0.00006 0.00000 -0.00013 -0.00013 -0.26275 D3 0.48361 -0.00048 0.00002 -0.00034 -0.00032 0.48329 D4 -2.95837 -0.00036 0.00001 -0.00049 -0.00047 -2.95884 D5 -3.13987 0.00002 0.00000 -0.00002 -0.00001 -3.13989 D6 -0.52353 -0.00013 0.00000 -0.00067 -0.00067 -0.52420 D7 0.30153 -0.00008 0.00001 0.00014 0.00015 0.30167 D8 2.91787 -0.00024 0.00001 -0.00051 -0.00051 2.91737 D9 -3.10458 0.00008 0.00003 0.00074 0.00077 -3.10381 D10 -0.26330 -0.00006 0.00001 0.00035 0.00036 -0.26293 D11 0.48392 -0.00021 0.00002 -0.00033 -0.00031 0.48361 D12 -2.95798 -0.00035 0.00001 -0.00072 -0.00071 -2.95869 D13 -3.13965 -0.00007 -0.00001 -0.00019 -0.00020 -3.13985 D14 -0.52343 -0.00061 0.00000 -0.00070 -0.00070 -0.52413 D15 0.30167 0.00009 0.00000 0.00017 0.00017 0.30184 D16 2.91789 -0.00045 0.00001 -0.00034 -0.00033 2.91757 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001778 0.001800 YES RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-1.208671D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.387 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.2666 -DE/DX = -0.0036 ! ! R5 R(1,11) 2.5528 -DE/DX = -0.0002 ! ! R6 R(3,9) 2.5517 -DE/DX = 0.0006 ! ! R7 R(4,5) 1.4007 -DE/DX = 0.0003 ! ! R8 R(4,6) 1.0908 -DE/DX = 0.0 ! ! R9 R(4,11) 2.8883 -DE/DX = 0.0005 ! ! R10 R(5,7) 1.0874 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0866 -DE/DX = 0.0 ! ! R12 R(5,13) 2.2 -DE/DX = -0.0101 ! ! R13 R(5,16) 2.532 -DE/DX = -0.0007 ! ! R14 R(8,12) 2.8924 -DE/DX = -0.0006 ! ! R15 R(8,13) 2.5315 -DE/DX = 0.0004 ! ! R16 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0859 -DE/DX = 0.0 ! ! R18 R(9,12) 1.3871 -DE/DX = -0.0002 ! ! R19 R(12,13) 1.4007 -DE/DX = 0.0002 ! ! R20 R(12,14) 1.0908 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0874 -DE/DX = 0.0 ! ! R22 R(13,16) 1.0865 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 114.9404 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.3627 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9853 -DE/DX = 0.0002 ! ! A4 A(1,4,5) 122.4036 -DE/DX = 0.0003 ! ! A5 A(1,4,6) 117.8075 -DE/DX = -0.0002 ! ! A6 A(5,4,6) 117.6046 -DE/DX = -0.0001 ! ! A7 A(4,5,7) 119.7479 -DE/DX = -0.0002 ! ! A8 A(4,5,8) 119.1969 -DE/DX = 0.0003 ! ! A9 A(7,5,8) 114.4374 -DE/DX = -0.0002 ! ! A10 A(10,9,11) 114.934 -DE/DX = 0.0001 ! ! A11 A(10,9,12) 120.3683 -DE/DX = 0.0001 ! ! A12 A(11,9,12) 119.9629 -DE/DX = -0.0002 ! ! A13 A(9,12,13) 122.4089 -DE/DX = -0.0003 ! ! A14 A(9,12,14) 117.8067 -DE/DX = 0.0001 ! ! A15 A(13,12,14) 117.6012 -DE/DX = 0.0002 ! ! A16 A(12,13,15) 119.7367 -DE/DX = 0.0 ! ! A17 A(12,13,16) 119.218 -DE/DX = -0.0003 ! ! A18 A(15,13,16) 114.4257 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.8364 -DE/DX = -0.0001 ! ! D2 D(2,1,4,6) -15.0471 -DE/DX = 0.0001 ! ! D3 D(3,1,4,5) 27.7088 -DE/DX = -0.0005 ! ! D4 D(3,1,4,6) -169.502 -DE/DX = -0.0004 ! ! D5 D(1,4,5,7) -179.9015 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -29.9959 -DE/DX = -0.0001 ! ! D7 D(6,4,5,7) 17.2762 -DE/DX = -0.0001 ! ! D8 D(6,4,5,8) 167.1819 -DE/DX = -0.0002 ! ! D9 D(10,9,12,13) -177.8795 -DE/DX = 0.0001 ! ! D10 D(10,9,12,14) -15.0859 -DE/DX = -0.0001 ! ! D11 D(11,9,12,13) 27.7264 -DE/DX = -0.0002 ! ! D12 D(11,9,12,14) -169.48 -DE/DX = -0.0003 ! ! D13 D(9,12,13,15) -179.8888 -DE/DX = -0.0001 ! ! D14 D(9,12,13,16) -29.9902 -DE/DX = -0.0006 ! ! D15 D(14,12,13,15) 17.2843 -DE/DX = 0.0001 ! ! D16 D(14,12,13,16) 167.1829 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277591 0.664410 -0.054162 2 1 0 -0.825907 0.600650 0.882358 3 1 0 0.698991 1.133443 0.018080 4 6 0 -0.954357 0.655249 -1.264860 5 6 0 -0.289058 0.690663 -2.496950 6 1 0 -1.997114 0.335119 -1.262524 7 1 0 -0.863045 0.683390 -3.420471 8 1 0 0.669416 1.197579 -2.567388 9 6 0 0.625083 -1.413890 -0.111402 10 1 0 1.197067 -1.391583 0.812787 11 1 0 -0.349190 -1.887351 -0.035467 12 6 0 1.270750 -1.350287 -1.337413 13 6 0 0.574351 -1.332067 -2.552553 14 1 0 2.313169 -1.029244 -1.347474 15 1 0 1.124870 -1.283395 -3.489052 16 1 0 -0.385527 -1.836442 -2.621343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087100 0.000000 3 H 1.085783 1.831983 0.000000 4 C 1.387042 2.151749 2.146663 0.000000 5 C 2.442955 3.422869 2.738187 1.400687 0.000000 6 H 2.127282 2.458201 3.089701 1.090794 2.137212 7 H 3.416892 4.303785 3.803437 2.157728 1.087385 8 H 2.738138 3.806976 2.586432 2.151126 1.086553 9 C 2.266590 2.674192 2.551693 2.847180 3.309929 10 H 2.674570 2.840116 2.693584 3.624192 4.183141 11 H 2.552834 2.694404 3.197928 2.888330 3.564921 12 C 2.846594 3.623467 2.886725 2.996421 2.818333 13 C 3.309635 4.182671 3.564046 2.818604 2.200000 14 H 3.354573 4.181209 3.024487 3.677101 3.324298 15 H 4.190383 5.144355 4.280473 3.609510 2.623044 16 H 3.585573 4.290603 4.118610 2.893466 2.532003 6 7 8 9 10 6 H 0.000000 7 H 2.462548 0.000000 8 H 3.091422 1.827724 0.000000 9 C 3.355597 4.190828 3.585192 0.000000 10 H 4.182249 5.144905 4.290427 1.087102 0.000000 11 H 3.026664 4.281472 4.118856 1.085881 1.832002 12 C 3.677654 3.609439 2.892414 1.387095 2.151858 13 C 3.325074 2.623253 2.531474 2.443048 3.422986 14 H 4.521863 4.161582 3.024707 2.127314 2.458394 15 H 4.162187 2.797276 2.685541 3.416919 4.303805 16 H 3.026430 2.686296 3.212647 2.738555 3.807329 11 12 13 14 15 11 H 0.000000 12 C 2.146556 0.000000 13 C 2.738063 1.400667 0.000000 14 H 3.089639 1.090784 2.137149 0.000000 15 H 3.803270 2.157616 1.087415 2.462317 0.000000 16 H 2.586632 2.151296 1.086505 3.091484 1.827589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103977 -1.221020 -0.253000 2 1 0 1.401031 -2.151840 0.223571 3 1 0 0.904183 -1.295160 -1.317663 4 6 0 1.467866 -0.002517 0.300822 5 6 0 1.071296 1.221717 -0.252267 6 1 0 1.828593 0.001119 1.330236 7 1 0 1.382886 2.151901 0.216853 8 1 0 0.909190 1.291258 -1.324407 9 6 0 -1.105406 -1.220062 0.253021 10 1 0 -1.403691 -2.150564 -0.223406 11 1 0 -0.906869 -1.294177 1.318022 12 6 0 -1.467496 -0.001051 -0.300999 13 6 0 -1.070037 1.222730 0.252403 14 1 0 -1.827479 0.003059 -1.330661 15 1 0 -1.380541 2.153174 -0.216993 16 1 0 -0.908508 1.292447 1.324569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4708959 3.5489738 2.2622795 ********************************************************************** 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 -- -10.18656 -10.18655 -10.18377 -10.18375 -10.17379 Alpha occ. eigenvalues -- -10.17377 -0.79508 -0.75766 -0.68308 -0.63900 Alpha occ. eigenvalues -- -0.54981 -0.54212 -0.46841 -0.45634 -0.42859 Alpha occ. eigenvalues -- -0.40903 -0.37308 -0.35957 -0.35389 -0.34876 Alpha occ. eigenvalues -- -0.33803 -0.22455 -0.21838 Alpha virt. eigenvalues -- 0.00472 0.01704 0.10788 0.11175 0.12281 Alpha virt. eigenvalues -- 0.13358 0.14836 0.15308 0.18902 0.19033 Alpha virt. eigenvalues -- 0.20030 0.20144 0.22306 0.31494 0.31651 Alpha virt. eigenvalues -- 0.36491 0.37005 0.50243 0.50435 0.50887 Alpha virt. eigenvalues -- 0.51866 0.56212 0.57702 0.60588 0.64039 Alpha virt. eigenvalues -- 0.64801 0.65960 0.66547 0.67818 0.71678 Alpha virt. eigenvalues -- 0.78804 0.82133 0.82753 0.85151 0.86417 Alpha virt. eigenvalues -- 0.86720 0.87576 0.89977 0.93148 0.95064 Alpha virt. eigenvalues -- 0.96159 0.97178 0.97978 1.08674 1.09541 Alpha virt. eigenvalues -- 1.16301 1.18723 1.20051 1.35191 1.36658 Alpha virt. eigenvalues -- 1.40254 1.50173 1.54161 1.57218 1.69351 Alpha virt. eigenvalues -- 1.71914 1.76244 1.77751 1.80444 1.87288 Alpha virt. eigenvalues -- 1.98748 1.99009 2.02495 2.02825 2.05336 Alpha virt. eigenvalues -- 2.07781 2.13709 2.21954 2.25385 2.27202 Alpha virt. eigenvalues -- 2.27947 2.29023 2.31667 2.50937 2.54031 Alpha virt. eigenvalues -- 2.56287 2.56865 2.75967 2.81214 2.86955 Alpha virt. eigenvalues -- 2.89420 4.15008 4.25482 4.27740 4.37808 Alpha virt. eigenvalues -- 4.40262 4.49079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077125 0.362436 0.373020 0.576402 -0.044926 -0.053328 2 H 0.362436 0.571109 -0.042521 -0.027311 0.005153 -0.007107 3 H 0.373020 -0.042521 0.567749 -0.034277 -0.009325 0.005692 4 C 0.576402 -0.027311 -0.034277 4.736058 0.549880 0.374986 5 C -0.044926 0.005153 -0.009325 0.549880 5.084127 -0.053934 6 H -0.053328 -0.007107 0.005692 0.374986 -0.053934 0.618176 7 H 0.005090 -0.000201 -0.000041 -0.027320 0.361949 -0.006773 8 H -0.009049 -0.000051 0.005250 -0.034161 0.372252 0.005591 9 C 0.100811 -0.004098 -0.010564 -0.021961 -0.017948 -0.000747 10 H -0.004104 -0.000195 -0.000976 0.000865 0.000332 -0.000020 11 H -0.010533 -0.000975 0.001084 -0.003344 0.000026 0.000994 12 C -0.021989 0.000865 -0.003360 -0.031274 -0.024189 -0.000170 13 C -0.017962 0.000332 0.000025 -0.024176 0.129736 -0.000643 14 H -0.000748 -0.000020 0.000999 -0.000169 -0.000646 0.000019 15 H 0.000364 -0.000001 -0.000027 0.001016 -0.006528 -0.000026 16 H 0.000043 -0.000023 0.000058 -0.003491 -0.012612 0.001053 7 8 9 10 11 12 1 C 0.005090 -0.009049 0.100811 -0.004104 -0.010533 -0.021989 2 H -0.000201 -0.000051 -0.004098 -0.000195 -0.000975 0.000865 3 H -0.000041 0.005250 -0.010564 -0.000976 0.001084 -0.003360 4 C -0.027320 -0.034161 -0.021961 0.000865 -0.003344 -0.031274 5 C 0.361949 0.372252 -0.017948 0.000332 0.000026 -0.024189 6 H -0.006773 0.005591 -0.000747 -0.000020 0.000994 -0.000170 7 H 0.571791 -0.041727 0.000363 -0.000001 -0.000027 0.001016 8 H -0.041727 0.568657 0.000042 -0.000024 0.000058 -0.003504 9 C 0.000363 0.000042 5.077224 0.362431 0.372998 0.576369 10 H -0.000001 -0.000024 0.362431 0.571119 -0.042519 -0.027313 11 H -0.000027 0.000058 0.372998 -0.042519 0.567771 -0.034283 12 C 0.001016 -0.003504 0.576369 -0.027313 -0.034283 4.736130 13 C -0.006524 -0.012633 -0.044934 0.005152 -0.009327 0.549912 14 H -0.000025 0.001057 -0.053345 -0.007103 0.005693 0.374989 15 H -0.000174 -0.001060 0.005090 -0.000201 -0.000041 -0.027323 16 H -0.001057 0.001269 -0.009047 -0.000051 0.005248 -0.034144 13 14 15 16 1 C -0.017962 -0.000748 0.000364 0.000043 2 H 0.000332 -0.000020 -0.000001 -0.000023 3 H 0.000025 0.000999 -0.000027 0.000058 4 C -0.024176 -0.000169 0.001016 -0.003491 5 C 0.129736 -0.000646 -0.006528 -0.012612 6 H -0.000643 0.000019 -0.000026 0.001053 7 H -0.006524 -0.000025 -0.000174 -0.001057 8 H -0.012633 0.001057 -0.001060 0.001269 9 C -0.044934 -0.053345 0.005090 -0.009047 10 H 0.005152 -0.007103 -0.000201 -0.000051 11 H -0.009327 0.005693 -0.000041 0.005248 12 C 0.549912 0.374989 -0.027323 -0.034144 13 C 5.084103 -0.053925 0.361943 0.372254 14 H -0.053925 0.618173 -0.006777 0.005590 15 H 0.361943 -0.006777 0.571839 -0.041742 16 H 0.372254 0.005590 -0.041742 0.568620 Mulliken atomic charges: 1 1 C -0.332651 2 H 0.142607 3 H 0.147214 4 C -0.031723 5 C -0.333346 6 H 0.116237 7 H 0.143663 8 H 0.148032 9 C -0.332684 10 H 0.142610 11 H 0.147177 12 C -0.031731 13 C -0.333332 14 H 0.116242 15 H 0.143651 16 H 0.148034 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042830 2 H 0.000000 3 H 0.000000 4 C 0.084514 5 C -0.041651 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.042896 10 H 0.000000 11 H 0.000000 12 C 0.084510 13 C -0.041647 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 606.9137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0231 Z= 0.0000 Tot= 0.0231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8902 YY= -35.5260 ZZ= -36.0702 XY= 0.0046 XZ= 1.7157 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0614 YY= 2.3028 ZZ= 1.7586 XY= 0.0046 XZ= 1.7157 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -0.1874 ZZZ= 0.0005 XYY= -0.0023 XXY= 0.2167 XXZ= 0.0064 XZZ= -0.0036 YZZ= -0.0074 YYZ= 0.0012 XYZ= -0.0763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.6804 YYYY= -319.3621 ZZZZ= -92.5322 XXXY= 0.0331 XXXZ= 11.5105 YYYX= 0.0132 YYYZ= -0.0033 ZZZX= 1.5396 ZZZY= 0.0005 XXYY= -118.5502 XXZZ= -80.6969 YYZZ= -70.7635 XXYZ= -0.0031 YYXZ= 3.8210 ZZXY= 0.0005 N-N= 2.249079578167D+02 E-N=-9.919220445283D+02 KE= 2.321219284348D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|24-Oct-2012|0||# OPT=MO DREDUNDANT FREQ B3LYP/6-31G(D) GEOM=CONNECTIVITY||Title Card Required| |0,1|C,-0.4358041274,1.0120918923,1.2487625311|H,-0.9841202727,0.94833 16003,2.1852831103|H,0.5407782244,1.4811247772,1.3210042316|C,-1.11257 01145,1.002931162,0.0380650706|C,-0.4472707238,1.0383445802,-1.1940248 559|H,-2.1553270811,0.6828005809,0.0404010464|H,-1.021257827,1.0310720 114,-2.1175461908|H,0.5112030785,1.5452606174,-1.2644636282|C,0.466869 7427,-1.0662084782,1.1915223033|H,1.0388544019,-1.0439014922,2.1157115 439|H,-0.5074026343,-1.5396690411,1.2674572298|C,1.1125367958,-1.00260 52549,-0.0344885231|C,0.4161381035,-0.9843846247,-1.2496284553|H,2.154 9566965,-0.6815616719,-0.0445494455|H,0.9666571439,-0.9357126214,-2.18 6127743|H,-0.5437397881,-1.4887604209,-1.3184185779||Version=IA32W-G03 RevC.01|State=1-A|HF=-234.5535028|RMSD=3.946e-009|RMSF=2.271e-003|Dipo le=0.0000282,-0.0000062,-0.0091035|PG=C01 [X(C6H10)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 14 minutes 16.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 24 17:58:38 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=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=11,27=262144000/1; 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; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Users\user\Desktop\chair ts calc freeze 1 DFT.chk Charge = 0 Multiplicity = 1 C,0,-0.4358041274,1.0120918923,1.2487625311 H,0,-0.9841202727,0.9483316003,2.1852831103 H,0,0.5407782244,1.4811247772,1.3210042316 C,0,-1.1125701145,1.002931162,0.0380650706 C,0,-0.4472707238,1.0383445802,-1.1940248559 H,0,-2.1553270811,0.6828005809,0.0404010464 H,0,-1.021257827,1.0310720114,-2.1175461908 H,0,0.5112030785,1.5452606174,-1.2644636282 C,0,0.4668697427,-1.0662084782,1.1915223033 H,0,1.0388544019,-1.0439014922,2.1157115439 H,0,-0.5074026343,-1.5396690411,1.2674572298 C,0,1.1125367958,-1.0026052549,-0.0344885231 C,0,0.4161381035,-0.9843846247,-1.2496284553 H,0,2.1549566965,-0.6815616719,-0.0445494455 H,0,0.9666571439,-0.9357126214,-2.186127743 H,0,-0.5437397881,-1.4887604209,-1.3184185779 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0858 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.387 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2666 frozen, calculate D2E/DX2 analyt! ! R5 R(1,11) 2.5528 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.5517 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4007 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0908 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.8883 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0874 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.2 frozen, calculate D2E/DX2 analyt! ! R13 R(5,16) 2.532 calculate D2E/DX2 analytically ! ! R14 R(8,12) 2.8924 calculate D2E/DX2 analytically ! ! R15 R(8,13) 2.5315 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.3871 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4007 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0908 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0874 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.0865 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9404 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.3627 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9853 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 122.4036 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 117.8075 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.6046 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 119.7479 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 119.1969 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 114.4374 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 114.934 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 120.3683 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 119.9629 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 122.4089 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 117.8067 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.6012 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 119.7367 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 119.218 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 114.4257 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.8364 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -15.0471 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 27.7088 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -169.502 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) -179.9015 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) -29.9959 calculate D2E/DX2 analytically ! ! D7 D(6,4,5,7) 17.2762 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,8) 167.1819 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -177.8795 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -15.0859 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 27.7264 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) -169.48 calculate D2E/DX2 analytically ! ! D13 D(9,12,13,15) -179.8888 calculate D2E/DX2 analytically ! ! D14 D(9,12,13,16) -29.9902 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) 17.2843 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) 167.1829 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435804 1.012092 1.248763 2 1 0 -0.984120 0.948332 2.185283 3 1 0 0.540778 1.481125 1.321004 4 6 0 -1.112570 1.002931 0.038065 5 6 0 -0.447271 1.038345 -1.194025 6 1 0 -2.155327 0.682801 0.040401 7 1 0 -1.021258 1.031072 -2.117546 8 1 0 0.511203 1.545261 -1.264464 9 6 0 0.466870 -1.066208 1.191522 10 1 0 1.038854 -1.043901 2.115712 11 1 0 -0.507403 -1.539669 1.267457 12 6 0 1.112537 -1.002605 -0.034489 13 6 0 0.416138 -0.984385 -1.249628 14 1 0 2.154957 -0.681562 -0.044549 15 1 0 0.966657 -0.935713 -2.186128 16 1 0 -0.543740 -1.488760 -1.318419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087100 0.000000 3 H 1.085783 1.831983 0.000000 4 C 1.387042 2.151749 2.146663 0.000000 5 C 2.442955 3.422869 2.738187 1.400687 0.000000 6 H 2.127282 2.458201 3.089701 1.090794 2.137212 7 H 3.416892 4.303785 3.803437 2.157728 1.087385 8 H 2.738138 3.806976 2.586432 2.151126 1.086553 9 C 2.266590 2.674192 2.551693 2.847180 3.309929 10 H 2.674570 2.840116 2.693584 3.624192 4.183141 11 H 2.552834 2.694404 3.197928 2.888330 3.564921 12 C 2.846594 3.623467 2.886725 2.996421 2.818333 13 C 3.309635 4.182671 3.564046 2.818604 2.200000 14 H 3.354573 4.181209 3.024487 3.677101 3.324298 15 H 4.190383 5.144355 4.280473 3.609510 2.623044 16 H 3.585573 4.290603 4.118610 2.893466 2.532003 6 7 8 9 10 6 H 0.000000 7 H 2.462548 0.000000 8 H 3.091422 1.827724 0.000000 9 C 3.355597 4.190828 3.585192 0.000000 10 H 4.182249 5.144905 4.290427 1.087102 0.000000 11 H 3.026664 4.281472 4.118856 1.085881 1.832002 12 C 3.677654 3.609439 2.892414 1.387095 2.151858 13 C 3.325074 2.623253 2.531474 2.443048 3.422986 14 H 4.521863 4.161582 3.024707 2.127314 2.458394 15 H 4.162187 2.797276 2.685541 3.416919 4.303805 16 H 3.026430 2.686296 3.212647 2.738555 3.807329 11 12 13 14 15 11 H 0.000000 12 C 2.146556 0.000000 13 C 2.738063 1.400667 0.000000 14 H 3.089639 1.090784 2.137149 0.000000 15 H 3.803270 2.157616 1.087415 2.462317 0.000000 16 H 2.586632 2.151296 1.086505 3.091484 1.827589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103977 -1.221020 -0.253000 2 1 0 1.401031 -2.151840 0.223571 3 1 0 0.904183 -1.295160 -1.317663 4 6 0 1.467866 -0.002517 0.300822 5 6 0 1.071296 1.221717 -0.252267 6 1 0 1.828593 0.001119 1.330236 7 1 0 1.382886 2.151901 0.216853 8 1 0 0.909190 1.291258 -1.324407 9 6 0 -1.105406 -1.220062 0.253021 10 1 0 -1.403691 -2.150564 -0.223406 11 1 0 -0.906869 -1.294177 1.318022 12 6 0 -1.467496 -0.001051 -0.300999 13 6 0 -1.070037 1.222730 0.252403 14 1 0 -1.827479 0.003059 -1.330661 15 1 0 -1.380541 2.153174 -0.216993 16 1 0 -0.908508 1.292447 1.324569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4708959 3.5489738 2.2622795 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 224.9079578167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: C:\Users\user\Desktop\chair ts calc freeze 1 DFT.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) = -234.553502802 A.U. after 1 cycles Convg = 0.3546D-08 -V/T = 2.0105 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= 2.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 70.07 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 -- -10.18656 -10.18655 -10.18377 -10.18375 -10.17379 Alpha occ. eigenvalues -- -10.17377 -0.79508 -0.75766 -0.68308 -0.63900 Alpha occ. eigenvalues -- -0.54981 -0.54212 -0.46841 -0.45634 -0.42859 Alpha occ. eigenvalues -- -0.40903 -0.37308 -0.35957 -0.35389 -0.34876 Alpha occ. eigenvalues -- -0.33803 -0.22455 -0.21838 Alpha virt. eigenvalues -- 0.00472 0.01704 0.10788 0.11175 0.12281 Alpha virt. eigenvalues -- 0.13358 0.14836 0.15308 0.18902 0.19033 Alpha virt. eigenvalues -- 0.20030 0.20144 0.22306 0.31494 0.31651 Alpha virt. eigenvalues -- 0.36491 0.37005 0.50243 0.50435 0.50887 Alpha virt. eigenvalues -- 0.51866 0.56212 0.57702 0.60588 0.64039 Alpha virt. eigenvalues -- 0.64801 0.65960 0.66547 0.67818 0.71678 Alpha virt. eigenvalues -- 0.78804 0.82133 0.82753 0.85151 0.86417 Alpha virt. eigenvalues -- 0.86720 0.87576 0.89977 0.93148 0.95064 Alpha virt. eigenvalues -- 0.96159 0.97178 0.97978 1.08674 1.09541 Alpha virt. eigenvalues -- 1.16301 1.18723 1.20051 1.35191 1.36658 Alpha virt. eigenvalues -- 1.40254 1.50173 1.54161 1.57218 1.69351 Alpha virt. eigenvalues -- 1.71914 1.76244 1.77751 1.80444 1.87288 Alpha virt. eigenvalues -- 1.98748 1.99009 2.02495 2.02825 2.05336 Alpha virt. eigenvalues -- 2.07781 2.13709 2.21954 2.25385 2.27202 Alpha virt. eigenvalues -- 2.27947 2.29023 2.31667 2.50937 2.54031 Alpha virt. eigenvalues -- 2.56287 2.56865 2.75967 2.81214 2.86955 Alpha virt. eigenvalues -- 2.89420 4.15008 4.25482 4.27740 4.37808 Alpha virt. eigenvalues -- 4.40262 4.49079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077125 0.362436 0.373020 0.576402 -0.044926 -0.053328 2 H 0.362436 0.571109 -0.042521 -0.027311 0.005153 -0.007107 3 H 0.373020 -0.042521 0.567749 -0.034277 -0.009325 0.005692 4 C 0.576402 -0.027311 -0.034277 4.736059 0.549880 0.374986 5 C -0.044926 0.005153 -0.009325 0.549880 5.084127 -0.053934 6 H -0.053328 -0.007107 0.005692 0.374986 -0.053934 0.618176 7 H 0.005090 -0.000201 -0.000041 -0.027320 0.361949 -0.006773 8 H -0.009049 -0.000051 0.005250 -0.034161 0.372252 0.005591 9 C 0.100811 -0.004098 -0.010564 -0.021961 -0.017948 -0.000747 10 H -0.004104 -0.000195 -0.000976 0.000865 0.000332 -0.000020 11 H -0.010533 -0.000975 0.001084 -0.003344 0.000026 0.000994 12 C -0.021989 0.000865 -0.003360 -0.031274 -0.024189 -0.000170 13 C -0.017962 0.000332 0.000025 -0.024176 0.129736 -0.000643 14 H -0.000748 -0.000020 0.000999 -0.000169 -0.000646 0.000019 15 H 0.000364 -0.000001 -0.000027 0.001016 -0.006528 -0.000026 16 H 0.000043 -0.000023 0.000058 -0.003491 -0.012613 0.001053 7 8 9 10 11 12 1 C 0.005090 -0.009049 0.100811 -0.004104 -0.010533 -0.021989 2 H -0.000201 -0.000051 -0.004098 -0.000195 -0.000975 0.000865 3 H -0.000041 0.005250 -0.010564 -0.000976 0.001084 -0.003360 4 C -0.027320 -0.034161 -0.021961 0.000865 -0.003344 -0.031274 5 C 0.361949 0.372252 -0.017948 0.000332 0.000026 -0.024189 6 H -0.006773 0.005591 -0.000747 -0.000020 0.000994 -0.000170 7 H 0.571791 -0.041727 0.000363 -0.000001 -0.000027 0.001016 8 H -0.041727 0.568657 0.000042 -0.000024 0.000058 -0.003504 9 C 0.000363 0.000042 5.077223 0.362431 0.372998 0.576369 10 H -0.000001 -0.000024 0.362431 0.571119 -0.042519 -0.027313 11 H -0.000027 0.000058 0.372998 -0.042519 0.567772 -0.034283 12 C 0.001016 -0.003504 0.576369 -0.027313 -0.034283 4.736129 13 C -0.006524 -0.012633 -0.044934 0.005152 -0.009327 0.549912 14 H -0.000025 0.001057 -0.053345 -0.007103 0.005693 0.374989 15 H -0.000174 -0.001060 0.005090 -0.000201 -0.000041 -0.027323 16 H -0.001057 0.001269 -0.009047 -0.000051 0.005248 -0.034144 13 14 15 16 1 C -0.017962 -0.000748 0.000364 0.000043 2 H 0.000332 -0.000020 -0.000001 -0.000023 3 H 0.000025 0.000999 -0.000027 0.000058 4 C -0.024176 -0.000169 0.001016 -0.003491 5 C 0.129736 -0.000646 -0.006528 -0.012613 6 H -0.000643 0.000019 -0.000026 0.001053 7 H -0.006524 -0.000025 -0.000174 -0.001057 8 H -0.012633 0.001057 -0.001060 0.001269 9 C -0.044934 -0.053345 0.005090 -0.009047 10 H 0.005152 -0.007103 -0.000201 -0.000051 11 H -0.009327 0.005693 -0.000041 0.005248 12 C 0.549912 0.374989 -0.027323 -0.034144 13 C 5.084103 -0.053925 0.361943 0.372254 14 H -0.053925 0.618173 -0.006777 0.005590 15 H 0.361943 -0.006777 0.571839 -0.041742 16 H 0.372254 0.005590 -0.041742 0.568620 Mulliken atomic charges: 1 1 C -0.332651 2 H 0.142607 3 H 0.147214 4 C -0.031723 5 C -0.333347 6 H 0.116238 7 H 0.143663 8 H 0.148032 9 C -0.332683 10 H 0.142610 11 H 0.147177 12 C -0.031731 13 C -0.333332 14 H 0.116242 15 H 0.143651 16 H 0.148034 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042830 2 H 0.000000 3 H 0.000000 4 C 0.084514 5 C -0.041651 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.042896 10 H 0.000000 11 H 0.000000 12 C 0.084511 13 C -0.041647 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.073601 2 H 0.001358 3 H -0.016502 4 C -0.120993 5 C 0.088558 6 H 0.001905 7 H -0.006903 8 H -0.020945 9 C 0.073676 10 H 0.001316 11 H -0.016582 12 C -0.120946 13 C 0.088400 14 H 0.001894 15 H -0.006921 16 H -0.020917 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058457 2 H 0.000000 3 H 0.000000 4 C -0.119088 5 C 0.060711 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.058410 10 H 0.000000 11 H 0.000000 12 C -0.119051 13 C 0.060562 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 606.9137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0231 Z= 0.0000 Tot= 0.0231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8902 YY= -35.5260 ZZ= -36.0702 XY= 0.0046 XZ= 1.7157 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0614 YY= 2.3028 ZZ= 1.7586 XY= 0.0046 XZ= 1.7157 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -0.1874 ZZZ= 0.0005 XYY= -0.0023 XXY= 0.2167 XXZ= 0.0064 XZZ= -0.0036 YZZ= -0.0074 YYZ= 0.0012 XYZ= -0.0763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.6804 YYYY= -319.3621 ZZZZ= -92.5322 XXXY= 0.0330 XXXZ= 11.5105 YYYX= 0.0132 YYYZ= -0.0033 ZZZX= 1.5396 ZZZY= 0.0005 XXYY= -118.5502 XXZZ= -80.6969 YYZZ= -70.7635 XXYZ= -0.0031 YYXZ= 3.8210 ZZXY= 0.0005 N-N= 2.249079578167D+02 E-N=-9.919220445499D+02 KE= 2.321219284436D+02 Exact polarizability: 75.193 0.008 80.613 3.537 -0.003 54.410 Approx polarizability: 130.774 0.015 137.078 5.782 -0.003 80.647 Full mass-weighted force constant matrix: Low frequencies --- -506.1200 -14.0823 -0.0006 0.0002 0.0006 33.7977 Low frequencies --- 47.6884 177.1789 198.2289 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.1902359 2.0525441 0.3961587 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 -- -506.1199 176.8000 198.2277 Red. masses -- 9.8648 2.3028 6.7521 Frc consts -- 1.4888 0.0424 0.1563 IR Inten -- 0.7291 0.7642 0.0053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.42 -0.03 0.07 0.05 -0.03 0.16 0.35 -0.01 -0.08 2 1 -0.21 0.00 0.01 0.03 0.05 0.33 0.28 -0.02 -0.08 3 1 0.09 -0.02 -0.04 0.15 -0.20 0.15 0.16 0.04 -0.05 4 6 0.00 0.06 0.00 0.01 0.06 0.00 0.15 -0.01 0.00 5 6 0.46 -0.03 -0.08 -0.02 -0.03 -0.16 0.33 0.01 -0.03 6 1 -0.02 0.01 0.00 0.01 0.22 0.00 0.16 -0.03 -0.01 7 1 0.19 0.01 0.00 0.00 0.05 -0.33 0.23 0.01 0.04 8 1 -0.05 -0.02 0.01 -0.15 -0.20 -0.15 0.20 0.03 0.00 9 6 0.42 -0.03 -0.07 -0.05 -0.03 -0.16 -0.35 -0.01 0.08 10 1 0.22 0.00 -0.01 -0.03 0.05 -0.33 -0.28 -0.02 0.08 11 1 -0.09 -0.02 0.04 -0.15 -0.20 -0.15 -0.16 0.04 0.05 12 6 0.00 0.06 0.00 -0.01 0.06 0.00 -0.15 -0.01 0.00 13 6 -0.46 -0.03 0.08 0.02 -0.03 0.16 -0.33 0.01 0.03 14 1 0.02 0.01 0.00 -0.01 0.22 0.00 -0.16 -0.03 0.01 15 1 -0.19 0.01 0.00 0.00 0.05 0.33 -0.23 0.01 -0.04 16 1 0.05 -0.02 -0.01 0.15 -0.20 0.15 -0.20 0.03 0.00 4 5 6 A A A Frequencies -- 333.4538 355.0810 435.6274 Red. masses -- 4.1563 1.9123 2.0241 Frc consts -- 0.2723 0.1421 0.2263 IR Inten -- 0.2353 3.2180 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.04 -0.05 0.05 -0.02 -0.06 0.09 2 1 -0.20 0.13 -0.02 0.07 0.00 0.07 0.06 0.03 0.23 3 1 -0.31 0.19 0.06 -0.24 -0.16 0.10 -0.08 -0.27 0.12 4 6 0.03 0.12 -0.02 0.11 -0.01 -0.11 0.11 0.00 -0.10 5 6 0.18 0.16 -0.02 -0.08 0.01 0.06 -0.01 0.06 0.09 6 1 0.10 0.10 -0.04 0.45 -0.01 -0.23 0.34 0.00 -0.18 7 1 0.17 0.13 0.04 0.01 -0.02 0.07 0.04 -0.03 0.25 8 1 0.20 0.23 -0.02 -0.27 0.12 0.09 -0.04 0.28 0.11 9 6 -0.21 -0.16 0.04 -0.04 0.05 0.05 0.02 -0.06 -0.09 10 1 -0.20 -0.13 -0.02 0.07 0.00 0.07 -0.06 0.03 -0.23 11 1 -0.31 -0.19 0.06 -0.24 0.16 0.10 0.09 -0.27 -0.12 12 6 0.03 -0.12 -0.02 0.11 0.01 -0.11 -0.11 0.00 0.10 13 6 0.18 -0.16 -0.02 -0.08 -0.01 0.06 0.01 0.06 -0.09 14 1 0.11 -0.10 -0.04 0.45 0.01 -0.23 -0.34 0.00 0.18 15 1 0.17 -0.13 0.04 0.01 0.02 0.07 -0.04 -0.03 -0.24 16 1 0.20 -0.23 -0.02 -0.27 -0.12 0.09 0.04 0.28 -0.11 7 8 9 A A A Frequencies -- 446.2550 452.3260 741.1972 Red. masses -- 1.6703 2.2584 1.3548 Frc consts -- 0.1960 0.2722 0.4385 IR Inten -- 1.4306 0.0307 0.0915 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.02 -0.04 0.08 0.03 0.00 0.03 -0.02 2 1 0.01 0.04 0.27 -0.04 -0.03 -0.19 -0.37 0.00 0.16 3 1 0.15 -0.32 0.01 -0.15 0.29 0.04 0.23 -0.05 -0.07 4 6 -0.08 0.00 -0.08 0.18 0.00 0.08 0.11 0.00 -0.04 5 6 0.04 0.09 0.02 -0.03 -0.08 0.03 -0.01 -0.03 -0.01 6 1 -0.23 0.00 -0.03 0.41 0.00 0.00 -0.33 0.00 0.12 7 1 0.01 -0.03 0.27 -0.04 0.03 -0.18 -0.32 0.00 0.13 8 1 0.15 0.34 0.02 -0.12 -0.29 0.03 0.15 0.05 -0.04 9 6 0.03 0.08 0.02 0.04 0.08 -0.03 0.00 0.03 0.02 10 1 0.01 -0.04 0.27 0.04 -0.03 0.18 0.36 0.00 -0.16 11 1 0.15 0.33 0.02 0.15 0.29 -0.04 -0.23 -0.04 0.07 12 6 -0.08 0.00 -0.09 -0.18 0.00 -0.08 -0.11 0.00 0.04 13 6 0.04 -0.09 0.02 0.03 -0.08 -0.03 0.01 -0.03 0.02 14 1 -0.23 0.00 -0.03 -0.40 0.00 0.00 0.32 0.00 -0.11 15 1 0.01 0.03 0.28 0.04 0.03 0.18 0.31 0.00 -0.13 16 1 0.16 -0.34 0.02 0.12 -0.28 -0.03 -0.15 0.05 0.04 10 11 12 A A A Frequencies -- 743.7852 775.9685 803.6483 Red. masses -- 1.4644 1.1055 1.0737 Frc consts -- 0.4773 0.3922 0.4086 IR Inten -- 44.7324 1.1238 25.0990 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.00 0.01 -0.03 0.01 0.02 -0.01 2 1 0.46 0.01 -0.18 -0.17 0.07 0.18 -0.44 -0.04 0.16 3 1 -0.25 0.06 0.06 0.26 -0.12 -0.07 -0.18 -0.03 0.04 4 6 -0.13 0.00 0.02 -0.03 0.01 0.00 0.00 -0.04 0.00 5 6 0.04 0.02 -0.01 0.02 0.03 0.04 -0.01 0.03 0.00 6 1 0.24 0.01 -0.11 0.04 -0.03 -0.02 0.01 -0.08 0.00 7 1 0.28 -0.03 -0.07 0.34 0.06 -0.24 0.43 -0.02 -0.17 8 1 -0.05 0.00 0.01 -0.37 -0.14 0.09 0.14 -0.04 -0.03 9 6 0.03 0.03 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.01 10 1 0.46 -0.01 -0.19 -0.17 -0.07 0.18 0.44 -0.04 -0.16 11 1 -0.26 -0.06 0.06 0.27 0.12 -0.07 0.18 -0.03 -0.04 12 6 -0.13 0.00 0.02 -0.03 -0.01 0.00 0.00 -0.04 0.00 13 6 0.04 -0.02 -0.01 0.02 -0.03 0.04 0.01 0.03 -0.01 14 1 0.24 -0.01 -0.11 0.04 0.03 -0.02 -0.01 -0.08 0.00 15 1 0.29 0.03 -0.07 0.34 -0.06 -0.24 -0.43 -0.02 0.17 16 1 -0.06 0.00 0.01 -0.37 0.14 0.09 -0.14 -0.04 0.03 13 14 15 A A A Frequencies -- 871.0169 946.3523 967.0920 Red. masses -- 1.1775 1.2036 1.0966 Frc consts -- 0.5264 0.6351 0.6043 IR Inten -- 2.0484 0.2281 0.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.04 -0.01 0.02 -0.02 0.02 -0.04 2 1 0.03 -0.08 -0.12 0.31 0.01 -0.15 0.23 0.19 0.16 3 1 -0.42 0.15 0.13 0.27 0.07 -0.05 -0.13 -0.29 0.01 4 6 0.00 -0.01 0.00 0.06 0.00 -0.02 0.01 0.00 0.00 5 6 0.00 -0.01 -0.07 -0.04 0.01 0.00 0.01 0.01 0.04 6 1 -0.02 0.10 0.01 -0.19 0.02 0.07 -0.02 -0.26 0.01 7 1 -0.14 -0.08 0.17 0.36 -0.06 -0.10 -0.21 0.17 -0.14 8 1 0.39 0.16 -0.12 0.32 0.01 -0.06 0.17 -0.29 -0.01 9 6 0.00 0.00 -0.05 0.04 -0.01 -0.02 -0.02 -0.02 -0.04 10 1 -0.03 -0.08 0.12 -0.31 0.01 0.14 0.23 -0.20 0.16 11 1 0.42 0.15 -0.13 -0.27 0.07 0.05 -0.13 0.30 0.01 12 6 0.00 -0.01 0.00 -0.06 0.00 0.02 0.01 0.00 0.00 13 6 0.00 -0.01 0.07 0.04 0.01 0.00 0.01 -0.01 0.04 14 1 0.02 0.10 -0.01 0.19 0.02 -0.07 -0.02 0.26 0.01 15 1 0.14 -0.08 -0.17 -0.36 -0.06 0.10 -0.21 -0.18 -0.15 16 1 -0.39 0.16 0.12 -0.32 0.01 0.06 0.17 0.29 -0.01 16 17 18 A A A Frequencies -- 971.2185 994.7810 1004.1788 Red. masses -- 1.0677 1.3071 1.1920 Frc consts -- 0.5934 0.7621 0.7082 IR Inten -- 0.3139 6.7177 33.0644 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.08 0.00 -0.04 -0.05 0.04 0.00 2 1 -0.21 -0.18 -0.15 -0.47 -0.07 0.15 0.10 0.14 0.10 3 1 0.21 0.29 -0.03 -0.26 -0.06 0.04 0.42 -0.04 -0.09 4 6 -0.01 0.00 0.00 -0.06 0.00 0.04 -0.03 0.00 0.02 5 6 -0.01 -0.01 -0.03 0.01 0.02 -0.01 -0.01 -0.05 -0.01 6 1 0.05 0.23 -0.02 0.35 -0.03 -0.10 0.41 0.02 -0.14 7 1 0.16 -0.16 0.15 -0.16 0.06 0.03 -0.05 -0.12 0.15 8 1 -0.26 0.28 0.03 0.06 -0.01 -0.02 0.20 0.05 -0.04 9 6 -0.02 -0.02 -0.03 0.08 0.00 -0.04 -0.05 -0.04 0.00 10 1 0.21 -0.18 0.15 -0.47 0.07 0.15 0.10 -0.14 0.10 11 1 -0.21 0.28 0.03 -0.26 0.06 0.04 0.42 0.04 -0.09 12 6 0.01 0.00 0.00 -0.06 0.00 0.04 -0.03 0.00 0.02 13 6 0.01 -0.01 0.03 0.01 -0.02 -0.01 -0.01 0.05 -0.01 14 1 -0.05 0.23 0.02 0.35 0.03 -0.10 0.41 -0.02 -0.14 15 1 -0.16 -0.16 -0.15 -0.16 -0.06 0.03 -0.05 0.12 0.15 16 1 0.25 0.28 -0.03 0.06 0.01 -0.02 0.20 -0.05 -0.04 19 20 21 A A A Frequencies -- 1017.8263 1025.7238 1074.5723 Red. masses -- 1.2874 1.4835 1.6600 Frc consts -- 0.7858 0.9196 1.1294 IR Inten -- 0.1563 0.0329 0.1950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.01 -0.01 0.09 -0.02 -0.03 -0.11 0.02 2 1 0.10 -0.06 -0.10 0.02 0.22 0.21 -0.05 -0.24 -0.22 3 1 0.16 0.04 -0.04 0.24 -0.08 -0.06 0.25 0.11 -0.06 4 6 -0.01 -0.01 0.02 -0.06 0.00 0.00 0.02 0.00 0.01 5 6 0.09 0.02 -0.03 -0.01 -0.09 -0.02 -0.05 0.12 0.02 6 1 0.07 0.02 -0.01 0.35 0.01 -0.15 0.15 -0.02 -0.02 7 1 -0.48 0.16 0.06 0.08 -0.24 0.20 0.03 0.23 -0.25 8 1 -0.41 0.02 0.06 0.25 0.07 -0.05 0.33 -0.12 -0.07 9 6 -0.03 0.05 0.01 0.01 0.09 0.02 -0.03 0.11 0.02 10 1 0.10 0.06 -0.10 -0.02 0.22 -0.21 -0.06 0.25 -0.22 11 1 0.15 -0.04 -0.04 -0.24 -0.08 0.05 0.26 -0.11 -0.06 12 6 -0.01 0.01 0.02 0.06 0.00 0.00 0.02 0.00 0.02 13 6 0.09 -0.02 -0.03 0.01 -0.09 0.02 -0.05 -0.12 0.02 14 1 0.07 -0.02 -0.01 -0.35 0.01 0.15 0.17 0.02 -0.03 15 1 -0.48 -0.16 0.06 -0.07 -0.23 -0.20 0.02 -0.24 -0.25 16 1 -0.41 -0.02 0.06 -0.25 0.07 0.05 0.35 0.13 -0.07 22 23 24 A A A Frequencies -- 1075.7008 1265.2337 1285.9387 Red. masses -- 1.3021 1.5465 1.9022 Frc consts -- 0.8877 1.4586 1.8533 IR Inten -- 0.1221 0.4923 0.1776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.01 0.01 -0.04 -0.02 -0.03 -0.05 -0.11 2 1 -0.17 -0.17 -0.10 -0.10 -0.09 -0.05 0.02 0.00 -0.01 3 1 0.28 0.05 -0.09 -0.07 -0.02 -0.01 -0.14 -0.47 -0.06 4 6 -0.02 -0.01 0.04 -0.03 0.08 -0.06 0.06 0.04 0.14 5 6 -0.01 0.08 -0.02 0.01 -0.05 0.09 -0.03 0.00 -0.04 6 1 0.37 -0.02 -0.10 -0.03 0.53 -0.07 0.04 0.34 0.15 7 1 -0.21 0.20 -0.11 0.03 -0.03 0.01 0.10 -0.06 0.02 8 1 0.31 -0.06 -0.09 0.17 -0.35 0.05 -0.03 0.25 -0.03 9 6 0.01 -0.07 0.01 -0.01 -0.04 0.02 0.03 -0.05 0.11 10 1 0.17 -0.16 0.09 0.10 -0.09 0.05 -0.02 0.00 0.01 11 1 -0.27 0.04 0.08 0.07 -0.02 0.01 0.14 -0.47 0.06 12 6 0.02 -0.01 -0.04 0.03 0.08 0.06 -0.06 0.04 -0.14 13 6 0.01 0.07 0.02 -0.01 -0.05 -0.09 0.03 0.00 0.04 14 1 -0.36 -0.02 0.10 0.03 0.53 0.07 -0.04 0.34 -0.15 15 1 0.21 0.19 0.10 -0.03 -0.03 -0.01 -0.10 -0.06 -0.02 16 1 -0.29 -0.06 0.08 -0.17 -0.35 -0.05 0.03 0.25 0.03 25 26 27 A A A Frequencies -- 1292.7281 1306.8627 1446.4225 Red. masses -- 1.8641 1.3772 1.3248 Frc consts -- 1.8354 1.3858 1.6330 IR Inten -- 1.2460 0.4180 3.1891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.04 -0.04 -0.05 -0.08 0.02 -0.01 0.02 2 1 0.09 0.05 0.02 0.06 -0.01 -0.05 -0.10 -0.21 -0.28 3 1 -0.03 -0.23 -0.02 -0.09 -0.34 -0.05 0.02 -0.23 0.03 4 6 0.06 -0.04 0.13 0.03 0.04 0.06 0.00 0.11 0.00 5 6 -0.05 0.05 -0.10 0.00 -0.02 0.01 -0.02 -0.01 -0.02 6 1 0.04 -0.36 0.15 0.01 0.58 0.07 0.01 -0.39 0.00 7 1 0.13 -0.02 -0.04 0.03 -0.02 0.02 0.09 -0.19 0.26 8 1 -0.12 0.45 -0.07 0.03 -0.01 0.01 -0.02 -0.20 -0.03 9 6 -0.02 0.01 -0.04 -0.03 0.05 -0.08 -0.02 -0.01 -0.02 10 1 0.09 -0.05 0.02 0.06 0.01 -0.05 0.10 -0.21 0.28 11 1 -0.03 0.23 -0.02 -0.09 0.34 -0.05 -0.02 -0.23 -0.03 12 6 0.06 0.04 0.13 0.03 -0.04 0.06 0.00 0.11 0.00 13 6 -0.05 -0.05 -0.10 0.00 0.02 0.01 0.02 -0.01 0.02 14 1 0.04 0.36 0.15 0.01 -0.58 0.07 -0.01 -0.39 0.00 15 1 0.13 0.02 -0.04 0.03 0.02 0.02 -0.09 -0.19 -0.26 16 1 -0.12 -0.45 -0.07 0.03 0.01 0.01 0.02 -0.20 0.03 28 29 30 A A A Frequencies -- 1464.8584 1548.4694 1549.6066 Red. masses -- 1.1930 1.3129 1.3069 Frc consts -- 1.5083 1.8548 1.8490 IR Inten -- 0.0243 0.0201 5.8236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.02 -0.04 -0.03 0.01 0.06 0.04 2 1 0.08 0.20 0.31 0.06 0.13 0.24 -0.08 -0.15 -0.30 3 1 -0.06 0.30 -0.02 -0.03 0.21 -0.04 0.06 -0.29 0.05 4 6 0.00 -0.09 0.00 0.02 -0.03 0.03 -0.03 0.01 -0.03 5 6 0.00 -0.01 0.02 -0.01 0.08 -0.05 0.02 -0.07 0.04 6 1 0.00 0.23 0.00 0.01 0.07 0.04 -0.01 -0.02 -0.04 7 1 -0.07 0.19 -0.30 0.06 -0.17 0.39 -0.08 0.15 -0.34 8 1 0.06 0.27 0.02 -0.09 -0.40 -0.06 0.07 0.34 0.06 9 6 0.00 0.01 -0.02 0.02 -0.04 0.03 0.01 -0.06 0.04 10 1 0.08 -0.20 0.31 -0.06 0.13 -0.24 -0.08 0.15 -0.30 11 1 -0.06 -0.30 -0.02 0.03 0.21 0.04 0.06 0.29 0.05 12 6 0.00 0.09 0.00 -0.02 -0.03 -0.03 -0.03 -0.01 -0.03 13 6 0.00 0.01 0.02 0.01 0.08 0.05 0.02 0.07 0.04 14 1 0.00 -0.23 0.00 -0.01 0.07 -0.04 -0.01 0.02 -0.04 15 1 -0.07 -0.19 -0.30 -0.06 -0.16 -0.39 -0.08 -0.15 -0.35 16 1 0.06 -0.27 0.02 0.08 -0.40 0.06 0.07 -0.35 0.06 31 32 33 A A A Frequencies -- 1569.7226 1640.5442 3141.3482 Red. masses -- 1.8805 3.3749 1.0836 Frc consts -- 2.7300 5.3516 6.2999 IR Inten -- 0.0402 0.0458 35.7429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.05 -0.03 -0.15 -0.05 0.00 -0.01 0.00 2 1 0.03 0.10 0.36 0.04 0.00 0.24 -0.04 0.12 -0.07 3 1 -0.11 0.42 -0.06 -0.05 0.33 -0.09 0.01 0.00 0.03 4 6 0.01 0.14 0.02 0.00 0.25 0.01 -0.02 0.00 -0.06 5 6 -0.02 -0.06 0.01 0.02 -0.12 0.03 0.00 0.01 0.00 6 1 0.01 -0.27 0.02 0.01 -0.34 0.01 0.25 0.00 0.70 7 1 0.04 -0.01 -0.12 -0.01 -0.03 -0.16 -0.04 -0.13 -0.07 8 1 0.06 0.20 0.02 0.03 0.26 0.06 0.01 0.00 0.04 9 6 0.00 -0.12 0.05 -0.03 0.15 -0.05 0.00 0.01 0.00 10 1 -0.03 0.10 -0.36 0.04 0.00 0.24 -0.03 -0.10 -0.05 11 1 0.11 0.42 0.06 -0.05 -0.33 -0.09 0.00 0.00 0.03 12 6 -0.01 0.14 -0.02 0.00 -0.25 0.01 -0.02 0.00 -0.05 13 6 0.02 -0.06 -0.01 0.02 0.12 0.03 0.00 -0.01 0.00 14 1 -0.01 -0.27 -0.02 0.01 0.34 0.01 0.20 0.00 0.57 15 1 -0.04 -0.01 0.12 -0.01 0.03 -0.16 -0.04 0.11 -0.06 16 1 -0.06 0.20 -0.02 0.03 -0.26 0.06 0.01 0.00 0.03 34 35 36 A A A Frequencies -- 3141.6784 3155.9784 3158.2458 Red. masses -- 1.0839 1.0585 1.0566 Frc consts -- 6.3033 6.2115 6.2094 IR Inten -- 0.4066 3.1997 29.3543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 2 1 0.03 -0.09 0.05 -0.05 0.15 -0.08 0.05 -0.15 0.08 3 1 -0.01 0.00 -0.03 0.03 0.01 0.15 -0.03 -0.01 -0.16 4 6 0.02 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 -0.01 0.00 0.00 -0.04 0.02 0.00 0.04 -0.02 6 1 -0.20 0.00 -0.57 0.03 0.00 0.08 -0.03 0.00 -0.07 7 1 0.03 0.10 0.05 0.13 0.40 0.21 -0.13 -0.38 -0.20 8 1 -0.01 0.00 -0.04 -0.08 0.02 -0.47 0.08 -0.02 0.46 9 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 10 1 -0.04 -0.11 -0.06 -0.05 -0.15 -0.08 -0.05 -0.17 -0.09 11 1 0.01 0.00 0.03 0.03 -0.01 0.16 0.04 -0.01 0.18 12 6 -0.02 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 13 6 0.00 -0.01 0.00 0.00 0.04 0.02 0.00 0.04 0.02 14 1 0.25 0.00 0.70 0.03 0.00 0.07 0.03 0.00 0.07 15 1 -0.04 0.13 -0.07 0.12 -0.39 0.21 0.13 -0.39 0.21 16 1 0.01 0.00 0.05 -0.08 -0.02 -0.45 -0.08 -0.02 -0.46 37 38 39 A A A Frequencies -- 3163.6736 3166.0834 3234.2675 Red. masses -- 1.0618 1.0606 1.1168 Frc consts -- 6.2617 6.2639 6.8832 IR Inten -- 9.4740 5.0149 6.0562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.01 0.01 2 1 0.12 -0.37 0.20 -0.14 0.43 -0.23 -0.02 0.07 -0.04 3 1 -0.09 -0.02 -0.41 0.10 0.02 0.47 -0.02 0.00 -0.08 4 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 -0.03 -0.06 6 1 0.04 0.00 0.13 -0.05 0.00 -0.14 0.02 0.00 0.05 7 1 0.03 0.11 0.06 -0.05 -0.14 -0.07 0.14 0.43 0.21 8 1 -0.02 0.01 -0.14 0.03 -0.01 0.18 0.08 -0.03 0.49 9 6 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.01 -0.01 10 1 0.13 0.42 0.23 0.12 0.36 0.19 0.02 0.08 0.04 11 1 -0.10 0.02 -0.48 -0.09 0.02 -0.41 0.02 -0.01 0.09 12 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 13 6 0.00 0.01 0.01 0.00 0.01 0.01 0.02 -0.03 0.06 14 1 0.05 0.00 0.15 0.04 0.00 0.12 -0.02 0.00 -0.05 15 1 0.04 -0.14 0.07 0.04 -0.13 0.07 -0.13 0.41 -0.20 16 1 -0.03 -0.01 -0.18 -0.03 -0.01 -0.16 -0.08 -0.03 -0.48 40 41 42 A A A Frequencies -- 3235.9716 3241.3525 3242.8336 Red. masses -- 1.1153 1.1167 1.1152 Frc consts -- 6.8808 6.9127 6.9098 IR Inten -- 18.7170 3.5811 28.3696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 -0.03 0.05 -0.02 0.04 -0.07 2 1 0.02 -0.05 0.02 -0.10 0.33 -0.17 0.14 -0.47 0.24 3 1 0.01 0.00 0.05 -0.08 -0.03 -0.40 0.11 0.04 0.58 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.02 0.03 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 -0.02 0.00 -0.06 -0.02 0.00 -0.06 0.03 0.00 0.08 7 1 -0.13 -0.41 -0.21 -0.02 -0.06 -0.03 0.02 0.05 0.03 8 1 -0.08 0.03 -0.48 -0.01 0.01 -0.07 0.01 -0.01 0.07 9 6 0.00 0.00 -0.01 -0.02 -0.04 -0.07 -0.02 -0.03 -0.05 10 1 0.02 0.06 0.03 0.14 0.47 0.24 0.10 0.33 0.17 11 1 0.01 0.00 0.06 0.11 -0.04 0.57 0.08 -0.03 0.41 12 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 6 0.02 -0.03 0.06 0.00 0.01 -0.01 0.00 0.00 -0.01 14 1 -0.02 0.00 -0.06 0.03 0.00 0.08 0.02 0.00 0.06 15 1 -0.14 0.42 -0.21 0.02 -0.08 0.04 0.01 -0.03 0.02 16 1 -0.08 -0.03 -0.50 0.02 0.01 0.10 0.01 0.00 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 403.66433 508.52480 797.75341 X 0.99993 0.00021 0.01166 Y -0.00021 1.00000 -0.00001 Z -0.01166 0.00001 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21457 0.17032 0.10857 Rotational constants (GHZ): 4.47090 3.54897 2.26228 1 imaginary frequencies ignored. Zero-point vibrational energy 368824.6 (Joules/Mol) 88.15119 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 254.38 285.21 479.77 510.88 626.77 (Kelvin) 642.06 650.80 1066.42 1070.14 1116.44 1156.27 1253.20 1361.59 1391.43 1397.37 1431.27 1444.79 1464.42 1475.79 1546.07 1547.69 1820.39 1850.18 1859.95 1880.28 2081.08 2107.60 2227.90 2229.54 2258.48 2360.37 4519.69 4520.17 4540.74 4544.01 4551.82 4555.28 4653.38 4655.84 4663.58 4665.71 Zero-point correction= 0.140478 (Hartree/Particle) Thermal correction to Energy= 0.146828 Thermal correction to Enthalpy= 0.147772 Thermal correction to Gibbs Free Energy= 0.111106 Sum of electronic and zero-point Energies= -234.413025 Sum of electronic and thermal Energies= -234.406675 Sum of electronic and thermal Enthalpies= -234.405731 Sum of electronic and thermal Free Energies= -234.442397 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.136 24.698 77.171 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.596 Vibrational 90.358 18.736 11.445 Vibration 1 0.628 1.871 2.362 Vibration 2 0.637 1.842 2.149 Vibration 3 0.715 1.609 1.243 Vibration 4 0.731 1.565 1.144 Vibration 5 0.796 1.393 0.840 Vibration 6 0.806 1.369 0.807 Vibration 7 0.811 1.356 0.789 Q Log10(Q) Ln(Q) Total Bot 0.785398D-51 -51.104910 -117.673404 Total V=0 0.323805D+14 13.510284 31.108579 Vib (Bot) 0.185501D-63 -63.731654 -146.747557 Vib (Bot) 1 0.113728D+01 0.055867 0.128638 Vib (Bot) 2 0.100657D+01 0.002844 0.006548 Vib (Bot) 3 0.559142D+00 -0.252478 -0.581352 Vib (Bot) 4 0.517877D+00 -0.285774 -0.658018 Vib (Bot) 5 0.398210D+00 -0.399888 -0.920776 Vib (Bot) 6 0.385446D+00 -0.414036 -0.953353 Vib (Bot) 7 0.378407D+00 -0.422041 -0.971786 Vib (V=0) 0.764786D+01 0.883540 2.034426 Vib (V=0) 1 0.174234D+01 0.241132 0.555227 Vib (V=0) 2 0.162391D+01 0.210563 0.484839 Vib (V=0) 3 0.125009D+01 0.096942 0.223218 Vib (V=0) 4 0.121986D+01 0.086309 0.198735 Vib (V=0) 5 0.113920D+01 0.056598 0.130323 Vib (V=0) 6 0.113132D+01 0.053587 0.123388 Vib (V=0) 7 0.112705D+01 0.051943 0.119604 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144859D+06 5.160947 11.883520 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001174831 -0.002758431 0.000003177 2 1 0.000018473 0.000003393 0.000004343 3 1 0.000038650 0.000042014 -0.000006280 4 6 -0.000060825 -0.000004870 -0.000023135 5 6 0.004238706 -0.009844461 -0.000268739 6 1 0.000031082 0.000010114 -0.000006589 7 1 -0.000001518 0.000009211 0.000000017 8 1 -0.000008041 0.000025688 -0.000026903 9 6 -0.001215592 0.002671803 0.000060079 10 1 -0.000014654 0.000030727 -0.000000072 11 1 -0.000011267 0.000026989 0.000002923 12 6 0.000041990 -0.000043810 0.000030234 13 6 -0.004172246 0.009876272 0.000220613 14 1 -0.000022000 -0.000009228 -0.000008710 15 1 -0.000005432 -0.000005191 0.000013024 16 1 -0.000032157 -0.000030220 0.000006016 ------------------------------------------------------------------- Cartesian Forces: Max 0.009876272 RMS 0.002271097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010099890 RMS 0.001455101 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00804 0.01057 0.01915 0.01954 0.02005 Eigenvalues --- 0.02181 0.02742 0.03313 0.03519 0.04070 Eigenvalues --- 0.04988 0.06614 0.07155 0.09932 0.10840 Eigenvalues --- 0.11363 0.11482 0.11829 0.12127 0.12394 Eigenvalues --- 0.12707 0.13850 0.14347 0.19186 0.19739 Eigenvalues --- 0.28593 0.33747 0.34641 0.35161 0.35231 Eigenvalues --- 0.36060 0.36146 0.36202 0.36278 0.36654 Eigenvalues --- 0.37996 0.38124 0.45807 0.53374 0.54656 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 64.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00099761 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05432 0.00000 0.00000 -0.00002 -0.00002 2.05430 R2 2.05183 -0.00021 0.00000 0.00015 0.00015 2.05199 R3 2.62113 -0.00005 0.00000 0.00008 0.00008 2.62120 R4 4.28323 -0.00357 0.00000 0.00000 0.00000 4.28323 R5 4.82416 -0.00019 0.00000 -0.00062 -0.00062 4.82354 R6 4.82200 0.00056 0.00000 0.00155 0.00155 4.82355 R7 2.64691 0.00029 0.00000 0.00011 0.00011 2.64703 R8 2.06130 -0.00003 0.00000 -0.00008 -0.00008 2.06123 R9 5.45815 0.00051 0.00000 -0.00248 -0.00249 5.45567 R10 2.05486 0.00000 0.00000 0.00003 0.00003 2.05488 R11 2.05329 -0.00005 0.00000 0.00002 0.00002 2.05331 R12 4.15740 -0.01010 0.00000 0.00000 0.00000 4.15740 R13 4.78479 -0.00068 0.00000 0.00005 0.00005 4.78484 R14 5.46587 -0.00057 0.00000 0.00317 0.00317 5.46904 R15 4.78379 0.00039 0.00000 0.00103 0.00103 4.78482 R16 2.05432 0.00000 0.00000 -0.00002 -0.00002 2.05430 R17 2.05202 -0.00003 0.00000 -0.00003 -0.00003 2.05199 R18 2.62123 -0.00025 0.00000 -0.00003 -0.00003 2.62120 R19 2.64688 0.00017 0.00000 0.00015 0.00015 2.64703 R20 2.06128 -0.00002 0.00000 -0.00006 -0.00006 2.06123 R21 2.05492 -0.00001 0.00000 -0.00003 -0.00003 2.05488 R22 2.05320 0.00038 0.00000 0.00011 0.00011 2.05331 A1 2.00609 -0.00002 0.00000 0.00000 0.00000 2.00609 A2 2.10073 0.00001 0.00000 0.00022 0.00022 2.10095 A3 2.09414 0.00017 0.00000 -0.00022 -0.00022 2.09392 A4 2.13635 0.00033 0.00000 0.00003 0.00003 2.13637 A5 2.05613 -0.00019 0.00000 0.00001 0.00001 2.05614 A6 2.05259 -0.00010 0.00000 -0.00012 -0.00012 2.05247 A7 2.08999 -0.00017 0.00000 -0.00028 -0.00028 2.08971 A8 2.08038 0.00029 0.00000 0.00020 0.00020 2.08058 A9 1.99731 -0.00018 0.00000 -0.00023 -0.00023 1.99708 A10 2.00598 0.00014 0.00000 0.00011 0.00011 2.00609 A11 2.10082 0.00014 0.00000 0.00012 0.00012 2.10095 A12 2.09375 -0.00018 0.00000 0.00018 0.00018 2.09393 A13 2.13644 -0.00032 0.00000 -0.00007 -0.00007 2.13637 A14 2.05612 0.00009 0.00000 0.00003 0.00003 2.05614 A15 2.05253 0.00019 0.00000 -0.00006 -0.00006 2.05247 A16 2.08980 0.00002 0.00000 -0.00009 -0.00009 2.08971 A17 2.08075 -0.00031 0.00000 -0.00018 -0.00018 2.08056 A18 1.99711 0.00003 0.00000 -0.00002 -0.00002 1.99709 D1 -3.10383 -0.00005 0.00000 -0.00013 -0.00013 -3.10396 D2 -0.26262 0.00006 0.00000 -0.00044 -0.00044 -0.26306 D3 0.48361 -0.00048 0.00000 -0.00013 -0.00013 0.48348 D4 -2.95837 -0.00036 0.00000 -0.00044 -0.00044 -2.95881 D5 -3.13987 0.00002 0.00000 -0.00018 -0.00018 -3.14005 D6 -0.52353 -0.00013 0.00000 -0.00089 -0.00089 -0.52442 D7 0.30153 -0.00008 0.00000 0.00011 0.00011 0.30164 D8 2.91787 -0.00024 0.00000 -0.00060 -0.00060 2.91727 D9 -3.10458 0.00008 0.00000 0.00064 0.00064 -3.10394 D10 -0.26330 -0.00006 0.00000 0.00026 0.00026 -0.26304 D11 0.48392 -0.00021 0.00000 -0.00045 -0.00045 0.48346 D12 -2.95798 -0.00035 0.00000 -0.00084 -0.00084 -2.95882 D13 -3.13965 -0.00007 0.00000 -0.00038 -0.00038 -3.14003 D14 -0.52343 -0.00061 0.00000 -0.00099 -0.00099 -0.52442 D15 0.30167 0.00009 0.00000 -0.00001 -0.00001 0.30166 D16 2.91789 -0.00045 0.00000 -0.00062 -0.00062 2.91727 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 24 18:07:56 2012.