Entering Link 1 = C:\G03W\l1.exe PID= 4080. 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 28-Nov-2015 ****************************************** %chk=\\vmware-host\Shared Folders\Year 3\Labs\Computational\Computational Lab\Op timising Chair and Boat TS\chair_ts_guess_modredundant_HF321G.chk Default route: MaxDisk=2000MB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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 -0.27754 1.4548 0. H -1.28423 1.83478 0. C 0.27754 1.08649 1.20855 H -0.19132 1.37786 2.12973 H 1.32874 0.88345 1.27488 C 0.27754 1.08649 -1.20855 H -0.19132 1.37786 -2.12973 H 1.32874 0.88345 -1.27488 C 0.27754 -1.4548 0. H 1.28423 -1.83478 0. C -0.27754 -1.08649 -1.20855 H 0.19132 -1.37786 -2.12973 H -1.32874 -0.88345 -1.27488 C -0.27754 -1.08649 1.20855 H 0.19132 -1.37786 2.12973 H -1.32874 -0.88345 1.27488 The following ModRedundant input section has been read: B 3 14 2.2000 F B 6 11 2.2000 F Iteration 1 RMS(Cart)= 0.00461822 RMS(Int)= 0.01180304 Iteration 2 RMS(Cart)= 0.00003342 RMS(Int)= 0.01180298 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.01180298 Iteration 1 RMS(Cart)= 0.00324564 RMS(Int)= 0.00830122 Iteration 2 RMS(Cart)= 0.00228099 RMS(Int)= 0.00912154 Iteration 3 RMS(Cart)= 0.00160142 RMS(Int)= 0.01051192 Iteration 4 RMS(Cart)= 0.00112352 RMS(Int)= 0.01175576 Iteration 5 RMS(Cart)= 0.00078785 RMS(Int)= 0.01272162 Iteration 6 RMS(Cart)= 0.00055227 RMS(Int)= 0.01343471 Iteration 7 RMS(Cart)= 0.00038704 RMS(Int)= 0.01394942 Iteration 8 RMS(Cart)= 0.00027120 RMS(Int)= 0.01431661 Iteration 9 RMS(Cart)= 0.00019001 RMS(Int)= 0.01457685 Iteration 10 RMS(Cart)= 0.00013311 RMS(Int)= 0.01476054 Iteration 11 RMS(Cart)= 0.00009325 RMS(Int)= 0.01488987 Iteration 12 RMS(Cart)= 0.00006532 RMS(Int)= 0.01498078 Iteration 13 RMS(Cart)= 0.00004575 RMS(Int)= 0.01504460 Iteration 14 RMS(Cart)= 0.00003205 RMS(Int)= 0.01508938 Iteration 15 RMS(Cart)= 0.00002245 RMS(Int)= 0.01512078 Iteration 16 RMS(Cart)= 0.00001572 RMS(Int)= 0.01514280 Iteration 17 RMS(Cart)= 0.00001101 RMS(Int)= 0.01515822 Iteration 18 RMS(Cart)= 0.00000771 RMS(Int)= 0.01516903 Iteration 19 RMS(Cart)= 0.00000540 RMS(Int)= 0.01517660 Iteration 20 RMS(Cart)= 0.00000378 RMS(Int)= 0.01518191 Iteration 21 RMS(Cart)= 0.00000265 RMS(Int)= 0.01518563 Iteration 22 RMS(Cart)= 0.00000186 RMS(Int)= 0.01518823 Iteration 23 RMS(Cart)= 0.00000130 RMS(Int)= 0.01519005 Iteration 24 RMS(Cart)= 0.00000091 RMS(Int)= 0.01519133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.395 estimate D2E/DX2 ! ! R3 R(1,6) 1.395 estimate D2E/DX2 ! ! R4 R(1,11) 2.793 estimate D2E/DX2 ! ! R5 R(1,13) 2.859 estimate D2E/DX2 ! ! R6 R(1,14) 2.793 estimate D2E/DX2 ! ! R7 R(1,16) 2.859 estimate D2E/DX2 ! ! R8 R(3,4) 1.082 estimate D2E/DX2 ! ! R9 R(3,5) 1.0818 estimate D2E/DX2 ! ! R10 R(3,9) 2.793 estimate D2E/DX2 ! ! R11 R(3,14) 2.2 Frozen ! ! R12 R(3,15) 2.6176 estimate D2E/DX2 ! ! R13 R(3,16) 2.526 estimate D2E/DX2 ! ! R14 R(4,14) 2.6176 estimate D2E/DX2 ! ! R15 R(5,9) 2.859 estimate D2E/DX2 ! ! R16 R(5,14) 2.526 estimate D2E/DX2 ! ! R17 R(6,7) 1.082 estimate D2E/DX2 ! ! R18 R(6,8) 1.0818 estimate D2E/DX2 ! ! R19 R(6,9) 2.793 estimate D2E/DX2 ! ! R20 R(6,11) 2.2 Frozen ! ! R21 R(6,12) 2.6176 estimate D2E/DX2 ! ! R22 R(6,13) 2.526 estimate D2E/DX2 ! ! R23 R(7,11) 2.6176 estimate D2E/DX2 ! ! R24 R(8,9) 2.859 estimate D2E/DX2 ! ! R25 R(8,11) 2.526 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.395 estimate D2E/DX2 ! ! R28 R(9,14) 1.395 estimate D2E/DX2 ! ! R29 R(11,12) 1.082 estimate D2E/DX2 ! ! R30 R(11,13) 1.0818 estimate D2E/DX2 ! ! R31 R(14,15) 1.082 estimate D2E/DX2 ! ! R32 R(14,16) 1.0818 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0449 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0449 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.1895 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.4697 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.4384 estimate D2E/DX2 ! ! A6 A(4,3,5) 115.2565 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.4697 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.4384 estimate D2E/DX2 ! ! A9 A(7,6,8) 115.2565 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.0449 estimate D2E/DX2 ! ! A11 A(10,9,14) 118.0449 estimate D2E/DX2 ! ! A12 A(11,9,14) 122.1895 estimate D2E/DX2 ! ! A13 A(9,11,12) 119.4697 estimate D2E/DX2 ! ! A14 A(9,11,13) 119.4384 estimate D2E/DX2 ! ! A15 A(12,11,13) 115.2565 estimate D2E/DX2 ! ! A16 A(9,14,15) 119.4697 estimate D2E/DX2 ! ! A17 A(9,14,16) 119.4384 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.2565 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -15.057 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -166.8979 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.8101 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 28.349 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 15.057 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 166.8979 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 179.8101 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -28.349 estimate D2E/DX2 ! ! D9 D(10,9,11,12) 15.057 estimate D2E/DX2 ! ! D10 D(10,9,11,13) 166.8979 estimate D2E/DX2 ! ! D11 D(14,9,11,12) 179.8101 estimate D2E/DX2 ! ! D12 D(14,9,11,13) -28.349 estimate D2E/DX2 ! ! D13 D(10,9,14,15) -15.057 estimate D2E/DX2 ! ! D14 D(10,9,14,16) -166.8979 estimate D2E/DX2 ! ! D15 D(11,9,14,15) -179.8101 estimate D2E/DX2 ! ! D16 D(11,9,14,16) 28.349 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282616 1.446462 0.000000 2 1 0 -1.287238 1.831882 0.000000 3 6 0 0.273689 1.065411 1.221219 4 1 0 -0.196166 1.383461 2.142570 5 1 0 1.337343 0.879078 1.285898 6 6 0 0.273689 1.065411 -1.221219 7 1 0 -0.196166 1.383461 -2.142570 8 1 0 1.337343 0.879078 -1.285898 9 6 0 0.282616 -1.446462 0.000000 10 1 0 1.287238 -1.831882 0.000000 11 6 0 -0.273689 -1.065411 -1.221219 12 1 0 0.196166 -1.383461 -2.142570 13 1 0 -1.337343 -0.879078 -1.285898 14 6 0 -0.273689 -1.065411 1.221219 15 1 0 0.196166 -1.383461 2.142570 16 1 0 -1.337343 -0.879078 1.285898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076018 0.000000 3 C 1.395009 2.124935 0.000000 4 H 2.145239 2.445839 1.082038 0.000000 5 H 2.144698 3.074053 1.081788 1.827550 0.000000 6 C 1.395009 2.124935 2.442438 3.411304 2.729783 7 H 2.145239 2.445839 3.411304 4.285140 3.789518 8 H 2.144698 3.074053 2.729783 3.789518 2.571797 9 C 2.947625 3.634829 2.793020 3.581662 2.859042 10 H 3.634829 4.477846 3.303478 4.138784 3.000891 11 C 2.793020 3.303478 3.287176 4.161498 3.558384 12 H 3.581662 4.138784 4.161498 5.115878 4.263304 13 H 2.859042 3.000891 3.558384 4.263304 4.105995 14 C 2.793020 3.303478 2.200006 2.617609 2.525994 15 H 3.581662 4.138784 2.617609 2.794600 2.674931 16 H 2.859042 3.000891 2.525994 2.674931 3.200790 6 7 8 9 10 6 C 0.000000 7 H 1.082038 0.000000 8 H 1.081788 1.827550 0.000000 9 C 2.793020 3.581662 2.859042 0.000000 10 H 3.303478 4.138784 3.000891 1.076018 0.000000 11 C 2.200006 2.617609 2.525994 1.395009 2.124935 12 H 2.617609 2.794600 2.674931 2.145239 2.445839 13 H 2.525994 2.674931 3.200790 2.144697 3.074053 14 C 3.287176 4.161498 3.558384 1.395009 2.124935 15 H 4.161498 5.115879 4.263304 2.145239 2.445839 16 H 3.558384 4.263304 4.105995 2.144697 3.074053 11 12 13 14 15 11 C 0.000000 12 H 1.082038 0.000000 13 H 1.081788 1.827550 0.000000 14 C 2.442438 3.411304 2.729783 0.000000 15 H 3.411304 4.285140 3.789518 1.082038 0.000000 16 H 2.729783 3.789518 2.571796 1.081788 1.827550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633619 1.330658 0.000000 2 1 0 -1.702544 1.454001 0.000000 3 6 0 0.000000 1.100003 1.221219 4 1 0 -0.534212 1.291148 2.142570 5 1 0 1.076567 1.184174 1.285898 6 6 0 0.000000 1.100003 -1.221219 7 1 0 -0.534212 1.291148 -2.142570 8 1 0 1.076567 1.184174 -1.285898 9 6 0 0.633619 -1.330658 0.000000 10 1 0 1.702544 -1.454001 0.000000 11 6 0 0.000000 -1.100003 -1.221219 12 1 0 0.534212 -1.291148 -2.142570 13 1 0 -1.076567 -1.184174 -1.285898 14 6 0 0.000000 -1.100003 1.221219 15 1 0 0.534212 -1.291148 2.142570 16 1 0 -1.076567 -1.184174 1.285898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4768903 3.6486454 2.3061785 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2582123927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.613947290 A.U. after 10 cycles Convg = 0.6064D-08 -V/T = 2.0032 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AG) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17454 -11.17389 -11.17364 -11.17340 -11.15593 Alpha occ. eigenvalues -- -11.15590 -1.08312 -1.03318 -0.93657 -0.87625 Alpha occ. eigenvalues -- -0.75583 -0.74502 -0.64883 -0.63246 -0.59941 Alpha occ. eigenvalues -- -0.57369 -0.52791 -0.50962 -0.50355 -0.49446 Alpha occ. eigenvalues -- -0.47713 -0.30263 -0.29817 Alpha virt. eigenvalues -- 0.15844 0.16317 0.28107 0.28738 0.31088 Alpha virt. eigenvalues -- 0.31799 0.32380 0.32800 0.37283 0.37998 Alpha virt. eigenvalues -- 0.38369 0.38468 0.41336 0.53400 0.53597 Alpha virt. eigenvalues -- 0.57474 0.57999 0.87438 0.87884 0.89201 Alpha virt. eigenvalues -- 0.94143 0.98221 0.99539 1.05952 1.06300 Alpha virt. eigenvalues -- 1.06903 1.07897 1.11428 1.13513 1.18175 Alpha virt. eigenvalues -- 1.24117 1.28592 1.29826 1.30800 1.33391 Alpha virt. eigenvalues -- 1.34051 1.38094 1.39732 1.40099 1.42320 Alpha virt. eigenvalues -- 1.44926 1.50570 1.60480 1.64341 1.64466 Alpha virt. eigenvalues -- 1.75562 1.85915 1.97030 2.22615 2.25623 Alpha virt. eigenvalues -- 2.64070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270900 0.404757 0.440111 -0.045612 -0.050340 0.440111 2 H 0.404757 0.464761 -0.040649 -0.001992 0.002107 -0.040649 3 C 0.440111 -0.040649 5.298914 0.387834 0.395130 -0.099902 4 H -0.045612 -0.001992 0.387834 0.472948 -0.023345 0.002854 5 H -0.050340 0.002107 0.395130 -0.023345 0.471774 0.000546 6 C 0.440111 -0.040649 -0.099902 0.002854 0.000546 5.298914 7 H -0.045612 -0.001992 0.002854 -0.000054 -0.000019 0.387834 8 H -0.050340 0.002107 0.000546 -0.000019 0.001717 0.395130 9 C -0.039516 0.000033 -0.036144 0.000507 -0.003684 -0.036144 10 H 0.000033 0.000003 0.000150 -0.000007 0.000247 0.000150 11 C -0.036144 0.000150 -0.015315 0.000109 0.000309 0.096910 12 H 0.000507 -0.000007 0.000109 0.000000 -0.000005 -0.006135 13 H -0.003684 0.000247 0.000309 -0.000005 0.000001 -0.011918 14 C -0.036144 0.000150 0.096910 -0.006135 -0.011918 -0.015315 15 H 0.000507 -0.000007 -0.006135 -0.000055 -0.000201 0.000109 16 H -0.003684 0.000247 -0.011918 -0.000201 0.000487 0.000309 7 8 9 10 11 12 1 C -0.045612 -0.050340 -0.039516 0.000033 -0.036144 0.000507 2 H -0.001992 0.002107 0.000033 0.000003 0.000150 -0.000007 3 C 0.002854 0.000546 -0.036144 0.000150 -0.015315 0.000109 4 H -0.000054 -0.000019 0.000507 -0.000007 0.000109 0.000000 5 H -0.000019 0.001717 -0.003684 0.000247 0.000309 -0.000005 6 C 0.387834 0.395130 -0.036144 0.000150 0.096910 -0.006135 7 H 0.472948 -0.023345 0.000507 -0.000007 -0.006135 -0.000055 8 H -0.023345 0.471774 -0.003684 0.000247 -0.011918 -0.000201 9 C 0.000507 -0.003684 5.270900 0.404757 0.440111 -0.045612 10 H -0.000007 0.000247 0.404757 0.464761 -0.040649 -0.001992 11 C -0.006135 -0.011918 0.440111 -0.040649 5.298914 0.387834 12 H -0.000055 -0.000201 -0.045612 -0.001992 0.387834 0.472948 13 H -0.000201 0.000487 -0.050340 0.002107 0.395130 -0.023345 14 C 0.000109 0.000309 0.440111 -0.040649 -0.099902 0.002854 15 H 0.000000 -0.000005 -0.045612 -0.001992 0.002854 -0.000054 16 H -0.000005 0.000001 -0.050340 0.002107 0.000546 -0.000019 13 14 15 16 1 C -0.003684 -0.036144 0.000507 -0.003684 2 H 0.000247 0.000150 -0.000007 0.000247 3 C 0.000309 0.096910 -0.006135 -0.011918 4 H -0.000005 -0.006135 -0.000055 -0.000201 5 H 0.000001 -0.011918 -0.000201 0.000487 6 C -0.011918 -0.015315 0.000109 0.000309 7 H -0.000201 0.000109 0.000000 -0.000005 8 H 0.000487 0.000309 -0.000005 0.000001 9 C -0.050340 0.440111 -0.045612 -0.050340 10 H 0.002107 -0.040649 -0.001992 0.002107 11 C 0.395130 -0.099902 0.002854 0.000546 12 H -0.023345 0.002854 -0.000054 -0.000019 13 H 0.471774 0.000546 -0.000019 0.001717 14 C 0.000546 5.298914 0.387834 0.395130 15 H -0.000019 0.387834 0.472948 -0.023345 16 H 0.001717 0.395130 -0.023345 0.471774 Mulliken atomic charges: 1 1 C -0.245851 2 H 0.210733 3 C -0.412805 4 H 0.213171 5 H 0.217193 6 C -0.412805 7 H 0.213171 8 H 0.217193 9 C -0.245851 10 H 0.210733 11 C -0.412805 12 H 0.213171 13 H 0.217193 14 C -0.412805 15 H 0.213171 16 H 0.217193 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035118 2 H 0.000000 3 C 0.017559 4 H 0.000000 5 H 0.000000 6 C 0.017559 7 H 0.000000 8 H 0.000000 9 C -0.035118 10 H 0.000000 11 C 0.017559 12 H 0.000000 13 H 0.000000 14 C 0.017559 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 600.5262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1863 YY= -44.4063 ZZ= -35.6875 XY= -0.0681 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5737 YY= -5.6463 ZZ= 3.0725 XY= -0.0681 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.2723 YYYY= -434.3150 ZZZZ= -314.3485 XXXY= 30.5036 XXXZ= 0.0000 YYYX= 35.2005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.4593 XXZZ= -70.5919 YYZZ= -116.2745 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.7753 N-N= 2.262582123927D+02 E-N=-9.906028701800D+02 KE= 2.308687882182D+02 Symmetry AG KE= 7.464491807791D+01 Symmetry BG KE= 3.944209537941D+01 Symmetry AU KE= 4.119303812194D+01 Symmetry BU KE= 7.558873663890D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009605999 -0.004644570 0.000000000 2 1 0.000184290 -0.000402148 0.000000000 3 6 -0.004090590 -0.007282359 -0.007943488 4 1 0.002569865 -0.002697676 -0.004555056 5 1 -0.006713297 0.000718261 0.000012936 6 6 -0.004090590 -0.007282358 0.007943488 7 1 0.002569865 -0.002697676 0.004555056 8 1 -0.006713297 0.000718261 -0.000012936 9 6 -0.009605999 0.004644570 0.000000000 10 1 -0.000184290 0.000402148 0.000000000 11 6 0.004090590 0.007282359 0.007943488 12 1 -0.002569865 0.002697676 0.004555056 13 1 0.006713297 -0.000718261 -0.000012936 14 6 0.004090590 0.007282358 -0.007943488 15 1 -0.002569865 0.002697676 -0.004555056 16 1 0.006713297 -0.000718261 0.000012936 ------------------------------------------------------------------- Cartesian Forces: Max 0.009605999 RMS 0.004744302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011037377 RMS 0.003604486 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01594 0.01654 0.01698 0.01789 0.01983 Eigenvalues --- 0.01988 0.02062 0.02143 0.02226 0.02229 Eigenvalues --- 0.02251 0.02298 0.02475 0.02548 0.10460 Eigenvalues --- 0.12433 0.13714 0.14387 0.15020 0.15049 Eigenvalues --- 0.15236 0.15247 0.15666 0.15679 0.15979 Eigenvalues --- 0.18689 0.31759 0.31893 0.31993 0.32150 Eigenvalues --- 0.32392 0.32682 0.33358 0.34790 0.36480 Eigenvalues --- 0.36480 0.38786 0.41319 0.43297 0.44036 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.74894592D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01866196 RMS(Int)= 0.00013195 Iteration 2 RMS(Cart)= 0.00015498 RMS(Int)= 0.00004721 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004721 Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00032 0.00000 -0.00086 -0.00086 2.03252 R2 2.63619 -0.01104 0.00000 -0.02920 -0.02920 2.60698 R3 2.63619 -0.01104 0.00000 -0.02920 -0.02920 2.60698 R4 5.27804 -0.00249 0.00000 0.00757 0.00756 5.28561 R5 5.40281 -0.00206 0.00000 -0.00650 -0.00649 5.39632 R6 5.27804 -0.00249 0.00000 0.00757 0.00756 5.28561 R7 5.40281 -0.00206 0.00000 -0.00650 -0.00649 5.39632 R8 2.04476 -0.00501 0.00000 -0.01500 -0.01499 2.02977 R9 2.04428 -0.00542 0.00000 -0.01784 -0.01783 2.02645 R10 5.27804 -0.00249 0.00000 0.00757 0.00756 5.28561 R11 4.15741 0.00114 0.00000 0.00000 0.00001 4.15742 R12 4.94656 -0.00139 0.00000 -0.03305 -0.03307 4.91349 R13 4.77344 -0.00159 0.00000 -0.02350 -0.02353 4.74991 R14 4.94656 -0.00139 0.00000 -0.03305 -0.03307 4.91349 R15 5.40281 -0.00206 0.00000 -0.00650 -0.00649 5.39632 R16 4.77344 -0.00159 0.00000 -0.02350 -0.02353 4.74991 R17 2.04476 -0.00501 0.00000 -0.01500 -0.01499 2.02977 R18 2.04428 -0.00542 0.00000 -0.01784 -0.01783 2.02645 R19 5.27804 -0.00249 0.00000 0.00757 0.00756 5.28561 R20 4.15741 0.00114 0.00000 0.00000 0.00001 4.15742 R21 4.94656 -0.00139 0.00000 -0.03305 -0.03307 4.91349 R22 4.77344 -0.00159 0.00000 -0.02350 -0.02353 4.74991 R23 4.94656 -0.00139 0.00000 -0.03305 -0.03307 4.91349 R24 5.40281 -0.00206 0.00000 -0.00650 -0.00649 5.39632 R25 4.77344 -0.00159 0.00000 -0.02350 -0.02353 4.74991 R26 2.03338 -0.00032 0.00000 -0.00086 -0.00086 2.03252 R27 2.63619 -0.01104 0.00000 -0.02920 -0.02920 2.60698 R28 2.63619 -0.01104 0.00000 -0.02920 -0.02920 2.60698 R29 2.04476 -0.00501 0.00000 -0.01500 -0.01499 2.02977 R30 2.04428 -0.00542 0.00000 -0.01784 -0.01783 2.02645 R31 2.04476 -0.00501 0.00000 -0.01500 -0.01499 2.02977 R32 2.04428 -0.00542 0.00000 -0.01784 -0.01783 2.02645 A1 2.06027 0.00064 0.00000 0.00239 0.00224 2.06251 A2 2.06027 0.00064 0.00000 0.00239 0.00224 2.06251 A3 2.13261 -0.00193 0.00000 -0.01184 -0.01199 2.12062 A4 2.08514 -0.00021 0.00000 0.00438 0.00435 2.08949 A5 2.08459 0.00035 0.00000 0.00281 0.00278 2.08737 A6 2.01161 -0.00110 0.00000 -0.00281 -0.00283 2.00878 A7 2.08514 -0.00021 0.00000 0.00438 0.00435 2.08949 A8 2.08459 0.00035 0.00000 0.00281 0.00278 2.08737 A9 2.01161 -0.00110 0.00000 -0.00281 -0.00283 2.00878 A10 2.06027 0.00064 0.00000 0.00239 0.00224 2.06251 A11 2.06027 0.00064 0.00000 0.00239 0.00224 2.06251 A12 2.13261 -0.00193 0.00000 -0.01184 -0.01199 2.12062 A13 2.08514 -0.00021 0.00000 0.00438 0.00435 2.08949 A14 2.08459 0.00035 0.00000 0.00281 0.00278 2.08737 A15 2.01161 -0.00110 0.00000 -0.00281 -0.00283 2.00878 A16 2.08514 -0.00021 0.00000 0.00438 0.00435 2.08949 A17 2.08459 0.00035 0.00000 0.00281 0.00278 2.08737 A18 2.01161 -0.00110 0.00000 -0.00281 -0.00283 2.00878 D1 -0.26279 -0.00141 0.00000 -0.00214 -0.00214 -0.26493 D2 -2.91292 0.00105 0.00000 -0.01119 -0.01118 -2.92409 D3 -3.13828 0.00129 0.00000 0.02808 0.02805 -3.11023 D4 0.49478 0.00376 0.00000 0.01902 0.01901 0.51379 D5 0.26279 0.00141 0.00000 0.00214 0.00214 0.26493 D6 2.91292 -0.00105 0.00000 0.01119 0.01118 2.92409 D7 3.13828 -0.00129 0.00000 -0.02808 -0.02805 3.11023 D8 -0.49478 -0.00376 0.00000 -0.01902 -0.01901 -0.51379 D9 0.26279 0.00141 0.00000 0.00214 0.00214 0.26493 D10 2.91292 -0.00105 0.00000 0.01119 0.01118 2.92409 D11 3.13828 -0.00129 0.00000 -0.02808 -0.02805 3.11023 D12 -0.49478 -0.00376 0.00000 -0.01902 -0.01901 -0.51379 D13 -0.26279 -0.00141 0.00000 -0.00214 -0.00214 -0.26493 D14 -2.91292 0.00105 0.00000 -0.01119 -0.01118 -2.92409 D15 -3.13828 0.00129 0.00000 0.02808 0.02805 -3.11023 D16 0.49478 0.00376 0.00000 0.01902 0.01901 0.51379 Item Value Threshold Converged? Maximum Force 0.010638 0.000450 NO RMS Force 0.003642 0.000300 NO Maximum Displacement 0.035733 0.001800 NO RMS Displacement 0.018722 0.001200 NO Predicted change in Energy=-1.399094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277169 1.458627 0.000000 2 1 0 -1.283325 1.838738 0.000000 3 6 0 0.270831 1.066144 1.203671 4 1 0 -0.196052 1.364552 2.123824 5 1 0 1.324072 0.875485 1.269022 6 6 0 0.270831 1.066144 -1.203672 7 1 0 -0.196052 1.364552 -2.123824 8 1 0 1.324072 0.875485 -1.269022 9 6 0 0.277169 -1.458627 0.000000 10 1 0 1.283325 -1.838738 0.000000 11 6 0 -0.270831 -1.066144 -1.203671 12 1 0 0.196052 -1.364552 -2.123824 13 1 0 -1.324072 -0.875485 -1.269022 14 6 0 -0.270831 -1.066144 1.203672 15 1 0 0.196052 -1.364552 2.123824 16 1 0 -1.324072 -0.875485 1.269022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075563 0.000000 3 C 1.379555 2.112138 0.000000 4 H 2.127453 2.432621 1.074107 0.000000 5 H 2.124722 3.055617 1.072352 1.811256 0.000000 6 C 1.379555 2.112138 2.407343 3.373314 2.694416 7 H 2.127453 2.432621 3.373314 4.247647 3.749848 8 H 2.124722 3.055617 2.694416 3.749848 2.538043 9 C 2.969455 3.647980 2.797022 3.564394 2.855608 10 H 3.647980 4.484588 3.303379 4.118282 2.996511 11 C 2.797022 3.303379 3.261189 4.121420 3.525315 12 H 3.564394 4.118282 4.121420 5.064016 4.219194 13 H 2.855608 2.996511 3.525315 4.219194 4.064508 14 C 2.797022 3.303379 2.200012 2.600107 2.513545 15 H 3.564394 4.118282 2.600107 2.757128 2.649694 16 H 2.855608 2.996511 2.513545 2.649694 3.174674 6 7 8 9 10 6 C 0.000000 7 H 1.074107 0.000000 8 H 1.072352 1.811256 0.000000 9 C 2.797022 3.564394 2.855608 0.000000 10 H 3.303379 4.118282 2.996511 1.075563 0.000000 11 C 2.200012 2.600107 2.513545 1.379555 2.112138 12 H 2.600107 2.757128 2.649694 2.127453 2.432621 13 H 2.513545 2.649694 3.174674 2.124722 3.055617 14 C 3.261189 4.121420 3.525315 1.379555 2.112138 15 H 4.121420 5.064016 4.219194 2.127453 2.432621 16 H 3.525315 4.219194 4.064508 2.124722 3.055617 11 12 13 14 15 11 C 0.000000 12 H 1.074107 0.000000 13 H 1.072352 1.811256 0.000000 14 C 2.407343 3.373314 2.694416 0.000000 15 H 3.373314 4.247647 3.749848 1.074107 0.000000 16 H 2.694416 3.749848 2.538043 1.072352 1.811256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273506 1.459318 0.000000 2 1 0 -1.278705 1.841954 0.000000 3 6 0 0.273506 1.065461 1.203671 4 1 0 -0.192625 1.365040 2.123824 5 1 0 1.326265 0.872158 1.269022 6 6 0 0.273506 1.065461 -1.203671 7 1 0 -0.192625 1.365040 -2.123824 8 1 0 1.326265 0.872158 -1.269022 9 6 0 0.273506 -1.459318 0.000000 10 1 0 1.278705 -1.841954 0.000000 11 6 0 -0.273506 -1.065461 -1.203671 12 1 0 0.192625 -1.365040 -2.123824 13 1 0 -1.326265 -0.872158 -1.269022 14 6 0 -0.273506 -1.065461 1.203671 15 1 0 0.192625 -1.365040 2.123824 16 1 0 -1.326265 -0.872158 1.269022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925884 3.6373986 2.3253338 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7388012715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AG) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.615003855 A.U. after 11 cycles Convg = 0.9743D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001960236 -0.004049542 0.000000000 2 1 -0.000149316 0.000501463 0.000000000 3 6 -0.002141159 -0.009784536 0.002703162 4 1 0.000346443 -0.000400386 0.000624007 5 1 0.000346300 -0.000560198 0.000345378 6 6 -0.002141159 -0.009784536 -0.002703161 7 1 0.000346443 -0.000400386 -0.000624007 8 1 0.000346300 -0.000560198 -0.000345378 9 6 0.001960236 0.004049542 0.000000000 10 1 0.000149316 -0.000501463 0.000000000 11 6 0.002141159 0.009784536 -0.002703162 12 1 -0.000346443 0.000400386 -0.000624007 13 1 -0.000346300 0.000560198 -0.000345378 14 6 0.002141159 0.009784536 0.002703161 15 1 -0.000346443 0.000400386 0.000624007 16 1 -0.000346300 0.000560198 0.000345378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009784536 RMS 0.003150517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004492377 RMS 0.001677061 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.55D-01 RLast= 1.35D-01 DXMaxT set to 4.04D-01 Eigenvalues --- 0.01593 0.01653 0.01697 0.01800 0.01981 Eigenvalues --- 0.01987 0.02062 0.02074 0.02204 0.02243 Eigenvalues --- 0.02285 0.02469 0.02472 0.02534 0.10375 Eigenvalues --- 0.12774 0.13762 0.14408 0.14860 0.14942 Eigenvalues --- 0.14971 0.15295 0.15595 0.15616 0.15977 Eigenvalues --- 0.18914 0.31834 0.31897 0.32033 0.32116 Eigenvalues --- 0.32545 0.32790 0.34706 0.34820 0.36480 Eigenvalues --- 0.36490 0.41353 0.43294 0.43918 0.45458 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.05330451D-04. Quartic linear search produced a step of -0.19220. Iteration 1 RMS(Cart)= 0.01138776 RMS(Int)= 0.00010360 Iteration 2 RMS(Cart)= 0.00008312 RMS(Int)= 0.00005372 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005372 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00032 0.00017 0.00044 0.00060 2.03312 R2 2.60698 0.00449 0.00561 -0.00234 0.00324 2.61022 R3 2.60698 0.00449 0.00561 -0.00234 0.00324 2.61022 R4 5.28561 -0.00235 -0.00145 -0.02673 -0.02820 5.25740 R5 5.39632 0.00024 0.00125 -0.01960 -0.01825 5.37807 R6 5.28561 -0.00235 -0.00145 -0.02673 -0.02820 5.25740 R7 5.39632 0.00024 0.00125 -0.01960 -0.01825 5.37807 R8 2.02977 0.00112 0.00288 -0.00376 -0.00088 2.02889 R9 2.02645 0.00103 0.00343 -0.00463 -0.00120 2.02525 R10 5.28561 -0.00235 -0.00145 -0.02673 -0.02820 5.25740 R11 4.15742 -0.00394 0.00000 0.00000 -0.00002 4.15740 R12 4.91349 -0.00153 0.00636 -0.02094 -0.01459 4.89890 R13 4.74991 -0.00129 0.00452 0.00410 0.00858 4.75849 R14 4.91349 -0.00153 0.00636 -0.02094 -0.01459 4.89890 R15 5.39632 0.00024 0.00125 -0.01960 -0.01825 5.37807 R16 4.74991 -0.00129 0.00452 0.00410 0.00858 4.75849 R17 2.02977 0.00112 0.00288 -0.00376 -0.00088 2.02889 R18 2.02645 0.00103 0.00343 -0.00463 -0.00120 2.02525 R19 5.28561 -0.00235 -0.00145 -0.02673 -0.02820 5.25740 R20 4.15742 -0.00394 0.00000 0.00000 -0.00002 4.15740 R21 4.91349 -0.00153 0.00636 -0.02094 -0.01459 4.89890 R22 4.74991 -0.00129 0.00452 0.00410 0.00858 4.75849 R23 4.91349 -0.00153 0.00636 -0.02094 -0.01459 4.89890 R24 5.39632 0.00024 0.00125 -0.01960 -0.01825 5.37807 R25 4.74991 -0.00129 0.00452 0.00410 0.00858 4.75849 R26 2.03252 0.00032 0.00017 0.00044 0.00060 2.03312 R27 2.60698 0.00449 0.00561 -0.00234 0.00324 2.61022 R28 2.60698 0.00449 0.00561 -0.00234 0.00324 2.61022 R29 2.02977 0.00112 0.00288 -0.00376 -0.00088 2.02889 R30 2.02645 0.00103 0.00343 -0.00463 -0.00120 2.02525 R31 2.02977 0.00112 0.00288 -0.00376 -0.00088 2.02889 R32 2.02645 0.00103 0.00343 -0.00463 -0.00120 2.02525 A1 2.06251 -0.00094 -0.00043 -0.00136 -0.00181 2.06070 A2 2.06251 -0.00094 -0.00043 -0.00136 -0.00181 2.06070 A3 2.12062 0.00221 0.00230 0.00754 0.00971 2.13033 A4 2.08949 0.00031 -0.00084 0.00705 0.00617 2.09566 A5 2.08737 -0.00025 -0.00053 0.00503 0.00439 2.09176 A6 2.00878 -0.00051 0.00054 -0.00271 -0.00221 2.00657 A7 2.08949 0.00031 -0.00084 0.00705 0.00617 2.09566 A8 2.08737 -0.00025 -0.00053 0.00503 0.00439 2.09176 A9 2.00878 -0.00051 0.00054 -0.00271 -0.00221 2.00657 A10 2.06251 -0.00094 -0.00043 -0.00136 -0.00181 2.06070 A11 2.06251 -0.00094 -0.00043 -0.00136 -0.00181 2.06070 A12 2.12062 0.00221 0.00230 0.00754 0.00971 2.13033 A13 2.08949 0.00031 -0.00084 0.00705 0.00617 2.09566 A14 2.08737 -0.00025 -0.00053 0.00503 0.00439 2.09176 A15 2.00878 -0.00051 0.00054 -0.00271 -0.00221 2.00657 A16 2.08949 0.00031 -0.00084 0.00705 0.00617 2.09566 A17 2.08737 -0.00025 -0.00053 0.00503 0.00439 2.09176 A18 2.00878 -0.00051 0.00054 -0.00271 -0.00221 2.00657 D1 -0.26493 -0.00034 0.00041 0.01596 0.01640 -0.24853 D2 -2.92409 0.00083 0.00215 -0.00501 -0.00289 -2.92698 D3 -3.11023 -0.00139 -0.00539 -0.00232 -0.00774 -3.11797 D4 0.51379 -0.00022 -0.00365 -0.02329 -0.02702 0.48677 D5 0.26493 0.00034 -0.00041 -0.01596 -0.01640 0.24853 D6 2.92409 -0.00083 -0.00215 0.00501 0.00289 2.92698 D7 3.11023 0.00139 0.00539 0.00232 0.00774 3.11797 D8 -0.51379 0.00022 0.00365 0.02329 0.02702 -0.48677 D9 0.26493 0.00034 -0.00041 -0.01596 -0.01640 0.24853 D10 2.92409 -0.00083 -0.00215 0.00501 0.00289 2.92698 D11 3.11023 0.00139 0.00539 0.00232 0.00774 3.11797 D12 -0.51379 0.00022 0.00365 0.02329 0.02702 -0.48677 D13 -0.26493 -0.00034 0.00041 0.01596 0.01640 -0.24853 D14 -2.92409 0.00083 0.00215 -0.00501 -0.00289 -2.92698 D15 -3.11023 -0.00139 -0.00539 -0.00232 -0.00774 -3.11797 D16 0.51379 -0.00022 -0.00365 -0.02329 -0.02702 0.48677 Item Value Threshold Converged? Maximum Force 0.003088 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.038231 0.001800 NO RMS Displacement 0.011359 0.001200 NO Predicted change in Energy=-2.212082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276641 1.441235 0.000000 2 1 0 -1.284206 1.818507 0.000000 3 6 0 0.276383 1.064713 1.208427 4 1 0 -0.192294 1.357254 2.129010 5 1 0 1.328790 0.874213 1.277153 6 6 0 0.276383 1.064713 -1.208427 7 1 0 -0.192293 1.357254 -2.129010 8 1 0 1.328790 0.874213 -1.277153 9 6 0 0.276641 -1.441235 0.000000 10 1 0 1.284206 -1.818507 0.000000 11 6 0 -0.276383 -1.064713 -1.208427 12 1 0 0.192293 -1.357254 -2.129010 13 1 0 -1.328790 -0.874213 -1.277153 14 6 0 -0.276383 -1.064713 1.208427 15 1 0 0.192293 -1.357254 2.129010 16 1 0 -1.328790 -0.874213 1.277153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075882 0.000000 3 C 1.381268 2.112804 0.000000 4 H 2.132335 2.436742 1.073644 0.000000 5 H 2.128390 3.057868 1.071715 1.809055 0.000000 6 C 1.381268 2.112804 2.416854 3.382857 2.705912 7 H 2.132335 2.436742 3.382857 4.258020 3.761512 8 H 2.128390 3.057868 2.705912 3.761512 2.554307 9 C 2.935090 3.614161 2.782098 3.547411 2.845951 10 H 3.614161 4.452484 3.284655 4.098559 2.980579 11 C 2.782098 3.284655 3.268209 4.124497 3.537531 12 H 3.547411 4.098559 4.124497 5.064306 4.227649 13 H 2.845951 2.980579 3.537531 4.227649 4.079731 14 C 2.782098 3.284655 2.200001 2.592386 2.518082 15 H 3.547411 4.098559 2.592386 2.741616 2.645133 16 H 2.845951 2.980579 2.518082 2.645133 3.181151 6 7 8 9 10 6 C 0.000000 7 H 1.073644 0.000000 8 H 1.071715 1.809055 0.000000 9 C 2.782098 3.547411 2.845951 0.000000 10 H 3.284655 4.098559 2.980579 1.075882 0.000000 11 C 2.200001 2.592386 2.518082 1.381268 2.112804 12 H 2.592386 2.741616 2.645133 2.132335 2.436742 13 H 2.518082 2.645133 3.181151 2.128390 3.057868 14 C 3.268209 4.124497 3.537531 1.381268 2.112804 15 H 4.124497 5.064306 4.227649 2.132335 2.436742 16 H 3.537531 4.227649 4.079731 2.128390 3.057868 11 12 13 14 15 11 C 0.000000 12 H 1.073644 0.000000 13 H 1.071715 1.809055 0.000000 14 C 2.416854 3.382857 2.705912 0.000000 15 H 3.382857 4.258020 3.761512 1.073644 0.000000 16 H 2.705912 3.761512 2.554307 1.071715 1.809055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276493 1.441263 0.000000 2 1 0 -1.284019 1.818639 0.000000 3 6 0 0.276493 1.064684 1.208427 4 1 0 -0.192154 1.357273 2.129010 5 1 0 1.328879 0.874077 1.277153 6 6 0 0.276493 1.064684 -1.208427 7 1 0 -0.192154 1.357273 -2.129010 8 1 0 1.328879 0.874077 -1.277153 9 6 0 0.276493 -1.441263 0.000000 10 1 0 1.284019 -1.818639 0.000000 11 6 0 -0.276493 -1.064684 -1.208427 12 1 0 0.192154 -1.357273 -2.129010 13 1 0 -1.328879 -0.874077 -1.277153 14 6 0 -0.276493 -1.064684 1.208427 15 1 0 0.192154 -1.357273 2.129010 16 1 0 -1.328879 -0.874077 1.277153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561612 3.6746113 2.3343658 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8216146830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.615154097 A.U. after 9 cycles Convg = 0.7250D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296465 0.001067546 0.000000000 2 1 -0.000081488 0.000015488 0.000000000 3 6 -0.004228864 -0.010991435 -0.000549194 4 1 -0.000206068 0.000404645 0.000302795 5 1 0.000883698 -0.000449172 -0.000090669 6 6 -0.004228864 -0.010991435 0.000549195 7 1 -0.000206068 0.000404645 -0.000302795 8 1 0.000883698 -0.000449172 0.000090669 9 6 -0.000296465 -0.001067546 0.000000000 10 1 0.000081488 -0.000015488 0.000000000 11 6 0.004228864 0.010991435 0.000549194 12 1 0.000206068 -0.000404645 -0.000302795 13 1 -0.000883698 0.000449172 0.000090669 14 6 0.004228864 0.010991435 -0.000549195 15 1 0.000206068 -0.000404645 0.000302795 16 1 -0.000883698 0.000449172 -0.000090669 ------------------------------------------------------------------- Cartesian Forces: Max 0.010991435 RMS 0.003426643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003498494 RMS 0.001177060 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 6.79D-01 RLast= 1.02D-01 DXMaxT set to 4.04D-01 Eigenvalues --- 0.01595 0.01609 0.01653 0.01698 0.01980 Eigenvalues --- 0.01986 0.02056 0.02133 0.02227 0.02260 Eigenvalues --- 0.02263 0.02435 0.02500 0.03370 0.10596 Eigenvalues --- 0.12974 0.13772 0.14440 0.14949 0.15076 Eigenvalues --- 0.15102 0.15256 0.15659 0.15676 0.16005 Eigenvalues --- 0.19063 0.31927 0.32042 0.32097 0.32422 Eigenvalues --- 0.32656 0.32701 0.34811 0.35554 0.36480 Eigenvalues --- 0.36513 0.41324 0.43203 0.43960 0.47133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.82591714D-05. Quartic linear search produced a step of -0.23536. Iteration 1 RMS(Cart)= 0.00578102 RMS(Int)= 0.00002027 Iteration 2 RMS(Cart)= 0.00001266 RMS(Int)= 0.00001475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001475 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00008 -0.00014 0.00037 0.00023 2.03335 R2 2.61022 0.00082 -0.00076 0.00096 0.00021 2.61043 R3 2.61022 0.00082 -0.00076 0.00096 0.00021 2.61043 R4 5.25740 -0.00121 0.00664 0.00333 0.00997 5.26737 R5 5.37807 -0.00054 0.00430 -0.00776 -0.00349 5.37458 R6 5.25740 -0.00121 0.00664 0.00333 0.00997 5.26737 R7 5.37807 -0.00054 0.00430 -0.00776 -0.00349 5.37458 R8 2.02889 0.00089 0.00021 0.00063 0.00083 2.02973 R9 2.02525 0.00189 0.00028 0.00224 0.00253 2.02778 R10 5.25740 -0.00121 0.00664 0.00333 0.00997 5.26737 R11 4.15740 -0.00350 0.00000 0.00000 0.00002 4.15742 R12 4.89890 -0.00080 0.00343 0.00681 0.01024 4.90914 R13 4.75849 -0.00166 -0.00202 -0.01190 -0.01391 4.74458 R14 4.89890 -0.00080 0.00343 0.00681 0.01024 4.90914 R15 5.37807 -0.00054 0.00430 -0.00776 -0.00349 5.37458 R16 4.75849 -0.00166 -0.00202 -0.01190 -0.01391 4.74458 R17 2.02889 0.00089 0.00021 0.00063 0.00083 2.02973 R18 2.02525 0.00189 0.00028 0.00224 0.00253 2.02778 R19 5.25740 -0.00121 0.00664 0.00333 0.00997 5.26737 R20 4.15740 -0.00350 0.00000 0.00000 0.00002 4.15742 R21 4.89890 -0.00080 0.00343 0.00681 0.01024 4.90914 R22 4.75849 -0.00166 -0.00202 -0.01190 -0.01391 4.74458 R23 4.89890 -0.00080 0.00343 0.00681 0.01024 4.90914 R24 5.37807 -0.00054 0.00430 -0.00776 -0.00349 5.37458 R25 4.75849 -0.00166 -0.00202 -0.01190 -0.01391 4.74458 R26 2.03312 0.00008 -0.00014 0.00037 0.00023 2.03335 R27 2.61022 0.00082 -0.00076 0.00096 0.00021 2.61043 R28 2.61022 0.00082 -0.00076 0.00096 0.00021 2.61043 R29 2.02889 0.00089 0.00021 0.00063 0.00083 2.02973 R30 2.02525 0.00189 0.00028 0.00224 0.00253 2.02778 R31 2.02889 0.00089 0.00021 0.00063 0.00083 2.02973 R32 2.02525 0.00189 0.00028 0.00224 0.00253 2.02778 A1 2.06070 0.00013 0.00043 -0.00024 0.00020 2.06090 A2 2.06070 0.00013 0.00043 -0.00024 0.00020 2.06090 A3 2.13033 -0.00042 -0.00228 0.00182 -0.00042 2.12990 A4 2.09566 -0.00062 -0.00145 0.00107 -0.00038 2.09528 A5 2.09176 -0.00046 -0.00103 0.00016 -0.00085 2.09091 A6 2.00657 0.00015 0.00052 -0.00035 0.00018 2.00675 A7 2.09566 -0.00062 -0.00145 0.00107 -0.00038 2.09528 A8 2.09176 -0.00046 -0.00103 0.00016 -0.00085 2.09091 A9 2.00657 0.00015 0.00052 -0.00035 0.00018 2.00675 A10 2.06070 0.00013 0.00043 -0.00024 0.00020 2.06090 A11 2.06070 0.00013 0.00043 -0.00024 0.00020 2.06090 A12 2.13033 -0.00042 -0.00228 0.00182 -0.00042 2.12990 A13 2.09566 -0.00062 -0.00145 0.00107 -0.00038 2.09528 A14 2.09176 -0.00046 -0.00103 0.00016 -0.00085 2.09091 A15 2.00657 0.00015 0.00052 -0.00035 0.00018 2.00675 A16 2.09566 -0.00062 -0.00145 0.00107 -0.00038 2.09528 A17 2.09176 -0.00046 -0.00103 0.00016 -0.00085 2.09091 A18 2.00657 0.00015 0.00052 -0.00035 0.00018 2.00675 D1 -0.24853 -0.00113 -0.00386 0.00311 -0.00076 -0.24929 D2 -2.92698 0.00110 0.00068 0.00106 0.00175 -2.92523 D3 -3.11797 -0.00046 0.00182 -0.00253 -0.00070 -3.11867 D4 0.48677 0.00177 0.00636 -0.00458 0.00181 0.48858 D5 0.24853 0.00113 0.00386 -0.00311 0.00076 0.24929 D6 2.92698 -0.00110 -0.00068 -0.00106 -0.00175 2.92523 D7 3.11797 0.00046 -0.00182 0.00253 0.00070 3.11867 D8 -0.48677 -0.00177 -0.00636 0.00458 -0.00181 -0.48858 D9 0.24853 0.00113 0.00386 -0.00311 0.00076 0.24929 D10 2.92698 -0.00110 -0.00068 -0.00106 -0.00175 2.92523 D11 3.11797 0.00046 -0.00182 0.00253 0.00070 3.11867 D12 -0.48677 -0.00177 -0.00636 0.00458 -0.00181 -0.48858 D13 -0.24853 -0.00113 -0.00386 0.00311 -0.00076 -0.24929 D14 -2.92698 0.00110 0.00068 0.00106 0.00175 -2.92523 D15 -3.11797 -0.00046 0.00182 -0.00253 -0.00070 -3.11867 D16 0.48677 0.00177 0.00636 -0.00458 0.00181 0.48858 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.020706 0.001800 NO RMS Displacement 0.005777 0.001200 NO Predicted change in Energy=-3.495593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278968 1.445960 0.000000 2 1 0 -1.284307 1.829464 0.000000 3 6 0 0.271976 1.065853 1.208383 4 1 0 -0.194846 1.362033 2.129259 5 1 0 1.324881 0.870414 1.276481 6 6 0 0.271976 1.065853 -1.208383 7 1 0 -0.194846 1.362033 -2.129260 8 1 0 1.324881 0.870414 -1.276481 9 6 0 0.278968 -1.445960 0.000000 10 1 0 1.284307 -1.829464 0.000000 11 6 0 -0.271976 -1.065853 -1.208383 12 1 0 0.194846 -1.362033 -2.129259 13 1 0 -1.324881 -0.870414 -1.276481 14 6 0 -0.271976 -1.065853 1.208383 15 1 0 0.194846 -1.362033 2.129260 16 1 0 -1.324881 -0.870414 1.276481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.381380 2.113128 0.000000 4 H 2.132573 2.437040 1.074085 0.000000 5 H 2.129082 3.058928 1.073053 1.810660 0.000000 6 C 1.381380 2.113128 2.416767 3.383121 2.705800 7 H 2.132573 2.437040 3.383121 4.258519 3.761692 8 H 2.129082 3.058928 2.705800 3.761692 2.552962 9 C 2.945249 3.629356 2.787371 3.555709 2.844104 10 H 3.629356 4.470518 3.296644 4.111847 2.986703 11 C 2.787371 3.296644 3.268151 4.128006 3.531803 12 H 3.555709 4.111847 4.128006 5.070244 4.226094 13 H 2.844104 2.986703 3.531803 4.226094 4.070545 14 C 2.787371 3.296644 2.200012 2.597805 2.510721 15 H 3.555709 4.111847 2.597805 2.751798 2.643489 16 H 2.844104 2.986703 2.510721 2.643489 3.170446 6 7 8 9 10 6 C 0.000000 7 H 1.074085 0.000000 8 H 1.073053 1.810660 0.000000 9 C 2.787371 3.555709 2.844104 0.000000 10 H 3.296644 4.111847 2.986703 1.076002 0.000000 11 C 2.200012 2.597805 2.510721 1.381380 2.113128 12 H 2.597805 2.751798 2.643489 2.132573 2.437040 13 H 2.510721 2.643489 3.170446 2.129082 3.058928 14 C 3.268151 4.128006 3.531803 1.381380 2.113128 15 H 4.128006 5.070244 4.226094 2.132573 2.437040 16 H 3.531803 4.226094 4.070545 2.129082 3.058928 11 12 13 14 15 11 C 0.000000 12 H 1.074085 0.000000 13 H 1.073053 1.810660 0.000000 14 C 2.416767 3.383121 2.705800 0.000000 15 H 3.383121 4.258519 3.761692 1.074085 0.000000 16 H 2.705800 3.761692 2.552962 1.073053 1.810660 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274942 1.446731 0.000000 2 1 0 -1.279209 1.833032 0.000000 3 6 0 0.274942 1.065091 1.208383 4 1 0 -0.191054 1.362570 2.129260 5 1 0 1.327299 0.866723 1.276481 6 6 0 0.274942 1.065091 -1.208383 7 1 0 -0.191054 1.362570 -2.129260 8 1 0 1.327299 0.866723 -1.276481 9 6 0 0.274942 -1.446731 0.000000 10 1 0 1.279209 -1.833032 0.000000 11 6 0 -0.274942 -1.065091 -1.208383 12 1 0 0.191054 -1.362570 -2.129260 13 1 0 -1.327299 -0.866723 -1.276481 14 6 0 -0.274942 -1.065091 1.208383 15 1 0 0.191054 -1.362570 2.129260 16 1 0 -1.327299 -0.866723 1.276481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5604525 3.6632139 2.3288058 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6964782993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.615182781 A.U. after 9 cycles Convg = 0.3167D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022807 0.000062876 0.000000000 2 1 -0.000035105 -0.000071650 0.000000000 3 6 -0.002427490 -0.011109254 -0.000208934 4 1 -0.000088978 0.000062294 0.000075735 5 1 -0.000094219 0.000118656 -0.000066180 6 6 -0.002427490 -0.011109254 0.000208935 7 1 -0.000088978 0.000062294 -0.000075735 8 1 -0.000094219 0.000118656 0.000066180 9 6 0.000022807 -0.000062876 0.000000000 10 1 0.000035105 0.000071650 0.000000000 11 6 0.002427490 0.011109254 0.000208934 12 1 0.000088978 -0.000062294 -0.000075735 13 1 0.000094219 -0.000118656 0.000066180 14 6 0.002427490 0.011109254 -0.000208935 15 1 0.000088978 -0.000062294 0.000075735 16 1 0.000094219 -0.000118656 -0.000066180 ------------------------------------------------------------------- Cartesian Forces: Max 0.011109254 RMS 0.003283826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003344840 RMS 0.001071511 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 8.21D-01 RLast= 4.13D-02 DXMaxT set to 4.04D-01 Eigenvalues --- 0.01595 0.01652 0.01697 0.01710 0.01981 Eigenvalues --- 0.01987 0.02057 0.02120 0.02227 0.02265 Eigenvalues --- 0.02321 0.02438 0.02504 0.03961 0.10497 Eigenvalues --- 0.12868 0.13763 0.14423 0.14901 0.15036 Eigenvalues --- 0.15063 0.15254 0.15656 0.15670 0.15991 Eigenvalues --- 0.19100 0.31886 0.31938 0.32020 0.32102 Eigenvalues --- 0.32509 0.32783 0.34822 0.36420 0.36480 Eigenvalues --- 0.37842 0.41285 0.43234 0.43955 0.46807 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.74514007D-06. Quartic linear search produced a step of -0.15038. Iteration 1 RMS(Cart)= 0.00151560 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00001 -0.00003 0.00005 0.00002 2.03337 R2 2.61043 0.00109 -0.00003 -0.00014 -0.00017 2.61026 R3 2.61043 0.00109 -0.00003 -0.00014 -0.00017 2.61026 R4 5.26737 -0.00172 -0.00150 0.00002 -0.00148 5.26589 R5 5.37458 -0.00038 0.00053 0.00067 0.00120 5.37578 R6 5.26737 -0.00172 -0.00150 0.00002 -0.00148 5.26589 R7 5.37458 -0.00038 0.00053 0.00067 0.00120 5.37578 R8 2.02973 0.00077 -0.00013 0.00053 0.00040 2.03013 R9 2.02778 0.00054 -0.00038 0.00021 -0.00017 2.02760 R10 5.26737 -0.00172 -0.00150 0.00002 -0.00148 5.26589 R11 4.15742 -0.00334 0.00000 0.00000 -0.00001 4.15741 R12 4.90914 -0.00117 -0.00154 0.00108 -0.00046 4.90868 R13 4.74458 -0.00116 0.00209 0.00200 0.00409 4.74866 R14 4.90914 -0.00117 -0.00154 0.00108 -0.00046 4.90868 R15 5.37458 -0.00038 0.00053 0.00067 0.00120 5.37578 R16 4.74458 -0.00116 0.00209 0.00200 0.00409 4.74866 R17 2.02973 0.00077 -0.00013 0.00053 0.00040 2.03013 R18 2.02778 0.00054 -0.00038 0.00021 -0.00017 2.02760 R19 5.26737 -0.00172 -0.00150 0.00002 -0.00148 5.26589 R20 4.15742 -0.00334 0.00000 0.00000 -0.00001 4.15741 R21 4.90914 -0.00117 -0.00154 0.00108 -0.00046 4.90868 R22 4.74458 -0.00116 0.00209 0.00200 0.00409 4.74866 R23 4.90914 -0.00117 -0.00154 0.00108 -0.00046 4.90868 R24 5.37458 -0.00038 0.00053 0.00067 0.00120 5.37578 R25 4.74458 -0.00116 0.00209 0.00200 0.00409 4.74866 R26 2.03335 0.00001 -0.00003 0.00005 0.00002 2.03337 R27 2.61043 0.00109 -0.00003 -0.00014 -0.00017 2.61026 R28 2.61043 0.00109 -0.00003 -0.00014 -0.00017 2.61026 R29 2.02973 0.00077 -0.00013 0.00053 0.00040 2.03013 R30 2.02778 0.00054 -0.00038 0.00021 -0.00017 2.02760 R31 2.02973 0.00077 -0.00013 0.00053 0.00040 2.03013 R32 2.02778 0.00054 -0.00038 0.00021 -0.00017 2.02760 A1 2.06090 0.00007 -0.00003 0.00036 0.00033 2.06123 A2 2.06090 0.00007 -0.00003 0.00036 0.00033 2.06123 A3 2.12990 -0.00025 0.00006 -0.00109 -0.00103 2.12887 A4 2.09528 -0.00060 0.00006 -0.00051 -0.00045 2.09483 A5 2.09091 -0.00038 0.00013 -0.00058 -0.00045 2.09046 A6 2.00675 0.00010 -0.00003 0.00040 0.00037 2.00713 A7 2.09528 -0.00060 0.00006 -0.00051 -0.00045 2.09483 A8 2.09091 -0.00038 0.00013 -0.00058 -0.00045 2.09046 A9 2.00675 0.00010 -0.00003 0.00040 0.00037 2.00713 A10 2.06090 0.00007 -0.00003 0.00036 0.00033 2.06123 A11 2.06090 0.00007 -0.00003 0.00036 0.00033 2.06123 A12 2.12990 -0.00025 0.00006 -0.00109 -0.00103 2.12887 A13 2.09528 -0.00060 0.00006 -0.00051 -0.00045 2.09483 A14 2.09091 -0.00038 0.00013 -0.00058 -0.00045 2.09046 A15 2.00675 0.00010 -0.00003 0.00040 0.00037 2.00713 A16 2.09528 -0.00060 0.00006 -0.00051 -0.00045 2.09483 A17 2.09091 -0.00038 0.00013 -0.00058 -0.00045 2.09046 A18 2.00675 0.00010 -0.00003 0.00040 0.00037 2.00713 D1 -0.24929 -0.00110 0.00011 -0.00224 -0.00212 -0.25142 D2 -2.92523 0.00102 -0.00026 -0.00068 -0.00094 -2.92618 D3 -3.11867 -0.00059 0.00011 -0.00073 -0.00063 -3.11930 D4 0.48858 0.00152 -0.00027 0.00082 0.00055 0.48913 D5 0.24929 0.00110 -0.00011 0.00224 0.00212 0.25142 D6 2.92523 -0.00102 0.00026 0.00068 0.00094 2.92618 D7 3.11867 0.00059 -0.00011 0.00073 0.00063 3.11930 D8 -0.48858 -0.00152 0.00027 -0.00082 -0.00055 -0.48913 D9 0.24929 0.00110 -0.00011 0.00224 0.00212 0.25142 D10 2.92523 -0.00102 0.00026 0.00068 0.00094 2.92618 D11 3.11867 0.00059 -0.00011 0.00073 0.00063 3.11930 D12 -0.48858 -0.00152 0.00027 -0.00082 -0.00055 -0.48913 D13 -0.24929 -0.00110 0.00011 -0.00224 -0.00212 -0.25142 D14 -2.92523 0.00102 -0.00026 -0.00068 -0.00094 -2.92618 D15 -3.11867 -0.00059 0.00011 -0.00073 -0.00063 -3.11930 D16 0.48858 0.00152 -0.00027 0.00082 0.00055 0.48913 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.004754 0.001800 NO RMS Displacement 0.001516 0.001200 NO Predicted change in Energy=-2.299168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278740 1.445560 0.000000 2 1 0 -1.284894 1.826948 0.000000 3 6 0 0.272999 1.065589 1.207958 4 1 0 -0.193798 1.361883 2.129060 5 1 0 1.326139 0.871631 1.275194 6 6 0 0.272999 1.065589 -1.207958 7 1 0 -0.193798 1.361883 -2.129060 8 1 0 1.326139 0.871631 -1.275194 9 6 0 0.278740 -1.445560 0.000000 10 1 0 1.284894 -1.826948 0.000000 11 6 0 -0.272999 -1.065589 -1.207958 12 1 0 0.193798 -1.361883 -2.129060 13 1 0 -1.326139 -0.871631 -1.275194 14 6 0 -0.272999 -1.065589 1.207958 15 1 0 0.193798 -1.361883 2.129060 16 1 0 -1.326139 -0.871631 1.275194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076012 0.000000 3 C 1.381288 2.113258 0.000000 4 H 2.132396 2.437145 1.074299 0.000000 5 H 2.128650 3.058798 1.072961 1.810979 0.000000 6 C 1.381288 2.113258 2.415917 3.382511 2.704213 7 H 2.132396 2.437145 3.382511 4.258120 3.760253 8 H 2.128650 3.058798 2.704213 3.760253 2.550387 9 C 2.944377 3.626880 2.786587 3.554986 2.844738 10 H 3.626880 4.467076 3.293914 4.109510 2.984987 11 C 2.786587 3.293914 3.267520 4.127298 3.532153 12 H 3.554986 4.109510 4.127298 5.069588 4.226077 13 H 2.844738 2.984987 3.532153 4.226077 4.071611 14 C 2.786587 3.293914 2.200008 2.597561 2.512884 15 H 3.554986 4.109510 2.597561 2.751206 2.645727 16 H 2.844738 2.984987 2.512884 2.645727 3.173885 6 7 8 9 10 6 C 0.000000 7 H 1.074299 0.000000 8 H 1.072961 1.810979 0.000000 9 C 2.786587 3.554986 2.844738 0.000000 10 H 3.293914 4.109510 2.984987 1.076012 0.000000 11 C 2.200008 2.597561 2.512884 1.381288 2.113258 12 H 2.597561 2.751206 2.645727 2.132396 2.437145 13 H 2.512884 2.645727 3.173885 2.128650 3.058798 14 C 3.267520 4.127298 3.532153 1.381288 2.113258 15 H 4.127298 5.069588 4.226077 2.132396 2.437145 16 H 3.532153 4.226077 4.071611 2.128650 3.058798 11 12 13 14 15 11 C 0.000000 12 H 1.074299 0.000000 13 H 1.072961 1.810979 0.000000 14 C 2.415917 3.382511 2.704213 0.000000 15 H 3.382511 4.258120 3.760253 1.074299 0.000000 16 H 2.704213 3.760253 2.550387 1.072961 1.810979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275434 1.446193 0.000000 2 1 0 -1.280713 1.829881 0.000000 3 6 0 0.275434 1.064962 1.207958 4 1 0 -0.190683 1.362323 2.129060 5 1 0 1.328129 0.868596 1.275194 6 6 0 0.275434 1.064962 -1.207958 7 1 0 -0.190683 1.362323 -2.129060 8 1 0 1.328129 0.868596 -1.275194 9 6 0 0.275434 -1.446193 0.000000 10 1 0 1.280713 -1.829881 0.000000 11 6 0 -0.275434 -1.064962 -1.207958 12 1 0 0.190683 -1.362323 -2.129060 13 1 0 -1.328129 -0.868596 -1.275194 14 6 0 -0.275434 -1.064962 1.207958 15 1 0 0.190683 -1.362323 2.129060 16 1 0 -1.328129 -0.868596 1.275194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617798 3.6639519 2.3301744 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7216003768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.615184942 A.U. after 8 cycles Convg = 0.4769D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006605 0.000000494 0.000000000 2 1 0.000015798 -0.000006116 0.000000000 3 6 -0.002806769 -0.010915487 0.000052305 4 1 0.000023845 -0.000016578 -0.000016746 5 1 -0.000043492 -0.000010406 -0.000009850 6 6 -0.002806769 -0.010915487 -0.000052304 7 1 0.000023845 -0.000016578 0.000016746 8 1 -0.000043492 -0.000010406 0.000009850 9 6 0.000006605 -0.000000494 0.000000000 10 1 -0.000015798 0.000006116 0.000000000 11 6 0.002806769 0.010915487 -0.000052305 12 1 -0.000023845 0.000016578 0.000016746 13 1 0.000043492 0.000010406 0.000009850 14 6 0.002806769 0.010915487 0.000052304 15 1 -0.000023845 0.000016578 -0.000016746 16 1 0.000043492 0.000010406 -0.000009850 ------------------------------------------------------------------- Cartesian Forces: Max 0.010915487 RMS 0.003253613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003347749 RMS 0.001068905 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 9.40D-01 RLast= 1.06D-02 DXMaxT set to 4.04D-01 Eigenvalues --- 0.01595 0.01652 0.01686 0.01698 0.01981 Eigenvalues --- 0.01987 0.02058 0.02204 0.02228 0.02267 Eigenvalues --- 0.02292 0.02440 0.02506 0.04017 0.10515 Eigenvalues --- 0.12502 0.13766 0.14427 0.15039 0.15065 Eigenvalues --- 0.15256 0.15296 0.15653 0.15668 0.15993 Eigenvalues --- 0.19532 0.31890 0.32021 0.32098 0.32493 Eigenvalues --- 0.32728 0.32764 0.34816 0.36480 0.36488 Eigenvalues --- 0.37183 0.41303 0.43233 0.43955 0.47193 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.84087867D-08. Quartic linear search produced a step of -0.05679. Iteration 1 RMS(Cart)= 0.00011667 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 R2 2.61026 0.00120 0.00001 0.00002 0.00003 2.61028 R3 2.61026 0.00120 0.00001 0.00002 0.00003 2.61028 R4 5.26589 -0.00164 0.00008 0.00001 0.00009 5.26598 R5 5.37578 -0.00033 -0.00007 -0.00026 -0.00032 5.37545 R6 5.26589 -0.00164 0.00008 0.00001 0.00009 5.26598 R7 5.37578 -0.00033 -0.00007 -0.00026 -0.00032 5.37545 R8 2.03013 0.00061 -0.00002 -0.00005 -0.00007 2.03006 R9 2.02760 0.00068 0.00001 -0.00011 -0.00010 2.02750 R10 5.26589 -0.00164 0.00008 0.00001 0.00009 5.26598 R11 4.15741 -0.00335 0.00000 0.00000 0.00000 4.15741 R12 4.90868 -0.00116 0.00003 -0.00008 -0.00006 4.90862 R13 4.74866 -0.00132 -0.00023 -0.00013 -0.00036 4.74830 R14 4.90868 -0.00116 0.00003 -0.00008 -0.00006 4.90862 R15 5.37578 -0.00033 -0.00007 -0.00026 -0.00032 5.37545 R16 4.74866 -0.00132 -0.00023 -0.00013 -0.00036 4.74830 R17 2.03013 0.00061 -0.00002 -0.00005 -0.00007 2.03006 R18 2.02760 0.00068 0.00001 -0.00011 -0.00010 2.02750 R19 5.26589 -0.00164 0.00008 0.00001 0.00009 5.26598 R20 4.15741 -0.00335 0.00000 0.00000 0.00000 4.15741 R21 4.90868 -0.00116 0.00003 -0.00008 -0.00006 4.90862 R22 4.74866 -0.00132 -0.00023 -0.00013 -0.00036 4.74830 R23 4.90868 -0.00116 0.00003 -0.00008 -0.00006 4.90862 R24 5.37578 -0.00033 -0.00007 -0.00026 -0.00032 5.37545 R25 4.74866 -0.00132 -0.00023 -0.00013 -0.00036 4.74830 R26 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 R27 2.61026 0.00120 0.00001 0.00002 0.00003 2.61028 R28 2.61026 0.00120 0.00001 0.00002 0.00003 2.61028 R29 2.03013 0.00061 -0.00002 -0.00005 -0.00007 2.03006 R30 2.02760 0.00068 0.00001 -0.00011 -0.00010 2.02750 R31 2.03013 0.00061 -0.00002 -0.00005 -0.00007 2.03006 R32 2.02760 0.00068 0.00001 -0.00011 -0.00010 2.02750 A1 2.06123 -0.00002 -0.00002 0.00001 -0.00001 2.06122 A2 2.06123 -0.00002 -0.00002 0.00001 -0.00001 2.06122 A3 2.12887 -0.00005 0.00006 -0.00005 0.00000 2.12888 A4 2.09483 -0.00051 0.00003 0.00014 0.00017 2.09500 A5 2.09046 -0.00037 0.00003 -0.00011 -0.00008 2.09037 A6 2.00713 0.00003 -0.00002 0.00000 -0.00002 2.00710 A7 2.09483 -0.00051 0.00003 0.00014 0.00017 2.09500 A8 2.09046 -0.00037 0.00003 -0.00011 -0.00008 2.09037 A9 2.00713 0.00003 -0.00002 0.00000 -0.00002 2.00710 A10 2.06123 -0.00002 -0.00002 0.00001 -0.00001 2.06122 A11 2.06123 -0.00002 -0.00002 0.00001 -0.00001 2.06122 A12 2.12887 -0.00005 0.00006 -0.00005 0.00000 2.12888 A13 2.09483 -0.00051 0.00003 0.00014 0.00017 2.09500 A14 2.09046 -0.00037 0.00003 -0.00011 -0.00008 2.09037 A15 2.00713 0.00003 -0.00002 0.00000 -0.00002 2.00710 A16 2.09483 -0.00051 0.00003 0.00014 0.00017 2.09500 A17 2.09046 -0.00037 0.00003 -0.00011 -0.00008 2.09037 A18 2.00713 0.00003 -0.00002 0.00000 -0.00002 2.00710 D1 -0.25142 -0.00104 0.00012 -0.00016 -0.00004 -0.25145 D2 -2.92618 0.00104 0.00005 -0.00023 -0.00018 -2.92635 D3 -3.11930 -0.00061 0.00004 -0.00003 0.00000 -3.11929 D4 0.48913 0.00147 -0.00003 -0.00010 -0.00013 0.48900 D5 0.25142 0.00104 -0.00012 0.00016 0.00004 0.25145 D6 2.92618 -0.00104 -0.00005 0.00023 0.00018 2.92635 D7 3.11930 0.00061 -0.00004 0.00003 0.00000 3.11929 D8 -0.48913 -0.00147 0.00003 0.00010 0.00013 -0.48900 D9 0.25142 0.00104 -0.00012 0.00016 0.00004 0.25145 D10 2.92618 -0.00104 -0.00005 0.00023 0.00018 2.92635 D11 3.11930 0.00061 -0.00004 0.00003 0.00000 3.11929 D12 -0.48913 -0.00147 0.00003 0.00010 0.00013 -0.48900 D13 -0.25142 -0.00104 0.00012 -0.00016 -0.00004 -0.25145 D14 -2.92618 0.00104 0.00005 -0.00023 -0.00018 -2.92635 D15 -3.11930 -0.00061 0.00004 -0.00003 0.00000 -3.11929 D16 0.48913 0.00147 -0.00003 -0.00010 -0.00013 0.48900 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-6.804920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0012 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0012 ! ! R4 R(1,11) 2.7866 -DE/DX = -0.0016 ! ! R5 R(1,13) 2.8447 -DE/DX = -0.0003 ! ! R6 R(1,14) 2.7866 -DE/DX = -0.0016 ! ! R7 R(1,16) 2.8447 -DE/DX = -0.0003 ! ! R8 R(3,4) 1.0743 -DE/DX = 0.0006 ! ! R9 R(3,5) 1.073 -DE/DX = 0.0007 ! ! R10 R(3,9) 2.7866 -DE/DX = -0.0016 ! ! R11 R(3,14) 2.2 -DE/DX = -0.0033 ! ! R12 R(3,15) 2.5976 -DE/DX = -0.0012 ! ! R13 R(3,16) 2.5129 -DE/DX = -0.0013 ! ! R14 R(4,14) 2.5976 -DE/DX = -0.0012 ! ! R15 R(5,9) 2.8447 -DE/DX = -0.0003 ! ! R16 R(5,14) 2.5129 -DE/DX = -0.0013 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0006 ! ! R18 R(6,8) 1.073 -DE/DX = 0.0007 ! ! R19 R(6,9) 2.7866 -DE/DX = -0.0016 ! ! R20 R(6,11) 2.2 -DE/DX = -0.0033 ! ! R21 R(6,12) 2.5976 -DE/DX = -0.0012 ! ! R22 R(6,13) 2.5129 -DE/DX = -0.0013 ! ! R23 R(7,11) 2.5976 -DE/DX = -0.0012 ! ! R24 R(8,9) 2.8447 -DE/DX = -0.0003 ! ! R25 R(8,11) 2.5129 -DE/DX = -0.0013 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3813 -DE/DX = 0.0012 ! ! R28 R(9,14) 1.3813 -DE/DX = 0.0012 ! ! R29 R(11,12) 1.0743 -DE/DX = 0.0006 ! ! R30 R(11,13) 1.073 -DE/DX = 0.0007 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0006 ! ! R32 R(14,16) 1.073 -DE/DX = 0.0007 ! ! A1 A(2,1,3) 118.0997 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.0997 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.9755 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 120.0251 -DE/DX = -0.0005 ! ! A5 A(1,3,5) 119.7744 -DE/DX = -0.0004 ! ! A6 A(4,3,5) 114.9998 -DE/DX = 0.0 ! ! A7 A(1,6,7) 120.0251 -DE/DX = -0.0005 ! ! A8 A(1,6,8) 119.7744 -DE/DX = -0.0004 ! ! A9 A(7,6,8) 114.9998 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.0997 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.0997 -DE/DX = 0.0 ! ! A12 A(11,9,14) 121.9755 -DE/DX = -0.0001 ! ! A13 A(9,11,12) 120.0251 -DE/DX = -0.0005 ! ! A14 A(9,11,13) 119.7744 -DE/DX = -0.0004 ! ! A15 A(12,11,13) 114.9998 -DE/DX = 0.0 ! ! A16 A(9,14,15) 120.0251 -DE/DX = -0.0005 ! ! A17 A(9,14,16) 119.7744 -DE/DX = -0.0004 ! ! A18 A(15,14,16) 114.9998 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -14.4051 -DE/DX = -0.001 ! ! D2 D(2,1,3,5) -167.6575 -DE/DX = 0.001 ! ! D3 D(6,1,3,4) -178.7225 -DE/DX = -0.0006 ! ! D4 D(6,1,3,5) 28.025 -DE/DX = 0.0015 ! ! D5 D(2,1,6,7) 14.4051 -DE/DX = 0.001 ! ! D6 D(2,1,6,8) 167.6575 -DE/DX = -0.001 ! ! D7 D(3,1,6,7) 178.7225 -DE/DX = 0.0006 ! ! D8 D(3,1,6,8) -28.025 -DE/DX = -0.0015 ! ! D9 D(10,9,11,12) 14.4051 -DE/DX = 0.001 ! ! D10 D(10,9,11,13) 167.6575 -DE/DX = -0.001 ! ! D11 D(14,9,11,12) 178.7225 -DE/DX = 0.0006 ! ! D12 D(14,9,11,13) -28.025 -DE/DX = -0.0015 ! ! D13 D(10,9,14,15) -14.4051 -DE/DX = -0.001 ! ! D14 D(10,9,14,16) -167.6575 -DE/DX = 0.001 ! ! D15 D(11,9,14,15) -178.7225 -DE/DX = -0.0006 ! ! D16 D(11,9,14,16) 28.025 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278740 1.445560 0.000000 2 1 0 -1.284894 1.826948 0.000000 3 6 0 0.272999 1.065589 1.207958 4 1 0 -0.193798 1.361883 2.129060 5 1 0 1.326139 0.871631 1.275194 6 6 0 0.272999 1.065589 -1.207958 7 1 0 -0.193798 1.361883 -2.129060 8 1 0 1.326139 0.871631 -1.275194 9 6 0 0.278740 -1.445560 0.000000 10 1 0 1.284894 -1.826948 0.000000 11 6 0 -0.272999 -1.065589 -1.207958 12 1 0 0.193798 -1.361883 -2.129060 13 1 0 -1.326139 -0.871631 -1.275194 14 6 0 -0.272999 -1.065589 1.207958 15 1 0 0.193798 -1.361883 2.129060 16 1 0 -1.326139 -0.871631 1.275194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076012 0.000000 3 C 1.381288 2.113258 0.000000 4 H 2.132396 2.437145 1.074299 0.000000 5 H 2.128650 3.058798 1.072961 1.810979 0.000000 6 C 1.381288 2.113258 2.415917 3.382511 2.704213 7 H 2.132396 2.437145 3.382511 4.258120 3.760253 8 H 2.128650 3.058798 2.704213 3.760253 2.550387 9 C 2.944377 3.626880 2.786587 3.554986 2.844738 10 H 3.626880 4.467076 3.293914 4.109510 2.984987 11 C 2.786587 3.293914 3.267520 4.127298 3.532153 12 H 3.554986 4.109510 4.127298 5.069588 4.226077 13 H 2.844738 2.984987 3.532153 4.226077 4.071611 14 C 2.786587 3.293914 2.200008 2.597561 2.512884 15 H 3.554986 4.109510 2.597561 2.751206 2.645727 16 H 2.844738 2.984987 2.512884 2.645727 3.173885 6 7 8 9 10 6 C 0.000000 7 H 1.074299 0.000000 8 H 1.072961 1.810979 0.000000 9 C 2.786587 3.554986 2.844738 0.000000 10 H 3.293914 4.109510 2.984987 1.076012 0.000000 11 C 2.200008 2.597561 2.512884 1.381288 2.113258 12 H 2.597561 2.751206 2.645727 2.132396 2.437145 13 H 2.512884 2.645727 3.173885 2.128650 3.058798 14 C 3.267520 4.127298 3.532153 1.381288 2.113258 15 H 4.127298 5.069588 4.226077 2.132396 2.437145 16 H 3.532153 4.226077 4.071611 2.128650 3.058798 11 12 13 14 15 11 C 0.000000 12 H 1.074299 0.000000 13 H 1.072961 1.810979 0.000000 14 C 2.415917 3.382511 2.704213 0.000000 15 H 3.382511 4.258120 3.760253 1.074299 0.000000 16 H 2.704213 3.760253 2.550387 1.072961 1.810979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275434 1.446193 0.000000 2 1 0 -1.280713 1.829881 0.000000 3 6 0 0.275434 1.064962 1.207958 4 1 0 -0.190683 1.362323 2.129060 5 1 0 1.328129 0.868596 1.275194 6 6 0 0.275434 1.064962 -1.207958 7 1 0 -0.190683 1.362323 -2.129060 8 1 0 1.328129 0.868596 -1.275194 9 6 0 0.275434 -1.446193 0.000000 10 1 0 1.280713 -1.829881 0.000000 11 6 0 -0.275434 -1.064962 -1.207958 12 1 0 0.190683 -1.362323 -2.129060 13 1 0 -1.328129 -0.868596 -1.275194 14 6 0 -0.275434 -1.064962 1.207958 15 1 0 0.190683 -1.362323 2.129060 16 1 0 -1.328129 -0.868596 1.275194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617798 3.6639519 2.3301744 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16988 -11.16962 -11.16938 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03946 -0.94005 -0.87944 Alpha occ. eigenvalues -- -0.75809 -0.74718 -0.65311 -0.63690 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52958 -0.51242 -0.50421 -0.49623 Alpha occ. eigenvalues -- -0.47970 -0.30272 -0.30059 Alpha virt. eigenvalues -- 0.15807 0.16894 0.28176 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31970 0.32720 0.32984 0.37697 0.38178 Alpha virt. eigenvalues -- 0.38743 0.38744 0.41750 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58631 0.87536 0.88083 0.88579 Alpha virt. eigenvalues -- 0.93207 0.98203 0.99650 1.06223 1.07158 Alpha virt. eigenvalues -- 1.07226 1.08356 1.11641 1.13239 1.18321 Alpha virt. eigenvalues -- 1.24303 1.30019 1.30327 1.31629 1.33874 Alpha virt. eigenvalues -- 1.34736 1.38109 1.40391 1.41084 1.43294 Alpha virt. eigenvalues -- 1.46195 1.51033 1.60780 1.64809 1.65629 Alpha virt. eigenvalues -- 1.75798 1.86357 1.97268 2.23369 2.26203 Alpha virt. eigenvalues -- 2.66226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272811 0.405901 0.441282 -0.046127 -0.051652 0.441282 2 H 0.405901 0.464215 -0.040903 -0.002141 0.002195 -0.040903 3 C 0.441282 -0.040903 5.304131 0.389705 0.397101 -0.106025 4 H -0.046127 -0.002141 0.389705 0.470983 -0.023619 0.003066 5 H -0.051652 0.002195 0.397101 -0.023619 0.469713 0.000587 6 C 0.441282 -0.040903 -0.106025 0.003066 0.000587 5.304131 7 H -0.046127 -0.002141 0.003066 -0.000058 -0.000016 0.389705 8 H -0.051652 0.002195 0.000587 -0.000016 0.001812 0.397101 9 C -0.038492 0.000026 -0.036300 0.000512 -0.003741 -0.036300 10 H 0.000026 0.000003 0.000132 -0.000007 0.000265 0.000132 11 C -0.036300 0.000132 -0.016857 0.000124 0.000322 0.096416 12 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006577 13 H -0.003741 0.000265 0.000322 -0.000005 0.000002 -0.011849 14 C -0.036300 0.000132 0.096416 -0.006577 -0.011849 -0.016857 15 H 0.000512 -0.000007 -0.006577 -0.000047 -0.000245 0.000124 16 H -0.003741 0.000265 -0.011849 -0.000245 0.000523 0.000322 7 8 9 10 11 12 1 C -0.046127 -0.051652 -0.038492 0.000026 -0.036300 0.000512 2 H -0.002141 0.002195 0.000026 0.000003 0.000132 -0.000007 3 C 0.003066 0.000587 -0.036300 0.000132 -0.016857 0.000124 4 H -0.000058 -0.000016 0.000512 -0.000007 0.000124 0.000000 5 H -0.000016 0.001812 -0.003741 0.000265 0.000322 -0.000005 6 C 0.389705 0.397101 -0.036300 0.000132 0.096416 -0.006577 7 H 0.470983 -0.023619 0.000512 -0.000007 -0.006577 -0.000047 8 H -0.023619 0.469713 -0.003741 0.000265 -0.011849 -0.000245 9 C 0.000512 -0.003741 5.272811 0.405901 0.441282 -0.046127 10 H -0.000007 0.000265 0.405901 0.464215 -0.040903 -0.002141 11 C -0.006577 -0.011849 0.441282 -0.040903 5.304131 0.389705 12 H -0.000047 -0.000245 -0.046127 -0.002141 0.389705 0.470983 13 H -0.000245 0.000523 -0.051652 0.002195 0.397101 -0.023619 14 C 0.000124 0.000322 0.441282 -0.040903 -0.106025 0.003066 15 H 0.000000 -0.000005 -0.046127 -0.002141 0.003066 -0.000058 16 H -0.000005 0.000002 -0.051652 0.002195 0.000587 -0.000016 13 14 15 16 1 C -0.003741 -0.036300 0.000512 -0.003741 2 H 0.000265 0.000132 -0.000007 0.000265 3 C 0.000322 0.096416 -0.006577 -0.011849 4 H -0.000005 -0.006577 -0.000047 -0.000245 5 H 0.000002 -0.011849 -0.000245 0.000523 6 C -0.011849 -0.016857 0.000124 0.000322 7 H -0.000245 0.000124 0.000000 -0.000005 8 H 0.000523 0.000322 -0.000005 0.000002 9 C -0.051652 0.441282 -0.046127 -0.051652 10 H 0.002195 -0.040903 -0.002141 0.002195 11 C 0.397101 -0.106025 0.003066 0.000587 12 H -0.023619 0.003066 -0.000058 -0.000016 13 H 0.469713 0.000587 -0.000016 0.001812 14 C 0.000587 5.304131 0.389705 0.397101 15 H -0.000016 0.389705 0.470983 -0.023619 16 H 0.001812 0.397101 -0.023619 0.469713 Mulliken atomic charges: 1 1 C -0.248194 2 H 0.210774 3 C -0.414353 4 H 0.214453 5 H 0.218610 6 C -0.414353 7 H 0.214453 8 H 0.218610 9 C -0.248194 10 H 0.210774 11 C -0.414353 12 H 0.214453 13 H 0.218610 14 C -0.414353 15 H 0.214453 16 H 0.218610 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037420 2 H 0.000000 3 C 0.018710 4 H 0.000000 5 H 0.000000 6 C 0.018710 7 H 0.000000 8 H 0.000000 9 C -0.037420 10 H 0.000000 11 C 0.018710 12 H 0.000000 13 H 0.000000 14 C 0.018710 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6881 YY= -43.8952 ZZ= -35.6233 XY= -2.0531 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0474 YY= -5.1596 ZZ= 3.1122 XY= -2.0531 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4287 YYYY= -440.6212 ZZZZ= -307.7780 XXXY= -5.6454 XXXZ= 0.0000 YYYX= -17.7317 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.2164 XXZZ= -68.9445 YYZZ= -116.2221 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.0976 N-N= 2.277216003768D+02 E-N=-9.937158701763D+02 KE= 2.311155450892D+02 Symmetry AG KE= 7.469757625343D+01 Symmetry BG KE= 3.950940078198D+01 Symmetry AU KE= 4.126225270396D+01 Symmetry BU KE= 7.564631534985D+01 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|28-Nov-2015|0||# OPT=MODREDUN DANT HF/3-21G GEOM=CONNECTIVITY||Title Card Required||0,1|C,-0.2787403 679,1.4455598055,-0.0000000563|H,-1.2848937673,1.8269481777,-0.0000000 722|C,0.2729986329,1.065589394,1.2079582466|H,-0.193797622,1.361883179 8,2.1290601747|H,1.3261394881,0.8716308181,1.2751936346|C,0.2729986358 ,1.0655893005,-1.2079583284|H,-0.1937976168,1.361883015,-2.1290602805| H,1.3261394911,0.8716307194,-1.2751936988|C,0.2787403679,-1.4455598055 ,0.0000000563|H,1.2848937673,-1.8269481777,0.0000000722|C,-0.272998632 9,-1.065589394,-1.2079582466|H,0.193797622,-1.3618831798,-2.1290601747 |H,-1.3261394881,-0.8716308181,-1.2751936346|C,-0.2729986358,-1.065589 3005,1.2079583284|H,0.1937976168,-1.361883015,2.1290602805|H,-1.326139 4911,-0.8716307194,1.2751936988||Version=IA32W-G03RevC.01|State=1-AG|H F=-231.6151849|RMSD=4.769e-009|RMSF=3.254e-003|Dipole=0.,0.,0.|PG=C02H [SGH(C2H2),X(C4H8)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sat Nov 28 11:34:00 2015.