Entering Link 1 = C:\G03W\l1.exe PID= 2476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Feb-2011 ****************************************** %NoSave ------------------------------------ # opt rb3lyp/6-31g geom=connectivity ------------------------------------ 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.87538 0.45991 -0.17018 C -0.54864 -0.16648 -0.52998 C 0.54862 0.16588 0.53019 C 1.87556 -0.45987 0.17001 C -2.97555 -0.22054 0.1464 C 2.97542 0.22111 -0.14646 H -1.89164 1.54941 -0.15716 H -0.65852 -1.25502 -0.60881 H -0.20496 0.20696 -1.5037 H 0.65809 1.25444 0.60945 H 0.20517 -0.20806 1.5038 H 1.89222 -1.54937 0.1566 H -3.90213 0.27683 0.4146 H -2.99203 -1.30722 0.1447 H 3.90216 -0.27581 -0.41495 H 2.99151 1.30779 -0.14437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 estimate D2E/DX2 ! ! R2 R(1,5) 1.3318 estimate D2E/DX2 ! ! R3 R(1,7) 1.0897 estimate D2E/DX2 ! ! R4 R(2,3) 1.5615 estimate D2E/DX2 ! ! R5 R(2,8) 1.0969 estimate D2E/DX2 ! ! R6 R(2,9) 1.098 estimate D2E/DX2 ! ! R7 R(3,4) 1.5107 estimate D2E/DX2 ! ! R8 R(3,10) 1.0969 estimate D2E/DX2 ! ! R9 R(3,11) 1.098 estimate D2E/DX2 ! ! R10 R(4,6) 1.3318 estimate D2E/DX2 ! ! R11 R(4,12) 1.0897 estimate D2E/DX2 ! ! R12 R(5,13) 1.0853 estimate D2E/DX2 ! ! R13 R(5,14) 1.0868 estimate D2E/DX2 ! ! R14 R(6,15) 1.0853 estimate D2E/DX2 ! ! R15 R(6,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,5) 124.77 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.5004 estimate D2E/DX2 ! ! A3 A(5,1,7) 119.7148 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.5412 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.9148 estimate D2E/DX2 ! ! A6 A(1,2,9) 110.1867 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.2933 estimate D2E/DX2 ! ! A8 A(3,2,9) 108.0433 estimate D2E/DX2 ! ! A9 A(8,2,9) 107.7656 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.5418 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.2935 estimate D2E/DX2 ! ! A12 A(2,3,11) 108.0427 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.9154 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.1867 estimate D2E/DX2 ! ! A15 A(10,3,11) 107.7646 estimate D2E/DX2 ! ! A16 A(3,4,6) 124.7701 estimate D2E/DX2 ! ! A17 A(3,4,12) 115.5004 estimate D2E/DX2 ! ! A18 A(6,4,12) 119.7147 estimate D2E/DX2 ! ! A19 A(1,5,13) 121.9975 estimate D2E/DX2 ! ! A20 A(1,5,14) 121.5363 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.4656 estimate D2E/DX2 ! ! A22 A(4,6,15) 121.9974 estimate D2E/DX2 ! ! A23 A(4,6,16) 121.5368 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.4651 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -114.6308 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 6.7563 estimate D2E/DX2 ! ! D3 D(5,1,2,9) 125.3745 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 63.9632 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -174.6497 estimate D2E/DX2 ! ! D6 D(7,1,2,9) -56.0315 estimate D2E/DX2 ! ! D7 D(2,1,5,13) 178.9311 estimate D2E/DX2 ! ! D8 D(2,1,5,14) -1.3586 estimate D2E/DX2 ! ! D9 D(7,1,5,13) 0.3922 estimate D2E/DX2 ! ! D10 D(7,1,5,14) -179.8975 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -179.9687 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -58.22 estimate D2E/DX2 ! ! D13 D(1,2,3,11) 58.7814 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 58.2839 estimate D2E/DX2 ! ! D15 D(8,2,3,10) -179.9674 estimate D2E/DX2 ! ! D16 D(8,2,3,11) -62.9659 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -58.719 estimate D2E/DX2 ! ! D18 D(9,2,3,10) 63.0297 estimate D2E/DX2 ! ! D19 D(9,2,3,11) -179.9688 estimate D2E/DX2 ! ! D20 D(2,3,4,6) 114.629 estimate D2E/DX2 ! ! D21 D(2,3,4,12) -63.9649 estimate D2E/DX2 ! ! D22 D(10,3,4,6) -6.7592 estimate D2E/DX2 ! ! D23 D(10,3,4,12) 174.6469 estimate D2E/DX2 ! ! D24 D(11,3,4,6) -125.3766 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 56.0295 estimate D2E/DX2 ! ! D26 D(3,4,6,15) -178.9306 estimate D2E/DX2 ! ! D27 D(3,4,6,16) 1.3597 estimate D2E/DX2 ! ! D28 D(12,4,6,15) -0.392 estimate D2E/DX2 ! ! D29 D(12,4,6,16) 179.8983 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875383 0.459907 -0.170183 2 6 0 -0.548641 -0.166482 -0.529983 3 6 0 0.548615 0.165884 0.530193 4 6 0 1.875556 -0.459870 0.170012 5 6 0 -2.975546 -0.220542 0.146400 6 6 0 2.975421 0.221110 -0.146464 7 1 0 -1.891635 1.549414 -0.157159 8 1 0 -0.658524 -1.255023 -0.608814 9 1 0 -0.204958 0.206956 -1.503701 10 1 0 0.658090 1.254435 0.609449 11 1 0 0.205174 -0.208057 1.503802 12 1 0 1.892223 -1.549368 0.156599 13 1 0 -3.902133 0.276827 0.414596 14 1 0 -2.992033 -1.307215 0.144699 15 1 0 3.902160 -0.275810 -0.414953 16 1 0 2.991508 1.307789 -0.144369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510650 0.000000 3 C 2.540225 1.561541 0.000000 4 C 3.877018 2.540236 1.510652 0.000000 5 C 1.331764 2.519977 3.565997 4.857059 0.000000 6 C 4.856736 3.565996 2.519981 1.331763 5.974515 7 H 1.089706 2.210640 2.888153 4.282055 2.097559 8 H 2.148052 1.096909 2.184834 2.767743 2.647469 9 H 2.152342 1.098044 2.169397 2.752183 3.252960 10 H 2.767234 2.184836 1.096909 2.148062 3.948833 11 H 2.752657 2.169389 1.098043 2.152343 3.458276 12 H 4.282386 2.888180 2.210643 1.089708 5.045895 13 H 2.117357 3.512074 4.453631 5.829600 1.085296 14 H 2.113948 2.779682 3.854194 4.940856 1.086799 15 H 5.829339 4.453629 3.512073 2.117354 6.900798 16 H 4.940263 3.854196 2.779696 2.113954 6.166529 6 7 8 9 10 6 C 0.000000 7 H 5.045071 0.000000 8 H 3.949467 3.096679 0.000000 9 H 3.457904 2.541702 1.773112 0.000000 10 H 2.647487 2.678768 3.084642 2.511467 0.000000 11 H 3.252973 3.200641 2.511027 3.063579 1.773100 12 H 2.097560 4.900865 2.679329 3.199912 3.096687 13 H 6.900626 2.447138 3.730272 4.165795 4.667903 14 H 6.166933 3.076089 2.452707 3.574594 4.483463 15 H 1.085293 6.079964 4.668648 4.276313 3.730287 16 H 1.086800 4.889134 4.484021 3.643763 2.452739 11 12 13 14 15 11 H 0.000000 12 H 2.541693 0.000000 13 H 4.276851 6.080799 0.000000 14 H 3.643822 4.890270 1.846704 0.000000 15 H 4.165803 2.447135 7.867690 6.993347 0.000000 16 H 3.574621 3.076094 6.992683 6.536403 1.846697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875383 0.459907 -0.170183 2 6 0 -0.548641 -0.166482 -0.529983 3 6 0 0.548615 0.165884 0.530193 4 6 0 1.875556 -0.459870 0.170012 5 6 0 -2.975546 -0.220542 0.146400 6 6 0 2.975421 0.221110 -0.146464 7 1 0 -1.891635 1.549414 -0.157159 8 1 0 -0.658524 -1.255023 -0.608814 9 1 0 -0.204958 0.206956 -1.503701 10 1 0 0.658090 1.254435 0.609449 11 1 0 0.205174 -0.208057 1.503802 12 1 0 1.892223 -1.549368 0.156599 13 1 0 -3.902133 0.276827 0.414596 14 1 0 -2.992033 -1.307215 0.144699 15 1 0 3.902160 -0.275810 -0.414953 16 1 0 2.991508 1.307789 -0.144369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6526435 1.3486829 1.3311173 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6044882300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709079. 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) = -234.559394563 A.U. after 13 cycles Convg = 0.2436D-08 -V/T = 2.0059 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18420 -10.18418 -10.18279 -10.18269 -10.17127 Alpha occ. eigenvalues -- -10.17127 -0.81140 -0.77274 -0.71262 -0.63281 Alpha occ. eigenvalues -- -0.55779 -0.54930 -0.47904 -0.46083 -0.44207 Alpha occ. eigenvalues -- -0.40335 -0.40243 -0.38092 -0.35165 -0.34009 Alpha occ. eigenvalues -- -0.32843 -0.26197 -0.24753 Alpha virt. eigenvalues -- 0.01890 0.02916 0.10820 0.11368 0.12864 Alpha virt. eigenvalues -- 0.14626 0.15230 0.15917 0.18785 0.18816 Alpha virt. eigenvalues -- 0.19226 0.20456 0.23768 0.29607 0.31403 Alpha virt. eigenvalues -- 0.37502 0.37937 0.51083 0.53086 0.54593 Alpha virt. eigenvalues -- 0.55140 0.57235 0.59145 0.62580 0.62738 Alpha virt. eigenvalues -- 0.66058 0.67219 0.70547 0.71065 0.72310 Alpha virt. eigenvalues -- 0.76252 0.79872 0.81455 0.85452 0.87138 Alpha virt. eigenvalues -- 0.90301 0.90589 0.94320 0.95355 0.97086 Alpha virt. eigenvalues -- 0.97175 0.99119 1.00411 1.03294 1.14592 Alpha virt. eigenvalues -- 1.22720 1.24076 1.36884 1.38234 1.42857 Alpha virt. eigenvalues -- 1.61647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859844 0.346706 -0.046237 0.005205 0.650644 -0.000052 2 C 0.346706 5.138988 0.305303 -0.046242 -0.038998 -0.001948 3 C -0.046237 0.305303 5.139002 0.346684 -0.001943 -0.038996 4 C 0.005205 -0.046242 0.346684 4.859859 -0.000052 0.650653 5 C 0.650644 -0.038998 -0.001943 -0.000052 4.996628 -0.000001 6 C -0.000052 -0.001948 -0.038996 0.650653 -0.000001 4.996618 7 H 0.370821 -0.053108 -0.001892 0.000041 -0.045502 0.000002 8 H -0.044495 0.374585 -0.041515 -0.001567 -0.005320 0.000083 9 H -0.035251 0.366004 -0.046202 0.000594 0.001443 0.002046 10 H -0.001571 -0.041532 0.374600 -0.044500 0.000083 -0.005319 11 H 0.000593 -0.046186 0.365997 -0.035250 0.002044 0.001443 12 H 0.000041 -0.001888 -0.053107 0.370818 0.000002 -0.045502 13 H -0.026726 0.004866 -0.000108 0.000002 0.366127 0.000000 14 H -0.040819 -0.011760 0.000212 -0.000007 0.375600 0.000000 15 H 0.000002 -0.000108 0.004866 -0.026726 0.000000 0.366129 16 H -0.000007 0.000212 -0.011760 -0.040818 0.000000 0.375599 7 8 9 10 11 12 1 C 0.370821 -0.044495 -0.035251 -0.001571 0.000593 0.000041 2 C -0.053108 0.374585 0.366004 -0.041532 -0.046186 -0.001888 3 C -0.001892 -0.041515 -0.046202 0.374600 0.365997 -0.053107 4 C 0.000041 -0.001567 0.000594 -0.044500 -0.035250 0.370818 5 C -0.045502 -0.005320 0.001443 0.000083 0.002044 0.000002 6 C 0.000002 0.000083 0.002046 -0.005319 0.001443 -0.045502 7 H 0.607993 0.004971 -0.002440 0.003740 -0.000220 0.000004 8 H 0.004971 0.607732 -0.035635 0.005269 -0.004701 0.003735 9 H -0.002440 -0.035635 0.605514 -0.004690 0.006137 -0.000220 10 H 0.003740 0.005269 -0.004690 0.607722 -0.035634 0.004971 11 H -0.000220 -0.004701 0.006137 -0.035634 0.605522 -0.002440 12 H 0.000004 0.003735 -0.000220 0.004971 -0.002440 0.607997 13 H -0.007468 0.000113 -0.000210 0.000009 -0.000065 0.000000 14 H 0.005635 0.006231 0.000188 0.000019 0.000105 -0.000001 15 H 0.000000 0.000009 -0.000065 0.000113 -0.000210 -0.007468 16 H -0.000001 0.000019 0.000105 0.006230 0.000188 0.005635 13 14 15 16 1 C -0.026726 -0.040819 0.000002 -0.000007 2 C 0.004866 -0.011760 -0.000108 0.000212 3 C -0.000108 0.000212 0.004866 -0.011760 4 C 0.000002 -0.000007 -0.026726 -0.040818 5 C 0.366127 0.375600 0.000000 0.000000 6 C 0.000000 0.000000 0.366129 0.375599 7 H -0.007468 0.005635 0.000000 -0.000001 8 H 0.000113 0.006231 0.000009 0.000019 9 H -0.000210 0.000188 -0.000065 0.000105 10 H 0.000009 0.000019 0.000113 0.006230 11 H -0.000065 0.000105 -0.000210 0.000188 12 H 0.000000 -0.000001 -0.007468 0.005635 13 H 0.581780 -0.041428 0.000000 0.000000 14 H -0.041428 0.585377 0.000000 0.000000 15 H 0.000000 0.000000 0.581781 -0.041429 16 H 0.000000 0.000000 -0.041429 0.585378 Mulliken atomic charges: 1 1 C -0.038699 2 C -0.294894 3 C -0.294903 4 C -0.038695 5 C -0.300753 6 C -0.300755 7 H 0.117426 8 H 0.130486 9 H 0.142682 10 H 0.130490 11 H 0.142678 12 H 0.117424 13 H 0.123108 14 H 0.120649 15 H 0.123108 16 H 0.120649 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078727 2 C -0.021726 3 C -0.021736 4 C 0.078729 5 C -0.056996 6 C -0.056998 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 918.7650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7115 YY= -35.8934 ZZ= -40.7430 XY= -0.1412 XZ= -1.2636 YZ= -0.1944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2622 YY= 2.5559 ZZ= -2.2937 XY= -0.1412 XZ= -1.2636 YZ= -0.1944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0005 ZZZ= 0.0003 XYY= -0.0004 XXY= 0.0007 XXZ= -0.0015 XZZ= 0.0008 YZZ= -0.0009 YYZ= 0.0005 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1032.3883 YYYY= -100.6139 ZZZZ= -87.8702 XXXY= -6.2326 XXXZ= -29.4610 YYYX= 1.0443 YYYZ= -0.1707 ZZZX= 0.0091 ZZZY= -1.0705 XXYY= -185.8392 XXZZ= -214.0883 YYZZ= -33.8376 XXYZ= 1.4408 YYXZ= -0.3252 ZZXY= -0.1122 N-N= 2.116044882300D+02 E-N=-9.659960169635D+02 KE= 2.331924739349D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007367170 0.000772477 -0.003042156 2 6 -0.001320636 0.003958522 0.005421018 3 6 0.001322619 -0.003957648 -0.005421992 4 6 -0.007369175 -0.000780380 0.003045525 5 6 -0.006095925 -0.002502197 0.001429524 6 6 0.006093690 0.002506703 -0.001427952 7 1 -0.000268187 0.001135293 0.000072887 8 1 0.000144283 -0.000479849 -0.000990003 9 1 0.000176380 -0.000760942 -0.000921390 10 1 -0.000141226 0.000479914 0.000985883 11 1 -0.000178366 0.000763548 0.000923270 12 1 0.000269042 -0.001134119 -0.000074012 13 1 -0.000666648 -0.000165604 0.000237257 14 1 -0.000506505 -0.000697334 0.000101132 15 1 0.000668404 0.000164378 -0.000238053 16 1 0.000505082 0.000697236 -0.000100936 ------------------------------------------------------------------- Cartesian Forces: Max 0.007369175 RMS 0.002596154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008146432 RMS 0.001584549 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00625 0.00625 0.01617 0.01617 Eigenvalues --- 0.02991 0.02991 0.02991 0.02991 0.04184 Eigenvalues --- 0.04184 0.05454 0.05454 0.09099 0.09099 Eigenvalues --- 0.12689 0.12690 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21964 0.21964 Eigenvalues --- 0.22001 0.22001 0.26693 0.31285 0.31285 Eigenvalues --- 0.33899 0.33899 0.34026 0.34026 0.34846 Eigenvalues --- 0.34847 0.35185 0.35185 0.35362 0.35362 Eigenvalues --- 0.59091 0.590911000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.87951823D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01770050 RMS(Int)= 0.00008041 Iteration 2 RMS(Cart)= 0.00012939 RMS(Int)= 0.00001665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85471 -0.00074 0.00000 -0.00235 -0.00235 2.85237 R2 2.51667 0.00815 0.00000 0.01377 0.01377 2.53044 R3 2.05925 0.00114 0.00000 0.00327 0.00327 2.06251 R4 2.95089 -0.00103 0.00000 -0.00384 -0.00384 2.94705 R5 2.07286 0.00053 0.00000 0.00156 0.00156 2.07442 R6 2.07500 0.00061 0.00000 0.00181 0.00181 2.07681 R7 2.85472 -0.00074 0.00000 -0.00235 -0.00235 2.85237 R8 2.07286 0.00053 0.00000 0.00156 0.00156 2.07442 R9 2.07500 0.00061 0.00000 0.00181 0.00181 2.07681 R10 2.51667 0.00815 0.00000 0.01377 0.01377 2.53044 R11 2.05925 0.00114 0.00000 0.00327 0.00327 2.06252 R12 2.05091 0.00055 0.00000 0.00156 0.00156 2.05247 R13 2.05375 0.00070 0.00000 0.00200 0.00200 2.05575 R14 2.05091 0.00056 0.00000 0.00157 0.00157 2.05247 R15 2.05375 0.00070 0.00000 0.00200 0.00200 2.05575 A1 2.17765 0.00144 0.00000 0.00654 0.00653 2.18418 A2 2.01586 -0.00045 0.00000 -0.00156 -0.00157 2.01430 A3 2.08942 -0.00098 0.00000 -0.00484 -0.00485 2.08457 A4 1.94676 0.00262 0.00000 0.01524 0.01519 1.96195 A5 1.91838 -0.00077 0.00000 -0.00111 -0.00117 1.91721 A6 1.92312 -0.00062 0.00000 -0.00122 -0.00124 1.92188 A7 1.90753 -0.00040 0.00000 0.00091 0.00087 1.90840 A8 1.88571 -0.00064 0.00000 -0.00202 -0.00204 1.88367 A9 1.88087 -0.00028 0.00000 -0.01277 -0.01278 1.86809 A10 1.94677 0.00262 0.00000 0.01524 0.01519 1.96196 A11 1.90753 -0.00040 0.00000 0.00091 0.00087 1.90840 A12 1.88570 -0.00064 0.00000 -0.00202 -0.00204 1.88366 A13 1.91839 -0.00077 0.00000 -0.00111 -0.00117 1.91722 A14 1.92312 -0.00062 0.00000 -0.00122 -0.00125 1.92187 A15 1.88085 -0.00028 0.00000 -0.01276 -0.01277 1.86808 A16 2.17765 0.00143 0.00000 0.00653 0.00653 2.18418 A17 2.01586 -0.00045 0.00000 -0.00155 -0.00156 2.01430 A18 2.08942 -0.00098 0.00000 -0.00485 -0.00485 2.08456 A19 2.12926 0.00030 0.00000 0.00186 0.00186 2.13112 A20 2.12121 0.00037 0.00000 0.00230 0.00230 2.12351 A21 2.03271 -0.00067 0.00000 -0.00416 -0.00416 2.02855 A22 2.12926 0.00030 0.00000 0.00186 0.00186 2.13112 A23 2.12122 0.00037 0.00000 0.00230 0.00230 2.12351 A24 2.03270 -0.00067 0.00000 -0.00416 -0.00416 2.02854 D1 -2.00069 -0.00024 0.00000 -0.02062 -0.02062 -2.02131 D2 0.11792 0.00048 0.00000 -0.01009 -0.01009 0.10783 D3 2.18820 -0.00072 0.00000 -0.02721 -0.02722 2.16098 D4 1.11637 -0.00013 0.00000 -0.01440 -0.01440 1.10197 D5 -3.04821 0.00058 0.00000 -0.00387 -0.00387 -3.05208 D6 -0.97793 -0.00062 0.00000 -0.02099 -0.02099 -0.99893 D7 3.12294 0.00001 0.00000 0.00181 0.00180 3.12474 D8 -0.02371 0.00002 0.00000 0.00218 0.00218 -0.02153 D9 0.00685 -0.00010 0.00000 -0.00471 -0.00470 0.00214 D10 -3.13980 -0.00009 0.00000 -0.00433 -0.00433 3.13906 D11 -3.14105 0.00000 0.00000 -0.00054 -0.00054 -3.14159 D12 -1.01613 0.00048 0.00000 0.00867 0.00869 -1.00744 D13 1.02593 -0.00043 0.00000 -0.00715 -0.00715 1.01878 D14 1.01725 -0.00048 0.00000 -0.00976 -0.00978 1.00747 D15 -3.14102 0.00000 0.00000 -0.00054 -0.00054 -3.14157 D16 -1.09896 -0.00091 0.00000 -0.01637 -0.01638 -1.11534 D17 -1.02484 0.00043 0.00000 0.00607 0.00607 -1.01877 D18 1.10008 0.00091 0.00000 0.01529 0.01530 1.11538 D19 -3.14105 0.00000 0.00000 -0.00053 -0.00053 -3.14158 D20 2.00065 0.00024 0.00000 0.02066 0.02066 2.02132 D21 -1.11640 0.00013 0.00000 0.01445 0.01444 -1.10196 D22 -0.11797 -0.00048 0.00000 0.01013 0.01013 -0.10784 D23 3.04816 -0.00058 0.00000 0.00392 0.00391 3.05208 D24 -2.18823 0.00072 0.00000 0.02725 0.02725 -2.16098 D25 0.97790 0.00062 0.00000 0.02103 0.02103 0.99893 D26 -3.12293 -0.00001 0.00000 -0.00180 -0.00179 -3.12472 D27 0.02373 -0.00003 0.00000 -0.00219 -0.00219 0.02154 D28 -0.00684 0.00010 0.00000 0.00471 0.00471 -0.00213 D29 3.13982 0.00009 0.00000 0.00432 0.00431 -3.13905 Item Value Threshold Converged? Maximum Force 0.008146 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.057687 0.001800 NO RMS Displacement 0.017622 0.001200 NO Predicted change in Energy=-2.457467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883913 0.456174 -0.163028 2 6 0 -0.556260 -0.166662 -0.520413 3 6 0 0.556245 0.166642 0.520411 4 6 0 1.883907 -0.456180 0.163040 5 6 0 -2.996540 -0.223132 0.143024 6 6 0 2.996529 0.223140 -0.142993 7 1 0 -1.899862 1.547359 -0.145933 8 1 0 -0.665049 -1.256085 -0.600063 9 1 0 -0.220678 0.195987 -1.502080 10 1 0 0.665014 1.256067 0.600083 11 1 0 0.220657 -0.196019 1.502073 12 1 0 1.899870 -1.547366 0.145931 13 1 0 -3.923537 0.276851 0.408271 14 1 0 -3.022054 -1.310662 0.135229 15 1 0 3.923531 -0.276829 -0.408246 16 1 0 3.022035 1.310671 -0.135180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509407 0.000000 3 C 2.550546 1.559511 0.000000 4 C 3.890395 2.550558 1.509407 0.000000 5 C 1.339053 2.529487 3.593971 4.886049 0.000000 6 C 4.886043 3.593981 2.529483 1.339052 6.016464 7 H 1.091436 2.209834 2.895316 4.292614 2.102579 8 H 2.146733 1.097735 2.184302 2.778371 2.656129 9 H 2.151072 1.099000 2.166782 2.761743 3.253834 10 H 2.778344 2.184302 1.097736 2.146741 3.975413 11 H 2.761726 2.166774 1.099000 2.151068 3.492579 12 H 4.292626 2.895329 2.209839 1.091436 5.072320 13 H 2.125701 3.521038 4.482540 5.858658 1.086123 14 H 2.122742 2.796202 3.890375 4.979896 1.087857 15 H 5.858655 4.482550 3.521036 2.125701 6.942202 16 H 4.979886 3.890387 2.796198 2.122742 6.217169 6 7 8 9 10 6 C 0.000000 7 H 5.072298 0.000000 8 H 3.975446 3.096821 0.000000 9 H 3.492603 2.546567 1.766243 0.000000 10 H 2.656136 2.687001 3.085502 2.515414 0.000000 11 H 3.253828 3.201857 2.515391 3.061598 1.766237 12 H 2.102577 4.909222 2.687035 3.201865 3.096830 13 H 6.942196 2.452875 3.739569 4.167391 4.695791 14 H 6.217178 3.083286 2.469637 3.577497 4.516487 15 H 1.086123 6.108059 4.695828 4.312134 3.739577 16 H 1.087858 4.927596 4.516518 3.691358 2.469644 11 12 13 14 15 11 H 0.000000 12 H 2.546569 0.000000 13 H 4.312117 6.108081 0.000000 14 H 3.691324 4.927624 1.845920 0.000000 15 H 4.167389 2.452872 7.908840 7.043106 0.000000 16 H 3.577489 3.083286 7.043088 6.593597 1.845919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.883270 0.455722 0.171444 2 6 0 0.556520 -0.175540 0.517206 3 6 0 -0.556516 0.175526 -0.517190 4 6 0 -1.883276 -0.455723 -0.171442 5 6 0 2.996838 -0.216189 -0.147248 6 6 0 -2.996838 0.216204 0.147232 7 1 0 1.897677 1.547058 0.174683 8 1 0 0.666852 -1.266104 0.576540 9 1 0 0.220484 0.168280 1.505471 10 1 0 -0.666829 1.266091 -0.576546 11 1 0 -0.220475 -0.168307 -1.505450 12 1 0 -1.897696 -1.547059 -0.174666 13 1 0 3.923112 0.289959 -0.403164 14 1 0 3.023889 -1.303639 -0.159719 15 1 0 -3.923118 -0.289931 0.403155 16 1 0 -3.023881 1.303654 0.159685 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8620927 1.3330104 1.3147911 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9862491291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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. Keep R1 integrals in memory in canonical form, NReq= 5709079. 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) = -234.559648243 A.U. after 14 cycles Convg = 0.2289D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512148 -0.000934955 -0.000137717 2 6 -0.000101349 0.000949999 0.001980108 3 6 0.000100520 -0.000950896 -0.001977603 4 6 -0.000512906 0.000935702 0.000136140 5 6 0.000650730 0.000499794 -0.000358127 6 6 -0.000649378 -0.000499421 0.000357540 7 1 -0.000326493 0.000073886 0.000285833 8 1 0.000071902 -0.000353773 -0.000206504 9 1 -0.000124450 -0.000094568 -0.000571331 10 1 -0.000070715 0.000353349 0.000205430 11 1 0.000124365 0.000094496 0.000571594 12 1 0.000325817 -0.000073466 -0.000285772 13 1 0.000118464 0.000102376 -0.000184848 14 1 0.000086721 0.000011453 0.000099695 15 1 -0.000118391 -0.000102378 0.000185499 16 1 -0.000086985 -0.000011598 -0.000099938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001980108 RMS 0.000561965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001305981 RMS 0.000356237 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.03D+00 RLast= 7.86D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00584 0.00625 0.01603 0.01614 Eigenvalues --- 0.02991 0.02991 0.02991 0.03000 0.04050 Eigenvalues --- 0.04067 0.05104 0.05418 0.09165 0.09257 Eigenvalues --- 0.12799 0.12834 0.15714 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16166 0.21528 0.21954 Eigenvalues --- 0.22000 0.22010 0.26514 0.30856 0.31285 Eigenvalues --- 0.33687 0.33899 0.33987 0.34026 0.34847 Eigenvalues --- 0.34870 0.35185 0.35213 0.35362 0.35435 Eigenvalues --- 0.59091 0.693991000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.16984241D-05. Quartic linear search produced a step of 0.04111. Iteration 1 RMS(Cart)= 0.00891905 RMS(Int)= 0.00003191 Iteration 2 RMS(Cart)= 0.00004521 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85237 -0.00108 -0.00010 -0.00375 -0.00384 2.84852 R2 2.53044 -0.00112 0.00057 -0.00113 -0.00056 2.52988 R3 2.06251 0.00008 0.00013 0.00045 0.00059 2.06310 R4 2.94705 -0.00131 -0.00016 -0.00533 -0.00549 2.94156 R5 2.07442 0.00036 0.00006 0.00119 0.00125 2.07567 R6 2.07681 0.00044 0.00007 0.00147 0.00154 2.07835 R7 2.85237 -0.00108 -0.00010 -0.00375 -0.00384 2.84852 R8 2.07442 0.00036 0.00006 0.00119 0.00125 2.07567 R9 2.07681 0.00044 0.00007 0.00147 0.00154 2.07835 R10 2.53044 -0.00112 0.00057 -0.00113 -0.00056 2.52988 R11 2.06252 0.00008 0.00013 0.00045 0.00059 2.06310 R12 2.05247 -0.00010 0.00006 -0.00019 -0.00013 2.05235 R13 2.05575 -0.00001 0.00008 0.00008 0.00016 2.05591 R14 2.05247 -0.00010 0.00006 -0.00019 -0.00013 2.05235 R15 2.05575 -0.00001 0.00008 0.00008 0.00016 2.05591 A1 2.18418 -0.00003 0.00027 0.00028 0.00055 2.18473 A2 2.01430 0.00042 -0.00006 0.00260 0.00254 2.01683 A3 2.08457 -0.00039 -0.00020 -0.00283 -0.00303 2.08154 A4 1.96195 0.00011 0.00062 0.00204 0.00266 1.96461 A5 1.91721 0.00005 -0.00005 0.00085 0.00079 1.91800 A6 1.92188 -0.00019 -0.00005 -0.00188 -0.00194 1.91994 A7 1.90840 0.00000 0.00004 0.00080 0.00083 1.90923 A8 1.88367 0.00018 -0.00008 0.00150 0.00142 1.88509 A9 1.86809 -0.00015 -0.00053 -0.00358 -0.00410 1.86398 A10 1.96196 0.00010 0.00062 0.00203 0.00265 1.96462 A11 1.90840 0.00000 0.00004 0.00080 0.00083 1.90923 A12 1.88366 0.00019 -0.00008 0.00151 0.00142 1.88509 A13 1.91722 0.00005 -0.00005 0.00083 0.00078 1.91799 A14 1.92187 -0.00019 -0.00005 -0.00188 -0.00193 1.91994 A15 1.86808 -0.00015 -0.00052 -0.00357 -0.00409 1.86398 A16 2.18418 -0.00003 0.00027 0.00029 0.00055 2.18473 A17 2.01430 0.00042 -0.00006 0.00260 0.00253 2.01683 A18 2.08456 -0.00039 -0.00020 -0.00283 -0.00303 2.08154 A19 2.13112 -0.00019 0.00008 -0.00110 -0.00103 2.13009 A20 2.12351 0.00004 0.00009 0.00038 0.00047 2.12399 A21 2.02855 0.00015 -0.00017 0.00072 0.00055 2.02910 A22 2.13112 -0.00019 0.00008 -0.00110 -0.00103 2.13009 A23 2.12351 0.00004 0.00009 0.00038 0.00047 2.12399 A24 2.02854 0.00015 -0.00017 0.00073 0.00055 2.02910 D1 -2.02131 -0.00009 -0.00085 -0.01731 -0.01816 -2.03947 D2 0.10783 0.00001 -0.00041 -0.01428 -0.01470 0.09313 D3 2.16098 -0.00026 -0.00112 -0.01927 -0.02039 2.14059 D4 1.10197 -0.00004 -0.00059 -0.01371 -0.01430 1.08766 D5 -3.05208 0.00006 -0.00016 -0.01069 -0.01084 -3.06292 D6 -0.99893 -0.00021 -0.00086 -0.01567 -0.01653 -1.01546 D7 3.12474 0.00015 0.00007 0.00606 0.00613 3.13087 D8 -0.02153 0.00013 0.00009 0.00547 0.00556 -0.01597 D9 0.00214 0.00009 -0.00019 0.00228 0.00209 0.00423 D10 3.13906 0.00008 -0.00018 0.00169 0.00152 3.14057 D11 -3.14159 0.00000 -0.00002 -0.00003 -0.00005 3.14155 D12 -1.00744 0.00013 0.00036 0.00298 0.00334 -1.00410 D13 1.01878 0.00005 -0.00029 0.00001 -0.00029 1.01850 D14 1.00747 -0.00013 -0.00040 -0.00306 -0.00346 1.00401 D15 -3.14157 0.00000 -0.00002 -0.00005 -0.00007 3.14155 D16 -1.11534 -0.00008 -0.00067 -0.00303 -0.00370 -1.11905 D17 -1.01877 -0.00005 0.00025 -0.00007 0.00018 -1.01859 D18 1.11538 0.00008 0.00063 0.00294 0.00357 1.11895 D19 -3.14158 0.00000 -0.00002 -0.00004 -0.00006 3.14154 D20 2.02132 0.00009 0.00085 0.01730 0.01816 2.03947 D21 -1.10196 0.00004 0.00059 0.01370 0.01429 -1.08767 D22 -0.10784 -0.00001 0.00042 0.01430 0.01471 -0.09313 D23 3.05208 -0.00006 0.00016 0.01069 0.01085 3.06292 D24 -2.16098 0.00026 0.00112 0.01927 0.02040 -2.14059 D25 0.99893 0.00021 0.00086 0.01567 0.01653 1.01546 D26 -3.12472 -0.00015 -0.00007 -0.00609 -0.00616 -3.13088 D27 0.02154 -0.00013 -0.00009 -0.00549 -0.00557 0.01597 D28 -0.00213 -0.00009 0.00019 -0.00229 -0.00210 -0.00424 D29 -3.13905 -0.00008 0.00018 -0.00169 -0.00152 -3.14057 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.025347 0.001800 NO RMS Displacement 0.008918 0.001200 NO Predicted change in Energy=-2.634042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883563 0.453901 -0.156490 2 6 0 -0.558646 -0.169309 -0.514793 3 6 0 0.558632 0.169346 0.514785 4 6 0 1.883535 -0.453911 0.156519 5 6 0 -2.999546 -0.223606 0.139875 6 6 0 2.999542 0.223557 -0.139848 7 1 0 -1.899556 1.545267 -0.132520 8 1 0 -0.666741 -1.259774 -0.590170 9 1 0 -0.230246 0.186562 -1.502265 10 1 0 0.666759 1.259811 0.590126 11 1 0 0.230209 -0.186480 1.502266 12 1 0 1.899500 -1.545277 0.132585 13 1 0 -3.926388 0.278659 0.401043 14 1 0 -3.028368 -1.311095 0.127384 15 1 0 3.926377 -0.278741 -0.400981 16 1 0 3.028393 1.311046 -0.127392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507374 0.000000 3 C 2.548705 1.556608 0.000000 4 C 3.887560 2.548707 1.507372 0.000000 5 C 1.338756 2.527752 3.599389 4.888538 0.000000 6 C 4.888563 3.599393 2.527751 1.338756 6.022231 7 H 1.091746 2.209964 2.890476 4.288593 2.100735 8 H 2.146023 1.098399 2.182854 2.776845 2.654918 9 H 2.148496 1.099814 2.165898 2.762217 3.245595 10 H 2.776881 2.182853 1.098399 2.146019 3.980584 11 H 2.762172 2.165898 1.099815 2.148497 3.505539 12 H 4.288571 2.890479 2.209963 1.091746 5.074201 13 H 2.124780 3.518681 4.487794 5.861029 1.086055 14 H 2.122823 2.795639 3.899790 4.986222 1.087943 15 H 5.861053 4.487801 3.518680 2.124781 6.947228 16 H 4.986267 3.899792 2.795637 2.122823 6.225965 6 7 8 9 10 6 C 0.000000 7 H 5.074262 0.000000 8 H 3.980539 3.097988 0.000000 9 H 3.505578 2.551250 1.764747 0.000000 10 H 2.654913 2.681357 3.085389 2.516859 0.000000 11 H 3.245593 3.194898 2.516897 3.062415 1.764747 12 H 2.100735 4.904545 2.681321 3.194968 3.097985 13 H 6.947238 2.448884 3.738259 4.158429 4.700576 14 H 6.225936 3.082300 2.468765 3.567663 4.525225 15 H 1.086055 6.110693 4.700526 4.325141 3.738254 16 H 1.087943 4.933515 4.525184 3.711263 2.468759 11 12 13 14 15 11 H 0.000000 12 H 2.551252 0.000000 13 H 4.325083 6.110628 0.000000 14 H 3.711252 4.933432 1.846252 0.000000 15 H 4.158427 2.448885 7.913271 7.050773 0.000000 16 H 3.567661 3.082299 7.050819 6.604915 1.846253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882643 -0.451249 0.174161 2 6 0 -0.559023 0.188211 0.507771 3 6 0 0.559024 -0.188254 -0.507746 4 6 0 1.882630 0.451252 -0.174175 5 6 0 -2.999975 0.211857 -0.148523 6 6 0 2.999986 -0.211815 0.148510 7 1 0 -1.896419 -1.542746 0.192970 8 1 0 -0.669337 1.280570 0.540365 9 1 0 -0.229980 -0.128029 1.508429 10 1 0 0.669370 -1.280611 -0.540304 11 1 0 0.229958 0.127941 -1.508411 12 1 0 1.896377 1.542748 -0.193020 13 1 0 -3.925775 -0.302136 -0.389812 14 1 0 -3.031006 1.298940 -0.178650 15 1 0 3.925778 0.302210 0.389763 16 1 0 3.031045 -1.298896 0.178672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0007671 1.3318106 1.3128314 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0472147781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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. Keep R1 integrals in memory in canonical form, NReq= 5709079. 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) = -234.559685615 A.U. after 14 cycles Convg = 0.2264D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431121 -0.000272679 0.000067612 2 6 0.000262825 0.000081956 0.000420547 3 6 -0.000263636 -0.000081429 -0.000420243 4 6 0.000432028 0.000272785 -0.000067662 5 6 0.000368520 0.000218431 -0.000238193 6 6 -0.000368431 -0.000218760 0.000238255 7 1 -0.000027464 -0.000084713 0.000140001 8 1 -0.000031061 -0.000031727 0.000022421 9 1 -0.000059010 -0.000033150 -0.000174873 10 1 0.000030713 0.000031762 -0.000022065 11 1 0.000059562 0.000032857 0.000174367 12 1 0.000027428 0.000084467 -0.000140063 13 1 0.000066370 0.000034296 -0.000046443 14 1 0.000049637 0.000078562 0.000035212 15 1 -0.000066742 -0.000034173 0.000046327 16 1 -0.000049616 -0.000078484 -0.000035200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432028 RMS 0.000187184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000625912 RMS 0.000125841 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.42D+00 RLast= 5.90D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00362 0.00625 0.01610 0.01620 Eigenvalues --- 0.02964 0.02991 0.02991 0.03015 0.04041 Eigenvalues --- 0.04051 0.05256 0.05406 0.09045 0.09292 Eigenvalues --- 0.12821 0.12908 0.15889 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16074 0.21462 0.21948 Eigenvalues --- 0.22000 0.22004 0.26475 0.31285 0.32934 Eigenvalues --- 0.33635 0.33899 0.34026 0.34192 0.34847 Eigenvalues --- 0.34981 0.35185 0.35353 0.35362 0.35429 Eigenvalues --- 0.59091 0.678691000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.97509822D-06. Quartic linear search produced a step of 0.37169. Iteration 1 RMS(Cart)= 0.00641338 RMS(Int)= 0.00001476 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84852 -0.00004 -0.00143 0.00078 -0.00065 2.84787 R2 2.52988 -0.00063 -0.00021 -0.00063 -0.00084 2.52904 R3 2.06310 -0.00008 0.00022 -0.00032 -0.00010 2.06300 R4 2.94156 -0.00030 -0.00204 -0.00021 -0.00225 2.93932 R5 2.07567 0.00003 0.00047 -0.00014 0.00032 2.07600 R6 2.07835 0.00013 0.00057 0.00018 0.00075 2.07910 R7 2.84852 -0.00004 -0.00143 0.00078 -0.00065 2.84787 R8 2.07567 0.00003 0.00047 -0.00014 0.00032 2.07600 R9 2.07835 0.00013 0.00057 0.00017 0.00075 2.07910 R10 2.52988 -0.00063 -0.00021 -0.00063 -0.00084 2.52904 R11 2.06310 -0.00008 0.00022 -0.00032 -0.00010 2.06300 R12 2.05235 -0.00005 -0.00005 -0.00009 -0.00013 2.05221 R13 2.05591 -0.00008 0.00006 -0.00026 -0.00020 2.05571 R14 2.05235 -0.00005 -0.00005 -0.00009 -0.00013 2.05221 R15 2.05591 -0.00008 0.00006 -0.00026 -0.00020 2.05571 A1 2.18473 0.00002 0.00020 0.00030 0.00051 2.18524 A2 2.01683 0.00006 0.00094 -0.00029 0.00065 2.01749 A3 2.08154 -0.00008 -0.00113 -0.00003 -0.00116 2.08038 A4 1.96461 0.00005 0.00099 0.00039 0.00138 1.96600 A5 1.91800 -0.00005 0.00029 -0.00085 -0.00055 1.91744 A6 1.91994 -0.00006 -0.00072 -0.00019 -0.00091 1.91903 A7 1.90923 0.00002 0.00031 0.00029 0.00059 1.90983 A8 1.88509 0.00004 0.00053 0.00021 0.00074 1.88583 A9 1.86398 -0.00002 -0.00152 0.00015 -0.00137 1.86261 A10 1.96462 0.00005 0.00099 0.00039 0.00138 1.96599 A11 1.90923 0.00002 0.00031 0.00029 0.00060 1.90983 A12 1.88509 0.00004 0.00053 0.00021 0.00074 1.88583 A13 1.91799 -0.00005 0.00029 -0.00084 -0.00055 1.91744 A14 1.91994 -0.00006 -0.00072 -0.00020 -0.00092 1.91903 A15 1.86398 -0.00002 -0.00152 0.00015 -0.00137 1.86261 A16 2.18473 0.00002 0.00021 0.00030 0.00051 2.18524 A17 2.01683 0.00006 0.00094 -0.00029 0.00065 2.01749 A18 2.08154 -0.00008 -0.00113 -0.00003 -0.00116 2.08038 A19 2.13009 -0.00006 -0.00038 -0.00017 -0.00055 2.12954 A20 2.12399 -0.00001 0.00018 -0.00007 0.00011 2.12409 A21 2.02910 0.00007 0.00021 0.00024 0.00044 2.02954 A22 2.13009 -0.00006 -0.00038 -0.00017 -0.00055 2.12954 A23 2.12399 -0.00001 0.00018 -0.00007 0.00011 2.12409 A24 2.02910 0.00007 0.00021 0.00024 0.00044 2.02954 D1 -2.03947 -0.00006 -0.00675 -0.00525 -0.01200 -2.05147 D2 0.09313 -0.00002 -0.00546 -0.00522 -0.01068 0.08245 D3 2.14059 -0.00011 -0.00758 -0.00565 -0.01323 2.12737 D4 1.08766 -0.00006 -0.00532 -0.00640 -0.01172 1.07594 D5 -3.06292 -0.00002 -0.00403 -0.00637 -0.01040 -3.07332 D6 -1.01546 -0.00011 -0.00614 -0.00681 -0.01295 -1.02841 D7 3.13087 0.00002 0.00228 -0.00116 0.00112 3.13199 D8 -0.01597 0.00004 0.00207 0.00001 0.00207 -0.01390 D9 0.00423 0.00002 0.00078 0.00004 0.00082 0.00505 D10 3.14057 0.00004 0.00056 0.00120 0.00177 -3.14084 D11 3.14155 0.00000 -0.00002 0.00010 0.00008 -3.14155 D12 -1.00410 0.00000 0.00124 -0.00050 0.00074 -1.00335 D13 1.01850 0.00001 -0.00011 -0.00005 -0.00016 1.01834 D14 1.00401 0.00000 -0.00129 0.00071 -0.00058 1.00343 D15 3.14155 0.00000 -0.00003 0.00011 0.00008 -3.14155 D16 -1.11905 0.00002 -0.00138 0.00056 -0.00082 -1.11986 D17 -1.01859 -0.00001 0.00007 0.00026 0.00033 -1.01826 D18 1.11895 -0.00002 0.00133 -0.00034 0.00099 1.11994 D19 3.14154 0.00000 -0.00002 0.00011 0.00009 -3.14155 D20 2.03947 0.00006 0.00675 0.00524 0.01199 2.05147 D21 -1.08767 0.00006 0.00531 0.00642 0.01173 -1.07594 D22 -0.09313 0.00002 0.00547 0.00521 0.01068 -0.08245 D23 3.06292 0.00002 0.00403 0.00638 0.01041 3.07333 D24 -2.14059 0.00011 0.00758 0.00564 0.01322 -2.12737 D25 1.01546 0.00011 0.00614 0.00681 0.01295 1.02842 D26 -3.13088 -0.00002 -0.00229 0.00118 -0.00111 -3.13199 D27 0.01597 -0.00004 -0.00207 0.00001 -0.00207 0.01390 D28 -0.00424 -0.00002 -0.00078 -0.00004 -0.00082 -0.00505 D29 -3.14057 -0.00004 -0.00056 -0.00121 -0.00178 3.14084 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.018265 0.001800 NO RMS Displacement 0.006412 0.001200 NO Predicted change in Energy=-8.484706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884308 0.452145 -0.152844 2 6 0 -0.560149 -0.171658 -0.511466 3 6 0 0.560136 0.171612 0.511498 4 6 0 1.884306 -0.452147 0.152846 5 6 0 -3.002316 -0.223880 0.137198 6 6 0 3.002295 0.223914 -0.137187 7 1 0 -1.898881 1.543332 -0.122955 8 1 0 -0.668477 -1.262577 -0.582285 9 1 0 -0.235983 0.179230 -1.502554 10 1 0 0.668437 1.262532 0.582346 11 1 0 0.235988 -0.179313 1.502579 12 1 0 1.898905 -1.543333 0.122920 13 1 0 -3.928421 0.279843 0.397877 14 1 0 -3.033474 -1.311145 0.120643 15 1 0 3.928409 -0.279778 -0.397893 16 1 0 3.033426 1.311179 -0.120600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507028 0.000000 3 C 2.548598 1.555419 0.000000 4 C 3.887627 2.548597 1.507028 0.000000 5 C 1.338311 2.527384 3.603828 4.891976 0.000000 6 C 4.891954 3.603828 2.527384 1.338311 6.027533 7 H 1.091694 2.210053 2.886331 4.286083 2.099593 8 H 2.145445 1.098569 2.182373 2.777394 2.653932 9 H 2.147830 1.100210 2.165703 2.763081 3.240970 10 H 2.777361 2.182373 1.098569 2.145445 3.985223 11 H 2.763118 2.165704 1.100210 2.147829 3.514664 12 H 4.286103 2.886328 2.210053 1.091694 5.075739 13 H 2.124001 3.517955 4.491299 5.863757 1.085984 14 H 2.122397 2.795591 3.907092 4.992342 1.087837 15 H 5.863739 4.491297 3.517955 2.124001 6.951575 16 H 4.992302 3.907092 2.795590 2.122397 6.233221 6 7 8 9 10 6 C 0.000000 7 H 5.075686 0.000000 8 H 3.985265 3.098065 0.000000 9 H 3.514637 2.555249 1.764300 0.000000 10 H 2.653931 2.677203 3.085430 2.517604 0.000000 11 H 3.240969 3.188657 2.517574 3.063028 1.764301 12 H 2.099592 4.900116 2.677235 3.188595 3.098065 13 H 6.951564 2.446774 3.737247 4.154017 4.704339 14 H 6.233249 3.081345 2.467728 3.561172 4.532232 15 H 1.085984 6.112007 4.704387 4.332797 3.737246 16 H 1.087837 4.937768 4.532269 3.725607 2.467727 11 12 13 14 15 11 H 0.000000 12 H 2.555250 0.000000 13 H 4.332839 6.112062 0.000000 14 H 3.725611 4.937842 1.846356 0.000000 15 H 4.154017 2.446774 7.916830 7.056941 0.000000 16 H 3.561171 3.081344 7.056896 6.613778 1.846356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883197 0.448005 -0.176791 2 6 0 -0.560696 -0.197549 -0.501424 3 6 0 0.560694 0.197509 0.501443 4 6 0 1.883208 -0.448003 0.176778 5 6 0 -3.002829 -0.208592 0.149368 6 6 0 3.002821 0.208631 -0.149374 7 1 0 -1.895022 1.539251 -0.205731 8 1 0 -0.671780 -1.290423 -0.513356 9 1 0 -0.235888 0.098617 -1.510011 10 1 0 0.671752 1.290385 0.513404 11 1 0 0.235905 -0.098694 1.510025 12 1 0 1.895059 -1.539250 0.205681 13 1 0 -3.927603 0.310776 0.382628 14 1 0 -3.036722 -1.295088 0.191417 15 1 0 3.927604 -0.310708 -0.382662 16 1 0 3.036687 1.295129 -0.191391 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0892978 1.3302546 1.3108100 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0490758647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709079. SCF Done: E(RB+HF-LYP) = -234.559696119 A.U. after 12 cycles Convg = 0.3818D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226872 0.000086708 0.000155355 2 6 0.000208241 -0.000169508 -0.000190766 3 6 -0.000208021 0.000169434 0.000190656 4 6 0.000226857 -0.000086978 -0.000155497 5 6 0.000050053 -0.000019953 -0.000073185 6 6 -0.000050245 0.000019932 0.000073019 7 1 0.000071113 -0.000018990 0.000029548 8 1 -0.000010832 0.000027270 0.000070927 9 1 -0.000035897 -0.000024248 0.000016530 10 1 0.000010879 -0.000027306 -0.000070997 11 1 0.000035596 0.000024669 -0.000016416 12 1 -0.000071008 0.000018933 -0.000029383 13 1 -0.000002743 0.000000807 -0.000030208 14 1 -0.000000293 0.000009048 0.000000754 15 1 0.000002786 -0.000000790 0.000030285 16 1 0.000000387 -0.000009028 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226872 RMS 0.000094684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145107 RMS 0.000040921 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.24D+00 RLast= 4.17D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00265 0.00625 0.01609 0.01623 Eigenvalues --- 0.02990 0.02991 0.02991 0.03023 0.04029 Eigenvalues --- 0.04042 0.05400 0.05439 0.09095 0.09310 Eigenvalues --- 0.12832 0.12940 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16799 0.21946 0.21998 Eigenvalues --- 0.22000 0.22267 0.26348 0.31285 0.33342 Eigenvalues --- 0.33899 0.33958 0.34026 0.34847 0.34884 Eigenvalues --- 0.35119 0.35185 0.35221 0.35362 0.35709 Eigenvalues --- 0.59091 0.672711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.36694753D-06. Quartic linear search produced a step of 0.25708. Iteration 1 RMS(Cart)= 0.00360714 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84787 0.00014 -0.00017 0.00040 0.00023 2.84810 R2 2.52904 -0.00006 -0.00022 0.00004 -0.00018 2.52887 R3 2.06300 -0.00002 -0.00003 0.00001 -0.00002 2.06298 R4 2.93932 -0.00001 -0.00058 -0.00013 -0.00071 2.93861 R5 2.07600 -0.00003 0.00008 -0.00007 0.00001 2.07601 R6 2.07910 -0.00003 0.00019 -0.00011 0.00008 2.07918 R7 2.84787 0.00015 -0.00017 0.00040 0.00023 2.84810 R8 2.07600 -0.00003 0.00008 -0.00007 0.00001 2.07601 R9 2.07910 -0.00003 0.00019 -0.00011 0.00008 2.07918 R10 2.52904 -0.00006 -0.00022 0.00004 -0.00018 2.52887 R11 2.06300 -0.00002 -0.00003 0.00001 -0.00002 2.06298 R12 2.05221 0.00000 -0.00003 0.00001 -0.00003 2.05218 R13 2.05571 -0.00001 -0.00005 0.00001 -0.00004 2.05568 R14 2.05221 0.00000 -0.00003 0.00001 -0.00003 2.05218 R15 2.05571 -0.00001 -0.00005 0.00001 -0.00004 2.05568 A1 2.18524 -0.00003 0.00013 -0.00013 0.00000 2.18523 A2 2.01749 -0.00005 0.00017 -0.00034 -0.00017 2.01732 A3 2.08038 0.00007 -0.00030 0.00049 0.00019 2.08057 A4 1.96600 -0.00007 0.00036 -0.00045 -0.00009 1.96590 A5 1.91744 0.00001 -0.00014 -0.00006 -0.00020 1.91724 A6 1.91903 0.00002 -0.00023 -0.00001 -0.00024 1.91879 A7 1.90983 0.00003 0.00015 0.00012 0.00027 1.91010 A8 1.88583 0.00002 0.00019 0.00010 0.00029 1.88612 A9 1.86261 0.00001 -0.00035 0.00034 -0.00002 1.86259 A10 1.96599 -0.00007 0.00035 -0.00045 -0.00009 1.96590 A11 1.90983 0.00003 0.00015 0.00012 0.00027 1.91010 A12 1.88583 0.00002 0.00019 0.00010 0.00029 1.88612 A13 1.91744 0.00001 -0.00014 -0.00006 -0.00020 1.91724 A14 1.91903 0.00002 -0.00024 -0.00001 -0.00024 1.91879 A15 1.86261 0.00001 -0.00035 0.00033 -0.00002 1.86259 A16 2.18524 -0.00003 0.00013 -0.00013 0.00000 2.18523 A17 2.01749 -0.00005 0.00017 -0.00034 -0.00017 2.01732 A18 2.08038 0.00007 -0.00030 0.00049 0.00019 2.08057 A19 2.12954 0.00000 -0.00014 -0.00001 -0.00015 2.12939 A20 2.12409 0.00000 0.00003 0.00005 0.00008 2.12418 A21 2.02954 0.00000 0.00011 -0.00004 0.00007 2.02961 A22 2.12954 0.00000 -0.00014 -0.00001 -0.00015 2.12939 A23 2.12409 0.00000 0.00003 0.00005 0.00008 2.12418 A24 2.02954 0.00000 0.00011 -0.00004 0.00007 2.02961 D1 -2.05147 -0.00005 -0.00308 -0.00411 -0.00719 -2.05866 D2 0.08245 -0.00006 -0.00275 -0.00430 -0.00705 0.07540 D3 2.12737 -0.00004 -0.00340 -0.00393 -0.00733 2.12003 D4 1.07594 -0.00003 -0.00301 -0.00252 -0.00553 1.07041 D5 -3.07332 -0.00004 -0.00267 -0.00271 -0.00539 -3.07871 D6 -1.02841 -0.00002 -0.00333 -0.00234 -0.00567 -1.03408 D7 3.13199 0.00003 0.00029 0.00168 0.00197 3.13396 D8 -0.01390 0.00001 0.00053 0.00065 0.00118 -0.01272 D9 0.00505 0.00001 0.00021 0.00004 0.00026 0.00531 D10 -3.14084 -0.00001 0.00045 -0.00099 -0.00054 -3.14138 D11 -3.14155 0.00000 0.00002 -0.00014 -0.00012 3.14151 D12 -1.00335 -0.00002 0.00019 -0.00043 -0.00024 -1.00359 D13 1.01834 0.00001 -0.00004 0.00008 0.00004 1.01838 D14 1.00343 0.00002 -0.00015 0.00015 0.00000 1.00343 D15 -3.14155 0.00000 0.00002 -0.00014 -0.00012 3.14151 D16 -1.11986 0.00003 -0.00021 0.00038 0.00017 -1.11970 D17 -1.01826 -0.00001 0.00008 -0.00037 -0.00028 -1.01854 D18 1.11994 -0.00003 0.00025 -0.00066 -0.00040 1.11954 D19 -3.14155 0.00000 0.00002 -0.00014 -0.00012 3.14151 D20 2.05147 0.00005 0.00308 0.00411 0.00720 2.05866 D21 -1.07594 0.00003 0.00302 0.00251 0.00553 -1.07041 D22 -0.08245 0.00006 0.00274 0.00431 0.00705 -0.07540 D23 3.07333 0.00004 0.00268 0.00271 0.00538 3.07871 D24 -2.12737 0.00004 0.00340 0.00394 0.00734 -2.12003 D25 1.02842 0.00002 0.00333 0.00233 0.00566 1.03408 D26 -3.13199 -0.00003 -0.00028 -0.00169 -0.00198 -3.13397 D27 0.01390 -0.00001 -0.00053 -0.00065 -0.00118 0.01272 D28 -0.00505 -0.00001 -0.00021 -0.00004 -0.00025 -0.00531 D29 3.14084 0.00001 -0.00046 0.00100 0.00055 3.14138 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.009662 0.001800 NO RMS Displacement 0.003607 0.001200 NO Predicted change in Energy=-2.790071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884664 0.451315 -0.150192 2 6 0 -0.560923 -0.173064 -0.509859 3 6 0 0.560911 0.173143 0.509842 4 6 0 1.884625 -0.451327 0.150234 5 6 0 -3.003841 -0.224164 0.136163 6 6 0 3.003844 0.224076 -0.136134 7 1 0 -1.897954 1.542439 -0.117842 8 1 0 -0.669311 -1.264169 -0.577769 9 1 0 -0.239094 0.175437 -1.502600 10 1 0 0.669354 1.264246 0.577691 11 1 0 0.239045 -0.175284 1.502597 12 1 0 1.897858 -1.542453 0.117945 13 1 0 -3.929879 0.280067 0.396033 14 1 0 -3.036317 -1.311319 0.116559 15 1 0 3.929861 -0.280219 -0.395957 16 1 0 3.036379 1.311231 -0.116587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507149 0.000000 3 C 2.548305 1.555044 0.000000 4 C 3.887487 2.548305 1.507150 0.000000 5 C 1.338218 2.527410 3.606237 4.893761 0.000000 6 C 4.893807 3.606239 2.527410 1.338218 6.030534 7 H 1.091684 2.210041 2.883570 4.284259 2.099616 8 H 2.145412 1.098576 2.182249 2.777281 2.653552 9 H 2.147794 1.100255 2.165626 2.763127 3.238680 10 H 2.777351 2.182249 1.098576 2.145413 3.987816 11 H 2.763056 2.165625 1.100255 2.147794 3.519352 12 H 4.284213 2.883569 2.210041 1.091684 5.075911 13 H 2.123816 3.517930 4.493504 5.865476 1.085969 14 H 2.122343 2.795640 3.911311 4.995638 1.087817 15 H 5.865513 4.493507 3.517930 2.123816 6.954316 16 H 4.995723 3.911314 2.795639 2.122343 6.237433 6 7 8 9 10 6 C 0.000000 7 H 5.076026 0.000000 8 H 3.987729 3.098088 0.000000 9 H 3.519409 2.556964 1.764331 0.000000 10 H 2.653553 2.674365 3.085450 2.517617 0.000000 11 H 3.238679 3.184833 2.517679 3.063141 1.764331 12 H 2.099616 4.896973 2.674288 3.184945 3.098088 13 H 6.954341 2.446706 3.736879 4.151825 4.706863 14 H 6.237375 3.081355 2.467192 3.557609 4.536318 15 H 1.085969 6.112517 4.706761 4.337334 3.736880 16 H 1.087817 4.939747 4.536244 3.733602 2.467192 11 12 13 14 15 11 H 0.000000 12 H 2.556966 0.000000 13 H 4.337252 6.112400 0.000000 14 H 3.733588 4.939586 1.846366 0.000000 15 H 4.151824 2.446706 7.919387 7.060700 0.000000 16 H 3.557606 3.081355 7.060796 6.618895 1.846367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883417 -0.446407 0.177875 2 6 0 -0.561502 0.202808 0.498123 3 6 0 0.561505 -0.202891 -0.498083 4 6 0 1.883393 0.446411 -0.177900 5 6 0 -3.004421 0.206848 -0.149898 6 6 0 3.004439 -0.206768 0.149881 7 1 0 -1.893648 -1.537467 0.213330 8 1 0 -0.672955 1.295716 0.498157 9 1 0 -0.238900 -0.082482 1.510595 10 1 0 0.673014 -1.295794 -0.498057 11 1 0 0.238867 0.082324 -1.510565 12 1 0 1.893566 1.537470 -0.213416 13 1 0 -3.928992 -0.315139 -0.377989 14 1 0 -3.039943 1.293028 -0.197830 15 1 0 3.928989 0.315281 0.377921 16 1 0 3.040020 -1.292943 0.197869 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1332183 1.3294165 1.3096822 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0388723520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709079. SCF Done: E(RB+HF-LYP) = -234.559699915 A.U. after 12 cycles Convg = 0.3904D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123096 0.000082223 0.000011857 2 6 0.000065470 -0.000120215 -0.000158166 3 6 -0.000065571 0.000120213 0.000158123 4 6 0.000123225 -0.000081550 -0.000011995 5 6 -0.000031622 -0.000029318 -0.000069590 6 6 0.000031679 0.000029368 0.000069720 7 1 0.000059725 -0.000011066 0.000039667 8 1 0.000000660 0.000028977 0.000056953 9 1 -0.000028607 -0.000021921 0.000031228 10 1 -0.000000859 -0.000029017 -0.000056594 11 1 0.000028924 0.000021217 -0.000031273 12 1 -0.000059926 0.000011126 -0.000039744 13 1 -0.000010637 -0.000007851 0.000013115 14 1 0.000001396 -0.000000544 0.000011270 15 1 0.000010641 0.000007869 -0.000013133 16 1 -0.000001402 0.000000492 -0.000011439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158166 RMS 0.000059363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113011 RMS 0.000032044 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.36D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00200 0.00230 0.00625 0.01609 0.01756 Eigenvalues --- 0.02987 0.02991 0.02991 0.03270 0.04029 Eigenvalues --- 0.04030 0.05110 0.05399 0.09104 0.09310 Eigenvalues --- 0.12832 0.12942 0.15787 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.16441 0.21590 0.21946 Eigenvalues --- 0.22000 0.22046 0.27281 0.31285 0.32529 Eigenvalues --- 0.33897 0.33899 0.34026 0.34124 0.34847 Eigenvalues --- 0.34925 0.35185 0.35258 0.35362 0.35579 Eigenvalues --- 0.59091 0.736041000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.99176857D-07. Quartic linear search produced a step of 0.28637. Iteration 1 RMS(Cart)= 0.00187913 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84810 0.00011 0.00007 0.00027 0.00034 2.84844 R2 2.52887 0.00004 -0.00005 0.00000 -0.00005 2.52882 R3 2.06298 -0.00001 -0.00001 -0.00002 -0.00003 2.06296 R4 2.93861 0.00009 -0.00020 0.00024 0.00004 2.93865 R5 2.07601 -0.00003 0.00000 -0.00007 -0.00007 2.07594 R6 2.07918 -0.00004 0.00002 -0.00010 -0.00007 2.07911 R7 2.84810 0.00011 0.00007 0.00027 0.00034 2.84844 R8 2.07601 -0.00003 0.00000 -0.00007 -0.00007 2.07594 R9 2.07918 -0.00004 0.00002 -0.00010 -0.00007 2.07911 R10 2.52887 0.00004 -0.00005 0.00000 -0.00005 2.52882 R11 2.06298 -0.00001 -0.00001 -0.00002 -0.00003 2.06296 R12 2.05218 0.00001 -0.00001 0.00002 0.00001 2.05220 R13 2.05568 0.00000 -0.00001 -0.00001 -0.00002 2.05566 R14 2.05218 0.00001 -0.00001 0.00002 0.00001 2.05220 R15 2.05568 0.00000 -0.00001 -0.00001 -0.00002 2.05566 A1 2.18523 -0.00001 0.00000 -0.00006 -0.00006 2.18517 A2 2.01732 -0.00004 -0.00005 -0.00021 -0.00026 2.01706 A3 2.08057 0.00005 0.00005 0.00026 0.00031 2.08088 A4 1.96590 -0.00001 -0.00003 -0.00004 -0.00007 1.96584 A5 1.91724 0.00000 -0.00006 -0.00005 -0.00010 1.91714 A6 1.91879 0.00000 -0.00007 -0.00013 -0.00020 1.91859 A7 1.91010 0.00000 0.00008 0.00000 0.00008 1.91019 A8 1.88612 0.00000 0.00008 0.00004 0.00013 1.88625 A9 1.86259 0.00001 0.00000 0.00018 0.00018 1.86277 A10 1.96590 -0.00001 -0.00003 -0.00004 -0.00007 1.96583 A11 1.91010 0.00000 0.00008 0.00001 0.00008 1.91019 A12 1.88612 0.00000 0.00008 0.00004 0.00013 1.88625 A13 1.91724 0.00000 -0.00006 -0.00005 -0.00011 1.91714 A14 1.91879 0.00000 -0.00007 -0.00013 -0.00020 1.91859 A15 1.86259 0.00001 -0.00001 0.00019 0.00018 1.86277 A16 2.18523 -0.00001 0.00000 -0.00006 -0.00006 2.18518 A17 2.01732 -0.00004 -0.00005 -0.00021 -0.00026 2.01706 A18 2.08057 0.00005 0.00005 0.00026 0.00031 2.08088 A19 2.12939 0.00002 -0.00004 0.00008 0.00004 2.12943 A20 2.12418 -0.00001 0.00002 -0.00004 -0.00002 2.12416 A21 2.02961 -0.00001 0.00002 -0.00004 -0.00002 2.02960 A22 2.12939 0.00002 -0.00004 0.00008 0.00004 2.12943 A23 2.12418 -0.00001 0.00002 -0.00004 -0.00002 2.12416 A24 2.02961 -0.00001 0.00002 -0.00004 -0.00002 2.02960 D1 -2.05866 -0.00003 -0.00206 -0.00125 -0.00331 -2.06197 D2 0.07540 -0.00003 -0.00202 -0.00131 -0.00333 0.07207 D3 2.12003 -0.00002 -0.00210 -0.00119 -0.00329 2.11674 D4 1.07041 -0.00004 -0.00158 -0.00235 -0.00394 1.06648 D5 -3.07871 -0.00004 -0.00154 -0.00241 -0.00395 -3.08266 D6 -1.03408 -0.00003 -0.00162 -0.00229 -0.00391 -1.03799 D7 3.13396 -0.00002 0.00056 -0.00118 -0.00061 3.13335 D8 -0.01272 0.00000 0.00034 -0.00008 0.00025 -0.01247 D9 0.00531 -0.00001 0.00007 -0.00004 0.00003 0.00534 D10 -3.14138 0.00001 -0.00015 0.00106 0.00090 -3.14048 D11 3.14151 0.00000 -0.00003 0.00030 0.00027 -3.14141 D12 -1.00359 -0.00001 -0.00007 0.00021 0.00014 -1.00345 D13 1.01838 0.00001 0.00001 0.00046 0.00047 1.01885 D14 1.00343 0.00001 0.00000 0.00038 0.00039 1.00382 D15 3.14151 0.00000 -0.00003 0.00029 0.00026 -3.14141 D16 -1.11970 0.00002 0.00005 0.00054 0.00059 -1.11911 D17 -1.01854 -0.00001 -0.00008 0.00014 0.00006 -1.01848 D18 1.11954 -0.00002 -0.00012 0.00005 -0.00007 1.11947 D19 3.14151 0.00000 -0.00003 0.00030 0.00026 -3.14141 D20 2.05866 0.00003 0.00206 0.00124 0.00330 2.06197 D21 -1.07041 0.00004 0.00158 0.00235 0.00393 -1.06648 D22 -0.07540 0.00003 0.00202 0.00130 0.00332 -0.07207 D23 3.07871 0.00004 0.00154 0.00241 0.00395 3.08266 D24 -2.12003 0.00002 0.00210 0.00118 0.00328 -2.11675 D25 1.03408 0.00003 0.00162 0.00229 0.00391 1.03799 D26 -3.13397 0.00002 -0.00057 0.00118 0.00062 -3.13335 D27 0.01272 0.00000 -0.00034 0.00008 -0.00026 0.01247 D28 -0.00531 0.00001 -0.00007 0.00004 -0.00004 -0.00534 D29 3.14138 -0.00002 0.00016 -0.00107 -0.00091 3.14047 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005504 0.001800 NO RMS Displacement 0.001879 0.001200 NO Predicted change in Energy=-1.278581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884916 0.450926 -0.149502 2 6 0 -0.561262 -0.174073 -0.509155 3 6 0 0.561246 0.173875 0.509245 4 6 0 1.884960 -0.450917 0.149451 5 6 0 -3.004737 -0.224122 0.135233 6 6 0 3.004686 0.224304 -0.135246 7 1 0 -1.896967 1.541991 -0.115228 8 1 0 -0.669773 -1.265244 -0.575178 9 1 0 -0.240338 0.172958 -1.502662 10 1 0 0.669630 1.265050 0.575406 11 1 0 0.240407 -0.173327 1.502720 12 1 0 1.897139 -1.541975 0.115033 13 1 0 -3.930467 0.280377 0.395711 14 1 0 -3.037887 -1.311226 0.114410 15 1 0 3.930465 -0.280051 -0.395830 16 1 0 3.037706 1.311409 -0.114285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507327 0.000000 3 C 2.548414 1.555066 0.000000 4 C 3.887758 2.548412 1.507327 0.000000 5 C 1.338194 2.527510 3.607564 4.894974 0.000000 6 C 4.894872 3.607562 2.527511 1.338194 6.032198 7 H 1.091669 2.210014 2.881757 4.283072 2.099771 8 H 2.145464 1.098539 2.182302 2.777566 2.653427 9 H 2.147777 1.100218 2.165712 2.763257 3.237633 10 H 2.777408 2.182302 1.098539 2.145462 3.989030 11 H 2.763427 2.165713 1.100218 2.147777 3.521869 12 H 4.283174 2.881754 2.210012 1.091669 5.075976 13 H 2.123822 3.518074 4.494409 5.866398 1.085976 14 H 2.122304 2.795643 3.913461 4.997578 1.087809 15 H 5.866317 4.494407 3.518074 2.123822 6.955730 16 H 4.997388 3.913458 2.795645 2.122304 6.239490 6 7 8 9 10 6 C 0.000000 7 H 5.075718 0.000000 8 H 3.989228 3.098085 0.000000 9 H 3.521739 2.558054 1.764388 0.000000 10 H 2.653425 2.672283 3.085487 2.517752 0.000000 11 H 3.237635 3.182521 2.517612 3.063225 1.764389 12 H 2.099772 4.894805 2.672454 3.182255 3.098082 13 H 6.955674 2.447007 3.736803 4.151193 4.707734 14 H 6.239621 3.081441 2.466903 3.555841 4.538216 15 H 1.085976 6.112082 4.707968 4.338882 3.736801 16 H 1.087809 4.940058 4.538388 3.737544 2.466902 11 12 13 14 15 11 H 0.000000 12 H 2.558053 0.000000 13 H 4.339067 6.112343 0.000000 14 H 3.737571 4.940418 1.846356 0.000000 15 H 4.151194 2.447008 7.920535 7.062691 0.000000 16 H 3.555844 3.081441 7.062475 6.621431 1.846356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883617 0.445596 -0.178914 2 6 0 -0.561917 -0.205804 -0.496436 3 6 0 0.561910 0.205615 0.496528 4 6 0 1.883670 -0.445587 0.178851 5 6 0 -3.005340 -0.205755 0.150087 6 6 0 3.005300 0.205938 -0.150123 7 1 0 -1.892441 1.536562 -0.217101 8 1 0 -0.673664 -1.298626 -0.489909 9 1 0 -0.240261 0.073596 -1.510809 10 1 0 0.673531 1.298450 0.490139 11 1 0 0.240339 -0.073957 1.510880 12 1 0 1.892623 -1.536557 0.216895 13 1 0 -3.929502 0.317654 0.376608 14 1 0 -3.041702 -1.291743 0.201436 15 1 0 3.929512 -0.317333 -0.376760 16 1 0 3.041532 1.291936 -0.201335 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1512100 1.3289083 1.3090446 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0261426533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709079. SCF Done: E(RB+HF-LYP) = -234.559701594 A.U. after 12 cycles Convg = 0.6235D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007090 0.000032424 0.000043151 2 6 -0.000006155 -0.000041770 -0.000088246 3 6 0.000006568 0.000041872 0.000087540 4 6 -0.000007301 -0.000034044 -0.000041961 5 6 -0.000040959 -0.000019561 -0.000013667 6 6 0.000040581 0.000019438 0.000013759 7 1 0.000022365 -0.000002032 0.000008600 8 1 0.000006103 0.000010388 0.000035995 9 1 -0.000001689 -0.000022711 0.000006286 10 1 -0.000005761 -0.000010166 -0.000036678 11 1 0.000001012 0.000024226 -0.000006171 12 1 -0.000021846 0.000001867 -0.000008627 13 1 -0.000012709 -0.000006899 -0.000012579 14 1 -0.000004134 -0.000004102 -0.000008197 15 1 0.000012666 0.000006875 0.000012342 16 1 0.000004171 0.000004195 0.000008452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088246 RMS 0.000027234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056834 RMS 0.000017875 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.31D+00 RLast= 1.28D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00199 0.00230 0.00625 0.01610 0.01813 Eigenvalues --- 0.02991 0.02991 0.02994 0.03471 0.04030 Eigenvalues --- 0.04047 0.04878 0.05399 0.09190 0.09310 Eigenvalues --- 0.12831 0.13002 0.14946 0.15999 0.16000 Eigenvalues --- 0.16000 0.16040 0.16135 0.21419 0.21946 Eigenvalues --- 0.22000 0.22092 0.26945 0.30797 0.31285 Eigenvalues --- 0.33599 0.33899 0.34026 0.34030 0.34847 Eigenvalues --- 0.34935 0.35185 0.35277 0.35362 0.35465 Eigenvalues --- 0.59091 0.720291000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.51214536D-07. Quartic linear search produced a step of 0.26155. Iteration 1 RMS(Cart)= 0.00164501 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84844 0.00004 0.00009 0.00007 0.00016 2.84860 R2 2.52882 0.00006 -0.00001 0.00007 0.00005 2.52887 R3 2.06296 0.00000 -0.00001 0.00000 -0.00001 2.06295 R4 2.93865 0.00004 0.00001 0.00003 0.00004 2.93869 R5 2.07594 -0.00001 -0.00002 -0.00003 -0.00005 2.07589 R6 2.07911 -0.00001 -0.00002 0.00000 -0.00002 2.07909 R7 2.84844 0.00004 0.00009 0.00007 0.00016 2.84860 R8 2.07594 -0.00001 -0.00002 -0.00003 -0.00005 2.07589 R9 2.07911 -0.00001 -0.00002 0.00000 -0.00002 2.07909 R10 2.52882 0.00006 -0.00001 0.00006 0.00005 2.52887 R11 2.06296 0.00000 -0.00001 0.00000 -0.00001 2.06295 R12 2.05220 0.00001 0.00000 0.00001 0.00002 2.05221 R13 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 R14 2.05220 0.00001 0.00000 0.00001 0.00002 2.05221 R15 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A1 2.18517 0.00000 -0.00002 0.00003 0.00002 2.18519 A2 2.01706 -0.00002 -0.00007 -0.00009 -0.00016 2.01690 A3 2.08088 0.00002 0.00008 0.00007 0.00016 2.08104 A4 1.96584 -0.00001 -0.00002 -0.00001 -0.00003 1.96581 A5 1.91714 0.00000 -0.00003 -0.00005 -0.00008 1.91706 A6 1.91859 0.00001 -0.00005 0.00009 0.00004 1.91863 A7 1.91019 0.00000 0.00002 -0.00002 0.00000 1.91019 A8 1.88625 -0.00001 0.00003 -0.00002 0.00001 1.88626 A9 1.86277 0.00000 0.00005 0.00001 0.00006 1.86283 A10 1.96583 -0.00001 -0.00002 0.00000 -0.00002 1.96581 A11 1.91019 0.00000 0.00002 -0.00002 0.00000 1.91019 A12 1.88625 -0.00001 0.00003 -0.00003 0.00001 1.88625 A13 1.91714 0.00000 -0.00003 -0.00004 -0.00007 1.91706 A14 1.91859 0.00001 -0.00005 0.00009 0.00004 1.91863 A15 1.86277 0.00000 0.00005 0.00001 0.00005 1.86283 A16 2.18518 0.00000 -0.00002 0.00003 0.00001 2.18519 A17 2.01706 -0.00002 -0.00007 -0.00009 -0.00016 2.01690 A18 2.08088 0.00002 0.00008 0.00007 0.00015 2.08103 A19 2.12943 0.00001 0.00001 0.00007 0.00008 2.12950 A20 2.12416 0.00000 0.00000 -0.00003 -0.00003 2.12412 A21 2.02960 -0.00001 0.00000 -0.00004 -0.00005 2.02955 A22 2.12943 0.00001 0.00001 0.00007 0.00008 2.12950 A23 2.12416 0.00000 0.00000 -0.00003 -0.00003 2.12412 A24 2.02960 -0.00001 0.00000 -0.00004 -0.00005 2.02955 D1 -2.06197 -0.00003 -0.00087 -0.00217 -0.00304 -2.06501 D2 0.07207 -0.00003 -0.00087 -0.00225 -0.00312 0.06896 D3 2.11674 -0.00002 -0.00086 -0.00221 -0.00307 2.11368 D4 1.06648 -0.00002 -0.00103 -0.00108 -0.00211 1.06437 D5 -3.08266 -0.00002 -0.00103 -0.00115 -0.00219 -3.08485 D6 -1.03799 -0.00001 -0.00102 -0.00111 -0.00214 -1.04013 D7 3.13335 0.00001 -0.00016 0.00104 0.00088 3.13423 D8 -0.01247 0.00000 0.00007 0.00026 0.00033 -0.01214 D9 0.00534 0.00000 0.00001 -0.00009 -0.00008 0.00526 D10 -3.14048 -0.00001 0.00024 -0.00087 -0.00063 -3.14111 D11 -3.14141 0.00000 0.00007 -0.00083 -0.00076 3.14102 D12 -1.00345 -0.00001 0.00004 -0.00090 -0.00087 -1.00432 D13 1.01885 -0.00001 0.00012 -0.00092 -0.00080 1.01805 D14 1.00382 0.00001 0.00010 -0.00074 -0.00064 1.00318 D15 -3.14141 0.00000 0.00007 -0.00081 -0.00075 3.14103 D16 -1.11911 0.00000 0.00015 -0.00083 -0.00068 -1.11979 D17 -1.01848 0.00000 0.00002 -0.00073 -0.00072 -1.01920 D18 1.11947 0.00000 -0.00002 -0.00081 -0.00082 1.11865 D19 -3.14141 0.00000 0.00007 -0.00083 -0.00076 3.14102 D20 2.06197 0.00003 0.00086 0.00220 0.00306 2.06503 D21 -1.06648 0.00002 0.00103 0.00110 0.00213 -1.06435 D22 -0.07207 0.00003 0.00087 0.00226 0.00313 -0.06895 D23 3.08266 0.00002 0.00103 0.00117 0.00220 3.08486 D24 -2.11675 0.00002 0.00086 0.00222 0.00308 -2.11367 D25 1.03799 0.00001 0.00102 0.00113 0.00215 1.04014 D26 -3.13335 -0.00001 0.00016 -0.00103 -0.00087 -3.13422 D27 0.01247 0.00000 -0.00007 -0.00025 -0.00032 0.01215 D28 -0.00534 0.00000 -0.00001 0.00010 0.00009 -0.00525 D29 3.14047 0.00001 -0.00024 0.00088 0.00064 3.14111 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004595 0.001800 NO RMS Displacement 0.001645 0.001200 NO Predicted change in Energy=-6.799352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885277 0.450571 -0.148204 2 6 0 -0.561674 -0.174284 -0.508652 3 6 0 0.561670 0.174878 0.508439 4 6 0 1.885086 -0.450623 0.148427 5 6 0 -3.005474 -0.224585 0.134922 6 6 0 3.005577 0.223997 -0.134817 7 1 0 -1.896984 1.541599 -0.112804 8 1 0 -0.669932 -1.265518 -0.573620 9 1 0 -0.241797 0.172032 -1.502735 10 1 0 0.670323 1.266099 0.572975 11 1 0 0.241532 -0.170907 1.502622 12 1 0 1.896388 -1.541669 0.113465 13 1 0 -3.931340 0.279738 0.395297 14 1 0 -3.038932 -1.311644 0.112325 15 1 0 3.931286 -0.280779 -0.394868 16 1 0 3.039442 1.311052 -0.112647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507412 0.000000 3 C 2.548477 1.555085 0.000000 4 C 3.887902 2.548481 1.507412 0.000000 5 C 1.338222 2.527623 3.608823 4.895800 0.000000 6 C 4.896117 3.608831 2.527621 1.338221 6.033798 7 H 1.091665 2.209977 2.880771 4.282668 2.099887 8 H 2.145461 1.098514 2.182301 2.777323 2.653362 9 H 2.147875 1.100208 2.165731 2.763633 3.236841 10 H 2.777818 2.182301 1.098514 2.145467 3.990678 11 H 2.763110 2.165728 1.100207 2.147873 3.523710 12 H 4.282345 2.880771 2.209980 1.091665 5.075768 13 H 2.123900 3.518225 4.495657 5.867298 1.085985 14 H 2.122310 2.795713 3.915481 4.998862 1.087809 15 H 5.867548 4.495662 3.518224 2.123899 6.957189 16 H 4.999455 3.915493 2.795710 2.122309 6.241833 6 7 8 9 10 6 C 0.000000 7 H 5.076579 0.000000 8 H 3.990058 3.098050 0.000000 9 H 3.524108 2.558762 1.764399 0.000000 10 H 2.653367 2.671564 3.085458 2.517443 0.000000 11 H 3.236834 3.180492 2.517880 3.063232 1.764396 12 H 2.099886 4.893609 2.671019 3.181306 3.098056 13 H 6.957365 2.447256 3.736763 4.150524 4.709541 14 H 6.241423 3.081513 2.466741 3.554389 4.540433 15 H 1.085985 6.113047 4.708807 4.341317 3.736768 16 H 1.087809 4.941806 4.539897 3.741156 2.466744 11 12 13 14 15 11 H 0.000000 12 H 2.558768 0.000000 13 H 4.340750 6.112231 0.000000 14 H 3.741077 4.940678 1.846337 0.000000 15 H 4.150521 2.447255 7.922084 7.064267 0.000000 16 H 3.554378 3.081513 7.064943 6.623880 1.846337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883912 -0.444951 0.179173 2 6 0 -0.562328 0.207580 0.495255 3 6 0 0.562350 -0.208168 -0.494970 4 6 0 1.883747 0.444978 -0.179368 5 6 0 -3.006101 0.205376 -0.150380 6 6 0 3.006226 -0.204806 0.150265 7 1 0 -1.892263 -1.535824 0.219908 8 1 0 -0.673950 1.300350 0.483996 9 1 0 -0.241652 -0.067616 1.511075 10 1 0 0.674367 -1.300893 -0.483280 11 1 0 0.241415 0.066492 -1.510853 12 1 0 1.891692 1.535837 -0.220541 13 1 0 -3.930346 -0.318717 -0.375014 14 1 0 -3.042900 1.291258 -0.203612 15 1 0 3.930314 0.319717 0.374545 16 1 0 3.043432 -1.290653 0.203924 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1691681 1.3284080 1.3084249 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0132383564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709079. SCF Done: E(RB+HF-LYP) = -234.559702591 A.U. after 13 cycles Convg = 0.2627D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012913 0.000005598 -0.000027047 2 6 -0.000022803 -0.000013885 -0.000006374 3 6 0.000022050 0.000013593 0.000008393 4 6 -0.000012594 -0.000000782 0.000023105 5 6 -0.000016506 -0.000001271 -0.000038210 6 6 0.000017264 0.000001507 0.000037652 7 1 0.000008575 0.000000860 0.000029375 8 1 0.000006309 -0.000005628 0.000024432 9 1 -0.000006781 -0.000017096 -0.000003192 10 1 -0.000007644 0.000005109 -0.000022123 11 1 0.000008770 0.000012447 0.000002763 12 1 -0.000009868 -0.000000344 -0.000029027 13 1 0.000001416 -0.000002596 0.000000948 14 1 0.000001668 -0.000004675 0.000007636 15 1 -0.000001087 0.000002619 -0.000000156 16 1 -0.000001682 0.000004546 -0.000008175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038210 RMS 0.000014768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022070 RMS 0.000008565 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.47D+00 RLast= 9.63D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00201 0.00231 0.00625 0.01610 0.01853 Eigenvalues --- 0.02973 0.02991 0.02992 0.03652 0.04030 Eigenvalues --- 0.04072 0.04849 0.05400 0.09006 0.09310 Eigenvalues --- 0.12831 0.13008 0.14746 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16075 0.21316 0.21947 Eigenvalues --- 0.22001 0.22115 0.26699 0.31284 0.31370 Eigenvalues --- 0.33576 0.33899 0.34026 0.34055 0.34847 Eigenvalues --- 0.34936 0.35185 0.35299 0.35362 0.35417 Eigenvalues --- 0.59091 0.672911000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.71579821D-07. Quartic linear search produced a step of 0.17911. Iteration 1 RMS(Cart)= 0.00196835 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84860 -0.00001 0.00003 -0.00005 -0.00002 2.84858 R2 2.52887 0.00001 0.00001 0.00001 0.00002 2.52889 R3 2.06295 0.00000 0.00000 0.00002 0.00002 2.06296 R4 2.93869 0.00002 0.00001 -0.00009 -0.00008 2.93861 R5 2.07589 0.00000 -0.00001 0.00002 0.00001 2.07590 R6 2.07909 0.00000 0.00000 0.00002 0.00001 2.07911 R7 2.84860 -0.00001 0.00003 -0.00005 -0.00002 2.84857 R8 2.07589 0.00000 -0.00001 0.00002 0.00001 2.07590 R9 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R10 2.52887 0.00001 0.00001 0.00001 0.00002 2.52889 R11 2.06295 0.00000 0.00000 0.00002 0.00001 2.06296 R12 2.05221 0.00000 0.00000 -0.00001 0.00000 2.05221 R13 2.05566 0.00000 0.00000 0.00001 0.00001 2.05567 R14 2.05221 0.00000 0.00000 -0.00001 0.00000 2.05221 R15 2.05566 0.00000 0.00000 0.00001 0.00001 2.05567 A1 2.18519 0.00000 0.00000 -0.00001 -0.00001 2.18519 A2 2.01690 0.00000 -0.00003 0.00001 -0.00002 2.01688 A3 2.08104 0.00000 0.00003 -0.00001 0.00002 2.08106 A4 1.96581 0.00000 -0.00001 0.00004 0.00004 1.96585 A5 1.91706 0.00000 -0.00001 0.00003 0.00001 1.91707 A6 1.91863 0.00000 0.00001 -0.00009 -0.00008 1.91855 A7 1.91019 0.00000 0.00000 0.00003 0.00003 1.91021 A8 1.88626 0.00000 0.00000 0.00001 0.00001 1.88627 A9 1.86283 0.00000 0.00001 -0.00002 -0.00001 1.86282 A10 1.96581 0.00000 0.00000 0.00002 0.00002 1.96583 A11 1.91019 0.00000 0.00000 0.00003 0.00003 1.91022 A12 1.88625 0.00000 0.00000 0.00002 0.00002 1.88628 A13 1.91706 0.00000 -0.00001 0.00000 -0.00001 1.91705 A14 1.91863 0.00000 0.00001 -0.00007 -0.00007 1.91856 A15 1.86283 0.00000 0.00001 -0.00001 0.00000 1.86283 A16 2.18519 0.00000 0.00000 0.00000 0.00000 2.18519 A17 2.01690 0.00000 -0.00003 -0.00001 -0.00003 2.01686 A18 2.08103 0.00000 0.00003 0.00000 0.00003 2.08106 A19 2.12950 0.00000 0.00001 -0.00001 0.00000 2.12951 A20 2.12412 0.00000 -0.00001 0.00001 0.00001 2.12413 A21 2.02955 0.00000 -0.00001 0.00000 -0.00001 2.02954 A22 2.12950 0.00000 0.00001 -0.00001 0.00001 2.12951 A23 2.12412 0.00000 -0.00001 0.00001 0.00001 2.12413 A24 2.02955 0.00000 -0.00001 0.00000 -0.00001 2.02954 D1 -2.06501 -0.00001 -0.00054 -0.00181 -0.00236 -2.06737 D2 0.06896 -0.00002 -0.00056 -0.00173 -0.00228 0.06667 D3 2.11368 -0.00001 -0.00055 -0.00179 -0.00234 2.11134 D4 1.06437 -0.00002 -0.00038 -0.00231 -0.00269 1.06168 D5 -3.08485 -0.00002 -0.00039 -0.00222 -0.00261 -3.08746 D6 -1.04013 -0.00002 -0.00038 -0.00228 -0.00267 -1.04280 D7 3.13423 -0.00001 0.00016 -0.00037 -0.00021 3.13402 D8 -0.01214 0.00000 0.00006 0.00010 0.00016 -0.01198 D9 0.00526 0.00000 -0.00001 0.00014 0.00013 0.00539 D10 -3.14111 0.00001 -0.00011 0.00061 0.00050 -3.14060 D11 3.14102 0.00000 -0.00014 0.00232 0.00218 -3.13999 D12 -1.00432 0.00000 -0.00016 0.00236 0.00220 -1.00212 D13 1.01805 0.00000 -0.00014 0.00238 0.00224 1.02029 D14 1.00318 0.00000 -0.00011 0.00223 0.00212 1.00530 D15 3.14103 0.00000 -0.00013 0.00227 0.00214 -3.14002 D16 -1.11979 0.00000 -0.00012 0.00230 0.00217 -1.11761 D17 -1.01920 0.00000 -0.00013 0.00224 0.00211 -1.01708 D18 1.11865 0.00000 -0.00015 0.00228 0.00214 1.12079 D19 3.14102 0.00000 -0.00014 0.00230 0.00217 -3.14000 D20 2.06503 0.00001 0.00055 0.00176 0.00231 2.06733 D21 -1.06435 0.00002 0.00038 0.00223 0.00261 -1.06174 D22 -0.06895 0.00002 0.00056 0.00170 0.00226 -0.06669 D23 3.08486 0.00002 0.00039 0.00217 0.00257 3.08743 D24 -2.11367 0.00001 0.00055 0.00175 0.00230 -2.11136 D25 1.04014 0.00002 0.00039 0.00222 0.00261 1.04275 D26 -3.13422 0.00001 -0.00016 0.00032 0.00017 -3.13405 D27 0.01215 0.00000 -0.00006 -0.00013 -0.00019 0.01195 D28 -0.00525 0.00000 0.00002 -0.00017 -0.00015 -0.00540 D29 3.14111 -0.00001 0.00011 -0.00062 -0.00051 3.14060 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006936 0.001800 NO RMS Displacement 0.001968 0.001200 NO Predicted change in Energy=-4.232148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885052 0.450353 -0.148023 2 6 0 -0.561952 -0.175986 -0.507702 3 6 0 0.561914 0.174311 0.508358 4 6 0 1.885530 -0.450228 0.147457 5 6 0 -3.006247 -0.223548 0.134184 6 6 0 3.005911 0.225163 -0.134422 7 1 0 -1.895388 1.541385 -0.112077 8 1 0 -0.670911 -1.267273 -0.570702 9 1 0 -0.242210 0.168361 -1.502521 10 1 0 0.669774 1.265636 0.572562 11 1 0 0.242901 -0.171512 1.502899 12 1 0 1.896992 -1.541207 0.110293 13 1 0 -3.931645 0.281799 0.394226 14 1 0 -3.040942 -1.310572 0.111464 15 1 0 3.931744 -0.278924 -0.395363 16 1 0 3.039476 1.312196 -0.110508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507402 0.000000 3 C 2.548465 1.555044 0.000000 4 C 3.887883 2.548452 1.507400 0.000000 5 C 1.338231 2.527619 3.609718 4.897043 0.000000 6 C 4.896163 3.609696 2.527622 1.338231 6.034860 7 H 1.091673 2.209963 2.879612 4.281264 2.099914 8 H 2.145469 1.098521 2.182291 2.778256 2.653304 9 H 2.147815 1.100215 2.165706 2.762672 3.236092 10 H 2.776880 2.182291 1.098520 2.145453 3.990359 11 H 2.764135 2.165716 1.100216 2.147820 3.526053 12 H 4.282160 2.879610 2.209953 1.091672 5.077257 13 H 2.123909 3.518220 4.496293 5.868243 1.085983 14 H 2.122327 2.795719 3.917011 5.001161 1.087815 15 H 5.867549 4.496279 3.518222 2.123910 6.958391 16 H 4.999515 3.916980 2.795728 2.122328 6.242527 6 7 8 9 10 6 C 0.000000 7 H 5.075005 0.000000 8 H 3.992083 3.098104 0.000000 9 H 3.524942 2.559595 1.764402 0.000000 10 H 2.653291 2.669237 3.085469 2.518272 0.000000 11 H 3.236108 3.180322 2.517055 3.063232 1.764410 12 H 2.099917 4.892236 2.670752 3.178046 3.098085 13 H 6.957899 2.447293 3.736723 4.149993 4.708799 14 H 6.243667 3.081546 2.466632 3.553180 4.540801 15 H 1.085983 6.111403 4.710840 4.341401 3.736709 16 H 1.087815 4.940184 4.542292 3.743731 2.466626 11 12 13 14 15 11 H 0.000000 12 H 2.559576 0.000000 13 H 4.342980 6.113671 0.000000 14 H 3.743951 4.943317 1.846334 0.000000 15 H 4.150000 2.447298 7.922799 7.066790 0.000000 16 H 3.553211 3.081547 7.064913 6.625683 1.846333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883667 0.444423 -0.180160 2 6 0 -0.562673 -0.210582 -0.493534 3 6 0 0.562611 0.208949 0.494337 4 6 0 1.884128 -0.444351 0.179614 5 6 0 -3.006908 -0.203641 0.150298 6 6 0 3.006560 0.205226 -0.150625 7 1 0 -1.890531 1.535215 -0.223492 8 1 0 -0.675114 -1.303211 -0.477158 9 1 0 -0.242146 0.059636 -1.510745 10 1 0 0.673954 1.301707 0.479159 11 1 0 0.242809 -0.062764 1.511378 12 1 0 1.892116 -1.535182 0.221727 13 1 0 -3.930618 0.322192 0.373049 14 1 0 -3.045061 -1.289331 0.206534 15 1 0 3.930708 -0.319418 -0.374364 16 1 0 3.043582 1.291016 -0.205670 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1830256 1.3281145 1.3080343 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0083676791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709079. SCF Done: E(RB+HF-LYP) = -234.559703274 A.U. after 13 cycles Convg = 0.2055D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005044 -0.000012472 0.000020248 2 6 -0.000015470 -0.000005802 -0.000022340 3 6 0.000017522 0.000006921 0.000016117 4 6 -0.000005701 -0.000001115 -0.000008481 5 6 -0.000003365 0.000001558 -0.000017899 6 6 0.000001348 -0.000002147 0.000019702 7 1 0.000002703 -0.000004094 0.000004862 8 1 0.000006702 -0.000000138 0.000013287 9 1 -0.000004255 -0.000008772 -0.000005593 10 1 -0.000003188 0.000001575 -0.000019576 11 1 -0.000001267 0.000021761 0.000006765 12 1 0.000001020 0.000002513 -0.000006073 13 1 -0.000002110 -0.000000540 -0.000009426 14 1 0.000000514 0.000000359 -0.000001610 15 1 0.000001026 0.000000511 0.000006988 16 1 -0.000000522 -0.000000120 0.000003032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022340 RMS 0.000009492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015950 RMS 0.000006005 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.61D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00198 0.00248 0.00625 0.01610 0.01852 Eigenvalues --- 0.02986 0.02991 0.02998 0.03632 0.04033 Eigenvalues --- 0.04121 0.04825 0.05405 0.08894 0.09313 Eigenvalues --- 0.12833 0.13034 0.14886 0.15997 0.16000 Eigenvalues --- 0.16000 0.16008 0.16085 0.21234 0.21956 Eigenvalues --- 0.22009 0.22147 0.26497 0.31288 0.31909 Eigenvalues --- 0.33546 0.33900 0.34027 0.34077 0.34847 Eigenvalues --- 0.34944 0.35185 0.35311 0.35362 0.35403 Eigenvalues --- 0.59093 0.658561000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.05932763D-07. Quartic linear search produced a step of 0.11743. Iteration 1 RMS(Cart)= 0.00323358 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84858 0.00000 0.00000 -0.00001 -0.00001 2.84857 R2 2.52889 0.00000 0.00000 -0.00001 -0.00001 2.52888 R3 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R4 2.93861 0.00001 -0.00001 -0.00009 -0.00010 2.93851 R5 2.07590 0.00000 0.00000 0.00000 0.00000 2.07591 R6 2.07911 0.00000 0.00000 0.00004 0.00004 2.07915 R7 2.84857 0.00000 0.00000 0.00001 0.00001 2.84858 R8 2.07590 0.00000 0.00000 0.00001 0.00001 2.07591 R9 2.07911 0.00000 0.00000 0.00004 0.00004 2.07914 R10 2.52889 -0.00001 0.00000 -0.00002 -0.00002 2.52887 R11 2.06296 0.00000 0.00000 0.00001 0.00001 2.06297 R12 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R13 2.05567 0.00000 0.00000 -0.00001 0.00000 2.05567 R14 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R15 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A1 2.18519 0.00000 0.00000 0.00005 0.00005 2.18524 A2 2.01688 0.00000 0.00000 -0.00005 -0.00005 2.01683 A3 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A4 1.96585 -0.00001 0.00000 0.00005 0.00005 1.96590 A5 1.91707 0.00000 0.00000 -0.00009 -0.00009 1.91698 A6 1.91855 0.00000 -0.00001 -0.00004 -0.00005 1.91850 A7 1.91021 0.00000 0.00000 0.00003 0.00003 1.91025 A8 1.88627 0.00000 0.00000 0.00009 0.00009 1.88636 A9 1.86282 0.00000 0.00000 -0.00004 -0.00004 1.86278 A10 1.96583 0.00000 0.00000 0.00010 0.00010 1.96593 A11 1.91022 0.00000 0.00000 0.00002 0.00003 1.91024 A12 1.88628 0.00000 0.00000 0.00004 0.00005 1.88633 A13 1.91705 0.00000 0.00000 -0.00001 -0.00001 1.91704 A14 1.91856 0.00000 -0.00001 -0.00008 -0.00009 1.91848 A15 1.86283 0.00000 0.00000 -0.00009 -0.00009 1.86274 A16 2.18519 0.00000 0.00000 0.00002 0.00002 2.18522 A17 2.01686 0.00000 0.00000 0.00000 0.00000 2.01686 A18 2.08106 0.00000 0.00000 -0.00002 -0.00001 2.08105 A19 2.12951 0.00000 0.00000 0.00000 0.00000 2.12950 A20 2.12413 0.00000 0.00000 0.00000 0.00000 2.12414 A21 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 A22 2.12951 0.00000 0.00000 -0.00001 0.00000 2.12950 A23 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A24 2.02954 0.00000 0.00000 0.00001 0.00000 2.02954 D1 -2.06737 -0.00001 -0.00028 -0.00369 -0.00397 -2.07134 D2 0.06667 -0.00002 -0.00027 -0.00369 -0.00396 0.06271 D3 2.11134 -0.00001 -0.00027 -0.00382 -0.00409 2.10725 D4 1.06168 -0.00001 -0.00032 -0.00315 -0.00347 1.05821 D5 -3.08746 -0.00001 -0.00031 -0.00315 -0.00346 -3.09092 D6 -1.04280 -0.00001 -0.00031 -0.00327 -0.00359 -1.04638 D7 3.13402 0.00001 -0.00002 0.00054 0.00051 3.13453 D8 -0.01198 0.00000 0.00002 0.00049 0.00051 -0.01147 D9 0.00539 0.00000 0.00002 -0.00002 -0.00001 0.00538 D10 -3.14060 0.00000 0.00006 -0.00007 -0.00001 -3.14062 D11 -3.13999 -0.00001 0.00026 -0.00387 -0.00362 3.13958 D12 -1.00212 0.00000 0.00026 -0.00380 -0.00355 -1.00566 D13 1.02029 -0.00001 0.00026 -0.00387 -0.00361 1.01668 D14 1.00530 0.00000 0.00025 -0.00381 -0.00356 1.00174 D15 -3.14002 0.00000 0.00025 -0.00374 -0.00349 3.13968 D16 -1.11761 0.00000 0.00026 -0.00381 -0.00355 -1.12117 D17 -1.01708 0.00000 0.00025 -0.00383 -0.00358 -1.02067 D18 1.12079 0.00000 0.00025 -0.00376 -0.00351 1.11727 D19 -3.14000 -0.00001 0.00025 -0.00383 -0.00358 3.13961 D20 2.06733 0.00001 0.00027 0.00383 0.00410 2.07143 D21 -1.06174 0.00001 0.00031 0.00337 0.00367 -1.05806 D22 -0.06669 0.00002 0.00027 0.00374 0.00400 -0.06268 D23 3.08743 0.00001 0.00030 0.00328 0.00358 3.09101 D24 -2.11136 0.00001 0.00027 0.00390 0.00417 -2.10719 D25 1.04275 0.00001 0.00031 0.00344 0.00374 1.04649 D26 -3.13405 0.00000 0.00002 -0.00039 -0.00037 -3.13442 D27 0.01195 0.00000 -0.00002 -0.00039 -0.00042 0.01154 D28 -0.00540 0.00000 -0.00002 0.00009 0.00007 -0.00534 D29 3.14060 0.00001 -0.00006 0.00008 0.00002 3.14063 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.011191 0.001800 NO RMS Displacement 0.003232 0.001200 NO Predicted change in Energy=-3.852524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885841 0.449703 -0.146090 2 6 0 -0.562442 -0.174971 -0.507538 3 6 0 0.562454 0.177035 0.506708 4 6 0 1.885226 -0.449878 0.146820 5 6 0 -3.006862 -0.225464 0.133745 6 6 0 3.007262 0.223453 -0.133356 7 1 0 -1.896668 1.540628 -0.107126 8 1 0 -0.670140 -1.266411 -0.570079 9 1 0 -0.244712 0.169478 -1.502990 10 1 0 0.671486 1.268428 0.567782 11 1 0 0.243802 -0.165590 1.502493 12 1 0 1.894663 -1.540869 0.109306 13 1 0 -3.932593 0.278760 0.394780 14 1 0 -3.041078 -1.312433 0.107988 15 1 0 3.932453 -0.282323 -0.393302 16 1 0 3.042884 1.310410 -0.109017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507397 0.000000 3 C 2.548459 1.554991 0.000000 4 C 3.887929 2.548497 1.507404 0.000000 5 C 1.338224 2.527643 3.611250 4.897250 0.000000 6 C 4.898348 3.611308 2.527632 1.338222 6.036767 7 H 1.091674 2.209924 2.878100 4.281276 2.099912 8 H 2.145401 1.098522 2.182269 2.776790 2.653151 9 H 2.147792 1.100238 2.165747 2.764436 3.234866 10 H 2.778461 2.182267 1.098524 2.145449 3.993788 11 H 2.762570 2.165720 1.100236 2.147776 3.527587 12 H 4.280166 2.878114 2.209956 1.091676 5.075021 13 H 2.123901 3.518233 4.497592 5.868511 1.085983 14 H 2.122322 2.795770 3.919559 5.001398 1.087813 15 H 5.869371 4.497628 3.518226 2.123898 6.959533 16 H 5.003451 3.919637 2.795744 2.122319 6.246380 6 7 8 9 10 6 C 0.000000 7 H 5.077811 0.000000 8 H 3.991705 3.098090 0.000000 9 H 3.529043 2.560751 1.764395 0.000000 10 H 2.653190 2.669271 3.085465 2.516983 0.000000 11 H 3.234821 3.175479 2.518462 3.063306 1.764372 12 H 2.099903 4.890465 2.667415 3.178318 3.098146 13 H 6.960142 2.447287 3.736591 4.148969 4.712422 14 H 6.244967 3.081542 2.466423 3.551194 4.544820 15 H 1.085983 6.114220 4.709940 4.345599 3.736631 16 H 1.087813 4.944914 4.543031 3.748756 2.466444 11 12 13 14 15 11 H 0.000000 12 H 2.560801 0.000000 13 H 4.343588 6.111421 0.000000 14 H 3.748377 4.941025 1.846332 0.000000 15 H 4.148953 2.447272 7.924319 7.067005 0.000000 16 H 3.551112 3.081536 7.069328 6.628800 1.846334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884353 -0.443422 0.180258 2 6 0 -0.563167 0.211718 0.492516 3 6 0 0.563234 -0.213734 -0.491460 4 6 0 1.883787 0.443516 -0.180928 5 6 0 -3.007529 0.204372 -0.150928 6 6 0 3.007972 -0.202419 0.150454 7 1 0 -1.891525 -1.534131 0.225597 8 1 0 -0.674528 1.304362 0.470635 9 1 0 -0.244617 -0.053818 1.511604 10 1 0 0.675929 -1.306213 -0.468119 11 1 0 0.243769 0.049954 -1.510738 12 1 0 1.889569 1.534173 -0.227719 13 1 0 -3.931486 -0.321594 -0.372339 14 1 0 -3.045383 1.289967 -0.209133 15 1 0 3.931382 0.325009 0.370661 16 1 0 3.047230 -1.287887 0.210072 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2077832 1.3275539 1.3073083 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9982342277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709079. SCF Done: E(RB+HF-LYP) = -234.559704065 A.U. after 13 cycles Convg = 0.1990D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003041 0.000008888 -0.000010584 2 6 -0.000008658 -0.000006377 -0.000000555 3 6 0.000005956 0.000000977 0.000012829 4 6 -0.000005175 0.000011638 -0.000008586 5 6 0.000000081 -0.000001032 -0.000007072 6 6 0.000004312 0.000002856 0.000003439 7 1 -0.000003777 -0.000000526 0.000000084 8 1 0.000002928 -0.000003426 0.000010603 9 1 0.000005579 -0.000016401 -0.000001589 10 1 -0.000003803 0.000000403 -0.000004952 11 1 0.000000347 -0.000000342 0.000001722 12 1 -0.000003132 0.000003832 0.000002216 13 1 0.000000143 -0.000000273 -0.000004828 14 1 0.000000319 -0.000000780 -0.000001763 15 1 0.000002127 0.000000309 0.000009907 16 1 -0.000000288 0.000000252 -0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016401 RMS 0.000005582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009406 RMS 0.000003719 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Trust test= 2.06D+00 RLast= 1.70D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00202 0.00257 0.00626 0.01611 0.01848 Eigenvalues --- 0.02983 0.02991 0.02999 0.03635 0.04043 Eigenvalues --- 0.04113 0.04860 0.05411 0.08786 0.09316 Eigenvalues --- 0.12838 0.13043 0.15030 0.15974 0.16000 Eigenvalues --- 0.16000 0.16016 0.16093 0.21058 0.21963 Eigenvalues --- 0.22029 0.22142 0.26227 0.31293 0.32029 Eigenvalues --- 0.33546 0.33901 0.34027 0.34076 0.34848 Eigenvalues --- 0.34937 0.35185 0.35279 0.35362 0.35409 Eigenvalues --- 0.59096 0.655991000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.97271010D-07. Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00182523 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84857 0.00000 0.00000 0.00000 0.00000 2.84857 R2 2.52888 0.00000 0.00000 -0.00001 -0.00001 2.52887 R3 2.06296 0.00000 0.00000 0.00001 0.00001 2.06297 R4 2.93851 0.00000 0.00000 -0.00006 -0.00006 2.93844 R5 2.07591 0.00000 0.00000 0.00001 0.00001 2.07591 R6 2.07915 0.00000 0.00000 0.00002 0.00002 2.07917 R7 2.84858 -0.00001 0.00000 -0.00002 -0.00002 2.84856 R8 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 R9 2.07914 0.00000 0.00000 0.00003 0.00003 2.07917 R10 2.52887 0.00000 0.00000 0.00000 0.00000 2.52888 R11 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R12 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R13 2.05567 0.00000 0.00000 0.00000 0.00000 2.05566 R14 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R15 2.05567 0.00000 0.00000 -0.00001 -0.00001 2.05566 A1 2.18524 0.00000 0.00000 0.00001 0.00001 2.18525 A2 2.01683 0.00001 0.00000 0.00002 0.00002 2.01685 A3 2.08106 0.00000 0.00000 -0.00004 -0.00004 2.08102 A4 1.96590 0.00000 0.00000 0.00007 0.00007 1.96596 A5 1.91698 0.00000 0.00000 0.00003 0.00003 1.91702 A6 1.91850 0.00000 0.00000 -0.00004 -0.00004 1.91847 A7 1.91025 0.00000 0.00000 0.00001 0.00001 1.91025 A8 1.88636 0.00000 0.00000 -0.00001 -0.00001 1.88635 A9 1.86278 0.00000 0.00000 -0.00007 -0.00007 1.86270 A10 1.96593 -0.00001 0.00000 0.00001 0.00001 1.96594 A11 1.91024 0.00000 0.00000 0.00001 0.00001 1.91025 A12 1.88633 0.00000 0.00000 0.00005 0.00005 1.88638 A13 1.91704 0.00000 0.00000 -0.00007 -0.00007 1.91697 A14 1.91848 0.00001 0.00000 0.00002 0.00002 1.91849 A15 1.86274 0.00000 0.00000 -0.00002 -0.00002 1.86273 A16 2.18522 0.00001 0.00000 0.00005 0.00005 2.18527 A17 2.01686 -0.00001 0.00000 -0.00004 -0.00004 2.01682 A18 2.08105 0.00000 0.00000 -0.00001 -0.00001 2.08103 A19 2.12950 0.00000 0.00000 -0.00001 -0.00001 2.12949 A20 2.12414 0.00000 0.00000 0.00000 0.00000 2.12414 A21 2.02954 0.00000 0.00000 0.00001 0.00001 2.02954 A22 2.12950 0.00000 0.00000 -0.00001 -0.00001 2.12949 A23 2.12413 0.00000 0.00000 0.00001 0.00001 2.12414 A24 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 D1 -2.07134 0.00000 0.00000 -0.00210 -0.00210 -2.07344 D2 0.06271 0.00000 0.00000 -0.00202 -0.00202 0.06069 D3 2.10725 0.00000 0.00000 -0.00211 -0.00212 2.10513 D4 1.05821 -0.00001 0.00000 -0.00196 -0.00196 1.05625 D5 -3.09092 0.00000 0.00000 -0.00189 -0.00189 -3.09280 D6 -1.04638 0.00000 0.00000 -0.00198 -0.00198 -1.04836 D7 3.13453 0.00000 0.00000 0.00016 0.00016 3.13469 D8 -0.01147 0.00000 0.00000 0.00013 0.00013 -0.01134 D9 0.00538 0.00000 0.00000 0.00002 0.00002 0.00540 D10 -3.14062 0.00000 0.00000 -0.00002 -0.00002 -3.14063 D11 3.13958 0.00001 0.00000 0.00221 0.00221 -3.14139 D12 -1.00566 0.00000 0.00000 0.00213 0.00213 -1.00353 D13 1.01668 0.00001 0.00000 0.00215 0.00215 1.01882 D14 1.00174 0.00000 0.00000 0.00212 0.00212 1.00385 D15 3.13968 0.00000 0.00000 0.00204 0.00204 -3.14147 D16 -1.12117 0.00000 0.00000 0.00205 0.00205 -1.11912 D17 -1.02067 0.00001 0.00000 0.00220 0.00220 -1.01846 D18 1.11727 0.00000 0.00000 0.00213 0.00213 1.11940 D19 3.13961 0.00001 0.00000 0.00214 0.00214 -3.14143 D20 2.07143 0.00000 0.00000 0.00199 0.00199 2.07342 D21 -1.05806 0.00000 0.00000 0.00172 0.00172 -1.05634 D22 -0.06268 0.00001 0.00000 0.00202 0.00202 -0.06066 D23 3.09101 0.00000 0.00000 0.00175 0.00175 3.09276 D24 -2.10719 0.00000 0.00000 0.00207 0.00207 -2.10512 D25 1.04649 0.00000 0.00000 0.00180 0.00181 1.04830 D26 -3.13442 0.00000 0.00000 -0.00038 -0.00038 -3.13480 D27 0.01154 0.00000 0.00000 -0.00026 -0.00026 0.01128 D28 -0.00534 0.00000 0.00000 -0.00011 -0.00011 -0.00544 D29 3.14063 0.00000 0.00000 0.00001 0.00001 3.14064 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006336 0.001800 NO RMS Displacement 0.001825 0.001200 NO Predicted change in Energy=-9.869205D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885640 0.449533 -0.145824 2 6 0 -0.562716 -0.176539 -0.506600 3 6 0 0.562701 0.176342 0.506715 4 6 0 1.885671 -0.449518 0.145768 5 6 0 -3.007594 -0.224426 0.133161 6 6 0 3.007533 0.224599 -0.133216 7 1 0 -1.895328 1.540467 -0.106735 8 1 0 -0.671084 -1.268012 -0.567443 9 1 0 -0.245061 0.166125 -1.502704 10 1 0 0.670984 1.267816 0.567653 11 1 0 0.245138 -0.166465 1.502803 12 1 0 1.895482 -1.540446 0.106612 13 1 0 -3.932948 0.280800 0.393594 14 1 0 -3.042999 -1.311351 0.107245 15 1 0 3.932951 -0.280495 -0.393680 16 1 0 3.042807 1.311527 -0.107226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507400 0.000000 3 C 2.548492 1.554958 0.000000 4 C 3.887943 2.548469 1.507393 0.000000 5 C 1.338220 2.527650 3.612085 4.898455 0.000000 6 C 4.898356 3.612063 2.527656 1.338223 6.037742 7 H 1.091677 2.209945 2.877336 4.280158 2.099888 8 H 2.145430 1.098526 2.182247 2.777696 2.653148 9 H 2.147776 1.100249 2.165721 2.763421 3.234219 10 H 2.777582 2.182246 1.098524 2.145388 3.993432 11 H 2.763628 2.165740 1.100252 2.147793 3.529807 12 H 4.280259 2.877326 2.209921 1.091675 5.076688 13 H 2.123891 3.518234 4.498285 5.869506 1.085983 14 H 2.122319 2.795785 3.920954 5.003601 1.087811 15 H 5.869444 4.498286 3.518238 2.123895 6.960737 16 H 5.003410 3.920923 2.795800 2.122322 6.246942 6 7 8 9 10 6 C 0.000000 7 H 5.076441 0.000000 8 H 3.993578 3.098158 0.000000 9 H 3.529630 2.561430 1.764358 0.000000 10 H 2.653107 2.667414 3.085452 2.517785 0.000000 11 H 3.234241 3.175819 2.517695 3.063329 1.764373 12 H 2.099896 4.889558 2.667551 3.175564 3.098111 13 H 6.960672 2.447240 3.736598 4.148446 4.711760 14 H 6.247072 3.081526 2.466387 3.550117 4.545080 15 H 1.085983 6.112861 4.711955 4.345709 3.736557 16 H 1.087810 4.943439 4.545196 3.750917 2.466357 11 12 13 14 15 11 H 0.000000 12 H 2.561408 0.000000 13 H 4.345894 6.113092 0.000000 14 H 3.751025 4.943792 1.846334 0.000000 15 H 4.148447 2.447254 7.925100 7.069475 0.000000 16 H 3.550157 3.081531 7.069256 6.630424 1.846333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884132 0.443000 -0.180987 2 6 0 -0.563481 -0.214322 -0.490926 3 6 0 0.563480 0.214138 0.491050 4 6 0 1.884177 -0.442987 0.180923 5 6 0 -3.008292 -0.202779 0.150775 6 6 0 3.008246 0.202951 -0.150850 7 1 0 -1.890072 1.533615 -0.228764 8 1 0 -0.675606 -1.306798 -0.464784 9 1 0 -0.244992 0.046961 -1.511143 10 1 0 0.675520 1.306623 0.465002 11 1 0 0.245081 -0.047288 1.511262 12 1 0 1.890239 -1.533602 0.228633 13 1 0 -3.931823 0.324735 0.370271 14 1 0 -3.047428 -1.288195 0.211367 15 1 0 3.931841 -0.324434 -0.370388 16 1 0 3.047250 1.288376 -0.211370 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2205656 1.3272690 1.3069389 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9931764957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709079. SCF Done: E(RB+HF-LYP) = -234.559704380 A.U. after 13 cycles Convg = 0.1958D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002443 -0.000001699 -0.000001778 2 6 -0.000000785 -0.000002215 -0.000007109 3 6 -0.000000314 0.000008341 0.000000973 4 6 0.000002809 -0.000004325 0.000009736 5 6 -0.000002499 -0.000003731 -0.000003544 6 6 -0.000000602 0.000001512 0.000006269 7 1 0.000001964 -0.000002008 -0.000006957 8 1 -0.000000773 -0.000001475 0.000004672 9 1 0.000002154 -0.000002500 0.000000216 10 1 -0.000003361 0.000003606 -0.000002625 11 1 -0.000000592 0.000004249 -0.000002916 12 1 0.000001265 -0.000000171 0.000005491 13 1 -0.000000533 -0.000000811 -0.000006040 14 1 0.000000467 -0.000001517 0.000002095 15 1 -0.000001050 0.000000784 0.000002578 16 1 -0.000000593 0.000001960 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009736 RMS 0.000003459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003860 RMS 0.000001616 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 Trust test= 3.19D+00 RLast= 9.33D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00208 0.00264 0.00626 0.01615 0.01855 Eigenvalues --- 0.02986 0.02991 0.03013 0.03671 0.04061 Eigenvalues --- 0.04109 0.04879 0.05416 0.08667 0.09319 Eigenvalues --- 0.12852 0.13043 0.15164 0.15951 0.16000 Eigenvalues --- 0.16000 0.16034 0.16100 0.21010 0.21964 Eigenvalues --- 0.22052 0.22144 0.26027 0.31312 0.31971 Eigenvalues --- 0.33556 0.33907 0.34029 0.34079 0.34851 Eigenvalues --- 0.34937 0.35185 0.35271 0.35362 0.35413 Eigenvalues --- 0.59110 0.657051000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.01314. Iteration 1 RMS(Cart)= 0.00003587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84857 0.00000 0.00000 -0.00001 -0.00001 2.84856 R2 2.52887 0.00000 0.00000 0.00001 0.00001 2.52888 R3 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R4 2.93844 0.00000 0.00000 0.00001 0.00001 2.93845 R5 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 R6 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 R7 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R8 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 R9 2.07917 0.00000 0.00000 -0.00001 -0.00001 2.07916 R10 2.52888 0.00000 0.00000 0.00000 0.00000 2.52887 R11 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R12 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R13 2.05566 0.00000 0.00000 0.00000 0.00000 2.05567 R14 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R15 2.05566 0.00000 0.00000 0.00000 0.00000 2.05567 A1 2.18525 0.00000 0.00000 0.00000 0.00000 2.18525 A2 2.01685 0.00000 0.00000 -0.00002 -0.00002 2.01683 A3 2.08102 0.00000 0.00000 0.00002 0.00002 2.08104 A4 1.96596 0.00000 0.00000 -0.00002 -0.00003 1.96594 A5 1.91702 0.00000 0.00000 -0.00002 -0.00002 1.91699 A6 1.91847 0.00000 0.00000 0.00002 0.00002 1.91849 A7 1.91025 0.00000 0.00000 0.00000 0.00000 1.91025 A8 1.88635 0.00000 0.00000 0.00000 0.00000 1.88636 A9 1.86270 0.00000 0.00000 0.00003 0.00003 1.86273 A10 1.96594 0.00000 0.00000 0.00000 0.00000 1.96594 A11 1.91025 0.00000 0.00000 0.00000 0.00000 1.91025 A12 1.88638 0.00000 0.00000 -0.00002 -0.00002 1.88636 A13 1.91697 0.00000 0.00000 0.00004 0.00004 1.91701 A14 1.91849 0.00000 0.00000 -0.00002 -0.00002 1.91847 A15 1.86273 0.00000 0.00000 0.00001 0.00001 1.86273 A16 2.18527 0.00000 0.00000 -0.00001 -0.00001 2.18525 A17 2.01682 0.00000 0.00000 0.00001 0.00001 2.01684 A18 2.08103 0.00000 0.00000 0.00000 0.00000 2.08104 A19 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A20 2.12414 0.00000 0.00000 0.00000 0.00000 2.12414 A21 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 A22 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A23 2.12414 0.00000 0.00000 0.00000 0.00000 2.12414 A24 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 D1 -2.07344 0.00000 0.00003 -0.00004 -0.00002 -2.07346 D2 0.06069 0.00000 0.00003 -0.00008 -0.00005 0.06064 D3 2.10513 0.00000 0.00003 -0.00005 -0.00002 2.10512 D4 1.05625 0.00000 0.00003 -0.00003 0.00000 1.05624 D5 -3.09280 0.00000 0.00002 -0.00006 -0.00004 -3.09284 D6 -1.04836 0.00000 0.00003 -0.00003 -0.00001 -1.04837 D7 3.13469 0.00000 0.00000 0.00003 0.00003 3.13472 D8 -0.01134 0.00000 0.00000 0.00005 0.00005 -0.01130 D9 0.00540 0.00000 0.00000 0.00002 0.00002 0.00542 D10 -3.14063 0.00000 0.00000 0.00004 0.00004 -3.14060 D11 -3.14139 0.00000 -0.00003 -0.00001 -0.00004 -3.14144 D12 -1.00353 0.00000 -0.00003 0.00003 0.00000 -1.00353 D13 1.01882 0.00000 -0.00003 0.00003 0.00000 1.01882 D14 1.00385 0.00000 -0.00003 0.00003 0.00000 1.00386 D15 -3.14147 0.00000 -0.00003 0.00008 0.00005 -3.14142 D16 -1.11912 0.00000 -0.00003 0.00008 0.00005 -1.11907 D17 -1.01846 0.00000 -0.00003 0.00000 -0.00003 -1.01850 D18 1.11940 0.00000 -0.00003 0.00004 0.00001 1.11942 D19 -3.14143 0.00000 -0.00003 0.00004 0.00001 -3.14142 D20 2.07342 0.00000 -0.00003 0.00006 0.00003 2.07345 D21 -1.05634 0.00000 -0.00002 0.00015 0.00012 -1.05622 D22 -0.06066 0.00000 -0.00003 0.00003 0.00000 -0.06066 D23 3.09276 0.00000 -0.00002 0.00012 0.00010 3.09286 D24 -2.10512 0.00000 -0.00003 0.00001 -0.00001 -2.10514 D25 1.04830 0.00000 -0.00002 0.00011 0.00008 1.04838 D26 -3.13480 0.00000 0.00000 0.00012 0.00013 -3.13467 D27 0.01128 0.00000 0.00000 0.00003 0.00003 0.01131 D28 -0.00544 0.00000 0.00000 0.00003 0.00003 -0.00541 D29 3.14064 0.00000 0.00000 -0.00006 -0.00006 3.14058 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-9.677217D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3382 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.555 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0985 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1002 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0985 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1003 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3382 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,13) 1.086 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,15) 1.086 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.2058 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.557 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.2339 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6415 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.837 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.9201 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.4494 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.0801 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.7251 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6403 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.4494 -DE/DX = 0.0 ! ! A12 A(2,3,11) 108.0814 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.8343 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.9217 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.7264 -DE/DX = 0.0 ! ! A16 A(3,4,6) 125.2066 -DE/DX = 0.0 ! ! A17 A(3,4,12) 115.5556 -DE/DX = 0.0 ! ! A18 A(6,4,12) 119.2345 -DE/DX = 0.0 ! ! A19 A(1,5,13) 122.011 -DE/DX = 0.0 ! ! A20 A(1,5,14) 121.7042 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.2843 -DE/DX = 0.0 ! ! A22 A(4,6,15) 122.0111 -DE/DX = 0.0 ! ! A23 A(4,6,16) 121.7043 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2842 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -118.7996 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 3.4771 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 120.6152 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 60.5185 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -177.2047 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) -60.0666 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) 179.6046 -DE/DX = 0.0 ! ! D8 D(2,1,5,14) -0.6499 -DE/DX = 0.0 ! ! D9 D(7,1,5,13) 0.3095 -DE/DX = 0.0 ! ! D10 D(7,1,5,14) -179.945 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -179.9887 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -57.498 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) 58.3742 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 57.5164 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) -179.993 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) -64.1207 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -58.3537 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) 64.137 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -179.9908 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 118.7982 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) -60.5238 -DE/DX = 0.0 ! ! D22 D(10,3,4,6) -3.4758 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) 177.2021 -DE/DX = 0.0 ! ! D24 D(11,3,4,6) -120.6148 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) 60.0632 -DE/DX = 0.0 ! ! D26 D(3,4,6,15) -179.6109 -DE/DX = 0.0 ! ! D27 D(3,4,6,16) 0.6463 -DE/DX = 0.0 ! ! D28 D(12,4,6,15) -0.3117 -DE/DX = 0.0 ! ! D29 D(12,4,6,16) 179.9454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885640 0.449533 -0.145824 2 6 0 -0.562716 -0.176539 -0.506600 3 6 0 0.562701 0.176342 0.506715 4 6 0 1.885671 -0.449518 0.145768 5 6 0 -3.007594 -0.224426 0.133161 6 6 0 3.007533 0.224599 -0.133216 7 1 0 -1.895328 1.540467 -0.106735 8 1 0 -0.671084 -1.268012 -0.567443 9 1 0 -0.245061 0.166125 -1.502704 10 1 0 0.670984 1.267816 0.567653 11 1 0 0.245138 -0.166465 1.502803 12 1 0 1.895482 -1.540446 0.106612 13 1 0 -3.932948 0.280800 0.393594 14 1 0 -3.042999 -1.311351 0.107245 15 1 0 3.932951 -0.280495 -0.393680 16 1 0 3.042807 1.311527 -0.107226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507400 0.000000 3 C 2.548492 1.554958 0.000000 4 C 3.887943 2.548469 1.507393 0.000000 5 C 1.338220 2.527650 3.612085 4.898455 0.000000 6 C 4.898356 3.612063 2.527656 1.338223 6.037742 7 H 1.091677 2.209945 2.877336 4.280158 2.099888 8 H 2.145430 1.098526 2.182247 2.777696 2.653148 9 H 2.147776 1.100249 2.165721 2.763421 3.234219 10 H 2.777582 2.182246 1.098524 2.145388 3.993432 11 H 2.763628 2.165740 1.100252 2.147793 3.529807 12 H 4.280259 2.877326 2.209921 1.091675 5.076688 13 H 2.123891 3.518234 4.498285 5.869506 1.085983 14 H 2.122319 2.795785 3.920954 5.003601 1.087811 15 H 5.869444 4.498286 3.518238 2.123895 6.960737 16 H 5.003410 3.920923 2.795800 2.122322 6.246942 6 7 8 9 10 6 C 0.000000 7 H 5.076441 0.000000 8 H 3.993578 3.098158 0.000000 9 H 3.529630 2.561430 1.764358 0.000000 10 H 2.653107 2.667414 3.085452 2.517785 0.000000 11 H 3.234241 3.175819 2.517695 3.063329 1.764373 12 H 2.099896 4.889558 2.667551 3.175564 3.098111 13 H 6.960672 2.447240 3.736598 4.148446 4.711760 14 H 6.247072 3.081526 2.466387 3.550117 4.545080 15 H 1.085983 6.112861 4.711955 4.345709 3.736557 16 H 1.087810 4.943439 4.545196 3.750917 2.466357 11 12 13 14 15 11 H 0.000000 12 H 2.561408 0.000000 13 H 4.345894 6.113092 0.000000 14 H 3.751025 4.943792 1.846334 0.000000 15 H 4.148447 2.447254 7.925100 7.069475 0.000000 16 H 3.550157 3.081531 7.069256 6.630424 1.846333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884132 0.443000 -0.180987 2 6 0 -0.563481 -0.214322 -0.490926 3 6 0 0.563480 0.214138 0.491050 4 6 0 1.884177 -0.442987 0.180923 5 6 0 -3.008292 -0.202779 0.150775 6 6 0 3.008246 0.202951 -0.150850 7 1 0 -1.890072 1.533615 -0.228764 8 1 0 -0.675606 -1.306798 -0.464784 9 1 0 -0.244992 0.046961 -1.511143 10 1 0 0.675520 1.306623 0.465002 11 1 0 0.245081 -0.047288 1.511262 12 1 0 1.890239 -1.533602 0.228633 13 1 0 -3.931823 0.324735 0.370271 14 1 0 -3.047428 -1.288195 0.211367 15 1 0 3.931841 -0.324434 -0.370388 16 1 0 3.047250 1.288376 -0.211370 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2205656 1.3272690 1.3069389 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18546 -10.18544 -10.18322 -10.18312 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.81135 -0.77187 -0.71271 -0.63346 Alpha occ. eigenvalues -- -0.55830 -0.54957 -0.47721 -0.46110 -0.44231 Alpha occ. eigenvalues -- -0.40365 -0.40282 -0.38154 -0.35140 -0.33864 Alpha occ. eigenvalues -- -0.32996 -0.26066 -0.24746 Alpha virt. eigenvalues -- 0.01854 0.02598 0.10949 0.11310 0.12772 Alpha virt. eigenvalues -- 0.14644 0.15078 0.15755 0.18698 0.18720 Alpha virt. eigenvalues -- 0.19159 0.20511 0.24128 0.29705 0.31278 Alpha virt. eigenvalues -- 0.37513 0.37801 0.51111 0.53617 0.54641 Alpha virt. eigenvalues -- 0.55113 0.56898 0.59167 0.62531 0.62966 Alpha virt. eigenvalues -- 0.66084 0.67257 0.70885 0.71123 0.71903 Alpha virt. eigenvalues -- 0.76219 0.79258 0.81435 0.85460 0.87026 Alpha virt. eigenvalues -- 0.90302 0.90668 0.94144 0.95229 0.96391 Alpha virt. eigenvalues -- 0.96972 0.99074 1.00341 1.03518 1.14081 Alpha virt. eigenvalues -- 1.22037 1.23456 1.36521 1.37184 1.41501 Alpha virt. eigenvalues -- 1.61960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860357 0.346899 -0.043409 0.004858 0.648063 -0.000072 2 C 0.346899 5.139045 0.303377 -0.043414 -0.038238 -0.001160 3 C -0.043409 0.303377 5.139049 0.346893 -0.001159 -0.038238 4 C 0.004858 -0.043414 0.346893 4.860366 -0.000072 0.648067 5 C 0.648063 -0.038238 -0.001159 -0.000072 4.999698 0.000000 6 C -0.000072 -0.001160 -0.038238 0.648067 0.000000 4.999693 7 H 0.370667 -0.053854 -0.002137 0.000060 -0.045456 0.000001 8 H -0.044668 0.374511 -0.041863 -0.001586 -0.005177 0.000086 9 H -0.036523 0.366612 -0.046757 0.000636 0.000854 0.001682 10 H -0.001587 -0.041868 0.374516 -0.044675 0.000086 -0.005177 11 H 0.000636 -0.046750 0.366611 -0.036520 0.001681 0.000854 12 H 0.000060 -0.002136 -0.053857 0.370666 0.000001 -0.045455 13 H -0.026327 0.004761 -0.000107 0.000002 0.365959 0.000000 14 H -0.040180 -0.011378 0.000190 -0.000004 0.374871 0.000000 15 H 0.000002 -0.000107 0.004761 -0.026327 0.000000 0.365960 16 H -0.000004 0.000190 -0.011378 -0.040180 0.000000 0.374870 7 8 9 10 11 12 1 C 0.370667 -0.044668 -0.036523 -0.001587 0.000636 0.000060 2 C -0.053854 0.374511 0.366612 -0.041868 -0.046750 -0.002136 3 C -0.002137 -0.041863 -0.046757 0.374516 0.366611 -0.053857 4 C 0.000060 -0.001586 0.000636 -0.044675 -0.036520 0.370666 5 C -0.045456 -0.005177 0.000854 0.000086 0.001681 0.000001 6 C 0.000001 0.000086 0.001682 -0.005177 0.000854 -0.045455 7 H 0.608986 0.005020 -0.002137 0.003892 -0.000237 0.000004 8 H 0.005020 0.608858 -0.036556 0.005278 -0.004792 0.003890 9 H -0.002137 -0.036556 0.606935 -0.004789 0.006208 -0.000237 10 H 0.003892 0.005278 -0.004789 0.608858 -0.036553 0.005021 11 H -0.000237 -0.004792 0.006208 -0.036553 0.606929 -0.002137 12 H 0.000004 0.003890 -0.000237 0.005021 -0.002137 0.608989 13 H -0.007372 0.000114 -0.000208 0.000008 -0.000053 0.000000 14 H 0.005557 0.006152 0.000182 0.000016 0.000071 -0.000001 15 H 0.000000 0.000008 -0.000053 0.000114 -0.000208 -0.007372 16 H -0.000001 0.000016 0.000071 0.006153 0.000182 0.005557 13 14 15 16 1 C -0.026327 -0.040180 0.000002 -0.000004 2 C 0.004761 -0.011378 -0.000107 0.000190 3 C -0.000107 0.000190 0.004761 -0.011378 4 C 0.000002 -0.000004 -0.026327 -0.040180 5 C 0.365959 0.374871 0.000000 0.000000 6 C 0.000000 0.000000 0.365960 0.374870 7 H -0.007372 0.005557 0.000000 -0.000001 8 H 0.000114 0.006152 0.000008 0.000016 9 H -0.000208 0.000182 -0.000053 0.000071 10 H 0.000008 0.000016 0.000114 0.006153 11 H -0.000053 0.000071 -0.000208 0.000182 12 H 0.000000 -0.000001 -0.007372 0.005557 13 H 0.581267 -0.041585 0.000000 0.000000 14 H -0.041585 0.585076 0.000000 0.000000 15 H 0.000000 0.000000 0.581264 -0.041585 16 H 0.000000 0.000000 -0.041585 0.585076 Mulliken atomic charges: 1 1 C -0.038768 2 C -0.296489 3 C -0.296493 4 C -0.038767 5 C -0.301110 6 C -0.301111 7 H 0.117007 8 H 0.130708 9 H 0.144080 10 H 0.130709 11 H 0.144079 12 H 0.117006 13 H 0.123542 14 H 0.121033 15 H 0.123543 16 H 0.121033 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078239 2 C -0.021702 3 C -0.021706 4 C 0.078239 5 C -0.056535 6 C -0.056535 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 931.2197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5756 YY= -35.9995 ZZ= -40.7611 XY= -0.1832 XZ= -1.1418 YZ= -0.4158 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1302 YY= 2.4459 ZZ= -2.3157 XY= -0.1832 XZ= -1.1418 YZ= -0.4158 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.0002 ZZZ= 0.0005 XYY= -0.0002 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0002 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5263 YYYY= -100.9643 ZZZZ= -84.2621 XXXY= -7.5576 XXXZ= -27.8629 YYYX= 1.1504 YYYZ= -1.0194 ZZZX= 0.2696 ZZZY= -0.8133 XXYY= -188.7809 XXZZ= -218.0874 YYZZ= -33.5350 XXYZ= -0.3968 YYXZ= -0.4892 ZZXY= -0.0230 N-N= 2.109931764957D+02 E-N=-9.647258250080D+02 KE= 2.331486943858D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C6H10|PCUSER|15-Feb-2011|0||# opt rb3ly p/6-31g geom=connectivity||[No Title]||0,1|C,-1.8856399402,0.449532967 7,-0.1458237239|C,-0.5627157207,-0.1765392213,-0.5065997299|C,0.562700 6632,0.1763415362,0.5067152926|C,1.8856705089,-0.4495183893,0.14576767 21|C,-3.007593645,-0.224425978,0.1331611804|C,3.0075327126,0.224599417 ,-0.1332157414|H,-1.8953282102,1.5404668844,-0.1067346658|H,-0.6710842 523,-1.2680122775,-0.5674434279|H,-0.2450612885,0.1661254904,-1.502703 8016|H,0.6709838086,1.2678158922,0.5676533214|H,0.2451375667,-0.166465 3757,1.5028033531|H,1.8954815698,-1.5404463679,0.1066115345|H,-3.93294 80981,0.2807996706,0.3935937815|H,-3.0429994035,-1.3113514377,0.107245 0419|H,3.9329507112,-0.2804947407,-0.3936796658|H,3.0428070174,1.31152 69295,-0.1072264212||Version=IA32W-G03RevE.01|State=1-A|HF=-234.559704 4|RMSD=1.958e-009|RMSF=3.459e-006|Thermal=0.|Dipole=0.0000157,-0.00001 69,0.0000269|PG=C01 [X(C6H10)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 5 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 19:35:05 2011.