Entering Link 1 = C:\G09W\l1.exe PID= 2540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 23-Mar-2010 ****************************************** %chk=C:\Documents and Settings\pb307\Desktop\Comp Labs\Module 3\Cope\Opt reactan ts\Anti\react anti 4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 -1.8653 -0.6134 -0.00001 C -0.35273 -0.68152 0.00001 C 0.35273 0.68152 0.00001 C 1.8653 0.6134 -0.00001 C 2.6115 -0.47119 0. C -2.68223 -1.09956 -0.91074 H -2.28298 -0.1051 0.85241 H -0.03681 -1.24826 -0.87177 H -0.03682 -1.24827 0.87179 H 0.03682 1.24827 0.8718 H 0.03681 1.24827 -0.87176 H 2.34918 1.57534 -0.00004 H 3.68303 -0.40769 0.00001 H 2.19996 -1.4616 0.00001 H -3.74623 -0.99601 -0.81394 H -2.33858 -1.61709 -1.78501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 estimate D2E/DX2 ! ! R2 R(1,6) 1.3165 estimate D2E/DX2 ! ! R3 R(1,7) 1.0768 estimate D2E/DX2 ! ! R4 R(2,3) 1.5348 estimate D2E/DX2 ! ! R5 R(2,8) 1.0867 estimate D2E/DX2 ! ! R6 R(2,9) 1.0867 estimate D2E/DX2 ! ! R7 R(3,4) 1.5141 estimate D2E/DX2 ! ! R8 R(3,10) 1.0867 estimate D2E/DX2 ! ! R9 R(3,11) 1.0867 estimate D2E/DX2 ! ! R10 R(4,5) 1.3165 estimate D2E/DX2 ! ! R11 R(4,12) 1.0768 estimate D2E/DX2 ! ! R12 R(5,13) 1.0734 estimate D2E/DX2 ! ! R13 R(5,14) 1.0725 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0725 estimate D2E/DX2 ! ! A1 A(2,1,6) 127.1068 estimate D2E/DX2 ! ! A2 A(2,1,7) 114.1253 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.768 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.7862 estimate D2E/DX2 ! ! A5 A(1,2,8) 108.292 estimate D2E/DX2 ! ! A6 A(1,2,9) 108.2931 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.2401 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.2404 estimate D2E/DX2 ! ! A9 A(8,2,9) 106.6808 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.7862 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.2404 estimate D2E/DX2 ! ! A12 A(2,3,11) 109.2401 estimate D2E/DX2 ! ! A13 A(4,3,10) 108.2932 estimate D2E/DX2 ! ! A14 A(4,3,11) 108.292 estimate D2E/DX2 ! ! A15 A(10,3,11) 106.6808 estimate D2E/DX2 ! ! A16 A(3,4,5) 127.1068 estimate D2E/DX2 ! ! A17 A(3,4,12) 114.1253 estimate D2E/DX2 ! ! A18 A(5,4,12) 118.768 estimate D2E/DX2 ! ! A19 A(4,5,13) 121.1369 estimate D2E/DX2 ! ! A20 A(4,5,14) 122.9073 estimate D2E/DX2 ! ! A21 A(13,5,14) 115.9558 estimate D2E/DX2 ! ! A22 A(1,6,15) 121.1369 estimate D2E/DX2 ! ! A23 A(1,6,16) 122.9073 estimate D2E/DX2 ! ! A24 A(15,6,16) 115.9558 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 119.84 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -2.4989 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -117.8198 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.1596 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 177.5014 estimate D2E/DX2 ! ! D6 D(7,1,2,9) 62.1806 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -179.998 estimate D2E/DX2 ! ! D8 D(2,1,6,16) 0.0015 estimate D2E/DX2 ! ! D9 D(7,1,6,15) 0.0016 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -179.9989 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -179.9979 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 58.1753 estimate D2E/DX2 ! ! D13 D(1,2,3,11) -58.1728 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -58.1728 estimate D2E/DX2 ! ! D15 D(8,2,3,10) -179.9996 estimate D2E/DX2 ! ! D16 D(8,2,3,11) 63.6522 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 58.1754 estimate D2E/DX2 ! ! D18 D(9,2,3,10) -63.6514 estimate D2E/DX2 ! ! D19 D(9,2,3,11) -179.9996 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -0.0021 estimate D2E/DX2 ! ! D21 D(2,3,4,12) 179.9984 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 122.3382 estimate D2E/DX2 ! ! D23 D(10,3,4,12) -57.6614 estimate D2E/DX2 ! ! D24 D(11,3,4,5) -122.341 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 57.6594 estimate D2E/DX2 ! ! D26 D(3,4,5,13) -179.998 estimate D2E/DX2 ! ! D27 D(3,4,5,14) 0.0016 estimate D2E/DX2 ! ! D28 D(12,4,5,13) 0.0016 estimate D2E/DX2 ! ! D29 D(12,4,5,14) -179.9989 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.865299 -0.613400 -0.000012 2 6 0 -0.352734 -0.681519 0.000011 3 6 0 0.352734 0.681519 0.000015 4 6 0 1.865299 0.613400 -0.000013 5 6 0 2.611504 -0.471190 -0.000001 6 6 0 -2.682229 -1.099563 -0.910742 7 1 0 -2.282985 -0.105098 0.852415 8 1 0 -0.036814 -1.248261 -0.871768 9 1 0 -0.036819 -1.248270 0.871793 10 1 0 0.036822 1.248265 0.871800 11 1 0 0.036812 1.248266 -0.871761 12 1 0 2.349184 1.575336 -0.000039 13 1 0 3.683029 -0.407693 0.000009 14 1 0 2.199956 -1.461600 0.000006 15 1 0 -3.746232 -0.996012 -0.813936 16 1 0 -2.338578 -1.617095 -1.785013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514099 0.000000 3 C 2.568363 1.534782 0.000000 4 C 3.927137 2.568363 1.514098 0.000000 5 C 4.479061 2.971690 2.535898 1.316495 0.000000 6 C 1.316495 2.535898 3.634932 4.944056 5.408133 7 H 1.076784 2.187400 2.879647 4.295478 4.981632 8 H 2.122820 1.086739 2.153091 2.800674 2.894374 9 H 2.122838 1.086744 2.153099 2.800700 2.894390 10 H 2.800700 2.153099 1.086744 2.122839 3.216451 11 H 2.800675 2.153092 1.086739 2.122820 3.216447 12 H 4.748941 3.520476 2.187400 1.076784 2.063270 13 H 5.552141 4.045042 3.503890 2.084891 1.073405 14 H 4.152800 2.669224 2.829344 2.101814 1.072513 15 H 2.084891 3.503890 4.503127 5.894232 6.431076 16 H 2.101814 2.829344 3.963976 5.082708 5.385413 6 7 8 9 10 6 C 0.000000 7 H 2.063270 0.000000 8 H 2.649877 3.053672 0.000000 9 H 3.193389 2.520412 1.743561 0.000000 10 H 4.010361 2.685790 3.045997 2.497621 0.000000 11 H 3.592632 3.191525 2.497612 3.045997 1.743561 12 H 5.770579 5.000752 3.798104 3.798138 2.492809 13 H 6.467199 6.034193 3.912005 3.912014 4.098420 14 H 4.979585 4.760615 2.410113 2.410122 3.575269 15 H 1.073405 2.389884 3.718435 4.082286 4.710624 16 H 1.072513 3.040600 2.503631 3.534507 4.572905 11 12 13 14 15 11 H 0.000000 12 H 2.492777 0.000000 13 H 4.098424 2.389884 0.000000 14 H 3.575268 3.040600 1.819403 0.000000 15 H 4.399040 6.665460 7.496836 6.019670 0.000000 16 H 3.832336 5.945827 6.395991 4.879422 1.819403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851104 0.148461 0.357343 2 6 0 -0.399814 -0.274699 0.272575 3 6 0 0.577363 0.848897 -0.099195 4 6 0 2.028647 0.425726 -0.184013 5 6 0 2.518356 -0.778378 0.024501 6 6 0 -2.856563 -0.315402 -0.354726 7 1 0 -2.044427 0.913417 1.090100 8 1 0 -0.320018 -1.075060 -0.458217 9 1 0 -0.111275 -0.697639 1.231157 10 1 0 0.497576 1.649262 0.631601 11 1 0 0.288817 1.271836 -1.057770 12 1 0 2.704711 1.221991 -0.445475 13 1 0 3.570531 -0.972316 -0.062174 14 1 0 1.906266 -1.618766 0.287897 15 1 0 -3.853893 0.055916 -0.214534 16 1 0 -2.739595 -1.076272 -1.101504 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4658422 1.5222137 1.4230744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6834416525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689898661 A.U. after 12 cycles Convg = 0.2835D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17478 -11.17360 -11.17055 -11.16723 -11.15826 Alpha occ. eigenvalues -- -11.15655 -1.09948 -1.05198 -0.97587 -0.87940 Alpha occ. eigenvalues -- -0.76306 -0.74026 -0.65589 -0.64175 -0.60240 Alpha occ. eigenvalues -- -0.59659 -0.56609 -0.50858 -0.50442 -0.48012 Alpha occ. eigenvalues -- -0.46400 -0.36418 -0.36116 Alpha virt. eigenvalues -- 0.18979 0.19448 0.27752 0.29545 0.30322 Alpha virt. eigenvalues -- 0.31732 0.33150 0.34580 0.36683 0.37732 Alpha virt. eigenvalues -- 0.38552 0.40484 0.42773 0.51710 0.52395 Alpha virt. eigenvalues -- 0.60629 0.61299 0.86976 0.89606 0.92687 Alpha virt. eigenvalues -- 0.96655 0.97938 0.99221 1.03224 1.07178 Alpha virt. eigenvalues -- 1.07563 1.10153 1.11971 1.12648 1.13293 Alpha virt. eigenvalues -- 1.17596 1.20734 1.29213 1.33203 1.33707 Alpha virt. eigenvalues -- 1.36206 1.39005 1.39875 1.41262 1.43702 Alpha virt. eigenvalues -- 1.44820 1.50868 1.61214 1.62491 1.67124 Alpha virt. eigenvalues -- 1.73237 1.76179 1.99770 2.06880 2.21935 Alpha virt. eigenvalues -- 2.62681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.241756 0.279571 -0.072422 0.003410 0.000001 0.551706 2 C 0.279571 5.441301 0.243538 -0.067936 -0.005354 -0.071848 3 C -0.072422 0.243538 5.444590 0.272169 -0.070080 0.000918 4 C 0.003410 -0.067936 0.272169 5.242312 0.546242 -0.000028 5 C 0.000001 -0.005354 -0.070080 0.546242 5.208585 0.000001 6 C 0.551706 -0.071848 0.000918 -0.000028 0.000001 5.190859 7 H 0.397954 -0.043628 -0.000103 -0.000040 -0.000001 -0.044074 8 H -0.051477 0.389829 -0.043996 -0.000524 0.000927 0.001581 9 H -0.048756 0.385558 -0.049425 0.000230 0.000868 0.000508 10 H -0.000196 -0.045429 0.384064 -0.049085 0.001065 0.000123 11 H 0.000212 -0.043246 0.382289 -0.047837 0.000955 0.000561 12 H -0.000031 0.002304 -0.041898 0.404221 -0.044538 0.000000 13 H 0.000000 0.000052 0.002523 -0.051237 0.397327 0.000000 14 H 0.000028 0.000921 -0.002949 -0.050773 0.398724 0.000000 15 H -0.052557 0.002543 -0.000059 0.000000 0.000000 0.396704 16 H -0.052357 -0.001509 0.000025 -0.000002 0.000000 0.397700 7 8 9 10 11 12 1 C 0.397954 -0.051477 -0.048756 -0.000196 0.000212 -0.000031 2 C -0.043628 0.389829 0.385558 -0.045429 -0.043246 0.002304 3 C -0.000103 -0.043996 -0.049425 0.384064 0.382289 -0.041898 4 C -0.000040 -0.000524 0.000230 -0.049085 -0.047837 0.404221 5 C -0.000001 0.000927 0.000868 0.001065 0.000955 -0.044538 6 C -0.044074 0.001581 0.000508 0.000123 0.000561 0.000000 7 H 0.469699 0.002519 -0.000526 0.001589 0.000170 0.000000 8 H 0.002519 0.502430 -0.025820 0.003261 -0.002097 0.000001 9 H -0.000526 -0.025820 0.509008 -0.002216 0.003378 -0.000011 10 H 0.001589 0.003261 -0.002216 0.515045 -0.027498 -0.000776 11 H 0.000170 -0.002097 0.003378 -0.027498 0.503286 -0.000739 12 H 0.000000 0.000001 -0.000011 -0.000776 -0.000739 0.461141 13 H 0.000000 -0.000016 -0.000017 -0.000052 -0.000050 -0.002735 14 H 0.000000 0.000501 0.000544 0.000054 0.000057 0.002223 15 H -0.002463 0.000046 -0.000066 0.000000 -0.000007 0.000000 16 H 0.002389 0.002213 0.000054 0.000003 0.000034 0.000000 13 14 15 16 1 C 0.000000 0.000028 -0.052557 -0.052357 2 C 0.000052 0.000921 0.002543 -0.001509 3 C 0.002523 -0.002949 -0.000059 0.000025 4 C -0.051237 -0.050773 0.000000 -0.000002 5 C 0.397327 0.398724 0.000000 0.000000 6 C 0.000000 0.000000 0.396704 0.397700 7 H 0.000000 0.000000 -0.002463 0.002389 8 H -0.000016 0.000501 0.000046 0.002213 9 H -0.000017 0.000544 -0.000066 0.000054 10 H -0.000052 0.000054 0.000000 0.000003 11 H -0.000050 0.000057 -0.000007 0.000034 12 H -0.002735 0.002223 0.000000 0.000000 13 H 0.464879 -0.022171 0.000000 0.000000 14 H -0.022171 0.463363 0.000000 0.000000 15 H 0.000000 0.000000 0.467232 -0.022084 16 H 0.000000 0.000000 -0.022084 0.467215 Mulliken atomic charges: 1 1 C -0.196842 2 C -0.466666 3 C -0.449184 4 C -0.201123 5 C -0.434722 6 C -0.424711 7 H 0.216515 8 H 0.220620 9 H 0.226689 10 H 0.220048 11 H 0.230531 12 H 0.220838 13 H 0.211497 14 H 0.209479 15 H 0.210710 16 H 0.206319 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019673 2 C -0.019357 3 C 0.001395 4 C 0.019715 5 C -0.013746 6 C -0.007681 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 862.9807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0653 Y= 0.2832 Z= 0.0374 Tot= 0.2930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1700 YY= -37.9241 ZZ= -40.5369 XY= -0.0386 XZ= -0.0395 YZ= 0.8056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7070 YY= 0.9529 ZZ= -1.6599 XY= -0.0386 XZ= -0.0395 YZ= 0.8056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0402 YYY= -0.0751 ZZZ= 0.5466 XYY= 3.8772 XXY= 1.6573 XXZ= -3.7190 XZZ= -3.3508 YZZ= 0.7486 YYZ= -0.0249 XYZ= -5.3102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -903.3313 YYYY= -147.0521 ZZZZ= -78.3460 XXXY= -10.5514 XXXZ= 0.3450 YYYX= -0.1665 YYYZ= 1.7733 ZZZX= 0.8136 ZZZY= 1.2648 XXYY= -184.1381 XXZZ= -188.9981 YYZZ= -35.8479 XXYZ= 6.1756 YYXZ= 1.3223 ZZXY= 2.3256 N-N= 2.146834416525D+02 E-N=-9.675055050734D+02 KE= 2.312711668410D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001560917 0.009404053 0.005167710 2 6 -0.001377738 -0.015720112 -0.008060150 3 6 -0.002870924 0.003098754 0.000112670 4 6 0.000190071 -0.000185430 0.000574229 5 6 -0.000228819 -0.000114423 0.000019561 6 6 0.002110348 0.000491644 0.000363959 7 1 -0.001408850 0.000370075 0.000562375 8 1 0.001156828 0.001010769 0.000556081 9 1 0.000424585 0.001412382 0.000946978 10 1 -0.000419725 0.000996587 0.000280376 11 1 -0.000913228 -0.000125398 0.000233218 12 1 -0.000148000 0.000055928 -0.000051885 13 1 -0.000004380 0.000059931 -0.000038958 14 1 -0.000045394 0.000023835 -0.000000554 15 1 -0.000081525 -0.000407840 0.000208570 16 1 0.002055833 -0.000370755 -0.000874178 ------------------------------------------------------------------- Cartesian Forces: Max 0.015720112 RMS 0.003130582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012664259 RMS 0.002397941 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00306 0.00579 0.00579 0.01676 0.01676 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03841 Eigenvalues --- 0.03841 0.05319 0.05319 0.09706 0.09706 Eigenvalues --- 0.13056 0.13056 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.28986 0.30942 0.30942 Eigenvalues --- 0.35192 0.35192 0.35192 0.35192 0.36386 Eigenvalues --- 0.36386 0.36803 0.36803 0.36914 0.36914 Eigenvalues --- 0.62813 0.628131000.000001000.000001000.00000 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=-1.98927245D-03 EMin= 3.05845405D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03896169 RMS(Int)= 0.00057719 Iteration 2 RMS(Cart)= 0.00113483 RMS(Int)= 0.00019567 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00019567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86123 -0.00381 0.00000 -0.01222 -0.01222 2.84901 R2 2.48781 -0.00222 0.00000 -0.00352 -0.00352 2.48429 R3 2.03483 0.00117 0.00000 0.00319 0.00319 2.03802 R4 2.90032 0.00134 0.00000 0.00460 0.00460 2.90492 R5 2.05364 -0.00064 0.00000 -0.00180 -0.00180 2.05184 R6 2.05365 0.00015 0.00000 0.00041 0.00041 2.05406 R7 2.86123 -0.00023 0.00000 -0.00074 -0.00074 2.86050 R8 2.05365 0.00087 0.00000 0.00245 0.00245 2.05610 R9 2.05364 0.00001 0.00000 0.00004 0.00004 2.05368 R10 2.48781 -0.00013 0.00000 -0.00021 -0.00021 2.48760 R11 2.03483 -0.00002 0.00000 -0.00005 -0.00005 2.03478 R12 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R13 2.02676 0.00000 0.00000 -0.00001 -0.00001 2.02674 R14 2.02844 0.00006 0.00000 0.00016 0.00016 2.02860 R15 2.02675 0.00155 0.00000 0.00418 0.00418 2.03093 A1 2.21843 -0.00869 0.00000 -0.03913 -0.03914 2.17929 A2 1.99186 0.00540 0.00000 0.02609 0.02608 2.01794 A3 2.07289 0.00329 0.00000 0.01305 0.01304 2.08593 A4 2.00340 -0.01266 0.00000 -0.06290 -0.06313 1.94026 A5 1.89005 0.00534 0.00000 0.03336 0.03332 1.92338 A6 1.89007 0.00412 0.00000 0.01010 0.00902 1.89909 A7 1.90660 0.00261 0.00000 0.01117 0.01167 1.91827 A8 1.90661 0.00236 0.00000 -0.00299 -0.00348 1.90312 A9 1.86193 -0.00105 0.00000 0.01688 0.01651 1.87844 A10 2.00340 -0.00034 0.00000 -0.00039 -0.00039 2.00301 A11 1.90661 0.00050 0.00000 0.00303 0.00303 1.90964 A12 1.90660 -0.00061 0.00000 -0.00544 -0.00544 1.90116 A13 1.89007 -0.00010 0.00000 0.00026 0.00026 1.89033 A14 1.89005 0.00088 0.00000 0.00755 0.00755 1.89760 A15 1.86193 -0.00034 0.00000 -0.00538 -0.00538 1.85655 A16 2.21843 -0.00029 0.00000 -0.00131 -0.00131 2.21712 A17 1.99186 -0.00001 0.00000 -0.00033 -0.00033 1.99153 A18 2.07289 0.00031 0.00000 0.00164 0.00164 2.07453 A19 2.11424 -0.00005 0.00000 -0.00029 -0.00029 2.11395 A20 2.14514 -0.00003 0.00000 -0.00018 -0.00018 2.14496 A21 2.02381 0.00008 0.00000 0.00046 0.00046 2.02427 A22 2.11424 0.00115 0.00000 0.00709 0.00708 2.12132 A23 2.14514 -0.00224 0.00000 -0.01380 -0.01381 2.13133 A24 2.02381 0.00109 0.00000 0.00671 0.00670 2.03052 D1 2.09160 0.00037 0.00000 0.00201 0.00176 2.09337 D2 -0.04361 0.00160 0.00000 0.00531 0.00571 -0.03791 D3 -2.05634 -0.00211 0.00000 -0.03722 -0.03735 -2.09370 D4 -1.04998 0.00026 0.00000 -0.00433 -0.00459 -1.05458 D5 3.09798 0.00148 0.00000 -0.00103 -0.00065 3.09734 D6 1.08526 -0.00223 0.00000 -0.04357 -0.04371 1.04154 D7 -3.14156 -0.00046 0.00000 -0.01508 -0.01507 3.12655 D8 0.00003 -0.00023 0.00000 -0.00817 -0.00816 -0.00813 D9 0.00003 -0.00034 0.00000 -0.00848 -0.00849 -0.00846 D10 -3.14157 -0.00010 0.00000 -0.00156 -0.00157 3.14004 D11 -3.14156 -0.00083 0.00000 -0.03226 -0.03207 3.10956 D12 1.01535 -0.00085 0.00000 -0.03463 -0.03445 0.98090 D13 -1.01531 -0.00038 0.00000 -0.02683 -0.02664 -1.04195 D14 -1.01531 -0.00070 0.00000 -0.02414 -0.02408 -1.03939 D15 -3.14159 -0.00073 0.00000 -0.02651 -0.02646 3.11514 D16 1.11094 -0.00026 0.00000 -0.01871 -0.01866 1.09228 D17 1.01535 0.00084 0.00000 0.00071 0.00048 1.01583 D18 -1.11093 0.00082 0.00000 -0.00166 -0.00190 -1.11283 D19 -3.14159 0.00129 0.00000 0.00614 0.00591 -3.13568 D20 -0.00004 -0.00023 0.00000 -0.00217 -0.00217 -0.00221 D21 3.14156 -0.00026 0.00000 -0.00422 -0.00422 3.13735 D22 2.13520 0.00012 0.00000 0.00169 0.00169 2.13689 D23 -1.00638 0.00008 0.00000 -0.00035 -0.00035 -1.00674 D24 -2.13525 0.00013 0.00000 -0.00056 -0.00056 -2.13581 D25 1.00635 0.00009 0.00000 -0.00260 -0.00260 1.00374 D26 -3.14156 -0.00005 0.00000 -0.00206 -0.00206 3.13957 D27 0.00003 -0.00002 0.00000 -0.00105 -0.00105 -0.00102 D28 0.00003 -0.00001 0.00000 0.00007 0.00007 0.00010 D29 -3.14157 0.00002 0.00000 0.00108 0.00108 -3.14049 Item Value Threshold Converged? Maximum Force 0.012664 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.097559 0.001800 NO RMS Displacement 0.039257 0.001200 NO Predicted change in Energy=-1.008782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848141 -0.595639 0.020294 2 6 0 -0.346754 -0.728654 -0.012864 3 6 0 0.332776 0.650210 -0.015286 4 6 0 1.845945 0.611396 -0.003837 5 6 0 2.611458 -0.459428 0.009970 6 6 0 -2.664019 -1.057417 -0.901311 7 1 0 -2.252086 -0.083788 0.879327 8 1 0 -0.039634 -1.293742 -0.887670 9 1 0 -0.024384 -1.281319 0.865843 10 1 0 -0.001070 1.219447 0.849785 11 1 0 0.004602 1.203415 -0.891248 12 1 0 2.310838 1.582607 -0.009818 13 1 0 3.681625 -0.376309 0.015361 14 1 0 2.217629 -1.456993 0.015596 15 1 0 -3.728201 -0.944386 -0.816914 16 1 0 -2.306934 -1.572316 -1.774465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507632 0.000000 3 C 2.511933 1.537216 0.000000 4 C 3.886358 2.569775 1.513709 0.000000 5 C 4.461690 2.970526 2.534625 1.316383 0.000000 6 C 1.314630 2.503425 3.561153 4.891847 5.386899 7 H 1.078471 2.200487 2.832066 4.249366 4.954890 8 H 2.140664 1.085787 2.163029 2.822431 2.920637 9 H 2.123958 1.086963 2.152849 2.799437 2.890621 10 H 2.719239 2.158415 1.088040 2.123643 3.217018 11 H 2.738641 2.151255 1.086759 2.128034 3.220705 12 H 4.694973 3.522036 2.186807 1.076760 2.064139 13 H 5.534116 4.043858 3.502780 2.084623 1.073404 14 H 4.156012 2.665961 2.827354 2.101609 1.072506 15 H 2.087384 3.482416 4.435864 5.844027 6.411724 16 H 2.094171 2.767184 3.873294 5.014990 5.349141 6 7 8 9 10 6 C 0.000000 7 H 2.070825 0.000000 8 H 2.635039 3.079157 0.000000 9 H 3.184437 2.529212 1.753624 0.000000 10 H 3.916854 2.601224 3.055545 2.500926 0.000000 11 H 3.497570 3.143957 2.497551 3.043372 1.741116 12 H 5.702078 4.938393 3.816900 3.797647 2.493135 13 H 6.447588 6.003410 3.937628 3.908564 4.099383 14 H 4.983058 4.755005 2.436755 2.404248 3.575168 15 H 1.073491 2.407650 3.705751 4.082090 4.620776 16 H 1.074723 3.043245 2.450441 3.502277 4.471872 11 12 13 14 15 11 H 0.000000 12 H 2.497886 0.000000 13 H 4.103409 2.391034 0.000000 14 H 3.577377 3.041135 1.819660 0.000000 15 H 4.307249 6.595991 7.478029 6.025673 0.000000 16 H 3.718596 5.864413 6.363706 4.867164 1.825158 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829358 0.147265 0.373588 2 6 0 -0.403369 -0.329906 0.264892 3 6 0 0.543333 0.826974 -0.093465 4 6 0 2.005671 0.445820 -0.180667 5 6 0 2.527422 -0.746347 0.017777 6 6 0 -2.826851 -0.291868 -0.361547 7 1 0 -2.013119 0.900766 1.122966 8 1 0 -0.326570 -1.115116 -0.481084 9 1 0 -0.101425 -0.752403 1.219782 10 1 0 0.440298 1.620287 0.644010 11 1 0 0.236191 1.251868 -1.045396 12 1 0 2.658641 1.262957 -0.436263 13 1 0 3.584355 -0.911173 -0.071221 14 1 0 1.937912 -1.604924 0.273887 15 1 0 -3.826472 0.076511 -0.229489 16 1 0 -2.690893 -1.040396 -1.120659 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6012723 1.5430224 1.4450851 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4331347342 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690851194 A.U. after 11 cycles Convg = 0.3284D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414921 -0.000368334 0.001222910 2 6 -0.000660791 -0.002549878 0.000941916 3 6 0.002636695 0.001334488 -0.000344401 4 6 0.000035104 0.001415845 -0.000151341 5 6 -0.000106083 0.000021394 -0.000049455 6 6 -0.002017657 -0.000299869 -0.001051451 7 1 0.000766895 -0.000517391 -0.000651095 8 1 -0.000933497 0.001101811 0.000732779 9 1 0.000556705 0.000427413 -0.000251895 10 1 -0.000271219 -0.000490701 -0.000034618 11 1 -0.000029517 -0.000227609 -0.000071071 12 1 0.000369137 -0.000023075 0.000009514 13 1 0.000010799 -0.000044661 0.000061555 14 1 -0.000078539 -0.000056896 -0.000004132 15 1 -0.000068749 0.000321616 -0.000733185 16 1 0.000205639 -0.000044153 0.000373971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636695 RMS 0.000811422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002865490 RMS 0.000674788 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.53D-04 DEPred=-1.01D-03 R= 9.44D-01 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 5.0454D-01 3.9092D-01 Trust test= 9.44D-01 RLast= 1.30D-01 DXMaxT set to 3.91D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00574 0.00579 0.01676 0.01680 Eigenvalues --- 0.03193 0.03193 0.03193 0.03227 0.03831 Eigenvalues --- 0.04333 0.05280 0.05402 0.08967 0.09684 Eigenvalues --- 0.12676 0.13092 0.15559 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16082 0.20169 0.21982 Eigenvalues --- 0.21997 0.23953 0.29482 0.30942 0.32048 Eigenvalues --- 0.35167 0.35192 0.35192 0.35405 0.36385 Eigenvalues --- 0.36669 0.36803 0.36803 0.36914 0.37086 Eigenvalues --- 0.62812 0.636321000.000001000.000001000.00000 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=-1.74878910D-04 EMin= 3.06873102D-03 Quartic linear search produced a step of -0.05384. Iteration 1 RMS(Cart)= 0.01919881 RMS(Int)= 0.00015825 Iteration 2 RMS(Cart)= 0.00026147 RMS(Int)= 0.00002167 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84901 0.00142 0.00066 0.00266 0.00332 2.85233 R2 2.48429 0.00216 0.00019 0.00278 0.00296 2.48726 R3 2.03802 -0.00105 -0.00017 -0.00229 -0.00247 2.03555 R4 2.90492 0.00287 -0.00025 0.00999 0.00975 2.91466 R5 2.05184 -0.00143 0.00010 -0.00409 -0.00399 2.04785 R6 2.05406 -0.00026 -0.00002 -0.00063 -0.00065 2.05341 R7 2.86050 0.00020 0.00004 0.00050 0.00054 2.86103 R8 2.05610 -0.00020 -0.00013 -0.00020 -0.00033 2.05576 R9 2.05368 -0.00005 0.00000 -0.00013 -0.00013 2.05355 R10 2.48760 -0.00004 0.00001 -0.00008 -0.00007 2.48753 R11 2.03478 0.00014 0.00000 0.00035 0.00036 2.03514 R12 2.02844 0.00001 0.00000 0.00002 0.00002 2.02846 R13 2.02674 0.00008 0.00000 0.00021 0.00021 2.02695 R14 2.02860 0.00004 -0.00001 0.00014 0.00013 2.02873 R15 2.03093 -0.00021 -0.00022 0.00003 -0.00020 2.03074 A1 2.17929 0.00042 0.00211 -0.00362 -0.00158 2.17771 A2 2.01794 -0.00062 -0.00140 0.00031 -0.00116 2.01679 A3 2.08593 0.00021 -0.00070 0.00342 0.00266 2.08859 A4 1.94026 0.00062 0.00340 -0.00661 -0.00323 1.93704 A5 1.92338 -0.00068 -0.00179 -0.00380 -0.00563 1.91775 A6 1.89909 0.00050 -0.00049 0.01014 0.00972 1.90881 A7 1.91827 -0.00028 -0.00063 -0.00400 -0.00470 1.91357 A8 1.90312 -0.00046 0.00019 -0.00024 -0.00003 1.90310 A9 1.87844 0.00030 -0.00089 0.00510 0.00424 1.88268 A10 2.00301 0.00196 0.00002 0.00885 0.00887 2.01188 A11 1.90964 -0.00097 -0.00016 -0.00548 -0.00566 1.90398 A12 1.90116 -0.00063 0.00029 -0.00391 -0.00363 1.89752 A13 1.89033 -0.00029 -0.00001 0.00060 0.00059 1.89092 A14 1.89760 -0.00056 -0.00041 -0.00013 -0.00053 1.89706 A15 1.85655 0.00040 0.00029 -0.00050 -0.00023 1.85632 A16 2.21712 -0.00068 0.00007 -0.00309 -0.00302 2.21410 A17 1.99153 0.00069 0.00002 0.00347 0.00349 1.99502 A18 2.07453 -0.00001 -0.00009 -0.00038 -0.00047 2.07407 A19 2.11395 0.00010 0.00002 0.00054 0.00055 2.11450 A20 2.14496 -0.00010 0.00001 -0.00062 -0.00062 2.14435 A21 2.02427 0.00000 -0.00002 0.00009 0.00006 2.02434 A22 2.12132 0.00088 -0.00038 0.00618 0.00579 2.12711 A23 2.13133 -0.00075 0.00074 -0.00634 -0.00561 2.12572 A24 2.03052 -0.00012 -0.00036 0.00021 -0.00016 2.03036 D1 2.09337 -0.00051 -0.00010 -0.03990 -0.03996 2.05341 D2 -0.03791 -0.00012 -0.00031 -0.02772 -0.02806 -0.06596 D3 -2.09370 -0.00038 0.00201 -0.03775 -0.03571 -2.12941 D4 -1.05458 -0.00012 0.00025 -0.01879 -0.01853 -1.07310 D5 3.09734 0.00028 0.00003 -0.00662 -0.00662 3.09071 D6 1.04154 0.00002 0.00235 -0.01664 -0.01428 1.02726 D7 3.12655 0.00075 0.00081 0.02530 0.02613 -3.13050 D8 -0.00813 0.00038 0.00044 0.01549 0.01594 0.00781 D9 -0.00846 0.00034 0.00046 0.00344 0.00389 -0.00457 D10 3.14004 -0.00002 0.00008 -0.00637 -0.00630 3.13374 D11 3.10956 0.00047 0.00173 -0.00018 0.00152 3.11108 D12 0.98090 0.00022 0.00185 -0.00300 -0.00115 0.97975 D13 -1.04195 0.00063 0.00143 0.00281 0.00422 -1.03773 D14 -1.03939 -0.00016 0.00130 -0.01219 -0.01090 -1.05029 D15 3.11514 -0.00042 0.00142 -0.01501 -0.01357 3.10157 D16 1.09228 -0.00001 0.00100 -0.00920 -0.00820 1.08409 D17 1.01583 -0.00023 -0.00003 -0.00849 -0.00850 1.00733 D18 -1.11283 -0.00049 0.00010 -0.01130 -0.01118 -1.12400 D19 -3.13568 -0.00008 -0.00032 -0.00549 -0.00580 -3.14148 D20 -0.00221 0.00007 0.00012 0.00011 0.00022 -0.00198 D21 3.13735 0.00010 0.00023 0.00115 0.00138 3.13872 D22 2.13689 -0.00006 -0.00009 -0.00047 -0.00056 2.13634 D23 -1.00674 -0.00004 0.00002 0.00057 0.00059 -1.00614 D24 -2.13581 -0.00004 0.00003 -0.00082 -0.00079 -2.13660 D25 1.00374 -0.00002 0.00014 0.00022 0.00036 1.00410 D26 3.13957 0.00007 0.00011 0.00196 0.00207 -3.14155 D27 -0.00102 0.00002 0.00006 0.00065 0.00071 -0.00032 D28 0.00010 0.00004 0.00000 0.00087 0.00087 0.00096 D29 -3.14049 -0.00001 -0.00006 -0.00044 -0.00050 -3.14099 Item Value Threshold Converged? Maximum Force 0.002865 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.063687 0.001800 NO RMS Displacement 0.019237 0.001200 NO Predicted change in Energy=-9.014396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851398 -0.608380 0.033318 2 6 0 -0.348620 -0.745404 -0.000375 3 6 0 0.331919 0.638589 -0.018965 4 6 0 1.845704 0.614655 -0.011391 5 6 0 2.618453 -0.450762 0.011174 6 6 0 -2.665966 -1.042115 -0.905156 7 1 0 -2.252599 -0.102212 0.895362 8 1 0 -0.049624 -1.310092 -0.875634 9 1 0 -0.016815 -1.291796 0.878316 10 1 0 -0.005693 1.212658 0.841215 11 1 0 -0.003455 1.180353 -0.899255 12 1 0 2.304532 1.588842 -0.027388 13 1 0 3.688097 -0.360941 0.014671 14 1 0 2.230744 -1.450724 0.027384 15 1 0 -3.729331 -0.910684 -0.838000 16 1 0 -2.302298 -1.544901 -1.782514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509388 0.000000 3 C 2.514863 1.542373 0.000000 4 C 3.894403 2.581654 1.513993 0.000000 5 C 4.472684 2.981689 2.532949 1.316345 0.000000 6 C 1.316199 2.505346 3.549284 4.888647 5.395780 7 H 1.077167 2.200267 2.839809 4.258191 4.962905 8 H 2.136582 1.083674 2.162595 2.836166 2.939985 9 H 2.132316 1.086617 2.157108 2.809825 2.898951 10 H 2.715788 2.158675 1.087863 2.124197 3.215910 11 H 2.735718 2.153059 1.086690 2.127840 3.219288 12 H 4.701406 3.533928 2.189578 1.076949 2.063981 13 H 5.545050 4.055012 3.502017 2.084917 1.073414 14 H 4.168148 2.674204 2.823635 2.101321 1.072616 15 H 2.092180 3.486852 4.423213 5.838746 6.420825 16 H 2.092279 2.762621 3.849264 5.000648 5.350538 6 7 8 9 10 6 C 0.000000 7 H 2.072717 0.000000 8 H 2.630195 3.073841 0.000000 9 H 3.203297 2.532613 1.754352 0.000000 10 H 3.900111 2.603921 3.051847 2.504754 0.000000 11 H 3.468193 3.150282 2.490985 3.044907 1.740771 12 H 5.691946 4.947582 3.829542 3.808809 2.496622 13 H 6.456330 6.011192 3.957789 3.916472 4.099204 14 H 5.001435 4.761537 2.456684 2.408499 3.571775 15 H 1.073559 2.416384 3.701511 4.107768 4.603675 16 H 1.074619 3.042177 2.439694 3.516747 4.445501 11 12 13 14 15 11 H 0.000000 12 H 2.500763 0.000000 13 H 4.103462 2.391166 0.000000 14 H 3.573915 3.040955 1.819799 0.000000 15 H 4.272978 6.581202 7.486488 6.046736 0.000000 16 H 3.673124 5.841549 6.365255 4.881912 1.825037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833901 0.132025 0.387791 2 6 0 -0.406661 -0.345900 0.274533 3 6 0 0.538832 0.818456 -0.084954 4 6 0 2.005029 0.453903 -0.182635 5 6 0 2.537506 -0.734775 0.007834 6 6 0 -2.824974 -0.275770 -0.376315 7 1 0 -2.017606 0.870088 1.150551 8 1 0 -0.335896 -1.119210 -0.481334 9 1 0 -0.094522 -0.776347 1.222173 10 1 0 0.430736 1.606619 0.657044 11 1 0 0.222080 1.244987 -1.032917 12 1 0 2.650597 1.277515 -0.437045 13 1 0 3.595416 -0.890758 -0.085503 14 1 0 1.955697 -1.599091 0.262715 15 1 0 -3.822667 0.103561 -0.261221 16 1 0 -2.678819 -1.005000 -1.151987 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6068602 1.5378435 1.4443626 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2606226336 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690946122 A.U. after 10 cycles Convg = 0.8663D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463382 0.000230741 -0.000336429 2 6 0.000302442 -0.000589209 0.000538926 3 6 0.000649770 0.000917353 -0.000035273 4 6 -0.000392934 -0.000059891 0.000038854 5 6 0.000047294 -0.000076375 0.000030997 6 6 0.000070836 0.000521886 -0.000165764 7 1 0.000085210 -0.000412561 0.000118503 8 1 0.000008630 -0.000160948 -0.000073599 9 1 0.000000174 0.000307590 -0.000213247 10 1 -0.000057868 -0.000101416 0.000016990 11 1 -0.000108188 -0.000168667 -0.000040692 12 1 -0.000147120 -0.000038728 -0.000012083 13 1 0.000020343 -0.000056139 -0.000026055 14 1 -0.000092847 -0.000015416 -0.000029768 15 1 0.000152681 -0.000082047 0.000067042 16 1 -0.000075039 -0.000216171 0.000121597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917353 RMS 0.000266391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000597343 RMS 0.000162039 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.49D-05 DEPred=-9.01D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 8.01D-02 DXNew= 6.5744D-01 2.4021D-01 Trust test= 1.05D+00 RLast= 8.01D-02 DXMaxT set to 3.91D-01 Eigenvalues --- 0.00308 0.00464 0.00580 0.01674 0.01792 Eigenvalues --- 0.03091 0.03193 0.03193 0.03360 0.03786 Eigenvalues --- 0.04327 0.05370 0.05398 0.08798 0.09638 Eigenvalues --- 0.12571 0.13151 0.15687 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16195 0.20594 0.21985 Eigenvalues --- 0.22491 0.24530 0.29113 0.31103 0.32122 Eigenvalues --- 0.35107 0.35192 0.35206 0.35841 0.36385 Eigenvalues --- 0.36634 0.36803 0.36882 0.36915 0.37210 Eigenvalues --- 0.62812 0.643441000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.25705379D-06. DIIS coeffs: 1.05773 -0.05773 Iteration 1 RMS(Cart)= 0.01172956 RMS(Int)= 0.00006172 Iteration 2 RMS(Cart)= 0.00008489 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85233 0.00023 0.00019 0.00096 0.00115 2.85348 R2 2.48726 -0.00018 0.00017 -0.00002 0.00015 2.48741 R3 2.03555 -0.00013 -0.00014 -0.00062 -0.00076 2.03479 R4 2.91466 0.00032 0.00056 0.00243 0.00299 2.91766 R5 2.04785 0.00015 -0.00023 -0.00007 -0.00030 2.04755 R6 2.05341 -0.00033 -0.00004 -0.00106 -0.00110 2.05231 R7 2.86103 -0.00056 0.00003 -0.00188 -0.00185 2.85919 R8 2.05576 -0.00002 -0.00002 -0.00006 -0.00008 2.05568 R9 2.05355 -0.00002 -0.00001 -0.00007 -0.00008 2.05347 R10 2.48753 0.00010 0.00000 0.00016 0.00016 2.48769 R11 2.03514 -0.00010 0.00002 -0.00024 -0.00022 2.03492 R12 2.02846 0.00002 0.00000 0.00005 0.00005 2.02851 R13 2.02695 0.00005 0.00001 0.00016 0.00017 2.02712 R14 2.02873 -0.00016 0.00001 -0.00044 -0.00043 2.02830 R15 2.03074 -0.00002 -0.00001 -0.00002 -0.00003 2.03071 A1 2.17771 0.00012 -0.00009 -0.00028 -0.00037 2.17734 A2 2.01679 -0.00013 -0.00007 -0.00044 -0.00051 2.01627 A3 2.08859 0.00001 0.00015 0.00077 0.00092 2.08951 A4 1.93704 -0.00006 -0.00019 -0.00183 -0.00202 1.93502 A5 1.91775 -0.00003 -0.00032 -0.00071 -0.00104 1.91671 A6 1.90881 0.00011 0.00056 0.00267 0.00323 1.91204 A7 1.91357 0.00002 -0.00027 -0.00065 -0.00093 1.91265 A8 1.90310 -0.00005 0.00000 -0.00036 -0.00036 1.90274 A9 1.88268 0.00000 0.00024 0.00097 0.00122 1.88390 A10 2.01188 -0.00060 0.00051 -0.00222 -0.00171 2.01018 A11 1.90398 0.00009 -0.00033 -0.00060 -0.00092 1.90306 A12 1.89752 0.00002 -0.00021 -0.00153 -0.00174 1.89578 A13 1.89092 0.00026 0.00003 0.00184 0.00188 1.89280 A14 1.89706 0.00028 -0.00003 0.00153 0.00150 1.89857 A15 1.85632 -0.00001 -0.00001 0.00126 0.00124 1.85757 A16 2.21410 -0.00029 -0.00017 -0.00176 -0.00194 2.21216 A17 1.99502 0.00002 0.00020 0.00031 0.00051 1.99553 A18 2.07407 0.00026 -0.00003 0.00145 0.00142 2.07549 A19 2.11450 0.00013 0.00003 0.00094 0.00097 2.11547 A20 2.14435 -0.00015 -0.00004 -0.00106 -0.00110 2.14325 A21 2.02434 0.00002 0.00000 0.00012 0.00013 2.02447 A22 2.12711 -0.00009 0.00033 0.00025 0.00058 2.12768 A23 2.12572 0.00010 -0.00032 -0.00028 -0.00061 2.12511 A24 2.03036 -0.00001 -0.00001 0.00005 0.00003 2.03039 D1 2.05341 -0.00007 -0.00231 -0.02324 -0.02554 2.02786 D2 -0.06596 -0.00004 -0.00162 -0.02074 -0.02236 -0.08832 D3 -2.12941 -0.00009 -0.00206 -0.02310 -0.02516 -2.15458 D4 -1.07310 -0.00017 -0.00107 -0.02729 -0.02836 -1.10146 D5 3.09071 -0.00014 -0.00038 -0.02479 -0.02517 3.06554 D6 1.02726 -0.00019 -0.00082 -0.02715 -0.02797 0.99929 D7 -3.13050 -0.00013 0.00151 -0.00316 -0.00165 -3.13215 D8 0.00781 0.00017 0.00092 0.00565 0.00657 0.01438 D9 -0.00457 -0.00003 0.00022 0.00104 0.00126 -0.00331 D10 3.13374 0.00027 -0.00036 0.00985 0.00948 -3.13996 D11 3.11108 0.00006 0.00009 0.00494 0.00503 3.11611 D12 0.97975 0.00007 -0.00007 0.00455 0.00448 0.98424 D13 -1.03773 0.00003 0.00024 0.00421 0.00446 -1.03327 D14 -1.05029 0.00001 -0.00063 0.00241 0.00179 -1.04850 D15 3.10157 0.00001 -0.00078 0.00202 0.00124 3.10281 D16 1.08409 -0.00003 -0.00047 0.00169 0.00121 1.08530 D17 1.00733 -0.00001 -0.00049 0.00301 0.00251 1.00984 D18 -1.12400 0.00000 -0.00065 0.00262 0.00197 -1.12203 D19 -3.14148 -0.00004 -0.00033 0.00228 0.00194 -3.13954 D20 -0.00198 0.00000 0.00001 0.00275 0.00276 0.00078 D21 3.13872 -0.00003 0.00008 0.00132 0.00140 3.14012 D22 2.13634 -0.00010 -0.00003 0.00185 0.00182 2.13815 D23 -1.00614 -0.00012 0.00003 0.00042 0.00045 -1.00569 D24 -2.13660 0.00017 -0.00005 0.00512 0.00508 -2.13153 D25 1.00410 0.00015 0.00002 0.00369 0.00371 1.00782 D26 -3.14155 -0.00004 0.00012 -0.00137 -0.00125 3.14038 D27 -0.00032 0.00001 0.00004 0.00011 0.00015 -0.00017 D28 0.00096 -0.00001 0.00005 0.00012 0.00017 0.00113 D29 -3.14099 0.00004 -0.00003 0.00160 0.00157 -3.13942 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.040868 0.001800 NO RMS Displacement 0.011734 0.001200 NO Predicted change in Energy=-1.530267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850581 -0.613001 0.038443 2 6 0 -0.347016 -0.749146 0.009255 3 6 0 0.330360 0.637977 -0.020049 4 6 0 1.843205 0.615669 -0.015797 5 6 0 2.615111 -0.450412 0.009113 6 6 0 -2.660438 -1.031476 -0.911086 7 1 0 -2.255357 -0.123839 0.908096 8 1 0 -0.046551 -1.318579 -0.862224 9 1 0 -0.013598 -1.287257 0.891721 10 1 0 -0.007825 1.216173 0.837081 11 1 0 -0.009160 1.171289 -0.903854 12 1 0 2.301420 1.589896 -0.037865 13 1 0 3.684952 -0.362593 0.008776 14 1 0 2.225424 -1.449620 0.029839 15 1 0 -3.724141 -0.903243 -0.846790 16 1 0 -2.292158 -1.524751 -1.791895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509998 0.000000 3 C 2.514929 1.543958 0.000000 4 C 3.893151 2.580778 1.513016 0.000000 5 C 4.468747 2.977153 2.530915 1.316430 0.000000 6 C 1.316281 2.505726 3.539193 4.878261 5.386633 7 H 1.076764 2.200157 2.850920 4.265989 4.963495 8 H 2.136250 1.083517 2.163199 2.833537 2.932130 9 H 2.134763 1.086037 2.157813 2.809348 2.896449 10 H 2.716514 2.159357 1.087820 2.124692 3.216027 11 H 2.731748 2.153134 1.086649 2.128054 3.217176 12 H 4.700818 3.533772 2.188960 1.076831 2.064816 13 H 5.541273 4.050456 3.500752 2.085577 1.073440 14 H 4.160988 2.666184 2.819897 2.100856 1.072708 15 H 2.092392 3.487339 4.415635 5.830350 6.412779 16 H 2.091988 2.762116 3.833331 4.983688 5.336583 6 7 8 9 10 6 C 0.000000 7 H 2.072998 0.000000 8 H 2.630061 3.072500 0.000000 9 H 3.212678 2.525727 1.754534 0.000000 10 H 3.891577 2.617647 3.051901 2.504033 0.000000 11 H 3.446956 3.163214 2.490496 3.044431 1.741514 12 H 5.679273 4.959430 3.827761 3.808077 2.497561 13 H 6.446513 6.012741 3.949262 3.913294 4.100633 14 H 4.993178 4.754622 2.444344 2.404667 3.570083 15 H 1.073332 2.417524 3.701001 4.115582 4.597646 16 H 1.074604 3.042016 2.439169 3.528461 4.431970 11 12 13 14 15 11 H 0.000000 12 H 2.502788 0.000000 13 H 4.102701 2.393439 0.000000 14 H 3.568517 3.041220 1.819971 0.000000 15 H 4.255352 6.570957 7.477898 6.038570 0.000000 16 H 3.642709 5.820533 6.349715 4.871643 1.824849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833835 0.124209 0.393811 2 6 0 -0.404675 -0.350325 0.282393 3 6 0 0.536237 0.818638 -0.080946 4 6 0 2.001815 0.457080 -0.183786 5 6 0 2.534582 -0.732229 0.002472 6 6 0 -2.817889 -0.268528 -0.387208 7 1 0 -2.024503 0.843638 1.171942 8 1 0 -0.332121 -1.123372 -0.473346 9 1 0 -0.088730 -0.777708 1.229494 10 1 0 0.427173 1.605928 0.661773 11 1 0 0.213218 1.242559 -1.027919 12 1 0 2.645447 1.281763 -0.439130 13 1 0 3.591987 -0.889421 -0.094785 14 1 0 1.952210 -1.596505 0.256582 15 1 0 -3.817267 0.105759 -0.272341 16 1 0 -2.664827 -0.985720 -1.172690 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5551549 1.5412070 1.4491444 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3310158378 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690963597 A.U. after 10 cycles Convg = 0.3101D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068899 -0.000342653 -0.000085712 2 6 -0.000018612 0.000438305 -0.000076712 3 6 -0.000141148 0.000067837 -0.000004240 4 6 -0.000032759 -0.000182329 -0.000005320 5 6 0.000103741 -0.000002873 -0.000051795 6 6 0.000332913 -0.000035162 0.000202356 7 1 -0.000093894 0.000043966 0.000108208 8 1 0.000120215 -0.000221366 -0.000112652 9 1 -0.000162392 0.000080995 0.000005030 10 1 0.000005846 -0.000003358 -0.000050557 11 1 -0.000026016 -0.000041698 0.000034342 12 1 0.000003152 -0.000027235 0.000045298 13 1 -0.000018668 -0.000002417 0.000002387 14 1 0.000049839 0.000045491 0.000034238 15 1 0.000013821 0.000106233 0.000035537 16 1 -0.000067136 0.000076262 -0.000080409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438305 RMS 0.000123269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000332471 RMS 0.000091339 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.75D-05 DEPred=-1.53D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 6.59D-02 DXNew= 6.5744D-01 1.9772D-01 Trust test= 1.14D+00 RLast= 6.59D-02 DXMaxT set to 3.91D-01 Eigenvalues --- 0.00258 0.00311 0.00580 0.01676 0.01822 Eigenvalues --- 0.03171 0.03193 0.03204 0.03649 0.03813 Eigenvalues --- 0.04687 0.05366 0.05433 0.09045 0.09590 Eigenvalues --- 0.12828 0.13152 0.15982 0.16000 0.16000 Eigenvalues --- 0.16007 0.16152 0.16362 0.21295 0.21985 Eigenvalues --- 0.23049 0.24991 0.29434 0.32052 0.32182 Eigenvalues --- 0.35063 0.35192 0.35239 0.35827 0.36404 Eigenvalues --- 0.36797 0.36832 0.36865 0.36979 0.37821 Eigenvalues --- 0.62804 0.651801000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.50540977D-06. DIIS coeffs: 1.14847 -0.10431 -0.04417 Iteration 1 RMS(Cart)= 0.01038471 RMS(Int)= 0.00004950 Iteration 2 RMS(Cart)= 0.00007576 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85348 -0.00013 0.00032 -0.00028 0.00004 2.85353 R2 2.48741 -0.00033 0.00015 -0.00052 -0.00036 2.48705 R3 2.03479 0.00014 -0.00022 0.00028 0.00006 2.03485 R4 2.91766 -0.00016 0.00087 0.00008 0.00095 2.91861 R5 2.04755 0.00024 -0.00022 0.00061 0.00039 2.04794 R6 2.05231 -0.00009 -0.00019 -0.00044 -0.00063 2.05168 R7 2.85919 0.00011 -0.00025 0.00012 -0.00013 2.85906 R8 2.05568 -0.00004 -0.00003 -0.00014 -0.00017 2.05551 R9 2.05347 -0.00004 -0.00002 -0.00014 -0.00016 2.05331 R10 2.48769 0.00005 0.00002 0.00010 0.00012 2.48782 R11 2.03492 -0.00002 -0.00002 -0.00010 -0.00012 2.03480 R12 2.02851 -0.00002 0.00001 -0.00005 -0.00004 2.02847 R13 2.02712 -0.00006 0.00003 -0.00015 -0.00011 2.02701 R14 2.02830 0.00000 -0.00006 -0.00006 -0.00011 2.02819 R15 2.03071 0.00001 -0.00001 0.00004 0.00002 2.03073 A1 2.17734 0.00005 -0.00012 -0.00008 -0.00021 2.17713 A2 2.01627 0.00002 -0.00013 0.00021 0.00008 2.01635 A3 2.08951 -0.00007 0.00025 -0.00017 0.00008 2.08959 A4 1.93502 0.00012 -0.00044 -0.00002 -0.00046 1.93455 A5 1.91671 0.00004 -0.00040 0.00108 0.00067 1.91738 A6 1.91204 -0.00018 0.00091 -0.00153 -0.00062 1.91142 A7 1.91265 -0.00003 -0.00035 0.00046 0.00011 1.91276 A8 1.90274 0.00003 -0.00005 -0.00016 -0.00022 1.90252 A9 1.88390 0.00001 0.00037 0.00017 0.00054 1.88444 A10 2.01018 -0.00007 0.00014 -0.00041 -0.00027 2.00991 A11 1.90306 0.00003 -0.00039 -0.00009 -0.00048 1.90258 A12 1.89578 -0.00001 -0.00042 -0.00060 -0.00102 1.89476 A13 1.89280 0.00002 0.00030 0.00039 0.00069 1.89350 A14 1.89857 0.00006 0.00020 0.00069 0.00089 1.89946 A15 1.85757 -0.00002 0.00017 0.00005 0.00022 1.85779 A16 2.21216 0.00025 -0.00042 0.00090 0.00048 2.21264 A17 1.99553 -0.00011 0.00023 -0.00037 -0.00014 1.99539 A18 2.07549 -0.00014 0.00019 -0.00052 -0.00033 2.07516 A19 2.11547 -0.00002 0.00017 0.00002 0.00019 2.11566 A20 2.14325 0.00004 -0.00019 0.00010 -0.00009 2.14316 A21 2.02447 -0.00002 0.00002 -0.00012 -0.00010 2.02437 A22 2.12768 -0.00017 0.00034 -0.00089 -0.00055 2.12713 A23 2.12511 0.00017 -0.00034 0.00088 0.00053 2.12564 A24 2.03039 0.00000 0.00000 0.00003 0.00002 2.03041 D1 2.02786 -0.00007 -0.00556 -0.01717 -0.02273 2.00513 D2 -0.08832 -0.00013 -0.00456 -0.01846 -0.02302 -0.11134 D3 -2.15458 -0.00006 -0.00531 -0.01839 -0.02370 -2.17827 D4 -1.10146 -0.00002 -0.00503 -0.01369 -0.01872 -1.12018 D5 3.06554 -0.00008 -0.00403 -0.01498 -0.01901 3.04654 D6 0.99929 -0.00001 -0.00478 -0.01490 -0.01969 0.97960 D7 -3.13215 0.00010 0.00091 0.00438 0.00529 -3.12686 D8 0.01438 -0.00006 0.00168 0.00011 0.00180 0.01618 D9 -0.00331 0.00004 0.00036 0.00077 0.00112 -0.00219 D10 -3.13996 -0.00011 0.00113 -0.00350 -0.00237 3.14085 D11 3.11611 -0.00008 0.00081 -0.00230 -0.00148 3.11463 D12 0.98424 -0.00008 0.00062 -0.00245 -0.00183 0.98240 D13 -1.03327 -0.00007 0.00085 -0.00213 -0.00129 -1.03456 D14 -1.04850 0.00002 -0.00022 -0.00065 -0.00087 -1.04937 D15 3.10281 0.00003 -0.00041 -0.00080 -0.00122 3.10160 D16 1.08530 0.00004 -0.00018 -0.00049 -0.00067 1.08463 D17 1.00984 0.00003 0.00000 -0.00028 -0.00028 1.00956 D18 -1.12203 0.00004 -0.00020 -0.00043 -0.00063 -1.12266 D19 -3.13954 0.00005 0.00003 -0.00012 -0.00008 -3.13962 D20 0.00078 -0.00001 0.00042 0.00137 0.00179 0.00257 D21 3.14012 0.00000 0.00027 0.00198 0.00225 -3.14082 D22 2.13815 0.00000 0.00024 0.00127 0.00151 2.13966 D23 -1.00569 0.00001 0.00009 0.00187 0.00197 -1.00372 D24 -2.13153 0.00002 0.00072 0.00190 0.00262 -2.12891 D25 1.00782 0.00003 0.00057 0.00251 0.00307 1.01089 D26 3.14038 0.00001 -0.00009 0.00033 0.00024 3.14062 D27 -0.00017 -0.00002 0.00005 -0.00059 -0.00054 -0.00071 D28 0.00113 0.00000 0.00006 -0.00030 -0.00023 0.00090 D29 -3.13942 -0.00004 0.00021 -0.00122 -0.00101 -3.14043 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.042487 0.001800 NO RMS Displacement 0.010393 0.001200 NO Predicted change in Energy=-5.206724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850033 -0.619770 0.044055 2 6 0 -0.346268 -0.753702 0.013784 3 6 0 0.328445 0.635068 -0.024150 4 6 0 1.841260 0.615528 -0.019601 5 6 0 2.615642 -0.448712 0.010165 6 6 0 -2.658321 -1.022972 -0.913123 7 1 0 -2.255880 -0.142458 0.919814 8 1 0 -0.045226 -1.327835 -0.854665 9 1 0 -0.011578 -1.285347 0.899270 10 1 0 -0.011577 1.217593 0.829200 11 1 0 -0.012839 1.161302 -0.911410 12 1 0 2.297542 1.590499 -0.045517 13 1 0 3.685274 -0.358641 0.009786 14 1 0 2.228176 -1.448605 0.035791 15 1 0 -3.721734 -0.892594 -0.849340 16 1 0 -2.289235 -1.502268 -1.801297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510021 0.000000 3 C 2.514963 1.544461 0.000000 4 C 3.893027 2.580927 1.512948 0.000000 5 C 4.469079 2.977574 2.531210 1.316495 0.000000 6 C 1.316089 2.505444 3.529892 4.871272 5.384879 7 H 1.076797 2.200256 2.859082 4.271253 4.965176 8 H 2.136910 1.083725 2.163880 2.834223 2.932747 9 H 2.134082 1.085703 2.157850 2.809032 2.897024 10 H 2.715194 2.159381 1.087730 2.125076 3.217090 11 H 2.731376 2.152766 1.086566 2.128585 3.217197 12 H 4.700605 3.533911 2.188754 1.076770 2.064623 13 H 5.541569 4.050855 3.500987 2.085727 1.073418 14 H 4.161589 2.666672 2.820331 2.100813 1.072648 15 H 2.091853 3.486838 4.406658 5.823212 6.410781 16 H 2.092134 2.762243 3.818207 4.971970 5.333778 6 7 8 9 10 6 C 0.000000 7 H 2.072902 0.000000 8 H 2.631468 3.072603 0.000000 9 H 3.218518 2.518632 1.754773 0.000000 10 H 3.880860 2.625804 3.052170 2.503921 0.000000 11 H 3.430689 3.175595 2.489995 3.043790 1.741521 12 H 5.669527 4.966755 3.828832 3.807249 2.497242 13 H 6.444711 6.014333 3.950094 3.913653 4.101543 14 H 4.995943 4.753343 2.444556 2.405982 3.571358 15 H 1.073272 2.416886 3.702185 4.120333 4.586464 16 H 1.074617 3.042144 2.441744 3.539469 4.416434 11 12 13 14 15 11 H 0.000000 12 H 2.504364 0.000000 13 H 4.103032 2.393325 0.000000 14 H 3.568046 3.040983 1.819844 0.000000 15 H 4.240076 6.560759 7.475759 6.041029 0.000000 16 H 3.615035 5.804006 6.346863 4.876963 1.824822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834229 0.113871 0.400756 2 6 0 -0.404066 -0.356468 0.284233 3 6 0 0.532639 0.817139 -0.077140 4 6 0 1.999162 0.460557 -0.182832 5 6 0 2.536316 -0.727767 -0.002529 6 6 0 -2.813862 -0.260025 -0.394613 7 1 0 -2.028613 0.816282 1.193426 8 1 0 -0.330575 -1.126949 -0.474329 9 1 0 -0.085149 -0.785332 1.229282 10 1 0 0.421241 1.601735 0.667948 11 1 0 0.205996 1.241981 -1.022360 12 1 0 2.639948 1.288494 -0.434521 13 1 0 3.594156 -0.880931 -0.101228 14 1 0 1.957243 -1.595052 0.248598 15 1 0 -3.812965 0.114224 -0.277811 16 1 0 -2.657051 -0.958293 -1.196258 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5441417 1.5419249 1.4515800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3567131077 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690969328 A.U. after 10 cycles Convg = 0.1650D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166886 -0.000047031 -0.000105276 2 6 -0.000016314 0.000444521 -0.000100355 3 6 -0.000352980 -0.000308675 -0.000009201 4 6 0.000059456 -0.000152202 0.000028560 5 6 -0.000022875 0.000044943 0.000003878 6 6 0.000140787 0.000088386 -0.000012975 7 1 -0.000076433 0.000004691 0.000085014 8 1 0.000053854 -0.000100691 -0.000002054 9 1 0.000010850 -0.000080856 0.000086014 10 1 0.000055775 0.000055534 -0.000024714 11 1 0.000049954 0.000047380 0.000015071 12 1 0.000022563 0.000030326 0.000001354 13 1 -0.000010940 0.000028558 -0.000010894 14 1 0.000027465 -0.000005977 -0.000000338 15 1 -0.000066345 -0.000041549 0.000053795 16 1 -0.000041704 -0.000007357 -0.000007880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444521 RMS 0.000111152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000308942 RMS 0.000060681 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.73D-06 DEPred=-5.21D-06 R= 1.10D+00 SS= 1.41D+00 RLast= 5.29D-02 DXNew= 6.5744D-01 1.5860D-01 Trust test= 1.10D+00 RLast= 5.29D-02 DXMaxT set to 3.91D-01 Eigenvalues --- 0.00203 0.00315 0.00580 0.01675 0.01876 Eigenvalues --- 0.03189 0.03193 0.03230 0.03796 0.03960 Eigenvalues --- 0.04583 0.05419 0.05445 0.08935 0.10010 Eigenvalues --- 0.12760 0.13141 0.15755 0.15999 0.16000 Eigenvalues --- 0.16036 0.16104 0.16252 0.20468 0.22034 Eigenvalues --- 0.23103 0.25187 0.29915 0.32355 0.32660 Eigenvalues --- 0.35186 0.35196 0.35529 0.35738 0.36470 Eigenvalues --- 0.36797 0.36806 0.36947 0.37111 0.37553 Eigenvalues --- 0.62912 0.645251000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.67777035D-07. DIIS coeffs: 1.21394 -0.18612 -0.08429 0.05647 Iteration 1 RMS(Cart)= 0.00368560 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85353 -0.00012 -0.00015 -0.00016 -0.00030 2.85322 R2 2.48705 -0.00006 -0.00024 0.00018 -0.00006 2.48699 R3 2.03485 0.00010 0.00013 0.00011 0.00024 2.03509 R4 2.91861 -0.00031 -0.00026 -0.00058 -0.00084 2.91776 R5 2.04794 0.00007 0.00030 -0.00011 0.00019 2.04813 R6 2.05168 0.00011 -0.00013 0.00038 0.00025 2.05193 R7 2.85906 0.00008 -0.00011 0.00035 0.00024 2.85930 R8 2.05551 -0.00001 -0.00002 -0.00004 -0.00006 2.05545 R9 2.05331 -0.00001 -0.00003 -0.00001 -0.00004 2.05327 R10 2.48782 -0.00006 0.00003 -0.00013 -0.00009 2.48772 R11 2.03480 0.00004 -0.00005 0.00016 0.00011 2.03491 R12 2.02847 -0.00001 -0.00001 -0.00002 -0.00003 2.02844 R13 2.02701 0.00000 -0.00003 0.00001 -0.00002 2.02699 R14 2.02819 0.00006 -0.00004 0.00023 0.00018 2.02837 R15 2.03073 0.00000 0.00002 -0.00005 -0.00003 2.03070 A1 2.17713 0.00007 0.00003 0.00042 0.00046 2.17759 A2 2.01635 0.00001 0.00007 -0.00009 -0.00002 2.01633 A3 2.08959 -0.00007 -0.00011 -0.00032 -0.00043 2.08916 A4 1.93455 0.00002 0.00003 0.00032 0.00034 1.93490 A5 1.91738 0.00002 0.00043 -0.00010 0.00033 1.91772 A6 1.91142 -0.00005 -0.00059 0.00012 -0.00047 1.91095 A7 1.91276 0.00000 0.00026 -0.00006 0.00020 1.91296 A8 1.90252 0.00003 -0.00006 0.00014 0.00009 1.90261 A9 1.88444 -0.00003 -0.00009 -0.00043 -0.00053 1.88391 A10 2.00991 -0.00004 -0.00061 0.00055 -0.00005 2.00985 A11 1.90258 0.00007 0.00019 0.00030 0.00049 1.90307 A12 1.89476 0.00006 -0.00006 0.00052 0.00046 1.89523 A13 1.89350 -0.00004 0.00017 -0.00061 -0.00044 1.89306 A14 1.89946 -0.00003 0.00026 -0.00056 -0.00029 1.89916 A15 1.85779 -0.00003 0.00010 -0.00028 -0.00018 1.85761 A16 2.21264 0.00013 0.00022 0.00042 0.00064 2.21328 A17 1.99539 -0.00006 -0.00021 0.00000 -0.00021 1.99517 A18 2.07516 -0.00007 -0.00001 -0.00042 -0.00043 2.07473 A19 2.11566 -0.00006 0.00004 -0.00041 -0.00037 2.11529 A20 2.14316 0.00006 -0.00001 0.00039 0.00037 2.14353 A21 2.02437 0.00000 -0.00002 0.00002 0.00000 2.02437 A22 2.12713 -0.00006 -0.00043 0.00005 -0.00038 2.12675 A23 2.12564 0.00007 0.00041 0.00009 0.00051 2.12615 A24 2.03041 -0.00001 0.00002 -0.00014 -0.00013 2.03028 D1 2.00513 0.00000 -0.00332 -0.00377 -0.00709 1.99804 D2 -0.11134 -0.00004 -0.00396 -0.00383 -0.00779 -0.11913 D3 -2.17827 0.00002 -0.00375 -0.00331 -0.00707 -2.18534 D4 -1.12018 -0.00003 -0.00375 -0.00423 -0.00798 -1.12816 D5 3.04654 -0.00006 -0.00439 -0.00429 -0.00868 3.03785 D6 0.97960 -0.00001 -0.00418 -0.00378 -0.00796 0.97164 D7 -3.12686 -0.00007 -0.00039 -0.00137 -0.00176 -3.12862 D8 0.01618 -0.00001 -0.00033 0.00038 0.00004 0.01622 D9 -0.00219 -0.00004 0.00006 -0.00089 -0.00083 -0.00302 D10 3.14085 0.00002 0.00011 0.00086 0.00097 -3.14136 D11 3.11463 -0.00003 -0.00026 -0.00148 -0.00174 3.11288 D12 0.98240 -0.00001 -0.00020 -0.00131 -0.00151 0.98089 D13 -1.03456 -0.00005 -0.00039 -0.00142 -0.00181 -1.03637 D14 -1.04937 0.00001 0.00048 -0.00145 -0.00097 -1.05034 D15 3.10160 0.00004 0.00054 -0.00127 -0.00073 3.10086 D16 1.08463 0.00000 0.00035 -0.00139 -0.00103 1.08360 D17 1.00956 0.00000 0.00049 -0.00192 -0.00143 1.00813 D18 -1.12266 0.00002 0.00055 -0.00175 -0.00120 -1.12386 D19 -3.13962 -0.00002 0.00036 -0.00187 -0.00150 -3.14113 D20 0.00257 0.00000 0.00045 0.00054 0.00099 0.00356 D21 -3.14082 0.00000 0.00044 0.00029 0.00073 -3.14009 D22 2.13966 0.00004 0.00041 0.00085 0.00125 2.14092 D23 -1.00372 0.00003 0.00040 0.00060 0.00100 -1.00273 D24 -2.12891 -0.00003 0.00075 -0.00010 0.00065 -2.12826 D25 1.01089 -0.00003 0.00074 -0.00035 0.00039 1.01128 D26 3.14062 -0.00001 -0.00010 -0.00033 -0.00043 3.14019 D27 -0.00071 0.00000 -0.00015 -0.00004 -0.00019 -0.00090 D28 0.00090 -0.00001 -0.00009 -0.00007 -0.00016 0.00073 D29 -3.14043 0.00000 -0.00014 0.00022 0.00008 -3.14035 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.015634 0.001800 NO RMS Displacement 0.003687 0.001200 NO Predicted change in Energy=-1.035205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849828 -0.621521 0.045290 2 6 0 -0.346152 -0.754445 0.014228 3 6 0 0.327856 0.634097 -0.026304 4 6 0 1.840802 0.615080 -0.020331 5 6 0 2.616171 -0.448319 0.011558 6 6 0 -2.658390 -1.019685 -0.913719 7 1 0 -2.255988 -0.149978 0.924180 8 1 0 -0.044960 -1.330337 -0.853127 9 1 0 -0.010946 -1.284608 0.900573 10 1 0 -0.012672 1.218774 0.825328 11 1 0 -0.012483 1.158495 -0.914985 12 1 0 2.296594 1.590313 -0.047384 13 1 0 3.685666 -0.356816 0.011622 14 1 0 2.230036 -1.448687 0.038344 15 1 0 -3.722000 -0.891282 -0.847653 16 1 0 -2.290057 -1.493995 -1.804856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509860 0.000000 3 C 2.514759 1.544014 0.000000 4 C 3.892845 2.580613 1.513077 0.000000 5 C 4.469484 2.978100 2.531688 1.316447 0.000000 6 C 1.316056 2.505570 3.527062 4.869633 5.385498 7 H 1.076925 2.200197 2.862594 4.273302 4.965866 8 H 2.137082 1.083824 2.163708 2.834484 2.933813 9 H 2.133701 1.085837 2.157619 2.808176 2.896804 10 H 2.714827 2.159325 1.087696 2.124842 3.217489 11 H 2.732476 2.152700 1.086544 2.128467 3.217166 12 H 4.700385 3.533524 2.188772 1.076827 2.064370 13 H 5.541921 4.051378 3.501176 2.085455 1.073402 14 H 4.162877 2.668201 2.821428 2.100971 1.072638 15 H 2.091686 3.486821 4.404853 5.822230 6.411464 16 H 2.092380 2.763109 3.813856 4.969580 5.335155 6 7 8 9 10 6 C 0.000000 7 H 2.072725 0.000000 8 H 2.632525 3.072574 0.000000 9 H 3.220372 2.515583 1.754626 0.000000 10 H 3.877474 2.629776 3.052248 2.504513 0.000000 11 H 3.427141 3.182444 2.489813 3.043848 1.741357 12 H 5.666965 4.969764 3.829138 3.806381 2.496473 13 H 6.445362 6.014881 3.951342 3.913563 4.101500 14 H 4.998717 4.753500 2.446291 2.406733 3.572734 15 H 1.073368 2.416219 3.703164 4.121034 4.583701 16 H 1.074599 3.042233 2.443979 3.543662 4.411742 11 12 13 14 15 11 H 0.000000 12 H 2.504203 0.000000 13 H 4.102569 2.392553 0.000000 14 H 3.568631 3.040936 1.819822 0.000000 15 H 4.238707 6.559133 7.476465 6.043379 0.000000 16 H 3.607620 5.799917 6.348388 4.881669 1.824818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834237 0.110217 0.402798 2 6 0 -0.403864 -0.358286 0.283567 3 6 0 0.531332 0.816476 -0.076051 4 6 0 1.998391 0.461571 -0.181799 5 6 0 2.537397 -0.726233 -0.003962 6 6 0 -2.813198 -0.256614 -0.396623 7 1 0 -2.029991 0.804765 1.202204 8 1 0 -0.330188 -1.127530 -0.476373 9 1 0 -0.083839 -0.788975 1.227565 10 1 0 0.419403 1.600218 0.669806 11 1 0 0.204863 1.242377 -1.020829 12 1 0 2.638288 1.290826 -0.431650 13 1 0 3.595505 -0.877143 -0.103085 14 1 0 1.960005 -1.595196 0.245183 15 1 0 -3.812776 0.115362 -0.275807 16 1 0 -2.656196 -0.947484 -1.204592 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491373 1.5417566 1.4520202 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3624014250 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970480 A.U. after 9 cycles Convg = 0.4311D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045035 -0.000027147 0.000022229 2 6 0.000025225 0.000155095 -0.000069056 3 6 -0.000113271 -0.000138918 0.000023553 4 6 0.000027464 -0.000017103 -0.000006866 5 6 -0.000017090 -0.000002409 -0.000008692 6 6 0.000009128 -0.000031961 0.000033830 7 1 -0.000015127 0.000014972 -0.000003074 8 1 0.000014473 -0.000023464 0.000005348 9 1 -0.000000765 -0.000021977 0.000016506 10 1 0.000007517 0.000033032 0.000004887 11 1 0.000015211 0.000020377 -0.000004994 12 1 -0.000009137 0.000011807 0.000001196 13 1 0.000008444 0.000004188 0.000004960 14 1 -0.000003165 -0.000008809 0.000000938 15 1 0.000001610 0.000019387 -0.000007117 16 1 0.000004448 0.000012929 -0.000013648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155095 RMS 0.000039316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000125058 RMS 0.000020376 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.15D-06 DEPred=-1.04D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 1.99D-02 DXNew= 6.5744D-01 5.9574D-02 Trust test= 1.11D+00 RLast= 1.99D-02 DXMaxT set to 3.91D-01 Eigenvalues --- 0.00207 0.00315 0.00580 0.01676 0.01899 Eigenvalues --- 0.03180 0.03193 0.03219 0.03810 0.04192 Eigenvalues --- 0.04559 0.05360 0.05453 0.08758 0.09687 Eigenvalues --- 0.12762 0.13150 0.15737 0.15999 0.16002 Eigenvalues --- 0.16061 0.16111 0.16291 0.20381 0.22200 Eigenvalues --- 0.23202 0.25293 0.28782 0.31600 0.32541 Eigenvalues --- 0.35159 0.35204 0.35280 0.35910 0.36464 Eigenvalues --- 0.36667 0.36817 0.36937 0.37073 0.37344 Eigenvalues --- 0.62862 0.649071000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.58059986D-08. DIIS coeffs: 0.98256 0.07196 -0.09359 0.02383 0.01523 Iteration 1 RMS(Cart)= 0.00027583 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85322 -0.00005 -0.00009 -0.00006 -0.00015 2.85307 R2 2.48699 -0.00002 -0.00007 0.00005 -0.00002 2.48697 R3 2.03509 0.00001 0.00007 -0.00003 0.00004 2.03513 R4 2.91776 -0.00013 -0.00020 -0.00030 -0.00050 2.91726 R5 2.04813 0.00001 0.00009 -0.00005 0.00004 2.04817 R6 2.05193 0.00002 0.00001 0.00008 0.00010 2.05203 R7 2.85930 0.00001 0.00005 -0.00002 0.00003 2.85933 R8 2.05545 0.00002 0.00000 0.00005 0.00005 2.05550 R9 2.05327 0.00001 0.00000 0.00003 0.00003 2.05330 R10 2.48772 0.00000 0.00000 -0.00001 -0.00001 2.48771 R11 2.03491 0.00001 0.00000 0.00003 0.00003 2.03494 R12 2.02844 0.00001 0.00000 0.00003 0.00002 2.02846 R13 2.02699 0.00001 -0.00002 0.00004 0.00003 2.02702 R14 2.02837 0.00000 0.00001 0.00001 0.00001 2.02839 R15 2.03070 0.00001 0.00001 0.00001 0.00001 2.03071 A1 2.17759 -0.00002 0.00002 -0.00001 0.00001 2.17760 A2 2.01633 0.00002 0.00004 0.00004 0.00008 2.01641 A3 2.08916 -0.00001 -0.00006 -0.00003 -0.00010 2.08906 A4 1.93490 0.00000 0.00010 0.00003 0.00012 1.93502 A5 1.91772 0.00001 0.00016 -0.00004 0.00012 1.91783 A6 1.91095 -0.00001 -0.00030 0.00012 -0.00018 1.91077 A7 1.91296 0.00001 0.00011 0.00003 0.00014 1.91310 A8 1.90261 0.00001 0.00000 0.00001 0.00001 1.90262 A9 1.88391 -0.00001 -0.00007 -0.00015 -0.00023 1.88369 A10 2.00985 -0.00004 -0.00008 -0.00013 -0.00022 2.00964 A11 1.90307 0.00003 0.00009 0.00024 0.00033 1.90339 A12 1.89523 0.00003 0.00006 0.00018 0.00024 1.89547 A13 1.89306 0.00000 -0.00004 -0.00004 -0.00007 1.89298 A14 1.89916 0.00000 0.00000 -0.00020 -0.00020 1.89896 A15 1.85761 -0.00001 -0.00003 -0.00004 -0.00007 1.85753 A16 2.21328 -0.00001 0.00014 -0.00015 -0.00002 2.21326 A17 1.99517 -0.00001 -0.00008 0.00000 -0.00007 1.99510 A18 2.07473 0.00002 -0.00006 0.00015 0.00009 2.07482 A19 2.11529 0.00000 -0.00003 -0.00002 -0.00005 2.11523 A20 2.14353 0.00000 0.00004 0.00000 0.00004 2.14357 A21 2.02437 0.00000 -0.00001 0.00003 0.00002 2.02438 A22 2.12675 0.00000 -0.00013 0.00010 -0.00003 2.12672 A23 2.12615 0.00000 0.00013 -0.00009 0.00004 2.12619 A24 2.03028 0.00000 0.00000 -0.00001 0.00000 2.03028 D1 1.99804 0.00000 0.00049 -0.00057 -0.00007 1.99797 D2 -0.11913 -0.00001 0.00018 -0.00059 -0.00041 -0.11954 D3 -2.18534 0.00000 0.00036 -0.00046 -0.00010 -2.18544 D4 -1.12816 0.00001 0.00051 -0.00021 0.00030 -1.12786 D5 3.03785 0.00000 0.00020 -0.00024 -0.00004 3.03781 D6 0.97164 0.00001 0.00038 -0.00010 0.00027 0.97191 D7 -3.12862 0.00002 -0.00001 0.00055 0.00054 -3.12808 D8 0.01622 -0.00001 -0.00040 0.00023 -0.00017 0.01605 D9 -0.00302 0.00001 -0.00003 0.00019 0.00015 -0.00286 D10 -3.14136 -0.00002 -0.00042 -0.00014 -0.00056 3.14127 D11 3.11288 0.00000 -0.00027 0.00025 -0.00002 3.11287 D12 0.98089 0.00000 -0.00023 0.00021 -0.00002 0.98088 D13 -1.03637 -0.00002 -0.00028 0.00004 -0.00024 -1.03661 D14 -1.05034 0.00001 0.00007 0.00024 0.00030 -1.05003 D15 3.10086 0.00001 0.00010 0.00020 0.00030 3.10117 D16 1.08360 0.00000 0.00006 0.00002 0.00008 1.08368 D17 1.00813 0.00001 0.00004 0.00008 0.00012 1.00824 D18 -1.12386 0.00001 0.00008 0.00004 0.00012 -1.12374 D19 -3.14113 -0.00001 0.00003 -0.00014 -0.00011 -3.14123 D20 0.00356 0.00000 -0.00003 0.00021 0.00017 0.00373 D21 -3.14009 0.00000 0.00003 0.00016 0.00019 -3.13990 D22 2.14092 0.00001 0.00000 0.00039 0.00039 2.14131 D23 -1.00273 0.00001 0.00006 0.00035 0.00041 -1.00232 D24 -2.12826 -0.00001 -0.00005 0.00022 0.00016 -2.12810 D25 1.01128 -0.00001 0.00001 0.00017 0.00018 1.01146 D26 3.14019 0.00000 0.00004 0.00008 0.00012 3.14031 D27 -0.00090 0.00000 -0.00004 0.00006 0.00002 -0.00088 D28 0.00073 0.00000 -0.00003 0.00013 0.00010 0.00083 D29 -3.14035 0.00000 -0.00011 0.00011 0.00000 -3.14036 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-9.037887D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0769 -DE/DX = 0.0 ! ! R4 R(2,3) 1.544 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0838 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0858 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5131 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0877 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0865 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3164 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0768 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0726 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.7669 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.5273 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.6999 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.8614 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.877 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.4895 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.6048 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.0115 -DE/DX = 0.0 ! ! A9 A(8,2,9) 107.9401 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.156 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.0377 -DE/DX = 0.0 ! ! A12 A(2,3,11) 108.5884 -DE/DX = 0.0 ! ! A13 A(4,3,10) 108.4641 -DE/DX = 0.0 ! ! A14 A(4,3,11) 108.8141 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.4329 -DE/DX = 0.0 ! ! A16 A(3,4,5) 126.8114 -DE/DX = 0.0 ! ! A17 A(3,4,12) 114.3151 -DE/DX = 0.0 ! ! A18 A(5,4,12) 118.8734 -DE/DX = 0.0 ! ! A19 A(4,5,13) 121.1971 -DE/DX = 0.0 ! ! A20 A(4,5,14) 122.8153 -DE/DX = 0.0 ! ! A21 A(13,5,14) 115.9876 -DE/DX = 0.0 ! ! A22 A(1,6,15) 121.8538 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.8193 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3267 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 114.4794 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -6.8257 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -125.211 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -64.6387 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 174.0561 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) 55.6709 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -179.2568 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) 0.9295 -DE/DX = 0.0 ! ! D9 D(7,1,6,15) -0.1729 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 180.0134 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 178.3549 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 56.201 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -59.3797 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -60.1798 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) 177.6663 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) 62.0856 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 57.7613 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -64.3925 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -179.9732 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.2037 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) -179.9138 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 122.6655 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) -57.452 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) -121.9405 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) 57.942 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) 179.9198 -DE/DX = 0.0 ! ! D27 D(3,4,5,14) -0.0513 -DE/DX = 0.0 ! ! D28 D(12,4,5,13) 0.042 -DE/DX = 0.0 ! ! D29 D(12,4,5,14) -179.9291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849828 -0.621521 0.045290 2 6 0 -0.346152 -0.754445 0.014228 3 6 0 0.327856 0.634097 -0.026304 4 6 0 1.840802 0.615080 -0.020331 5 6 0 2.616171 -0.448319 0.011558 6 6 0 -2.658390 -1.019685 -0.913719 7 1 0 -2.255988 -0.149978 0.924180 8 1 0 -0.044960 -1.330337 -0.853127 9 1 0 -0.010946 -1.284608 0.900573 10 1 0 -0.012672 1.218774 0.825328 11 1 0 -0.012483 1.158495 -0.914985 12 1 0 2.296594 1.590313 -0.047384 13 1 0 3.685666 -0.356816 0.011622 14 1 0 2.230036 -1.448687 0.038344 15 1 0 -3.722000 -0.891282 -0.847653 16 1 0 -2.290057 -1.493995 -1.804856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509860 0.000000 3 C 2.514759 1.544014 0.000000 4 C 3.892845 2.580613 1.513077 0.000000 5 C 4.469484 2.978100 2.531688 1.316447 0.000000 6 C 1.316056 2.505570 3.527062 4.869633 5.385498 7 H 1.076925 2.200197 2.862594 4.273302 4.965866 8 H 2.137082 1.083824 2.163708 2.834484 2.933813 9 H 2.133701 1.085837 2.157619 2.808176 2.896804 10 H 2.714827 2.159325 1.087696 2.124842 3.217489 11 H 2.732476 2.152700 1.086544 2.128467 3.217166 12 H 4.700385 3.533524 2.188772 1.076827 2.064370 13 H 5.541921 4.051378 3.501176 2.085455 1.073402 14 H 4.162877 2.668201 2.821428 2.100971 1.072638 15 H 2.091686 3.486821 4.404853 5.822230 6.411464 16 H 2.092380 2.763109 3.813856 4.969580 5.335155 6 7 8 9 10 6 C 0.000000 7 H 2.072725 0.000000 8 H 2.632525 3.072574 0.000000 9 H 3.220372 2.515583 1.754626 0.000000 10 H 3.877474 2.629776 3.052248 2.504513 0.000000 11 H 3.427141 3.182444 2.489813 3.043848 1.741357 12 H 5.666965 4.969764 3.829138 3.806381 2.496473 13 H 6.445362 6.014881 3.951342 3.913563 4.101500 14 H 4.998717 4.753500 2.446291 2.406733 3.572734 15 H 1.073368 2.416219 3.703164 4.121034 4.583701 16 H 1.074599 3.042233 2.443979 3.543662 4.411742 11 12 13 14 15 11 H 0.000000 12 H 2.504203 0.000000 13 H 4.102569 2.392553 0.000000 14 H 3.568631 3.040936 1.819822 0.000000 15 H 4.238707 6.559133 7.476465 6.043379 0.000000 16 H 3.607620 5.799917 6.348388 4.881669 1.824818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834237 0.110217 0.402798 2 6 0 -0.403864 -0.358286 0.283567 3 6 0 0.531332 0.816476 -0.076051 4 6 0 1.998391 0.461571 -0.181799 5 6 0 2.537397 -0.726233 -0.003962 6 6 0 -2.813198 -0.256614 -0.396623 7 1 0 -2.029991 0.804765 1.202204 8 1 0 -0.330188 -1.127530 -0.476373 9 1 0 -0.083839 -0.788975 1.227565 10 1 0 0.419403 1.600218 0.669806 11 1 0 0.204863 1.242377 -1.020829 12 1 0 2.638288 1.290826 -0.431650 13 1 0 3.595505 -0.877143 -0.103085 14 1 0 1.960005 -1.595196 0.245183 15 1 0 -3.812776 0.115362 -0.275807 16 1 0 -2.656196 -0.947484 -1.204592 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491373 1.5417566 1.4520202 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17284 -11.16971 -11.16689 -11.15760 Alpha occ. eigenvalues -- -11.15600 -1.10015 -1.05218 -0.97378 -0.87780 Alpha occ. eigenvalues -- -0.76263 -0.74047 -0.65815 -0.64113 -0.60017 Alpha occ. eigenvalues -- -0.59725 -0.56298 -0.50646 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46506 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19465 0.27719 0.29557 0.30170 Alpha virt. eigenvalues -- 0.31641 0.33333 0.34893 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42070 0.51827 0.52919 Alpha virt. eigenvalues -- 0.60226 0.61151 0.87160 0.89736 0.92708 Alpha virt. eigenvalues -- 0.96652 0.97533 0.99315 1.03586 1.07125 Alpha virt. eigenvalues -- 1.07809 1.09908 1.11734 1.12616 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20390 1.29484 1.33211 1.33786 Alpha virt. eigenvalues -- 1.36376 1.39251 1.39776 1.40971 1.43590 Alpha virt. eigenvalues -- 1.44923 1.49749 1.62181 1.63095 1.67514 Alpha virt. eigenvalues -- 1.73420 1.76177 1.99738 2.08578 2.22871 Alpha virt. eigenvalues -- 2.62214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262763 0.281995 -0.087207 0.003907 -0.000019 0.545342 2 C 0.281995 5.442411 0.243161 -0.065658 -0.004994 -0.080861 3 C -0.087207 0.243161 5.454747 0.270198 -0.070857 0.000864 4 C 0.003907 -0.065658 0.270198 5.243225 0.546091 -0.000027 5 C -0.000019 -0.004994 -0.070857 0.546091 5.208900 0.000000 6 C 0.545342 -0.080861 0.000864 -0.000027 0.000000 5.195990 7 H 0.398008 -0.040228 -0.000213 -0.000039 0.000000 -0.041039 8 H -0.048451 0.391854 -0.042662 -0.000163 0.000925 0.001750 9 H -0.046776 0.385752 -0.049062 0.000405 0.000793 0.001044 10 H -0.000280 -0.044991 0.384043 -0.048994 0.001086 0.000221 11 H 0.000280 -0.043916 0.381408 -0.046830 0.000891 0.000937 12 H -0.000037 0.002250 -0.041546 0.403690 -0.044319 0.000000 13 H 0.000000 0.000052 0.002538 -0.051176 0.397241 0.000000 14 H 0.000034 0.000925 -0.002890 -0.051098 0.398957 -0.000001 15 H -0.051230 0.002643 -0.000070 0.000001 0.000000 0.395943 16 H -0.054687 -0.001941 0.000070 -0.000002 0.000000 0.399756 7 8 9 10 11 12 1 C 0.398008 -0.048451 -0.046776 -0.000280 0.000280 -0.000037 2 C -0.040228 0.391854 0.385752 -0.044991 -0.043916 0.002250 3 C -0.000213 -0.042662 -0.049062 0.384043 0.381408 -0.041546 4 C -0.000039 -0.000163 0.000405 -0.048994 -0.046830 0.403690 5 C 0.000000 0.000925 0.000793 0.001086 0.000891 -0.044319 6 C -0.041039 0.001750 0.001044 0.000221 0.000937 0.000000 7 H 0.459693 0.002180 -0.000627 0.001522 0.000202 0.000000 8 H 0.002180 0.493008 -0.024272 0.003087 -0.002017 -0.000008 9 H -0.000627 -0.024272 0.505872 -0.001962 0.003376 -0.000012 10 H 0.001522 0.003087 -0.001962 0.515715 -0.027948 -0.000779 11 H 0.000202 -0.002017 0.003376 -0.027948 0.503649 -0.000705 12 H 0.000000 -0.000008 -0.000012 -0.000779 -0.000705 0.461659 13 H 0.000000 -0.000016 -0.000017 -0.000052 -0.000050 -0.002686 14 H 0.000000 0.000385 0.000507 0.000055 0.000057 0.002227 15 H -0.002104 0.000056 -0.000061 0.000000 -0.000011 0.000000 16 H 0.002308 0.002215 0.000060 0.000004 0.000070 0.000000 13 14 15 16 1 C 0.000000 0.000034 -0.051230 -0.054687 2 C 0.000052 0.000925 0.002643 -0.001941 3 C 0.002538 -0.002890 -0.000070 0.000070 4 C -0.051176 -0.051098 0.000001 -0.000002 5 C 0.397241 0.398957 0.000000 0.000000 6 C 0.000000 -0.000001 0.395943 0.399756 7 H 0.000000 0.000000 -0.002104 0.002308 8 H -0.000016 0.000385 0.000056 0.002215 9 H -0.000017 0.000507 -0.000061 0.000060 10 H -0.000052 0.000055 0.000000 0.000004 11 H -0.000050 0.000057 -0.000011 0.000070 12 H -0.002686 0.002227 0.000000 0.000000 13 H 0.465272 -0.022205 0.000000 0.000000 14 H -0.022205 0.464376 0.000000 0.000000 15 H 0.000000 0.000000 0.466388 -0.021590 16 H 0.000000 0.000000 -0.021590 0.468378 Mulliken atomic charges: 1 1 C -0.203642 2 C -0.468455 3 C -0.442522 4 C -0.203530 5 C -0.434693 6 C -0.419920 7 H 0.220336 8 H 0.222131 9 H 0.224981 10 H 0.219274 11 H 0.230607 12 H 0.220267 13 H 0.211099 14 H 0.208671 15 H 0.210036 16 H 0.205362 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016693 2 C -0.021344 3 C 0.007359 4 C 0.016737 5 C -0.014924 6 C -0.004522 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0279 Y= 0.2903 Z= 0.0438 Tot= 0.2949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4123 YY= -38.1437 ZZ= -40.2025 XY= -0.2799 XZ= -0.0054 YZ= 0.8470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5072 YY= 0.7758 ZZ= -1.2830 XY= -0.2799 XZ= -0.0054 YZ= 0.8470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5927 YYY= 0.0900 ZZZ= 0.7335 XYY= 4.5107 XXY= 2.5033 XXZ= -3.7590 XZZ= -4.2729 YZZ= 0.6300 YYZ= -0.0366 XYZ= -5.0304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0793 YYYY= -142.4225 ZZZZ= -81.5552 XXXY= -13.2828 XXXZ= 0.6201 YYYX= -0.3545 YYYZ= 1.4668 ZZZX= 1.0803 ZZZY= 1.8029 XXYY= -182.6342 XXZZ= -185.1361 YYZZ= -35.7194 XXYZ= 5.6818 YYXZ= 0.7681 ZZXY= 1.9137 N-N= 2.153624014250D+02 E-N=-9.688919562147D+02 KE= 2.312793875024D+02 1|1|UNPC-CH-LAPTOP-19|FOpt|RHF|3-21G|C6H10|PB307|23-Mar-2010|0||# opt hf/3-21g geom=connectivity||[No Title]||0,1|C,-1.8498279432,-0.6215212 968,0.0452902209|C,-0.3461517106,-0.7544452921,0.0142282962|C,0.327856 241,0.6340974739,-0.0263040249|C,1.8408022422,0.6150801392,-0.02033134 31|C,2.6161711474,-0.4483193536,0.0115576986|C,-2.6583895561,-1.019685 1963,-0.9137187609|H,-2.2559881862,-0.1499783163,0.9241801934|H,-0.044 9602336,-1.3303371611,-0.8531273743|H,-0.0109461317,-1.2846082351,0.90 05728961|H,-0.0126719451,1.2187737002,0.8253278521|H,-0.0124825429,1.1 584954857,-0.9149854728|H,2.2965943016,1.5903125463,-0.0473843524|H,3. 6856656254,-0.3568155239,0.0116219685|H,2.2300364676,-1.4486865265,0.0 383444322|H,-3.7220002735,-0.8912815371,-0.8476534622|H,-2.2900574721, -1.4939947364,-1.8048561175||Version=IA32W-G09RevA.02|State=1-A|HF=-23 1.6909705|RMSD=4.311e-009|RMSF=3.932e-005|Dipole=-0.0161528,0.1084814, 0.0378275|Quadrupole=0.4915863,0.1957251,-0.6873114,-0.264921,-0.08749 96,0.8235792|PG=C01 [X(C6H10)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 23 20:53:11 2010.