Entering Link 1 = C:\G09W\l1.exe PID= 2140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, 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, T. Keith, 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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Mar-2012 ****************************************** %mem=250MB %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\ew109_r eact_gauche_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; -------------- react_gauche_4 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51258 -0.57414 1.02195 H -0.45499 -1.0759 1.98522 H -1.51589 -0.16214 0.95783 C 0.51258 0.57414 1.02195 H 0.45499 1.0759 1.98522 H 1.51589 0.16214 0.95783 C 0.33975 1.63166 -0.04877 H 0.3794 1.24746 -1.05429 C -0.33975 -1.63166 -0.04877 H -0.3794 -1.24746 -1.05429 C -0.15361 -2.92164 0.13203 H -0.06781 -3.3613 1.10588 H -0.06281 -3.59216 -0.70146 C 0.15361 2.92164 0.13203 H 0.06781 3.3613 1.10588 H 0.06281 3.59216 -0.70146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 estimate D2E/DX2 ! ! R2 R(1,3) 1.0865 estimate D2E/DX2 ! ! R3 R(1,4) 1.5393 estimate D2E/DX2 ! ! R4 R(1,9) 1.5148 estimate D2E/DX2 ! ! R5 R(4,5) 1.0876 estimate D2E/DX2 ! ! R6 R(4,6) 1.0865 estimate D2E/DX2 ! ! R7 R(4,7) 1.5148 estimate D2E/DX2 ! ! R8 R(7,8) 1.0772 estimate D2E/DX2 ! ! R9 R(7,14) 1.3158 estimate D2E/DX2 ! ! R10 R(9,10) 1.0772 estimate D2E/DX2 ! ! R11 R(9,11) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0719 estimate D2E/DX2 ! ! R13 R(11,13) 1.0736 estimate D2E/DX2 ! ! R14 R(14,15) 1.0719 estimate D2E/DX2 ! ! R15 R(14,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0268 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.9913 estimate D2E/DX2 ! ! A3 A(2,1,9) 107.3319 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3977 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.1697 estimate D2E/DX2 ! ! A6 A(4,1,9) 116.41 estimate D2E/DX2 ! ! A7 A(1,4,5) 107.9913 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3977 estimate D2E/DX2 ! ! A9 A(1,4,7) 116.41 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.0268 estimate D2E/DX2 ! ! A11 A(5,4,7) 107.3319 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.1697 estimate D2E/DX2 ! ! A13 A(4,7,8) 113.9929 estimate D2E/DX2 ! ! A14 A(4,7,14) 127.1158 estimate D2E/DX2 ! ! A15 A(8,7,14) 118.8913 estimate D2E/DX2 ! ! A16 A(1,9,10) 113.9929 estimate D2E/DX2 ! ! A17 A(1,9,11) 127.1158 estimate D2E/DX2 ! ! A18 A(10,9,11) 118.8913 estimate D2E/DX2 ! ! A19 A(9,11,12) 122.5645 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.1712 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.2567 estimate D2E/DX2 ! ! A22 A(7,14,15) 122.5645 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.1712 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2567 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -42.7605 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 72.2066 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -163.491 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 72.2066 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -172.8263 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -48.5238 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -163.491 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -48.5238 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 75.7786 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 0.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 65.5002 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -114.4998 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -58.9188 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 121.0812 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -58.9188 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 121.0812 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 0.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 65.5002 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -114.4998 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -2.3529 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 178.6826 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 177.6471 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -1.3174 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -2.3529 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 178.6826 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 177.6471 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -1.3174 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 -0.512579 -0.574142 1.021950 2 1 0 -0.454992 -1.075899 1.985223 3 1 0 -1.515895 -0.162145 0.957835 4 6 0 0.512579 0.574142 1.021950 5 1 0 0.454992 1.075899 1.985223 6 1 0 1.515895 0.162145 0.957835 7 6 0 0.339753 1.631662 -0.048771 8 1 0 0.379402 1.247462 -1.054293 9 6 0 -0.339753 -1.631662 -0.048771 10 1 0 -0.379402 -1.247462 -1.054293 11 6 0 -0.153608 -2.921644 0.132027 12 1 0 -0.067812 -3.361302 1.105884 13 1 0 -0.062810 -3.592164 -0.701458 14 6 0 0.153608 2.921644 0.132027 15 1 0 0.067812 3.361302 1.105884 16 1 0 0.062810 3.592164 -0.701458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087645 0.000000 3 H 1.086506 1.736660 0.000000 4 C 1.539320 2.141664 2.158920 0.000000 5 H 2.141664 2.336302 2.544145 1.087645 0.000000 6 H 2.158920 2.544145 3.049084 1.086506 1.736660 7 C 2.595859 3.478453 2.770276 1.514814 2.111701 8 H 2.902526 3.915722 3.102870 2.186751 3.045292 9 C 1.514814 2.111701 2.134490 2.595859 3.478453 10 H 2.186751 3.045292 2.553074 2.902526 3.915722 11 C 2.536058 2.632858 3.186318 3.668282 4.448043 12 H 2.823672 2.479155 3.514750 3.978897 4.553605 13 H 3.504409 3.701843 4.077957 4.545251 5.410839 14 C 3.668282 4.448043 3.602632 2.536058 2.632858 15 H 3.978897 4.553605 3.865841 2.823672 2.479155 16 H 4.545251 5.410839 4.397772 3.504409 3.701843 6 7 8 9 10 6 H 0.000000 7 C 2.134490 0.000000 8 H 2.553074 1.077153 0.000000 9 C 2.770276 3.333319 3.133307 0.000000 10 H 3.102870 3.133307 2.607762 1.077153 0.000000 11 C 3.602632 4.583524 4.367253 1.315823 2.064274 12 H 3.865841 5.140918 5.109508 2.097340 3.038384 13 H 4.397772 5.279812 4.872578 2.084769 2.392144 14 C 3.186318 1.315823 2.064274 4.583524 4.367253 15 H 3.514750 2.097340 3.038384 5.140918 5.109508 16 H 4.077957 2.084769 2.392144 5.279812 4.872578 11 12 13 14 15 11 C 0.000000 12 H 1.071942 0.000000 13 H 1.073563 1.822034 0.000000 14 C 5.851359 6.361827 6.570482 0.000000 15 H 6.361827 6.723973 7.185697 1.071942 0.000000 16 H 6.570482 7.185697 7.185426 1.073563 1.822034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447749 0.626017 0.633931 2 1 0 0.336447 1.118651 1.597204 3 1 0 1.489607 0.324496 0.569816 4 6 0 -0.447749 -0.626017 0.633931 5 1 0 -0.336447 -1.118651 1.597204 6 1 0 -1.489607 -0.324496 0.569816 7 6 0 -0.162010 -1.658767 -0.436789 8 1 0 -0.242816 -1.281073 -1.442312 9 6 0 0.162010 1.658767 -0.436789 10 1 0 0.242816 1.281073 -1.442312 11 6 0 -0.162010 2.921190 -0.255992 12 1 0 -0.294668 3.349048 0.717866 13 1 0 -0.324510 3.578027 -1.089476 14 6 0 0.162010 -2.921190 -0.255992 15 1 0 0.294668 -3.349048 0.717866 16 1 0 0.324510 -3.578027 -1.089476 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4817407 1.4607357 1.3887519 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.3655495410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.688107916 A.U. after 11 cycles Convg = 0.4769D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17384 -11.16984 -11.16962 -11.15894 Alpha occ. eigenvalues -- -11.15892 -1.09702 -1.05279 -0.98125 -0.86939 Alpha occ. eigenvalues -- -0.77345 -0.74119 -0.65104 -0.64387 -0.61199 Alpha occ. eigenvalues -- -0.57874 -0.55522 -0.53252 -0.51103 -0.47507 Alpha occ. eigenvalues -- -0.45350 -0.37174 -0.35660 Alpha virt. eigenvalues -- 0.18424 0.19144 0.28065 0.29183 0.30925 Alpha virt. eigenvalues -- 0.32867 0.33252 0.33404 0.33750 0.38335 Alpha virt. eigenvalues -- 0.38472 0.41280 0.44875 0.50630 0.53245 Alpha virt. eigenvalues -- 0.58582 0.61659 0.83503 0.91449 0.94506 Alpha virt. eigenvalues -- 0.95637 0.98503 1.00452 1.02362 1.02808 Alpha virt. eigenvalues -- 1.09223 1.10526 1.11698 1.12232 1.14206 Alpha virt. eigenvalues -- 1.15638 1.20324 1.27169 1.31220 1.33499 Alpha virt. eigenvalues -- 1.34940 1.36877 1.38112 1.41130 1.43083 Alpha virt. eigenvalues -- 1.43689 1.45136 1.61621 1.64402 1.70918 Alpha virt. eigenvalues -- 1.74225 1.76146 1.98367 2.10006 2.30027 Alpha virt. eigenvalues -- 2.49748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449259 0.391298 0.382331 0.243034 -0.041025 -0.047076 2 H 0.391298 0.504599 -0.024043 -0.041025 -0.003956 -0.000014 3 H 0.382331 -0.024043 0.501250 -0.047076 -0.000014 0.003274 4 C 0.243034 -0.041025 -0.047076 5.449259 0.391298 0.382331 5 H -0.041025 -0.003956 -0.000014 0.391298 0.504599 -0.024043 6 H -0.047076 -0.000014 0.003274 0.382331 -0.024043 0.501250 7 C -0.075504 0.003460 -0.000688 0.267177 -0.056053 -0.047012 8 H -0.000720 -0.000038 0.000357 -0.043196 0.002595 -0.000291 9 C 0.267177 -0.056053 -0.047012 -0.075504 0.003460 -0.000688 10 H -0.043196 0.002595 -0.000291 -0.000720 -0.000038 0.000357 11 C -0.069927 0.001478 0.000351 0.000647 -0.000027 0.000636 12 H -0.001455 0.002460 0.000056 0.000016 -0.000002 0.000036 13 H 0.002493 0.000052 -0.000063 -0.000060 0.000000 -0.000008 14 C 0.000647 -0.000027 0.000636 -0.069927 0.001478 0.000351 15 H 0.000016 -0.000002 0.000036 -0.001455 0.002460 0.000056 16 H -0.000060 0.000000 -0.000008 0.002493 0.000052 -0.000063 7 8 9 10 11 12 1 C -0.075504 -0.000720 0.267177 -0.043196 -0.069927 -0.001455 2 H 0.003460 -0.000038 -0.056053 0.002595 0.001478 0.002460 3 H -0.000688 0.000357 -0.047012 -0.000291 0.000351 0.000056 4 C 0.267177 -0.043196 -0.075504 -0.000720 0.000647 0.000016 5 H -0.056053 0.002595 0.003460 -0.000038 -0.000027 -0.000002 6 H -0.047012 -0.000291 -0.000688 0.000357 0.000636 0.000036 7 C 5.264130 0.397304 0.002841 0.001184 0.000046 0.000001 8 H 0.397304 0.468922 0.001184 0.000666 0.000029 0.000000 9 C 0.002841 0.001184 5.264130 0.397304 0.552132 -0.053467 10 H 0.001184 0.000666 0.397304 0.468922 -0.044015 0.002405 11 C 0.000046 0.000029 0.552132 -0.044015 5.187895 0.397911 12 H 0.000001 0.000000 -0.053467 0.002405 0.397911 0.468068 13 H 0.000001 -0.000001 -0.052668 -0.002381 0.397316 -0.021679 14 C 0.552132 -0.044015 0.000046 0.000029 0.000000 0.000000 15 H -0.053467 0.002405 0.000001 0.000000 0.000000 0.000000 16 H -0.052668 -0.002381 0.000001 -0.000001 0.000000 0.000000 13 14 15 16 1 C 0.002493 0.000647 0.000016 -0.000060 2 H 0.000052 -0.000027 -0.000002 0.000000 3 H -0.000063 0.000636 0.000036 -0.000008 4 C -0.000060 -0.069927 -0.001455 0.002493 5 H 0.000000 0.001478 0.002460 0.000052 6 H -0.000008 0.000351 0.000056 -0.000063 7 C 0.000001 0.552132 -0.053467 -0.052668 8 H -0.000001 -0.044015 0.002405 -0.002381 9 C -0.052668 0.000046 0.000001 0.000001 10 H -0.002381 0.000029 0.000000 -0.000001 11 C 0.397316 0.000000 0.000000 0.000000 12 H -0.021679 0.000000 0.000000 0.000000 13 H 0.465299 0.000000 0.000000 0.000000 14 C 0.000000 5.187895 0.397911 0.397316 15 H 0.000000 0.397911 0.468068 -0.021679 16 H 0.000000 0.397316 -0.021679 0.465299 Mulliken atomic charges: 1 1 C -0.457293 2 H 0.219218 3 H 0.230904 4 C -0.457293 5 H 0.219218 6 H 0.230904 7 C -0.202885 8 H 0.217180 9 C -0.202885 10 H 0.217180 11 C -0.424473 12 H 0.205651 13 H 0.211698 14 C -0.424473 15 H 0.205651 16 H 0.211698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007171 4 C -0.007171 7 C 0.014296 9 C 0.014296 11 C -0.007125 14 C -0.007125 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 885.3033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1527 Tot= 0.1527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9963 YY= -38.2875 ZZ= -36.6246 XY= -1.5441 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0269 YY= 0.6820 ZZ= 2.3449 XY= -1.5441 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1989 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4054 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2507 XYZ= 0.3572 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.7275 YYYY= -958.1495 ZZZZ= -129.3172 XXXY= 2.4869 XXXZ= 0.0000 YYYX= -27.9916 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -205.1762 XXZZ= -38.4277 YYZZ= -173.7595 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6425 N-N= 2.133655495410D+02 E-N=-9.648454766432D+02 KE= 2.312609844943D+02 Symmetry A KE= 1.167642763247D+02 Symmetry B KE= 1.144967081696D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.008033616 -0.013918111 0.008118123 2 1 0.000647224 0.001842924 0.000262985 3 1 0.000741109 0.001598719 -0.002114320 4 6 0.008033616 0.013918111 0.008118123 5 1 -0.000647224 -0.001842924 0.000262985 6 1 -0.000741109 -0.001598719 -0.002114320 7 6 -0.003123116 -0.012194737 -0.008619585 8 1 0.001503896 0.002017965 -0.001475579 9 6 0.003123116 0.012194737 -0.008619585 10 1 -0.001503896 -0.002017965 -0.001475579 11 6 0.001530045 0.002388315 0.001160641 12 1 -0.001774411 -0.000376875 0.002316547 13 1 0.000533358 -0.000016391 0.000351187 14 6 -0.001530045 -0.002388315 0.001160641 15 1 0.001774411 0.000376875 0.002316547 16 1 -0.000533358 0.000016391 0.000351187 ------------------------------------------------------------------- Cartesian Forces: Max 0.013918111 RMS 0.004980578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013017139 RMS 0.003661822 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. ITU= 0 Eigenvalues --- 0.00246 0.00570 0.00570 0.01677 0.01677 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09944 0.09944 Eigenvalues --- 0.13229 0.13229 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.28579 0.30872 0.30872 Eigenvalues --- 0.35086 0.35086 0.35220 0.35220 0.36341 Eigenvalues --- 0.36341 0.36783 0.36783 0.36986 0.36986 Eigenvalues --- 0.62984 0.62984 RFO step: Lambda=-5.65132272D-03 EMin= 2.45821790D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09952564 RMS(Int)= 0.00211108 Iteration 2 RMS(Cart)= 0.00392965 RMS(Int)= 0.00057119 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00057118 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057118 ClnCor: largest displacement from symmetrization is 4.73D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05535 -0.00058 0.00000 -0.00164 -0.00164 2.05372 R2 2.05320 0.00005 0.00000 0.00013 0.00013 2.05333 R3 2.90889 0.00189 0.00000 0.00649 0.00649 2.91538 R4 2.86258 -0.00385 0.00000 -0.01225 -0.01225 2.85034 R5 2.05535 -0.00058 0.00000 -0.00164 -0.00164 2.05372 R6 2.05320 0.00005 0.00000 0.00013 0.00013 2.05333 R7 2.86258 -0.00385 0.00000 -0.01225 -0.01225 2.85034 R8 2.03552 0.00071 0.00000 0.00193 0.00193 2.03746 R9 2.48655 -0.00139 0.00000 -0.00219 -0.00219 2.48436 R10 2.03552 0.00071 0.00000 0.00193 0.00193 2.03746 R11 2.48655 -0.00139 0.00000 -0.00219 -0.00219 2.48436 R12 2.02568 0.00212 0.00000 0.00564 0.00564 2.03131 R13 2.02874 -0.00022 0.00000 -0.00058 -0.00058 2.02816 R14 2.02568 0.00212 0.00000 0.00564 0.00564 2.03131 R15 2.02874 -0.00022 0.00000 -0.00058 -0.00058 2.02816 A1 1.85052 -0.00065 0.00000 0.02315 0.02299 1.87351 A2 1.88480 0.00239 0.00000 0.01773 0.01869 1.90349 A3 1.87330 0.00630 0.00000 0.04885 0.04932 1.92261 A4 1.90935 0.00265 0.00000 -0.00962 -0.01124 1.89811 A5 1.90537 0.00334 0.00000 -0.00588 -0.00796 1.89741 A6 2.03174 -0.01302 0.00000 -0.06480 -0.06547 1.96626 A7 1.88480 0.00239 0.00000 0.01773 0.01869 1.90349 A8 1.90935 0.00265 0.00000 -0.00962 -0.01124 1.89811 A9 2.03174 -0.01302 0.00000 -0.06480 -0.06547 1.96626 A10 1.85052 -0.00065 0.00000 0.02315 0.02299 1.87351 A11 1.87330 0.00630 0.00000 0.04885 0.04932 1.92261 A12 1.90537 0.00334 0.00000 -0.00588 -0.00796 1.89741 A13 1.98955 0.00710 0.00000 0.03501 0.03499 2.02454 A14 2.21859 -0.00976 0.00000 -0.04325 -0.04327 2.17532 A15 2.07504 0.00266 0.00000 0.00824 0.00822 2.08326 A16 1.98955 0.00710 0.00000 0.03501 0.03499 2.02454 A17 2.21859 -0.00976 0.00000 -0.04325 -0.04327 2.17532 A18 2.07504 0.00266 0.00000 0.00824 0.00822 2.08326 A19 2.13915 -0.00132 0.00000 -0.00786 -0.00798 2.13118 A20 2.11484 0.00097 0.00000 0.00595 0.00583 2.12067 A21 2.02906 0.00037 0.00000 0.00234 0.00222 2.03128 A22 2.13915 -0.00132 0.00000 -0.00786 -0.00798 2.13118 A23 2.11484 0.00097 0.00000 0.00595 0.00583 2.12067 A24 2.02906 0.00037 0.00000 0.00234 0.00222 2.03128 D1 -0.74631 -0.00091 0.00000 -0.06019 -0.06019 -0.80650 D2 1.26024 0.00100 0.00000 -0.02829 -0.02872 1.23152 D3 -2.85346 -0.00220 0.00000 -0.09392 -0.09350 -2.94695 D4 1.26024 0.00100 0.00000 -0.02829 -0.02872 1.23152 D5 -3.01639 0.00291 0.00000 0.00360 0.00275 -3.01364 D6 -0.84690 -0.00029 0.00000 -0.06203 -0.06203 -0.90893 D7 -2.85346 -0.00220 0.00000 -0.09392 -0.09350 -2.94695 D8 -0.84690 -0.00029 0.00000 -0.06203 -0.06203 -0.90893 D9 1.32259 -0.00350 0.00000 -0.12765 -0.12680 1.19578 D10 3.14159 0.00133 0.00000 -0.01051 -0.01010 3.13149 D11 0.00000 0.00160 0.00000 0.00160 0.00207 0.00207 D12 1.14319 -0.00289 0.00000 -0.06029 -0.06009 1.08311 D13 -1.99840 -0.00262 0.00000 -0.04818 -0.04792 -2.04632 D14 -1.02833 0.00063 0.00000 0.00702 0.00632 -1.02201 D15 2.11327 0.00091 0.00000 0.01913 0.01849 2.13175 D16 -1.02833 0.00063 0.00000 0.00702 0.00632 -1.02201 D17 2.11327 0.00091 0.00000 0.01913 0.01849 2.13175 D18 3.14159 0.00133 0.00000 -0.01051 -0.01010 3.13149 D19 0.00000 0.00160 0.00000 0.00160 0.00207 0.00207 D20 1.14319 -0.00289 0.00000 -0.06029 -0.06009 1.08311 D21 -1.99840 -0.00262 0.00000 -0.04818 -0.04792 -2.04632 D22 -0.04107 0.00145 0.00000 0.03587 0.03591 -0.00515 D23 3.11860 0.00032 0.00000 0.00581 0.00586 3.12446 D24 3.10053 0.00173 0.00000 0.04851 0.04846 -3.13420 D25 -0.02299 0.00060 0.00000 0.01845 0.01841 -0.00459 D26 -0.04107 0.00145 0.00000 0.03587 0.03591 -0.00515 D27 3.11860 0.00032 0.00000 0.00581 0.00586 3.12446 D28 3.10053 0.00173 0.00000 0.04851 0.04846 -3.13420 D29 -0.02299 0.00060 0.00000 0.01845 0.01841 -0.00459 Item Value Threshold Converged? Maximum Force 0.013017 0.000450 NO RMS Force 0.003662 0.000300 NO Maximum Displacement 0.287065 0.001800 NO RMS Displacement 0.102011 0.001200 NO Predicted change in Energy=-3.032464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520313 -0.569469 1.095699 2 1 0 -0.462152 -1.103387 2.040495 3 1 0 -1.513973 -0.134779 1.029919 4 6 0 0.520313 0.569469 1.095699 5 1 0 0.462152 1.103387 2.040495 6 1 0 1.513973 0.134779 1.029919 7 6 0 0.333831 1.526943 -0.054751 8 1 0 0.384286 1.095553 -1.041574 9 6 0 -0.333831 -1.526943 -0.054751 10 1 0 -0.384286 -1.095553 -1.041574 11 6 0 -0.132900 -2.819758 0.074114 12 1 0 -0.081634 -3.296903 1.035971 13 1 0 -0.021775 -3.458109 -0.781476 14 6 0 0.132900 2.819758 0.074114 15 1 0 0.081634 3.296903 1.035971 16 1 0 0.021775 3.458109 -0.781476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086779 0.000000 3 H 1.086575 1.750941 0.000000 4 C 1.542752 2.157852 2.153744 0.000000 5 H 2.157852 2.392528 2.541533 1.086779 0.000000 6 H 2.153744 2.541533 3.039921 1.086575 1.750941 7 C 2.539300 3.455761 2.711496 1.508333 2.141477 8 H 2.856315 3.879554 3.067277 2.205267 3.083062 9 C 1.508333 2.141477 2.123056 2.539300 3.455761 10 H 2.205267 3.083062 2.547619 2.856315 3.879554 11 C 2.501504 2.630777 3.167024 3.599609 4.428522 12 H 2.763133 2.442412 3.471407 3.913406 4.546133 13 H 3.480886 3.701644 4.068456 4.476498 5.385625 14 C 3.599609 4.428522 3.514974 2.501504 2.630777 15 H 3.913406 4.546133 3.784500 2.763133 2.442412 16 H 4.476498 5.385625 4.306799 3.480886 3.701644 6 7 8 9 10 6 H 0.000000 7 C 2.123056 0.000000 8 H 2.547619 1.078175 0.000000 9 C 2.711496 3.126020 2.892576 0.000000 10 H 3.067277 2.892576 2.321993 1.078175 0.000000 11 C 3.514974 4.373586 4.103888 1.314667 2.069018 12 H 3.784500 4.963042 4.881285 2.094286 3.041995 13 H 4.306799 5.050281 4.579124 2.086842 2.404316 14 C 3.167024 1.314667 2.069018 4.373586 4.103888 15 H 3.471407 2.094286 3.041995 4.963042 4.881285 16 H 4.068456 2.086842 2.404316 5.050281 4.579124 11 12 13 14 15 11 C 0.000000 12 H 1.074925 0.000000 13 H 1.073255 1.825564 0.000000 14 C 5.645776 6.195542 6.337789 0.000000 15 H 6.195542 6.595827 6.995999 1.074925 0.000000 16 H 6.337789 6.995999 6.916355 1.073255 1.825564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456541 0.621764 0.705538 2 1 0 0.341711 1.146421 1.650334 3 1 0 1.490931 0.295644 0.639758 4 6 0 -0.456541 -0.621764 0.705538 5 1 0 -0.341711 -1.146421 1.650334 6 1 0 -1.490931 -0.295644 0.639758 7 6 0 -0.168903 -1.553857 -0.444912 8 1 0 -0.265126 -1.130319 -1.431735 9 6 0 0.168903 1.553857 -0.444912 10 1 0 0.265126 1.130319 -1.431735 11 6 0 -0.168903 2.817830 -0.316047 12 1 0 -0.270817 3.286775 0.645810 13 1 0 -0.347546 3.440669 -1.171637 14 6 0 0.168903 -2.817830 -0.316047 15 1 0 0.270817 -3.286775 0.645810 16 1 0 0.347546 -3.440669 -1.171637 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2898246 1.5771056 1.4778437 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 215.7779190541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.690770912 A.U. after 11 cycles Convg = 0.3803D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004874169 -0.002394772 0.000871493 2 1 0.000363429 -0.000890350 -0.002361987 3 1 0.000403666 0.001357138 0.001015212 4 6 0.004874169 0.002394772 0.000871493 5 1 -0.000363429 0.000890350 -0.002361987 6 1 -0.000403666 -0.001357138 0.001015212 7 6 0.000165032 -0.000791363 -0.000564200 8 1 0.000374181 0.001003666 0.001712987 9 6 -0.000165032 0.000791363 -0.000564200 10 1 -0.000374181 -0.001003666 0.001712987 11 6 0.000155720 -0.002135608 -0.000634276 12 1 0.000043306 0.000343396 -0.000219887 13 1 0.000696364 -0.000555458 0.000180658 14 6 -0.000155720 0.002135608 -0.000634276 15 1 -0.000043306 -0.000343396 -0.000219887 16 1 -0.000696364 0.000555458 0.000180658 ------------------------------------------------------------------- Cartesian Forces: Max 0.004874169 RMS 0.001455253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005843316 RMS 0.001209895 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.66D-03 DEPred=-3.03D-03 R= 8.78D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9942D-01 Trust test= 8.78D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00560 0.00570 0.01662 0.01670 Eigenvalues --- 0.03151 0.03202 0.03203 0.03238 0.04042 Eigenvalues --- 0.04398 0.05338 0.05392 0.09241 0.09301 Eigenvalues --- 0.12816 0.13007 0.15688 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.21375 0.21972 Eigenvalues --- 0.22000 0.22319 0.29437 0.30872 0.31551 Eigenvalues --- 0.35086 0.35196 0.35220 0.35222 0.36341 Eigenvalues --- 0.36653 0.36783 0.36798 0.36986 0.37202 Eigenvalues --- 0.62984 0.63462 RFO step: Lambda=-7.09005125D-04 EMin= 2.56775055D-03 Quartic linear search produced a step of -0.08538. Iteration 1 RMS(Cart)= 0.04304935 RMS(Int)= 0.00081992 Iteration 2 RMS(Cart)= 0.00171204 RMS(Int)= 0.00005924 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00005923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005923 ClnCor: largest displacement from symmetrization is 9.84D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05372 -0.00160 0.00014 -0.00442 -0.00428 2.04943 R2 2.05333 0.00011 -0.00001 0.00031 0.00030 2.05363 R3 2.91538 0.00584 -0.00055 0.01972 0.01916 2.93454 R4 2.85034 0.00131 0.00105 0.00174 0.00279 2.85312 R5 2.05372 -0.00160 0.00014 -0.00442 -0.00428 2.04943 R6 2.05333 0.00011 -0.00001 0.00031 0.00030 2.05363 R7 2.85034 0.00131 0.00105 0.00174 0.00279 2.85312 R8 2.03746 -0.00195 -0.00016 -0.00456 -0.00472 2.03273 R9 2.48436 0.00238 0.00019 0.00307 0.00326 2.48762 R10 2.03746 -0.00195 -0.00016 -0.00456 -0.00472 2.03273 R11 2.48436 0.00238 0.00019 0.00307 0.00326 2.48762 R12 2.03131 -0.00035 -0.00048 0.00011 -0.00037 2.03095 R13 2.02816 0.00026 0.00005 0.00054 0.00059 2.02875 R14 2.03131 -0.00035 -0.00048 0.00011 -0.00037 2.03095 R15 2.02816 0.00026 0.00005 0.00054 0.00059 2.02875 A1 1.87351 0.00044 -0.00196 0.00690 0.00501 1.87852 A2 1.90349 0.00038 -0.00160 0.00075 -0.00100 1.90249 A3 1.92261 -0.00220 -0.00421 -0.01285 -0.01711 1.90550 A4 1.89811 -0.00142 0.00096 -0.00457 -0.00352 1.89459 A5 1.89741 0.00119 0.00068 0.01576 0.01664 1.91405 A6 1.96626 0.00157 0.00559 -0.00525 0.00035 1.96661 A7 1.90349 0.00038 -0.00160 0.00075 -0.00100 1.90249 A8 1.89811 -0.00142 0.00096 -0.00457 -0.00352 1.89459 A9 1.96626 0.00157 0.00559 -0.00525 0.00035 1.96661 A10 1.87351 0.00044 -0.00196 0.00690 0.00501 1.87852 A11 1.92261 -0.00220 -0.00421 -0.01285 -0.01711 1.90550 A12 1.89741 0.00119 0.00068 0.01576 0.01664 1.91405 A13 2.02454 0.00000 -0.00299 0.00638 0.00338 2.02792 A14 2.17532 0.00032 0.00369 -0.00617 -0.00249 2.17283 A15 2.08326 -0.00032 -0.00070 -0.00012 -0.00083 2.08243 A16 2.02454 0.00000 -0.00299 0.00638 0.00338 2.02792 A17 2.17532 0.00032 0.00369 -0.00617 -0.00249 2.17283 A18 2.08326 -0.00032 -0.00070 -0.00012 -0.00083 2.08243 A19 2.13118 -0.00069 0.00068 -0.00530 -0.00464 2.12654 A20 2.12067 0.00099 -0.00050 0.00663 0.00612 2.12679 A21 2.03128 -0.00029 -0.00019 -0.00123 -0.00143 2.02985 A22 2.13118 -0.00069 0.00068 -0.00530 -0.00464 2.12654 A23 2.12067 0.00099 -0.00050 0.00663 0.00612 2.12679 A24 2.03128 -0.00029 -0.00019 -0.00123 -0.00143 2.02985 D1 -0.80650 -0.00102 0.00514 -0.07156 -0.06643 -0.87293 D2 1.23152 -0.00108 0.00245 -0.06546 -0.06296 1.16856 D3 -2.94695 0.00045 0.00798 -0.05212 -0.04418 -2.99113 D4 1.23152 -0.00108 0.00245 -0.06546 -0.06296 1.16856 D5 -3.01364 -0.00114 -0.00023 -0.05935 -0.05950 -3.07314 D6 -0.90893 0.00039 0.00530 -0.04601 -0.04071 -0.94964 D7 -2.94695 0.00045 0.00798 -0.05212 -0.04418 -2.99113 D8 -0.90893 0.00039 0.00530 -0.04601 -0.04071 -0.94964 D9 1.19578 0.00193 0.01083 -0.03267 -0.02192 1.17386 D10 3.13149 -0.00024 0.00086 -0.04192 -0.04114 3.09035 D11 0.00207 -0.00046 -0.00018 -0.05086 -0.05113 -0.04907 D12 1.08311 -0.00021 0.00513 -0.05219 -0.04702 1.03608 D13 -2.04632 -0.00043 0.00409 -0.06113 -0.05701 -2.10333 D14 -1.02201 -0.00024 -0.00054 -0.05388 -0.05434 -1.07635 D15 2.13175 -0.00047 -0.00158 -0.06281 -0.06433 2.06742 D16 -1.02201 -0.00024 -0.00054 -0.05388 -0.05434 -1.07635 D17 2.13175 -0.00047 -0.00158 -0.06281 -0.06433 2.06742 D18 3.13149 -0.00024 0.00086 -0.04192 -0.04114 3.09035 D19 0.00207 -0.00046 -0.00018 -0.05086 -0.05113 -0.04907 D20 1.08311 -0.00021 0.00513 -0.05219 -0.04702 1.03608 D21 -2.04632 -0.00043 0.00409 -0.06113 -0.05701 -2.10333 D22 -0.00515 0.00004 -0.00307 0.01096 0.00789 0.00274 D23 3.12446 0.00064 -0.00050 0.02168 0.02117 -3.13756 D24 -3.13420 -0.00020 -0.00414 0.00171 -0.00242 -3.13661 D25 -0.00459 0.00041 -0.00157 0.01242 0.01086 0.00628 D26 -0.00515 0.00004 -0.00307 0.01096 0.00789 0.00274 D27 3.12446 0.00064 -0.00050 0.02168 0.02117 -3.13756 D28 -3.13420 -0.00020 -0.00414 0.00171 -0.00242 -3.13661 D29 -0.00459 0.00041 -0.00157 0.01242 0.01086 0.00628 Item Value Threshold Converged? Maximum Force 0.005843 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.173634 0.001800 NO RMS Displacement 0.043337 0.001200 NO Predicted change in Energy=-3.758374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534105 -0.563561 1.102030 2 1 0 -0.462419 -1.118080 2.031298 3 1 0 -1.519298 -0.106241 1.066774 4 6 0 0.534105 0.563561 1.102030 5 1 0 0.462419 1.118080 2.031298 6 1 0 1.519298 0.106241 1.066774 7 6 0 0.374570 1.516777 -0.057905 8 1 0 0.476169 1.090412 -1.040234 9 6 0 -0.374570 -1.516777 -0.057905 10 1 0 -0.476169 -1.090412 -1.040234 11 6 0 -0.127528 -2.804059 0.063572 12 1 0 -0.022894 -3.273087 1.024879 13 1 0 -0.018259 -3.443256 -0.792018 14 6 0 0.127528 2.804059 0.063572 15 1 0 0.022894 3.273087 1.024879 16 1 0 0.018259 3.443256 -0.792018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084513 0.000000 3 H 1.086734 1.752461 0.000000 4 C 1.552893 2.164374 2.160171 0.000000 5 H 2.164374 2.419863 2.521205 1.084513 0.000000 6 H 2.160171 2.521205 3.046016 1.086734 1.752461 7 C 2.549303 3.465226 2.736023 1.509808 2.128719 8 H 2.888871 3.897781 3.139004 2.206858 3.071687 9 C 1.509808 2.128719 2.136567 2.549303 3.465226 10 H 2.206858 3.071687 2.548762 2.888871 3.897781 11 C 2.502705 2.612781 3.197133 3.585669 4.427546 12 H 2.758408 2.418701 3.502841 3.877637 4.531088 13 H 3.485133 3.684404 4.104131 4.466218 5.385903 14 C 3.585669 4.427546 3.491174 2.502705 2.612781 15 H 3.877637 4.531088 3.714830 2.758408 2.418701 16 H 4.466218 5.385903 4.291633 3.485133 3.684404 6 7 8 9 10 6 H 0.000000 7 C 2.136567 0.000000 8 H 2.548762 1.075676 0.000000 9 C 2.736023 3.124686 2.913102 0.000000 10 H 3.139004 2.913102 2.379694 1.075676 0.000000 11 C 3.491174 4.351608 4.092645 1.316390 2.067976 12 H 3.714830 4.926783 4.853233 2.093017 3.038785 13 H 4.291633 5.029430 4.567298 2.092175 2.409806 14 C 3.197133 1.316390 2.067976 4.351608 4.092645 15 H 3.502841 2.093017 3.038785 4.926783 4.853233 16 H 4.104131 2.092175 2.409806 5.029430 4.567298 11 12 13 14 15 11 C 0.000000 12 H 1.074730 0.000000 13 H 1.073567 1.824854 0.000000 14 C 5.613916 6.154546 6.307316 0.000000 15 H 6.154546 6.546333 6.957877 1.074730 0.000000 16 H 6.307316 6.957877 6.886608 1.073567 1.824854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465484 0.621444 0.713470 2 1 0 0.330272 1.163983 1.642738 3 1 0 1.496880 0.280899 0.678213 4 6 0 -0.465484 -0.621444 0.713470 5 1 0 -0.330272 -1.163983 1.642738 6 1 0 -1.496880 -0.280899 0.678213 7 6 0 -0.196989 -1.549875 -0.446465 8 1 0 -0.347123 -1.138087 -1.428794 9 6 0 0.196989 1.549875 -0.446465 10 1 0 0.347123 1.138087 -1.428794 11 6 0 -0.196989 2.800037 -0.324988 12 1 0 -0.355062 3.253852 0.636318 13 1 0 -0.379309 3.422348 -1.180578 14 6 0 0.196989 -2.800037 -0.324988 15 1 0 0.355062 -3.253852 0.636318 16 1 0 0.379309 -3.422348 -1.180578 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9353366 1.5886422 1.4900092 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 215.6659288195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691241406 A.U. after 11 cycles Convg = 0.3413D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001413840 -0.000324945 0.000005283 2 1 0.000179983 0.000087945 0.000146277 3 1 0.000772569 0.000309395 -0.000072971 4 6 0.001413840 0.000324945 0.000005283 5 1 -0.000179983 -0.000087945 0.000146277 6 1 -0.000772569 -0.000309395 -0.000072971 7 6 0.000127974 0.000229881 -0.000274466 8 1 0.000375017 -0.000028261 0.000065629 9 6 -0.000127974 -0.000229881 -0.000274466 10 1 -0.000375017 0.000028261 0.000065629 11 6 0.000719056 0.000096102 0.000095446 12 1 -0.000066446 -0.000056762 -0.000058425 13 1 -0.000117800 0.000065297 0.000093228 14 6 -0.000719056 -0.000096102 0.000095446 15 1 0.000066446 0.000056762 -0.000058425 16 1 0.000117800 -0.000065297 0.000093228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001413840 RMS 0.000394101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000567816 RMS 0.000208421 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 Update second derivatives using D2CorX and points 1 2 3 DE= -4.70D-04 DEPred=-3.76D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 2.46D-01 DXNew= 8.4853D-01 7.3749D-01 Trust test= 1.25D+00 RLast= 2.46D-01 DXMaxT set to 7.37D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00377 0.00570 0.01659 0.01664 Eigenvalues --- 0.03193 0.03202 0.03202 0.03289 0.04057 Eigenvalues --- 0.04498 0.05322 0.05401 0.09044 0.09288 Eigenvalues --- 0.12809 0.13823 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16206 0.21571 0.21984 Eigenvalues --- 0.22000 0.22509 0.29904 0.30872 0.31688 Eigenvalues --- 0.35084 0.35086 0.35220 0.35644 0.36341 Eigenvalues --- 0.36736 0.36783 0.36952 0.36986 0.38210 Eigenvalues --- 0.62984 0.64097 RFO step: Lambda=-2.30741584D-04 EMin= 2.21710412D-03 Quartic linear search produced a step of 0.38735. Iteration 1 RMS(Cart)= 0.05901880 RMS(Int)= 0.00143941 Iteration 2 RMS(Cart)= 0.00265004 RMS(Int)= 0.00001309 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00001301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001301 ClnCor: largest displacement from symmetrization is 4.92D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04943 0.00009 -0.00166 0.00054 -0.00112 2.04831 R2 2.05363 -0.00057 0.00012 -0.00230 -0.00218 2.05145 R3 2.93454 0.00031 0.00742 0.00078 0.00820 2.94274 R4 2.85312 0.00012 0.00108 -0.00030 0.00078 2.85391 R5 2.04943 0.00009 -0.00166 0.00054 -0.00112 2.04831 R6 2.05363 -0.00057 0.00012 -0.00230 -0.00218 2.05145 R7 2.85312 0.00012 0.00108 -0.00030 0.00078 2.85391 R8 2.03273 -0.00001 -0.00183 0.00034 -0.00149 2.03125 R9 2.48762 0.00001 0.00126 -0.00030 0.00097 2.48858 R10 2.03273 -0.00001 -0.00183 0.00034 -0.00149 2.03125 R11 2.48762 0.00001 0.00126 -0.00030 0.00097 2.48858 R12 2.03095 -0.00003 -0.00014 0.00022 0.00007 2.03102 R13 2.02875 -0.00013 0.00023 -0.00055 -0.00032 2.02842 R14 2.03095 -0.00003 -0.00014 0.00022 0.00007 2.03102 R15 2.02875 -0.00013 0.00023 -0.00055 -0.00032 2.02842 A1 1.87852 0.00019 0.00194 0.00436 0.00631 1.88483 A2 1.90249 -0.00038 -0.00039 -0.00475 -0.00518 1.89732 A3 1.90550 0.00013 -0.00663 0.00538 -0.00128 1.90422 A4 1.89459 -0.00026 -0.00136 -0.00349 -0.00486 1.88973 A5 1.91405 0.00018 0.00645 0.00230 0.00875 1.92280 A6 1.96661 0.00014 0.00013 -0.00353 -0.00342 1.96319 A7 1.90249 -0.00038 -0.00039 -0.00475 -0.00518 1.89732 A8 1.89459 -0.00026 -0.00136 -0.00349 -0.00486 1.88973 A9 1.96661 0.00014 0.00013 -0.00353 -0.00342 1.96319 A10 1.87852 0.00019 0.00194 0.00436 0.00631 1.88483 A11 1.90550 0.00013 -0.00663 0.00538 -0.00128 1.90422 A12 1.91405 0.00018 0.00645 0.00230 0.00875 1.92280 A13 2.02792 -0.00009 0.00131 0.00095 0.00225 2.03016 A14 2.17283 -0.00005 -0.00096 -0.00265 -0.00363 2.16921 A15 2.08243 0.00014 -0.00032 0.00171 0.00138 2.08381 A16 2.02792 -0.00009 0.00131 0.00095 0.00225 2.03016 A17 2.17283 -0.00005 -0.00096 -0.00265 -0.00363 2.16921 A18 2.08243 0.00014 -0.00032 0.00171 0.00138 2.08381 A19 2.12654 0.00010 -0.00180 0.00069 -0.00112 2.12542 A20 2.12679 -0.00006 0.00237 -0.00058 0.00177 2.12856 A21 2.02985 -0.00004 -0.00055 -0.00009 -0.00066 2.02919 A22 2.12654 0.00010 -0.00180 0.00069 -0.00112 2.12542 A23 2.12679 -0.00006 0.00237 -0.00058 0.00177 2.12856 A24 2.02985 -0.00004 -0.00055 -0.00009 -0.00066 2.02919 D1 -0.87293 0.00004 -0.02573 -0.01545 -0.04117 -0.91410 D2 1.16856 -0.00008 -0.02439 -0.01481 -0.03919 1.12937 D3 -2.99113 0.00005 -0.01711 -0.01663 -0.03374 -3.02487 D4 1.16856 -0.00008 -0.02439 -0.01481 -0.03919 1.12937 D5 -3.07314 -0.00020 -0.02305 -0.01416 -0.03721 -3.11034 D6 -0.94964 -0.00007 -0.01577 -0.01598 -0.03176 -0.98140 D7 -2.99113 0.00005 -0.01711 -0.01663 -0.03374 -3.02487 D8 -0.94964 -0.00007 -0.01577 -0.01598 -0.03176 -0.98140 D9 1.17386 0.00006 -0.00849 -0.01781 -0.02631 1.14755 D10 3.09035 -0.00001 -0.01594 -0.05491 -0.07086 3.01949 D11 -0.04907 -0.00006 -0.01981 -0.05770 -0.07752 -0.12659 D12 1.03608 -0.00042 -0.01821 -0.06469 -0.08289 0.95319 D13 -2.10333 -0.00048 -0.02208 -0.06747 -0.08955 -2.19289 D14 -1.07635 -0.00031 -0.02105 -0.05950 -0.08054 -1.15689 D15 2.06742 -0.00036 -0.02492 -0.06229 -0.08720 1.98022 D16 -1.07635 -0.00031 -0.02105 -0.05950 -0.08054 -1.15689 D17 2.06742 -0.00036 -0.02492 -0.06229 -0.08720 1.98022 D18 3.09035 -0.00001 -0.01594 -0.05491 -0.07086 3.01949 D19 -0.04907 -0.00006 -0.01981 -0.05770 -0.07752 -0.12659 D20 1.03608 -0.00042 -0.01821 -0.06469 -0.08289 0.95319 D21 -2.10333 -0.00048 -0.02208 -0.06747 -0.08955 -2.19289 D22 0.00274 0.00009 0.00306 0.00670 0.00976 0.01249 D23 -3.13756 -0.00006 0.00820 -0.00290 0.00529 -3.13226 D24 -3.13661 0.00004 -0.00094 0.00383 0.00290 -3.13371 D25 0.00628 -0.00012 0.00421 -0.00577 -0.00156 0.00472 D26 0.00274 0.00009 0.00306 0.00670 0.00976 0.01249 D27 -3.13756 -0.00006 0.00820 -0.00290 0.00529 -3.13226 D28 -3.13661 0.00004 -0.00094 0.00383 0.00290 -3.13371 D29 0.00628 -0.00012 0.00421 -0.00577 -0.00156 0.00472 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.225852 0.001800 NO RMS Displacement 0.059652 0.001200 NO Predicted change in Energy=-1.639932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549897 -0.551231 1.114602 2 1 0 -0.474686 -1.117343 2.035874 3 1 0 -1.519998 -0.064277 1.098496 4 6 0 0.549897 0.551231 1.114602 5 1 0 0.474686 1.117343 2.035874 6 1 0 1.519998 0.064277 1.098496 7 6 0 0.421518 1.495041 -0.057369 8 1 0 0.595685 1.072991 -1.030470 9 6 0 -0.421518 -1.495041 -0.057369 10 1 0 -0.595685 -1.072991 -1.030470 11 6 0 -0.111275 -2.770543 0.047842 12 1 0 0.063745 -3.233657 1.001793 13 1 0 -0.021768 -3.406309 -0.812372 14 6 0 0.111275 2.770543 0.047842 15 1 0 -0.063745 3.233657 1.001793 16 1 0 0.021768 3.406309 -0.812372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083919 0.000000 3 H 1.085578 1.755080 0.000000 4 C 1.557232 2.163944 2.159532 0.000000 5 H 2.163944 2.427988 2.500733 1.083919 0.000000 6 H 2.159532 2.500733 3.042713 1.085578 1.755080 7 C 2.550372 3.465458 2.745356 1.510223 2.127710 8 H 2.924345 3.917362 3.209671 2.208091 3.069051 9 C 1.510223 2.127710 2.142375 2.550372 3.465458 10 H 2.208091 3.069051 2.530683 2.924345 3.917362 11 C 2.501142 2.611017 3.226803 3.550960 4.405824 12 H 2.754031 2.416199 3.544371 3.817650 4.491035 13 H 3.484769 3.681984 4.131016 4.438711 5.368649 14 C 3.550960 4.405824 3.435277 2.501142 2.611017 15 H 3.817650 4.491035 3.606438 2.754031 2.416199 16 H 4.438711 5.368649 4.251285 3.484769 3.681984 6 7 8 9 10 6 H 0.000000 7 C 2.142375 0.000000 8 H 2.530683 1.074889 0.000000 9 C 2.745356 3.106654 2.928552 0.000000 10 H 3.209671 2.928552 2.454506 1.074889 0.000000 11 C 3.435277 4.300017 4.054048 1.316900 2.068597 12 H 3.606438 4.859054 4.791687 2.092866 3.038654 13 H 4.251285 4.978932 4.526912 2.093508 2.412741 14 C 3.226803 1.316900 2.068597 4.300017 4.054048 15 H 3.544371 2.092866 3.038654 4.859054 4.791687 16 H 4.131016 2.093508 2.412741 4.978932 4.526912 11 12 13 14 15 11 C 0.000000 12 H 1.074769 0.000000 13 H 1.073395 1.824367 0.000000 14 C 5.545554 6.079696 6.237882 0.000000 15 H 6.079696 6.468570 6.883466 1.074769 0.000000 16 H 6.237882 6.883466 6.812756 1.073395 1.824367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477337 0.615137 0.726612 2 1 0 0.332540 1.167561 1.647884 3 1 0 1.500312 0.252172 0.710506 4 6 0 -0.477337 -0.615137 0.726612 5 1 0 -0.332540 -1.167561 1.647884 6 1 0 -1.500312 -0.252172 0.710506 7 6 0 -0.232970 -1.535757 -0.445359 8 1 0 -0.458103 -1.138548 -1.418460 9 6 0 0.232970 1.535757 -0.445359 10 1 0 0.458103 1.138548 -1.418460 11 6 0 -0.232970 2.762973 -0.340148 12 1 0 -0.464039 3.200823 0.613802 13 1 0 -0.400585 3.382742 -1.200363 14 6 0 0.232970 -2.762973 -0.340148 15 1 0 0.464039 -3.200823 0.613802 16 1 0 0.400585 -3.382742 -1.200363 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4425399 1.6191726 1.5197048 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 215.9964253700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691448500 A.U. after 11 cycles Convg = 0.3026D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001066195 0.000762077 -0.000450736 2 1 -0.000268799 0.000050965 0.000629303 3 1 0.000074912 -0.000316422 -0.000342159 4 6 -0.001066195 -0.000762077 -0.000450736 5 1 0.000268799 -0.000050965 0.000629303 6 1 -0.000074912 0.000316422 -0.000342159 7 6 0.000177788 0.000762141 0.000473584 8 1 0.000306510 -0.000481853 -0.000363923 9 6 -0.000177788 -0.000762141 0.000473584 10 1 -0.000306510 0.000481853 -0.000363923 11 6 0.000102037 0.000533891 0.000194353 12 1 0.000026130 -0.000072637 -0.000046511 13 1 -0.000020423 0.000139051 -0.000093910 14 6 -0.000102037 -0.000533891 0.000194353 15 1 -0.000026130 0.000072637 -0.000046511 16 1 0.000020423 -0.000139051 -0.000093910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066195 RMS 0.000422276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000928274 RMS 0.000298678 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 2 3 4 DE= -2.07D-04 DEPred=-1.64D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 1.2403D+00 9.0959D-01 Trust test= 1.26D+00 RLast= 3.03D-01 DXMaxT set to 9.10D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00158 0.00314 0.00570 0.01659 0.01659 Eigenvalues --- 0.03202 0.03202 0.03205 0.03311 0.04094 Eigenvalues --- 0.04910 0.05378 0.05433 0.09226 0.09433 Eigenvalues --- 0.12777 0.14269 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16033 0.16660 0.21855 0.21995 Eigenvalues --- 0.22000 0.22612 0.30103 0.30872 0.32416 Eigenvalues --- 0.35086 0.35195 0.35220 0.35645 0.36341 Eigenvalues --- 0.36783 0.36801 0.36970 0.36986 0.41004 Eigenvalues --- 0.62984 0.65547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.52187582D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47696 -0.47696 Iteration 1 RMS(Cart)= 0.05445697 RMS(Int)= 0.00104953 Iteration 2 RMS(Cart)= 0.00195123 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 ClnCor: largest displacement from symmetrization is 4.66D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04831 0.00049 -0.00054 0.00104 0.00050 2.04881 R2 2.05145 -0.00020 -0.00104 -0.00015 -0.00119 2.05025 R3 2.94274 -0.00093 0.00391 -0.00135 0.00256 2.94531 R4 2.85391 -0.00036 0.00037 -0.00109 -0.00072 2.85319 R5 2.04831 0.00049 -0.00054 0.00104 0.00050 2.04881 R6 2.05145 -0.00020 -0.00104 -0.00015 -0.00119 2.05025 R7 2.85391 -0.00036 0.00037 -0.00109 -0.00072 2.85319 R8 2.03125 0.00057 -0.00071 0.00126 0.00055 2.03180 R9 2.48858 -0.00055 0.00046 -0.00058 -0.00012 2.48846 R10 2.03125 0.00057 -0.00071 0.00126 0.00055 2.03180 R11 2.48858 -0.00055 0.00046 -0.00058 -0.00012 2.48846 R12 2.03102 -0.00001 0.00003 -0.00012 -0.00008 2.03094 R13 2.02842 -0.00001 -0.00015 0.00021 0.00005 2.02848 R14 2.03102 -0.00001 0.00003 -0.00012 -0.00008 2.03094 R15 2.02842 -0.00001 -0.00015 0.00021 0.00005 2.02848 A1 1.88483 -0.00009 0.00301 -0.00175 0.00125 1.88607 A2 1.89732 -0.00015 -0.00247 0.00221 -0.00027 1.89705 A3 1.90422 0.00044 -0.00061 0.00324 0.00261 1.90683 A4 1.88973 0.00035 -0.00232 0.00163 -0.00069 1.88904 A5 1.92280 -0.00045 0.00417 -0.00577 -0.00160 1.92121 A6 1.96319 -0.00009 -0.00163 0.00042 -0.00121 1.96198 A7 1.89732 -0.00015 -0.00247 0.00221 -0.00027 1.89705 A8 1.88973 0.00035 -0.00232 0.00163 -0.00069 1.88904 A9 1.96319 -0.00009 -0.00163 0.00042 -0.00121 1.96198 A10 1.88483 -0.00009 0.00301 -0.00175 0.00125 1.88607 A11 1.90422 0.00044 -0.00061 0.00324 0.00261 1.90683 A12 1.92280 -0.00045 0.00417 -0.00577 -0.00160 1.92121 A13 2.03016 -0.00052 0.00107 -0.00361 -0.00255 2.02761 A14 2.16921 0.00038 -0.00173 0.00244 0.00070 2.16991 A15 2.08381 0.00015 0.00066 0.00115 0.00180 2.08560 A16 2.03016 -0.00052 0.00107 -0.00361 -0.00255 2.02761 A17 2.16921 0.00038 -0.00173 0.00244 0.00070 2.16991 A18 2.08381 0.00015 0.00066 0.00115 0.00180 2.08560 A19 2.12542 0.00023 -0.00053 0.00101 0.00048 2.12590 A20 2.12856 -0.00029 0.00085 -0.00124 -0.00040 2.12816 A21 2.02919 0.00005 -0.00031 0.00025 -0.00007 2.02912 A22 2.12542 0.00023 -0.00053 0.00101 0.00048 2.12590 A23 2.12856 -0.00029 0.00085 -0.00124 -0.00040 2.12816 A24 2.02919 0.00005 -0.00031 0.00025 -0.00007 2.02912 D1 -0.91410 0.00023 -0.01964 -0.01226 -0.03189 -0.94599 D2 1.12937 0.00023 -0.01869 -0.01225 -0.03094 1.09843 D3 -3.02487 -0.00016 -0.01609 -0.01812 -0.03421 -3.05908 D4 1.12937 0.00023 -0.01869 -0.01225 -0.03094 1.09843 D5 -3.11034 0.00023 -0.01775 -0.01224 -0.02999 -3.14033 D6 -0.98140 -0.00015 -0.01515 -0.01811 -0.03326 -1.01466 D7 -3.02487 -0.00016 -0.01609 -0.01812 -0.03421 -3.05908 D8 -0.98140 -0.00015 -0.01515 -0.01811 -0.03326 -1.01466 D9 1.14755 -0.00054 -0.01255 -0.02398 -0.03653 1.11102 D10 3.01949 -0.00017 -0.03380 -0.02514 -0.05894 2.96054 D11 -0.12659 -0.00021 -0.03698 -0.02997 -0.06694 -0.19353 D12 0.95319 -0.00005 -0.03954 -0.02155 -0.06109 0.89210 D13 -2.19289 -0.00010 -0.04271 -0.02637 -0.06909 -2.26197 D14 -1.15689 -0.00012 -0.03841 -0.01986 -0.05828 -1.21517 D15 1.98022 -0.00016 -0.04159 -0.02469 -0.06627 1.91394 D16 -1.15689 -0.00012 -0.03841 -0.01986 -0.05828 -1.21517 D17 1.98022 -0.00016 -0.04159 -0.02469 -0.06627 1.91394 D18 3.01949 -0.00017 -0.03380 -0.02514 -0.05894 2.96054 D19 -0.12659 -0.00021 -0.03698 -0.02997 -0.06694 -0.19353 D20 0.95319 -0.00005 -0.03954 -0.02155 -0.06109 0.89210 D21 -2.19289 -0.00010 -0.04271 -0.02637 -0.06909 -2.26197 D22 0.01249 0.00001 0.00465 0.00118 0.00584 0.01833 D23 -3.13226 0.00004 0.00252 0.00708 0.00961 -3.12266 D24 -3.13371 -0.00003 0.00138 -0.00379 -0.00241 -3.13613 D25 0.00472 -0.00001 -0.00074 0.00210 0.00135 0.00607 D26 0.01249 0.00001 0.00465 0.00118 0.00584 0.01833 D27 -3.13226 0.00004 0.00252 0.00708 0.00961 -3.12266 D28 -3.13371 -0.00003 0.00138 -0.00379 -0.00241 -3.13613 D29 0.00472 -0.00001 -0.00074 0.00210 0.00135 0.00607 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.186403 0.001800 NO RMS Displacement 0.055291 0.001200 NO Predicted change in Energy=-6.184556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559537 -0.542419 1.134929 2 1 0 -0.483382 -1.120196 2.049168 3 1 0 -1.520529 -0.038828 1.134278 4 6 0 0.559537 0.542419 1.134929 5 1 0 0.483382 1.120196 2.049168 6 1 0 1.520529 0.038828 1.134278 7 6 0 0.460518 1.471637 -0.050977 8 1 0 0.694325 1.044020 -1.009356 9 6 0 -0.460518 -1.471637 -0.050977 10 1 0 -0.694325 -1.044020 -1.009356 11 6 0 -0.100266 -2.735995 0.024379 12 1 0 0.136758 -3.202432 0.963150 13 1 0 -0.026257 -3.358212 -0.847175 14 6 0 0.100266 2.735995 0.024379 15 1 0 -0.136758 3.202432 0.963150 16 1 0 0.026257 3.358212 -0.847175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084186 0.000000 3 H 1.084948 1.755579 0.000000 4 C 1.558589 2.165133 2.159750 0.000000 5 H 2.165133 2.440080 2.489181 1.084186 0.000000 6 H 2.159750 2.489181 3.042050 1.084948 1.755579 7 C 2.550158 3.466865 2.758782 1.509842 2.129470 8 H 2.947358 3.927518 3.267002 2.206294 3.066736 9 C 1.509842 2.129470 2.140419 2.550158 3.466865 10 H 2.206294 3.066736 2.507627 2.947358 3.927518 11 C 2.501205 2.618655 3.244031 3.523728 4.394386 12 H 2.754996 2.428933 3.575511 3.772554 4.470425 13 H 3.484511 3.688697 4.144553 4.414388 5.357675 14 C 3.523728 4.394386 3.399778 2.501205 2.618655 15 H 3.772554 4.470425 3.528438 2.754996 2.428933 16 H 4.414388 5.357675 4.225942 3.484511 3.688697 6 7 8 9 10 6 H 0.000000 7 C 2.140419 0.000000 8 H 2.507627 1.075181 0.000000 9 C 2.758782 3.084019 2.929280 0.000000 10 H 3.267002 2.929280 2.507640 1.075181 0.000000 11 C 3.399778 4.245506 3.998562 1.316838 2.069854 12 H 3.528438 4.793766 4.715296 2.093046 3.039773 13 H 4.225942 4.919180 4.463764 2.093247 2.414147 14 C 3.244031 1.316838 2.069854 4.245506 3.998562 15 H 3.575511 2.093046 3.039773 4.793766 4.715296 16 H 4.144553 2.093247 2.414147 4.919180 4.463764 11 12 13 14 15 11 C 0.000000 12 H 1.074725 0.000000 13 H 1.073424 1.824313 0.000000 14 C 5.475663 6.012282 6.157514 0.000000 15 H 6.012282 6.410701 6.806728 1.074725 0.000000 16 H 6.157514 6.806728 6.716630 1.073424 1.824313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482974 0.611585 0.746231 2 1 0 0.331156 1.174237 1.660470 3 1 0 1.502072 0.239364 0.745580 4 6 0 -0.482974 -0.611585 0.746231 5 1 0 -0.331156 -1.174237 1.660470 6 1 0 -1.502072 -0.239364 0.745580 7 6 0 -0.262064 -1.519577 -0.439675 8 1 0 -0.550314 -1.126596 -1.398054 9 6 0 0.262064 1.519577 -0.439675 10 1 0 0.550314 1.126596 -1.398054 11 6 0 -0.262064 2.725260 -0.364319 12 1 0 -0.558631 3.156296 0.574452 13 1 0 -0.417625 3.332247 -1.235873 14 6 0 0.262064 -2.725260 -0.364319 15 1 0 0.558631 -3.156296 0.574452 16 1 0 0.417625 -3.332247 -1.235873 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9603379 1.6525687 1.5494541 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.3695490944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691514551 A.U. after 11 cycles Convg = 0.2610D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001260340 0.000883036 -0.000221696 2 1 -0.000175935 0.000167221 0.000459065 3 1 -0.000179631 -0.000126512 -0.000161344 4 6 -0.001260340 -0.000883036 -0.000221696 5 1 0.000175935 -0.000167221 0.000459065 6 1 0.000179631 0.000126512 -0.000161344 7 6 -0.000392416 0.000492274 0.000122562 8 1 0.000200006 -0.000256009 -0.000236034 9 6 0.000392416 -0.000492274 0.000122562 10 1 -0.000200006 0.000256009 -0.000236034 11 6 0.000191026 0.000517952 0.000028875 12 1 -0.000056039 -0.000073911 0.000044181 13 1 -0.000236576 0.000050338 -0.000035609 14 6 -0.000191026 -0.000517952 0.000028875 15 1 0.000056039 0.000073911 0.000044181 16 1 0.000236576 -0.000050338 -0.000035609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260340 RMS 0.000393163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001537460 RMS 0.000268937 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 3 4 5 DE= -6.61D-05 DEPred=-6.18D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.5297D+00 7.2588D-01 Trust test= 1.07D+00 RLast= 2.42D-01 DXMaxT set to 9.10D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00171 0.00290 0.00570 0.01662 0.01715 Eigenvalues --- 0.03202 0.03202 0.03205 0.03407 0.04105 Eigenvalues --- 0.04889 0.05384 0.05437 0.09211 0.09405 Eigenvalues --- 0.12768 0.14155 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16404 0.21726 0.21996 Eigenvalues --- 0.22000 0.22633 0.30659 0.30872 0.32814 Eigenvalues --- 0.35086 0.35220 0.35354 0.35611 0.36341 Eigenvalues --- 0.36783 0.36800 0.36963 0.36986 0.40524 Eigenvalues --- 0.62984 0.65342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.91592006D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08903 -0.13432 0.04529 Iteration 1 RMS(Cart)= 0.00528848 RMS(Int)= 0.00001670 Iteration 2 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 ClnCor: largest displacement from symmetrization is 3.28D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04881 0.00029 0.00010 0.00033 0.00043 2.04924 R2 2.05025 0.00010 -0.00001 0.00034 0.00034 2.05059 R3 2.94531 -0.00154 -0.00014 -0.00354 -0.00368 2.94163 R4 2.85319 -0.00009 -0.00010 0.00016 0.00006 2.85325 R5 2.04881 0.00029 0.00010 0.00033 0.00043 2.04924 R6 2.05025 0.00010 -0.00001 0.00034 0.00034 2.05059 R7 2.85319 -0.00009 -0.00010 0.00016 0.00006 2.85325 R8 2.03180 0.00036 0.00012 0.00041 0.00053 2.03233 R9 2.48846 -0.00050 -0.00005 -0.00043 -0.00048 2.48798 R10 2.03180 0.00036 0.00012 0.00041 0.00053 2.03233 R11 2.48846 -0.00050 -0.00005 -0.00043 -0.00048 2.48798 R12 2.03094 0.00006 -0.00001 0.00009 0.00008 2.03102 R13 2.02848 -0.00002 0.00002 0.00000 0.00002 2.02850 R14 2.03094 0.00006 -0.00001 0.00009 0.00008 2.03102 R15 2.02848 -0.00002 0.00002 0.00000 0.00002 2.02850 A1 1.88607 -0.00013 -0.00017 -0.00084 -0.00101 1.88506 A2 1.89705 -0.00006 0.00021 0.00009 0.00030 1.89735 A3 1.90683 0.00041 0.00029 0.00210 0.00239 1.90923 A4 1.88904 0.00027 0.00016 0.00023 0.00038 1.88942 A5 1.92121 -0.00018 -0.00054 -0.00083 -0.00137 1.91983 A6 1.96198 -0.00032 0.00005 -0.00077 -0.00072 1.96126 A7 1.89705 -0.00006 0.00021 0.00009 0.00030 1.89735 A8 1.88904 0.00027 0.00016 0.00023 0.00038 1.88942 A9 1.96198 -0.00032 0.00005 -0.00077 -0.00072 1.96126 A10 1.88607 -0.00013 -0.00017 -0.00084 -0.00101 1.88506 A11 1.90683 0.00041 0.00029 0.00210 0.00239 1.90923 A12 1.92121 -0.00018 -0.00054 -0.00083 -0.00137 1.91983 A13 2.02761 -0.00026 -0.00033 -0.00118 -0.00151 2.02610 A14 2.16991 0.00021 0.00023 0.00089 0.00111 2.17102 A15 2.08560 0.00006 0.00010 0.00034 0.00043 2.08604 A16 2.02761 -0.00026 -0.00033 -0.00118 -0.00151 2.02610 A17 2.16991 0.00021 0.00023 0.00089 0.00111 2.17102 A18 2.08560 0.00006 0.00010 0.00034 0.00043 2.08604 A19 2.12590 0.00013 0.00009 0.00033 0.00042 2.12632 A20 2.12816 -0.00019 -0.00012 -0.00055 -0.00067 2.12749 A21 2.02912 0.00006 0.00002 0.00022 0.00024 2.02936 A22 2.12590 0.00013 0.00009 0.00033 0.00042 2.12632 A23 2.12816 -0.00019 -0.00012 -0.00055 -0.00067 2.12749 A24 2.02912 0.00006 0.00002 0.00022 0.00024 2.02936 D1 -0.94599 0.00022 -0.00097 0.00913 0.00815 -0.93784 D2 1.09843 0.00019 -0.00098 0.00831 0.00733 1.10576 D3 -3.05908 -0.00005 -0.00152 0.00692 0.00540 -3.05368 D4 1.09843 0.00019 -0.00098 0.00831 0.00733 1.10576 D5 -3.14033 0.00016 -0.00098 0.00749 0.00650 -3.13383 D6 -1.01466 -0.00008 -0.00152 0.00610 0.00457 -1.01008 D7 -3.05908 -0.00005 -0.00152 0.00692 0.00540 -3.05368 D8 -1.01466 -0.00008 -0.00152 0.00610 0.00457 -1.01008 D9 1.11102 -0.00032 -0.00206 0.00471 0.00264 1.11366 D10 2.96054 -0.00007 -0.00204 -0.01048 -0.01252 2.94802 D11 -0.19353 0.00002 -0.00245 -0.00565 -0.00810 -0.20163 D12 0.89210 -0.00006 -0.00168 -0.01023 -0.01191 0.88018 D13 -2.26197 0.00003 -0.00209 -0.00540 -0.00750 -2.26947 D14 -1.21517 -0.00007 -0.00154 -0.00942 -0.01096 -1.22613 D15 1.91394 0.00003 -0.00195 -0.00459 -0.00654 1.90740 D16 -1.21517 -0.00007 -0.00154 -0.00942 -0.01096 -1.22613 D17 1.91394 0.00003 -0.00195 -0.00459 -0.00654 1.90740 D18 2.96054 -0.00007 -0.00204 -0.01048 -0.01252 2.94802 D19 -0.19353 0.00002 -0.00245 -0.00565 -0.00810 -0.20163 D20 0.89210 -0.00006 -0.00168 -0.01023 -0.01191 0.88018 D21 -2.26197 0.00003 -0.00209 -0.00540 -0.00750 -2.26947 D22 0.01833 0.00002 0.00008 -0.00042 -0.00034 0.01799 D23 -3.12266 -0.00023 0.00062 -0.00711 -0.00649 -3.12915 D24 -3.13613 0.00011 -0.00035 0.00455 0.00421 -3.13192 D25 0.00607 -0.00013 0.00019 -0.00214 -0.00195 0.00412 D26 0.01833 0.00002 0.00008 -0.00042 -0.00034 0.01799 D27 -3.12266 -0.00023 0.00062 -0.00711 -0.00649 -3.12915 D28 -3.13613 0.00011 -0.00035 0.00455 0.00421 -3.13192 D29 0.00607 -0.00013 0.00019 -0.00214 -0.00195 0.00412 Item Value Threshold Converged? Maximum Force 0.001537 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.017077 0.001800 NO RMS Displacement 0.005290 0.001200 NO Predicted change in Energy=-1.107840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560057 -0.540481 1.135160 2 1 0 -0.488038 -1.116044 2.051395 3 1 0 -1.520258 -0.035015 1.131158 4 6 0 0.560057 0.540481 1.135160 5 1 0 0.488038 1.116044 2.051395 6 1 0 1.520258 0.035015 1.131158 7 6 0 0.461163 1.470522 -0.050149 8 1 0 0.703362 1.044159 -1.007316 9 6 0 -0.461163 -1.470522 -0.050149 10 1 0 -0.703362 -1.044159 -1.007316 11 6 0 -0.096812 -2.733514 0.023979 12 1 0 0.144840 -3.199631 0.961777 13 1 0 -0.029307 -3.356450 -0.847607 14 6 0 0.096812 2.733514 0.023979 15 1 0 -0.144840 3.199631 0.961777 16 1 0 0.029307 3.356450 -0.847607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084411 0.000000 3 H 1.085125 1.755260 0.000000 4 C 1.556642 2.163808 2.158454 0.000000 5 H 2.163808 2.436174 2.490989 1.084411 0.000000 6 H 2.158454 2.490989 3.041322 1.085125 1.755260 7 C 2.547937 3.465227 2.754661 1.509873 2.131400 8 H 2.949154 3.929583 3.268359 2.205545 3.067123 9 C 1.509873 2.131400 2.139592 2.547937 3.465227 10 H 2.205545 3.067123 2.501752 2.949154 3.929583 11 C 2.501742 2.622914 3.245603 3.519267 4.389939 12 H 2.756451 2.434981 3.579949 3.767081 4.464314 13 H 3.484643 3.692432 4.143715 4.411890 5.354909 14 C 3.519267 4.389939 3.391978 2.501742 2.622914 15 H 3.767081 4.464314 3.519005 2.756451 2.434981 16 H 4.411890 5.354909 4.221219 3.484643 3.692432 6 7 8 9 10 6 H 0.000000 7 C 2.139592 0.000000 8 H 2.501752 1.075460 0.000000 9 C 2.754661 3.082276 2.931878 0.000000 10 H 3.268359 2.931878 2.517924 1.075460 0.000000 11 C 3.391978 4.241551 3.996831 1.316584 2.070119 12 H 3.519005 4.788986 4.711584 2.093096 3.040203 13 H 4.221219 4.916926 4.464041 2.092644 2.413824 14 C 3.245603 1.316584 2.070119 4.241551 3.996831 15 H 3.579949 2.093096 3.040203 4.788986 4.711584 16 H 4.143715 2.092644 2.413824 4.916926 4.464041 11 12 13 14 15 11 C 0.000000 12 H 1.074768 0.000000 13 H 1.073437 1.824496 0.000000 14 C 5.470455 6.006994 6.153310 0.000000 15 H 6.006994 6.405815 6.802162 1.074768 0.000000 16 H 6.153310 6.802162 6.713155 1.073437 1.824496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484078 0.609469 0.746319 2 1 0 0.336958 1.170554 1.662554 3 1 0 1.502435 0.234730 0.742318 4 6 0 -0.484078 -0.609469 0.746319 5 1 0 -0.336958 -1.170554 1.662554 6 1 0 -1.502435 -0.234730 0.742318 7 6 0 -0.263677 -1.518414 -0.438990 8 1 0 -0.559868 -1.127623 -1.396157 9 6 0 0.263677 1.518414 -0.438990 10 1 0 0.559868 1.127623 -1.396157 11 6 0 -0.263677 2.722489 -0.364862 12 1 0 -0.564556 3.152759 0.572936 13 1 0 -0.412555 3.331128 -1.236447 14 6 0 0.263677 -2.722489 -0.364862 15 1 0 0.564556 -3.152759 0.572936 16 1 0 0.412555 -3.331128 -1.236447 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9421352 1.6551870 1.5522833 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4362282182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691527267 A.U. after 9 cycles Convg = 0.8358D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000723844 0.000402009 -0.000053928 2 1 -0.000102360 -0.000003757 0.000177608 3 1 -0.000075021 -0.000154416 -0.000114074 4 6 -0.000723844 -0.000402009 -0.000053928 5 1 0.000102360 0.000003757 0.000177608 6 1 0.000075021 0.000154416 -0.000114074 7 6 0.000158096 0.000230129 0.000089240 8 1 -0.000031810 -0.000149584 -0.000133549 9 6 -0.000158096 -0.000230129 0.000089240 10 1 0.000031810 0.000149584 -0.000133549 11 6 -0.000147114 0.000144606 0.000056836 12 1 0.000056523 -0.000007712 0.000003929 13 1 0.000044958 0.000066764 -0.000026062 14 6 0.000147114 -0.000144606 0.000056836 15 1 -0.000056523 0.000007712 0.000003929 16 1 -0.000044958 -0.000066764 -0.000026062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723844 RMS 0.000199619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000524331 RMS 0.000110206 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 3 4 5 6 DE= -1.27D-05 DEPred=-1.11D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 4.07D-02 DXNew= 1.5297D+00 1.2225D-01 Trust test= 1.15D+00 RLast= 4.07D-02 DXMaxT set to 9.10D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00306 0.00570 0.01663 0.01880 Eigenvalues --- 0.03178 0.03202 0.03202 0.04018 0.04106 Eigenvalues --- 0.04507 0.05346 0.05437 0.09207 0.09552 Eigenvalues --- 0.12765 0.13410 0.15550 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16112 0.21098 0.21993 Eigenvalues --- 0.22000 0.22549 0.28422 0.30872 0.31601 Eigenvalues --- 0.35086 0.35106 0.35220 0.35570 0.36341 Eigenvalues --- 0.36761 0.36783 0.36929 0.36986 0.37363 Eigenvalues --- 0.62984 0.63349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.09857833D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04861 0.15440 -0.42960 0.22659 Iteration 1 RMS(Cart)= 0.00343890 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 ClnCor: largest displacement from symmetrization is 1.90D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04924 0.00015 0.00038 0.00001 0.00039 2.04963 R2 2.05059 -0.00001 0.00027 -0.00007 0.00020 2.05079 R3 2.94163 -0.00052 -0.00152 -0.00114 -0.00266 2.93897 R4 2.85325 -0.00008 -0.00032 0.00029 -0.00003 2.85322 R5 2.04924 0.00015 0.00038 0.00001 0.00039 2.04963 R6 2.05059 -0.00001 0.00027 -0.00007 0.00020 2.05079 R7 2.85325 -0.00008 -0.00032 0.00029 -0.00003 2.85322 R8 2.03233 0.00017 0.00047 -0.00004 0.00043 2.03276 R9 2.48798 -0.00021 -0.00027 -0.00008 -0.00035 2.48763 R10 2.03233 0.00017 0.00047 -0.00004 0.00043 2.03276 R11 2.48798 -0.00021 -0.00027 -0.00008 -0.00035 2.48763 R12 2.03102 0.00002 -0.00003 0.00007 0.00004 2.03105 R13 2.02850 -0.00001 0.00009 -0.00011 -0.00002 2.02848 R14 2.03102 0.00002 -0.00003 0.00007 0.00004 2.03105 R15 2.02850 -0.00001 0.00009 -0.00011 -0.00002 2.02848 A1 1.88506 -0.00005 -0.00123 0.00022 -0.00099 1.88407 A2 1.89735 0.00003 0.00113 -0.00004 0.00109 1.89845 A3 1.90923 0.00013 0.00094 0.00032 0.00127 1.91049 A4 1.88942 0.00015 0.00098 -0.00026 0.00071 1.89014 A5 1.91983 -0.00017 -0.00237 0.00014 -0.00223 1.91760 A6 1.96126 -0.00008 0.00049 -0.00037 0.00012 1.96137 A7 1.89735 0.00003 0.00113 -0.00004 0.00109 1.89845 A8 1.88942 0.00015 0.00098 -0.00026 0.00071 1.89014 A9 1.96126 -0.00008 0.00049 -0.00037 0.00012 1.96137 A10 1.88506 -0.00005 -0.00123 0.00022 -0.00099 1.88407 A11 1.90923 0.00013 0.00094 0.00032 0.00127 1.91049 A12 1.91983 -0.00017 -0.00237 0.00014 -0.00223 1.91760 A13 2.02610 -0.00010 -0.00110 0.00027 -0.00082 2.02528 A14 2.17102 0.00006 0.00102 -0.00033 0.00069 2.17171 A15 2.08604 0.00004 0.00007 0.00004 0.00012 2.08616 A16 2.02610 -0.00010 -0.00110 0.00027 -0.00082 2.02528 A17 2.17102 0.00006 0.00102 -0.00033 0.00069 2.17171 A18 2.08604 0.00004 0.00007 0.00004 0.00012 2.08616 A19 2.12632 0.00006 0.00037 -0.00001 0.00036 2.12668 A20 2.12749 -0.00008 -0.00052 -0.00003 -0.00054 2.12695 A21 2.02936 0.00003 0.00015 0.00004 0.00019 2.02955 A22 2.12632 0.00006 0.00037 -0.00001 0.00036 2.12668 A23 2.12749 -0.00008 -0.00052 -0.00003 -0.00054 2.12695 A24 2.02936 0.00003 0.00015 0.00004 0.00019 2.02955 D1 -0.93784 0.00006 0.00325 0.00133 0.00458 -0.93325 D2 1.10576 0.00009 0.00295 0.00144 0.00439 1.11015 D3 -3.05368 -0.00007 0.00096 0.00120 0.00216 -3.05152 D4 1.10576 0.00009 0.00295 0.00144 0.00439 1.11015 D5 -3.13383 0.00013 0.00266 0.00154 0.00420 -3.12963 D6 -1.01008 -0.00004 0.00067 0.00130 0.00196 -1.00812 D7 -3.05368 -0.00007 0.00096 0.00120 0.00216 -3.05152 D8 -1.01008 -0.00004 0.00067 0.00130 0.00196 -1.00812 D9 1.11366 -0.00020 -0.00133 0.00106 -0.00027 1.11339 D10 2.94802 -0.00002 0.00348 0.00102 0.00450 2.95252 D11 -0.20163 -0.00007 0.00358 -0.00102 0.00256 -0.19907 D12 0.88018 0.00007 0.00580 0.00047 0.00628 0.88646 D13 -2.26947 0.00002 0.00590 -0.00157 0.00434 -2.26513 D14 -1.22613 0.00005 0.00589 0.00095 0.00684 -1.21930 D15 1.90740 0.00000 0.00599 -0.00109 0.00490 1.91230 D16 -1.22613 0.00005 0.00589 0.00095 0.00684 -1.21930 D17 1.90740 0.00000 0.00599 -0.00109 0.00490 1.91230 D18 2.94802 -0.00002 0.00348 0.00102 0.00450 2.95252 D19 -0.20163 -0.00007 0.00358 -0.00102 0.00256 -0.19907 D20 0.88018 0.00007 0.00580 0.00047 0.00628 0.88646 D21 -2.26947 0.00002 0.00590 -0.00157 0.00434 -2.26513 D22 0.01799 -0.00002 -0.00104 0.00058 -0.00047 0.01752 D23 -3.12915 0.00008 0.00044 0.00105 0.00148 -3.12767 D24 -3.13192 -0.00007 -0.00094 -0.00153 -0.00247 -3.13440 D25 0.00412 0.00003 0.00053 -0.00106 -0.00052 0.00360 D26 0.01799 -0.00002 -0.00104 0.00058 -0.00047 0.01752 D27 -3.12915 0.00008 0.00044 0.00105 0.00148 -3.12767 D28 -3.13192 -0.00007 -0.00094 -0.00153 -0.00247 -3.13440 D29 0.00412 0.00003 0.00053 -0.00106 -0.00052 0.00360 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.014645 0.001800 NO RMS Displacement 0.003440 0.001200 NO Predicted change in Energy=-2.867256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558764 -0.540808 1.135649 2 1 0 -0.488279 -1.115523 2.052777 3 1 0 -1.520147 -0.037387 1.129485 4 6 0 0.558764 0.540808 1.135649 5 1 0 0.488279 1.115523 2.052777 6 1 0 1.520147 0.037387 1.129485 7 6 0 0.458770 1.470671 -0.049690 8 1 0 0.695612 1.042029 -1.007435 9 6 0 -0.458770 -1.470671 -0.049690 10 1 0 -0.695612 -1.042029 -1.007435 11 6 0 -0.097874 -2.734479 0.024123 12 1 0 0.140576 -3.202381 0.961874 13 1 0 -0.028497 -3.355892 -0.848386 14 6 0 0.097874 2.734479 0.024123 15 1 0 -0.140576 3.202381 0.961874 16 1 0 0.028497 3.355892 -0.848386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084615 0.000000 3 H 1.085232 1.754878 0.000000 4 C 1.555236 2.163529 2.157827 0.000000 5 H 2.163529 2.435413 2.493080 1.084615 0.000000 6 H 2.157827 2.493080 3.041214 1.085232 1.754878 7 C 2.546851 3.464920 2.753326 1.509858 2.132456 8 H 2.944765 3.927025 3.262078 2.205166 3.068108 9 C 1.509858 2.132456 2.138055 2.546851 3.464920 10 H 2.205166 3.068108 2.501118 2.944765 3.927025 11 C 2.502019 2.624666 3.243299 3.520535 4.391074 12 H 2.757398 2.437315 3.578167 3.770483 4.467131 13 H 3.484577 3.694239 4.141192 4.411977 5.355125 14 C 3.520535 4.391074 3.394563 2.502019 2.624666 15 H 3.770483 4.467131 3.525252 2.757398 2.437315 16 H 4.411977 5.355125 4.221921 3.484577 3.694239 6 7 8 9 10 6 H 0.000000 7 C 2.138055 0.000000 8 H 2.501118 1.075688 0.000000 9 C 2.753326 3.081131 2.926351 0.000000 10 H 3.262078 2.926351 2.505753 1.075688 0.000000 11 C 3.394563 4.242474 3.994464 1.316399 2.070215 12 H 3.525252 4.791860 4.711821 2.093155 3.040479 13 H 4.221921 4.916407 4.459971 2.092154 2.413359 14 C 3.243299 1.316399 2.070215 4.242474 3.994464 15 H 3.578167 2.093155 3.040479 4.791860 4.711821 16 H 4.141192 2.092154 2.413359 4.916407 4.459971 11 12 13 14 15 11 C 0.000000 12 H 1.074787 0.000000 13 H 1.073424 1.824608 0.000000 14 C 5.472460 6.010616 6.153849 0.000000 15 H 6.010616 6.410929 6.804450 1.074787 0.000000 16 H 6.153849 6.804450 6.712026 1.073424 1.824608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482963 0.609456 0.746570 2 1 0 0.337670 1.169952 1.663699 3 1 0 1.502095 0.236549 0.740407 4 6 0 -0.482963 -0.609456 0.746570 5 1 0 -0.337670 -1.169952 1.663699 6 1 0 -1.502095 -0.236549 0.740407 7 6 0 -0.261811 -1.518156 -0.438768 8 1 0 -0.552854 -1.124301 -1.396514 9 6 0 0.261811 1.518156 -0.438768 10 1 0 0.552854 1.124301 -1.396514 11 6 0 -0.261811 2.723676 -0.364956 12 1 0 -0.559601 3.156240 0.572796 13 1 0 -0.412134 3.330611 -1.237465 14 6 0 0.261811 -2.723676 -0.364956 15 1 0 0.559601 -3.156240 0.572796 16 1 0 0.412134 -3.330611 -1.237465 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9588892 1.6548865 1.5514708 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4559608143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691530111 A.U. after 9 cycles Convg = 0.7020D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000033264 0.000039602 -0.000014326 2 1 -0.000002976 -0.000032923 -0.000022900 3 1 -0.000011395 -0.000020938 0.000007014 4 6 0.000033264 -0.000039602 -0.000014326 5 1 0.000002976 0.000032923 -0.000022900 6 1 0.000011395 0.000020938 0.000007014 7 6 -0.000034718 -0.000014534 0.000009825 8 1 0.000045595 0.000007736 0.000014745 9 6 0.000034718 0.000014534 0.000009825 10 1 -0.000045595 -0.000007736 0.000014745 11 6 0.000018647 -0.000015304 0.000014115 12 1 -0.000020989 -0.000001165 -0.000005759 13 1 0.000002508 -0.000006280 -0.000002714 14 6 -0.000018647 0.000015304 0.000014115 15 1 0.000020989 0.000001165 -0.000005759 16 1 -0.000002508 0.000006280 -0.000002714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045595 RMS 0.000020710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062937 RMS 0.000018848 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -2.84D-06 DEPred=-2.87D-06 R= 9.92D-01 SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.5297D+00 6.3862D-02 Trust test= 9.92D-01 RLast= 2.13D-02 DXMaxT set to 9.10D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00311 0.00570 0.01664 0.01944 Eigenvalues --- 0.03202 0.03202 0.03229 0.03921 0.04103 Eigenvalues --- 0.04850 0.05331 0.05432 0.08931 0.09213 Eigenvalues --- 0.12767 0.13452 0.15523 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16141 0.21131 0.21991 Eigenvalues --- 0.22000 0.22709 0.28333 0.30872 0.31516 Eigenvalues --- 0.35030 0.35086 0.35220 0.35619 0.36341 Eigenvalues --- 0.36751 0.36783 0.36942 0.36986 0.37539 Eigenvalues --- 0.62984 0.63438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.60772417D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65352 0.37413 0.05998 -0.15806 0.07043 Iteration 1 RMS(Cart)= 0.00196018 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 ClnCor: largest displacement from symmetrization is 5.54D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04963 0.00000 0.00000 0.00000 0.00001 2.04963 R2 2.05079 0.00000 -0.00001 -0.00001 -0.00002 2.05077 R3 2.93897 0.00006 0.00047 -0.00031 0.00015 2.93912 R4 2.85322 -0.00001 -0.00011 0.00007 -0.00004 2.85318 R5 2.04963 0.00000 0.00000 0.00000 0.00001 2.04963 R6 2.05079 0.00000 -0.00001 -0.00001 -0.00002 2.05077 R7 2.85322 -0.00001 -0.00011 0.00007 -0.00004 2.85318 R8 2.03276 -0.00001 0.00002 -0.00002 0.00000 2.03275 R9 2.48763 0.00002 0.00003 -0.00001 0.00002 2.48765 R10 2.03276 -0.00001 0.00002 -0.00002 0.00000 2.03275 R11 2.48763 0.00002 0.00003 -0.00001 0.00002 2.48765 R12 2.03105 -0.00001 -0.00002 0.00001 -0.00002 2.03104 R13 2.02848 0.00001 0.00004 -0.00003 0.00001 2.02849 R14 2.03105 -0.00001 -0.00002 0.00001 -0.00002 2.03104 R15 2.02848 0.00001 0.00004 -0.00003 0.00001 2.02849 A1 1.88407 0.00000 -0.00002 0.00001 -0.00001 1.88406 A2 1.89845 0.00000 -0.00003 0.00002 -0.00001 1.89844 A3 1.91049 -0.00004 -0.00005 -0.00017 -0.00022 1.91027 A4 1.89014 0.00001 0.00005 0.00013 0.00017 1.89031 A5 1.91760 -0.00002 -0.00002 -0.00004 -0.00006 1.91755 A6 1.96137 0.00005 0.00007 0.00005 0.00013 1.96150 A7 1.89845 0.00000 -0.00003 0.00002 -0.00001 1.89844 A8 1.89014 0.00001 0.00005 0.00013 0.00017 1.89031 A9 1.96137 0.00005 0.00007 0.00005 0.00013 1.96150 A10 1.88407 0.00000 -0.00002 0.00001 -0.00001 1.88406 A11 1.91049 -0.00004 -0.00005 -0.00017 -0.00022 1.91027 A12 1.91760 -0.00002 -0.00002 -0.00004 -0.00006 1.91755 A13 2.02528 -0.00001 -0.00014 0.00008 -0.00006 2.02522 A14 2.17171 -0.00001 0.00011 -0.00012 -0.00001 2.17169 A15 2.08616 0.00001 0.00003 0.00005 0.00008 2.08624 A16 2.02528 -0.00001 -0.00014 0.00008 -0.00006 2.02522 A17 2.17171 -0.00001 0.00011 -0.00012 -0.00001 2.17169 A18 2.08616 0.00001 0.00003 0.00005 0.00008 2.08624 A19 2.12668 0.00000 0.00001 -0.00001 0.00000 2.12668 A20 2.12695 0.00001 0.00001 0.00000 0.00001 2.12696 A21 2.02955 0.00000 -0.00002 0.00001 -0.00001 2.02954 A22 2.12668 0.00000 0.00001 -0.00001 0.00000 2.12668 A23 2.12695 0.00001 0.00001 0.00000 0.00001 2.12696 A24 2.02955 0.00000 -0.00002 0.00001 -0.00001 2.02954 D1 -0.93325 -0.00002 -0.00126 -0.00088 -0.00214 -0.93539 D2 1.11015 -0.00002 -0.00127 -0.00079 -0.00206 1.10809 D3 -3.05152 0.00000 -0.00122 -0.00071 -0.00193 -3.05346 D4 1.11015 -0.00002 -0.00127 -0.00079 -0.00206 1.10809 D5 -3.12963 -0.00001 -0.00128 -0.00070 -0.00198 -3.13161 D6 -1.00812 0.00000 -0.00123 -0.00062 -0.00185 -1.00997 D7 -3.05152 0.00000 -0.00122 -0.00071 -0.00193 -3.05346 D8 -1.00812 0.00000 -0.00123 -0.00062 -0.00185 -1.00997 D9 1.11339 0.00002 -0.00118 -0.00054 -0.00173 1.11167 D10 2.95252 -0.00003 -0.00208 -0.00008 -0.00216 2.95036 D11 -0.19907 -0.00001 -0.00152 -0.00002 -0.00154 -0.20061 D12 0.88646 0.00001 -0.00202 0.00004 -0.00198 0.88448 D13 -2.26513 0.00003 -0.00146 0.00010 -0.00136 -2.26649 D14 -1.21930 -0.00002 -0.00211 -0.00013 -0.00224 -1.22154 D15 1.91230 0.00000 -0.00154 -0.00008 -0.00162 1.91067 D16 -1.21930 -0.00002 -0.00211 -0.00013 -0.00224 -1.22154 D17 1.91230 0.00000 -0.00154 -0.00008 -0.00162 1.91067 D18 2.95252 -0.00003 -0.00208 -0.00008 -0.00216 2.95036 D19 -0.19907 -0.00001 -0.00152 -0.00002 -0.00154 -0.20061 D20 0.88646 0.00001 -0.00202 0.00004 -0.00198 0.88448 D21 -2.26513 0.00003 -0.00146 0.00010 -0.00136 -2.26649 D22 0.01752 0.00001 -0.00002 0.00010 0.00008 0.01760 D23 -3.12767 -0.00001 -0.00022 0.00000 -0.00023 -3.12789 D24 -3.13440 0.00003 0.00056 0.00016 0.00072 -3.13368 D25 0.00360 0.00001 0.00036 0.00006 0.00041 0.00401 D26 0.01752 0.00001 -0.00002 0.00010 0.00008 0.01760 D27 -3.12767 -0.00001 -0.00022 0.00000 -0.00023 -3.12789 D28 -3.13440 0.00003 0.00056 0.00016 0.00072 -3.13368 D29 0.00360 0.00001 0.00036 0.00006 0.00041 0.00401 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007134 0.001800 NO RMS Displacement 0.001961 0.001200 NO Predicted change in Energy=-2.489437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558882 -0.540743 1.136392 2 1 0 -0.487805 -1.116172 2.053031 3 1 0 -1.520264 -0.037330 1.131251 4 6 0 0.558882 0.540743 1.136392 5 1 0 0.487805 1.116172 2.053031 6 1 0 1.520264 0.037330 1.131251 7 6 0 0.459909 1.469970 -0.049505 8 1 0 0.699387 1.041252 -1.006560 9 6 0 -0.459909 -1.469970 -0.049505 10 1 0 -0.699387 -1.041252 -1.006560 11 6 0 -0.097569 -2.733440 0.023165 12 1 0 0.142869 -3.201503 0.960319 13 1 0 -0.029195 -3.354478 -0.849696 14 6 0 0.097569 2.733440 0.023165 15 1 0 -0.142869 3.201503 0.960319 16 1 0 0.029195 3.354478 -0.849696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084618 0.000000 3 H 1.085221 1.754865 0.000000 4 C 1.555317 2.163596 2.158018 0.000000 5 H 2.163596 2.436221 2.492505 1.084618 0.000000 6 H 2.158018 2.492505 3.041444 1.085221 1.754865 7 C 2.547009 3.465104 2.754491 1.509838 2.132278 8 H 2.945878 3.927468 3.265031 2.205107 3.067814 9 C 1.509838 2.132278 2.137988 2.547009 3.465104 10 H 2.205107 3.067814 2.500387 2.945878 3.927468 11 C 2.502001 2.624538 3.243598 3.520011 4.391188 12 H 2.757372 2.437289 3.578718 3.769414 4.467138 13 H 3.484569 3.694072 4.141366 4.411704 5.355355 14 C 3.520011 4.391188 3.394466 2.502001 2.624538 15 H 3.769414 4.467138 3.523702 2.757372 2.437289 16 H 4.411704 5.355355 4.222480 3.484569 3.694072 6 7 8 9 10 6 H 0.000000 7 C 2.137988 0.000000 8 H 2.500387 1.075687 0.000000 9 C 2.754491 3.080472 2.926800 0.000000 10 H 3.265031 2.926800 2.508664 1.075687 0.000000 11 C 3.394466 4.240839 3.992965 1.316408 2.070271 12 H 3.523702 4.789877 4.709490 2.093154 3.040509 13 H 4.222480 4.914756 4.458462 2.092174 2.413458 14 C 3.243598 1.316408 2.070271 4.240839 3.992965 15 H 3.578718 2.093154 3.040509 4.789877 4.709490 16 H 4.141366 2.092174 2.413458 4.914756 4.458462 11 12 13 14 15 11 C 0.000000 12 H 1.074779 0.000000 13 H 1.073429 1.824599 0.000000 14 C 5.470362 6.008649 6.151480 0.000000 15 H 6.008649 6.409379 6.802203 1.074779 0.000000 16 H 6.151480 6.802203 6.709211 1.073429 1.824599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482938 0.609528 0.747320 2 1 0 0.336823 1.170617 1.663959 3 1 0 1.502159 0.236881 0.742179 4 6 0 -0.482938 -0.609528 0.747320 5 1 0 -0.336823 -1.170617 1.663959 6 1 0 -1.502159 -0.236881 0.742179 7 6 0 -0.262654 -1.517676 -0.438577 8 1 0 -0.556419 -1.124165 -1.395632 9 6 0 0.262654 1.517676 -0.438577 10 1 0 0.556419 1.124165 -1.395632 11 6 0 -0.262654 2.722541 -0.365907 12 1 0 -0.562542 3.154930 0.571247 13 1 0 -0.412084 3.329199 -1.238768 14 6 0 0.262654 -2.722541 -0.365907 15 1 0 0.562542 -3.154930 0.571247 16 1 0 0.412084 -3.329199 -1.238768 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9435803 1.6558606 1.5522743 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4629749981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691530341 A.U. after 8 cycles Convg = 0.8411D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000015792 0.000020380 0.000008841 2 1 0.000000425 -0.000006320 -0.000003924 3 1 -0.000000725 0.000000732 0.000000981 4 6 -0.000015792 -0.000020380 0.000008841 5 1 -0.000000425 0.000006320 -0.000003924 6 1 0.000000725 -0.000000732 0.000000981 7 6 0.000005592 -0.000001749 -0.000011258 8 1 0.000003104 0.000003052 0.000003749 9 6 -0.000005592 0.000001749 -0.000011258 10 1 -0.000003104 -0.000003052 0.000003749 11 6 -0.000000078 -0.000006355 0.000003249 12 1 0.000000356 0.000001825 -0.000001010 13 1 0.000002580 -0.000002637 -0.000000628 14 6 0.000000078 0.000006355 0.000003249 15 1 -0.000000356 -0.000001825 -0.000001010 16 1 -0.000002580 0.000002637 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020380 RMS 0.000006658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014477 RMS 0.000004622 Search for a local minimum. Step number 8 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 3 4 5 6 7 8 DE= -2.30D-07 DEPred=-2.49D-07 R= 9.26D-01 Trust test= 9.26D-01 RLast= 8.77D-03 DXMaxT set to 9.10D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00303 0.00570 0.01664 0.02028 Eigenvalues --- 0.03202 0.03202 0.03288 0.04102 0.04134 Eigenvalues --- 0.04896 0.05377 0.05432 0.09214 0.09285 Eigenvalues --- 0.12768 0.13502 0.15605 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16122 0.21144 0.21991 Eigenvalues --- 0.22000 0.22281 0.29359 0.30872 0.31754 Eigenvalues --- 0.35057 0.35086 0.35220 0.35617 0.36341 Eigenvalues --- 0.36775 0.36783 0.36974 0.36986 0.37523 Eigenvalues --- 0.62984 0.63399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.82194606D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11415 -0.11891 0.00316 0.01182 -0.01022 Iteration 1 RMS(Cart)= 0.00090637 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.28D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04963 0.00000 0.00000 0.00000 0.00000 2.04964 R2 2.05077 0.00000 -0.00002 0.00001 0.00000 2.05077 R3 2.93912 -0.00001 0.00006 -0.00011 -0.00005 2.93907 R4 2.85318 0.00001 -0.00001 0.00005 0.00003 2.85321 R5 2.04963 0.00000 0.00000 0.00000 0.00000 2.04964 R6 2.05077 0.00000 -0.00002 0.00001 0.00000 2.05077 R7 2.85318 0.00001 -0.00001 0.00005 0.00003 2.85321 R8 2.03275 0.00000 0.00000 -0.00001 -0.00001 2.03275 R9 2.48765 0.00001 0.00000 0.00001 0.00001 2.48766 R10 2.03275 0.00000 0.00000 -0.00001 -0.00001 2.03275 R11 2.48765 0.00001 0.00000 0.00001 0.00001 2.48766 R12 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R13 2.02849 0.00000 0.00000 0.00000 0.00001 2.02849 R14 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00001 2.02849 A1 1.88406 0.00000 0.00002 0.00000 0.00002 1.88408 A2 1.89844 0.00000 -0.00001 0.00000 -0.00001 1.89842 A3 1.91027 -0.00001 -0.00001 -0.00003 -0.00004 1.91023 A4 1.89031 0.00000 0.00001 -0.00002 -0.00001 1.89030 A5 1.91755 0.00000 -0.00001 0.00001 0.00000 1.91755 A6 1.96150 0.00001 0.00000 0.00004 0.00004 1.96154 A7 1.89844 0.00000 -0.00001 0.00000 -0.00001 1.89842 A8 1.89031 0.00000 0.00001 -0.00002 -0.00001 1.89030 A9 1.96150 0.00001 0.00000 0.00004 0.00004 1.96154 A10 1.88406 0.00000 0.00002 0.00000 0.00002 1.88408 A11 1.91027 -0.00001 -0.00001 -0.00003 -0.00004 1.91023 A12 1.91755 0.00000 -0.00001 0.00001 0.00000 1.91755 A13 2.02522 0.00000 -0.00003 0.00003 0.00000 2.02522 A14 2.17169 -0.00001 0.00000 -0.00003 -0.00003 2.17166 A15 2.08624 0.00000 0.00003 0.00000 0.00003 2.08627 A16 2.02522 0.00000 -0.00003 0.00003 0.00000 2.02522 A17 2.17169 -0.00001 0.00000 -0.00003 -0.00003 2.17166 A18 2.08624 0.00000 0.00003 0.00000 0.00003 2.08627 A19 2.12668 0.00000 0.00000 -0.00002 -0.00002 2.12666 A20 2.12696 0.00000 0.00000 0.00002 0.00002 2.12699 A21 2.02954 0.00000 0.00000 0.00000 -0.00001 2.02953 A22 2.12668 0.00000 0.00000 -0.00002 -0.00002 2.12666 A23 2.12696 0.00000 0.00000 0.00002 0.00002 2.12699 A24 2.02954 0.00000 0.00000 0.00000 -0.00001 2.02953 D1 -0.93539 0.00000 -0.00061 -0.00021 -0.00081 -0.93621 D2 1.10809 0.00000 -0.00058 -0.00022 -0.00080 1.10729 D3 -3.05346 0.00000 -0.00059 -0.00019 -0.00078 -3.05424 D4 1.10809 0.00000 -0.00058 -0.00022 -0.00080 1.10729 D5 -3.13161 0.00000 -0.00056 -0.00023 -0.00079 -3.13241 D6 -1.00997 0.00000 -0.00057 -0.00021 -0.00077 -1.01075 D7 -3.05346 0.00000 -0.00059 -0.00019 -0.00078 -3.05424 D8 -1.00997 0.00000 -0.00057 -0.00021 -0.00077 -1.01075 D9 1.11167 0.00000 -0.00057 -0.00018 -0.00076 1.11091 D10 2.95036 0.00000 -0.00085 -0.00005 -0.00090 2.94946 D11 -0.20061 0.00000 -0.00086 -0.00004 -0.00090 -0.20151 D12 0.88448 0.00000 -0.00086 -0.00003 -0.00090 0.88359 D13 -2.26649 0.00000 -0.00087 -0.00003 -0.00090 -2.26739 D14 -1.22154 0.00000 -0.00087 -0.00005 -0.00091 -1.22245 D15 1.91067 0.00000 -0.00088 -0.00004 -0.00091 1.90976 D16 -1.22154 0.00000 -0.00087 -0.00005 -0.00091 -1.22245 D17 1.91067 0.00000 -0.00088 -0.00004 -0.00091 1.90976 D18 2.95036 0.00000 -0.00085 -0.00005 -0.00090 2.94946 D19 -0.20061 0.00000 -0.00086 -0.00004 -0.00090 -0.20151 D20 0.88448 0.00000 -0.00086 -0.00003 -0.00090 0.88359 D21 -2.26649 0.00000 -0.00087 -0.00003 -0.00090 -2.26739 D22 0.01760 0.00000 0.00007 -0.00006 0.00001 0.01761 D23 -3.12789 0.00000 0.00008 -0.00002 0.00005 -3.12784 D24 -3.13368 0.00000 0.00006 -0.00006 0.00001 -3.13367 D25 0.00401 0.00000 0.00007 -0.00001 0.00005 0.00406 D26 0.01760 0.00000 0.00007 -0.00006 0.00001 0.01761 D27 -3.12789 0.00000 0.00008 -0.00002 0.00005 -3.12784 D28 -3.13368 0.00000 0.00006 -0.00006 0.00001 -3.13367 D29 0.00401 0.00000 0.00007 -0.00001 0.00005 0.00406 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003093 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-1.689986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558964 -0.540640 1.136738 2 1 0 -0.487712 -1.116341 2.053195 3 1 0 -1.520256 -0.037057 1.132006 4 6 0 0.558964 0.540640 1.136738 5 1 0 0.487712 1.116341 2.053195 6 1 0 1.520256 0.037057 1.132006 7 6 0 0.460508 1.469603 -0.049431 8 1 0 0.701024 1.040837 -1.006200 9 6 0 -0.460508 -1.469603 -0.049431 10 1 0 -0.701024 -1.040837 -1.006200 11 6 0 -0.097433 -2.732897 0.022737 12 1 0 0.144031 -3.200962 0.959624 13 1 0 -0.029411 -3.353772 -0.850272 14 6 0 0.097433 2.732897 0.022737 15 1 0 -0.144031 3.200962 0.959624 16 1 0 0.029411 3.353772 -0.850272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084620 0.000000 3 H 1.085219 1.754876 0.000000 4 C 1.555290 2.163564 2.157988 0.000000 5 H 2.163564 2.436457 2.492159 1.084620 0.000000 6 H 2.157988 2.492159 3.041416 1.085219 1.754876 7 C 2.547036 3.465150 2.754858 1.509856 2.132269 8 H 2.946323 3.927646 3.266170 2.205122 3.067751 9 C 1.509856 2.132269 2.138001 2.547036 3.465150 10 H 2.205122 3.067751 2.500128 2.946323 3.927646 11 C 2.502000 2.624563 3.243834 3.519645 4.391104 12 H 2.757334 2.437344 3.579087 3.768703 4.466892 13 H 3.484587 3.694084 4.141575 4.411444 5.355319 14 C 3.519645 4.391104 3.394119 2.502000 2.624563 15 H 3.768703 4.466892 3.522568 2.757334 2.437344 16 H 4.411444 5.355319 4.222395 3.484587 3.694084 6 7 8 9 10 6 H 0.000000 7 C 2.138001 0.000000 8 H 2.500128 1.075683 0.000000 9 C 2.754858 3.080130 2.926922 0.000000 10 H 3.266170 2.926922 2.509801 1.075683 0.000000 11 C 3.394119 4.239990 3.992156 1.316413 2.070290 12 H 3.522568 4.788792 4.708244 2.093147 3.040513 13 H 4.222395 4.913890 4.457626 2.092196 2.413513 14 C 3.243834 1.316413 2.070290 4.239990 3.992156 15 H 3.579087 2.093147 3.040513 4.788792 4.708244 16 H 4.141575 2.092196 2.413513 4.913890 4.457626 11 12 13 14 15 11 C 0.000000 12 H 1.074778 0.000000 13 H 1.073432 1.824597 0.000000 14 C 5.469267 6.007547 6.150266 0.000000 15 H 6.007547 6.408402 6.800985 1.074778 0.000000 16 H 6.150266 6.800985 6.707801 1.073432 1.824597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482948 0.609502 0.747668 2 1 0 0.336549 1.170818 1.664124 3 1 0 1.502155 0.236815 0.742936 4 6 0 -0.482948 -0.609502 0.747668 5 1 0 -0.336549 -1.170818 1.664124 6 1 0 -1.502155 -0.236815 0.742936 7 6 0 -0.263089 -1.517427 -0.438501 8 1 0 -0.557943 -1.124044 -1.395270 9 6 0 0.263089 1.517427 -0.438501 10 1 0 0.557943 1.124044 -1.395270 11 6 0 -0.263089 2.721949 -0.366334 12 1 0 -0.564055 3.154164 0.570553 13 1 0 -0.412233 3.328470 -1.239342 14 6 0 0.263089 -2.721949 -0.366334 15 1 0 0.564055 -3.154164 0.570553 16 1 0 0.412233 -3.328470 -1.239342 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9360814 1.6563896 1.5527220 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4680105106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691530357 A.U. after 8 cycles Convg = 0.5201D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000005990 0.000006894 0.000004728 2 1 -0.000001066 -0.000001243 -0.000001332 3 1 -0.000001566 -0.000001851 -0.000000667 4 6 -0.000005990 -0.000006894 0.000004728 5 1 0.000001066 0.000001243 -0.000001332 6 1 0.000001566 0.000001851 -0.000000667 7 6 0.000003635 -0.000000023 -0.000005609 8 1 -0.000001044 0.000000568 0.000000882 9 6 -0.000003635 0.000000023 -0.000005609 10 1 0.000001044 -0.000000568 0.000000882 11 6 0.000001268 0.000000274 0.000000635 12 1 -0.000000224 -0.000000306 0.000000639 13 1 -0.000000112 -0.000000052 0.000000723 14 6 -0.000001268 -0.000000274 0.000000635 15 1 0.000000224 0.000000306 0.000000639 16 1 0.000000112 0.000000052 0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006894 RMS 0.000002635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004318 RMS 0.000001330 Search for a local minimum. Step number 9 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 3 4 5 6 7 8 9 DE= -1.59D-08 DEPred=-1.69D-08 R= 9.43D-01 Trust test= 9.43D-01 RLast= 3.92D-03 DXMaxT set to 9.10D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00305 0.00570 0.01664 0.02071 Eigenvalues --- 0.03202 0.03202 0.03292 0.04102 0.04170 Eigenvalues --- 0.04884 0.05370 0.05432 0.09106 0.09215 Eigenvalues --- 0.12768 0.13522 0.15626 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16090 0.20864 0.21991 Eigenvalues --- 0.22000 0.22128 0.29278 0.30872 0.31806 Eigenvalues --- 0.35070 0.35086 0.35220 0.35622 0.36341 Eigenvalues --- 0.36783 0.36799 0.36986 0.36991 0.37527 Eigenvalues --- 0.62984 0.63400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.01538948D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.94186 0.07516 -0.01382 -0.00444 0.00125 Iteration 1 RMS(Cart)= 0.00008046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.33D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R2 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R3 2.93907 0.00000 0.00000 -0.00002 -0.00002 2.93905 R4 2.85321 0.00000 0.00000 0.00001 0.00001 2.85322 R5 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R6 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R7 2.85321 0.00000 0.00000 0.00001 0.00001 2.85322 R8 2.03275 0.00000 0.00000 0.00000 0.00000 2.03274 R9 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R10 2.03275 0.00000 0.00000 0.00000 0.00000 2.03274 R11 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R12 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R13 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R14 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 1.88408 0.00000 0.00000 0.00000 -0.00001 1.88407 A2 1.89842 0.00000 0.00000 0.00001 0.00001 1.89844 A3 1.91023 0.00000 0.00000 -0.00002 -0.00002 1.91021 A4 1.89030 0.00000 0.00001 0.00002 0.00002 1.89032 A5 1.91755 0.00000 -0.00001 -0.00001 -0.00002 1.91753 A6 1.96154 0.00000 0.00000 0.00000 0.00001 1.96155 A7 1.89842 0.00000 0.00000 0.00001 0.00001 1.89844 A8 1.89030 0.00000 0.00001 0.00002 0.00002 1.89032 A9 1.96154 0.00000 0.00000 0.00000 0.00001 1.96155 A10 1.88408 0.00000 0.00000 0.00000 -0.00001 1.88407 A11 1.91023 0.00000 0.00000 -0.00002 -0.00002 1.91021 A12 1.91755 0.00000 -0.00001 -0.00001 -0.00002 1.91753 A13 2.02522 0.00000 0.00000 0.00001 0.00001 2.02523 A14 2.17166 0.00000 0.00000 -0.00002 -0.00002 2.17164 A15 2.08627 0.00000 0.00000 0.00001 0.00001 2.08627 A16 2.02522 0.00000 0.00000 0.00001 0.00001 2.02523 A17 2.17166 0.00000 0.00000 -0.00002 -0.00002 2.17164 A18 2.08627 0.00000 0.00000 0.00001 0.00001 2.08627 A19 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A20 2.12699 0.00000 0.00000 0.00001 0.00000 2.12699 A21 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A22 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A23 2.12699 0.00000 0.00000 0.00001 0.00000 2.12699 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 -0.93621 0.00000 0.00002 0.00002 0.00004 -0.93617 D2 1.10729 0.00000 0.00002 0.00004 0.00005 1.10734 D3 -3.05424 0.00000 0.00001 0.00004 0.00005 -3.05419 D4 1.10729 0.00000 0.00002 0.00004 0.00005 1.10734 D5 -3.13241 0.00000 0.00002 0.00005 0.00006 -3.13234 D6 -1.01075 0.00000 0.00001 0.00005 0.00006 -1.01069 D7 -3.05424 0.00000 0.00001 0.00004 0.00005 -3.05419 D8 -1.01075 0.00000 0.00001 0.00005 0.00006 -1.01069 D9 1.11091 0.00000 0.00001 0.00005 0.00006 1.11097 D10 2.94946 0.00000 0.00005 0.00001 0.00005 2.94952 D11 -0.20151 0.00000 0.00004 0.00000 0.00004 -0.20147 D12 0.88359 0.00000 0.00005 0.00003 0.00008 0.88367 D13 -2.26739 0.00000 0.00005 0.00002 0.00007 -2.26732 D14 -1.22245 0.00000 0.00005 0.00001 0.00006 -1.22239 D15 1.90976 0.00000 0.00005 0.00000 0.00005 1.90981 D16 -1.22245 0.00000 0.00005 0.00001 0.00006 -1.22239 D17 1.90976 0.00000 0.00005 0.00000 0.00005 1.90981 D18 2.94946 0.00000 0.00005 0.00001 0.00005 2.94952 D19 -0.20151 0.00000 0.00004 0.00000 0.00004 -0.20147 D20 0.88359 0.00000 0.00005 0.00003 0.00008 0.88367 D21 -2.26739 0.00000 0.00005 0.00002 0.00007 -2.26732 D22 0.01761 0.00000 0.00000 0.00002 0.00002 0.01762 D23 -3.12784 0.00000 0.00001 -0.00001 0.00000 -3.12784 D24 -3.13367 0.00000 0.00000 0.00000 0.00000 -3.13367 D25 0.00406 0.00000 0.00000 -0.00002 -0.00002 0.00405 D26 0.01761 0.00000 0.00000 0.00002 0.00002 0.01762 D27 -3.12784 0.00000 0.00001 -0.00001 0.00000 -3.12784 D28 -3.13367 0.00000 0.00000 0.00000 0.00000 -3.13367 D29 0.00406 0.00000 0.00000 -0.00002 -0.00002 0.00405 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-4.788979D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0846 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5553 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5099 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0852 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9496 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7717 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.4482 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3063 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.8673 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.3881 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7717 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3063 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.3881 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9496 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.4482 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.8673 -DE/DX = 0.0 ! ! A13 A(4,7,8) 116.0365 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.427 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.5343 -DE/DX = 0.0 ! ! A16 A(1,9,10) 116.0365 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.427 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.5343 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8487 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8673 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2836 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8487 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8673 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2836 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -53.6407 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 63.4428 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -174.9951 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 63.4428 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.4737 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -57.9116 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -174.9951 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -57.9116 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 63.6504 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 168.9919 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -11.5457 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 50.6258 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -129.9118 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -70.0413 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 109.4211 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -70.0413 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 109.4211 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 168.9919 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -11.5457 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 50.6258 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -129.9118 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 1.0089 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -179.2119 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.5463 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.2328 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 1.0089 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.2119 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.5463 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.2328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558964 -0.540640 1.136738 2 1 0 -0.487712 -1.116341 2.053195 3 1 0 -1.520256 -0.037057 1.132006 4 6 0 0.558964 0.540640 1.136738 5 1 0 0.487712 1.116341 2.053195 6 1 0 1.520256 0.037057 1.132006 7 6 0 0.460508 1.469603 -0.049431 8 1 0 0.701024 1.040837 -1.006200 9 6 0 -0.460508 -1.469603 -0.049431 10 1 0 -0.701024 -1.040837 -1.006200 11 6 0 -0.097433 -2.732897 0.022737 12 1 0 0.144031 -3.200962 0.959624 13 1 0 -0.029411 -3.353772 -0.850272 14 6 0 0.097433 2.732897 0.022737 15 1 0 -0.144031 3.200962 0.959624 16 1 0 0.029411 3.353772 -0.850272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084620 0.000000 3 H 1.085219 1.754876 0.000000 4 C 1.555290 2.163564 2.157988 0.000000 5 H 2.163564 2.436457 2.492159 1.084620 0.000000 6 H 2.157988 2.492159 3.041416 1.085219 1.754876 7 C 2.547036 3.465150 2.754858 1.509856 2.132269 8 H 2.946323 3.927646 3.266170 2.205122 3.067751 9 C 1.509856 2.132269 2.138001 2.547036 3.465150 10 H 2.205122 3.067751 2.500128 2.946323 3.927646 11 C 2.502000 2.624563 3.243834 3.519645 4.391104 12 H 2.757334 2.437344 3.579087 3.768703 4.466892 13 H 3.484587 3.694084 4.141575 4.411444 5.355319 14 C 3.519645 4.391104 3.394119 2.502000 2.624563 15 H 3.768703 4.466892 3.522568 2.757334 2.437344 16 H 4.411444 5.355319 4.222395 3.484587 3.694084 6 7 8 9 10 6 H 0.000000 7 C 2.138001 0.000000 8 H 2.500128 1.075683 0.000000 9 C 2.754858 3.080130 2.926922 0.000000 10 H 3.266170 2.926922 2.509801 1.075683 0.000000 11 C 3.394119 4.239990 3.992156 1.316413 2.070290 12 H 3.522568 4.788792 4.708244 2.093147 3.040513 13 H 4.222395 4.913890 4.457626 2.092196 2.413513 14 C 3.243834 1.316413 2.070290 4.239990 3.992156 15 H 3.579087 2.093147 3.040513 4.788792 4.708244 16 H 4.141575 2.092196 2.413513 4.913890 4.457626 11 12 13 14 15 11 C 0.000000 12 H 1.074778 0.000000 13 H 1.073432 1.824597 0.000000 14 C 5.469267 6.007547 6.150266 0.000000 15 H 6.007547 6.408402 6.800985 1.074778 0.000000 16 H 6.150266 6.800985 6.707801 1.073432 1.824597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482948 0.609502 0.747668 2 1 0 0.336549 1.170818 1.664124 3 1 0 1.502155 0.236815 0.742936 4 6 0 -0.482948 -0.609502 0.747668 5 1 0 -0.336549 -1.170818 1.664124 6 1 0 -1.502155 -0.236815 0.742936 7 6 0 -0.263089 -1.517427 -0.438501 8 1 0 -0.557943 -1.124044 -1.395270 9 6 0 0.263089 1.517427 -0.438501 10 1 0 0.557943 1.124044 -1.395270 11 6 0 -0.263089 2.721949 -0.366334 12 1 0 -0.564055 3.154164 0.570553 13 1 0 -0.412233 3.328470 -1.239342 14 6 0 0.263089 -2.721949 -0.366334 15 1 0 0.564055 -3.154164 0.570553 16 1 0 0.412233 -3.328470 -1.239342 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9360814 1.6563896 1.5527220 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61206 Alpha occ. eigenvalues -- -0.56499 -0.55840 -0.53462 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18928 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34623 0.36226 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45087 0.49785 0.52814 Alpha virt. eigenvalues -- 0.58398 0.61657 0.85084 0.89120 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02239 1.03408 Alpha virt. eigenvalues -- 1.09214 1.09386 1.11379 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20945 1.28289 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39428 1.41410 1.43200 Alpha virt. eigenvalues -- 1.43666 1.45673 1.63143 1.64856 1.67812 Alpha virt. eigenvalues -- 1.72744 1.76912 1.99122 2.09022 2.35751 Alpha virt. eigenvalues -- 2.49757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452924 0.391614 0.382231 0.249692 -0.039391 -0.048029 2 H 0.391614 0.496404 -0.022052 -0.039391 -0.002238 -0.000592 3 H 0.382231 -0.022052 0.503030 -0.048029 -0.000592 0.003401 4 C 0.249692 -0.039391 -0.048029 5.452924 0.391614 0.382231 5 H -0.039391 -0.002238 -0.000592 0.391614 0.496404 -0.022052 6 H -0.048029 -0.000592 0.003401 0.382231 -0.022052 0.503030 7 C -0.089714 0.003776 -0.000135 0.269567 -0.050735 -0.046027 8 H -0.000600 -0.000032 0.000242 -0.038321 0.002159 -0.000702 9 C 0.269567 -0.050735 -0.046027 -0.089714 0.003776 -0.000135 10 H -0.038321 0.002159 -0.000702 -0.000600 -0.000032 0.000242 11 C -0.081028 0.001129 0.001476 0.000615 -0.000035 0.001359 12 H -0.001877 0.002309 0.000056 0.000052 -0.000002 0.000085 13 H 0.002588 0.000060 -0.000060 -0.000067 0.000001 -0.000012 14 C 0.000615 -0.000035 0.001359 -0.081028 0.001129 0.001476 15 H 0.000052 -0.000002 0.000085 -0.001877 0.002309 0.000056 16 H -0.000067 0.000001 -0.000012 0.002588 0.000060 -0.000060 7 8 9 10 11 12 1 C -0.089714 -0.000600 0.269567 -0.038321 -0.081028 -0.001877 2 H 0.003776 -0.000032 -0.050735 0.002159 0.001129 0.002309 3 H -0.000135 0.000242 -0.046027 -0.000702 0.001476 0.000056 4 C 0.269567 -0.038321 -0.089714 -0.000600 0.000615 0.000052 5 H -0.050735 0.002159 0.003776 -0.000032 -0.000035 -0.000002 6 H -0.046027 -0.000702 -0.000135 0.000242 0.001359 0.000085 7 C 5.292917 0.398317 0.000234 0.001727 0.000114 0.000000 8 H 0.398317 0.454058 0.001727 0.000275 0.000110 0.000000 9 C 0.000234 0.001727 5.292917 0.398317 0.541312 -0.054865 10 H 0.001727 0.000275 0.398317 0.454058 -0.041781 0.002280 11 C 0.000114 0.000110 0.541312 -0.041781 5.196561 0.399740 12 H 0.000000 0.000000 -0.054865 0.002280 0.399740 0.469887 13 H 0.000002 -0.000002 -0.051309 -0.001997 0.396485 -0.021692 14 C 0.541312 -0.041781 0.000114 0.000110 0.000000 0.000000 15 H -0.054865 0.002280 0.000000 0.000000 0.000000 0.000000 16 H -0.051309 -0.001997 0.000002 -0.000002 0.000000 0.000000 13 14 15 16 1 C 0.002588 0.000615 0.000052 -0.000067 2 H 0.000060 -0.000035 -0.000002 0.000001 3 H -0.000060 0.001359 0.000085 -0.000012 4 C -0.000067 -0.081028 -0.001877 0.002588 5 H 0.000001 0.001129 0.002309 0.000060 6 H -0.000012 0.001476 0.000056 -0.000060 7 C 0.000002 0.541312 -0.054865 -0.051309 8 H -0.000002 -0.041781 0.002280 -0.001997 9 C -0.051309 0.000114 0.000000 0.000002 10 H -0.001997 0.000110 0.000000 -0.000002 11 C 0.396485 0.000000 0.000000 0.000000 12 H -0.021692 0.000000 0.000000 0.000000 13 H 0.466162 0.000000 0.000000 0.000000 14 C 0.000000 5.196561 0.399740 0.396485 15 H 0.000000 0.399740 0.469887 -0.021692 16 H 0.000000 0.396485 -0.021692 0.466162 Mulliken atomic charges: 1 1 C -0.450257 2 H 0.217624 3 H 0.225730 4 C -0.450257 5 H 0.217624 6 H 0.225730 7 C -0.215180 8 H 0.224268 9 C -0.215180 10 H 0.224268 11 C -0.416057 12 H 0.204028 13 H 0.209842 14 C -0.416057 15 H 0.204028 16 H 0.209842 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006902 4 C -0.006902 7 C 0.009088 9 C 0.009088 11 C -0.002186 14 C -0.002186 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4174 YY= -38.9460 ZZ= -36.5658 XY= -2.2413 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4410 YY= 0.0304 ZZ= 2.4106 XY= -2.2413 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6800 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3299 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5245 XYZ= -0.7049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6702 YYYY= -857.4125 ZZZZ= -147.3073 XXXY= 8.5673 XXXZ= 0.0000 YYYX= -27.5333 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.7409 XXZZ= -42.6752 YYZZ= -156.3975 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8152 N-N= 2.164680105106D+02 E-N=-9.711230775126D+02 KE= 2.312815412928D+02 Symmetry A KE= 1.167040320893D+02 Symmetry B KE= 1.145775092036D+02 1|1|UNPC-CHWS-274|FOpt|RHF|3-21G|C6H10|EW109|15-Mar-2012|0||# opt hf/3 -21g geom=connectivity||react_gauche_4||0,1|C,-0.5589635494,-0.5406395 394,1.1367382964|H,-0.487712497,-1.1163409025,2.0531946363|H,-1.520256 1688,-0.0370573384,1.1320059424|C,0.5589635506,0.5406395393,1.13673829 59|H,0.4877124992,1.1163409023,2.0531946359|H,1.52025617,0.0370573383, 1.1320059407|C,0.4605076505,1.4696030193,-0.0494311294|H,0.701024011,1 .0408367221,-1.0061996536|C,-0.4605076505,-1.4696030193,-0.049431129|H ,-0.7010240121,-1.0408367219,-1.0061996529|C,-0.097433394,-2.732897342 5,0.0227367036|H,0.1440311255,-3.2009623956,0.9596236359|H,-0.02941066 51,-3.3537717585,-0.8502722412|C,0.0974333941,2.7328973425,0.022736703 8|H,-0.1440311244,3.2009623955,0.9596236364|H,0.0294106642,3.353771758 6,-0.8502722408||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6915304|RM SD=5.201e-009|RMSF=2.635e-006|Dipole=0.,0.,0.050401|Quadrupole=-2.2178 107,0.4255635,1.7922473,-1.3688777,0.,0.|PG=C02 [X(C6H10)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 16:11:07 2012.