Entering Link 1 = C:\G09W\l1.exe PID= 968. 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 16-Mar-2012 ****************************************** %mem=250MB %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS \hf\ew109_chairTS_optredundant.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=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; ---------------------- chair ts opt redundant ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.05228 -3.77158 1.68908 H -1.11672 -3.66374 1.70399 C 0.7583 -2.77707 2.25286 H 0.31641 -1.91028 2.69817 H 1.82275 -2.88491 2.23796 C 0.52649 -4.90683 1.10586 H 1.59031 -5.02024 1.08796 H -0.09758 -5.66281 0.67698 C 2.59114 -2.6891 0.14558 H 3.65967 -2.68555 0.08957 C 1.91826 -1.60096 0.71751 H 2.46935 -0.76661 1.09837 H 0.84973 -1.60451 0.77353 C 1.86937 -3.78187 -0.35323 H 0.80073 -3.79112 -0.30002 H 2.38869 -4.60981 -0.7888 The following ModRedundant input section has been read: B 3 11 F B 6 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4014 estimate D2E/DX2 ! ! R3 R(1,6) 1.4014 estimate D2E/DX2 ! ! R4 R(1,15) 2.1644 estimate D2E/DX2 ! ! R5 R(3,4) 1.07 estimate D2E/DX2 ! ! R6 R(3,5) 1.07 estimate D2E/DX2 ! ! R7 R(3,11) 2.2552 Frozen ! ! R8 R(3,13) 1.8899 estimate D2E/DX2 ! ! R9 R(5,9) 2.2376 estimate D2E/DX2 ! ! R10 R(5,11) 1.9923 estimate D2E/DX2 ! ! R11 R(6,7) 1.07 estimate D2E/DX2 ! ! R12 R(6,8) 1.07 estimate D2E/DX2 ! ! R13 R(6,14) 2.2799 Frozen ! ! R14 R(6,15) 1.8156 estimate D2E/DX2 ! ! R15 R(7,14) 1.9205 estimate D2E/DX2 ! ! R16 R(9,10) 1.07 estimate D2E/DX2 ! ! R17 R(9,11) 1.4014 estimate D2E/DX2 ! ! R18 R(9,14) 1.4014 estimate D2E/DX2 ! ! R19 R(11,12) 1.07 estimate D2E/DX2 ! ! R20 R(11,13) 1.07 estimate D2E/DX2 ! ! R21 R(14,15) 1.07 estimate D2E/DX2 ! ! R22 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(2,1,15) 113.9397 estimate D2E/DX2 ! ! A4 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A5 A(3,1,15) 98.5207 estimate D2E/DX2 ! ! A6 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A7 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A8 A(1,3,11) 113.1852 estimate D2E/DX2 ! ! A9 A(1,3,13) 98.8225 estimate D2E/DX2 ! ! A10 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A11 A(4,3,11) 94.2025 estimate D2E/DX2 ! ! A12 A(4,3,13) 80.975 estimate D2E/DX2 ! ! A13 A(5,3,13) 90.2007 estimate D2E/DX2 ! ! A14 A(3,5,9) 110.2321 estimate D2E/DX2 ! ! A15 A(1,6,7) 120.2269 estimate D2E/DX2 ! ! A16 A(1,6,8) 119.8865 estimate D2E/DX2 ! ! A17 A(1,6,14) 96.3084 estimate D2E/DX2 ! ! A18 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A19 A(7,6,15) 84.376 estimate D2E/DX2 ! ! A20 A(8,6,14) 115.826 estimate D2E/DX2 ! ! A21 A(8,6,15) 102.2335 estimate D2E/DX2 ! ! A22 A(5,9,10) 113.0898 estimate D2E/DX2 ! ! A23 A(5,9,14) 95.0335 estimate D2E/DX2 ! ! A24 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A25 A(10,9,14) 119.8865 estimate D2E/DX2 ! ! A26 A(11,9,14) 120.2269 estimate D2E/DX2 ! ! A27 A(3,11,9) 96.8849 estimate D2E/DX2 ! ! A28 A(3,11,12) 115.4191 estimate D2E/DX2 ! ! A29 A(5,11,12) 104.8073 estimate D2E/DX2 ! ! A30 A(5,11,13) 84.8388 estimate D2E/DX2 ! ! A31 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A32 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A33 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A34 A(6,14,9) 117.4086 estimate D2E/DX2 ! ! A35 A(6,14,16) 99.4735 estimate D2E/DX2 ! ! A36 A(7,14,9) 108.0914 estimate D2E/DX2 ! ! A37 A(7,14,15) 79.1632 estimate D2E/DX2 ! ! A38 A(7,14,16) 82.938 estimate D2E/DX2 ! ! A39 A(9,14,15) 120.2269 estimate D2E/DX2 ! ! A40 A(9,14,16) 119.8865 estimate D2E/DX2 ! ! A41 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! A42 A(1,15,14) 116.0551 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -109.9871 estimate D2E/DX2 ! ! D4 D(2,1,3,13) -84.647 estimate D2E/DX2 ! ! D5 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D7 D(6,1,3,11) 70.0129 estimate D2E/DX2 ! ! D8 D(6,1,3,13) 95.353 estimate D2E/DX2 ! ! D9 D(15,1,3,4) 124.0103 estimate D2E/DX2 ! ! D10 D(15,1,3,5) -55.9897 estimate D2E/DX2 ! ! D11 D(15,1,3,11) 14.0232 estimate D2E/DX2 ! ! D12 D(15,1,3,13) 39.3633 estimate D2E/DX2 ! ! D13 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D14 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D15 D(2,1,6,14) 124.6844 estimate D2E/DX2 ! ! D16 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D17 D(3,1,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(3,1,6,14) -55.3156 estimate D2E/DX2 ! ! D19 D(2,1,15,14) 173.0955 estimate D2E/DX2 ! ! D20 D(3,1,15,14) 44.9409 estimate D2E/DX2 ! ! D21 D(1,3,5,9) 69.2835 estimate D2E/DX2 ! ! D22 D(4,3,5,9) -110.7165 estimate D2E/DX2 ! ! D23 D(13,3,5,9) -31.0231 estimate D2E/DX2 ! ! D24 D(1,3,11,9) -57.9215 estimate D2E/DX2 ! ! D25 D(1,3,11,12) 173.8487 estimate D2E/DX2 ! ! D26 D(4,3,11,9) 176.5855 estimate D2E/DX2 ! ! D27 D(4,3,11,12) 48.3556 estimate D2E/DX2 ! ! D28 D(3,5,9,10) 173.8794 estimate D2E/DX2 ! ! D29 D(3,5,9,14) -60.5769 estimate D2E/DX2 ! ! D30 D(1,6,14,9) 45.5704 estimate D2E/DX2 ! ! D31 D(1,6,14,16) 176.534 estimate D2E/DX2 ! ! D32 D(8,6,14,9) 173.1925 estimate D2E/DX2 ! ! D33 D(8,6,14,16) -55.8439 estimate D2E/DX2 ! ! D34 D(10,9,11,3) -124.8018 estimate D2E/DX2 ! ! D35 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D36 D(10,9,11,13) -180.0 estimate D2E/DX2 ! ! D37 D(14,9,11,3) 55.1982 estimate D2E/DX2 ! ! D38 D(14,9,11,12) 180.0 estimate D2E/DX2 ! ! D39 D(14,9,11,13) 0.0 estimate D2E/DX2 ! ! D40 D(5,9,14,6) 0.4762 estimate D2E/DX2 ! ! D41 D(5,9,14,7) -28.1005 estimate D2E/DX2 ! ! D42 D(5,9,14,15) 59.6888 estimate D2E/DX2 ! ! D43 D(5,9,14,16) -120.3112 estimate D2E/DX2 ! ! D44 D(10,9,14,6) 120.7874 estimate D2E/DX2 ! ! D45 D(10,9,14,7) 92.2107 estimate D2E/DX2 ! ! D46 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D47 D(10,9,14,16) 0.0 estimate D2E/DX2 ! ! D48 D(11,9,14,6) -59.2126 estimate D2E/DX2 ! ! D49 D(11,9,14,7) -87.7893 estimate D2E/DX2 ! ! D50 D(11,9,14,15) 0.0 estimate D2E/DX2 ! ! D51 D(11,9,14,16) 180.0 estimate D2E/DX2 ! ! D52 D(7,14,15,1) 41.7289 estimate D2E/DX2 ! ! D53 D(9,14,15,1) -63.0086 estimate D2E/DX2 ! ! D54 D(16,14,15,1) 116.9914 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052275 -3.771577 1.689085 2 1 0 -1.116723 -3.663740 1.703986 3 6 0 0.758305 -2.777072 2.252861 4 1 0 0.316406 -1.910280 2.698166 5 1 0 1.822753 -2.884909 2.237959 6 6 0 0.526488 -4.906831 1.105859 7 1 0 1.590311 -5.020237 1.087957 8 1 0 -0.097578 -5.662812 0.676983 9 6 0 2.591145 -2.689099 0.145584 10 1 0 3.659671 -2.685550 0.089569 11 6 0 1.918255 -1.600963 0.717512 12 1 0 2.469349 -0.766610 1.098369 13 1 0 0.849729 -1.604511 0.773528 14 6 0 1.869367 -3.781867 -0.353231 15 1 0 0.800731 -3.791121 -0.300018 16 1 0 2.388691 -4.609807 -0.788796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.149092 2.473232 1.070000 0.000000 5 H 2.145501 3.087430 1.070000 1.852234 0.000000 6 C 1.401400 2.145501 2.430067 3.399837 2.655207 7 H 2.149092 3.089920 2.661019 3.726585 2.436424 8 H 2.145501 2.467727 3.397561 4.282296 3.720358 9 C 3.246817 4.138457 2.794218 3.506660 2.237588 10 H 4.185266 5.135868 3.620240 4.310829 2.833654 11 C 3.088447 3.799905 2.255219 2.566045 1.992334 12 H 3.967034 4.649736 2.881402 2.915904 2.490771 13 H 2.519529 2.995515 1.889890 2.020435 2.175029 14 C 2.804259 3.628061 3.005958 3.901993 2.742439 15 H 2.164377 2.776488 2.747232 3.572287 2.882200 16 H 3.577826 4.404195 3.907525 4.872444 3.529420 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 3.178564 2.706278 4.044080 0.000000 10 H 3.972880 3.275637 4.829707 1.070000 0.000000 11 C 3.607852 3.454883 4.534738 1.401400 2.145501 12 H 4.573423 4.343519 5.544319 2.149092 2.473232 13 H 3.334703 3.509204 4.168515 2.145501 3.087430 14 C 2.279871 1.920536 2.910012 1.401400 2.145501 15 H 1.815629 2.015102 2.294497 2.149092 3.089920 16 H 2.673152 2.080401 3.072273 2.145501 2.467727 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.430067 3.399837 2.655207 0.000000 15 H 2.661019 3.726585 2.436424 1.070000 0.000000 16 H 3.397561 4.282296 3.720358 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501986 -0.544920 -0.197523 2 1 0 2.167233 -0.942659 -0.935188 3 6 0 0.510908 -1.362373 0.362348 4 1 0 0.417161 -2.382891 0.054688 5 1 0 -0.154339 -0.964633 1.100013 6 6 0 1.624769 0.791673 0.205425 7 1 0 0.962448 1.195041 0.942666 8 1 0 2.383441 1.410949 -0.225637 9 6 0 -1.542212 0.523057 0.168677 10 1 0 -2.295807 0.873175 0.842778 11 6 0 -1.574458 -0.801519 -0.287809 12 1 0 -2.350088 -1.463946 0.035440 13 1 0 -0.820864 -1.151638 -0.961910 14 6 0 -0.526355 1.390650 -0.254689 15 1 0 0.229969 1.046273 -0.928691 16 1 0 -0.506983 2.400921 0.097272 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0669986 3.2121520 2.1342288 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2855985526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.491900567 A.U. after 15 cycles Convg = 0.7937D-08 -V/T = 2.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18325 -11.17429 -11.17151 -11.17073 -11.16965 Alpha occ. eigenvalues -- -11.16194 -1.10146 -1.04283 -0.95943 -0.87614 Alpha occ. eigenvalues -- -0.79209 -0.73788 -0.66979 -0.65221 -0.60342 Alpha occ. eigenvalues -- -0.59762 -0.54851 -0.53426 -0.53044 -0.51593 Alpha occ. eigenvalues -- -0.42515 -0.33350 -0.23570 Alpha virt. eigenvalues -- 0.08264 0.17390 0.27953 0.28281 0.29835 Alpha virt. eigenvalues -- 0.32240 0.32847 0.34624 0.35944 0.38011 Alpha virt. eigenvalues -- 0.38886 0.39848 0.40588 0.51741 0.53965 Alpha virt. eigenvalues -- 0.55890 0.59681 0.84786 0.89182 0.93430 Alpha virt. eigenvalues -- 0.96046 0.98833 1.02979 1.04656 1.04914 Alpha virt. eigenvalues -- 1.06348 1.07367 1.14790 1.15221 1.18031 Alpha virt. eigenvalues -- 1.19079 1.24520 1.29917 1.33893 1.34407 Alpha virt. eigenvalues -- 1.35270 1.36749 1.40157 1.41078 1.42722 Alpha virt. eigenvalues -- 1.47051 1.61327 1.65910 1.66530 1.69061 Alpha virt. eigenvalues -- 1.78582 1.87092 1.92227 2.11102 2.16957 Alpha virt. eigenvalues -- 2.21150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.331517 0.406166 0.411569 -0.047813 -0.050314 0.429970 2 H 0.406166 0.430756 -0.033535 -0.000958 0.001438 -0.033905 3 C 0.411569 -0.033535 5.474953 0.391438 0.405348 -0.108240 4 H -0.047813 -0.000958 0.391438 0.454871 -0.015384 0.002729 5 H -0.050314 0.001438 0.405348 -0.015384 0.421231 0.001537 6 C 0.429970 -0.033905 -0.108240 0.002729 0.001537 5.457983 7 H -0.046683 0.001402 0.002555 0.000010 0.001209 0.399381 8 H -0.048261 -0.001020 0.002670 -0.000040 0.000032 0.387622 9 C 0.000757 -0.000070 -0.036523 0.001233 -0.018042 -0.009533 10 H -0.000100 0.000000 0.000152 -0.000011 0.000093 -0.000074 11 C -0.016213 -0.000021 0.016706 -0.008479 -0.026788 -0.003837 12 H 0.000344 0.000000 -0.000193 -0.000068 0.000215 0.000001 13 H -0.009641 0.000073 -0.024301 -0.003285 -0.004840 0.000076 14 C -0.043455 0.000117 -0.024673 0.000249 0.000830 -0.008200 15 H -0.026335 -0.000006 -0.000038 -0.000030 0.000451 -0.033176 16 H 0.001218 -0.000006 0.000224 -0.000002 -0.000017 -0.005205 7 8 9 10 11 12 1 C -0.046683 -0.048261 0.000757 -0.000100 -0.016213 0.000344 2 H 0.001402 -0.001020 -0.000070 0.000000 -0.000021 0.000000 3 C 0.002555 0.002670 -0.036523 0.000152 0.016706 -0.000193 4 H 0.000010 -0.000040 0.001233 -0.000011 -0.008479 -0.000068 5 H 0.001209 0.000032 -0.018042 0.000093 -0.026788 0.000215 6 C 0.399381 0.387622 -0.009533 -0.000074 -0.003837 0.000001 7 H 0.418473 -0.015888 -0.004010 -0.000055 -0.000143 -0.000002 8 H -0.015888 0.444074 0.000249 0.000000 -0.000004 0.000000 9 C -0.004010 0.000249 5.298616 0.405431 0.409047 -0.048081 10 H -0.000055 0.000000 0.405431 0.434354 -0.034651 -0.001086 11 C -0.000143 -0.000004 0.409047 -0.034651 5.435311 0.389965 12 H -0.000002 0.000000 -0.048081 -0.001086 0.389965 0.451724 13 H 0.000029 0.000000 -0.048883 0.001445 0.403054 -0.016854 14 C -0.021730 -0.000435 0.436364 -0.033295 -0.105923 0.002656 15 H -0.012443 0.000184 -0.049855 0.001468 0.001952 0.000020 16 H -0.001486 -0.000028 -0.047196 -0.001115 0.002659 -0.000041 13 14 15 16 1 C -0.009641 -0.043455 -0.026335 0.001218 2 H 0.000073 0.000117 -0.000006 -0.000006 3 C -0.024301 -0.024673 -0.000038 0.000224 4 H -0.003285 0.000249 -0.000030 -0.000002 5 H -0.004840 0.000830 0.000451 -0.000017 6 C 0.000076 -0.008200 -0.033176 -0.005205 7 H 0.000029 -0.021730 -0.012443 -0.001486 8 H 0.000000 -0.000435 0.000184 -0.000028 9 C -0.048883 0.436364 -0.049855 -0.047196 10 H 0.001445 -0.033295 0.001468 -0.001115 11 C 0.403054 -0.105923 0.001952 0.002659 12 H -0.016854 0.002656 0.000020 -0.000041 13 H 0.423775 0.002028 0.001166 0.000005 14 C 0.002028 5.476098 0.409568 0.391206 15 H 0.001166 0.409568 0.432493 -0.017190 16 H 0.000005 0.391206 -0.017190 0.460565 Mulliken atomic charges: 1 1 C -0.292727 2 H 0.229571 3 C -0.478113 4 H 0.225538 5 H 0.282999 6 C -0.477131 7 H 0.279382 8 H 0.230846 9 C -0.289505 10 H 0.227443 11 C -0.462635 12 H 0.221401 13 H 0.276153 14 C -0.481404 15 H 0.291771 16 H 0.216410 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063156 3 C 0.030425 6 C 0.033097 9 C -0.062061 11 C 0.034919 14 C 0.026776 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 619.2523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1515 Y= -0.0519 Z= 0.1047 Tot= 0.1914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2680 YY= -36.8229 ZZ= -41.6855 XY= 2.8352 XZ= -5.6089 YZ= 2.6855 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6759 YY= 2.7692 ZZ= -2.0933 XY= 2.8352 XZ= -5.6089 YZ= 2.6855 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4495 YYY= -0.6171 ZZZ= 0.4852 XYY= 0.3399 XXY= 0.6968 XXZ= -0.3449 XZZ= 0.8113 YZZ= -0.1001 YYZ= 0.2108 XYZ= -0.1274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -462.2174 YYYY= -294.8100 ZZZZ= -79.9154 XXXY= 14.6726 XXXZ= -32.0828 YYYX= 8.1181 YYYZ= 11.6362 ZZZX= -9.8649 ZZZY= 4.8821 XXYY= -125.0039 XXZZ= -96.6467 YYZZ= -69.2427 XXYZ= 4.2303 YYXZ= -8.8386 ZZXY= 0.5991 N-N= 2.262855985526D+02 E-N=-9.903942893003D+02 KE= 2.312147494566D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030845160 -0.014719302 0.019387146 2 1 -0.002352027 0.001110290 -0.002590380 3 6 -0.007539346 -0.012630416 0.004827591 4 1 0.001940305 -0.003076722 0.010937111 5 1 -0.011015162 -0.011201263 0.034725440 6 6 -0.011868623 0.021354912 0.034510774 7 1 -0.006246637 -0.019851544 0.027996429 8 1 0.002858769 -0.000417547 -0.008683351 9 6 -0.036052128 -0.006721573 -0.018240726 10 1 0.002813013 -0.001523534 0.002850727 11 6 0.001289334 -0.018778346 -0.016678539 12 1 -0.002516471 0.000233592 0.008322377 13 1 0.005314229 0.022593586 -0.032322956 14 6 0.022150793 0.029788355 -0.016551621 15 1 0.012844070 0.014767189 -0.042771682 16 1 -0.002465281 -0.000927679 -0.005718339 ------------------------------------------------------------------- Cartesian Forces: Max 0.042771682 RMS 0.017298130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029401349 RMS 0.007407550 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02128 0.02777 0.02866 0.03032 0.03201 Eigenvalues --- 0.03416 0.03991 0.04077 0.04361 0.04509 Eigenvalues --- 0.05085 0.05597 0.06313 0.07343 0.07831 Eigenvalues --- 0.09009 0.09499 0.10389 0.11511 0.11722 Eigenvalues --- 0.12268 0.12681 0.13057 0.13683 0.15392 Eigenvalues --- 0.16810 0.28341 0.31355 0.32329 0.32873 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38727 0.39626 0.40917 0.45357 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.89067573D-02 EMin= 2.12846782D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.02522841 RMS(Int)= 0.00063281 Iteration 2 RMS(Cart)= 0.00046139 RMS(Int)= 0.00031442 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00031442 Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00001430 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00001528 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00242 0.00000 0.00352 0.00352 2.02552 R2 2.64826 -0.02118 0.00000 -0.02557 -0.02559 2.62267 R3 2.64826 -0.02388 0.00000 -0.02689 -0.02720 2.62106 R4 4.09008 0.01896 0.00000 0.10588 0.10560 4.19568 R5 2.02201 0.00126 0.00000 0.00183 0.00183 2.02384 R6 2.02201 -0.01389 0.00000 -0.02869 -0.02865 1.99336 R7 4.26175 0.00111 0.00000 0.00000 0.00000 4.26174 R8 3.57137 0.02617 0.00000 0.14046 0.14029 3.71166 R9 4.22843 0.01483 0.00000 0.09018 0.09025 4.31868 R10 3.76497 0.01084 0.00000 0.05828 0.05863 3.82360 R11 2.02201 -0.00153 0.00000 -0.00858 -0.00840 2.01361 R12 2.02201 0.00211 0.00000 0.00307 0.00307 2.02508 R13 4.30833 0.00704 0.00000 0.00000 -0.00001 4.30833 R14 3.43104 0.01701 0.00000 0.07020 0.07084 3.50189 R15 3.62929 0.02444 0.00000 0.12119 0.12103 3.75032 R16 2.02201 0.00265 0.00000 0.00387 0.00387 2.02587 R17 2.64826 -0.01281 0.00000 -0.01242 -0.01254 2.63572 R18 2.64826 -0.02940 0.00000 -0.03585 -0.03584 2.61242 R19 2.02201 0.00185 0.00000 0.00269 0.00269 2.02470 R20 2.02201 -0.00480 0.00000 -0.01051 -0.01005 2.01196 R21 2.02201 -0.01155 0.00000 -0.03029 -0.03007 1.99193 R22 2.02201 0.00185 0.00000 0.00269 0.00269 2.02470 A1 2.09241 -0.00195 0.00000 -0.00679 -0.00681 2.08561 A2 2.09241 -0.00142 0.00000 0.00172 0.00178 2.09419 A3 1.98862 -0.00466 0.00000 -0.02039 -0.02017 1.96845 A4 2.09836 0.00336 0.00000 0.00507 0.00495 2.10331 A5 1.71951 0.00397 0.00000 0.01540 0.01529 1.73480 A6 2.09836 0.00429 0.00000 0.01949 0.01951 2.11787 A7 2.09241 -0.00244 0.00000 -0.01277 -0.01310 2.07931 A8 1.97545 -0.00760 0.00000 -0.02458 -0.02498 1.95047 A9 1.72478 -0.00574 0.00000 -0.02432 -0.02342 1.70136 A10 2.09241 -0.00186 0.00000 -0.00672 -0.00706 2.08536 A11 1.64414 0.00423 0.00000 0.01880 0.01909 1.66323 A12 1.41328 0.00536 0.00000 0.02860 0.02862 1.44190 A13 1.57430 0.00416 0.00000 0.02948 0.02884 1.60314 A14 1.92391 -0.00512 0.00000 -0.02889 -0.02883 1.89509 A15 2.09836 0.00389 0.00000 0.01193 0.01073 2.10909 A16 2.09241 0.00132 0.00000 0.00170 0.00148 2.09389 A17 1.68090 0.00384 0.00000 0.02139 0.02170 1.70260 A18 2.09241 -0.00522 0.00000 -0.01363 -0.01404 2.07837 A19 1.47264 0.00497 0.00000 0.05469 0.05461 1.52725 A20 2.02155 -0.00772 0.00000 -0.02642 -0.02669 1.99485 A21 1.78431 -0.00801 0.00000 -0.02793 -0.02771 1.75660 A22 1.97379 -0.00525 0.00000 -0.02190 -0.02176 1.95203 A23 1.65865 0.00629 0.00000 0.02052 0.02044 1.67909 A24 2.09241 -0.00159 0.00000 -0.00084 -0.00071 2.09171 A25 2.09241 -0.00331 0.00000 -0.01031 -0.01033 2.08208 A26 2.09836 0.00490 0.00000 0.01115 0.01099 2.10934 A27 1.69096 0.00170 0.00000 0.01356 0.01382 1.70478 A28 2.01444 -0.00794 0.00000 -0.02600 -0.02620 1.98824 A29 1.82923 -0.00712 0.00000 -0.02491 -0.02487 1.80436 A30 1.48072 0.00853 0.00000 0.06147 0.06152 1.54223 A31 2.09836 0.00230 0.00000 0.00305 0.00275 2.10110 A32 2.09241 0.00275 0.00000 0.01055 0.00948 2.10189 A33 2.09241 -0.00504 0.00000 -0.01359 -0.01412 2.07829 A34 2.04917 -0.01017 0.00000 -0.03291 -0.03320 2.01597 A35 1.73614 0.00353 0.00000 0.00875 0.00896 1.74510 A36 1.88655 -0.00797 0.00000 -0.03510 -0.03437 1.85218 A37 1.38166 0.00317 0.00000 0.03287 0.03263 1.41429 A38 1.44754 0.00428 0.00000 0.01713 0.01731 1.46485 A39 2.09836 -0.00109 0.00000 -0.01003 -0.01032 2.08804 A40 2.09241 0.00504 0.00000 0.01959 0.01967 2.11209 A41 2.09241 -0.00395 0.00000 -0.00957 -0.00958 2.08283 A42 2.02554 -0.00658 0.00000 -0.03403 -0.03393 1.99162 D1 0.00000 0.00285 0.00000 0.02163 0.02162 0.02162 D2 3.14159 -0.00151 0.00000 -0.01719 -0.01727 3.12432 D3 -1.91964 0.00023 0.00000 0.00257 0.00282 -1.91682 D4 -1.47737 -0.00054 0.00000 0.00031 0.00007 -1.47730 D5 3.14159 0.00290 0.00000 0.00849 0.00840 -3.13320 D6 0.00000 -0.00146 0.00000 -0.03033 -0.03049 -0.03049 D7 1.22196 0.00029 0.00000 -0.01058 -0.01040 1.21156 D8 1.66422 -0.00049 0.00000 -0.01284 -0.01316 1.65107 D9 2.16439 -0.00110 0.00000 0.00379 0.00393 2.16832 D10 -0.97720 -0.00546 0.00000 -0.03503 -0.03496 -1.01216 D11 0.24475 -0.00372 0.00000 -0.01528 -0.01487 0.22988 D12 0.68702 -0.00449 0.00000 -0.01754 -0.01762 0.66940 D13 3.14159 0.00604 0.00000 0.05184 0.05200 -3.08959 D14 0.00000 0.00010 0.00000 -0.01344 -0.01358 -0.01358 D15 2.17615 -0.00602 0.00000 -0.02952 -0.02987 2.14628 D16 0.00000 0.00598 0.00000 0.06499 0.06529 0.06529 D17 3.14159 0.00005 0.00000 -0.00030 -0.00029 3.14130 D18 -0.96544 -0.00607 0.00000 -0.01637 -0.01659 -0.98203 D19 3.02109 -0.00059 0.00000 0.01173 0.01191 3.03300 D20 0.78437 0.00159 0.00000 0.02051 0.02074 0.80511 D21 1.20922 -0.00111 0.00000 0.00802 0.00766 1.21689 D22 -1.93237 -0.00546 0.00000 -0.03066 -0.03049 -1.96286 D23 -0.54145 0.00337 0.00000 0.02034 0.01959 -0.52187 D24 -1.01092 0.00273 0.00000 0.01029 0.00986 -1.00106 D25 3.03423 0.00291 0.00000 0.01079 0.01078 3.04501 D26 3.08200 -0.00168 0.00000 -0.01342 -0.01351 3.06849 D27 0.84396 -0.00150 0.00000 -0.01292 -0.01259 0.83138 D28 3.03477 0.00025 0.00000 -0.00646 -0.00667 3.02810 D29 -1.05727 -0.00208 0.00000 -0.01544 -0.01585 -1.07312 D30 0.79535 -0.00179 0.00000 -0.00286 -0.00245 0.79290 D31 3.08110 0.00093 0.00000 0.00803 0.00834 3.08944 D32 3.02278 -0.00145 0.00000 0.00057 0.00047 3.02324 D33 -0.97466 0.00127 0.00000 0.01145 0.01125 -0.96341 D34 -2.17820 0.00775 0.00000 0.03257 0.03294 -2.14526 D35 0.00000 0.00018 0.00000 0.01167 0.01180 0.01180 D36 3.14159 -0.00712 0.00000 -0.05492 -0.05506 3.08653 D37 0.96339 0.00767 0.00000 0.02109 0.02142 0.98481 D38 3.14159 0.00010 0.00000 0.00019 0.00028 -3.14131 D39 0.00000 -0.00720 0.00000 -0.06640 -0.06659 -0.06659 D40 0.00831 0.00245 0.00000 0.00584 0.00561 0.01392 D41 -0.49045 0.00460 0.00000 0.01329 0.01332 -0.47713 D42 1.04177 0.00351 0.00000 0.02955 0.02968 1.07144 D43 -2.09983 0.00236 0.00000 0.00644 0.00656 -2.09327 D44 2.10814 -0.00096 0.00000 -0.01098 -0.01118 2.09696 D45 1.60938 0.00118 0.00000 -0.00353 -0.00347 1.60591 D46 3.14159 0.00009 0.00000 0.01273 0.01289 -3.12870 D47 0.00000 -0.00106 0.00000 -0.01038 -0.01023 -0.01023 D48 -1.03345 -0.00089 0.00000 0.00050 0.00028 -1.03317 D49 -1.53221 0.00126 0.00000 0.00795 0.00799 -1.52422 D50 0.00000 0.00017 0.00000 0.02421 0.02435 0.02435 D51 3.14159 -0.00098 0.00000 0.00110 0.00123 -3.14037 D52 0.72831 -0.00694 0.00000 -0.03461 -0.03350 0.69481 D53 -1.09971 0.00048 0.00000 -0.01255 -0.01212 -1.11182 D54 2.04189 0.00164 0.00000 0.01056 0.01061 2.05250 Item Value Threshold Converged? Maximum Force 0.028861 0.000450 NO RMS Force 0.007407 0.000300 NO Maximum Displacement 0.113012 0.001800 NO RMS Displacement 0.025293 0.001200 NO Predicted change in Energy=-1.861024D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036973 -3.765317 1.698888 2 1 0 -1.103116 -3.654807 1.702461 3 6 0 0.754192 -2.778933 2.270948 4 1 0 0.320734 -1.916365 2.734701 5 1 0 1.801924 -2.900952 2.278308 6 6 0 0.542470 -4.880245 1.111551 7 1 0 1.597396 -5.027353 1.141504 8 1 0 -0.076687 -5.636782 0.672605 9 6 0 2.573358 -2.701284 0.136387 10 1 0 3.644647 -2.705170 0.096283 11 6 0 1.904259 -1.622177 0.713622 12 1 0 2.454329 -0.791516 1.107799 13 1 0 0.840226 -1.585011 0.713724 14 6 0 1.873390 -3.777917 -0.375502 15 1 0 0.819632 -3.774485 -0.349449 16 1 0 2.384842 -4.608675 -0.818456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071861 0.000000 3 C 1.387858 2.130711 0.000000 4 H 2.149299 2.472863 1.070969 0.000000 5 H 2.112912 3.056003 1.054839 1.836200 0.000000 6 C 1.387005 2.135141 2.409261 3.386497 2.620142 7 H 2.138826 3.080799 2.653682 3.721073 2.419862 8 H 2.134764 2.458127 3.378220 4.272200 3.686764 9 C 3.222950 4.108316 2.805663 3.527273 2.285346 10 H 4.152900 5.101262 3.617919 4.316464 2.862725 11 C 3.054862 3.762140 2.255217 2.584349 2.023360 12 H 3.924215 4.605157 2.862377 2.909351 2.499089 13 H 2.548286 3.006366 1.964128 2.112822 2.259311 14 C 2.820059 3.632172 3.042083 3.943282 2.795868 15 H 2.220257 2.814537 2.803906 3.635037 2.938208 16 H 3.593530 4.408031 3.943526 4.912637 3.584140 6 7 8 9 10 6 C 0.000000 7 H 1.065555 0.000000 8 H 1.071624 1.842233 0.000000 9 C 3.134218 2.715393 3.990917 0.000000 10 H 3.922400 3.267454 4.772297 1.072046 0.000000 11 C 3.553565 3.445646 4.476929 1.394764 2.140778 12 H 4.513637 4.321780 5.483798 2.145932 2.470242 13 H 3.332490 3.550496 4.154428 2.140825 3.082331 14 C 2.279868 1.984582 2.890796 1.382435 2.123845 15 H 1.853118 2.097031 2.305674 2.112665 3.053329 16 H 2.681979 2.153324 3.056041 2.141356 2.459103 11 12 13 14 15 11 C 0.000000 12 H 1.071424 0.000000 13 H 1.064682 1.841265 0.000000 14 C 2.415442 3.384710 2.657570 0.000000 15 H 2.634192 3.700528 2.434042 1.054085 0.000000 16 H 3.390781 4.276213 3.725045 1.071425 1.834591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510033 -0.489670 -0.201691 2 1 0 2.178744 -0.848582 -0.958589 3 6 0 0.579106 -1.355920 0.354307 4 1 0 0.526956 -2.383407 0.056773 5 1 0 -0.065640 -1.000889 1.109912 6 6 0 1.568875 0.835473 0.203669 7 1 0 0.943253 1.195224 0.987622 8 1 0 2.291321 1.496768 -0.231232 9 6 0 -1.543781 0.469643 0.174262 10 1 0 -2.295524 0.778671 0.873309 11 6 0 -1.522701 -0.846985 -0.285535 12 1 0 -2.260214 -1.549190 0.047529 13 1 0 -0.811768 -1.151281 -1.017331 14 6 0 -0.597212 1.383826 -0.249296 15 1 0 0.137317 1.088948 -0.945435 16 1 0 -0.610366 2.395541 0.103139 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0365997 3.2596199 2.1546729 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0113162100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.512889371 A.U. after 14 cycles Convg = 0.7946D-08 -V/T = 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016497883 -0.012090316 0.016567720 2 1 -0.001527155 0.000476706 -0.003445530 3 6 -0.005212314 0.000395393 0.004443940 4 1 0.001282856 -0.003487761 0.008275218 5 1 0.002339094 -0.011324950 0.033357295 6 6 -0.008548323 0.010259671 0.027442209 7 1 -0.003951233 -0.017093302 0.024051326 8 1 0.003257397 0.000325276 -0.007651013 9 6 -0.020292314 -0.002219231 -0.015493314 10 1 0.001856959 -0.000474283 0.003892831 11 6 -0.002772671 -0.013205510 -0.009558754 12 1 -0.002603471 -0.000649433 0.007018989 13 1 0.002517347 0.019858494 -0.028678620 14 6 0.019975015 0.016241112 -0.016827388 15 1 -0.000978065 0.012675642 -0.039531025 16 1 -0.001841005 0.000312492 -0.003863883 ------------------------------------------------------------------- Cartesian Forces: Max 0.039531025 RMS 0.013607077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021514024 RMS 0.005452065 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.10D-02 DEPred=-1.86D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 3.43D-01 DXNew= 5.0454D-01 1.0283D+00 Trust test= 1.13D+00 RLast= 3.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04806512 RMS(Int)= 0.00702861 Iteration 2 RMS(Cart)= 0.00506135 RMS(Int)= 0.00181491 Iteration 3 RMS(Cart)= 0.00002986 RMS(Int)= 0.00181450 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00181450 Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00001395 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00001557 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00001766 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00001910 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001999 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00002051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02552 0.00156 0.00703 0.00000 0.00703 2.03256 R2 2.62267 -0.00659 -0.05118 0.00000 -0.05133 2.57135 R3 2.62106 -0.01272 -0.05441 0.00000 -0.05594 2.56512 R4 4.19568 0.01572 0.21119 0.00000 0.20920 4.40488 R5 2.02384 0.00026 0.00366 0.00000 0.00366 2.02750 R6 1.99336 -0.00225 -0.05730 0.00000 -0.05728 1.93608 R7 4.26174 -0.00053 -0.00001 0.00000 0.00001 4.26175 R8 3.71166 0.02151 0.28058 0.00000 0.27863 3.99029 R9 4.31868 0.01236 0.18050 0.00000 0.18052 4.49920 R10 3.82360 0.00944 0.11726 0.00000 0.11899 3.94258 R11 2.01361 -0.00006 -0.01680 0.00000 -0.01602 1.99759 R12 2.02508 0.00102 0.00614 0.00000 0.00614 2.03122 R13 4.30833 0.00697 -0.00001 0.00000 0.00000 4.30833 R14 3.50189 0.01504 0.14169 0.00000 0.14492 3.64681 R15 3.75032 0.02045 0.24206 0.00000 0.24051 3.99083 R16 2.02587 0.00171 0.00773 0.00000 0.00773 2.03360 R17 2.63572 -0.00543 -0.02508 0.00000 -0.02561 2.61011 R18 2.61242 -0.01292 -0.07168 0.00000 -0.07156 2.54086 R19 2.02470 0.00074 0.00538 0.00000 0.00538 2.03008 R20 2.01196 -0.00210 -0.02010 0.00000 -0.01776 1.99420 R21 1.99193 0.00006 -0.06015 0.00000 -0.05920 1.93273 R22 2.02470 0.00048 0.00538 0.00000 0.00538 2.03008 A1 2.08561 -0.00109 -0.01361 0.00000 -0.01373 2.07188 A2 2.09419 -0.00136 0.00356 0.00000 0.00382 2.09801 A3 1.96845 -0.00549 -0.04035 0.00000 -0.03904 1.92941 A4 2.10331 0.00245 0.00990 0.00000 0.00929 2.11260 A5 1.73480 0.00454 0.03058 0.00000 0.03000 1.76480 A6 2.11787 0.00262 0.03902 0.00000 0.03910 2.15697 A7 2.07931 -0.00142 -0.02620 0.00000 -0.02808 2.05124 A8 1.95047 -0.00604 -0.04996 0.00000 -0.05224 1.89823 A9 1.70136 -0.00521 -0.04683 0.00000 -0.04202 1.65934 A10 2.08536 -0.00135 -0.01411 0.00000 -0.01616 2.06920 A11 1.66323 0.00348 0.03818 0.00000 0.03985 1.70309 A12 1.44190 0.00430 0.05725 0.00000 0.05698 1.49889 A13 1.60314 0.00469 0.05768 0.00000 0.05444 1.65758 A14 1.89509 -0.00642 -0.05765 0.00000 -0.05736 1.83772 A15 2.10909 0.00228 0.02147 0.00000 0.01437 2.12346 A16 2.09389 0.00158 0.00296 0.00000 0.00172 2.09562 A17 1.70260 0.00259 0.04340 0.00000 0.04508 1.74768 A18 2.07837 -0.00409 -0.02809 0.00000 -0.03058 2.04779 A19 1.52725 0.00643 0.10922 0.00000 0.10872 1.63597 A20 1.99485 -0.00639 -0.05339 0.00000 -0.05499 1.93986 A21 1.75660 -0.00773 -0.05543 0.00000 -0.05414 1.70246 A22 1.95203 -0.00633 -0.04352 0.00000 -0.04268 1.90935 A23 1.67909 0.00662 0.04089 0.00000 0.04052 1.71961 A24 2.09171 -0.00141 -0.00142 0.00000 -0.00070 2.09101 A25 2.08208 -0.00154 -0.02067 0.00000 -0.02081 2.06127 A26 2.10934 0.00294 0.02197 0.00000 0.02106 2.13040 A27 1.70478 0.00189 0.02764 0.00000 0.02906 1.73384 A28 1.98824 -0.00704 -0.05241 0.00000 -0.05369 1.93455 A29 1.80436 -0.00737 -0.04974 0.00000 -0.04947 1.75489 A30 1.54223 0.01035 0.12303 0.00000 0.12342 1.66565 A31 2.10110 0.00172 0.00549 0.00000 0.00380 2.10490 A32 2.10189 0.00168 0.01895 0.00000 0.01257 2.11446 A33 2.07829 -0.00380 -0.02825 0.00000 -0.03143 2.04686 A34 2.01597 -0.00807 -0.06639 0.00000 -0.06796 1.94801 A35 1.74510 0.00290 0.01793 0.00000 0.01926 1.76437 A36 1.85218 -0.00657 -0.06875 0.00000 -0.06472 1.78745 A37 1.41429 0.00353 0.06526 0.00000 0.06409 1.47838 A38 1.46485 0.00340 0.03462 0.00000 0.03531 1.50016 A39 2.08804 -0.00064 -0.02063 0.00000 -0.02223 2.06581 A40 2.11209 0.00333 0.03934 0.00000 0.03970 2.15178 A41 2.08283 -0.00272 -0.01917 0.00000 -0.01926 2.06357 A42 1.99162 -0.00761 -0.06786 0.00000 -0.06745 1.92417 D1 0.02162 0.00240 0.04324 0.00000 0.04316 0.06477 D2 3.12432 -0.00193 -0.03455 0.00000 -0.03522 3.08910 D3 -1.91682 0.00085 0.00564 0.00000 0.00716 -1.90966 D4 -1.47730 0.00025 0.00013 0.00000 -0.00108 -1.47839 D5 -3.13320 0.00225 0.01679 0.00000 0.01629 -3.11691 D6 -0.03049 -0.00207 -0.06099 0.00000 -0.06209 -0.09258 D7 1.21156 0.00071 -0.02080 0.00000 -0.01971 1.19185 D8 1.65107 0.00010 -0.02631 0.00000 -0.02795 1.62312 D9 2.16832 -0.00170 0.00786 0.00000 0.00876 2.17708 D10 -1.01216 -0.00602 -0.06992 0.00000 -0.06961 -1.08178 D11 0.22988 -0.00324 -0.02973 0.00000 -0.02724 0.20265 D12 0.66940 -0.00385 -0.03524 0.00000 -0.03548 0.63392 D13 -3.08959 0.00467 0.10400 0.00000 0.10492 -2.98467 D14 -0.01358 0.00041 -0.02716 0.00000 -0.02783 -0.04141 D15 2.14628 -0.00486 -0.05974 0.00000 -0.06189 2.08439 D16 0.06529 0.00482 0.13057 0.00000 0.13232 0.19761 D17 3.14130 0.00055 -0.00058 0.00000 -0.00043 3.14087 D18 -0.98203 -0.00471 -0.03317 0.00000 -0.03449 -1.01652 D19 3.03300 0.00006 0.02382 0.00000 0.02490 3.05790 D20 0.80511 0.00132 0.04149 0.00000 0.04291 0.84802 D21 1.21689 -0.00114 0.01533 0.00000 0.01298 1.22986 D22 -1.96286 -0.00529 -0.06098 0.00000 -0.06006 -2.02292 D23 -0.52187 0.00236 0.03917 0.00000 0.03498 -0.48689 D24 -1.00106 0.00124 0.01971 0.00000 0.01716 -0.98391 D25 3.04501 0.00155 0.02155 0.00000 0.02152 3.06652 D26 3.06849 -0.00126 -0.02701 0.00000 -0.02745 3.04104 D27 0.83138 -0.00095 -0.02517 0.00000 -0.02309 0.80829 D28 3.02810 -0.00060 -0.01334 0.00000 -0.01461 3.01349 D29 -1.07312 -0.00124 -0.03170 0.00000 -0.03410 -1.10721 D30 0.79290 -0.00075 -0.00490 0.00000 -0.00246 0.79045 D31 3.08944 0.00053 0.01667 0.00000 0.01855 3.10798 D32 3.02324 -0.00039 0.00093 0.00000 0.00024 3.02349 D33 -0.96341 0.00088 0.02250 0.00000 0.02125 -0.94216 D34 -2.14526 0.00695 0.06588 0.00000 0.06811 -2.07715 D35 0.01180 0.00036 0.02361 0.00000 0.02426 0.03607 D36 3.08653 -0.00668 -0.11013 0.00000 -0.11107 2.97545 D37 0.98481 0.00683 0.04284 0.00000 0.04481 1.02962 D38 -3.14131 0.00025 0.00057 0.00000 0.00096 -3.14035 D39 -0.06659 -0.00680 -0.13317 0.00000 -0.13438 -0.20097 D40 0.01392 0.00243 0.01122 0.00000 0.00984 0.02376 D41 -0.47713 0.00416 0.02664 0.00000 0.02654 -0.45059 D42 1.07144 0.00447 0.05935 0.00000 0.06020 1.13165 D43 -2.09327 0.00304 0.01311 0.00000 0.01379 -2.07948 D44 2.09696 -0.00135 -0.02235 0.00000 -0.02354 2.07342 D45 1.60591 0.00038 -0.00693 0.00000 -0.00684 1.59907 D46 -3.12870 0.00068 0.02578 0.00000 0.02683 -3.10188 D47 -0.01023 -0.00075 -0.02046 0.00000 -0.01959 -0.02983 D48 -1.03317 -0.00124 0.00056 0.00000 -0.00074 -1.03391 D49 -1.52422 0.00049 0.01598 0.00000 0.01596 -1.50826 D50 0.02435 0.00080 0.04869 0.00000 0.04963 0.07397 D51 -3.14037 -0.00063 0.00245 0.00000 0.00321 -3.13716 D52 0.69481 -0.00446 -0.06700 0.00000 -0.06075 0.63405 D53 -1.11182 0.00115 -0.02423 0.00000 -0.02148 -1.13331 D54 2.05250 0.00248 0.02123 0.00000 0.02176 2.07426 Item Value Threshold Converged? Maximum Force 0.021802 0.000450 NO RMS Force 0.005412 0.000300 NO Maximum Displacement 0.222060 0.001800 NO RMS Displacement 0.050572 0.001200 NO Predicted change in Energy=-2.807648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005281 -3.752919 1.718686 2 1 0 -1.074469 -3.637468 1.698949 3 6 0 0.746139 -2.783025 2.307051 4 1 0 0.328839 -1.930300 2.806904 5 1 0 1.758283 -2.933566 2.357638 6 6 0 0.576913 -4.825442 1.124312 7 1 0 1.605185 -5.037589 1.247034 8 1 0 -0.031807 -5.582826 0.664766 9 6 0 2.536838 -2.725826 0.117269 10 1 0 3.612779 -2.744877 0.109584 11 6 0 1.873114 -1.666288 0.704287 12 1 0 2.420760 -0.843366 1.124935 13 1 0 0.830040 -1.548225 0.596215 14 6 0 1.881058 -3.769821 -0.419279 15 1 0 0.859091 -3.739853 -0.446048 16 1 0 2.377142 -4.605596 -0.876933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075584 0.000000 3 C 1.360698 2.101065 0.000000 4 H 2.148905 2.472096 1.072908 0.000000 5 H 2.046890 2.992296 1.024528 1.803245 0.000000 6 C 1.357401 2.113895 2.366216 3.357753 2.548711 7 H 2.113394 3.056977 2.635271 3.703714 2.384071 8 H 2.111874 2.437436 3.337841 4.249678 3.617847 9 C 3.175189 4.046522 2.829315 3.569629 2.380873 10 H 4.086039 5.029224 3.612194 4.327046 2.920361 11 C 2.985197 3.682818 2.255222 2.622114 2.086324 12 H 3.834542 4.511444 2.822062 2.895959 2.515426 13 H 2.611203 3.034487 2.111571 2.298766 2.425576 14 C 2.851220 3.638618 3.113629 4.025105 2.902700 15 H 2.330962 2.889662 2.916819 3.759966 3.052753 16 H 3.624946 4.414301 4.014933 4.992334 3.693389 6 7 8 9 10 6 C 0.000000 7 H 1.057077 0.000000 8 H 1.074873 1.821006 0.000000 9 C 3.043655 2.736530 3.880740 0.000000 10 H 3.817710 3.252807 4.652439 1.076137 0.000000 11 C 3.440467 3.425205 4.355405 1.381209 2.131540 12 H 4.388246 4.274526 5.356241 2.138345 2.463248 13 H 3.329132 3.633191 4.126195 2.128214 3.067968 14 C 2.279869 2.111857 2.849771 1.344567 2.080641 15 H 1.929808 2.259934 2.328982 2.039709 2.980185 16 H 2.700766 2.300820 3.022392 2.132481 2.441780 11 12 13 14 15 11 C 0.000000 12 H 1.074273 0.000000 13 H 1.055283 1.818450 0.000000 14 C 2.384809 3.352613 2.659203 0.000000 15 H 2.578989 3.646428 2.427013 1.022756 0.000000 16 H 3.375475 4.261895 3.729773 1.074274 1.799903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527013 -0.348524 -0.211033 2 1 0 2.199849 -0.616082 -1.006386 3 6 0 0.744233 -1.317437 0.336655 4 1 0 0.799265 -2.352334 0.059003 5 1 0 0.144653 -1.052867 1.124160 6 6 0 1.433719 0.941938 0.199503 7 1 0 0.890025 1.210922 1.065215 8 1 0 2.060235 1.694668 -0.243473 9 6 0 -1.548488 0.333575 0.186286 10 1 0 -2.291527 0.546437 0.935054 11 6 0 -1.394657 -0.957100 -0.280867 12 1 0 -2.032507 -1.746140 0.072157 13 1 0 -0.782329 -1.166588 -1.114408 14 6 0 -0.767797 1.343416 -0.236328 15 1 0 -0.084300 1.153579 -0.973095 16 1 0 -0.867499 2.353194 0.116480 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0099194 3.3459446 2.1967977 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6668700052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.540548531 A.U. after 14 cycles Convg = 0.9866D-08 -V/T = 1.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017006790 -0.005588203 0.010867879 2 1 0.000028618 -0.000623621 -0.005187375 3 6 -0.003147388 0.029253064 0.005139989 4 1 -0.000469503 -0.004329505 0.003636364 5 1 0.032497605 -0.012790972 0.032703234 6 6 -0.001580012 -0.016733737 0.011009211 7 1 0.002586652 -0.012775309 0.017610571 8 1 0.003789706 0.001750428 -0.005824443 9 6 0.015459521 0.010729298 -0.006065136 10 1 0.000149070 0.001646990 0.006036703 11 6 -0.009318022 -0.000135183 0.005304172 12 1 -0.002352191 -0.002259667 0.004559808 13 1 -0.004328271 0.014997982 -0.022689038 14 6 0.016437622 -0.015516334 -0.020490838 15 1 -0.032441673 0.009620168 -0.036144566 16 1 -0.000304943 0.002754601 -0.000466534 ------------------------------------------------------------------- Cartesian Forces: Max 0.036144566 RMS 0.013948972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027650055 RMS 0.006764622 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02108 0.02154 0.02880 0.02949 0.03166 Eigenvalues --- 0.03261 0.03908 0.04311 0.04410 0.04471 Eigenvalues --- 0.05052 0.05388 0.06249 0.06401 0.07844 Eigenvalues --- 0.09048 0.09594 0.10166 0.11501 0.11857 Eigenvalues --- 0.12222 0.12457 0.13115 0.13633 0.15524 Eigenvalues --- 0.16931 0.29276 0.32452 0.32894 0.34220 Eigenvalues --- 0.37218 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37248 0.38874 0.39562 0.42445 0.63132 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.37224339D-02 EMin= 2.10804985D-02 Quartic linear search produced a step of 0.81467. Iteration 1 RMS(Cart)= 0.05732153 RMS(Int)= 0.01894629 Iteration 2 RMS(Cart)= 0.01313369 RMS(Int)= 0.00310234 Iteration 3 RMS(Cart)= 0.00014590 RMS(Int)= 0.00309681 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00309681 Iteration 1 RMS(Cart)= 0.00028122 RMS(Int)= 0.00031524 Iteration 2 RMS(Cart)= 0.00014703 RMS(Int)= 0.00035232 Iteration 3 RMS(Cart)= 0.00007699 RMS(Int)= 0.00039612 Iteration 4 RMS(Cart)= 0.00004038 RMS(Int)= 0.00042379 Iteration 5 RMS(Cart)= 0.00002123 RMS(Int)= 0.00043936 Iteration 6 RMS(Cart)= 0.00001119 RMS(Int)= 0.00044782 Iteration 7 RMS(Cart)= 0.00000592 RMS(Int)= 0.00045235 Iteration 8 RMS(Cart)= 0.00000314 RMS(Int)= 0.00045476 Iteration 9 RMS(Cart)= 0.00000167 RMS(Int)= 0.00045604 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.00045673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03256 0.00000 0.00573 0.00014 0.00587 2.03843 R2 2.57135 0.02704 -0.04181 0.06932 0.02754 2.59888 R3 2.56512 0.01456 -0.04558 0.04536 -0.00413 2.56098 R4 4.40488 0.01077 0.17043 0.11034 0.28077 4.68565 R5 2.02750 -0.00156 0.00298 -0.00477 -0.00179 2.02571 R6 1.93608 0.02526 -0.04666 0.07802 0.03264 1.96872 R7 4.26175 -0.00328 0.00001 0.00000 -0.00001 4.26175 R8 3.99029 0.01279 0.22699 0.17147 0.39539 4.38568 R9 4.49920 0.00803 0.14706 0.10009 0.24912 4.74832 R10 3.94258 0.00717 0.09693 0.10573 0.20924 4.15182 R11 1.99759 0.00468 -0.01305 0.01011 -0.00091 1.99667 R12 2.03122 -0.00089 0.00500 -0.00261 0.00239 2.03360 R13 4.30833 0.00684 0.00000 0.00000 -0.00001 4.30832 R14 3.64681 0.01130 0.11806 0.10294 0.23032 3.87713 R15 3.99083 0.01348 0.19594 0.12821 0.32252 4.31335 R16 2.03360 0.00008 0.00630 0.00042 0.00671 2.04032 R17 2.61011 0.01066 -0.02087 0.02906 0.00562 2.61572 R18 2.54086 0.02727 -0.05830 0.07279 0.01444 2.55530 R19 2.03008 -0.00114 0.00439 -0.00340 0.00099 2.03107 R20 1.99420 0.00510 -0.01447 0.01369 0.00363 1.99782 R21 1.93273 0.02765 -0.04823 0.07720 0.03275 1.96548 R22 2.03008 -0.00209 0.00439 -0.00638 -0.00199 2.02809 A1 2.07188 0.00068 -0.01119 0.00753 -0.00339 2.06848 A2 2.09801 -0.00110 0.00311 -0.00610 -0.00361 2.09441 A3 1.92941 -0.00747 -0.03181 -0.05306 -0.08187 1.84754 A4 2.11260 0.00042 0.00757 -0.00174 0.00550 2.11810 A5 1.76480 0.00589 0.02444 0.03580 0.05744 1.82224 A6 2.15697 -0.00123 0.03185 -0.00958 0.02203 2.17900 A7 2.05124 0.00116 -0.02287 0.01013 -0.01502 2.03622 A8 1.89823 -0.00218 -0.04256 -0.02735 -0.07263 1.82560 A9 1.65934 -0.00406 -0.03423 -0.03350 -0.05920 1.60014 A10 2.06920 -0.00035 -0.01317 -0.00526 -0.02276 2.04643 A11 1.70309 0.00202 0.03247 0.02090 0.05566 1.75875 A12 1.49889 0.00229 0.04642 0.02437 0.06944 1.56833 A13 1.65758 0.00547 0.04435 0.05065 0.08794 1.74552 A14 1.83772 -0.00896 -0.04673 -0.07084 -0.11424 1.72348 A15 2.12346 -0.00069 0.01170 -0.00016 0.00075 2.12420 A16 2.09562 0.00222 0.00140 0.01041 0.01113 2.10674 A17 1.74768 -0.00069 0.03673 0.00384 0.04134 1.78902 A18 2.04779 -0.00154 -0.02492 -0.01702 -0.04486 2.00293 A19 1.63597 0.01040 0.08857 0.08756 0.17375 1.80972 A20 1.93986 -0.00329 -0.04480 -0.03409 -0.08136 1.85850 A21 1.70246 -0.00725 -0.04410 -0.05322 -0.09307 1.60939 A22 1.90935 -0.00858 -0.03477 -0.05673 -0.08927 1.82007 A23 1.71961 0.00711 0.03301 0.03676 0.06769 1.78730 A24 2.09101 -0.00110 -0.00057 -0.01257 -0.01241 2.07860 A25 2.06127 0.00234 -0.01696 0.01988 0.00350 2.06476 A26 2.13040 -0.00124 0.01716 -0.00733 0.00819 2.13859 A27 1.73384 0.00218 0.02367 0.00491 0.02928 1.76312 A28 1.93455 -0.00479 -0.04374 -0.03117 -0.07707 1.85748 A29 1.75489 -0.00777 -0.04031 -0.04528 -0.08336 1.67153 A30 1.66565 0.01421 0.10054 0.10370 0.20392 1.86957 A31 2.10490 0.00049 0.00310 0.00303 0.00397 2.10887 A32 2.11446 -0.00069 0.01024 -0.00296 -0.00386 2.11060 A33 2.04686 -0.00081 -0.02561 -0.01151 -0.04239 2.00447 A34 1.94801 -0.00342 -0.05537 -0.02781 -0.08478 1.86322 A35 1.76437 0.00137 0.01569 0.00892 0.02595 1.79032 A36 1.78745 -0.00398 -0.05273 -0.03464 -0.08057 1.70688 A37 1.47838 0.00444 0.05221 0.05707 0.10509 1.58347 A38 1.50016 0.00129 0.02877 0.00874 0.03746 1.53762 A39 2.06581 0.00029 -0.01811 0.01162 -0.00810 2.05771 A40 2.15178 -0.00032 0.03234 -0.00897 0.02315 2.17493 A41 2.06357 -0.00008 -0.01569 -0.00468 -0.02114 2.04243 A42 1.92417 -0.00962 -0.05495 -0.07941 -0.13005 1.79412 D1 0.06477 0.00181 0.03516 0.02067 0.05616 0.12093 D2 3.08910 -0.00241 -0.02869 -0.02712 -0.05493 3.03418 D3 -1.90966 0.00174 0.00583 0.02208 0.03007 -1.87959 D4 -1.47839 0.00183 -0.00088 0.01421 0.01109 -1.46730 D5 -3.11691 0.00157 0.01327 0.01160 0.02496 -3.09195 D6 -0.09258 -0.00264 -0.05058 -0.03619 -0.08612 -0.17870 D7 1.19185 0.00150 -0.01606 0.01302 -0.00112 1.19072 D8 1.62312 0.00159 -0.02277 0.00514 -0.02011 1.60301 D9 2.17708 -0.00284 0.00714 -0.01539 -0.00668 2.17040 D10 -1.08178 -0.00705 -0.05671 -0.06318 -0.11776 -1.19954 D11 0.20265 -0.00291 -0.02219 -0.01397 -0.03276 0.16989 D12 0.63392 -0.00282 -0.02890 -0.02184 -0.05175 0.58217 D13 -2.98467 0.00161 0.08548 0.03969 0.12617 -2.85850 D14 -0.04141 0.00137 -0.02267 -0.00286 -0.02509 -0.06650 D15 2.08439 -0.00215 -0.05042 -0.03780 -0.09108 1.99330 D16 0.19761 0.00181 0.10780 0.04858 0.15782 0.35543 D17 3.14087 0.00157 -0.00035 0.00603 0.00655 -3.13577 D18 -1.01652 -0.00196 -0.02810 -0.02892 -0.05944 -1.07596 D19 3.05790 0.00114 0.02029 0.01196 0.03287 3.09077 D20 0.84802 0.00064 0.03496 0.00883 0.04664 0.89466 D21 1.22986 -0.00108 0.01057 0.00049 0.00736 1.23722 D22 -2.02292 -0.00515 -0.04893 -0.04519 -0.09197 -2.11489 D23 -0.48689 0.00040 0.02850 0.00967 0.03102 -0.45587 D24 -0.98391 -0.00181 0.01398 -0.01549 -0.00492 -0.98882 D25 3.06652 -0.00130 0.01753 -0.00633 0.01137 3.07789 D26 3.04104 -0.00052 -0.02236 -0.00363 -0.02582 3.01522 D27 0.80829 -0.00001 -0.01881 0.00554 -0.00954 0.79875 D28 3.01349 -0.00202 -0.01190 -0.01357 -0.02668 2.98682 D29 -1.10721 0.00080 -0.02778 0.00471 -0.02767 -1.13488 D30 0.79045 0.00139 -0.00200 0.01958 0.02007 0.81052 D31 3.10798 -0.00019 0.01511 -0.00282 0.01429 3.12228 D32 3.02349 0.00187 0.00020 0.01643 0.01529 3.03877 D33 -0.94216 0.00029 0.01731 -0.00597 0.00951 -0.93266 D34 -2.07715 0.00467 0.05549 0.04257 0.10131 -1.97584 D35 0.03607 0.00050 0.01977 0.00806 0.02758 0.06364 D36 2.97545 -0.00556 -0.09049 -0.06066 -0.15184 2.82361 D37 1.02962 0.00467 0.03650 0.04222 0.08209 1.11171 D38 -3.14035 0.00050 0.00078 0.00771 0.00835 -3.13200 D39 -0.20097 -0.00556 -0.10948 -0.06101 -0.17106 -0.37203 D40 0.02376 0.00257 0.00802 0.00430 0.01047 0.03424 D41 -0.45059 0.00307 0.02162 0.01166 0.03332 -0.41727 D42 1.13165 0.00613 0.04905 0.06163 0.10895 1.24060 D43 -2.07948 0.00424 0.01123 0.02651 0.03756 -2.04193 D44 2.07342 -0.00201 -0.01918 -0.03096 -0.05104 2.02238 D45 1.59907 -0.00150 -0.00557 -0.02360 -0.02820 1.57087 D46 -3.10188 0.00155 0.02185 0.02637 0.04744 -3.05444 D47 -0.02983 -0.00034 -0.01596 -0.00875 -0.02396 -0.05378 D48 -1.03391 -0.00194 -0.00060 -0.03001 -0.03166 -1.06557 D49 -1.50826 -0.00144 0.01300 -0.02264 -0.00882 -1.51708 D50 0.07397 0.00161 0.04043 0.02733 0.06682 0.14079 D51 -3.13716 -0.00027 0.00261 -0.00779 -0.00457 3.14145 D52 0.63405 0.00079 -0.04949 -0.01178 -0.05135 0.58270 D53 -1.13331 0.00295 -0.01750 -0.00293 -0.01571 -1.14902 D54 2.07426 0.00475 0.01773 0.03061 0.04845 2.12271 Item Value Threshold Converged? Maximum Force 0.028043 0.000450 NO RMS Force 0.006736 0.000300 NO Maximum Displacement 0.303302 0.001800 NO RMS Displacement 0.065651 0.001200 NO Predicted change in Energy=-2.920581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019618 -3.738779 1.738617 2 1 0 -1.050527 -3.618105 1.676984 3 6 0 0.755302 -2.762017 2.367958 4 1 0 0.339680 -1.929963 2.900917 5 1 0 1.771043 -2.953052 2.498815 6 6 0 0.618768 -4.792321 1.132256 7 1 0 1.605320 -5.084153 1.372960 8 1 0 0.033086 -5.547952 0.638224 9 6 0 2.509652 -2.749130 0.105795 10 1 0 3.587838 -2.774664 0.156717 11 6 0 1.832616 -1.696741 0.697452 12 1 0 2.368179 -0.882969 1.151469 13 1 0 0.831786 -1.478775 0.435715 14 6 0 1.871005 -3.784544 -0.484555 15 1 0 0.839672 -3.717407 -0.601290 16 1 0 2.361587 -4.616415 -0.952660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078690 0.000000 3 C 1.375269 2.114557 0.000000 4 H 2.173752 2.506095 1.071961 0.000000 5 H 2.064645 3.013131 1.041801 1.804771 0.000000 6 C 1.355213 2.112358 2.380700 3.376262 2.564787 7 H 2.111441 3.048811 2.665496 3.726313 2.415906 8 H 2.117581 2.444902 3.357828 4.278273 3.635354 9 C 3.137799 3.987308 2.862742 3.632151 2.512701 10 H 4.020463 4.953487 3.593468 4.335283 2.969509 11 C 2.922483 3.600505 2.255218 2.671799 2.197047 12 H 3.743812 4.409613 2.758992 2.876034 2.541093 13 H 2.732177 3.108148 2.320802 2.554009 2.704085 14 C 2.893479 3.638036 3.229115 4.152812 3.098688 15 H 2.479539 2.961967 3.120308 3.963636 3.326010 16 H 3.673967 4.422010 4.128613 5.114214 3.876621 6 7 8 9 10 6 C 0.000000 7 H 1.056593 0.000000 8 H 1.076136 1.796348 0.000000 9 C 2.967102 2.806395 3.774952 0.000000 10 H 3.719946 3.277707 4.534230 1.079690 0.000000 11 C 3.353371 3.461580 4.251310 1.384181 2.129582 12 H 4.282970 4.275623 5.241960 2.143829 2.460814 13 H 3.392658 3.804672 4.151762 2.130231 3.058266 14 C 2.279866 2.282528 2.783557 1.352208 2.092511 15 H 2.051687 2.520292 2.353268 2.055812 3.002625 16 H 2.723093 2.489824 2.969948 2.151512 2.475168 11 12 13 14 15 11 C 0.000000 12 H 1.074795 0.000000 13 H 1.057202 1.796606 0.000000 14 C 2.399486 3.367921 2.691364 0.000000 15 H 2.599185 3.666406 2.467167 1.040088 0.000000 16 H 3.395169 4.285559 3.756682 1.073221 1.802193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536033 -0.191221 -0.236007 2 1 0 2.185948 -0.344871 -1.083105 3 6 0 0.912797 -1.283807 0.320047 4 1 0 1.101330 -2.302490 0.044656 5 1 0 0.371533 -1.118443 1.194711 6 6 0 1.284404 1.064943 0.205964 7 1 0 0.870917 1.245053 1.161463 8 1 0 1.774067 1.912935 -0.240364 9 6 0 -1.546818 0.177400 0.217784 10 1 0 -2.252888 0.261182 1.030297 11 6 0 -1.248818 -1.075960 -0.288419 12 1 0 -1.753064 -1.951854 0.077272 13 1 0 -0.802257 -1.185385 -1.240410 14 6 0 -0.941783 1.302941 -0.224432 15 1 0 -0.323753 1.228023 -1.057624 16 1 0 -1.146723 2.290078 0.143484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8195984 3.3912004 2.2048749 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3126702720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.574776076 A.U. after 14 cycles Convg = 0.5116D-08 -V/T = 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015393086 0.005448922 0.011018777 2 1 0.002433056 0.000696906 -0.005933178 3 6 0.014388478 0.019634892 -0.012642957 4 1 -0.003117580 -0.002753044 -0.000002418 5 1 0.017826597 -0.009386858 0.026172296 6 6 0.003330539 -0.020754422 0.005032956 7 1 0.005901632 -0.006130778 0.010945577 8 1 0.001134390 0.003224544 -0.003493472 9 6 0.016645559 0.005311121 -0.005450344 10 1 -0.002546507 -0.000630879 0.006609346 11 6 -0.015307633 -0.000190187 0.011746879 12 1 0.000320612 -0.002742163 0.002444200 13 1 -0.005115347 0.007058174 -0.013493011 14 6 -0.005179787 -0.009397755 -0.005401733 15 1 -0.017637767 0.008202430 -0.029205957 16 1 0.002316843 0.002409098 0.001653038 ------------------------------------------------------------------- Cartesian Forces: Max 0.029205957 RMS 0.010599395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016561185 RMS 0.004618319 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.42D-02 DEPred=-2.92D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 9.58D-01 DXNew= 8.4853D-01 2.8751D+00 Trust test= 1.17D+00 RLast= 9.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.268 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.49804. Iteration 1 RMS(Cart)= 0.07604943 RMS(Int)= 0.05036059 Iteration 2 RMS(Cart)= 0.02945955 RMS(Int)= 0.01158025 Iteration 3 RMS(Cart)= 0.00650029 RMS(Int)= 0.00788481 Iteration 4 RMS(Cart)= 0.00004319 RMS(Int)= 0.00788467 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00788467 Iteration 1 RMS(Cart)= 0.00067211 RMS(Int)= 0.00076122 Iteration 2 RMS(Cart)= 0.00035261 RMS(Int)= 0.00085059 Iteration 3 RMS(Cart)= 0.00018568 RMS(Int)= 0.00095702 Iteration 4 RMS(Cart)= 0.00009820 RMS(Int)= 0.00102493 Iteration 5 RMS(Cart)= 0.00005219 RMS(Int)= 0.00106362 Iteration 6 RMS(Cart)= 0.00002788 RMS(Int)= 0.00108490 Iteration 7 RMS(Cart)= 0.00001498 RMS(Int)= 0.00109646 Iteration 8 RMS(Cart)= 0.00000810 RMS(Int)= 0.00110272 Iteration 9 RMS(Cart)= 0.00000441 RMS(Int)= 0.00110610 Iteration 10 RMS(Cart)= 0.00000241 RMS(Int)= 0.00110793 Iteration 11 RMS(Cart)= 0.00000133 RMS(Int)= 0.00110892 Iteration 12 RMS(Cart)= 0.00000073 RMS(Int)= 0.00110946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03843 -0.00200 0.00879 0.00000 0.00879 2.04722 R2 2.59888 0.01397 0.04125 0.00000 0.04146 2.64034 R3 2.56098 0.01361 -0.00619 0.00000 -0.01620 2.54478 R4 4.68565 0.00644 0.42060 0.00000 0.42309 5.10874 R5 2.02571 -0.00093 -0.00268 0.00000 -0.00268 2.02303 R6 1.96872 0.01450 0.04890 0.00000 0.04942 2.01814 R7 4.26175 -0.01035 -0.00001 0.00000 0.00000 4.26175 R8 4.38568 0.00451 0.59231 0.00000 0.57882 4.96450 R9 4.74832 0.00410 0.37319 0.00000 0.37775 5.12606 R10 4.15182 0.00419 0.31344 0.00000 0.33132 4.48314 R11 1.99667 0.00512 -0.00137 0.00000 0.00479 2.00146 R12 2.03360 -0.00128 0.00358 0.00000 0.00358 2.03718 R13 4.30832 -0.00017 -0.00001 0.00000 0.00000 4.30832 R14 3.87713 0.00941 0.34502 0.00000 0.36884 4.24597 R15 4.31335 0.00736 0.48315 0.00000 0.47713 4.79048 R16 2.04032 -0.00222 0.01006 0.00000 0.01006 2.05038 R17 2.61572 0.00765 0.00841 0.00000 0.00139 2.61712 R18 2.55530 0.01656 0.02163 0.00000 0.02142 2.57672 R19 2.03107 -0.00088 0.00148 0.00000 0.00148 2.03255 R20 1.99782 0.00531 0.00543 0.00000 0.01852 2.01634 R21 1.96548 0.01534 0.04906 0.00000 0.05519 2.02067 R22 2.02809 -0.00153 -0.00298 0.00000 -0.00298 2.02511 A1 2.06848 0.00111 -0.00509 0.00000 -0.00430 2.06418 A2 2.09441 -0.00086 -0.00540 0.00000 -0.00780 2.08661 A3 1.84754 -0.00536 -0.12264 0.00000 -0.11411 1.73343 A4 2.11810 -0.00026 0.00824 0.00000 0.00829 2.12639 A5 1.82224 0.00313 0.08605 0.00000 0.07713 1.89936 A6 2.17900 -0.00356 0.03300 0.00000 0.03224 2.21124 A7 2.03622 0.00265 -0.02250 0.00000 -0.02644 2.00978 A8 1.82560 -0.00059 -0.10880 0.00000 -0.11390 1.71171 A9 1.60014 -0.00340 -0.08868 0.00000 -0.06941 1.53073 A10 2.04643 0.00008 -0.03410 0.00000 -0.04580 2.00063 A11 1.75875 0.00036 0.08338 0.00000 0.08706 1.84581 A12 1.56833 0.00033 0.10403 0.00000 0.09946 1.66779 A13 1.74552 0.00691 0.13173 0.00000 0.11454 1.86006 A14 1.72348 -0.00800 -0.17114 0.00000 -0.16011 1.56337 A15 2.12420 -0.00245 0.00112 0.00000 -0.02431 2.09990 A16 2.10674 0.00156 0.01667 0.00000 0.01659 2.12334 A17 1.78902 -0.00312 0.06193 0.00000 0.06036 1.84938 A18 2.00293 0.00134 -0.06720 0.00000 -0.07292 1.93001 A19 1.80972 0.00720 0.26028 0.00000 0.25295 2.06267 A20 1.85850 -0.00147 -0.12188 0.00000 -0.12754 1.73096 A21 1.60939 -0.00399 -0.13942 0.00000 -0.12659 1.48280 A22 1.82007 -0.00597 -0.13373 0.00000 -0.12715 1.69293 A23 1.78730 0.00433 0.10140 0.00000 0.09481 1.88211 A24 2.07860 0.00016 -0.01859 0.00000 -0.01720 2.06141 A25 2.06476 0.00231 0.00524 0.00000 0.00732 2.07209 A26 2.13859 -0.00248 0.01227 0.00000 0.00826 2.14685 A27 1.76312 0.00081 0.04386 0.00000 0.04221 1.80533 A28 1.85748 -0.00286 -0.11545 0.00000 -0.12146 1.73603 A29 1.67153 -0.00514 -0.12487 0.00000 -0.11764 1.55389 A30 1.86957 0.01044 0.30548 0.00000 0.30542 2.17499 A31 2.10887 -0.00052 0.00595 0.00000 0.00191 2.11078 A32 2.11060 -0.00291 -0.00578 0.00000 -0.03484 2.07576 A33 2.00447 0.00192 -0.06351 0.00000 -0.07694 1.92752 A34 1.86322 -0.00120 -0.12701 0.00000 -0.12985 1.73337 A35 1.79032 0.00010 0.03888 0.00000 0.04053 1.83085 A36 1.70688 -0.00296 -0.12070 0.00000 -0.10485 1.60203 A37 1.58347 0.00555 0.15743 0.00000 0.14445 1.72792 A38 1.53762 -0.00027 0.05611 0.00000 0.05421 1.59183 A39 2.05771 0.00153 -0.01214 0.00000 -0.01415 2.04356 A40 2.17493 -0.00245 0.03468 0.00000 0.03339 2.20832 A41 2.04243 0.00065 -0.03167 0.00000 -0.03434 2.00810 A42 1.79412 -0.00735 -0.19482 0.00000 -0.18044 1.61368 D1 0.12093 0.00129 0.08413 0.00000 0.08535 0.20629 D2 3.03418 -0.00299 -0.08228 0.00000 -0.07850 2.95567 D3 -1.87959 0.00348 0.04505 0.00000 0.05080 -1.82878 D4 -1.46730 0.00340 0.01661 0.00000 0.01166 -1.45564 D5 -3.09195 0.00114 0.03739 0.00000 0.03849 -3.05346 D6 -0.17870 -0.00313 -0.12901 0.00000 -0.12537 -0.30407 D7 1.19072 0.00333 -0.00168 0.00000 0.00394 1.19466 D8 1.60301 0.00326 -0.03012 0.00000 -0.03521 1.56780 D9 2.17040 -0.00258 -0.01000 0.00000 -0.00616 2.16424 D10 -1.19954 -0.00685 -0.17641 0.00000 -0.17002 -1.36956 D11 0.16989 -0.00038 -0.04908 0.00000 -0.04071 0.12917 D12 0.58217 -0.00046 -0.07752 0.00000 -0.07985 0.50232 D13 -2.85850 -0.00034 0.18901 0.00000 0.19144 -2.66705 D14 -0.06650 0.00149 -0.03759 0.00000 -0.03441 -0.10091 D15 1.99330 -0.00200 -0.13645 0.00000 -0.14308 1.85023 D16 0.35543 -0.00027 0.23642 0.00000 0.23874 0.59417 D17 -3.13577 0.00156 0.00981 0.00000 0.01289 -3.12287 D18 -1.07596 -0.00193 -0.08904 0.00000 -0.09577 -1.17174 D19 3.09077 0.00004 0.04924 0.00000 0.05024 3.14101 D20 0.89466 -0.00013 0.06987 0.00000 0.07753 0.97219 D21 1.23722 0.00081 0.01103 0.00000 0.00168 1.23890 D22 -2.11489 -0.00366 -0.13777 0.00000 -0.13169 -2.24658 D23 -0.45587 0.00041 0.04646 0.00000 0.03027 -0.42560 D24 -0.98882 -0.00332 -0.00736 0.00000 -0.01469 -1.00352 D25 3.07789 -0.00181 0.01703 0.00000 0.01747 3.09537 D26 3.01522 0.00083 -0.03869 0.00000 -0.03668 2.97853 D27 0.79875 0.00234 -0.01429 0.00000 -0.00452 0.79423 D28 2.98682 -0.00088 -0.03996 0.00000 -0.04260 2.94422 D29 -1.13488 0.00107 -0.04145 0.00000 -0.05319 -1.18807 D30 0.81052 0.00208 0.03007 0.00000 0.03465 0.84518 D31 3.12228 -0.00147 0.02141 0.00000 0.02493 -3.13597 D32 3.03877 0.00144 0.02290 0.00000 0.01968 3.05845 D33 -0.93266 -0.00210 0.01424 0.00000 0.00996 -0.92270 D34 -1.97584 0.00414 0.15177 0.00000 0.15997 -1.81587 D35 0.06364 0.00084 0.04131 0.00000 0.03861 0.10225 D36 2.82361 -0.00342 -0.22746 0.00000 -0.22903 2.59458 D37 1.11171 0.00383 0.12297 0.00000 0.13197 1.24368 D38 -3.13200 0.00053 0.01251 0.00000 0.01061 -3.12139 D39 -0.37203 -0.00374 -0.25626 0.00000 -0.25702 -0.62905 D40 0.03424 0.00007 0.01569 0.00000 0.01101 0.04525 D41 -0.41727 0.00002 0.04991 0.00000 0.04984 -0.36743 D42 1.24060 0.00506 0.16321 0.00000 0.15578 1.39638 D43 -2.04193 0.00284 0.05626 0.00000 0.05436 -1.98757 D44 2.02238 -0.00321 -0.07646 0.00000 -0.07823 1.94416 D45 1.57087 -0.00326 -0.04224 0.00000 -0.03939 1.53148 D46 -3.05444 0.00177 0.07107 0.00000 0.06655 -2.98789 D47 -0.05378 -0.00044 -0.03589 0.00000 -0.03487 -0.08865 D48 -1.06557 -0.00284 -0.04742 0.00000 -0.04935 -1.11492 D49 -1.51708 -0.00289 -0.01321 0.00000 -0.01051 -1.52759 D50 0.14079 0.00215 0.10010 0.00000 0.09542 0.23622 D51 3.14145 -0.00007 -0.00685 0.00000 -0.00600 3.13546 D52 0.58270 0.00152 -0.07693 0.00000 -0.05588 0.52682 D53 -1.14902 0.00174 -0.02354 0.00000 -0.01176 -1.16078 D54 2.12271 0.00405 0.07258 0.00000 0.07262 2.19533 Item Value Threshold Converged? Maximum Force 0.017173 0.000450 NO RMS Force 0.004433 0.000300 NO Maximum Displacement 0.435794 0.001800 NO RMS Displacement 0.098648 0.001200 NO Predicted change in Energy=-2.046017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066598 -3.718624 1.768051 2 1 0 -1.002122 -3.592473 1.643333 3 6 0 0.773628 -2.730095 2.457331 4 1 0 0.357146 -1.932284 3.037075 5 1 0 1.780741 -2.982931 2.706974 6 6 0 0.691833 -4.738001 1.148869 7 1 0 1.580671 -5.145989 1.555390 8 1 0 0.144600 -5.489825 0.603487 9 6 0 2.458447 -2.784326 0.087919 10 1 0 3.533980 -2.819471 0.226654 11 6 0 1.757462 -1.747887 0.681562 12 1 0 2.272491 -0.948610 1.184320 13 1 0 0.875843 -1.381509 0.205103 14 6 0 1.850127 -3.805935 -0.579542 15 1 0 0.818057 -3.678574 -0.828531 16 1 0 2.335122 -4.630454 -1.062620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083343 0.000000 3 C 1.397208 2.135317 0.000000 4 H 2.210396 2.558584 1.070543 0.000000 5 H 2.088326 3.040921 1.067953 1.799846 0.000000 6 C 1.346638 2.103857 2.398010 3.398438 2.587215 7 H 2.091653 3.015289 2.702103 3.744369 2.458657 8 H 2.121190 2.448714 3.383567 4.315510 3.658707 9 C 3.068664 3.879169 2.907863 3.720075 2.712596 10 H 3.899630 4.814637 3.550133 4.333340 3.041800 11 C 2.814833 3.455836 2.255220 2.746512 2.372376 12 H 3.588828 4.233651 2.653457 2.840574 2.588195 13 H 2.925712 3.237842 2.627102 2.931291 3.105278 14 C 2.949541 3.622439 3.396893 4.338143 3.388708 15 H 2.703430 3.070925 3.420303 4.266717 3.729674 16 H 3.740366 4.420044 4.294146 5.291504 4.151085 6 7 8 9 10 6 C 0.000000 7 H 1.059125 0.000000 8 H 1.078028 1.756884 0.000000 9 C 2.839610 2.915719 3.597141 0.000000 10 H 3.550920 3.315666 4.331361 1.085013 0.000000 11 C 3.208539 3.513108 4.075478 1.384918 2.123970 12 H 4.105998 4.270164 5.048556 2.146282 2.451244 13 H 3.491502 4.060956 4.191859 2.118079 3.022232 14 C 2.279867 2.535012 2.672800 1.363541 2.111499 15 H 2.246870 2.901373 2.405171 2.080970 3.037714 16 H 2.757290 2.772895 2.883196 2.178793 2.525697 11 12 13 14 15 11 C 0.000000 12 H 1.075576 0.000000 13 H 1.067004 1.759800 0.000000 14 C 2.415478 3.384363 2.728138 0.000000 15 H 2.624959 3.690481 2.519572 1.069291 0.000000 16 H 3.418341 4.313773 3.780510 1.071642 1.806201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501281 0.174116 0.279869 2 1 0 -2.069578 0.224455 1.200812 3 6 0 -1.268118 -1.081909 -0.286014 4 1 0 -1.735200 -2.004707 -0.009717 5 1 0 -0.863005 -1.066495 -1.274027 6 6 0 -0.930948 1.291080 -0.210586 7 1 0 -0.756157 1.389727 -1.250521 8 1 0 -1.099344 2.256470 0.238647 9 6 0 1.496597 -0.180915 -0.270929 10 1 0 2.083913 -0.319536 -1.172649 11 6 0 0.900087 -1.294361 0.296882 12 1 0 1.090875 -2.280525 -0.087756 13 1 0 0.768584 -1.326222 1.355272 14 6 0 1.302786 1.085202 0.196650 15 1 0 0.847135 1.184457 1.158895 16 1 0 1.738039 1.983099 -0.194185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6774534 3.4200063 2.2221606 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9775541378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.593536202 A.U. after 15 cycles Convg = 0.3043D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022365266 0.024332152 0.015333591 2 1 0.006127399 0.003518054 -0.006353939 3 6 0.029713371 -0.000689733 -0.030226046 4 1 -0.007574767 -0.000120718 -0.004711034 5 1 0.001433590 -0.001609321 0.011827625 6 6 0.006524980 -0.038320378 -0.002359180 7 1 0.014457636 0.002950553 0.001142399 8 1 -0.003924052 0.005616928 -0.000893955 9 6 0.023101789 -0.004209352 -0.006155740 10 1 -0.006678665 -0.004560859 0.006519113 11 6 -0.015778752 0.013220068 0.015002980 12 1 0.005820448 -0.003848440 0.000517531 13 1 -0.010247310 -0.005220946 0.001601727 14 6 -0.028961545 0.003979307 0.008894836 15 1 0.002218317 0.003297981 -0.014474745 16 1 0.006132827 0.001664703 0.004334835 ------------------------------------------------------------------- Cartesian Forces: Max 0.038320378 RMS 0.012885862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020560520 RMS 0.004171706 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01666 0.02113 0.02916 0.03093 0.03230 Eigenvalues --- 0.03580 0.04404 0.04507 0.04697 0.05207 Eigenvalues --- 0.05948 0.06251 0.06437 0.06518 0.07934 Eigenvalues --- 0.08642 0.09191 0.10292 0.10799 0.11405 Eigenvalues --- 0.12131 0.12571 0.13248 0.13813 0.14907 Eigenvalues --- 0.16318 0.29628 0.30663 0.32883 0.34103 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37240 Eigenvalues --- 0.37270 0.38602 0.40153 0.41550 0.54143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15089601D-02 EMin= 1.66583829D-02 Quartic linear search produced a step of -0.05699. Iteration 1 RMS(Cart)= 0.02284823 RMS(Int)= 0.00076145 Iteration 2 RMS(Cart)= 0.00052445 RMS(Int)= 0.00050307 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00050307 Iteration 1 RMS(Cart)= 0.00008132 RMS(Int)= 0.00008900 Iteration 2 RMS(Cart)= 0.00004224 RMS(Int)= 0.00009947 Iteration 3 RMS(Cart)= 0.00002199 RMS(Int)= 0.00011176 Iteration 4 RMS(Cart)= 0.00001147 RMS(Int)= 0.00011947 Iteration 5 RMS(Cart)= 0.00000600 RMS(Int)= 0.00012379 Iteration 6 RMS(Cart)= 0.00000315 RMS(Int)= 0.00012612 Iteration 7 RMS(Cart)= 0.00000166 RMS(Int)= 0.00012737 Iteration 8 RMS(Cart)= 0.00000088 RMS(Int)= 0.00012803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04722 -0.00490 -0.00050 -0.01110 -0.01160 2.03562 R2 2.64034 -0.00213 -0.00236 -0.00623 -0.00864 2.63170 R3 2.54478 0.02056 0.00092 0.04418 0.04578 2.59055 R4 5.10874 0.00139 -0.02411 0.04619 0.02069 5.12943 R5 2.02303 0.00031 0.00015 0.00067 0.00082 2.02385 R6 2.01814 0.00392 -0.00282 0.00425 0.00174 2.01988 R7 4.26175 -0.01295 0.00000 0.00000 0.00000 4.26175 R8 4.96450 -0.00637 -0.03298 0.02833 -0.00420 4.96030 R9 5.12606 -0.00143 -0.02153 0.04236 0.02009 5.14615 R10 4.48314 -0.00013 -0.01888 0.09379 0.07389 4.55703 R11 2.00146 0.00706 -0.00027 0.02149 0.02091 2.02237 R12 2.03718 -0.00147 -0.00020 -0.00313 -0.00334 2.03384 R13 4.30832 -0.00408 0.00000 0.00000 0.00002 4.30834 R14 4.24597 0.00526 -0.02102 0.11779 0.09563 4.34160 R15 4.79048 0.00032 -0.02719 0.03561 0.00853 4.79901 R16 2.05038 -0.00564 -0.00057 -0.01279 -0.01336 2.03701 R17 2.61712 0.00871 -0.00008 0.01642 0.01670 2.63381 R18 2.57672 0.00368 -0.00122 0.00543 0.00426 2.58098 R19 2.03255 0.00017 -0.00008 0.00067 0.00059 2.03313 R20 2.01634 0.00575 -0.00106 0.01217 0.01063 2.02697 R21 2.02067 0.00031 -0.00314 -0.00401 -0.00716 2.01351 R22 2.02511 -0.00046 0.00017 -0.00115 -0.00098 2.02413 A1 2.06418 0.00171 0.00025 0.00048 0.00048 2.06466 A2 2.08661 0.00057 0.00044 0.01196 0.01276 2.09937 A3 1.73343 -0.00112 0.00650 -0.04414 -0.03823 1.69520 A4 2.12639 -0.00231 -0.00047 -0.01436 -0.01504 2.11135 A5 1.89936 -0.00187 -0.00440 0.00102 -0.00240 1.89697 A6 2.21124 -0.00714 -0.00184 -0.06187 -0.06363 2.14761 A7 2.00978 0.00470 0.00151 0.03602 0.03734 2.04712 A8 1.71171 0.00370 0.00649 0.00404 0.00969 1.72140 A9 1.53073 -0.00056 0.00396 -0.00831 -0.00577 1.52496 A10 2.00063 0.00104 0.00261 0.01547 0.01831 2.01894 A11 1.84581 -0.00293 -0.00496 -0.00347 -0.00925 1.83655 A12 1.66779 -0.00297 -0.00567 -0.01549 -0.02184 1.64596 A13 1.86006 0.00705 -0.00653 0.04790 0.04177 1.90182 A14 1.56337 -0.00523 0.00912 -0.05011 -0.04124 1.52213 A15 2.09990 -0.00286 0.00139 -0.00133 0.00005 2.09995 A16 2.12334 -0.00053 -0.00095 -0.01446 -0.01637 2.10696 A17 1.84938 -0.00737 -0.00344 -0.04487 -0.04805 1.80133 A18 1.93001 0.00649 0.00416 0.04314 0.04721 1.97722 A19 2.06267 0.00101 -0.01441 0.00843 -0.00643 2.05624 A20 1.73096 0.00236 0.00727 -0.01088 -0.00453 1.72643 A21 1.48280 0.00138 0.00721 -0.02138 -0.01527 1.46753 A22 1.69293 -0.00135 0.00725 -0.04296 -0.03605 1.65687 A23 1.88211 -0.00013 -0.00540 0.00380 -0.00096 1.88115 A24 2.06141 0.00192 0.00098 0.01503 0.01602 2.07743 A25 2.07209 0.00179 -0.00042 0.00207 0.00135 2.07344 A26 2.14685 -0.00377 -0.00047 -0.01876 -0.01916 2.12769 A27 1.80533 -0.00202 -0.00241 -0.03251 -0.03490 1.77043 A28 1.73603 0.00147 0.00692 -0.00005 0.00630 1.74233 A29 1.55389 -0.00072 0.00670 -0.01916 -0.01299 1.54090 A30 2.17499 0.00273 -0.01740 0.00647 -0.01133 2.16366 A31 2.11078 -0.00273 -0.00011 -0.02171 -0.02192 2.08887 A32 2.07576 -0.00413 0.00199 -0.00442 -0.00189 2.07388 A33 1.92752 0.00677 0.00438 0.04163 0.04644 1.97396 A34 1.73337 0.00345 0.00740 0.00608 0.01249 1.74587 A35 1.83085 -0.00294 -0.00231 -0.00911 -0.01213 1.81871 A36 1.60203 -0.00026 0.00598 -0.01273 -0.00820 1.59383 A37 1.72792 0.00635 -0.00823 0.06171 0.05394 1.78186 A38 1.59183 -0.00314 -0.00309 -0.01618 -0.01999 1.57184 A39 2.04356 0.00285 0.00081 0.03475 0.03527 2.07883 A40 2.20832 -0.00553 -0.00190 -0.05660 -0.05839 2.14993 A41 2.00810 0.00203 0.00196 0.01457 0.01625 2.02435 A42 1.61368 -0.00285 0.01028 -0.05228 -0.04250 1.57118 D1 0.20629 0.00087 -0.00486 0.03409 0.02938 0.23566 D2 2.95567 -0.00285 0.00447 0.00840 0.01220 2.96787 D3 -1.82878 0.00529 -0.00290 0.06804 0.06499 -1.76380 D4 -1.45564 0.00519 -0.00066 0.06132 0.06063 -1.39501 D5 -3.05346 0.00060 -0.00219 0.01612 0.01399 -3.03947 D6 -0.30407 -0.00312 0.00714 -0.00956 -0.00319 -0.30726 D7 1.19466 0.00502 -0.00022 0.05007 0.04960 1.24426 D8 1.56780 0.00492 0.00201 0.04335 0.04525 1.61305 D9 2.16424 -0.00090 0.00035 -0.02133 -0.02057 2.14368 D10 -1.36956 -0.00462 0.00969 -0.04701 -0.03775 -1.40730 D11 0.12917 0.00352 0.00232 0.01262 0.01505 0.14422 D12 0.50232 0.00342 0.00455 0.00590 0.01069 0.51301 D13 -2.66705 -0.00612 -0.01091 -0.06852 -0.07935 -2.74640 D14 -0.10091 0.00218 0.00196 0.00050 0.00160 -0.09932 D15 1.85023 -0.00078 0.00815 -0.05658 -0.04808 1.80215 D16 0.59417 -0.00592 -0.01361 -0.04955 -0.06280 0.53137 D17 -3.12287 0.00238 -0.00073 0.01947 0.01814 -3.10473 D18 -1.17174 -0.00058 0.00546 -0.03761 -0.03153 -1.20327 D19 3.14101 -0.00149 -0.00286 -0.03098 -0.03341 3.10760 D20 0.97219 -0.00205 -0.00442 -0.00882 -0.01370 0.95849 D21 1.23890 0.00411 -0.00010 0.01599 0.01682 1.25572 D22 -2.24658 -0.00119 0.00750 -0.02530 -0.01851 -2.26509 D23 -0.42560 -0.00037 -0.00173 -0.01069 -0.01258 -0.43818 D24 -1.00352 -0.00444 0.00084 -0.02385 -0.02285 -1.02636 D25 3.09537 -0.00130 -0.00100 0.01201 0.01091 3.10628 D26 2.97853 0.00305 0.00209 0.04554 0.04768 3.02621 D27 0.79423 0.00619 0.00026 0.08139 0.08144 0.87567 D28 2.94422 0.00127 0.00243 0.04416 0.04635 2.99057 D29 -1.18807 0.00259 0.00303 0.02783 0.03131 -1.15676 D30 0.84518 0.00300 -0.00197 0.03962 0.03734 0.88251 D31 -3.13597 -0.00286 -0.00142 -0.02557 -0.02758 3.11963 D32 3.05845 0.00047 -0.00112 -0.00043 -0.00111 3.05735 D33 -0.92270 -0.00539 -0.00057 -0.06562 -0.06602 -0.98872 D34 -1.81587 0.00152 -0.00912 0.05238 0.04302 -1.77286 D35 0.10225 0.00062 -0.00220 0.01855 0.01697 0.11922 D36 2.59458 0.00284 0.01305 0.05991 0.07298 2.66756 D37 1.24368 0.00074 -0.00752 0.02856 0.02056 1.26424 D38 -3.12139 -0.00016 -0.00060 -0.00528 -0.00548 -3.12687 D39 -0.62905 0.00206 0.01465 0.03608 0.05053 -0.57853 D40 0.04525 -0.00404 -0.00063 -0.02932 -0.03037 0.01488 D41 -0.36743 -0.00460 -0.00284 -0.02467 -0.02759 -0.39502 D42 1.39638 0.00282 -0.00888 0.04299 0.03483 1.43121 D43 -1.98757 -0.00012 -0.00310 0.00880 0.00545 -1.98212 D44 1.94416 -0.00488 0.00446 -0.07957 -0.07538 1.86878 D45 1.53148 -0.00544 0.00224 -0.07492 -0.07260 1.45888 D46 -2.98789 0.00198 -0.00379 -0.00726 -0.01018 -2.99807 D47 -0.08865 -0.00096 0.00199 -0.04145 -0.03956 -0.12822 D48 -1.11492 -0.00409 0.00281 -0.05618 -0.05363 -1.16855 D49 -1.52759 -0.00466 0.00060 -0.05152 -0.05085 -1.57844 D50 0.23622 0.00276 -0.00544 0.01613 0.01157 0.24779 D51 3.13546 -0.00018 0.00034 -0.01806 -0.01782 3.11764 D52 0.52682 0.00293 0.00318 0.00669 0.01010 0.53692 D53 -1.16078 -0.00078 0.00067 -0.01929 -0.01986 -1.18065 D54 2.19533 0.00290 -0.00414 0.02146 0.01820 2.21353 Item Value Threshold Converged? Maximum Force 0.019974 0.000450 NO RMS Force 0.003788 0.000300 NO Maximum Displacement 0.074213 0.001800 NO RMS Displacement 0.022971 0.001200 NO Predicted change in Energy=-6.674016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071916 -3.713932 1.765229 2 1 0 -0.982624 -3.553201 1.615306 3 6 0 0.797727 -2.740351 2.446970 4 1 0 0.336005 -1.952407 3.006388 5 1 0 1.799088 -2.984238 2.730323 6 6 0 0.702855 -4.770692 1.161544 7 1 0 1.617670 -5.154571 1.562868 8 1 0 0.141241 -5.502517 0.607142 9 6 0 2.452424 -2.783778 0.094243 10 1 0 3.515479 -2.858704 0.256285 11 6 0 1.752904 -1.726489 0.673348 12 1 0 2.291924 -0.943713 1.177584 13 1 0 0.853317 -1.381668 0.201783 14 6 0 1.815597 -3.792275 -0.571181 15 1 0 0.795210 -3.665561 -0.850559 16 1 0 2.333891 -4.602892 -1.041902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077203 0.000000 3 C 1.392635 2.126510 0.000000 4 H 2.170988 2.497285 1.070978 0.000000 5 H 2.108787 3.050394 1.068874 1.811491 0.000000 6 C 1.370862 2.128150 2.404912 3.388327 2.618055 7 H 2.122675 3.054286 2.698592 3.739020 2.471074 8 H 2.131902 2.465623 3.383120 4.289242 3.687558 9 C 3.053555 3.834736 2.876671 3.694726 2.723225 10 H 3.855704 4.749968 3.492748 4.300407 3.013740 11 C 2.822739 3.421590 2.255220 2.738926 2.411475 12 H 3.598315 4.209952 2.659300 2.861400 2.611059 13 H 2.914516 3.175576 2.624877 2.908464 3.139463 14 C 2.916397 3.559202 3.354376 4.286409 3.398989 15 H 2.714377 3.042007 3.424868 4.245210 3.780832 16 H 3.713054 4.377428 4.242769 5.235005 4.139534 6 7 8 9 10 6 C 0.000000 7 H 1.070192 0.000000 8 H 1.076262 1.792853 0.000000 9 C 2.854462 2.911071 3.605020 0.000000 10 H 3.519382 3.252667 4.300968 1.077941 0.000000 11 C 3.257010 3.544190 4.106121 1.393755 2.136007 12 H 4.143810 4.281867 5.072823 2.141314 2.452156 13 H 3.525516 4.083085 4.201519 2.129465 3.044949 14 C 2.279875 2.539526 2.667740 1.365798 2.108519 15 H 2.297478 2.952664 2.434538 2.101560 3.045651 16 H 2.746564 2.757200 2.887280 2.148035 2.474597 11 12 13 14 15 11 C 0.000000 12 H 1.075887 0.000000 13 H 1.072629 1.792647 0.000000 14 C 2.412520 3.376295 2.708224 0.000000 15 H 2.645652 3.709713 2.515346 1.065504 0.000000 16 H 3.399019 4.279891 3.757012 1.071125 1.811834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497618 0.092327 0.294512 2 1 0 -2.020805 0.089943 1.236126 3 6 0 -1.193294 -1.132267 -0.294714 4 1 0 -1.627656 -2.057828 0.024125 5 1 0 -0.823696 -1.115263 -1.297510 6 6 0 -1.009467 1.264512 -0.222163 7 1 0 -0.822351 1.355678 -1.271919 8 1 0 -1.219375 2.205642 0.255908 9 6 0 1.493906 -0.105573 -0.284988 10 1 0 2.041570 -0.185090 -1.210027 11 6 0 0.978869 -1.262242 0.297598 12 1 0 1.225400 -2.223428 -0.118187 13 1 0 0.837914 -1.287195 1.360632 14 6 0 1.224353 1.136348 0.215389 15 1 0 0.802295 1.222102 1.189972 16 1 0 1.626211 2.036812 -0.202923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6330009 3.4399664 2.2363444 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7183014357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602282656 A.U. after 13 cycles Convg = 0.2363D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794519 0.002018304 0.006361998 2 1 0.002479699 0.001281928 -0.005719935 3 6 0.018619294 0.004118349 -0.025615017 4 1 -0.002654277 0.002002855 -0.003181998 5 1 -0.000358872 -0.001906884 0.009376949 6 6 0.000976267 -0.011988127 0.002828293 7 1 0.003408243 0.003313938 -0.001046784 8 1 -0.001248472 0.002291658 0.000072651 9 6 0.003948903 0.003611645 -0.004439085 10 1 -0.002647970 -0.002598239 0.005800807 11 6 -0.007659145 0.000823583 0.012197515 12 1 0.001392903 -0.001696133 0.000026680 13 1 -0.003959690 -0.003810559 0.003889362 14 6 -0.015633296 -0.000936638 0.009936265 15 1 0.000306331 0.004657080 -0.012899915 16 1 0.002235561 -0.001182763 0.002412215 ------------------------------------------------------------------- Cartesian Forces: Max 0.025615017 RMS 0.006922097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011135217 RMS 0.002337812 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.75D-03 DEPred=-6.67D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 3.69D-01 DXNew= 1.4270D+00 1.1066D+00 Trust test= 1.31D+00 RLast= 3.69D-01 DXMaxT set to 1.11D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01480 0.02115 0.02663 0.03124 0.03315 Eigenvalues --- 0.03660 0.04043 0.04613 0.04691 0.04873 Eigenvalues --- 0.05438 0.06133 0.06435 0.06649 0.07858 Eigenvalues --- 0.08233 0.09112 0.09891 0.10448 0.10990 Eigenvalues --- 0.12207 0.12566 0.13678 0.13813 0.14513 Eigenvalues --- 0.16325 0.30056 0.31490 0.32587 0.34249 Eigenvalues --- 0.37097 0.37230 0.37230 0.37230 0.37244 Eigenvalues --- 0.37318 0.38610 0.40041 0.45306 0.54202 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.92601596D-03 EMin= 1.48026184D-02 Quartic linear search produced a step of 0.97406. Iteration 1 RMS(Cart)= 0.03940325 RMS(Int)= 0.00212229 Iteration 2 RMS(Cart)= 0.00155783 RMS(Int)= 0.00130073 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00130073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130073 Iteration 1 RMS(Cart)= 0.00018673 RMS(Int)= 0.00019920 Iteration 2 RMS(Cart)= 0.00009664 RMS(Int)= 0.00022267 Iteration 3 RMS(Cart)= 0.00005004 RMS(Int)= 0.00025000 Iteration 4 RMS(Cart)= 0.00002592 RMS(Int)= 0.00026700 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00027642 Iteration 6 RMS(Cart)= 0.00000698 RMS(Int)= 0.00028146 Iteration 7 RMS(Cart)= 0.00000362 RMS(Int)= 0.00028411 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.00028549 Iteration 9 RMS(Cart)= 0.00000098 RMS(Int)= 0.00028622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03562 -0.00144 -0.01130 0.00139 -0.00991 2.02570 R2 2.63170 -0.00044 -0.00842 0.00155 -0.00684 2.62486 R3 2.59055 0.00070 0.04459 -0.03363 0.01088 2.60143 R4 5.12943 -0.00093 0.02015 0.05686 0.07466 5.20409 R5 2.02385 0.00096 0.00080 0.00430 0.00510 2.02895 R6 2.01988 0.00021 0.00170 0.00060 0.00395 2.02383 R7 4.26175 -0.01114 0.00000 0.00000 0.00000 4.26175 R8 4.96030 -0.00607 -0.00410 0.01479 0.01059 4.97089 R9 5.14615 -0.00251 0.01956 0.05616 0.07451 5.22066 R10 4.55703 -0.00085 0.07197 0.08419 0.15401 4.71104 R11 2.02237 -0.00010 0.02037 -0.01626 0.00368 2.02605 R12 2.03384 -0.00094 -0.00325 -0.00186 -0.00511 2.02873 R13 4.30834 -0.00353 0.00001 0.00000 0.00000 4.30834 R14 4.34160 0.00456 0.09315 0.12954 0.22018 4.56178 R15 4.79901 -0.00103 0.00831 0.04501 0.05311 4.85212 R16 2.03701 -0.00156 -0.01302 0.00206 -0.01096 2.02606 R17 2.63381 0.00084 0.01627 -0.01311 0.00295 2.63677 R18 2.58098 0.00316 0.00415 0.00910 0.01323 2.59421 R19 2.03313 -0.00052 0.00057 -0.00246 -0.00188 2.03125 R20 2.02697 0.00126 0.01035 -0.00673 0.00334 2.03031 R21 2.01351 -0.00042 -0.00697 0.00414 -0.00122 2.01229 R22 2.02413 0.00092 -0.00095 0.00531 0.00436 2.02849 A1 2.06466 0.00080 0.00047 -0.00102 -0.00154 2.06312 A2 2.09937 -0.00177 0.01243 -0.01975 -0.00656 2.09280 A3 1.69520 -0.00289 -0.03724 -0.05649 -0.09460 1.60060 A4 2.11135 0.00095 -0.01465 0.01810 0.00289 2.11424 A5 1.89697 0.00032 -0.00234 0.00868 0.00748 1.90444 A6 2.14761 -0.00219 -0.06198 -0.00160 -0.06367 2.08393 A7 2.04712 0.00206 0.03637 0.00231 0.03722 2.08434 A8 1.72140 0.00125 0.00944 -0.00672 0.00027 1.72167 A9 1.52496 -0.00037 -0.00562 -0.00164 -0.00930 1.51566 A10 2.01894 -0.00095 0.01783 -0.00777 0.00984 2.02878 A11 1.83655 -0.00247 -0.00901 -0.01555 -0.02707 1.80948 A12 1.64596 -0.00244 -0.02127 -0.01976 -0.04325 1.60271 A13 1.90182 0.00551 0.04068 0.04123 0.08150 1.98333 A14 1.52213 -0.00526 -0.04017 -0.05144 -0.09107 1.43106 A15 2.09995 -0.00209 0.00005 -0.01412 -0.01629 2.08366 A16 2.10696 0.00041 -0.01595 0.00808 -0.01064 2.09632 A17 1.80133 -0.00361 -0.04681 -0.02062 -0.06712 1.73421 A18 1.97722 0.00258 0.04598 0.01018 0.05623 2.03344 A19 2.05624 0.00107 -0.00627 0.02308 0.01444 2.07068 A20 1.72643 0.00088 -0.00442 -0.01472 -0.02219 1.70424 A21 1.46753 -0.00003 -0.01487 -0.01055 -0.02664 1.44090 A22 1.65687 -0.00258 -0.03512 -0.05365 -0.08900 1.56787 A23 1.88115 0.00091 -0.00093 0.00996 0.00994 1.89109 A24 2.07743 -0.00020 0.01560 -0.01021 0.00523 2.08265 A25 2.07344 0.00103 0.00132 -0.00430 -0.00398 2.06946 A26 2.12769 -0.00092 -0.01866 0.01106 -0.00829 2.11940 A27 1.77043 -0.00150 -0.03400 -0.01853 -0.05259 1.71784 A28 1.74233 -0.00003 0.00614 -0.01302 -0.00900 1.73333 A29 1.54090 -0.00108 -0.01265 -0.01647 -0.02943 1.51147 A30 2.16366 0.00234 -0.01103 0.00360 -0.00830 2.15536 A31 2.08887 0.00003 -0.02135 0.01464 -0.00775 2.08111 A32 2.07388 -0.00256 -0.00184 -0.00558 -0.00905 2.06482 A33 1.97396 0.00239 0.04523 0.00313 0.04832 2.02228 A34 1.74587 0.00012 0.01217 -0.01160 -0.00236 1.74351 A35 1.81871 -0.00158 -0.01182 -0.01974 -0.03456 1.78415 A36 1.59383 -0.00106 -0.00799 -0.01399 -0.02427 1.56956 A37 1.78186 0.00409 0.05254 0.05828 0.11109 1.89295 A38 1.57184 -0.00133 -0.01947 -0.01280 -0.03486 1.53698 A39 2.07883 0.00211 0.03436 -0.00345 0.02880 2.10763 A40 2.14993 -0.00158 -0.05688 -0.00025 -0.05731 2.09262 A41 2.02435 -0.00097 0.01583 -0.00389 0.01119 2.03554 A42 1.57118 -0.00469 -0.04140 -0.06239 -0.10350 1.46768 D1 0.23566 0.00046 0.02861 0.02142 0.05067 0.28633 D2 2.96787 -0.00274 0.01188 -0.00014 0.01012 2.97799 D3 -1.76380 0.00366 0.06330 0.04734 0.11089 -1.65291 D4 -1.39501 0.00360 0.05906 0.04605 0.10496 -1.29005 D5 -3.03947 0.00014 0.01363 -0.00287 0.01133 -3.02813 D6 -0.30726 -0.00307 -0.00311 -0.02443 -0.02921 -0.33647 D7 1.24426 0.00333 0.04832 0.02305 0.07155 1.31581 D8 1.61305 0.00327 0.04407 0.02176 0.06562 1.67868 D9 2.14368 -0.00252 -0.02003 -0.04437 -0.06300 2.08068 D10 -1.40730 -0.00573 -0.03677 -0.06593 -0.10355 -1.51085 D11 0.14422 0.00067 0.01466 -0.01845 -0.00278 0.14144 D12 0.51301 0.00061 0.01041 -0.01974 -0.00871 0.50430 D13 -2.74640 -0.00248 -0.07729 -0.03098 -0.10712 -2.85352 D14 -0.09932 0.00031 0.00155 -0.01856 -0.01866 -0.11798 D15 1.80215 -0.00097 -0.04683 -0.04789 -0.09510 1.70705 D16 0.53137 -0.00234 -0.06117 -0.00771 -0.06752 0.46385 D17 -3.10473 0.00045 0.01767 0.00471 0.02094 -3.08379 D18 -1.20327 -0.00084 -0.03072 -0.02462 -0.05550 -1.25877 D19 3.10760 -0.00038 -0.03254 0.01501 -0.01582 3.09178 D20 0.95849 0.00001 -0.01335 0.04036 0.02636 0.98485 D21 1.25572 0.00266 0.01639 0.01251 0.03112 1.28684 D22 -2.26509 -0.00067 -0.01803 -0.00622 -0.02578 -2.29087 D23 -0.43818 -0.00085 -0.01225 -0.00966 -0.02450 -0.46268 D24 -1.02636 -0.00090 -0.02225 0.01620 -0.00566 -1.03202 D25 3.10628 -0.00041 0.01063 0.01137 0.02177 3.12805 D26 3.02621 0.00196 0.04644 0.02735 0.07415 3.10036 D27 0.87567 0.00245 0.07932 0.02253 0.10158 0.97724 D28 2.99057 0.00074 0.04515 0.02406 0.06804 3.05861 D29 -1.15676 0.00102 0.03050 -0.00090 0.02994 -1.12682 D30 0.88251 0.00048 0.03637 0.00641 0.04156 0.92408 D31 3.11963 -0.00190 -0.02687 -0.00759 -0.03576 3.08387 D32 3.05735 0.00000 -0.00108 0.00212 0.00219 3.05954 D33 -0.98872 -0.00239 -0.06431 -0.01188 -0.07514 -1.06386 D34 -1.77286 0.00218 0.04190 0.05414 0.09700 -1.67586 D35 0.11922 0.00114 0.01653 0.03179 0.04950 0.16872 D36 2.66756 0.00166 0.07109 0.05509 0.12591 2.79348 D37 1.26424 0.00113 0.02003 0.01505 0.03560 1.29984 D38 -3.12687 0.00009 -0.00534 -0.00731 -0.01190 -3.13877 D39 -0.57853 0.00061 0.04921 0.01600 0.06451 -0.51402 D40 0.01488 -0.00106 -0.02958 -0.00543 -0.03686 -0.02198 D41 -0.39502 -0.00067 -0.02687 0.00499 -0.02238 -0.41740 D42 1.43121 0.00380 0.03393 0.06370 0.09871 1.52993 D43 -1.98212 0.00167 0.00531 0.02945 0.03365 -1.94847 D44 1.86878 -0.00315 -0.07342 -0.06763 -0.14188 1.72689 D45 1.45888 -0.00276 -0.07072 -0.05721 -0.12741 1.33147 D46 -2.99807 0.00171 -0.00991 0.00150 -0.00632 -3.00439 D47 -0.12822 -0.00042 -0.03854 -0.03275 -0.07138 -0.19960 D48 -1.16855 -0.00203 -0.05224 -0.02828 -0.08147 -1.25002 D49 -1.57844 -0.00164 -0.04953 -0.01786 -0.06699 -1.64544 D50 0.24779 0.00283 0.01127 0.04085 0.05410 0.30189 D51 3.11764 0.00069 -0.01735 0.00660 -0.01096 3.10668 D52 0.53692 0.00096 0.00984 -0.01610 -0.00274 0.53418 D53 -1.18065 -0.00084 -0.01935 -0.03316 -0.05439 -1.23503 D54 2.21353 0.00128 0.01773 -0.00189 0.01926 2.23279 Item Value Threshold Converged? Maximum Force 0.005590 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.135525 0.001800 NO RMS Displacement 0.040293 0.001200 NO Predicted change in Energy=-5.455833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109142 -3.717753 1.755347 2 1 0 -0.922234 -3.516473 1.543589 3 6 0 0.840180 -2.752466 2.435908 4 1 0 0.322457 -1.970661 2.958902 5 1 0 1.822599 -2.989355 2.790450 6 6 0 0.726863 -4.807916 1.185221 7 1 0 1.654222 -5.159675 1.592356 8 1 0 0.153390 -5.516175 0.617753 9 6 0 2.423480 -2.781543 0.101954 10 1 0 3.462327 -2.922556 0.326460 11 6 0 1.744759 -1.697506 0.659728 12 1 0 2.303189 -0.937147 1.174897 13 1 0 0.831382 -1.374611 0.195180 14 6 0 1.755725 -3.776235 -0.568321 15 1 0 0.761606 -3.624489 -0.918503 16 1 0 2.305539 -4.582426 -1.015548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071956 0.000000 3 C 1.389014 2.118028 0.000000 4 H 2.132224 2.437601 1.073674 0.000000 5 H 2.130243 3.060493 1.070964 1.821137 0.000000 6 C 1.376618 2.125035 2.408721 3.370386 2.661684 7 H 2.119664 3.056242 2.677481 3.716296 2.484768 8 H 2.128473 2.452131 3.378677 4.252085 3.727156 9 C 2.994388 3.716482 2.820466 3.637853 2.762654 10 H 3.730671 4.588956 3.369623 4.206499 2.960476 11 C 2.820820 3.347044 2.255221 2.717307 2.492973 12 H 3.589225 4.146349 2.650647 2.859042 2.655662 13 H 2.906212 3.079115 2.630480 2.872706 3.213307 14 C 2.848524 3.420395 3.303289 4.213745 3.450361 15 H 2.753885 2.984775 3.466796 4.238191 3.909659 16 H 3.640011 4.254874 4.172359 5.152686 4.154122 6 7 8 9 10 6 C 0.000000 7 H 1.072142 0.000000 8 H 1.073556 1.824675 0.000000 9 C 2.856250 2.910080 3.591319 0.000000 10 H 3.431445 3.142680 4.214354 1.072142 0.000000 11 C 3.314650 3.586726 4.137203 1.395317 2.135849 12 H 4.179446 4.292456 5.089160 2.137165 2.450571 13 H 3.574729 4.117752 4.217914 2.126718 3.055363 14 C 2.279875 2.567632 2.646061 1.372799 2.107579 15 H 2.413993 3.075382 2.511670 2.124551 3.055574 16 H 2.717801 2.749289 2.858549 2.122711 2.427821 11 12 13 14 15 11 C 0.000000 12 H 1.074891 0.000000 13 H 1.074395 1.821384 0.000000 14 C 2.414402 3.376233 2.684240 0.000000 15 H 2.677809 3.739065 2.511396 1.064860 0.000000 16 H 3.382866 4.252778 3.732168 1.073430 1.819558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462402 -0.024355 0.315555 2 1 0 -1.882551 -0.071043 1.300637 3 6 0 -1.074844 -1.212861 -0.289930 4 1 0 -1.434002 -2.145672 0.102048 5 1 0 -0.795277 -1.209909 -1.323756 6 6 0 -1.133266 1.194484 -0.233242 7 1 0 -0.969477 1.268518 -1.290210 8 1 0 -1.395078 2.102683 0.275827 9 6 0 1.465632 0.012129 -0.310262 10 1 0 1.906121 0.000697 -1.287671 11 6 0 1.104282 -1.194200 0.290660 12 1 0 1.412728 -2.119208 -0.161678 13 1 0 0.976103 -1.213780 1.357202 14 6 0 1.098810 1.219446 0.230484 15 1 0 0.774794 1.286909 1.242605 16 1 0 1.417369 2.132942 -0.234594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5839403 3.5009401 2.2712479 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0817866742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.608677871 A.U. after 14 cycles Convg = 0.4553D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008785882 -0.006159470 0.004959480 2 1 -0.001564830 0.000622287 -0.003320938 3 6 0.004994423 0.009131353 -0.019506584 4 1 0.002509019 0.003131378 -0.001987651 5 1 -0.001411920 -0.001371729 0.004694553 6 6 0.000205931 0.006439302 -0.002979075 7 1 0.000234124 -0.000571008 -0.002674686 8 1 0.000921854 -0.001786040 0.001117046 9 6 -0.008984304 0.005136647 -0.005454501 10 1 0.001419509 -0.000848660 0.003451052 11 6 -0.001955662 -0.012127973 0.012804422 12 1 -0.001497364 0.000719106 -0.000628758 13 1 -0.000990287 -0.000608711 0.005138292 14 6 0.000579040 -0.003354230 0.011597202 15 1 -0.001010155 0.003937133 -0.008207505 16 1 -0.002235260 -0.002289386 0.000997649 ------------------------------------------------------------------- Cartesian Forces: Max 0.019506584 RMS 0.005571628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009415339 RMS 0.001820531 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.40D-03 DEPred=-5.46D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 6.26D-01 DXNew= 1.8610D+00 1.8786D+00 Trust test= 1.17D+00 RLast= 6.26D-01 DXMaxT set to 1.86D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01257 0.02088 0.02380 0.03181 0.03453 Eigenvalues --- 0.03759 0.03819 0.04760 0.04845 0.05108 Eigenvalues --- 0.05605 0.06326 0.06544 0.06798 0.07713 Eigenvalues --- 0.07939 0.09009 0.09997 0.10166 0.10556 Eigenvalues --- 0.12153 0.12593 0.13612 0.14203 0.14879 Eigenvalues --- 0.16244 0.29940 0.31373 0.31748 0.34386 Eigenvalues --- 0.37201 0.37230 0.37230 0.37232 0.37251 Eigenvalues --- 0.37529 0.38501 0.40099 0.45384 0.54244 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.92770930D-03 EMin= 1.25748723D-02 Quartic linear search produced a step of 0.33732. Iteration 1 RMS(Cart)= 0.02293097 RMS(Int)= 0.00067776 Iteration 2 RMS(Cart)= 0.00047361 RMS(Int)= 0.00050342 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00050342 Iteration 1 RMS(Cart)= 0.00003557 RMS(Int)= 0.00003789 Iteration 2 RMS(Cart)= 0.00001843 RMS(Int)= 0.00004236 Iteration 3 RMS(Cart)= 0.00000955 RMS(Int)= 0.00004756 Iteration 4 RMS(Cart)= 0.00000495 RMS(Int)= 0.00005080 Iteration 5 RMS(Cart)= 0.00000257 RMS(Int)= 0.00005260 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00005356 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00005407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02570 0.00228 -0.00334 0.00680 0.00346 2.02916 R2 2.62486 -0.00005 -0.00231 0.00017 -0.00202 2.62284 R3 2.60143 -0.00249 0.00367 -0.00100 0.00201 2.60344 R4 5.20409 -0.00036 0.02518 0.04651 0.07157 5.27566 R5 2.02895 0.00010 0.00172 -0.00020 0.00152 2.03047 R6 2.02383 -0.00053 0.00133 0.00185 0.00398 2.02781 R7 4.26175 -0.00942 0.00000 0.00000 0.00000 4.26175 R8 4.97089 -0.00622 0.00357 -0.03609 -0.03236 4.93853 R9 5.22066 -0.00120 0.02513 0.04617 0.07121 5.29187 R10 4.71104 -0.00308 0.05195 0.02482 0.07618 4.78722 R11 2.02605 -0.00044 0.00124 0.00017 0.00100 2.02705 R12 2.02873 0.00010 -0.00172 0.00035 -0.00137 2.02735 R13 4.30834 -0.00407 0.00000 0.00000 0.00000 4.30834 R14 4.56178 0.00148 0.07427 0.05894 0.13219 4.69398 R15 4.85212 -0.00235 0.01792 -0.00670 0.01155 4.86367 R16 2.02606 0.00221 -0.00370 0.00631 0.00261 2.02866 R17 2.63677 -0.00257 0.00100 -0.00817 -0.00764 2.62913 R18 2.59421 -0.00144 0.00446 -0.00380 0.00055 2.59476 R19 2.03125 -0.00057 -0.00064 -0.00151 -0.00215 2.02910 R20 2.03031 0.00042 0.00113 -0.00081 0.00011 2.03042 R21 2.01229 0.00097 -0.00041 0.00789 0.00842 2.02071 R22 2.02849 0.00016 0.00147 -0.00036 0.00111 2.02960 A1 2.06312 -0.00018 -0.00052 -0.00468 -0.00587 2.05725 A2 2.09280 -0.00146 -0.00221 -0.01023 -0.01245 2.08035 A3 1.60060 -0.00220 -0.03191 -0.02542 -0.05748 1.54312 A4 2.11424 0.00156 0.00097 0.01129 0.01215 2.12639 A5 1.90444 0.00098 0.00252 -0.00103 0.00120 1.90564 A6 2.08393 0.00216 -0.02148 0.02227 0.00066 2.08459 A7 2.08434 -0.00052 0.01255 -0.00822 0.00357 2.08791 A8 1.72167 -0.00071 0.00009 -0.00059 -0.00113 1.72054 A9 1.51566 -0.00014 -0.00314 0.00712 0.00357 1.51923 A10 2.02878 -0.00207 0.00332 -0.01174 -0.00809 2.02069 A11 1.80948 -0.00152 -0.00913 -0.01994 -0.02982 1.77966 A12 1.60271 -0.00198 -0.01459 -0.02463 -0.03972 1.56299 A13 1.98333 0.00363 0.02749 0.01729 0.04455 2.02787 A14 1.43106 -0.00354 -0.03072 -0.01851 -0.04892 1.38214 A15 2.08366 0.00100 -0.00549 0.00992 0.00359 2.08725 A16 2.09632 0.00078 -0.00359 0.00640 0.00198 2.09830 A17 1.73421 -0.00069 -0.02264 -0.00081 -0.02347 1.71074 A18 2.03344 -0.00201 0.01897 -0.01511 0.00419 2.03764 A19 2.07068 0.00090 0.00487 -0.00685 -0.00300 2.06768 A20 1.70424 0.00036 -0.00748 0.00081 -0.00750 1.69675 A21 1.44090 0.00002 -0.00898 0.00683 -0.00221 1.43868 A22 1.56787 -0.00198 -0.03002 -0.02106 -0.05091 1.51696 A23 1.89109 0.00191 0.00335 0.00275 0.00589 1.89699 A24 2.08265 -0.00120 0.00176 -0.01124 -0.00997 2.07269 A25 2.06946 -0.00030 -0.00134 -0.00347 -0.00539 2.06408 A26 2.11940 0.00138 -0.00280 0.01071 0.00742 2.12682 A27 1.71784 0.00076 -0.01774 0.00571 -0.01204 1.70580 A28 1.73333 -0.00092 -0.00304 -0.00172 -0.00527 1.72805 A29 1.51147 -0.00112 -0.00993 -0.00231 -0.01203 1.49944 A30 2.15536 0.00143 -0.00280 -0.02293 -0.02615 2.12921 A31 2.08111 0.00083 -0.00262 0.00880 0.00572 2.08683 A32 2.06482 0.00044 -0.00305 0.01021 0.00629 2.07112 A33 2.02228 -0.00182 0.01630 -0.01089 0.00535 2.02762 A34 1.74351 -0.00131 -0.00079 -0.00358 -0.00498 1.73853 A35 1.78415 -0.00087 -0.01166 -0.01769 -0.03055 1.75360 A36 1.56956 -0.00040 -0.00819 0.00054 -0.00810 1.56145 A37 1.89295 0.00250 0.03747 0.03024 0.06796 1.96091 A38 1.53698 -0.00118 -0.01176 -0.01677 -0.02928 1.50770 A39 2.10763 -0.00020 0.00971 -0.01143 -0.00301 2.10462 A40 2.09262 0.00198 -0.01933 0.01789 -0.00172 2.09090 A41 2.03554 -0.00196 0.00377 -0.01001 -0.00612 2.02941 A42 1.46768 -0.00333 -0.03491 -0.02461 -0.05927 1.40841 D1 0.28633 -0.00040 0.01709 -0.00115 0.01603 0.30236 D2 2.97799 -0.00199 0.00341 0.00157 0.00453 2.98251 D3 -1.65291 0.00109 0.03740 0.01489 0.05248 -1.60043 D4 -1.29005 0.00206 0.03540 0.02430 0.05972 -1.23032 D5 -3.02813 -0.00107 0.00382 -0.02603 -0.02213 -3.05026 D6 -0.33647 -0.00265 -0.00985 -0.02331 -0.03363 -0.37011 D7 1.31581 0.00043 0.02414 -0.00999 0.01432 1.33014 D8 1.67868 0.00140 0.02214 -0.00058 0.02156 1.70024 D9 2.08068 -0.00259 -0.02125 -0.03533 -0.05608 2.02460 D10 -1.51085 -0.00417 -0.03493 -0.03261 -0.06758 -1.57843 D11 0.14144 -0.00110 -0.00094 -0.01929 -0.01963 0.12181 D12 0.50430 -0.00013 -0.00294 -0.00988 -0.01239 0.49191 D13 -2.85352 -0.00012 -0.03613 -0.02787 -0.06369 -2.91721 D14 -0.11798 -0.00122 -0.00629 -0.02797 -0.03453 -0.15251 D15 1.70705 -0.00097 -0.03208 -0.02546 -0.05784 1.64921 D16 0.46385 0.00043 -0.02278 -0.00316 -0.02572 0.43812 D17 -3.08379 -0.00068 0.00706 -0.00326 0.00343 -3.08037 D18 -1.25877 -0.00043 -0.01872 -0.00075 -0.01988 -1.27865 D19 3.09178 0.00055 -0.00534 0.01412 0.00950 3.10127 D20 0.98485 0.00144 0.00889 0.03014 0.03864 1.02349 D21 1.28684 0.00071 0.01050 0.00688 0.01795 1.30480 D22 -2.29087 0.00023 -0.00869 0.01805 0.00892 -2.28195 D23 -0.46268 -0.00119 -0.00826 -0.00896 -0.01861 -0.48129 D24 -1.03202 0.00134 -0.00191 0.02121 0.01944 -1.01258 D25 3.12805 0.00051 0.00734 0.01082 0.01819 -3.13695 D26 3.10036 -0.00021 0.02501 0.00410 0.02893 3.12929 D27 0.97724 -0.00104 0.03426 -0.00629 0.02768 1.00493 D28 3.05861 -0.00069 0.02295 0.00629 0.02898 3.08759 D29 -1.12682 -0.00140 0.01010 -0.00494 0.00538 -1.12144 D30 0.92408 -0.00113 0.01402 -0.00176 0.01177 0.93585 D31 3.08387 0.00021 -0.01206 0.00999 -0.00216 3.08170 D32 3.05954 -0.00039 0.00074 0.00496 0.00599 3.06553 D33 -1.06386 0.00095 -0.02534 0.01671 -0.00795 -1.07180 D34 -1.67586 0.00191 0.03272 0.02309 0.05616 -1.61969 D35 0.16872 0.00155 0.01670 0.02734 0.04413 0.21285 D36 2.79348 -0.00014 0.04247 0.04103 0.08346 2.87694 D37 1.29984 0.00098 0.01201 -0.00545 0.00689 1.30673 D38 -3.13877 0.00062 -0.00402 -0.00121 -0.00514 3.13927 D39 -0.51402 -0.00107 0.02176 0.01248 0.03419 -0.47982 D40 -0.02198 0.00054 -0.01243 -0.00371 -0.01700 -0.03898 D41 -0.41740 0.00006 -0.00755 -0.00630 -0.01428 -0.43168 D42 1.52993 0.00272 0.03330 0.02726 0.06062 1.59055 D43 -1.94847 0.00170 0.01135 0.01317 0.02410 -1.92437 D44 1.72689 -0.00084 -0.04786 -0.02920 -0.07744 1.64946 D45 1.33147 -0.00132 -0.04298 -0.03179 -0.07472 1.25676 D46 -3.00439 0.00134 -0.00213 0.00177 0.00018 -3.00421 D47 -0.19960 0.00032 -0.02408 -0.01232 -0.03634 -0.23594 D48 -1.25002 0.00017 -0.02748 -0.00013 -0.02797 -1.27799 D49 -1.64544 -0.00031 -0.02260 -0.00272 -0.02525 -1.67069 D50 0.30189 0.00235 0.01825 0.03084 0.04965 0.35154 D51 3.10668 0.00133 -0.00370 0.01675 0.01312 3.11980 D52 0.53418 0.00117 -0.00092 -0.00234 -0.00136 0.53282 D53 -1.23503 0.00008 -0.01835 -0.01814 -0.03636 -1.27139 D54 2.23279 0.00035 0.00650 -0.00970 -0.00186 2.23094 Item Value Threshold Converged? Maximum Force 0.003745 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.085321 0.001800 NO RMS Displacement 0.023081 0.001200 NO Predicted change in Energy=-1.468753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130757 -3.723333 1.755025 2 1 0 -0.889986 -3.506810 1.501619 3 6 0 0.851006 -2.750656 2.434388 4 1 0 0.326350 -1.953794 2.928603 5 1 0 1.819789 -2.987603 2.830359 6 6 0 0.743555 -4.822731 1.194839 7 1 0 1.679135 -5.166837 1.590949 8 1 0 0.170156 -5.529887 0.627293 9 6 0 2.404794 -2.780863 0.099624 10 1 0 3.430331 -2.954263 0.365436 11 6 0 1.744406 -1.689978 0.655956 12 1 0 2.308090 -0.937536 1.174646 13 1 0 0.818006 -1.369200 0.216255 14 6 0 1.730543 -3.771323 -0.571009 15 1 0 0.751935 -3.593575 -0.963653 16 1 0 2.275759 -4.588598 -1.004958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073785 0.000000 3 C 1.387946 2.114919 0.000000 4 H 2.132325 2.434670 1.074477 0.000000 5 H 2.133183 3.062353 1.073069 1.819003 0.000000 6 C 1.377681 2.119957 2.416924 3.377987 2.683449 7 H 2.123228 3.060074 2.689817 3.734031 2.510972 8 H 2.130016 2.445646 3.384268 4.255451 3.746731 9 C 2.966453 3.653514 2.804690 3.606534 2.800337 10 H 3.661914 4.501262 3.312844 4.147947 2.944623 11 C 2.818926 3.309991 2.255220 2.691729 2.533287 12 H 3.583055 4.115310 2.645269 2.834862 2.680037 13 H 2.895180 3.023041 2.613355 2.817855 3.233626 14 C 2.823483 3.351556 3.293593 4.185983 3.491631 15 H 2.791758 2.963275 3.502429 4.244957 3.987736 16 H 3.601003 4.180327 4.151752 5.120086 4.180999 6 7 8 9 10 6 C 0.000000 7 H 1.072670 0.000000 8 H 1.072830 1.826870 0.000000 9 C 2.851041 2.905771 3.581783 0.000000 10 H 3.376070 3.076370 4.163070 1.073523 0.000000 11 C 3.332602 3.600975 4.150178 1.391275 2.127243 12 H 4.188427 4.296031 5.095100 2.136089 2.445697 13 H 3.590271 4.129573 4.230836 2.127038 3.059236 14 C 2.279874 2.573745 2.638803 1.373090 2.105659 15 H 2.483945 3.140198 2.572718 2.126735 3.057614 16 H 2.691017 2.725629 2.825567 2.122418 2.425298 11 12 13 14 15 11 C 0.000000 12 H 1.073755 0.000000 13 H 1.074455 1.823513 0.000000 14 C 2.416119 3.378050 2.687509 0.000000 15 H 2.689203 3.748131 2.518808 1.069316 0.000000 16 H 3.382745 4.252290 3.739108 1.074016 1.820389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444810 -0.061559 0.321579 2 1 0 -1.806329 -0.109478 1.331540 3 6 0 -1.036046 -1.244644 -0.278101 4 1 0 -1.340401 -2.184033 0.145475 5 1 0 -0.809718 -1.257160 -1.326956 6 6 0 -1.173478 1.168027 -0.237439 7 1 0 -1.013786 1.245307 -1.295337 8 1 0 -1.452156 2.067952 0.275822 9 6 0 1.449623 0.053879 -0.317779 10 1 0 1.824455 0.058867 -1.323725 11 6 0 1.148116 -1.166636 0.278109 12 1 0 1.472852 -2.078102 -0.187428 13 1 0 1.012896 -1.200626 1.343479 14 6 0 1.055471 1.247324 0.235131 15 1 0 0.795372 1.307713 1.270573 16 1 0 1.323555 2.171210 -0.242441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5570883 3.5324503 2.2828273 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2468812850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.610679145 A.U. after 12 cycles Convg = 0.7623D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005698743 -0.005152438 0.003612230 2 1 -0.001065586 -0.000379956 -0.001273016 3 6 0.004390081 0.008149741 -0.016738751 4 1 0.002109392 0.001986162 -0.001881130 5 1 -0.001664681 -0.000569768 0.002196544 6 6 0.001639176 0.011324485 -0.005834448 7 1 -0.000479480 -0.000969555 -0.001888928 8 1 0.000595249 -0.002046980 0.001264795 9 6 -0.005364097 0.003627724 -0.002931336 10 1 0.001261501 0.000182694 0.001178083 11 6 -0.003689233 -0.013594168 0.013402244 12 1 -0.001159865 0.001107669 -0.000390870 13 1 0.000030599 0.000183459 0.003747862 14 6 -0.000711486 -0.004325215 0.009228562 15 1 0.000527497 0.001999177 -0.004428549 16 1 -0.002117811 -0.001523031 0.000736709 ------------------------------------------------------------------- Cartesian Forces: Max 0.016738751 RMS 0.005042627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008670436 RMS 0.001580416 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.00D-03 DEPred=-1.47D-03 R= 1.36D+00 SS= 1.41D+00 RLast= 3.59D-01 DXNew= 3.1298D+00 1.0773D+00 Trust test= 1.36D+00 RLast= 3.59D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01017 0.02029 0.02243 0.03199 0.03501 Eigenvalues --- 0.03531 0.03920 0.04675 0.04888 0.05200 Eigenvalues --- 0.05566 0.06403 0.06601 0.06829 0.07680 Eigenvalues --- 0.07818 0.08961 0.09931 0.10042 0.10330 Eigenvalues --- 0.12150 0.12626 0.12748 0.13534 0.14911 Eigenvalues --- 0.16152 0.29819 0.30899 0.31410 0.34351 Eigenvalues --- 0.37157 0.37230 0.37230 0.37233 0.37241 Eigenvalues --- 0.37378 0.38447 0.40088 0.44487 0.53770 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.00846764D-04 EMin= 1.01745281D-02 Quartic linear search produced a step of 0.75714. Iteration 1 RMS(Cart)= 0.02004329 RMS(Int)= 0.00052405 Iteration 2 RMS(Cart)= 0.00037865 RMS(Int)= 0.00038474 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00038474 Iteration 1 RMS(Cart)= 0.00001082 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00001465 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001566 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02916 0.00124 0.00262 0.00139 0.00401 2.03317 R2 2.62284 -0.00104 -0.00153 -0.00384 -0.00526 2.61758 R3 2.60344 -0.00350 0.00152 -0.00890 -0.00819 2.59525 R4 5.27566 -0.00018 0.05419 0.03180 0.08635 5.36201 R5 2.03047 -0.00042 0.00115 -0.00229 -0.00114 2.02933 R6 2.02781 -0.00048 0.00301 -0.00089 0.00244 2.03025 R7 4.26175 -0.00867 0.00000 0.00000 -0.00001 4.26174 R8 4.93853 -0.00532 -0.02450 -0.03617 -0.06061 4.87792 R9 5.29187 -0.00118 0.05392 0.02859 0.08260 5.37447 R10 4.78722 -0.00368 0.05768 -0.00751 0.05043 4.83765 R11 2.02705 -0.00021 0.00076 -0.00120 -0.00086 2.02619 R12 2.02735 0.00036 -0.00104 0.00128 0.00024 2.02759 R13 4.30834 -0.00441 0.00000 0.00000 -0.00001 4.30833 R14 4.69398 -0.00045 0.10009 0.00722 0.10691 4.80089 R15 4.86367 -0.00243 0.00875 -0.01728 -0.00807 4.85561 R16 2.02866 0.00147 0.00198 0.00246 0.00443 2.03310 R17 2.62913 -0.00186 -0.00578 -0.00505 -0.01134 2.61779 R18 2.59476 -0.00096 0.00042 0.00071 0.00101 2.59577 R19 2.02910 -0.00002 -0.00163 0.00077 -0.00086 2.02825 R20 2.03042 0.00030 0.00008 -0.00211 -0.00204 2.02838 R21 2.02071 -0.00014 0.00638 0.00025 0.00729 2.02800 R22 2.02960 -0.00021 0.00084 -0.00156 -0.00072 2.02887 A1 2.05725 0.00013 -0.00444 0.00628 0.00112 2.05837 A2 2.08035 -0.00097 -0.00943 -0.00756 -0.01742 2.06293 A3 1.54312 -0.00123 -0.04352 0.00188 -0.04146 1.50166 A4 2.12639 0.00077 0.00920 -0.00051 0.00881 2.13520 A5 1.90564 0.00077 0.00091 -0.00569 -0.00536 1.90028 A6 2.08459 0.00148 0.00050 0.01050 0.01097 2.09555 A7 2.08791 -0.00054 0.00270 -0.00240 -0.00029 2.08762 A8 1.72054 -0.00069 -0.00085 0.00411 0.00292 1.72346 A9 1.51923 -0.00018 0.00270 0.00819 0.01089 1.53011 A10 2.02069 -0.00132 -0.00612 -0.00299 -0.00856 2.01213 A11 1.77966 -0.00094 -0.02258 -0.01268 -0.03541 1.74425 A12 1.56299 -0.00144 -0.03007 -0.01696 -0.04692 1.51607 A13 2.02787 0.00287 0.03373 -0.00034 0.03306 2.06093 A14 1.38214 -0.00250 -0.03704 0.00041 -0.03652 1.34562 A15 2.08725 0.00127 0.00272 0.00794 0.01023 2.09748 A16 2.09830 0.00015 0.00150 0.00075 0.00201 2.10031 A17 1.71074 0.00060 -0.01777 0.01524 -0.00275 1.70799 A18 2.03764 -0.00205 0.00318 -0.01486 -0.01131 2.02633 A19 2.06768 0.00084 -0.00227 -0.01022 -0.01308 2.05460 A20 1.69675 0.00017 -0.00567 0.01005 0.00429 1.70104 A21 1.43868 0.00003 -0.00167 0.01347 0.01208 1.45077 A22 1.51696 -0.00110 -0.03855 0.00591 -0.03234 1.48462 A23 1.89699 0.00142 0.00446 -0.00336 0.00057 1.89756 A24 2.07269 -0.00064 -0.00754 -0.00717 -0.01535 2.05734 A25 2.06408 0.00006 -0.00408 0.00481 0.00021 2.06429 A26 2.12682 0.00045 0.00562 0.00084 0.00598 2.13280 A27 1.70580 0.00120 -0.00912 0.01441 0.00524 1.71105 A28 1.72805 -0.00087 -0.00399 0.00333 -0.00071 1.72734 A29 1.49944 -0.00090 -0.00911 0.00351 -0.00531 1.49413 A30 2.12921 0.00157 -0.01980 -0.01991 -0.04009 2.08912 A31 2.08683 0.00040 0.00433 0.00417 0.00824 2.09508 A32 2.07112 0.00068 0.00476 0.00881 0.01285 2.08397 A33 2.02762 -0.00189 0.00405 -0.01214 -0.00826 2.01936 A34 1.73853 -0.00166 -0.00377 -0.00182 -0.00553 1.73299 A35 1.75360 -0.00016 -0.02313 -0.00852 -0.03208 1.72152 A36 1.56145 -0.00083 -0.00613 0.00069 -0.00546 1.55600 A37 1.96091 0.00196 0.05146 0.00513 0.05693 2.01783 A38 1.50770 -0.00056 -0.02217 -0.00831 -0.03046 1.47723 A39 2.10462 -0.00006 -0.00228 -0.00376 -0.00704 2.09758 A40 2.09090 0.00155 -0.00131 0.01237 0.01078 2.10167 A41 2.02941 -0.00157 -0.00464 -0.00676 -0.01072 2.01869 A42 1.40841 -0.00229 -0.04488 -0.00160 -0.04643 1.36197 D1 0.30236 -0.00072 0.01214 -0.02008 -0.00800 0.29436 D2 2.98251 -0.00198 0.00343 -0.00850 -0.00505 2.97746 D3 -1.60043 0.00034 0.03974 -0.01123 0.02889 -1.57153 D4 -1.23032 0.00114 0.04522 -0.00443 0.04082 -1.18951 D5 -3.05026 -0.00125 -0.01675 -0.03067 -0.04771 -3.09797 D6 -0.37011 -0.00252 -0.02546 -0.01910 -0.04477 -0.41487 D7 1.33014 -0.00020 0.01084 -0.02182 -0.01082 1.31932 D8 1.70024 0.00061 0.01633 -0.01503 0.00111 1.70135 D9 2.02460 -0.00170 -0.04246 -0.01843 -0.06059 1.96401 D10 -1.57843 -0.00297 -0.05117 -0.00685 -0.05764 -1.63607 D11 0.12181 -0.00065 -0.01486 -0.00958 -0.02369 0.09812 D12 0.49191 0.00016 -0.00938 -0.00278 -0.01177 0.48014 D13 -2.91721 0.00088 -0.04822 0.00068 -0.04745 -2.96466 D14 -0.15251 -0.00149 -0.02615 -0.02106 -0.04702 -0.19953 D15 1.64921 -0.00086 -0.04379 0.00075 -0.04308 1.60613 D16 0.43812 0.00128 -0.01948 0.00978 -0.00983 0.42829 D17 -3.08037 -0.00108 0.00260 -0.01197 -0.00939 -3.08976 D18 -1.27865 -0.00046 -0.01505 0.00985 -0.00545 -1.28410 D19 3.10127 0.00087 0.00719 0.01584 0.02335 3.12462 D20 1.02349 0.00107 0.02926 0.00931 0.03807 1.06156 D21 1.30480 0.00051 0.01359 0.00488 0.01840 1.32320 D22 -2.28195 0.00000 0.00675 0.01951 0.02610 -2.25585 D23 -0.48129 -0.00090 -0.01409 -0.00411 -0.01923 -0.50052 D24 -1.01258 0.00065 0.01472 0.00980 0.02446 -0.98812 D25 -3.13695 0.00013 0.01377 0.00069 0.01459 -3.12235 D26 3.12929 -0.00040 0.02191 0.00113 0.02266 -3.13124 D27 1.00493 -0.00092 0.02096 -0.00798 0.01279 1.01772 D28 3.08759 -0.00087 0.02194 -0.00432 0.01777 3.10536 D29 -1.12144 -0.00101 0.00407 0.00248 0.00682 -1.11462 D30 0.93585 -0.00046 0.00891 0.00046 0.00938 0.94522 D31 3.08170 0.00060 -0.00164 0.01031 0.00923 3.09093 D32 3.06553 -0.00012 0.00454 0.00732 0.01186 3.07739 D33 -1.07180 0.00094 -0.00602 0.01718 0.01171 -1.06010 D34 -1.61969 0.00149 0.04252 -0.00534 0.03705 -1.58265 D35 0.21285 0.00132 0.03341 0.00882 0.04197 0.25482 D36 2.87694 -0.00103 0.06319 0.00745 0.07050 2.94744 D37 1.30673 0.00079 0.00522 -0.01301 -0.00770 1.29903 D38 3.13927 0.00062 -0.00389 0.00115 -0.00278 3.13650 D39 -0.47982 -0.00173 0.02589 -0.00022 0.02576 -0.45407 D40 -0.03898 0.00047 -0.01287 -0.00047 -0.01396 -0.05293 D41 -0.43168 -0.00003 -0.01081 -0.00334 -0.01456 -0.44624 D42 1.59055 0.00174 0.04590 0.00219 0.04787 1.63842 D43 -1.92437 0.00118 0.01824 0.00651 0.02465 -1.89972 D44 1.64946 0.00000 -0.05863 0.00664 -0.05241 1.59704 D45 1.25676 -0.00051 -0.05657 0.00377 -0.05302 1.20374 D46 -3.00421 0.00127 0.00014 0.00931 0.00941 -2.99479 D47 -0.23594 0.00071 -0.02752 0.01362 -0.01381 -0.24975 D48 -1.27799 0.00078 -0.02118 0.01569 -0.00566 -1.28365 D49 -1.67069 0.00028 -0.01912 0.01282 -0.00627 -1.67695 D50 0.35154 0.00205 0.03759 0.01836 0.05616 0.40770 D51 3.11980 0.00149 0.00994 0.02267 0.03294 -3.13044 D52 0.53282 0.00067 -0.00103 -0.00412 -0.00366 0.52916 D53 -1.27139 0.00040 -0.02753 -0.00652 -0.03310 -1.30449 D54 2.23094 0.00031 -0.00141 -0.01461 -0.01534 2.21560 Item Value Threshold Converged? Maximum Force 0.004079 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.079893 0.001800 NO RMS Displacement 0.020097 0.001200 NO Predicted change in Energy=-8.717370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143645 -3.730506 1.760583 2 1 0 -0.870678 -3.514302 1.474263 3 6 0 0.850991 -2.748664 2.434622 4 1 0 0.330068 -1.929237 2.893297 5 1 0 1.806403 -2.984111 2.865905 6 6 0 0.756959 -4.824197 1.200432 7 1 0 1.700827 -5.165067 1.578008 8 1 0 0.184185 -5.541209 0.644502 9 6 0 2.395378 -2.779459 0.091047 10 1 0 3.411624 -2.971420 0.387506 11 6 0 1.750066 -1.691975 0.656681 12 1 0 2.315651 -0.942113 1.176101 13 1 0 0.809221 -1.369176 0.253272 14 6 0 1.715086 -3.767521 -0.578116 15 1 0 0.751984 -3.564759 -1.005930 16 1 0 2.243213 -4.603270 -0.996798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075906 0.000000 3 C 1.385165 2.114860 0.000000 4 H 2.135969 2.442924 1.073874 0.000000 5 H 2.131573 3.063417 1.074361 1.814683 0.000000 6 C 1.373348 2.107134 2.416590 3.380654 2.694634 7 H 2.125115 3.057519 2.700928 3.752274 2.535033 8 H 2.127422 2.430965 3.383411 4.257312 3.755659 9 C 2.960092 3.622209 2.806852 3.583433 2.844048 10 H 3.625085 4.451278 3.285901 4.106230 2.952857 11 C 2.820425 3.295089 2.255215 2.659913 2.559972 12 H 3.582508 4.105818 2.644377 2.804588 2.698986 13 H 2.879385 2.985706 2.581282 2.740983 3.229278 14 C 2.817856 3.310975 3.295651 4.165126 3.533179 15 H 2.837454 2.964277 3.537402 4.249343 4.054634 16 H 3.573941 4.121688 4.141556 5.093468 4.211052 6 7 8 9 10 6 C 0.000000 7 H 1.072213 0.000000 8 H 1.072956 1.820198 0.000000 9 C 2.845366 2.895614 3.580915 0.000000 10 H 3.337796 3.025923 4.133549 1.075869 0.000000 11 C 3.330577 3.593554 4.155566 1.385276 2.114287 12 H 4.183383 4.286360 5.096806 2.135308 2.437443 13 H 3.582878 4.118091 4.236695 2.128640 3.059037 14 C 2.279870 2.569477 2.642806 1.373624 2.108186 15 H 2.540520 3.184026 2.636793 2.126217 3.060621 16 H 2.661875 2.690618 2.795208 2.129049 2.438118 11 12 13 14 15 11 C 0.000000 12 H 1.073302 0.000000 13 H 1.073372 1.817506 0.000000 14 C 2.415334 3.379480 2.695153 0.000000 15 H 2.695879 3.752944 2.531689 1.073173 0.000000 16 H 3.384203 4.258029 3.752116 1.073634 1.817237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441207 -0.060405 0.320621 2 1 0 -1.767262 -0.088322 1.345551 3 6 0 -1.036703 -1.249081 -0.264280 4 1 0 -1.299794 -2.187478 0.186718 5 1 0 -0.851395 -1.284198 -1.321956 6 6 0 -1.174245 1.163492 -0.242310 7 1 0 -1.006001 1.246003 -1.298022 8 1 0 -1.460991 2.066116 0.261952 9 6 0 1.446542 0.058179 -0.318900 10 1 0 1.777559 0.060248 -1.342578 11 6 0 1.153916 -1.163587 0.264751 12 1 0 1.475044 -2.073874 -0.204539 13 1 0 0.996871 -1.216860 1.325235 14 6 0 1.052383 1.249484 0.239915 15 1 0 0.845864 1.310093 1.291284 16 1 0 1.285983 2.179787 -0.242429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526024 3.5451263 2.2865918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4200583941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.611701797 A.U. after 12 cycles Convg = 0.2978D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348799 -0.000165976 0.001388797 2 1 -0.000411957 -0.000394883 0.000909285 3 6 0.006725383 0.008113884 -0.013858427 4 1 0.000498063 0.000833314 -0.001037893 5 1 -0.001421689 0.000014249 0.000379370 6 6 0.004440821 0.007318065 -0.009467244 7 1 -0.000144136 -0.000572041 -0.000368594 8 1 0.000188813 -0.001259388 0.000728438 9 6 -0.000725034 -0.000168195 0.000332775 10 1 0.000521827 0.000374517 -0.001212307 11 6 -0.006830840 -0.010257656 0.014480463 12 1 -0.000313333 0.000583878 0.000037763 13 1 0.000224809 0.000445709 0.001073141 14 6 -0.003947284 -0.004761855 0.007390766 15 1 0.001352704 0.000326525 -0.001037161 16 1 -0.000506947 -0.000430145 0.000260827 ------------------------------------------------------------------- Cartesian Forces: Max 0.014480463 RMS 0.004421612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008537479 RMS 0.001364291 Search for a local minimum. Step number 9 out of a maximum of 100 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 8 9 DE= -1.02D-03 DEPred=-8.72D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 3.21D-01 DXNew= 3.1298D+00 9.6159D-01 Trust test= 1.17D+00 RLast= 3.21D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01000 0.01989 0.02282 0.03198 0.03236 Eigenvalues --- 0.03548 0.03933 0.04435 0.04926 0.05217 Eigenvalues --- 0.05510 0.06410 0.06642 0.06810 0.07644 Eigenvalues --- 0.07768 0.08916 0.09867 0.10013 0.10218 Eigenvalues --- 0.12095 0.12411 0.12640 0.13448 0.14843 Eigenvalues --- 0.16053 0.29720 0.30756 0.31375 0.34493 Eigenvalues --- 0.37116 0.37230 0.37231 0.37233 0.37276 Eigenvalues --- 0.37403 0.38483 0.40053 0.44599 0.53471 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.19448619D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23432 -0.23432 Iteration 1 RMS(Cart)= 0.00721057 RMS(Int)= 0.00007297 Iteration 2 RMS(Cart)= 0.00004063 RMS(Int)= 0.00006101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006101 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03317 0.00007 0.00094 -0.00011 0.00083 2.03400 R2 2.61758 -0.00028 -0.00123 -0.00004 -0.00126 2.61632 R3 2.59525 0.00083 -0.00192 0.00293 0.00092 2.59617 R4 5.36201 -0.00046 0.02023 0.01652 0.03678 5.39879 R5 2.02933 -0.00005 -0.00027 -0.00001 -0.00028 2.02905 R6 2.03025 -0.00005 0.00057 -0.00243 -0.00187 2.02838 R7 4.26174 -0.00854 0.00000 0.00000 0.00000 4.26174 R8 4.87792 -0.00391 -0.01420 -0.00848 -0.02270 4.85521 R9 5.37447 -0.00119 0.01936 0.01445 0.03377 5.40824 R10 4.83765 -0.00391 0.01182 -0.00673 0.00521 4.84285 R11 2.02619 0.00034 -0.00020 -0.00004 -0.00029 2.02590 R12 2.02759 0.00036 0.00006 0.00106 0.00111 2.02871 R13 4.30833 -0.00509 0.00000 0.00000 0.00000 4.30833 R14 4.80089 -0.00188 0.02505 -0.00354 0.02147 4.82236 R15 4.85561 -0.00207 -0.00189 -0.00497 -0.00682 4.84878 R16 2.03310 0.00009 0.00104 -0.00015 0.00089 2.03398 R17 2.61779 0.00106 -0.00266 0.00164 -0.00107 2.61673 R18 2.59577 -0.00033 0.00024 0.00000 0.00023 2.59600 R19 2.02825 0.00026 -0.00020 0.00081 0.00061 2.02886 R20 2.02838 0.00061 -0.00048 -0.00049 -0.00092 2.02746 R21 2.02800 -0.00063 0.00171 -0.00225 -0.00046 2.02755 R22 2.02887 -0.00002 -0.00017 -0.00001 -0.00018 2.02870 A1 2.05837 -0.00019 0.00026 0.00046 0.00062 2.05900 A2 2.06293 0.00016 -0.00408 0.00012 -0.00405 2.05889 A3 1.50166 -0.00007 -0.00971 0.01020 0.00052 1.50218 A4 2.13520 0.00000 0.00206 0.00009 0.00218 2.13738 A5 1.90028 0.00065 -0.00126 -0.00088 -0.00219 1.89809 A6 2.09555 0.00040 0.00257 0.00312 0.00570 2.10126 A7 2.08762 -0.00048 -0.00007 -0.00163 -0.00177 2.08585 A8 1.72346 -0.00063 0.00069 0.00050 0.00109 1.72455 A9 1.53011 -0.00065 0.00255 0.00316 0.00571 1.53582 A10 2.01213 -0.00036 -0.00201 0.00088 -0.00107 2.01106 A11 1.74425 -0.00048 -0.00830 -0.00304 -0.01134 1.73291 A12 1.51607 -0.00077 -0.01099 -0.00535 -0.01629 1.49979 A13 2.06093 0.00258 0.00775 -0.00249 0.00517 2.06610 A14 1.34562 -0.00174 -0.00856 0.00209 -0.00649 1.33913 A15 2.09748 0.00020 0.00240 0.00111 0.00347 2.10095 A16 2.10031 0.00001 0.00047 0.00199 0.00237 2.10268 A17 1.70799 0.00041 -0.00064 0.00855 0.00784 1.71583 A18 2.02633 -0.00085 -0.00265 -0.00742 -0.01001 2.01631 A19 2.05460 0.00132 -0.00306 -0.00302 -0.00617 2.04844 A20 1.70104 0.00002 0.00101 0.00556 0.00655 1.70759 A21 1.45077 0.00006 0.00283 0.00727 0.01014 1.46091 A22 1.48462 -0.00011 -0.00758 0.01275 0.00519 1.48981 A23 1.89756 0.00135 0.00013 0.00111 0.00118 1.89874 A24 2.05734 0.00046 -0.00360 0.00047 -0.00319 2.05415 A25 2.06429 -0.00036 0.00005 -0.00043 -0.00044 2.06385 A26 2.13280 -0.00014 0.00140 0.00168 0.00301 2.13581 A27 1.71105 0.00106 0.00123 0.00780 0.00899 1.72004 A28 1.72734 -0.00081 -0.00017 0.00112 0.00093 1.72827 A29 1.49413 -0.00082 -0.00124 0.00107 -0.00015 1.49398 A30 2.08912 0.00230 -0.00939 -0.00472 -0.01422 2.07490 A31 2.09508 -0.00006 0.00193 0.00105 0.00294 2.09802 A32 2.08397 -0.00015 0.00301 0.00240 0.00533 2.08930 A33 2.01936 -0.00077 -0.00194 -0.00548 -0.00744 2.01192 A34 1.73299 -0.00129 -0.00130 -0.00275 -0.00403 1.72896 A35 1.72152 0.00007 -0.00752 0.00028 -0.00725 1.71427 A36 1.55600 -0.00114 -0.00128 -0.00190 -0.00319 1.55281 A37 2.01783 0.00186 0.01334 -0.00098 0.01243 2.03027 A38 1.47723 -0.00015 -0.00714 -0.00021 -0.00729 1.46994 A39 2.09758 -0.00008 -0.00165 0.00002 -0.00176 2.09582 A40 2.10167 0.00045 0.00252 0.00235 0.00482 2.10649 A41 2.01869 -0.00051 -0.00251 -0.00093 -0.00329 2.01540 A42 1.36197 -0.00129 -0.01088 0.00230 -0.00862 1.35336 D1 0.29436 -0.00079 -0.00187 -0.01756 -0.01945 0.27492 D2 2.97746 -0.00198 -0.00118 -0.01149 -0.01264 2.96482 D3 -1.57153 0.00007 0.00677 -0.01527 -0.00840 -1.57994 D4 -1.18951 0.00052 0.00956 -0.01292 -0.00336 -1.19287 D5 -3.09797 -0.00092 -0.01118 -0.01443 -0.02570 -3.12366 D6 -0.41487 -0.00211 -0.01049 -0.00837 -0.01889 -0.43376 D7 1.31932 -0.00006 -0.00253 -0.01215 -0.01465 1.30467 D8 1.70135 0.00039 0.00026 -0.00979 -0.00961 1.69173 D9 1.96401 -0.00059 -0.01420 -0.00564 -0.01982 1.94420 D10 -1.63607 -0.00178 -0.01351 0.00043 -0.01301 -1.64908 D11 0.09812 0.00027 -0.00555 -0.00335 -0.00877 0.08934 D12 0.48014 0.00072 -0.00276 -0.00100 -0.00374 0.47641 D13 -2.96466 0.00121 -0.01112 0.01027 -0.00082 -2.96548 D14 -0.19953 -0.00094 -0.01102 -0.00455 -0.01553 -0.21506 D15 1.60613 -0.00065 -0.01009 0.00808 -0.00199 1.60413 D16 0.42829 0.00139 -0.00230 0.00709 0.00479 0.43309 D17 -3.08976 -0.00076 -0.00220 -0.00773 -0.00992 -3.09968 D18 -1.28410 -0.00047 -0.00128 0.00490 0.00362 -1.28048 D19 3.12462 0.00049 0.00547 0.00552 0.01100 3.13562 D20 1.06156 0.00066 0.00892 0.00154 0.01039 1.07194 D21 1.32320 0.00009 0.00431 -0.00055 0.00372 1.32692 D22 -2.25585 -0.00085 0.00612 0.00585 0.01193 -2.24392 D23 -0.50052 -0.00056 -0.00451 -0.00185 -0.00649 -0.50701 D24 -0.98812 -0.00014 0.00573 0.00547 0.01122 -0.97691 D25 -3.12235 -0.00015 0.00342 0.00192 0.00536 -3.11700 D26 -3.13124 -0.00022 0.00531 0.00292 0.00820 -3.12304 D27 1.01772 -0.00024 0.00300 -0.00063 0.00234 1.02005 D28 3.10536 -0.00059 0.00416 -0.00295 0.00125 3.10661 D29 -1.11462 -0.00090 0.00160 0.00100 0.00265 -1.11197 D30 0.94522 0.00014 0.00220 -0.00044 0.00178 0.94701 D31 3.09093 0.00026 0.00216 0.00134 0.00362 3.09455 D32 3.07739 0.00025 0.00278 0.00506 0.00786 3.08525 D33 -1.06010 0.00038 0.00274 0.00684 0.00970 -1.05040 D34 -1.58265 0.00114 0.00868 -0.01180 -0.00317 -1.58581 D35 0.25482 0.00083 0.00983 -0.00516 0.00465 0.25946 D36 2.94744 -0.00182 0.01652 -0.01159 0.00487 2.95231 D37 1.29903 0.00091 -0.00180 -0.00422 -0.00604 1.29299 D38 3.13650 0.00059 -0.00065 0.00241 0.00177 3.13827 D39 -0.45407 -0.00206 0.00604 -0.00401 0.00200 -0.45207 D40 -0.05293 -0.00026 -0.00327 -0.00113 -0.00446 -0.05739 D41 -0.44624 -0.00055 -0.00341 -0.00202 -0.00547 -0.45171 D42 1.63842 0.00089 0.01122 -0.00444 0.00677 1.64519 D43 -1.89972 0.00034 0.00578 -0.00046 0.00535 -1.89437 D44 1.59704 0.00023 -0.01228 0.01462 0.00226 1.59931 D45 1.20374 -0.00006 -0.01242 0.01373 0.00126 1.20500 D46 -2.99479 0.00139 0.00221 0.01131 0.01350 -2.98130 D47 -0.24975 0.00084 -0.00324 0.01529 0.01208 -0.23767 D48 -1.28365 0.00035 -0.00133 0.00688 0.00554 -1.27811 D49 -1.67695 0.00006 -0.00147 0.00599 0.00453 -1.67242 D50 0.40770 0.00151 0.01316 0.00358 0.01677 0.42448 D51 -3.13044 0.00095 0.00772 0.00756 0.01536 -3.11508 D52 0.52916 0.00061 -0.00086 -0.00106 -0.00171 0.52745 D53 -1.30449 0.00083 -0.00776 0.00217 -0.00542 -1.30991 D54 2.21560 0.00115 -0.00359 -0.00234 -0.00583 2.20977 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.029967 0.001800 NO RMS Displacement 0.007206 0.001200 NO Predicted change in Energy=-1.367913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143138 -3.731779 1.765296 2 1 0 -0.872923 -3.521755 1.478890 3 6 0 0.845318 -2.745972 2.437573 4 1 0 0.327246 -1.917230 2.882181 5 1 0 1.795808 -2.980558 2.877647 6 6 0 0.760273 -4.820578 1.198651 7 1 0 1.706393 -5.161586 1.569980 8 1 0 0.189189 -5.546494 0.651471 9 6 0 2.395413 -2.780779 0.086385 10 1 0 3.412746 -2.973342 0.380421 11 6 0 1.753933 -1.696149 0.660416 12 1 0 2.320385 -0.946174 1.179395 13 1 0 0.810248 -1.368379 0.269130 14 6 0 1.714510 -3.767628 -0.584197 15 1 0 0.756342 -3.559214 -1.019693 16 1 0 2.236606 -4.609369 -0.998173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076345 0.000000 3 C 1.384496 2.115009 0.000000 4 H 2.138672 2.446249 1.073727 0.000000 5 H 2.129079 3.061297 1.073372 1.813108 0.000000 6 C 1.373836 2.105423 2.417881 3.383965 2.697597 7 H 2.127502 3.057812 2.707279 3.761618 2.544577 8 H 2.129769 2.431517 3.385792 4.262240 3.757807 9 C 2.965787 3.629069 2.816397 3.583226 2.861919 10 H 3.630901 4.458066 3.297765 4.110290 2.975008 11 C 2.821207 3.301986 2.255215 2.649633 2.562728 12 H 3.583752 4.113457 2.645393 2.795538 2.701473 13 H 2.875624 2.988915 2.569268 2.713405 3.220995 14 C 2.826767 3.318372 3.306110 4.167043 3.551119 15 H 2.856915 2.983090 3.552741 4.254980 4.074873 16 H 3.576246 4.121640 4.148768 5.094155 4.227210 6 7 8 9 10 6 C 0.000000 7 H 1.072061 0.000000 8 H 1.073545 1.814862 0.000000 9 C 2.841056 2.888607 3.582727 0.000000 10 H 3.334275 3.019123 4.133509 1.076338 0.000000 11 C 3.322516 3.583130 4.156159 1.384713 2.112174 12 H 4.176760 4.277761 5.097415 2.136837 2.437421 13 H 3.575498 4.108979 4.241291 2.130967 3.059622 14 C 2.279872 2.565865 2.649122 1.373747 2.108407 15 H 2.551882 3.190079 2.657768 2.125071 3.059420 16 H 2.655221 2.679828 2.791316 2.131954 2.441395 11 12 13 14 15 11 C 0.000000 12 H 1.073624 0.000000 13 H 1.072884 1.813106 0.000000 14 C 2.416948 3.382002 2.702268 0.000000 15 H 2.699808 3.756354 2.542387 1.072931 0.000000 16 H 3.386848 4.262372 3.760927 1.073540 1.815067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446427 -0.031100 0.317627 2 1 0 -1.777013 -0.046017 1.341838 3 6 0 -1.067254 -1.230901 -0.259897 4 1 0 -1.335223 -2.163615 0.199589 5 1 0 -0.890861 -1.276087 -1.317711 6 6 0 -1.144551 1.185693 -0.244253 7 1 0 -0.968602 1.267230 -1.298630 8 1 0 -1.420939 2.097459 0.250510 9 6 0 1.450135 0.030704 -0.316405 10 1 0 1.783606 0.026761 -1.339774 11 6 0 1.126813 -1.186218 0.259783 12 1 0 1.429620 -2.103339 -0.209116 13 1 0 0.960352 -1.245966 1.317989 14 6 0 1.082210 1.230260 0.242950 15 1 0 0.887133 1.295271 1.295993 16 1 0 1.326367 2.157674 -0.239521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5485686 3.5410261 2.2816677 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3238077556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.611885999 A.U. after 11 cycles Convg = 0.5040D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000606324 0.000408479 -0.000033502 2 1 -0.000157068 -0.000234503 0.000987731 3 6 0.007483463 0.007799201 -0.013991414 4 1 -0.000153616 0.000179122 -0.000605951 5 1 -0.000456425 0.000160714 0.000352904 6 6 0.004649423 0.005634905 -0.009299542 7 1 0.000202589 0.000028345 0.000155826 8 1 -0.000128468 -0.000311727 0.000461972 9 6 0.000379084 -0.000228046 0.001414535 10 1 0.000226503 0.000239617 -0.001210544 11 6 -0.007247955 -0.008900098 0.014111834 12 1 0.000105801 -0.000014961 0.000090247 13 1 -0.000009500 0.000117908 0.000138467 14 6 -0.005131409 -0.005021937 0.007850219 15 1 0.000674915 0.000068962 -0.000484680 16 1 0.000168988 0.000074019 0.000061900 ------------------------------------------------------------------- Cartesian Forces: Max 0.014111834 RMS 0.004339326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008467886 RMS 0.001339858 Search for a local minimum. Step number 10 out of a maximum of 100 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 8 9 10 DE= -1.84D-04 DEPred=-1.37D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 3.1298D+00 3.0454D-01 Trust test= 1.35D+00 RLast= 1.02D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01004 0.01772 0.02291 0.02444 0.03195 Eigenvalues --- 0.03539 0.03886 0.04426 0.04933 0.05191 Eigenvalues --- 0.05506 0.06345 0.06546 0.06752 0.07735 Eigenvalues --- 0.07796 0.08886 0.09912 0.10082 0.10242 Eigenvalues --- 0.12107 0.12614 0.13228 0.14156 0.14608 Eigenvalues --- 0.16024 0.29713 0.30637 0.31332 0.34652 Eigenvalues --- 0.37186 0.37230 0.37232 0.37233 0.37271 Eigenvalues --- 0.37453 0.38552 0.40033 0.44687 0.53465 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.44813387D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78752 -0.92244 0.13492 Iteration 1 RMS(Cart)= 0.00637175 RMS(Int)= 0.00004799 Iteration 2 RMS(Cart)= 0.00002800 RMS(Int)= 0.00003916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003916 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03400 -0.00016 0.00011 -0.00021 -0.00010 2.03390 R2 2.61632 -0.00014 -0.00029 -0.00088 -0.00117 2.61515 R3 2.59617 0.00081 0.00183 -0.00164 0.00028 2.59645 R4 5.39879 -0.00114 0.01731 0.00574 0.02301 5.42179 R5 2.02905 -0.00004 -0.00006 -0.00023 -0.00029 2.02876 R6 2.02838 0.00074 -0.00180 0.00099 -0.00085 2.02753 R7 4.26174 -0.00847 0.00000 0.00000 0.00001 4.26175 R8 4.85521 -0.00348 -0.00970 -0.00466 -0.01437 4.84084 R9 5.40824 -0.00167 0.01545 0.00622 0.02163 5.42987 R10 4.84285 -0.00369 -0.00270 0.00062 -0.00209 4.84077 R11 2.02590 0.00061 -0.00011 0.00059 0.00052 2.02642 R12 2.02871 0.00004 0.00084 -0.00043 0.00041 2.02911 R13 4.30833 -0.00531 0.00000 0.00000 0.00000 4.30834 R14 4.82236 -0.00200 0.00248 0.00552 0.00802 4.83038 R15 4.84878 -0.00202 -0.00429 -0.00216 -0.00649 4.84229 R16 2.03398 -0.00016 0.00010 -0.00017 -0.00007 2.03391 R17 2.61673 0.00089 0.00069 -0.00216 -0.00141 2.61532 R18 2.59600 -0.00001 0.00005 0.00075 0.00081 2.59682 R19 2.02886 0.00009 0.00060 -0.00022 0.00037 2.02923 R20 2.02746 0.00085 -0.00045 0.00032 -0.00011 2.02734 R21 2.02755 -0.00006 -0.00134 0.00065 -0.00076 2.02679 R22 2.02870 0.00000 -0.00004 -0.00002 -0.00006 2.02864 A1 2.05900 -0.00016 0.00034 0.00076 0.00115 2.06015 A2 2.05889 0.00043 -0.00084 0.00144 0.00065 2.05954 A3 1.50218 -0.00008 0.00600 0.00353 0.00949 1.51167 A4 2.13738 -0.00029 0.00053 -0.00144 -0.00092 2.13646 A5 1.89809 0.00059 -0.00100 -0.00084 -0.00180 1.89629 A6 2.10126 -0.00019 0.00301 -0.00418 -0.00118 2.10008 A7 2.08585 -0.00009 -0.00136 0.00348 0.00219 2.08803 A8 1.72455 -0.00051 0.00046 0.00138 0.00184 1.72640 A9 1.53582 -0.00089 0.00303 0.00138 0.00440 1.54022 A10 2.01106 -0.00024 0.00031 0.00086 0.00109 2.01215 A11 1.73291 -0.00027 -0.00415 -0.00164 -0.00578 1.72713 A12 1.49979 -0.00044 -0.00650 -0.00378 -0.01028 1.48951 A13 2.06610 0.00251 -0.00039 0.00047 0.00008 2.06618 A14 1.33913 -0.00181 -0.00019 -0.00264 -0.00285 1.33628 A15 2.10095 -0.00036 0.00135 -0.00160 -0.00023 2.10071 A16 2.10268 -0.00021 0.00160 -0.00175 -0.00025 2.10243 A17 1.71583 0.00023 0.00655 0.00077 0.00733 1.72316 A18 2.01631 -0.00001 -0.00636 0.00247 -0.00393 2.01238 A19 2.04844 0.00156 -0.00309 -0.00162 -0.00469 2.04375 A20 1.70759 -0.00006 0.00458 0.00299 0.00754 1.71513 A21 1.46091 -0.00017 0.00636 0.00292 0.00924 1.47015 A22 1.48981 -0.00017 0.00845 0.00535 0.01374 1.50355 A23 1.89874 0.00124 0.00085 0.00057 0.00147 1.90021 A24 2.05415 0.00070 -0.00044 0.00174 0.00136 2.05551 A25 2.06385 -0.00024 -0.00038 0.00010 -0.00027 2.06357 A26 2.13581 -0.00048 0.00156 -0.00080 0.00079 2.13660 A27 1.72004 0.00086 0.00638 0.00094 0.00731 1.72735 A28 1.72827 -0.00070 0.00083 0.00102 0.00184 1.73011 A29 1.49398 -0.00091 0.00060 -0.00143 -0.00085 1.49313 A30 2.07490 0.00261 -0.00579 -0.00277 -0.00858 2.06633 A31 2.09802 -0.00032 0.00120 -0.00156 -0.00036 2.09765 A32 2.08930 -0.00066 0.00246 -0.00018 0.00235 2.09165 A33 2.01192 -0.00001 -0.00474 0.00206 -0.00266 2.00926 A34 1.72896 -0.00107 -0.00243 -0.00090 -0.00334 1.72562 A35 1.71427 0.00019 -0.00139 0.00025 -0.00111 1.71316 A36 1.55281 -0.00129 -0.00177 -0.00293 -0.00471 1.54810 A37 2.03027 0.00187 0.00211 0.00340 0.00547 2.03574 A38 1.46994 0.00006 -0.00163 0.00042 -0.00122 1.46872 A39 2.09582 0.00015 -0.00044 0.00235 0.00200 2.09782 A40 2.10649 -0.00008 0.00234 -0.00364 -0.00129 2.10520 A41 2.01540 -0.00029 -0.00115 0.00057 -0.00064 2.01475 A42 1.35336 -0.00131 -0.00052 -0.00242 -0.00296 1.35040 D1 0.27492 -0.00054 -0.01423 -0.00849 -0.02272 0.25220 D2 2.96482 -0.00191 -0.00927 -0.00784 -0.01712 2.94770 D3 -1.57994 0.00017 -0.01052 -0.00602 -0.01657 -1.59651 D4 -1.19287 0.00047 -0.00816 -0.00531 -0.01349 -1.20636 D5 -3.12366 -0.00055 -0.01380 -0.00484 -0.01860 3.14092 D6 -0.43376 -0.00192 -0.00884 -0.00419 -0.01300 -0.44676 D7 1.30467 0.00017 -0.01008 -0.00237 -0.01245 1.29222 D8 1.69173 0.00047 -0.00772 -0.00166 -0.00937 1.68236 D9 1.94420 -0.00036 -0.00743 -0.00444 -0.01191 1.93229 D10 -1.64908 -0.00173 -0.00247 -0.00379 -0.00631 -1.65539 D11 0.08934 0.00035 -0.00371 -0.00197 -0.00576 0.08359 D12 0.47641 0.00065 -0.00135 -0.00126 -0.00267 0.47373 D13 -2.96548 0.00110 0.00576 0.00189 0.00765 -2.95783 D14 -0.21506 -0.00062 -0.00589 -0.00017 -0.00609 -0.22115 D15 1.60413 -0.00061 0.00424 0.00339 0.00763 1.61177 D16 0.43309 0.00119 0.00510 -0.00167 0.00346 0.43655 D17 -3.09968 -0.00054 -0.00655 -0.00373 -0.01028 -3.10996 D18 -1.28048 -0.00052 0.00359 -0.00017 0.00345 -1.27704 D19 3.13562 0.00024 0.00551 0.00224 0.00774 -3.13982 D20 1.07194 0.00038 0.00304 0.00030 0.00339 1.07534 D21 1.32692 0.00020 0.00045 0.00181 0.00227 1.32919 D22 -2.24392 -0.00109 0.00587 0.00111 0.00701 -2.23691 D23 -0.50701 -0.00037 -0.00252 -0.00288 -0.00531 -0.51231 D24 -0.97691 -0.00053 0.00553 0.00161 0.00717 -0.96973 D25 -3.11700 -0.00024 0.00225 0.00269 0.00492 -3.11208 D26 -3.12304 -0.00010 0.00340 0.00608 0.00955 -3.11349 D27 1.02005 0.00019 0.00011 0.00717 0.00730 1.02735 D28 3.10661 -0.00033 -0.00141 0.00317 0.00170 3.10831 D29 -1.11197 -0.00053 0.00117 0.00516 0.00633 -1.10564 D30 0.94701 0.00042 0.00014 0.00334 0.00345 0.95046 D31 3.09455 0.00009 0.00160 -0.00065 0.00087 3.09542 D32 3.08525 0.00024 0.00459 0.00250 0.00715 3.09239 D33 -1.05040 -0.00009 0.00606 -0.00150 0.00457 -1.04583 D34 -1.58581 0.00106 -0.00749 -0.00571 -0.01319 -1.59900 D35 0.25946 0.00068 -0.00200 -0.00438 -0.00635 0.25311 D36 2.95231 -0.00182 -0.00568 -0.00305 -0.00872 2.94359 D37 1.29299 0.00092 -0.00372 -0.00114 -0.00487 1.28812 D38 3.13827 0.00054 0.00177 0.00019 0.00196 3.14023 D39 -0.45207 -0.00196 -0.00190 0.00153 -0.00040 -0.45248 D40 -0.05739 -0.00028 -0.00163 -0.00272 -0.00429 -0.06168 D41 -0.45171 -0.00048 -0.00234 -0.00217 -0.00446 -0.45617 D42 1.64519 0.00096 -0.00113 0.00071 -0.00038 1.64481 D43 -1.89437 0.00022 0.00089 -0.00124 -0.00033 -1.89470 D44 1.59931 0.00012 0.00885 0.00406 0.01295 1.61226 D45 1.20500 -0.00008 0.00814 0.00461 0.01278 1.21777 D46 -2.98130 0.00135 0.00936 0.00748 0.01686 -2.96444 D47 -0.23767 0.00062 0.01138 0.00554 0.01691 -0.22076 D48 -1.27811 0.00013 0.00513 -0.00078 0.00437 -1.27374 D49 -1.67242 -0.00007 0.00442 -0.00022 0.00419 -1.66823 D50 0.42448 0.00137 0.00563 0.00265 0.00827 0.43275 D51 -3.11508 0.00063 0.00765 0.00071 0.00832 -3.10676 D52 0.52745 0.00040 -0.00085 -0.00162 -0.00259 0.52486 D53 -1.30991 0.00066 0.00020 -0.00178 -0.00167 -1.31158 D54 2.20977 0.00132 -0.00252 0.00102 -0.00154 2.20824 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.025142 0.001800 NO RMS Displacement 0.006366 0.001200 NO Predicted change in Energy=-5.320125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139950 -3.732619 1.768205 2 1 0 -0.879793 -3.529900 1.489939 3 6 0 0.839736 -2.745095 2.439181 4 1 0 0.319974 -1.911868 2.872933 5 1 0 1.787732 -2.976447 2.885206 6 6 0 0.761359 -4.816526 1.196517 7 1 0 1.709832 -5.154441 1.565462 8 1 0 0.190782 -5.549665 0.658083 9 6 0 2.397393 -2.782299 0.083983 10 1 0 3.418141 -2.972909 0.367117 11 6 0 1.758512 -1.700395 0.664226 12 1 0 2.327531 -0.951866 1.182893 13 1 0 0.813835 -1.368660 0.278885 14 6 0 1.714679 -3.766976 -0.588826 15 1 0 0.758873 -3.557140 -1.027830 16 1 0 2.236088 -4.610181 -1.000601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076292 0.000000 3 C 1.383875 2.115127 0.000000 4 H 2.137280 2.443388 1.073574 0.000000 5 H 2.129476 3.060845 1.072920 1.813227 0.000000 6 C 1.373984 2.105917 2.416854 3.382637 2.700185 7 H 2.127724 3.057940 2.706547 3.762375 2.547832 8 H 2.129933 2.432605 3.385124 4.260965 3.759226 9 C 2.972500 3.643565 2.823940 3.584908 2.873365 10 H 3.645098 4.476964 3.315648 4.123538 2.999836 11 C 2.822843 3.315049 2.255219 2.644334 2.561623 12 H 3.586180 4.126435 2.647162 2.794302 2.699663 13 H 2.874108 3.000998 2.561664 2.695934 3.213465 14 C 2.834881 3.332980 3.313397 4.167782 3.563589 15 H 2.869089 3.004185 3.561758 4.256231 4.087493 16 H 3.581926 4.132615 4.154569 5.094767 4.239057 6 7 8 9 10 6 C 0.000000 7 H 1.072337 0.000000 8 H 1.073761 1.813023 0.000000 9 C 2.837678 2.880031 3.585671 0.000000 10 H 3.338461 3.018847 4.140070 1.076301 0.000000 11 C 3.314803 3.570018 4.156284 1.383968 2.112328 12 H 4.169974 4.264921 5.097145 2.136111 2.437116 13 H 3.568275 4.097588 4.244148 2.131670 3.060034 14 C 2.279874 2.562429 2.656130 1.374176 2.108590 15 H 2.556126 3.190746 2.671177 2.126323 3.059233 16 H 2.654191 2.675415 2.795915 2.131547 2.438967 11 12 13 14 15 11 C 0.000000 12 H 1.073822 0.000000 13 H 1.072824 1.811691 0.000000 14 C 2.417192 3.382222 2.704878 0.000000 15 H 2.703670 3.759712 2.549504 1.072530 0.000000 16 H 3.386234 4.261370 3.763954 1.073508 1.814332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451737 0.006007 -0.314814 2 1 0 -1.795779 0.011785 -1.334621 3 6 0 -1.092315 1.213737 0.257300 4 1 0 -1.369615 2.139180 -0.210912 5 1 0 -0.918480 1.269069 1.314597 6 6 0 -1.119000 -1.202948 0.246922 7 1 0 -0.934772 -1.278673 1.300598 8 1 0 -1.389022 -2.121649 -0.238915 9 6 0 1.453496 -0.007037 0.313840 10 1 0 1.799672 0.000079 1.332926 11 6 0 1.103505 1.204262 -0.256800 12 1 0 1.392361 2.125802 0.212689 13 1 0 0.930356 1.266275 -1.313741 14 6 0 1.106805 -1.212907 -0.246553 15 1 0 0.914766 -1.283141 -1.299411 16 1 0 1.365984 -2.135414 0.237415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5517830 3.5334902 2.2776364 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2525440923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.611961745 A.U. after 13 cycles Convg = 0.3809D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455535 0.000522679 -0.000404367 2 1 0.000016820 0.000012297 0.000544778 3 6 0.007567784 0.008131027 -0.014004384 4 1 -0.000212934 0.000006957 -0.000023301 5 1 -0.000129961 0.000154434 0.000228153 6 6 0.004825933 0.004188825 -0.008957988 7 1 0.000129109 0.000297793 0.000137843 8 1 -0.000109445 0.000042742 0.000098544 9 6 0.000343232 -0.000233121 0.001000799 10 1 0.000002639 0.000001789 -0.000612733 11 6 -0.007375978 -0.007696933 0.013823659 12 1 0.000121353 -0.000176658 0.000152141 13 1 -0.000001820 -0.000081861 -0.000133817 14 6 -0.005229483 -0.005468045 0.008564529 15 1 0.000244952 0.000109289 -0.000186835 16 1 0.000263334 0.000188787 -0.000227023 ------------------------------------------------------------------- Cartesian Forces: Max 0.014004384 RMS 0.004279464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008414536 RMS 0.001340611 Search for a local minimum. Step number 11 out of a maximum of 100 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 8 9 10 11 DE= -7.57D-05 DEPred=-5.32D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 8.20D-02 DXNew= 3.1298D+00 2.4592D-01 Trust test= 1.42D+00 RLast= 8.20D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00938 0.01362 0.02124 0.02420 0.03194 Eigenvalues --- 0.03525 0.03915 0.04660 0.04935 0.05192 Eigenvalues --- 0.05527 0.06213 0.06489 0.06735 0.07785 Eigenvalues --- 0.07871 0.08871 0.09914 0.10107 0.10268 Eigenvalues --- 0.12274 0.12607 0.13219 0.13494 0.15096 Eigenvalues --- 0.16006 0.29732 0.30505 0.31297 0.34756 Eigenvalues --- 0.37228 0.37231 0.37232 0.37239 0.37282 Eigenvalues --- 0.37389 0.38582 0.39973 0.44826 0.54073 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.15461487D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42204 -0.50410 0.04801 0.03405 Iteration 1 RMS(Cart)= 0.00302570 RMS(Int)= 0.00001534 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00001356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001356 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03390 -0.00015 -0.00025 -0.00021 -0.00045 2.03344 R2 2.61515 0.00028 -0.00021 0.00037 0.00015 2.61530 R3 2.59645 0.00125 0.00032 0.00127 0.00161 2.59806 R4 5.42179 -0.00155 0.00375 0.00260 0.00635 5.42814 R5 2.02876 0.00010 -0.00006 0.00037 0.00030 2.02907 R6 2.02753 0.00087 -0.00029 -0.00019 -0.00047 2.02705 R7 4.26175 -0.00841 0.00000 0.00000 0.00000 4.26175 R8 4.84084 -0.00326 -0.00214 -0.00051 -0.00264 4.83821 R9 5.42987 -0.00186 0.00354 0.00393 0.00749 5.43736 R10 4.84077 -0.00354 -0.00303 0.00205 -0.00100 4.83977 R11 2.02642 0.00042 0.00027 -0.00020 0.00009 2.02651 R12 2.02911 -0.00002 0.00007 0.00000 0.00008 2.02919 R13 4.30834 -0.00550 0.00000 0.00000 -0.00001 4.30833 R14 4.83038 -0.00201 -0.00202 0.00592 0.00391 4.83429 R15 4.84229 -0.00206 -0.00191 -0.00007 -0.00198 4.84030 R16 2.03391 -0.00016 -0.00025 -0.00019 -0.00044 2.03347 R17 2.61532 0.00120 -0.00012 0.00030 0.00020 2.61552 R18 2.59682 0.00017 0.00029 0.00066 0.00095 2.59777 R19 2.02923 0.00001 0.00014 0.00001 0.00015 2.02938 R20 2.02734 0.00073 0.00010 -0.00012 -0.00003 2.02731 R21 2.02679 0.00021 -0.00053 -0.00009 -0.00064 2.02614 R22 2.02864 0.00007 0.00001 0.00024 0.00025 2.02889 A1 2.06015 -0.00030 0.00040 -0.00147 -0.00107 2.05908 A2 2.05954 0.00040 0.00120 0.00059 0.00180 2.06134 A3 1.51167 -0.00025 0.00537 0.00051 0.00587 1.51754 A4 2.13646 -0.00011 -0.00087 0.00130 0.00042 2.13689 A5 1.89629 0.00067 -0.00040 0.00015 -0.00024 1.89605 A6 2.10008 -0.00012 -0.00134 -0.00048 -0.00182 2.09826 A7 2.08803 -0.00009 0.00108 0.00054 0.00165 2.08968 A8 1.72640 -0.00052 0.00059 0.00020 0.00080 1.72720 A9 1.54022 -0.00096 0.00102 0.00096 0.00197 1.54220 A10 2.01215 -0.00033 0.00084 -0.00060 0.00023 2.01238 A11 1.72713 -0.00022 -0.00030 -0.00013 -0.00042 1.72671 A12 1.48951 -0.00026 -0.00140 -0.00103 -0.00245 1.48706 A13 2.06618 0.00250 -0.00152 0.00108 -0.00043 2.06575 A14 1.33628 -0.00186 0.00057 -0.00239 -0.00181 1.33447 A15 2.10071 -0.00062 -0.00073 -0.00109 -0.00181 2.09890 A16 2.10243 -0.00009 -0.00037 0.00045 0.00007 2.10250 A17 1.72316 -0.00005 0.00254 -0.00140 0.00116 1.72432 A18 2.01238 0.00022 -0.00045 0.00109 0.00062 2.01300 A19 2.04375 0.00175 -0.00103 -0.00048 -0.00149 2.04226 A20 1.71513 -0.00018 0.00250 0.00027 0.00277 1.71791 A21 1.47015 -0.00033 0.00266 0.00100 0.00365 1.47379 A22 1.50355 -0.00037 0.00647 0.00152 0.00798 1.51153 A23 1.90021 0.00128 0.00050 0.00121 0.00173 1.90193 A24 2.05551 0.00060 0.00136 0.00075 0.00211 2.05762 A25 2.06357 -0.00029 -0.00009 -0.00136 -0.00148 2.06209 A26 2.13660 -0.00035 -0.00012 0.00106 0.00095 2.13755 A27 1.72735 0.00062 0.00217 -0.00065 0.00152 1.72887 A28 1.73011 -0.00069 0.00072 -0.00055 0.00018 1.73029 A29 1.49313 -0.00093 -0.00016 -0.00167 -0.00183 1.49130 A30 2.06633 0.00276 -0.00109 -0.00067 -0.00175 2.06457 A31 2.09765 -0.00025 -0.00068 0.00018 -0.00049 2.09716 A32 2.09165 -0.00094 0.00012 -0.00043 -0.00029 2.09136 A33 2.00926 0.00024 -0.00023 0.00089 0.00066 2.00992 A34 1.72562 -0.00090 -0.00089 -0.00085 -0.00175 1.72387 A35 1.71316 0.00011 0.00122 0.00077 0.00199 1.71515 A36 1.54810 -0.00117 -0.00154 -0.00167 -0.00321 1.54489 A37 2.03574 0.00187 -0.00065 0.00340 0.00274 2.03847 A38 1.46872 0.00008 0.00112 0.00132 0.00242 1.47114 A39 2.09782 0.00005 0.00123 -0.00043 0.00082 2.09864 A40 2.10520 -0.00003 -0.00131 -0.00065 -0.00194 2.10326 A41 2.01475 -0.00029 0.00036 -0.00010 0.00023 2.01498 A42 1.35040 -0.00139 0.00104 -0.00226 -0.00122 1.34918 D1 0.25220 -0.00025 -0.00772 -0.00231 -0.01002 0.24217 D2 2.94770 -0.00172 -0.00602 -0.00381 -0.00983 2.93787 D3 -1.59651 0.00039 -0.00729 -0.00213 -0.00943 -1.60594 D4 -1.20636 0.00061 -0.00681 -0.00172 -0.00852 -1.21488 D5 3.14092 -0.00025 -0.00412 -0.00031 -0.00441 3.13651 D6 -0.44676 -0.00172 -0.00241 -0.00181 -0.00421 -0.45097 D7 1.29222 0.00039 -0.00368 -0.00013 -0.00382 1.28840 D8 1.68236 0.00061 -0.00320 0.00028 -0.00291 1.67946 D9 1.93229 -0.00029 -0.00134 -0.00220 -0.00354 1.92875 D10 -1.65539 -0.00176 0.00037 -0.00370 -0.00335 -1.65874 D11 0.08359 0.00035 -0.00090 -0.00202 -0.00295 0.08063 D12 0.47373 0.00057 -0.00042 -0.00161 -0.00204 0.47169 D13 -2.95783 0.00097 0.00491 -0.00054 0.00437 -2.95346 D14 -0.22115 -0.00037 0.00031 0.00101 0.00131 -0.21984 D15 1.61177 -0.00065 0.00485 0.00057 0.00542 1.61719 D16 0.43655 0.00107 0.00140 -0.00225 -0.00086 0.43569 D17 -3.10996 -0.00027 -0.00320 -0.00071 -0.00392 -3.11388 D18 -1.27704 -0.00056 0.00134 -0.00115 0.00019 -1.27684 D19 -3.13982 0.00015 0.00157 0.00168 0.00325 -3.13657 D20 1.07534 0.00049 -0.00072 0.00304 0.00234 1.07768 D21 1.32919 0.00009 0.00003 0.00021 0.00025 1.32944 D22 -2.23691 -0.00126 0.00109 -0.00121 -0.00010 -2.23701 D23 -0.51231 -0.00039 -0.00105 -0.00228 -0.00330 -0.51561 D24 -0.96973 -0.00046 0.00127 0.00271 0.00399 -0.96575 D25 -3.11208 -0.00018 0.00114 0.00288 0.00401 -3.10807 D26 -3.11349 -0.00012 0.00258 0.00320 0.00580 -3.10770 D27 1.02735 0.00015 0.00245 0.00336 0.00582 1.03317 D28 3.10831 -0.00028 0.00001 0.00260 0.00258 3.11088 D29 -1.10564 -0.00057 0.00222 0.00182 0.00405 -1.10159 D30 0.95046 0.00029 0.00099 0.00104 0.00203 0.95248 D31 3.09542 0.00003 -0.00024 0.00035 0.00007 3.09549 D32 3.09239 0.00013 0.00197 0.00121 0.00319 3.09558 D33 -1.04583 -0.00012 0.00073 0.00052 0.00123 -1.04460 D34 -1.59900 0.00114 -0.00657 -0.00151 -0.00808 -1.60708 D35 0.25311 0.00063 -0.00449 -0.00254 -0.00704 0.24607 D36 2.94359 -0.00168 -0.00648 -0.00071 -0.00719 2.93640 D37 1.28812 0.00096 -0.00130 0.00033 -0.00096 1.28716 D38 3.14023 0.00045 0.00078 -0.00070 0.00008 3.14030 D39 -0.45248 -0.00186 -0.00121 0.00113 -0.00007 -0.45255 D40 -0.06168 -0.00030 -0.00097 -0.00218 -0.00313 -0.06481 D41 -0.45617 -0.00044 -0.00094 -0.00174 -0.00267 -0.45883 D42 1.64481 0.00105 -0.00235 0.00110 -0.00125 1.64356 D43 -1.89470 0.00017 -0.00142 -0.00235 -0.00377 -1.89847 D44 1.61226 -0.00013 0.00707 -0.00020 0.00688 1.61914 D45 1.21777 -0.00027 0.00709 0.00024 0.00734 1.22512 D46 -2.96444 0.00122 0.00569 0.00308 0.00876 -2.95568 D47 -0.22076 0.00034 0.00661 -0.00036 0.00624 -0.21453 D48 -1.27374 -0.00007 0.00158 -0.00234 -0.00075 -1.27449 D49 -1.66823 -0.00021 0.00161 -0.00190 -0.00029 -1.66852 D50 0.43275 0.00128 0.00020 0.00094 0.00113 0.43388 D51 -3.10676 0.00040 0.00113 -0.00251 -0.00139 -3.10816 D52 0.52486 0.00046 -0.00083 -0.00077 -0.00165 0.52321 D53 -1.31158 0.00062 0.00087 -0.00076 0.00007 -1.31150 D54 2.20824 0.00140 0.00035 0.00263 0.00296 2.21120 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.013001 0.001800 NO RMS Displacement 0.003025 0.001200 NO Predicted change in Energy=-1.153269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138990 -3.732920 1.768548 2 1 0 -0.882614 -3.533068 1.496020 3 6 0 0.837267 -2.744180 2.439471 4 1 0 0.314778 -1.910578 2.869611 5 1 0 1.784015 -2.973108 2.888783 6 6 0 0.762047 -4.816379 1.195756 7 1 0 1.711688 -5.151060 1.564775 8 1 0 0.191803 -5.552187 0.660535 9 6 0 2.397648 -2.783589 0.084046 10 1 0 3.420044 -2.974233 0.360237 11 6 0 1.760786 -1.701247 0.665938 12 1 0 2.331745 -0.954649 1.185415 13 1 0 0.816707 -1.367449 0.280961 14 6 0 1.713908 -3.767066 -0.590501 15 1 0 0.759183 -3.556311 -1.030583 16 1 0 2.236630 -4.608961 -1.003637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076052 0.000000 3 C 1.383956 2.114340 0.000000 4 H 2.136392 2.439871 1.073735 0.000000 5 H 2.130340 3.060106 1.072670 1.813283 0.000000 6 C 1.374836 2.107595 2.417953 3.383123 2.703407 7 H 2.127444 3.058271 2.706063 3.762270 2.549843 8 H 2.130777 2.435004 3.386169 4.261039 3.761897 9 C 2.973265 3.649042 2.825662 3.586066 2.877327 10 H 3.650240 4.484993 3.323684 4.131706 3.011667 11 C 2.823768 3.321471 2.255220 2.644038 2.561096 12 H 3.587061 4.132412 2.647365 2.796154 2.697341 13 H 2.875355 3.008981 2.560269 2.692217 3.211629 14 C 2.836660 3.339199 3.315950 4.168512 3.569412 15 H 2.872449 3.013264 3.564678 4.256459 4.092901 16 H 3.585045 4.139507 4.158199 5.096748 4.246388 6 7 8 9 10 6 C 0.000000 7 H 1.072382 0.000000 8 H 1.073802 1.813450 0.000000 9 C 2.836075 2.875416 3.586533 0.000000 10 H 3.340140 3.017941 4.142168 1.076066 0.000000 11 C 3.313945 3.565323 4.158302 1.384072 2.113547 12 H 4.168575 4.258902 5.098255 2.135973 2.438039 13 H 3.568607 4.094494 4.248130 2.131573 3.060295 14 C 2.279871 2.561378 2.658675 1.374679 2.107934 15 H 2.558195 3.191610 2.676812 2.126985 3.058329 16 H 2.656077 2.676972 2.800083 2.130954 2.435766 11 12 13 14 15 11 C 0.000000 12 H 1.073899 0.000000 13 H 1.072807 1.812121 0.000000 14 C 2.418356 3.383089 2.706026 0.000000 15 H 2.706040 3.761947 2.552366 1.072189 0.000000 16 H 3.386548 4.260868 3.764807 1.073642 1.814290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452845 -0.001936 -0.313952 2 1 0 -1.804061 0.002104 -1.331065 3 6 0 -1.099854 1.208888 0.255819 4 1 0 -1.381607 2.131047 -0.216565 5 1 0 -0.927422 1.269245 1.312817 6 6 0 -1.111107 -1.209027 0.248471 7 1 0 -0.923575 -1.280572 1.301901 8 1 0 -1.379657 -2.129956 -0.234047 9 6 0 1.453521 0.000026 0.313216 10 1 0 1.806349 0.005781 1.329778 11 6 0 1.096707 1.210500 -0.255195 12 1 0 1.380834 2.132562 0.216327 13 1 0 0.923195 1.273198 -1.312019 14 6 0 1.113923 -1.207785 -0.248572 15 1 0 0.923075 -1.279145 -1.301223 16 1 0 1.380796 -2.128263 0.235377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5497320 3.5315859 2.2757648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1960943120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.611978075 A.U. after 11 cycles Convg = 0.4565D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041941 0.000059126 -0.000202188 2 1 -0.000017666 0.000019912 0.000091299 3 6 0.007254092 0.008043856 -0.014094513 4 1 -0.000090545 -0.000089497 0.000085580 5 1 0.000059365 0.000109233 0.000140620 6 6 0.004586431 0.004781980 -0.008563210 7 1 0.000090859 0.000203218 0.000022684 8 1 -0.000055744 0.000107691 0.000047644 9 6 0.000100405 -0.000012742 0.000321958 10 1 0.000015596 -0.000023193 -0.000099197 11 6 -0.007161495 -0.007921370 0.013568142 12 1 0.000048105 -0.000163872 0.000087215 13 1 -0.000011586 -0.000074851 -0.000057776 14 6 -0.004840038 -0.005334809 0.008987904 15 1 -0.000057262 0.000105796 -0.000113759 16 1 0.000121422 0.000189521 -0.000222402 ------------------------------------------------------------------- Cartesian Forces: Max 0.014094513 RMS 0.004243841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008299881 RMS 0.001324011 Search for a local minimum. Step number 12 out of a maximum of 100 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 8 9 10 11 12 DE= -1.63D-05 DEPred=-1.15D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 3.82D-02 DXNew= 3.1298D+00 1.1445D-01 Trust test= 1.42D+00 RLast= 3.82D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00841 0.01222 0.02105 0.02479 0.03202 Eigenvalues --- 0.03520 0.03935 0.04575 0.04932 0.05343 Eigenvalues --- 0.05429 0.05899 0.06436 0.06730 0.07721 Eigenvalues --- 0.07841 0.08814 0.09909 0.10089 0.10218 Eigenvalues --- 0.11831 0.12584 0.12748 0.13239 0.14865 Eigenvalues --- 0.16005 0.29749 0.30883 0.31290 0.35242 Eigenvalues --- 0.37102 0.37230 0.37231 0.37234 0.37387 Eigenvalues --- 0.37454 0.38592 0.39915 0.44866 0.53767 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.69739400D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48731 -0.41990 -0.28917 0.26962 -0.04785 Iteration 1 RMS(Cart)= 0.00155803 RMS(Int)= 0.00001501 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00001489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001489 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03344 0.00000 -0.00022 0.00016 -0.00006 2.03338 R2 2.61530 0.00009 0.00002 -0.00015 -0.00012 2.61518 R3 2.59806 0.00065 0.00021 -0.00009 0.00008 2.59814 R4 5.42814 -0.00172 0.00062 -0.00091 -0.00027 5.42787 R5 2.02907 0.00001 0.00014 -0.00002 0.00012 2.02918 R6 2.02705 0.00094 0.00024 -0.00005 0.00021 2.02726 R7 4.26175 -0.00830 0.00000 0.00000 0.00000 4.26174 R8 4.83821 -0.00324 -0.00012 -0.00038 -0.00050 4.83771 R9 5.43736 -0.00195 0.00157 0.00052 0.00210 5.43946 R10 4.83977 -0.00348 0.00063 -0.00074 -0.00010 4.83967 R11 2.02651 0.00041 0.00010 -0.00006 0.00002 2.02653 R12 2.02919 -0.00007 -0.00017 -0.00005 -0.00022 2.02897 R13 4.30833 -0.00550 0.00000 0.00000 0.00000 4.30833 R14 4.83429 -0.00202 0.00280 0.00066 0.00345 4.83774 R15 4.84030 -0.00211 -0.00028 -0.00093 -0.00119 4.83912 R16 2.03347 -0.00001 -0.00021 0.00013 -0.00007 2.03340 R17 2.61552 0.00090 -0.00031 -0.00004 -0.00037 2.61515 R18 2.59777 -0.00010 0.00051 -0.00024 0.00027 2.59804 R19 2.02938 -0.00005 -0.00008 -0.00006 -0.00014 2.02923 R20 2.02731 0.00071 0.00008 -0.00005 0.00003 2.02734 R21 2.02614 0.00040 0.00009 0.00016 0.00027 2.02642 R22 2.02889 0.00000 0.00012 -0.00007 0.00006 2.02894 A1 2.05908 -0.00017 -0.00053 0.00012 -0.00043 2.05865 A2 2.06134 0.00026 0.00098 -0.00001 0.00095 2.06229 A3 1.51754 -0.00044 0.00140 0.00002 0.00144 1.51897 A4 2.13689 -0.00011 0.00008 -0.00005 0.00003 2.13692 A5 1.89605 0.00067 -0.00001 -0.00042 -0.00044 1.89561 A6 2.09826 -0.00008 -0.00171 0.00021 -0.00149 2.09676 A7 2.08968 -0.00008 0.00133 0.00001 0.00132 2.09100 A8 1.72720 -0.00054 0.00041 0.00034 0.00074 1.72794 A9 1.54220 -0.00095 0.00051 0.00070 0.00121 1.54341 A10 2.01238 -0.00038 0.00001 -0.00050 -0.00046 2.01192 A11 1.72671 -0.00018 0.00022 0.00068 0.00090 1.72760 A12 1.48706 -0.00023 -0.00052 0.00042 -0.00009 1.48697 A13 2.06575 0.00245 0.00023 -0.00042 -0.00021 2.06554 A14 1.33447 -0.00186 -0.00138 0.00001 -0.00137 1.33310 A15 2.09890 -0.00047 -0.00118 0.00029 -0.00089 2.09801 A16 2.10250 -0.00013 -0.00041 0.00007 -0.00030 2.10220 A17 1.72432 0.00001 -0.00081 -0.00010 -0.00092 1.72340 A18 2.01300 0.00012 0.00171 -0.00017 0.00155 2.01455 A19 2.04226 0.00176 -0.00030 -0.00045 -0.00077 2.04149 A20 1.71791 -0.00024 0.00061 0.00011 0.00073 1.71864 A21 1.47379 -0.00044 0.00073 0.00064 0.00138 1.47518 A22 1.51153 -0.00055 0.00212 0.00048 0.00262 1.51415 A23 1.90193 0.00123 0.00070 0.00000 0.00068 1.90262 A24 2.05762 0.00046 0.00109 0.00008 0.00114 2.05877 A25 2.06209 -0.00012 -0.00063 0.00022 -0.00041 2.06168 A26 2.13755 -0.00039 0.00014 -0.00028 -0.00016 2.13739 A27 1.72887 0.00063 -0.00051 0.00025 -0.00026 1.72861 A28 1.73029 -0.00068 -0.00003 -0.00040 -0.00042 1.72986 A29 1.49130 -0.00094 -0.00117 -0.00069 -0.00185 1.48945 A30 2.06457 0.00272 -0.00020 -0.00018 -0.00038 2.06419 A31 2.09716 -0.00026 -0.00052 0.00004 -0.00048 2.09668 A32 2.09136 -0.00085 -0.00055 0.00022 -0.00035 2.09101 A33 2.00992 0.00018 0.00140 -0.00013 0.00126 2.01118 A34 1.72387 -0.00089 -0.00045 -0.00011 -0.00056 1.72331 A35 1.71515 0.00012 0.00097 0.00105 0.00201 1.71715 A36 1.54489 -0.00111 -0.00143 -0.00049 -0.00192 1.54297 A37 2.03847 0.00182 0.00167 0.00048 0.00216 2.04064 A38 1.47114 0.00005 0.00126 0.00141 0.00267 1.47381 A39 2.09864 0.00009 0.00059 -0.00038 0.00017 2.09881 A40 2.10326 0.00001 -0.00159 0.00020 -0.00139 2.10187 A41 2.01498 -0.00037 0.00029 -0.00031 0.00000 2.01498 A42 1.34918 -0.00144 -0.00110 0.00027 -0.00083 1.34836 D1 0.24217 -0.00012 -0.00249 0.00017 -0.00232 0.23986 D2 2.93787 -0.00157 -0.00338 -0.00067 -0.00405 2.93383 D3 -1.60594 0.00047 -0.00247 -0.00093 -0.00338 -1.60932 D4 -1.21488 0.00071 -0.00236 -0.00071 -0.00307 -1.21795 D5 3.13651 -0.00021 0.00001 0.00043 0.00043 3.13694 D6 -0.45097 -0.00167 -0.00088 -0.00041 -0.00130 -0.45227 D7 1.28840 0.00038 0.00003 -0.00067 -0.00064 1.28776 D8 1.67946 0.00061 0.00014 -0.00045 -0.00032 1.67914 D9 1.92875 -0.00033 -0.00103 0.00000 -0.00102 1.92773 D10 -1.65874 -0.00178 -0.00193 -0.00084 -0.00275 -1.66149 D11 0.08063 0.00026 -0.00101 -0.00110 -0.00209 0.07855 D12 0.47169 0.00050 -0.00091 -0.00088 -0.00177 0.46992 D13 -2.95346 0.00096 0.00056 -0.00041 0.00015 -2.95331 D14 -0.21984 -0.00038 0.00142 0.00009 0.00153 -0.21831 D15 1.61719 -0.00071 0.00154 0.00017 0.00171 1.61890 D16 0.43569 0.00111 -0.00172 -0.00069 -0.00241 0.43328 D17 -3.11388 -0.00023 -0.00085 -0.00019 -0.00104 -3.11492 D18 -1.27684 -0.00056 -0.00074 -0.00011 -0.00086 -1.27770 D19 -3.13657 0.00021 0.00078 0.00143 0.00221 -3.13436 D20 1.07768 0.00047 0.00089 0.00134 0.00221 1.07989 D21 1.32944 0.00009 0.00033 0.00005 0.00038 1.32982 D22 -2.23701 -0.00122 -0.00097 -0.00058 -0.00156 -2.23856 D23 -0.51561 -0.00038 -0.00145 -0.00060 -0.00207 -0.51768 D24 -0.96575 -0.00048 0.00111 0.00084 0.00194 -0.96381 D25 -3.10807 -0.00019 0.00179 0.00083 0.00264 -3.10543 D26 -3.10770 -0.00019 0.00273 0.00032 0.00304 -3.10466 D27 1.03317 0.00010 0.00342 0.00032 0.00374 1.03690 D28 3.11088 -0.00036 0.00195 0.00066 0.00262 3.11350 D29 -1.10159 -0.00054 0.00214 0.00107 0.00321 -1.09838 D30 0.95248 0.00030 0.00127 0.00109 0.00237 0.95485 D31 3.09549 0.00010 -0.00027 0.00156 0.00132 3.09681 D32 3.09558 0.00010 0.00086 0.00117 0.00200 3.09759 D33 -1.04460 -0.00010 -0.00068 0.00164 0.00095 -1.04365 D34 -1.60708 0.00121 -0.00235 -0.00046 -0.00282 -1.60990 D35 0.24607 0.00071 -0.00288 -0.00076 -0.00366 0.24242 D36 2.93640 -0.00158 -0.00180 -0.00044 -0.00224 2.93417 D37 1.28716 0.00094 0.00017 -0.00035 -0.00017 1.28699 D38 3.14030 0.00044 -0.00036 -0.00065 -0.00100 3.13930 D39 -0.45255 -0.00185 0.00073 -0.00033 0.00041 -0.45214 D40 -0.06481 -0.00021 -0.00149 -0.00104 -0.00256 -0.06738 D41 -0.45883 -0.00038 -0.00108 -0.00096 -0.00206 -0.46089 D42 1.64356 0.00109 0.00015 -0.00082 -0.00068 1.64288 D43 -1.89847 0.00022 -0.00187 -0.00229 -0.00417 -1.90264 D44 1.61914 -0.00021 0.00121 -0.00037 0.00083 1.61996 D45 1.22512 -0.00038 0.00162 -0.00029 0.00133 1.22644 D46 -2.95568 0.00109 0.00286 -0.00015 0.00271 -2.95297 D47 -0.21453 0.00022 0.00084 -0.00162 -0.00078 -0.21531 D48 -1.27449 -0.00002 -0.00157 -0.00046 -0.00204 -1.27653 D49 -1.66852 -0.00019 -0.00116 -0.00038 -0.00154 -1.67005 D50 0.43388 0.00128 0.00008 -0.00024 -0.00016 0.43372 D51 -3.10816 0.00042 -0.00195 -0.00171 -0.00365 -3.11180 D52 0.52321 0.00044 -0.00077 -0.00082 -0.00155 0.52166 D53 -1.31150 0.00053 -0.00046 -0.00027 -0.00069 -1.31220 D54 2.21120 0.00128 0.00190 0.00102 0.00294 2.21414 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.005751 0.001800 NO RMS Displacement 0.001558 0.001200 NO Predicted change in Energy=-2.652728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138878 -3.733322 1.768126 2 1 0 -0.883413 -3.534695 1.497418 3 6 0 0.836304 -2.743873 2.438760 4 1 0 0.311735 -1.911004 2.867938 5 1 0 1.782566 -2.971059 2.890239 6 6 0 0.762727 -4.816898 1.196317 7 1 0 1.713365 -5.148870 1.565244 8 1 0 0.192753 -5.553548 0.662203 9 6 0 2.397675 -2.784383 0.084494 10 1 0 3.420451 -2.975974 0.358467 11 6 0 1.762140 -1.701396 0.666170 12 1 0 2.334193 -0.956453 1.186663 13 1 0 0.818510 -1.366739 0.280793 14 6 0 1.712620 -3.766817 -0.590532 15 1 0 0.758174 -3.554730 -1.030930 16 1 0 2.235947 -4.607226 -1.005998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076017 0.000000 3 C 1.383894 2.113989 0.000000 4 H 2.135488 2.437842 1.073796 0.000000 5 H 2.131172 3.060241 1.072780 1.813162 0.000000 6 C 1.374879 2.108194 2.417956 3.382592 2.704915 7 H 2.126957 3.058335 2.704861 3.761031 2.550149 8 H 2.130538 2.435464 3.385939 4.259994 3.763096 9 C 2.972754 3.650323 2.825259 3.586293 2.878439 10 H 3.650950 4.486939 3.325553 4.134697 3.015387 11 C 2.824537 3.324291 2.255218 2.644881 2.561043 12 H 3.587271 4.134839 2.646940 2.797891 2.695385 13 H 2.876590 3.012764 2.560007 2.691907 3.211301 14 C 2.835675 3.339581 3.315260 4.167438 3.571258 15 H 2.872305 3.014590 3.564034 4.254682 4.094584 16 H 3.585689 4.140992 4.159019 5.097017 4.250089 6 7 8 9 10 6 C 0.000000 7 H 1.072392 0.000000 8 H 1.073686 1.814251 0.000000 9 C 2.835547 2.872577 3.586600 0.000000 10 H 3.339834 3.015282 4.141759 1.076029 0.000000 11 C 3.314550 3.563115 4.159575 1.383876 2.114055 12 H 4.168050 4.255010 5.098442 2.135447 2.438100 13 H 3.569999 4.093299 4.250460 2.131200 3.060355 14 C 2.279868 2.560750 2.659276 1.374822 2.107775 15 H 2.560023 3.192772 2.679864 2.127339 3.058284 16 H 2.657918 2.679133 2.802330 2.130278 2.434296 11 12 13 14 15 11 C 0.000000 12 H 1.073824 0.000000 13 H 1.072823 1.812796 0.000000 14 C 2.418205 3.382738 2.705368 0.000000 15 H 2.706094 3.761994 2.551777 1.072333 0.000000 16 H 3.385925 4.259760 3.763737 1.073671 1.814436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452760 -0.001844 0.313873 2 1 0 1.806324 0.002121 1.330136 3 6 0 1.099225 1.209325 -0.254673 4 1 0 1.381597 2.130376 0.219635 5 1 0 0.927664 1.272301 -1.311772 6 6 0 1.111629 -1.208594 -0.249754 7 1 0 0.922180 -1.277827 -1.303006 8 1 0 1.381562 -2.129601 0.231581 9 6 0 -1.453055 -0.000842 -0.313427 10 1 0 -1.807460 0.002914 -1.329411 11 6 0 -1.097812 1.210199 0.254285 12 1 0 -1.381691 2.131324 -0.219041 13 1 0 -0.925013 1.273417 1.311211 14 6 0 -1.112829 -1.207956 0.249829 15 1 0 -0.922671 -1.278346 1.302817 16 1 0 -1.381998 -2.128413 -0.232951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5501860 3.5314799 2.2758851 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1977142207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.611982375 A.U. after 14 cycles Convg = 0.6214D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025806 -0.000041397 0.000057473 2 1 0.000008611 -0.000001370 -0.000058328 3 6 0.007132453 0.008119928 -0.013864834 4 1 0.000001879 -0.000033149 0.000076253 5 1 -0.000003696 0.000053030 -0.000002664 6 6 0.004592013 0.005098218 -0.008652823 7 1 0.000016610 0.000057241 -0.000026032 8 1 0.000002440 -0.000013384 0.000021437 9 6 0.000033224 -0.000019891 -0.000036721 10 1 -0.000010231 -0.000005174 0.000054291 11 6 -0.007152220 -0.008031553 0.013643051 12 1 -0.000011406 -0.000034528 0.000060095 13 1 0.000029142 -0.000010305 0.000013200 14 6 -0.004657261 -0.005257947 0.008847658 15 1 -0.000007228 0.000049051 0.000023343 16 1 -0.000000135 0.000071230 -0.000155399 ------------------------------------------------------------------- Cartesian Forces: Max 0.013864834 RMS 0.004233956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008256923 RMS 0.001319026 Search for a local minimum. Step number 13 out of a maximum of 100 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 8 9 10 11 12 13 DE= -4.30D-06 DEPred=-2.65D-06 R= 1.62D+00 SS= 1.41D+00 RLast= 1.81D-02 DXNew= 3.1298D+00 5.4256D-02 Trust test= 1.62D+00 RLast= 1.81D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00747 0.01236 0.02051 0.02363 0.03046 Eigenvalues --- 0.03425 0.03811 0.04270 0.04892 0.04968 Eigenvalues --- 0.05486 0.05912 0.06424 0.06735 0.07681 Eigenvalues --- 0.07884 0.08696 0.09964 0.10114 0.10240 Eigenvalues --- 0.12195 0.12624 0.12941 0.13357 0.14596 Eigenvalues --- 0.16010 0.29732 0.30814 0.31288 0.35283 Eigenvalues --- 0.37134 0.37230 0.37231 0.37234 0.37406 Eigenvalues --- 0.37469 0.38594 0.39967 0.45297 0.54133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.70991272D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52375 -0.56794 -0.02517 0.11725 -0.04788 Iteration 1 RMS(Cart)= 0.00101056 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000195 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03338 0.00001 0.00003 -0.00004 0.00000 2.03337 R2 2.61518 0.00013 -0.00005 0.00003 -0.00001 2.61517 R3 2.59814 0.00065 0.00000 0.00000 0.00000 2.59814 R4 5.42787 -0.00169 -0.00026 -0.00110 -0.00136 5.42651 R5 2.02918 0.00000 0.00005 0.00000 0.00005 2.02923 R6 2.02726 0.00084 0.00010 -0.00009 0.00001 2.02727 R7 4.26174 -0.00826 0.00000 0.00000 0.00000 4.26174 R8 4.83771 -0.00324 -0.00023 -0.00003 -0.00027 4.83745 R9 5.43946 -0.00191 0.00089 -0.00005 0.00084 5.44030 R10 4.83967 -0.00350 0.00039 -0.00107 -0.00068 4.83899 R11 2.02653 0.00036 -0.00004 0.00001 -0.00004 2.02649 R12 2.02897 0.00000 -0.00009 0.00004 -0.00005 2.02892 R13 4.30833 -0.00551 0.00000 0.00000 0.00000 4.30833 R14 4.83774 -0.00209 0.00211 -0.00054 0.00157 4.83931 R15 4.83912 -0.00210 -0.00041 -0.00041 -0.00082 4.83829 R16 2.03340 0.00001 0.00003 -0.00004 -0.00001 2.03339 R17 2.61515 0.00100 -0.00016 0.00015 -0.00001 2.61514 R18 2.59804 -0.00012 0.00006 0.00008 0.00013 2.59817 R19 2.02923 0.00000 -0.00008 0.00005 -0.00003 2.02921 R20 2.02734 0.00066 -0.00002 -0.00002 -0.00004 2.02731 R21 2.02642 0.00032 0.00020 -0.00013 0.00007 2.02648 R22 2.02894 0.00000 0.00001 0.00002 0.00004 2.02898 A1 2.05865 -0.00015 -0.00023 0.00020 -0.00002 2.05863 A2 2.06229 0.00017 0.00018 -0.00011 0.00007 2.06236 A3 1.51897 -0.00048 -0.00014 -0.00003 -0.00016 1.51881 A4 2.13692 -0.00006 0.00017 -0.00010 0.00007 2.13699 A5 1.89561 0.00070 -0.00020 -0.00024 -0.00045 1.89516 A6 2.09676 0.00002 -0.00035 0.00011 -0.00024 2.09653 A7 2.09100 -0.00016 0.00038 -0.00012 0.00026 2.09126 A8 1.72794 -0.00057 0.00028 0.00028 0.00055 1.72849 A9 1.54341 -0.00093 0.00052 0.00050 0.00102 1.54443 A10 2.01192 -0.00037 -0.00038 -0.00011 -0.00049 2.01143 A11 1.72760 -0.00020 0.00035 0.00054 0.00089 1.72849 A12 1.48697 -0.00026 0.00000 0.00040 0.00040 1.48738 A13 2.06554 0.00243 0.00015 -0.00060 -0.00045 2.06509 A14 1.33310 -0.00182 -0.00075 0.00034 -0.00041 1.33269 A15 2.09801 -0.00038 -0.00020 0.00006 -0.00014 2.09787 A16 2.10220 -0.00009 -0.00003 0.00009 0.00005 2.10225 A17 1.72340 0.00005 -0.00067 0.00012 -0.00055 1.72285 A18 2.01455 -0.00002 0.00058 -0.00016 0.00042 2.01497 A19 2.04149 0.00176 -0.00031 -0.00014 -0.00046 2.04103 A20 1.71864 -0.00027 0.00005 0.00011 0.00016 1.71880 A21 1.47518 -0.00045 0.00041 0.00049 0.00089 1.47607 A22 1.51415 -0.00059 0.00032 0.00031 0.00063 1.51479 A23 1.90262 0.00123 0.00024 -0.00002 0.00021 1.90283 A24 2.05877 0.00038 0.00026 -0.00007 0.00019 2.05896 A25 2.06168 -0.00010 -0.00015 0.00019 0.00004 2.06172 A26 2.13739 -0.00034 -0.00003 -0.00013 -0.00016 2.13723 A27 1.72861 0.00064 -0.00028 0.00027 -0.00002 1.72859 A28 1.72986 -0.00068 -0.00031 -0.00021 -0.00052 1.72934 A29 1.48945 -0.00090 -0.00084 -0.00036 -0.00119 1.48826 A30 2.06419 0.00269 -0.00021 0.00006 -0.00015 2.06403 A31 2.09668 -0.00021 -0.00006 0.00009 0.00003 2.09671 A32 2.09101 -0.00079 -0.00008 0.00000 -0.00008 2.09094 A33 2.01118 0.00007 0.00046 -0.00011 0.00034 2.01153 A34 1.72331 -0.00091 -0.00018 -0.00012 -0.00030 1.72301 A35 1.71715 0.00007 0.00069 0.00064 0.00133 1.71848 A36 1.54297 -0.00107 -0.00069 -0.00038 -0.00106 1.54191 A37 2.04064 0.00179 0.00123 -0.00016 0.00107 2.04170 A38 1.47381 -0.00001 0.00103 0.00096 0.00199 1.47580 A39 2.09881 0.00005 -0.00017 -0.00022 -0.00039 2.09843 A40 2.10187 0.00011 -0.00032 0.00031 -0.00002 2.10185 A41 2.01498 -0.00041 -0.00012 -0.00020 -0.00032 2.01466 A42 1.34836 -0.00141 -0.00059 0.00064 0.00006 1.34842 D1 0.23986 -0.00010 -0.00012 0.00029 0.00017 0.24003 D2 2.93383 -0.00150 -0.00110 -0.00003 -0.00113 2.93270 D3 -1.60932 0.00050 -0.00061 -0.00057 -0.00118 -1.61050 D4 -1.21795 0.00075 -0.00046 -0.00046 -0.00092 -1.21887 D5 3.13694 -0.00025 0.00048 0.00025 0.00073 3.13768 D6 -0.45227 -0.00165 -0.00050 -0.00007 -0.00057 -0.45284 D7 1.28776 0.00035 0.00000 -0.00061 -0.00062 1.28714 D8 1.67914 0.00060 0.00015 -0.00050 -0.00035 1.67878 D9 1.92773 -0.00034 -0.00050 0.00020 -0.00030 1.92743 D10 -1.66149 -0.00174 -0.00148 -0.00012 -0.00160 -1.66308 D11 0.07855 0.00026 -0.00098 -0.00066 -0.00165 0.07690 D12 0.46992 0.00051 -0.00083 -0.00055 -0.00138 0.46854 D13 -2.95331 0.00099 -0.00068 -0.00016 -0.00085 -2.95415 D14 -0.21831 -0.00041 0.00042 -0.00022 0.00020 -0.21812 D15 1.61890 -0.00074 0.00003 0.00002 0.00005 1.61895 D16 0.43328 0.00118 -0.00124 -0.00016 -0.00140 0.43188 D17 -3.11492 -0.00022 -0.00013 -0.00022 -0.00036 -3.11527 D18 -1.27770 -0.00055 -0.00052 0.00002 -0.00050 -1.27820 D19 -3.13436 0.00027 0.00100 0.00086 0.00186 -3.13249 D20 1.07989 0.00051 0.00132 0.00069 0.00200 1.08189 D21 1.32982 0.00004 0.00021 -0.00011 0.00010 1.32992 D22 -2.23856 -0.00120 -0.00073 -0.00037 -0.00109 -2.23966 D23 -0.51768 -0.00040 -0.00088 -0.00025 -0.00114 -0.51882 D24 -0.96381 -0.00042 0.00088 0.00061 0.00149 -0.96232 D25 -3.10543 -0.00019 0.00112 0.00050 0.00162 -3.10381 D26 -3.10466 -0.00021 0.00106 0.00026 0.00132 -3.10334 D27 1.03690 0.00002 0.00131 0.00015 0.00145 1.03836 D28 3.11350 -0.00044 0.00120 0.00030 0.00150 3.11501 D29 -1.09838 -0.00061 0.00119 0.00061 0.00180 -1.09658 D30 0.95485 0.00025 0.00100 0.00069 0.00168 0.95654 D31 3.09681 0.00013 0.00080 0.00115 0.00195 3.09876 D32 3.09759 0.00009 0.00079 0.00084 0.00163 3.09922 D33 -1.04365 -0.00003 0.00059 0.00131 0.00190 -1.04174 D34 -1.60990 0.00124 -0.00036 -0.00034 -0.00070 -1.61060 D35 0.24242 0.00076 -0.00094 -0.00039 -0.00133 0.24109 D36 2.93417 -0.00156 -0.00002 -0.00049 -0.00050 2.93366 D37 1.28699 0.00093 0.00000 -0.00036 -0.00036 1.28662 D38 3.13930 0.00045 -0.00058 -0.00041 -0.00099 3.13831 D39 -0.45214 -0.00187 0.00034 -0.00051 -0.00017 -0.45231 D40 -0.06738 -0.00020 -0.00112 -0.00061 -0.00173 -0.06911 D41 -0.46089 -0.00039 -0.00091 -0.00054 -0.00145 -0.46235 D42 1.64288 0.00107 0.00005 -0.00105 -0.00100 1.64188 D43 -1.90264 0.00027 -0.00174 -0.00140 -0.00313 -1.90578 D44 1.61996 -0.00024 -0.00066 -0.00017 -0.00083 1.61913 D45 1.22644 -0.00042 -0.00045 -0.00010 -0.00055 1.22590 D46 -2.95297 0.00103 0.00051 -0.00060 -0.00010 -2.95307 D47 -0.21531 0.00023 -0.00128 -0.00095 -0.00223 -0.21754 D48 -1.27653 0.00001 -0.00107 -0.00011 -0.00119 -1.27772 D49 -1.67005 -0.00017 -0.00087 -0.00004 -0.00090 -1.67096 D50 0.43372 0.00128 0.00010 -0.00055 -0.00045 0.43327 D51 -3.11180 0.00048 -0.00169 -0.00090 -0.00259 -3.11439 D52 0.52166 0.00048 -0.00064 -0.00063 -0.00127 0.52039 D53 -1.31220 0.00056 -0.00051 0.00014 -0.00037 -1.31256 D54 2.21414 0.00121 0.00124 0.00036 0.00160 2.21573 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003892 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-7.001154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138842 -3.733612 1.767941 2 1 0 -0.883630 -3.535845 1.497299 3 6 0 0.835548 -2.743442 2.438244 4 1 0 0.310111 -1.911033 2.867324 5 1 0 1.781572 -2.969760 2.890669 6 6 0 0.763341 -4.817206 1.196878 7 1 0 1.714613 -5.147639 1.565491 8 1 0 0.193869 -5.554586 0.663289 9 6 0 2.397774 -2.784926 0.084587 10 1 0 3.420471 -2.977288 0.358296 11 6 0 1.763018 -1.701462 0.666217 12 1 0 2.335468 -0.957444 1.187566 13 1 0 0.819779 -1.366039 0.280600 14 6 0 1.711800 -3.766761 -0.590520 15 1 0 0.757358 -3.553503 -1.030450 16 1 0 2.234689 -4.606440 -1.008057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076015 0.000000 3 C 1.383886 2.113966 0.000000 4 H 2.135362 2.437621 1.073824 0.000000 5 H 2.131326 3.060267 1.072786 1.812910 0.000000 6 C 1.374877 2.108234 2.417995 3.382551 2.705325 7 H 2.126855 3.058332 2.704555 3.760720 2.550243 8 H 2.130547 2.435547 3.385963 4.259901 3.763422 9 C 2.972618 3.650650 2.825238 3.586872 2.878882 10 H 3.650782 4.487159 3.326063 4.135995 3.016448 11 C 2.825133 3.325718 2.255216 2.645700 2.560685 12 H 3.587354 4.136021 2.646458 2.798747 2.693839 13 H 2.877718 3.014965 2.559866 2.692196 3.210829 14 C 2.835072 3.338947 3.314877 4.167150 3.571940 15 H 2.871584 3.013747 3.562886 4.253279 4.094502 16 H 3.586164 4.140881 4.159970 5.097823 4.252541 6 7 8 9 10 6 C 0.000000 7 H 1.072371 0.000000 8 H 1.073659 1.814452 0.000000 9 C 2.835264 2.870923 3.586517 0.000000 10 H 3.338990 3.012921 4.140826 1.076024 0.000000 11 C 3.314938 3.561905 4.160384 1.383873 2.114166 12 H 4.167665 4.252766 5.098531 2.135448 2.438174 13 H 3.571177 4.092942 4.252310 2.131134 3.060353 14 C 2.279869 2.560315 2.659411 1.374892 2.107860 15 H 2.560854 3.193199 2.681530 2.127200 3.058236 16 H 2.659141 2.680769 2.803092 2.130347 2.434571 11 12 13 14 15 11 C 0.000000 12 H 1.073810 0.000000 13 H 1.072804 1.812967 0.000000 14 C 2.418154 3.382723 2.705183 0.000000 15 H 2.705566 3.761589 2.551029 1.072369 0.000000 16 H 3.385936 4.259823 3.763351 1.073691 1.814300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452755 -0.001722 0.313836 2 1 0 1.806877 0.001663 1.329904 3 6 0 1.098781 1.209763 -0.253746 4 1 0 1.381576 2.130438 0.221104 5 1 0 0.927590 1.273885 -1.310842 6 6 0 1.112042 -1.208194 -0.250635 7 1 0 0.921335 -1.276340 -1.303710 8 1 0 1.382600 -2.129454 0.229804 9 6 0 -1.452887 -0.001590 -0.313619 10 1 0 -1.807182 0.001241 -1.329639 11 6 0 -1.098627 1.209967 0.253595 12 1 0 -1.382065 2.130664 -0.220798 13 1 0 -0.926489 1.273806 1.310573 14 6 0 -1.112040 -1.208148 0.250624 15 1 0 -0.921945 -1.277210 1.303748 16 1 0 -1.382445 -2.129148 -0.230470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5502190 3.5314671 2.2759077 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1972582744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.611983528 A.U. after 9 cycles Convg = 0.6248D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016520 -0.000054500 0.000109495 2 1 0.000011584 -0.000003655 -0.000070059 3 6 0.007121663 0.008102084 -0.013743227 4 1 0.000012124 -0.000006134 0.000019190 5 1 0.000002058 0.000016857 -0.000037025 6 6 0.004621643 0.005203335 -0.008741818 7 1 -0.000006893 -0.000000327 -0.000004892 8 1 0.000010864 -0.000036315 0.000022859 9 6 0.000003548 -0.000009575 -0.000080659 10 1 -0.000010432 -0.000000747 0.000058806 11 6 -0.007171013 -0.008109402 0.013688803 12 1 -0.000014076 -0.000002667 0.000022619 13 1 0.000029158 0.000013781 0.000019066 14 6 -0.004593901 -0.005154857 0.008731372 15 1 -0.000014952 0.000022144 0.000060261 16 1 -0.000017896 0.000019978 -0.000054790 ------------------------------------------------------------------- Cartesian Forces: Max 0.013743227 RMS 0.004229409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008247974 RMS 0.001318934 Search for a local minimum. Step number 14 out of a maximum of 100 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 8 9 10 11 12 13 14 DE= -1.15D-06 DEPred=-7.00D-07 R= 1.65D+00 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 3.1298D+00 3.1912D-02 Trust test= 1.65D+00 RLast= 1.06D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00617 0.01142 0.01504 0.02178 0.02951 Eigenvalues --- 0.03407 0.03958 0.04580 0.04701 0.04991 Eigenvalues --- 0.05493 0.05926 0.06475 0.06751 0.07723 Eigenvalues --- 0.08050 0.08619 0.09920 0.10114 0.10235 Eigenvalues --- 0.12357 0.12610 0.13058 0.13580 0.14913 Eigenvalues --- 0.16042 0.29732 0.30712 0.31289 0.35494 Eigenvalues --- 0.37180 0.37230 0.37233 0.37235 0.37381 Eigenvalues --- 0.37517 0.38623 0.39984 0.45061 0.54325 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.58136105D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10102 -1.36379 0.20110 0.09508 -0.03341 Iteration 1 RMS(Cart)= 0.00092585 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03337 0.00001 0.00004 -0.00002 0.00002 2.03339 R2 2.61517 0.00012 -0.00003 0.00003 -0.00001 2.61516 R3 2.59814 0.00066 -0.00011 0.00007 -0.00004 2.59810 R4 5.42651 -0.00168 -0.00105 -0.00051 -0.00156 5.42495 R5 2.02923 0.00000 0.00000 0.00001 0.00001 2.02924 R6 2.02727 0.00083 -0.00004 0.00004 -0.00001 2.02727 R7 4.26174 -0.00825 0.00000 0.00000 0.00000 4.26174 R8 4.83745 -0.00323 -0.00048 0.00028 -0.00020 4.83725 R9 5.44030 -0.00190 0.00063 0.00002 0.00065 5.44095 R10 4.83899 -0.00350 -0.00073 -0.00038 -0.00110 4.83789 R11 2.02649 0.00036 -0.00004 -0.00002 -0.00005 2.02643 R12 2.02892 0.00001 0.00001 0.00000 0.00001 2.02893 R13 4.30833 -0.00553 0.00000 0.00000 0.00000 4.30833 R14 4.83931 -0.00212 0.00085 -0.00021 0.00064 4.83995 R15 4.83829 -0.00209 -0.00069 0.00034 -0.00035 4.83795 R16 2.03339 0.00001 0.00003 -0.00002 0.00001 2.03340 R17 2.61514 0.00099 0.00003 -0.00005 -0.00002 2.61512 R18 2.59817 -0.00015 0.00004 -0.00009 -0.00005 2.59812 R19 2.02921 0.00000 0.00001 -0.00002 -0.00001 2.02920 R20 2.02731 0.00066 -0.00005 -0.00001 -0.00006 2.02724 R21 2.02648 0.00032 0.00002 0.00002 0.00004 2.02652 R22 2.02898 0.00000 0.00001 -0.00002 -0.00001 2.02898 A1 2.05863 -0.00014 0.00019 -0.00001 0.00018 2.05881 A2 2.06236 0.00017 -0.00026 0.00003 -0.00023 2.06213 A3 1.51881 -0.00049 -0.00060 -0.00019 -0.00079 1.51802 A4 2.13699 -0.00006 0.00001 -0.00006 -0.00005 2.13694 A5 1.89516 0.00070 -0.00042 -0.00007 -0.00049 1.89467 A6 2.09653 0.00002 0.00020 -0.00005 0.00016 2.09668 A7 2.09126 -0.00017 -0.00009 -0.00008 -0.00017 2.09109 A8 1.72849 -0.00058 0.00042 0.00004 0.00046 1.72895 A9 1.54443 -0.00093 0.00083 0.00017 0.00100 1.54543 A10 2.01143 -0.00035 -0.00039 0.00015 -0.00024 2.01119 A11 1.72849 -0.00021 0.00058 0.00011 0.00069 1.72918 A12 1.48738 -0.00028 0.00027 0.00001 0.00028 1.48766 A13 2.06509 0.00243 -0.00041 -0.00026 -0.00068 2.06441 A14 1.33269 -0.00181 -0.00007 0.00011 0.00004 1.33274 A15 2.09787 -0.00036 0.00018 -0.00016 0.00003 2.09790 A16 2.10225 -0.00009 0.00013 0.00005 0.00017 2.10242 A17 1.72285 0.00006 -0.00019 0.00004 -0.00016 1.72269 A18 2.01497 -0.00005 -0.00012 0.00000 -0.00011 2.01486 A19 2.04103 0.00178 -0.00037 0.00026 -0.00011 2.04092 A20 1.71880 -0.00028 0.00007 0.00005 0.00012 1.71892 A21 1.47607 -0.00045 0.00070 0.00022 0.00093 1.47700 A22 1.51479 -0.00059 -0.00003 0.00005 0.00002 1.51480 A23 1.90283 0.00123 0.00000 0.00008 0.00008 1.90291 A24 2.05896 0.00037 -0.00018 0.00008 -0.00010 2.05886 A25 2.06172 -0.00010 0.00024 0.00000 0.00024 2.06196 A26 2.13723 -0.00034 -0.00017 -0.00008 -0.00026 2.13697 A27 1.72859 0.00065 0.00020 0.00014 0.00034 1.72893 A28 1.72934 -0.00067 -0.00042 -0.00004 -0.00045 1.72889 A29 1.48826 -0.00088 -0.00074 -0.00015 -0.00089 1.48737 A30 2.06403 0.00269 -0.00025 0.00020 -0.00005 2.06399 A31 2.09671 -0.00021 0.00017 -0.00013 0.00005 2.09675 A32 2.09094 -0.00077 0.00010 -0.00001 0.00010 2.09103 A33 2.01153 0.00005 -0.00008 0.00002 -0.00006 2.01146 A34 1.72301 -0.00091 -0.00018 -0.00013 -0.00032 1.72270 A35 1.71848 0.00004 0.00078 0.00002 0.00080 1.71929 A36 1.54191 -0.00106 -0.00063 -0.00030 -0.00092 1.54099 A37 2.04170 0.00178 0.00062 -0.00012 0.00049 2.04220 A38 1.47580 -0.00004 0.00130 0.00019 0.00148 1.47728 A39 2.09843 0.00005 -0.00045 -0.00004 -0.00049 2.09793 A40 2.10185 0.00011 0.00042 -0.00006 0.00036 2.10222 A41 2.01466 -0.00040 -0.00039 0.00019 -0.00019 2.01447 A42 1.34842 -0.00141 0.00026 0.00029 0.00055 1.34896 D1 0.24003 -0.00012 0.00065 0.00006 0.00071 0.24074 D2 2.93270 -0.00148 -0.00015 0.00017 0.00002 2.93272 D3 -1.61050 0.00050 -0.00038 -0.00008 -0.00047 -1.61097 D4 -1.21887 0.00075 -0.00013 -0.00006 -0.00019 -1.21905 D5 3.13768 -0.00028 0.00034 -0.00014 0.00020 3.13788 D6 -0.45284 -0.00164 -0.00046 -0.00003 -0.00049 -0.45333 D7 1.28714 0.00034 -0.00069 -0.00028 -0.00098 1.28617 D8 1.67878 0.00059 -0.00044 -0.00026 -0.00070 1.67809 D9 1.92743 -0.00036 -0.00024 -0.00021 -0.00044 1.92699 D10 -1.66308 -0.00172 -0.00104 -0.00010 -0.00114 -1.66422 D11 0.07690 0.00026 -0.00127 -0.00035 -0.00162 0.07528 D12 0.46854 0.00051 -0.00102 -0.00032 -0.00134 0.46719 D13 -2.95415 0.00101 -0.00098 -0.00005 -0.00104 -2.95519 D14 -0.21812 -0.00043 -0.00047 -0.00037 -0.00083 -0.21895 D15 1.61895 -0.00075 -0.00047 -0.00026 -0.00074 1.61821 D16 0.43188 0.00121 -0.00074 0.00016 -0.00058 0.43130 D17 -3.11527 -0.00023 -0.00022 -0.00016 -0.00038 -3.11565 D18 -1.27820 -0.00055 -0.00022 -0.00006 -0.00028 -1.27848 D19 -3.13249 0.00026 0.00153 0.00021 0.00174 -3.13075 D20 1.08189 0.00050 0.00159 0.00030 0.00189 1.08379 D21 1.32992 0.00003 0.00007 -0.00009 -0.00002 1.32989 D22 -2.23966 -0.00118 -0.00055 -0.00004 -0.00059 -2.24025 D23 -0.51882 -0.00040 -0.00068 -0.00007 -0.00076 -0.51957 D24 -0.96232 -0.00042 0.00113 0.00026 0.00139 -0.96093 D25 -3.10381 -0.00019 0.00101 0.00036 0.00137 -3.10243 D26 -3.10334 -0.00022 0.00062 0.00027 0.00089 -3.10245 D27 1.03836 0.00002 0.00050 0.00037 0.00087 1.03923 D28 3.11501 -0.00046 0.00086 0.00026 0.00112 3.11613 D29 -1.09658 -0.00063 0.00110 0.00028 0.00139 -1.09519 D30 0.95654 0.00024 0.00122 0.00039 0.00161 0.95814 D31 3.09876 0.00012 0.00183 0.00029 0.00212 3.10088 D32 3.09922 0.00009 0.00131 0.00046 0.00177 3.10099 D33 -1.04174 -0.00003 0.00192 0.00037 0.00229 -1.03946 D34 -1.61060 0.00125 0.00003 0.00004 0.00007 -1.61053 D35 0.24109 0.00079 -0.00028 0.00004 -0.00024 0.24085 D36 2.93366 -0.00156 0.00018 -0.00024 -0.00006 2.93360 D37 1.28662 0.00093 -0.00046 -0.00001 -0.00047 1.28615 D38 3.13831 0.00047 -0.00077 -0.00001 -0.00078 3.13753 D39 -0.45231 -0.00188 -0.00030 -0.00029 -0.00060 -0.45290 D40 -0.06911 -0.00020 -0.00118 -0.00033 -0.00151 -0.07062 D41 -0.46235 -0.00038 -0.00104 -0.00020 -0.00125 -0.46359 D42 1.64188 0.00107 -0.00086 -0.00056 -0.00141 1.64046 D43 -1.90578 0.00031 -0.00213 -0.00025 -0.00238 -1.90816 D44 1.61913 -0.00024 -0.00112 -0.00023 -0.00135 1.61779 D45 1.22590 -0.00042 -0.00098 -0.00010 -0.00108 1.22481 D46 -2.95307 0.00103 -0.00079 -0.00045 -0.00125 -2.95432 D47 -0.21754 0.00027 -0.00207 -0.00015 -0.00222 -0.21976 D48 -1.27772 0.00002 -0.00058 -0.00018 -0.00076 -1.27848 D49 -1.67096 -0.00017 -0.00043 -0.00006 -0.00050 -1.67145 D50 0.43327 0.00128 -0.00025 -0.00041 -0.00066 0.43260 D51 -3.11439 0.00052 -0.00153 -0.00011 -0.00163 -3.11602 D52 0.52039 0.00049 -0.00098 -0.00036 -0.00134 0.51905 D53 -1.31256 0.00056 -0.00028 0.00016 -0.00013 -1.31269 D54 2.21573 0.00118 0.00075 -0.00008 0.00067 2.21640 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003411 0.001800 NO RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-2.443951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138729 -3.733907 1.767947 2 1 0 -0.883745 -3.536923 1.496702 3 6 0 0.834747 -2.743017 2.437893 4 1 0 0.308860 -1.910834 2.866868 5 1 0 1.780686 -2.968805 2.890753 6 6 0 0.764023 -4.817253 1.197333 7 1 0 1.715739 -5.146549 1.565738 8 1 0 0.195211 -5.555521 0.664256 9 6 0 2.397938 -2.785380 0.084455 10 1 0 3.420409 -2.978481 0.358512 11 6 0 1.763745 -1.701702 0.666277 12 1 0 2.336471 -0.958379 1.188306 13 1 0 0.820927 -1.365371 0.280514 14 6 0 1.711155 -3.766613 -0.590655 15 1 0 0.756506 -3.552286 -1.029663 16 1 0 2.233224 -4.605966 -1.009862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076025 0.000000 3 C 1.383883 2.114081 0.000000 4 H 2.135455 2.437997 1.073827 0.000000 5 H 2.131220 3.060282 1.072783 1.812773 0.000000 6 C 1.374857 2.108081 2.417943 3.382572 2.705187 7 H 2.126829 3.058263 2.704398 3.760598 2.549990 8 H 2.130634 2.435539 3.385997 4.260066 3.763259 9 C 2.972856 3.650849 2.825602 3.587603 2.879227 10 H 3.650562 4.486989 3.326397 4.136841 3.016791 11 C 2.825635 3.326687 2.255216 2.646323 2.560103 12 H 3.587424 4.136882 2.646049 2.799275 2.692403 13 H 2.878857 3.016730 2.559762 2.692391 3.210216 14 C 2.834889 3.338162 3.314807 4.167111 3.572329 15 H 2.870759 3.012172 3.561598 4.251789 4.093783 16 H 3.586589 4.140195 4.160930 5.098623 4.254396 6 7 8 9 10 6 C 0.000000 7 H 1.072343 0.000000 8 H 1.073666 1.814368 0.000000 9 C 2.834904 2.869618 3.586342 0.000000 10 H 3.337827 3.010616 4.139627 1.076031 0.000000 11 C 3.314834 3.560660 4.160796 1.383862 2.114100 12 H 4.166964 4.250709 5.098366 2.135463 2.438092 13 H 3.572015 4.092651 4.253956 2.131156 3.060313 14 C 2.279870 2.560132 2.659526 1.374868 2.107989 15 H 2.561193 3.193416 2.682790 2.126900 3.058213 16 H 2.659870 2.682114 2.803181 2.130539 2.435275 11 12 13 14 15 11 C 0.000000 12 H 1.073806 0.000000 13 H 1.072771 1.812899 0.000000 14 C 2.417954 3.382588 2.705070 0.000000 15 H 2.704701 3.760856 2.550160 1.072390 0.000000 16 H 3.385942 4.259989 3.763125 1.073688 1.814203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452947 -0.002360 0.313775 2 1 0 1.807010 -0.000028 1.329877 3 6 0 1.099204 1.209627 -0.252869 4 1 0 1.382590 2.129974 0.222272 5 1 0 0.928127 1.274439 -1.309939 6 6 0 1.111569 -1.208283 -0.251415 7 1 0 0.919931 -1.275532 -1.304350 8 1 0 1.382171 -2.130088 0.227967 9 6 0 -1.452922 -0.001560 -0.313758 10 1 0 -1.806590 0.000884 -1.330004 11 6 0 -1.098562 1.210206 0.252922 12 1 0 -1.381159 2.130735 -0.222287 13 1 0 -0.927075 1.274744 1.309930 14 6 0 -1.112172 -1.207709 0.251359 15 1 0 -0.921717 -1.275404 1.304527 16 1 0 -1.383664 -2.129249 -0.228081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505644 3.5312649 2.2759124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1986124257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.611984022 A.U. after 8 cycles Convg = 0.3899D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002337 -0.000017122 0.000039315 2 1 0.000006436 0.000001813 -0.000027317 3 6 0.007176571 0.008055463 -0.013679885 4 1 0.000003114 0.000009164 -0.000024342 5 1 0.000003533 0.000005462 -0.000026900 6 6 0.004642331 0.005166367 -0.008789576 7 1 -0.000000669 -0.000016807 0.000026545 8 1 0.000001117 -0.000015939 0.000016796 9 6 0.000001778 -0.000004102 0.000002642 10 1 -0.000003255 -0.000001121 0.000011608 11 6 -0.007196013 -0.008073471 0.013730485 12 1 -0.000001818 0.000005793 0.000003521 13 1 0.000008903 0.000012732 0.000000821 14 6 -0.004618124 -0.005117616 0.008643709 15 1 -0.000013839 0.000000609 0.000054269 16 1 -0.000007726 -0.000011223 0.000018308 ------------------------------------------------------------------- Cartesian Forces: Max 0.013730485 RMS 0.004224833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008253793 RMS 0.001320935 Search for a local minimum. Step number 15 out of a maximum of 100 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 8 9 10 11 12 13 14 15 DE= -4.94D-07 DEPred=-2.44D-07 R= 2.02D+00 Trust test= 2.02D+00 RLast= 9.28D-03 DXMaxT set to 1.86D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00518 0.01050 0.01344 0.02122 0.02932 Eigenvalues --- 0.03405 0.03931 0.04442 0.04841 0.05311 Eigenvalues --- 0.05460 0.05912 0.06570 0.06720 0.07676 Eigenvalues --- 0.07725 0.08577 0.09902 0.10104 0.10229 Eigenvalues --- 0.11705 0.12613 0.12903 0.13168 0.14769 Eigenvalues --- 0.16014 0.29728 0.30789 0.31297 0.35559 Eigenvalues --- 0.37101 0.37230 0.37233 0.37235 0.37391 Eigenvalues --- 0.37580 0.38622 0.39987 0.45215 0.54296 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.53070120D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47683 -0.71893 0.25154 0.00144 -0.01088 Iteration 1 RMS(Cart)= 0.00034375 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03339 0.00000 0.00000 0.00000 0.00001 2.03340 R2 2.61516 0.00014 0.00000 0.00001 0.00001 2.61517 R3 2.59810 0.00069 0.00000 0.00000 0.00000 2.59811 R4 5.42495 -0.00168 -0.00035 -0.00048 -0.00083 5.42412 R5 2.02924 0.00000 -0.00001 -0.00001 -0.00002 2.02922 R6 2.02727 0.00083 -0.00001 -0.00001 -0.00002 2.02725 R7 4.26174 -0.00825 0.00000 0.00000 0.00000 4.26174 R8 4.83725 -0.00323 -0.00006 0.00007 0.00001 4.83726 R9 5.44095 -0.00190 0.00021 -0.00010 0.00011 5.44106 R10 4.83789 -0.00349 -0.00037 -0.00021 -0.00058 4.83732 R11 2.02643 0.00037 -0.00001 0.00003 0.00002 2.02645 R12 2.02893 0.00000 0.00002 -0.00001 0.00001 2.02894 R13 4.30833 -0.00554 0.00000 0.00000 0.00000 4.30833 R14 4.83995 -0.00213 0.00000 -0.00011 -0.00011 4.83985 R15 4.83795 -0.00207 0.00000 0.00027 0.00028 4.83822 R16 2.03340 0.00000 0.00000 0.00000 0.00000 2.03340 R17 2.61512 0.00101 -0.00001 0.00004 0.00003 2.61515 R18 2.59812 -0.00012 -0.00004 0.00007 0.00003 2.59815 R19 2.02920 0.00000 0.00000 0.00001 0.00002 2.02921 R20 2.02724 0.00067 -0.00002 0.00001 -0.00001 2.02723 R21 2.02652 0.00032 0.00000 -0.00002 -0.00002 2.02650 R22 2.02898 0.00000 -0.00001 0.00000 -0.00001 2.02897 A1 2.05881 -0.00015 0.00007 -0.00001 0.00007 2.05887 A2 2.06213 0.00018 -0.00010 0.00001 -0.00009 2.06204 A3 1.51802 -0.00048 -0.00026 -0.00016 -0.00041 1.51760 A4 2.13694 -0.00006 -0.00003 -0.00001 -0.00004 2.13690 A5 1.89467 0.00071 -0.00013 0.00001 -0.00012 1.89455 A6 2.09668 0.00001 0.00010 -0.00004 0.00006 2.09674 A7 2.09109 -0.00017 -0.00011 0.00003 -0.00008 2.09101 A8 1.72895 -0.00058 0.00010 0.00006 0.00016 1.72911 A9 1.54543 -0.00094 0.00026 0.00011 0.00037 1.54580 A10 2.01119 -0.00035 0.00000 0.00006 0.00006 2.01125 A11 1.72918 -0.00022 0.00012 -0.00006 0.00006 1.72924 A12 1.48766 -0.00029 0.00001 -0.00011 -0.00010 1.48756 A13 2.06441 0.00244 -0.00022 -0.00012 -0.00035 2.06406 A14 1.33274 -0.00181 0.00009 0.00001 0.00010 1.33283 A15 2.09790 -0.00038 0.00002 -0.00007 -0.00005 2.09785 A16 2.10242 -0.00009 0.00007 -0.00003 0.00004 2.10246 A17 1.72269 0.00005 0.00006 -0.00008 -0.00002 1.72267 A18 2.01486 -0.00004 -0.00013 0.00005 -0.00008 2.01478 A19 2.04092 0.00179 0.00003 0.00017 0.00020 2.04112 A20 1.71892 -0.00028 0.00006 0.00005 0.00011 1.71903 A21 1.47700 -0.00045 0.00028 0.00011 0.00039 1.47739 A22 1.51480 -0.00058 -0.00003 0.00002 -0.00001 1.51479 A23 1.90291 0.00123 0.00001 0.00006 0.00007 1.90298 A24 2.05886 0.00039 -0.00006 0.00000 -0.00006 2.05880 A25 2.06196 -0.00011 0.00008 -0.00003 0.00005 2.06201 A26 2.13697 -0.00034 -0.00007 0.00003 -0.00005 2.13692 A27 1.72893 0.00064 0.00018 -0.00004 0.00014 1.72907 A28 1.72889 -0.00066 -0.00009 0.00001 -0.00008 1.72881 A29 1.48737 -0.00087 -0.00017 -0.00007 -0.00024 1.48713 A30 2.06399 0.00269 -0.00001 0.00005 0.00004 2.06403 A31 2.09675 -0.00022 0.00001 0.00002 0.00003 2.09678 A32 2.09103 -0.00078 0.00006 -0.00005 0.00001 2.09104 A33 2.01146 0.00006 -0.00010 0.00003 -0.00007 2.01140 A34 1.72270 -0.00090 -0.00010 -0.00008 -0.00018 1.72252 A35 1.71929 0.00002 0.00010 -0.00011 -0.00001 1.71928 A36 1.54099 -0.00106 -0.00024 -0.00016 -0.00039 1.54059 A37 2.04220 0.00178 0.00003 -0.00006 -0.00003 2.04217 A38 1.47728 -0.00006 0.00028 -0.00001 0.00027 1.47755 A39 2.09793 0.00006 -0.00013 -0.00001 -0.00014 2.09779 A40 2.10222 0.00010 0.00014 0.00002 0.00016 2.10238 A41 2.01447 -0.00039 -0.00001 0.00008 0.00007 2.01454 A42 1.34896 -0.00141 0.00023 0.00014 0.00037 1.34933 D1 0.24074 -0.00014 0.00017 -0.00002 0.00015 0.24089 D2 2.93272 -0.00150 0.00014 0.00011 0.00025 2.93297 D3 -1.61097 0.00050 -0.00007 0.00002 -0.00005 -1.61102 D4 -1.21905 0.00075 0.00001 0.00004 0.00005 -1.21900 D5 3.13788 -0.00029 -0.00012 -0.00006 -0.00018 3.13770 D6 -0.45333 -0.00164 -0.00015 0.00008 -0.00008 -0.45341 D7 1.28617 0.00035 -0.00036 -0.00001 -0.00037 1.28579 D8 1.67809 0.00060 -0.00028 0.00001 -0.00027 1.67781 D9 1.92699 -0.00037 -0.00019 -0.00021 -0.00039 1.92660 D10 -1.66422 -0.00172 -0.00022 -0.00007 -0.00029 -1.66451 D11 0.07528 0.00027 -0.00043 -0.00016 -0.00059 0.07469 D12 0.46719 0.00052 -0.00035 -0.00014 -0.00049 0.46671 D13 -2.95519 0.00102 -0.00024 -0.00005 -0.00030 -2.95548 D14 -0.21895 -0.00042 -0.00042 -0.00016 -0.00058 -0.21953 D15 1.61821 -0.00075 -0.00029 -0.00016 -0.00045 1.61777 D16 0.43130 0.00121 0.00003 -0.00002 0.00001 0.43131 D17 -3.11565 -0.00023 -0.00015 -0.00013 -0.00027 -3.11592 D18 -1.27848 -0.00056 -0.00002 -0.00013 -0.00014 -1.27863 D19 -3.13075 0.00024 0.00044 0.00008 0.00051 -3.13024 D20 1.08379 0.00049 0.00046 0.00014 0.00060 1.08439 D21 1.32989 0.00003 -0.00003 -0.00006 -0.00008 1.32981 D22 -2.24025 -0.00118 -0.00003 0.00005 0.00002 -2.24023 D23 -0.51957 -0.00040 -0.00014 -0.00013 -0.00027 -0.51985 D24 -0.96093 -0.00043 0.00036 0.00018 0.00055 -0.96038 D25 -3.10243 -0.00020 0.00033 0.00018 0.00051 -3.10193 D26 -3.10245 -0.00021 0.00020 0.00023 0.00043 -3.10202 D27 1.03923 0.00003 0.00016 0.00022 0.00038 1.03962 D28 3.11613 -0.00045 0.00023 0.00021 0.00044 3.11657 D29 -1.09519 -0.00063 0.00030 0.00020 0.00050 -1.09469 D30 0.95814 0.00024 0.00040 0.00021 0.00061 0.95875 D31 3.10088 0.00010 0.00055 0.00018 0.00073 3.10161 D32 3.10099 0.00008 0.00050 0.00017 0.00067 3.10166 D33 -1.03946 -0.00005 0.00065 0.00014 0.00079 -1.03867 D34 -1.61053 0.00124 0.00009 -0.00004 0.00004 -1.61049 D35 0.24085 0.00079 0.00010 -0.00006 0.00004 0.24088 D36 2.93360 -0.00156 0.00000 -0.00005 -0.00005 2.93355 D37 1.28615 0.00093 -0.00015 -0.00002 -0.00017 1.28598 D38 3.13753 0.00048 -0.00014 -0.00004 -0.00018 3.13735 D39 -0.45290 -0.00187 -0.00024 -0.00003 -0.00027 -0.45317 D40 -0.07062 -0.00020 -0.00036 -0.00019 -0.00055 -0.07117 D41 -0.46359 -0.00038 -0.00029 -0.00013 -0.00042 -0.46401 D42 1.64046 0.00107 -0.00045 -0.00030 -0.00076 1.63971 D43 -1.90816 0.00033 -0.00046 -0.00001 -0.00047 -1.90864 D44 1.61779 -0.00023 -0.00036 -0.00014 -0.00050 1.61728 D45 1.22481 -0.00041 -0.00029 -0.00008 -0.00037 1.22445 D46 -2.95432 0.00104 -0.00045 -0.00026 -0.00071 -2.95503 D47 -0.21976 0.00030 -0.00046 0.00003 -0.00043 -0.22018 D48 -1.27848 0.00001 -0.00010 -0.00017 -0.00028 -1.27875 D49 -1.67145 -0.00017 -0.00003 -0.00011 -0.00014 -1.67159 D50 0.43260 0.00129 -0.00020 -0.00028 -0.00048 0.43212 D51 -3.11602 0.00054 -0.00020 0.00000 -0.00020 -3.11622 D52 0.51905 0.00050 -0.00036 -0.00016 -0.00052 0.51853 D53 -1.31269 0.00056 0.00002 0.00011 0.00013 -1.31256 D54 2.21640 0.00117 -0.00001 -0.00015 -0.00016 2.21624 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-4.071129D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3839 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3749 -DE/DX = 0.0007 ! ! R4 R(1,15) 2.8708 -DE/DX = -0.0017 ! ! R5 R(3,4) 1.0738 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0728 -DE/DX = 0.0008 ! ! R7 R(3,11) 2.2552 -DE/DX = -0.0083 ! ! R8 R(3,13) 2.5598 -DE/DX = -0.0032 ! ! R9 R(5,9) 2.8792 -DE/DX = -0.0019 ! ! R10 R(5,11) 2.5601 -DE/DX = -0.0035 ! ! R11 R(6,7) 1.0723 -DE/DX = 0.0004 ! ! R12 R(6,8) 1.0737 -DE/DX = 0.0 ! ! R13 R(6,14) 2.2799 -DE/DX = -0.0055 ! ! R14 R(6,15) 2.5612 -DE/DX = -0.0021 ! ! R15 R(7,14) 2.5601 -DE/DX = -0.0021 ! ! R16 R(9,10) 1.076 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3839 -DE/DX = 0.001 ! ! R18 R(9,14) 1.3749 -DE/DX = -0.0001 ! ! R19 R(11,12) 1.0738 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0728 -DE/DX = 0.0007 ! ! R21 R(14,15) 1.0724 -DE/DX = 0.0003 ! ! R22 R(14,16) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9609 -DE/DX = -0.0002 ! ! A2 A(2,1,6) 118.1513 -DE/DX = 0.0002 ! ! A3 A(2,1,15) 86.9761 -DE/DX = -0.0005 ! ! A4 A(3,1,6) 122.4377 -DE/DX = -0.0001 ! ! A5 A(3,1,15) 108.5564 -DE/DX = 0.0007 ! ! A6 A(1,3,4) 120.131 -DE/DX = 0.0 ! ! A7 A(1,3,5) 119.8107 -DE/DX = -0.0002 ! ! A8 A(1,3,11) 99.0617 -DE/DX = -0.0006 ! ! A9 A(1,3,13) 88.5466 -DE/DX = -0.0009 ! ! A10 A(4,3,5) 115.2328 -DE/DX = -0.0003 ! ! A11 A(4,3,11) 99.0748 -DE/DX = -0.0002 ! ! A12 A(4,3,13) 85.2366 -DE/DX = -0.0003 ! ! A13 A(5,3,13) 118.282 -DE/DX = 0.0024 ! ! A14 A(3,5,9) 76.3601 -DE/DX = -0.0018 ! ! A15 A(1,6,7) 120.2007 -DE/DX = -0.0004 ! ! A16 A(1,6,8) 120.4599 -DE/DX = -0.0001 ! ! A17 A(1,6,14) 98.7028 -DE/DX = 0.0001 ! ! A18 A(7,6,8) 115.4428 -DE/DX = 0.0 ! ! A19 A(7,6,15) 116.9359 -DE/DX = 0.0018 ! ! A20 A(8,6,14) 98.4869 -DE/DX = -0.0003 ! ! A21 A(8,6,15) 84.6258 -DE/DX = -0.0005 ! ! A22 A(5,9,10) 86.7918 -DE/DX = -0.0006 ! ! A23 A(5,9,14) 109.0288 -DE/DX = 0.0012 ! ! A24 A(10,9,11) 117.9638 -DE/DX = 0.0004 ! ! A25 A(10,9,14) 118.1414 -DE/DX = -0.0001 ! ! A26 A(11,9,14) 122.4393 -DE/DX = -0.0003 ! ! A27 A(3,11,9) 99.0606 -DE/DX = 0.0006 ! ! A28 A(3,11,12) 99.0581 -DE/DX = -0.0007 ! ! A29 A(5,11,12) 85.22 -DE/DX = -0.0009 ! ! A30 A(5,11,13) 118.2579 -DE/DX = 0.0027 ! ! A31 A(9,11,12) 120.1351 -DE/DX = -0.0002 ! ! A32 A(9,11,13) 119.8074 -DE/DX = -0.0008 ! ! A33 A(12,11,13) 115.2482 -DE/DX = 0.0001 ! ! A34 A(6,14,9) 98.7033 -DE/DX = -0.0009 ! ! A35 A(6,14,16) 98.5078 -DE/DX = 0.0 ! ! A36 A(7,14,9) 88.292 -DE/DX = -0.0011 ! ! A37 A(7,14,15) 117.0092 -DE/DX = 0.0018 ! ! A38 A(7,14,16) 84.6421 -DE/DX = -0.0001 ! ! A39 A(9,14,15) 120.2028 -DE/DX = 0.0001 ! ! A40 A(9,14,16) 120.4481 -DE/DX = 0.0001 ! ! A41 A(15,14,16) 115.4205 -DE/DX = -0.0004 ! ! A42 A(1,15,14) 77.2899 -DE/DX = -0.0014 ! ! D1 D(2,1,3,4) 13.7935 -DE/DX = -0.0001 ! ! D2 D(2,1,3,5) 168.0323 -DE/DX = -0.0015 ! ! D3 D(2,1,3,11) -92.3019 -DE/DX = 0.0005 ! ! D4 D(2,1,3,13) -69.8467 -DE/DX = 0.0007 ! ! D5 D(6,1,3,4) 179.7874 -DE/DX = -0.0003 ! ! D6 D(6,1,3,5) -25.9739 -DE/DX = -0.0016 ! ! D7 D(6,1,3,11) 73.692 -DE/DX = 0.0004 ! ! D8 D(6,1,3,13) 96.1472 -DE/DX = 0.0006 ! ! D9 D(15,1,3,4) 110.4085 -DE/DX = -0.0004 ! ! D10 D(15,1,3,5) -95.3528 -DE/DX = -0.0017 ! ! D11 D(15,1,3,11) 4.3131 -DE/DX = 0.0003 ! ! D12 D(15,1,3,13) 26.7683 -DE/DX = 0.0005 ! ! D13 D(2,1,6,7) -169.3199 -DE/DX = 0.001 ! ! D14 D(2,1,6,8) -12.545 -DE/DX = -0.0004 ! ! D15 D(2,1,6,14) 92.7169 -DE/DX = -0.0008 ! ! D16 D(3,1,6,7) 24.7116 -DE/DX = 0.0012 ! ! D17 D(3,1,6,8) -178.5135 -DE/DX = -0.0002 ! ! D18 D(3,1,6,14) -73.2517 -DE/DX = -0.0006 ! ! D19 D(2,1,15,14) -179.3789 -DE/DX = 0.0002 ! ! D20 D(3,1,15,14) 62.0963 -DE/DX = 0.0005 ! ! D21 D(1,3,5,9) 76.1971 -DE/DX = 0.0 ! ! D22 D(4,3,5,9) -128.3566 -DE/DX = -0.0012 ! ! D23 D(13,3,5,9) -29.7694 -DE/DX = -0.0004 ! ! D24 D(1,3,11,9) -55.0572 -DE/DX = -0.0004 ! ! D25 D(1,3,11,12) -177.7564 -DE/DX = -0.0002 ! ! D26 D(4,3,11,9) -177.7572 -DE/DX = -0.0002 ! ! D27 D(4,3,11,12) 59.5436 -DE/DX = 0.0 ! ! D28 D(3,5,9,10) 178.5412 -DE/DX = -0.0005 ! ! D29 D(3,5,9,14) -62.7497 -DE/DX = -0.0006 ! ! D30 D(1,6,14,9) 54.8976 -DE/DX = 0.0002 ! ! D31 D(1,6,14,16) 177.6673 -DE/DX = 0.0001 ! ! D32 D(8,6,14,9) 177.6738 -DE/DX = 0.0001 ! ! D33 D(8,6,14,16) -59.5564 -DE/DX = -0.0001 ! ! D34 D(10,9,11,3) -92.2765 -DE/DX = 0.0012 ! ! D35 D(10,9,11,12) 13.7995 -DE/DX = 0.0008 ! ! D36 D(10,9,11,13) 168.0832 -DE/DX = -0.0016 ! ! D37 D(14,9,11,3) 73.691 -DE/DX = 0.0009 ! ! D38 D(14,9,11,12) 179.767 -DE/DX = 0.0005 ! ! D39 D(14,9,11,13) -25.9493 -DE/DX = -0.0019 ! ! D40 D(5,9,14,6) -4.0462 -DE/DX = -0.0002 ! ! D41 D(5,9,14,7) -26.5619 -DE/DX = -0.0004 ! ! D42 D(5,9,14,15) 93.9916 -DE/DX = 0.0011 ! ! D43 D(5,9,14,16) -109.3297 -DE/DX = 0.0003 ! ! D44 D(10,9,14,6) 92.6924 -DE/DX = -0.0002 ! ! D45 D(10,9,14,7) 70.1767 -DE/DX = -0.0004 ! ! D46 D(10,9,14,15) -169.2698 -DE/DX = 0.001 ! ! D47 D(10,9,14,16) -12.5911 -DE/DX = 0.0003 ! ! D48 D(11,9,14,6) -73.2515 -DE/DX = 0.0 ! ! D49 D(11,9,14,7) -95.7671 -DE/DX = -0.0002 ! ! D50 D(11,9,14,15) 24.7863 -DE/DX = 0.0013 ! ! D51 D(11,9,14,16) -178.5349 -DE/DX = 0.0005 ! ! D52 D(7,14,15,1) 29.7393 -DE/DX = 0.0005 ! ! D53 D(9,14,15,1) -75.2116 -DE/DX = 0.0006 ! ! D54 D(16,14,15,1) 126.9904 -DE/DX = 0.0012 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138729 -3.733907 1.767947 2 1 0 -0.883745 -3.536923 1.496702 3 6 0 0.834747 -2.743017 2.437893 4 1 0 0.308860 -1.910834 2.866868 5 1 0 1.780686 -2.968805 2.890753 6 6 0 0.764023 -4.817253 1.197333 7 1 0 1.715739 -5.146549 1.565738 8 1 0 0.195211 -5.555521 0.664256 9 6 0 2.397938 -2.785380 0.084455 10 1 0 3.420409 -2.978481 0.358512 11 6 0 1.763745 -1.701702 0.666277 12 1 0 2.336471 -0.958379 1.188306 13 1 0 0.820927 -1.365371 0.280514 14 6 0 1.711155 -3.766613 -0.590655 15 1 0 0.756506 -3.552286 -1.029663 16 1 0 2.233224 -4.605966 -1.009862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076025 0.000000 3 C 1.383883 2.114081 0.000000 4 H 2.135455 2.437997 1.073827 0.000000 5 H 2.131220 3.060282 1.072783 1.812773 0.000000 6 C 1.374857 2.108081 2.417943 3.382572 2.705187 7 H 2.126829 3.058263 2.704398 3.760598 2.549990 8 H 2.130634 2.435539 3.385997 4.260066 3.763259 9 C 2.972856 3.650849 2.825602 3.587603 2.879227 10 H 3.650562 4.486989 3.326397 4.136841 3.016791 11 C 2.825635 3.326687 2.255216 2.646323 2.560103 12 H 3.587424 4.136882 2.646049 2.799275 2.692403 13 H 2.878857 3.016730 2.559762 2.692391 3.210216 14 C 2.834889 3.338162 3.314807 4.167111 3.572329 15 H 2.870759 3.012172 3.561598 4.251789 4.093783 16 H 3.586589 4.140195 4.160930 5.098623 4.254396 6 7 8 9 10 6 C 0.000000 7 H 1.072343 0.000000 8 H 1.073666 1.814368 0.000000 9 C 2.834904 2.869618 3.586342 0.000000 10 H 3.337827 3.010616 4.139627 1.076031 0.000000 11 C 3.314834 3.560660 4.160796 1.383862 2.114100 12 H 4.166964 4.250709 5.098366 2.135463 2.438092 13 H 3.572015 4.092651 4.253956 2.131156 3.060313 14 C 2.279870 2.560132 2.659526 1.374868 2.107989 15 H 2.561193 3.193416 2.682790 2.126900 3.058213 16 H 2.659870 2.682114 2.803181 2.130539 2.435275 11 12 13 14 15 11 C 0.000000 12 H 1.073806 0.000000 13 H 1.072771 1.812899 0.000000 14 C 2.417954 3.382588 2.705070 0.000000 15 H 2.704701 3.760856 2.550160 1.072390 0.000000 16 H 3.385942 4.259989 3.763125 1.073688 1.814203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452947 -0.002360 0.313775 2 1 0 1.807010 -0.000028 1.329877 3 6 0 1.099204 1.209627 -0.252869 4 1 0 1.382590 2.129974 0.222272 5 1 0 0.928127 1.274439 -1.309939 6 6 0 1.111569 -1.208283 -0.251415 7 1 0 0.919931 -1.275532 -1.304350 8 1 0 1.382171 -2.130088 0.227967 9 6 0 -1.452922 -0.001560 -0.313758 10 1 0 -1.806590 0.000884 -1.330004 11 6 0 -1.098562 1.210206 0.252922 12 1 0 -1.381159 2.130735 -0.222287 13 1 0 -0.927075 1.274744 1.309930 14 6 0 -1.112172 -1.207709 0.251359 15 1 0 -0.921717 -1.275404 1.304527 16 1 0 -1.383664 -2.129249 -0.228081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505644 3.5312649 2.2759124 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17132 -11.17052 -11.16921 -11.16846 -11.15405 Alpha occ. eigenvalues -- -11.15402 -1.08626 -1.04176 -0.93566 -0.88192 Alpha occ. eigenvalues -- -0.75638 -0.74717 -0.65270 -0.63874 -0.60243 Alpha occ. eigenvalues -- -0.58099 -0.52986 -0.51526 -0.50310 -0.49435 Alpha occ. eigenvalues -- -0.47777 -0.31006 -0.28913 Alpha virt. eigenvalues -- 0.14277 0.17677 0.28229 0.28790 0.31346 Alpha virt. eigenvalues -- 0.31465 0.32664 0.32939 0.37621 0.38247 Alpha virt. eigenvalues -- 0.38708 0.38822 0.41689 0.53993 0.54173 Alpha virt. eigenvalues -- 0.58511 0.58997 0.87136 0.88036 0.88466 Alpha virt. eigenvalues -- 0.93094 0.98570 1.00381 1.05302 1.06980 Alpha virt. eigenvalues -- 1.07200 1.07867 1.10883 1.13617 1.17283 Alpha virt. eigenvalues -- 1.23390 1.30207 1.30575 1.31609 1.34116 Alpha virt. eigenvalues -- 1.34857 1.38014 1.40283 1.40693 1.43248 Alpha virt. eigenvalues -- 1.46177 1.51882 1.60508 1.63702 1.66492 Alpha virt. eigenvalues -- 1.75443 1.83855 1.96139 2.21013 2.25144 Alpha virt. eigenvalues -- 2.61810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264146 0.405273 0.433949 -0.046358 -0.051993 0.448972 2 H 0.405273 0.462651 -0.040274 -0.002060 0.002162 -0.040615 3 C 0.433949 -0.040274 5.285905 0.389886 0.396526 -0.103799 4 H -0.046358 -0.002060 0.389886 0.471166 -0.023528 0.002976 5 H -0.051993 0.002162 0.396526 -0.023528 0.469204 0.000659 6 C 0.448972 -0.040615 -0.103799 0.002976 0.000659 5.285372 7 H -0.052168 0.002174 0.000540 -0.000009 0.001800 0.397649 8 H -0.046796 -0.002067 0.002942 -0.000056 -0.000010 0.390654 9 C -0.033855 0.000025 -0.031291 0.000394 -0.002900 -0.029810 10 H 0.000025 0.000003 0.000137 -0.000005 0.000224 0.000088 11 C -0.031290 0.000139 0.105979 -0.005854 -0.009623 -0.015865 12 H 0.000394 -0.000005 -0.005858 0.000002 -0.000154 0.000105 13 H -0.002900 0.000223 -0.009633 -0.000154 0.000411 0.000273 14 C -0.029794 0.000086 -0.015870 0.000105 0.000272 0.085888 15 H -0.003033 0.000227 0.000261 -0.000004 0.000003 -0.008970 16 H 0.000370 -0.000005 0.000097 0.000000 -0.000004 -0.004863 7 8 9 10 11 12 1 C -0.052168 -0.046796 -0.033855 0.000025 -0.031290 0.000394 2 H 0.002174 -0.002067 0.000025 0.000003 0.000139 -0.000005 3 C 0.000540 0.002942 -0.031291 0.000137 0.105979 -0.005858 4 H -0.000009 -0.000056 0.000394 -0.000005 -0.005854 0.000002 5 H 0.001800 -0.000010 -0.002900 0.000224 -0.009623 -0.000154 6 C 0.397649 0.390654 -0.029810 0.000088 -0.015865 0.000105 7 H 0.467408 -0.023367 -0.003040 0.000228 0.000263 -0.000004 8 H -0.023367 0.469897 0.000370 -0.000005 0.000097 0.000000 9 C -0.003040 0.000370 5.264142 0.405276 0.433954 -0.046354 10 H 0.000228 -0.000005 0.405276 0.462700 -0.040279 -0.002058 11 C 0.000263 0.000097 0.433954 -0.040279 5.285891 0.389889 12 H -0.000004 0.000000 -0.046354 -0.002058 0.389889 0.471108 13 H 0.000003 -0.000004 -0.052000 0.002162 0.396529 -0.023507 14 C -0.008997 -0.004862 0.448979 -0.040638 -0.103803 0.002975 15 H 0.000403 -0.000169 -0.052155 0.002175 0.000533 -0.000009 16 H -0.000170 -0.000018 -0.046812 -0.002073 0.002944 -0.000056 13 14 15 16 1 C -0.002900 -0.029794 -0.003033 0.000370 2 H 0.000223 0.000086 0.000227 -0.000005 3 C -0.009633 -0.015870 0.000261 0.000097 4 H -0.000154 0.000105 -0.000004 0.000000 5 H 0.000411 0.000272 0.000003 -0.000004 6 C 0.000273 0.085888 -0.008970 -0.004863 7 H 0.000003 -0.008997 0.000403 -0.000170 8 H -0.000004 -0.004862 -0.000169 -0.000018 9 C -0.052000 0.448979 -0.052155 -0.046812 10 H 0.002162 -0.040638 0.002175 -0.002073 11 C 0.396529 -0.103803 0.000533 0.002944 12 H -0.023507 0.002975 -0.000009 -0.000056 13 H 0.469162 0.000661 0.001801 -0.000010 14 C 0.000661 5.285436 0.397625 0.390647 15 H 0.001801 0.397625 0.467497 -0.023399 16 H -0.000010 0.390647 -0.023399 0.470014 Mulliken atomic charges: 1 1 C -0.254943 2 H 0.212064 3 C -0.409497 4 H 0.213499 5 H 0.216951 6 C -0.408715 7 H 0.217286 8 H 0.213394 9 C -0.254926 10 H 0.212039 11 C -0.409503 12 H 0.213532 13 H 0.216981 14 C -0.408710 15 H 0.217212 16 H 0.213337 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042879 3 C 0.020953 6 C 0.021965 9 C -0.042887 11 C 0.021010 14 C 0.021838 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 604.9387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0029 Z= 0.0000 Tot= 0.0029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8121 YY= -35.6221 ZZ= -36.5221 XY= 0.0036 XZ= 1.8708 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1600 YY= 3.0300 ZZ= 2.1300 XY= 0.0036 XZ= 1.8708 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0031 YYY= -0.1801 ZZZ= 0.0001 XYY= -0.0004 XXY= 0.2272 XXZ= 0.0037 XZZ= -0.0012 YZZ= -0.0161 YYZ= 0.0003 XYZ= -0.0498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.3746 YYYY= -307.7927 ZZZZ= -87.2635 XXXY= 0.0271 XXXZ= 13.7665 YYYX= 0.0066 YYYZ= -0.0095 ZZZX= 2.5664 ZZZY= -0.0028 XXYY= -118.4268 XXZZ= -80.9233 YYZZ= -68.7538 XXYZ= -0.0063 YYXZ= 4.1730 ZZXY= 0.0055 N-N= 2.261986124257D+02 E-N=-9.906403575722D+02 KE= 2.310814099111D+02 1|1|UNPC-CHWS-263|FOpt|RHF|3-21G|C6H10|EW109|16-Mar-2012|0||# opt=modr edundant hf/3-21g geom=connectivity||chair ts opt redundant||0,1|C,0.1 387288448,-3.7339074822,1.7679470931|H,-0.883744833,-3.5369232823,1.49 67023258|C,0.8347465386,-2.7430166946,2.4378926674|H,0.3088604386,-1.9 10833689,2.866867859|H,1.7806861488,-2.9688047385,2.890752562|C,0.7640 229883,-4.8172532417,1.197333425|H,1.7157385657,-5.1465485251,1.565737 7324|H,0.1952112875,-5.5555211501,0.6642560978|C,2.3979376121,-2.78538 03477,0.0844552842|H,3.4204088793,-2.9784810267,0.3585123046|C,1.76374 50905,-1.7017020977,0.6662767354|H,2.3364707105,-0.958378618,1.1883064 217|H,0.8209273231,-1.3653707054,0.2805137424|C,1.7111549798,-3.766612 8799,-0.5906551225|H,0.7565055385,-3.5522863027,-1.0296632241|H,2.2332 239868,-4.6059664082,-1.009862404||Version=IA32W-G09RevB.01|State=1-A| HF=-231.611984|RMSD=3.899e-009|RMSF=4.225e-003|Dipole=0.0000043,0.0009 789,0.0006149|Quadrupole=0.9354683,0.849639,-1.7851072,-1.1298522,1.93 71012,2.3798933|PG=C01 [X(C6H10)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 16:19:36 2012.