Entering Link 1 = C:\G09W\l1.exe PID= 2156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\allyl-chair-froz-coo r-opti.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; ---------------------- allyl-chair-froze-opti ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.13101 1.33023 0.7265 H 0.25374 2.36058 1.00958 C -1.16044 0.86263 0.52343 H -2.01222 1.50287 0.64332 H -1.34359 -0.15697 0.24018 C 1.27481 0.55473 0.58877 H 2.25131 0.96416 0.75784 H 1.21335 -0.48025 0.30878 C -0.35833 -1.52988 1.92828 H -0.51328 -2.55642 1.64715 C -1.47392 -0.70962 2.03 H -2.46081 -1.08133 1.83585 H -1.37976 0.32389 2.30633 C 0.9614 -1.02726 2.08513 H 1.77344 -1.78577 2.07221 H 1.15967 -0.09838 2.44815 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) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3884 estimate D2E/DX2 ! ! R3 R(1,6) 1.3888 estimate D2E/DX2 ! ! R4 R(1,13) 2.4064 estimate D2E/DX2 ! ! R5 R(3,4) 1.0723 estimate D2E/DX2 ! ! R6 R(3,5) 1.0739 estimate D2E/DX2 ! ! R7 R(3,11) 2.2 Frozen ! ! R8 R(3,13) 1.8754 estimate D2E/DX2 ! ! R9 R(5,9) 2.3886 estimate D2E/DX2 ! ! R10 R(5,11) 1.8777 estimate D2E/DX2 ! ! R11 R(6,7) 1.0723 estimate D2E/DX2 ! ! R12 R(6,8) 1.0739 estimate D2E/DX2 ! ! R13 R(6,14) 2.2 Frozen ! ! R14 R(6,16) 1.9741 estimate D2E/DX2 ! ! R15 R(8,14) 1.8757 estimate D2E/DX2 ! ! R16 R(9,10) 1.0756 estimate D2E/DX2 ! ! R17 R(9,11) 1.3884 estimate D2E/DX2 ! ! R18 R(9,14) 1.4209 estimate D2E/DX2 ! ! R19 R(11,12) 1.0723 estimate D2E/DX2 ! ! R20 R(11,13) 1.0739 estimate D2E/DX2 ! ! R21 R(14,15) 1.1113 estimate D2E/DX2 ! ! R22 R(14,16) 1.0168 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8567 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8437 estimate D2E/DX2 ! ! A3 A(2,1,13) 107.4257 estimate D2E/DX2 ! ! A4 A(3,1,6) 124.2996 estimate D2E/DX2 ! ! A5 A(6,1,13) 110.4052 estimate D2E/DX2 ! ! A6 A(1,3,4) 121.4289 estimate D2E/DX2 ! ! A7 A(1,3,5) 121.1273 estimate D2E/DX2 ! ! A8 A(1,3,11) 105.8466 estimate D2E/DX2 ! ! A9 A(4,3,5) 117.4438 estimate D2E/DX2 ! ! A10 A(4,3,11) 103.7063 estimate D2E/DX2 ! ! A11 A(4,3,13) 88.4143 estimate D2E/DX2 ! ! A12 A(5,3,13) 87.5966 estimate D2E/DX2 ! ! A13 A(3,5,9) 106.795 estimate D2E/DX2 ! ! A14 A(1,6,7) 121.4119 estimate D2E/DX2 ! ! A15 A(1,6,8) 121.1226 estimate D2E/DX2 ! ! A16 A(1,6,14) 102.5186 estimate D2E/DX2 ! ! A17 A(1,6,16) 92.4811 estimate D2E/DX2 ! ! A18 A(7,6,8) 117.4654 estimate D2E/DX2 ! ! A19 A(7,6,14) 107.2812 estimate D2E/DX2 ! ! A20 A(7,6,16) 91.7723 estimate D2E/DX2 ! ! A21 A(8,6,16) 85.6063 estimate D2E/DX2 ! ! A22 A(5,9,10) 107.724 estimate D2E/DX2 ! ! A23 A(5,9,14) 104.9404 estimate D2E/DX2 ! ! A24 A(10,9,11) 117.8567 estimate D2E/DX2 ! ! A25 A(10,9,14) 120.0177 estimate D2E/DX2 ! ! A26 A(11,9,14) 121.9531 estimate D2E/DX2 ! ! A27 A(3,11,9) 104.9247 estimate D2E/DX2 ! ! A28 A(3,11,12) 104.7671 estimate D2E/DX2 ! ! A29 A(5,11,12) 89.6176 estimate D2E/DX2 ! ! A30 A(5,11,13) 87.4742 estimate D2E/DX2 ! ! A31 A(9,11,12) 121.4289 estimate D2E/DX2 ! ! A32 A(9,11,13) 121.1273 estimate D2E/DX2 ! ! A33 A(12,11,13) 117.4438 estimate D2E/DX2 ! ! A34 A(1,13,11) 106.7722 estimate D2E/DX2 ! ! A35 A(6,14,9) 108.1558 estimate D2E/DX2 ! ! A36 A(6,14,15) 112.2603 estimate D2E/DX2 ! ! A37 A(8,14,9) 97.0873 estimate D2E/DX2 ! ! A38 A(8,14,15) 95.1576 estimate D2E/DX2 ! ! A39 A(8,14,16) 92.6086 estimate D2E/DX2 ! ! A40 A(9,14,15) 115.8477 estimate D2E/DX2 ! ! A41 A(9,14,16) 122.9331 estimate D2E/DX2 ! ! A42 A(15,14,16) 119.0258 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9648 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -117.5257 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 179.9652 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 0.0025 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 62.4415 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.004 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.9651 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 119.4857 estimate D2E/DX2 ! ! D10 D(2,1,6,16) 93.6008 estimate D2E/DX2 ! ! D11 D(3,1,6,7) -179.9632 estimate D2E/DX2 ! ! D12 D(3,1,6,8) -0.0022 estimate D2E/DX2 ! ! D13 D(3,1,6,14) -60.4816 estimate D2E/DX2 ! ! D14 D(3,1,6,16) -86.3664 estimate D2E/DX2 ! ! D15 D(13,1,6,7) -123.9033 estimate D2E/DX2 ! ! D16 D(13,1,6,8) 56.0578 estimate D2E/DX2 ! ! D17 D(13,1,6,14) -4.4216 estimate D2E/DX2 ! ! D18 D(13,1,6,16) -30.3065 estimate D2E/DX2 ! ! D19 D(2,1,13,11) -178.5045 estimate D2E/DX2 ! ! D20 D(6,1,13,11) -48.7825 estimate D2E/DX2 ! ! D21 D(1,3,5,9) 57.2911 estimate D2E/DX2 ! ! D22 D(4,3,5,9) -122.6731 estimate D2E/DX2 ! ! D23 D(13,3,5,9) -35.7115 estimate D2E/DX2 ! ! D24 D(1,3,11,9) -49.148 estimate D2E/DX2 ! ! D25 D(1,3,11,12) -178.0756 estimate D2E/DX2 ! ! D26 D(4,3,11,9) -177.9887 estimate D2E/DX2 ! ! D27 D(4,3,11,12) 53.0837 estimate D2E/DX2 ! ! D28 D(3,5,9,10) -178.7003 estimate D2E/DX2 ! ! D29 D(3,5,9,14) -49.7348 estimate D2E/DX2 ! ! D30 D(1,6,14,9) 47.7214 estimate D2E/DX2 ! ! D31 D(1,6,14,15) 176.7715 estimate D2E/DX2 ! ! D32 D(7,6,14,9) 176.6385 estimate D2E/DX2 ! ! D33 D(7,6,14,15) -54.3113 estimate D2E/DX2 ! ! D34 D(10,9,11,3) -118.1679 estimate D2E/DX2 ! ! D35 D(10,9,11,12) -0.002 estimate D2E/DX2 ! ! D36 D(10,9,11,13) -179.9648 estimate D2E/DX2 ! ! D37 D(14,9,11,3) 57.0557 estimate D2E/DX2 ! ! D38 D(14,9,11,12) 175.2216 estimate D2E/DX2 ! ! D39 D(14,9,11,13) -4.7412 estimate D2E/DX2 ! ! D40 D(5,9,14,6) -4.2303 estimate D2E/DX2 ! ! D41 D(5,9,14,8) -31.9739 estimate D2E/DX2 ! ! D42 D(5,9,14,15) -131.2324 estimate D2E/DX2 ! ! D43 D(5,9,14,16) 65.7952 estimate D2E/DX2 ! ! D44 D(10,9,14,6) 116.9718 estimate D2E/DX2 ! ! D45 D(10,9,14,8) 89.2282 estimate D2E/DX2 ! ! D46 D(10,9,14,15) -10.0303 estimate D2E/DX2 ! ! D47 D(10,9,14,16) -173.0027 estimate D2E/DX2 ! ! D48 D(11,9,14,6) -58.1509 estimate D2E/DX2 ! ! D49 D(11,9,14,8) -85.8945 estimate D2E/DX2 ! ! D50 D(11,9,14,15) 174.847 estimate D2E/DX2 ! ! D51 D(11,9,14,16) 11.8746 estimate D2E/DX2 ! ! D52 D(5,11,13,1) -35.3993 estimate D2E/DX2 ! ! D53 D(9,11,13,1) 56.3091 estimate D2E/DX2 ! ! D54 D(12,11,13,1) -123.6551 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 0.131006 1.330227 0.726505 2 1 0 0.253740 2.360585 1.009575 3 6 0 -1.160438 0.862635 0.523432 4 1 0 -2.012220 1.502868 0.643324 5 1 0 -1.343587 -0.156967 0.240178 6 6 0 1.274809 0.554728 0.588769 7 1 0 2.251306 0.964162 0.757843 8 1 0 1.213345 -0.480246 0.308778 9 6 0 -0.358334 -1.529878 1.928282 10 1 0 -0.513276 -2.556418 1.647145 11 6 0 -1.473923 -0.709619 2.030000 12 1 0 -2.460809 -1.081326 1.835852 13 1 0 -1.379760 0.323891 2.306326 14 6 0 0.961400 -1.027261 2.085127 15 1 0 1.773440 -1.785774 2.072205 16 1 0 1.159667 -0.098385 2.448155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388420 2.116622 0.000000 4 H 2.151777 2.450386 1.072289 0.000000 5 H 2.150043 3.079203 1.073948 1.834298 0.000000 6 C 1.388760 2.116785 2.455505 3.421477 2.735694 7 H 2.151896 2.450232 3.421294 4.298950 3.801074 8 H 2.150295 3.079331 2.735736 3.801175 2.578200 9 C 3.140688 4.044052 2.888095 3.685648 2.388578 10 H 4.045824 5.017143 3.656703 4.442105 2.902816 11 C 2.904456 3.667729 2.200000 2.666033 1.877731 12 H 3.709952 4.460746 2.681864 2.881217 2.156107 13 H 2.406442 2.915134 1.875382 2.134378 2.121674 14 C 2.844847 3.624237 3.242344 4.162063 3.078022 15 H 3.770671 4.542132 4.245045 5.214220 3.965500 16 H 2.462347 2.989439 3.164016 3.985259 3.338394 6 7 8 9 10 6 C 0.000000 7 H 1.072273 0.000000 8 H 1.073938 1.834486 0.000000 9 C 2.967664 3.794784 2.488915 0.000000 10 H 3.741208 4.563799 3.013791 1.075560 0.000000 11 C 3.351305 4.277529 3.199473 1.388420 2.116622 12 H 4.264590 5.248824 4.024011 2.151777 2.450386 13 H 3.170177 3.999048 3.370613 2.150043 3.079203 14 C 2.200000 2.718695 1.875665 1.420889 2.169060 15 H 2.815522 3.085135 2.264462 2.151896 2.450232 16 H 1.974115 2.275486 2.173852 2.150295 3.079331 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 H 1.073948 1.834298 0.000000 14 C 2.456570 3.431702 2.712115 0.000000 15 H 3.421294 4.298950 3.801074 1.111269 0.000000 16 H 2.735736 3.801175 2.578200 1.016813 1.834486 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 -1.538881 -0.138707 0.179599 2 1 0 -2.304070 -0.229012 0.930039 3 6 0 -0.935714 -1.303566 -0.275375 4 1 0 -1.218972 -2.265263 0.105031 5 1 0 -0.165455 -1.274360 -1.023181 6 6 0 -1.218638 1.135579 -0.270173 7 1 0 -1.714550 2.005017 0.114430 8 1 0 -0.462529 1.286662 -1.017714 9 6 0 1.570782 0.127422 -0.171248 10 1 0 2.341267 0.185750 -0.919433 11 6 0 1.188792 -1.132454 0.269781 12 1 0 1.643250 -2.022498 -0.118928 13 1 0 0.424454 -1.251752 1.014710 14 6 0 0.909203 1.308139 0.261353 15 1 0 1.353055 2.266506 -0.084254 16 1 0 0.250276 1.320473 1.035674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6985342 3.5136196 2.1859611 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.1521176249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.513513877 A.U. after 14 cycles Convg = 0.2404D-08 -V/T = 2.0014 ********************************************************************** 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 -- -11.17450 -11.17386 -11.17210 -11.17169 -11.16911 Alpha occ. eigenvalues -- -11.16596 -1.10032 -1.03865 -0.96719 -0.87504 Alpha occ. eigenvalues -- -0.79335 -0.73640 -0.66417 -0.64304 -0.61218 Alpha occ. eigenvalues -- -0.60524 -0.54546 -0.53437 -0.52049 -0.51380 Alpha occ. eigenvalues -- -0.43305 -0.32674 -0.24933 Alpha virt. eigenvalues -- 0.10993 0.16584 0.27986 0.28258 0.31602 Alpha virt. eigenvalues -- 0.31968 0.32635 0.34980 0.35892 0.37896 Alpha virt. eigenvalues -- 0.38636 0.39132 0.40165 0.51265 0.54445 Alpha virt. eigenvalues -- 0.55324 0.60823 0.83325 0.90080 0.92901 Alpha virt. eigenvalues -- 0.93454 0.98504 1.02539 1.04988 1.06212 Alpha virt. eigenvalues -- 1.06512 1.06911 1.15412 1.16641 1.19218 Alpha virt. eigenvalues -- 1.19988 1.25725 1.29388 1.32676 1.33840 Alpha virt. eigenvalues -- 1.35507 1.36757 1.40380 1.41546 1.43243 Alpha virt. eigenvalues -- 1.47869 1.58073 1.64723 1.66465 1.69387 Alpha virt. eigenvalues -- 1.78818 1.86464 1.91651 2.13388 2.18573 Alpha virt. eigenvalues -- 2.23931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283542 0.406419 0.434283 -0.045986 -0.046891 0.418366 2 H 0.406419 0.445918 -0.038701 -0.001365 0.001654 -0.038326 3 C 0.434283 -0.038701 5.457987 0.391048 0.404176 -0.094444 4 H -0.045986 -0.001365 0.391048 0.453597 -0.018643 0.002253 5 H -0.046891 0.001654 0.404176 -0.018643 0.429909 0.001809 6 C 0.418366 -0.038326 -0.094444 0.002253 0.001809 5.429367 7 H -0.046583 -0.001369 0.002262 -0.000038 -0.000005 0.392100 8 H -0.047665 0.001642 0.001974 -0.000012 0.001187 0.400668 9 C -0.004636 -0.000115 -0.032765 0.000972 -0.016109 -0.024872 10 H -0.000104 0.000000 0.000046 -0.000006 0.000067 0.000006 11 C -0.030016 0.000028 0.000888 -0.004725 -0.029064 -0.007258 12 H 0.000952 -0.000004 -0.003807 0.000043 -0.001208 0.000035 13 H -0.015413 0.000038 -0.028526 -0.001446 -0.007221 0.000193 14 C -0.031902 0.000046 -0.009700 0.000073 0.000452 0.028120 15 H 0.000769 -0.000004 0.000066 0.000000 -0.000011 -0.003504 16 H -0.011904 0.000049 0.000410 -0.000005 0.000052 -0.028312 7 8 9 10 11 12 1 C -0.046583 -0.047665 -0.004636 -0.000104 -0.030016 0.000952 2 H -0.001369 0.001642 -0.000115 0.000000 0.000028 -0.000004 3 C 0.002262 0.001974 -0.032765 0.000046 0.000888 -0.003807 4 H -0.000038 -0.000012 0.000972 -0.000006 -0.004725 0.000043 5 H -0.000005 0.001187 -0.016109 0.000067 -0.029064 -0.001208 6 C 0.392100 0.400668 -0.024872 0.000006 -0.007258 0.000035 7 H 0.453616 -0.018499 0.000673 -0.000002 0.000037 0.000000 8 H -0.018499 0.423976 -0.012964 0.000105 0.000371 -0.000002 9 C 0.000673 -0.012964 5.269959 0.407547 0.428898 -0.045585 10 H -0.000002 0.000105 0.407547 0.442373 -0.041117 -0.001199 11 C 0.000037 0.000371 0.428898 -0.041117 5.466128 0.388892 12 H 0.000000 -0.000002 -0.045585 -0.001199 0.388892 0.455125 13 H -0.000001 0.000050 -0.045043 0.001633 0.403746 -0.018805 14 C -0.003128 -0.028831 0.425342 -0.032748 -0.100386 0.002375 15 H 0.000026 -0.001409 -0.048675 -0.001698 0.002714 -0.000043 16 H -0.000519 -0.004812 -0.041920 0.001329 0.001836 -0.000017 13 14 15 16 1 C -0.015413 -0.031902 0.000769 -0.011904 2 H 0.000038 0.000046 -0.000004 0.000049 3 C -0.028526 -0.009700 0.000066 0.000410 4 H -0.001446 0.000073 0.000000 -0.000005 5 H -0.007221 0.000452 -0.000011 0.000052 6 C 0.000193 0.028120 -0.003504 -0.028312 7 H -0.000001 -0.003128 0.000026 -0.000519 8 H 0.000050 -0.028831 -0.001409 -0.004812 9 C -0.045043 0.425342 -0.048675 -0.041920 10 H 0.001633 -0.032748 -0.001698 0.001329 11 C 0.403746 -0.100386 0.002714 0.001836 12 H -0.018805 0.002375 -0.000043 -0.000017 13 H 0.428317 0.001410 -0.000016 0.001001 14 C 0.001410 5.448509 0.386624 0.406264 15 H -0.000016 0.386624 0.467958 -0.017138 16 H 0.001001 0.406264 -0.017138 0.410121 Mulliken atomic charges: 1 1 C -0.263231 2 H 0.224089 3 C -0.485198 4 H 0.224239 5 H 0.279844 6 C -0.476201 7 H 0.221430 8 H 0.284221 9 C -0.260708 10 H 0.223767 11 C -0.480970 12 H 0.223249 13 H 0.280083 14 C -0.492521 15 H 0.214342 16 H 0.283565 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039142 3 C 0.018885 6 C 0.029449 9 C -0.036941 11 C 0.022361 14 C 0.005387 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 609.7606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1173 Y= -0.0649 Z= 0.1277 Tot= 0.1851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2866 YY= -35.1840 ZZ= -41.1194 XY= -0.6237 XZ= -5.9461 YZ= -0.3031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7566 YY= 4.3460 ZZ= -1.5894 XY= -0.6237 XZ= -5.9461 YZ= -0.3031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3781 YYY= -0.6780 ZZZ= 0.5158 XYY= 0.2943 XXY= 0.7634 XXZ= -0.0369 XZZ= 0.2641 YZZ= 0.1825 YYZ= 0.4904 XYZ= 0.3603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.2184 YYYY= -311.7535 ZZZZ= -78.7355 XXXY= -3.3668 XXXZ= -31.4347 YYYX= -1.3116 YYYZ= -1.6571 ZZZX= -10.5213 ZZZY= -0.2345 XXYY= -121.0920 XXZZ= -89.4133 YYZZ= -72.6043 XXYZ= -0.3280 YYXZ= -10.0082 ZZXY= 0.0073 N-N= 2.271521176249D+02 E-N=-9.921592946673D+02 KE= 2.312000843731D+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 -0.005194544 -0.001520310 -0.022856214 2 1 -0.000233728 -0.000484173 0.002574456 3 6 0.017104969 -0.003679303 -0.015289859 4 1 0.000287685 0.000248794 -0.000173628 5 1 0.001007559 0.020154015 -0.035146808 6 6 -0.014099840 -0.011685573 -0.008315096 7 1 -0.000348292 -0.001112105 0.002844196 8 1 0.006232121 0.016587056 -0.036306328 9 6 0.011820869 0.027463051 0.015994094 10 1 0.004331909 0.001217850 -0.001112860 11 6 0.015922413 -0.002545189 0.016948683 12 1 -0.000521414 -0.000059903 0.000532171 13 1 -0.007689948 -0.019122565 0.034418128 14 6 -0.022231227 -0.073380070 0.004710846 15 1 -0.012395675 0.023596145 -0.005073687 16 1 0.006007144 0.024322281 0.046251905 ------------------------------------------------------------------- Cartesian Forces: Max 0.073380070 RMS 0.019104898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032221330 RMS 0.007518379 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 --- 0.02121 0.02559 0.02800 0.02968 0.03094 Eigenvalues --- 0.03459 0.03658 0.04433 0.04539 0.04744 Eigenvalues --- 0.04931 0.05231 0.06087 0.06492 0.07779 Eigenvalues --- 0.08908 0.09908 0.11074 0.11811 0.12470 Eigenvalues --- 0.12805 0.14321 0.14603 0.15337 0.15660 Eigenvalues --- 0.16618 0.30534 0.31173 0.31990 0.32466 Eigenvalues --- 0.36536 0.36536 0.36942 0.36942 0.36944 Eigenvalues --- 0.37182 0.38892 0.40233 0.42028 0.44929 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=-3.62110994D-02 EMin= 2.12070837D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.02433842 RMS(Int)= 0.00071283 Iteration 2 RMS(Cart)= 0.00043425 RMS(Int)= 0.00039695 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00039695 Iteration 1 RMS(Cart)= 0.00005051 RMS(Int)= 0.00006687 Iteration 2 RMS(Cart)= 0.00002827 RMS(Int)= 0.00007460 Iteration 3 RMS(Cart)= 0.00001591 RMS(Int)= 0.00008458 Iteration 4 RMS(Cart)= 0.00000901 RMS(Int)= 0.00009147 Iteration 5 RMS(Cart)= 0.00000513 RMS(Int)= 0.00009571 Iteration 6 RMS(Cart)= 0.00000294 RMS(Int)= 0.00009822 Iteration 7 RMS(Cart)= 0.00000169 RMS(Int)= 0.00009969 Iteration 8 RMS(Cart)= 0.00000098 RMS(Int)= 0.00010054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00019 0.00000 0.00031 0.00031 2.03282 R2 2.62373 -0.01778 0.00000 -0.02131 -0.02145 2.60228 R3 2.62438 -0.00903 0.00000 -0.01029 -0.01024 2.61414 R4 4.54752 0.00718 0.00000 0.05093 0.05080 4.59832 R5 2.02633 -0.00010 0.00000 -0.00016 -0.00016 2.02617 R6 2.02947 -0.01269 0.00000 -0.02902 -0.02891 2.00056 R7 4.15740 0.00618 0.00000 0.00000 0.00001 4.15740 R8 3.54396 0.02057 0.00000 0.10173 0.10151 3.64547 R9 4.51376 0.00851 0.00000 0.05765 0.05772 4.57147 R10 3.54840 0.01838 0.00000 0.09999 0.09990 3.64830 R11 2.02630 -0.00029 0.00000 -0.00048 -0.00048 2.02583 R12 2.02945 -0.00800 0.00000 -0.02121 -0.02042 2.00903 R13 4.15740 0.00567 0.00000 0.00000 -0.00001 4.15739 R14 3.73054 0.02143 0.00000 0.12666 0.12878 3.85931 R15 3.54449 0.01964 0.00000 0.13290 0.13255 3.67704 R16 2.03251 -0.00150 0.00000 -0.00245 -0.00245 2.03007 R17 2.62373 -0.01427 0.00000 -0.01836 -0.01866 2.60507 R18 2.68509 -0.03222 0.00000 -0.04594 -0.04581 2.63928 R19 2.02633 0.00040 0.00000 0.00065 0.00065 2.02699 R20 2.02947 -0.01063 0.00000 -0.02766 -0.02781 2.00166 R21 2.09999 -0.02510 0.00000 -0.04570 -0.04570 2.05430 R22 1.92150 0.02972 0.00000 0.04264 0.04326 1.96476 A1 2.05699 0.00070 0.00000 0.01019 0.01027 2.06725 A2 2.05676 0.00160 0.00000 0.00223 0.00224 2.05900 A3 1.87493 -0.00076 0.00000 -0.01253 -0.01279 1.86214 A4 2.16944 -0.00230 0.00000 -0.01242 -0.01259 2.15685 A5 1.92693 -0.00493 0.00000 -0.01692 -0.01698 1.90995 A6 2.11933 0.00001 0.00000 -0.00117 -0.00120 2.11813 A7 2.11407 0.00163 0.00000 -0.00141 -0.00205 2.11202 A8 1.84737 -0.00247 0.00000 -0.00908 -0.00921 1.83816 A9 2.04978 -0.00164 0.00000 0.00261 0.00261 2.05240 A10 1.81002 0.00058 0.00000 -0.00275 -0.00315 1.80686 A11 1.54312 0.00081 0.00000 0.00165 0.00177 1.54489 A12 1.52885 0.00223 0.00000 0.04234 0.04241 1.57126 A13 1.86392 -0.00526 0.00000 -0.03706 -0.03731 1.82661 A14 2.11904 -0.00165 0.00000 -0.00833 -0.00857 2.11047 A15 2.11399 0.00285 0.00000 0.01358 0.01281 2.12680 A16 1.78929 0.00043 0.00000 0.00444 0.00407 1.79335 A17 1.61410 -0.00442 0.00000 -0.00678 -0.00645 1.60765 A18 2.05016 -0.00120 0.00000 -0.00521 -0.00597 2.04419 A19 1.87241 -0.00059 0.00000 -0.00850 -0.00857 1.86384 A20 1.60173 -0.00368 0.00000 -0.01262 -0.01231 1.58942 A21 1.49411 0.01430 0.00000 0.07598 0.07506 1.56917 A22 1.88014 -0.00177 0.00000 -0.01335 -0.01339 1.86675 A23 1.83156 0.00230 0.00000 0.00540 0.00508 1.83664 A24 2.05699 0.00092 0.00000 0.01504 0.01518 2.07217 A25 2.09470 -0.00538 0.00000 -0.01984 -0.01985 2.07485 A26 2.12848 0.00457 0.00000 0.00473 0.00459 2.13308 A27 1.83128 -0.00211 0.00000 -0.00568 -0.00574 1.82554 A28 1.82853 -0.00087 0.00000 -0.00564 -0.00592 1.82261 A29 1.56412 -0.00020 0.00000 -0.00071 -0.00052 1.56360 A30 1.52671 0.00273 0.00000 0.04274 0.04283 1.56955 A31 2.11933 0.00011 0.00000 -0.00130 -0.00129 2.11805 A32 2.11407 0.00232 0.00000 0.00121 0.00034 2.11441 A33 2.04978 -0.00242 0.00000 0.00011 0.00025 2.05003 A34 1.86353 -0.00724 0.00000 -0.03897 -0.03898 1.82454 A35 1.88767 -0.00307 0.00000 -0.01579 -0.01576 1.87192 A36 1.95931 -0.00566 0.00000 -0.02342 -0.02334 1.93598 A37 1.69449 -0.00090 0.00000 -0.01426 -0.01360 1.68089 A38 1.66081 -0.00306 0.00000 -0.01735 -0.01700 1.64381 A39 1.61633 0.00550 0.00000 0.06142 0.06017 1.67650 A40 2.02192 0.00677 0.00000 0.02167 0.02136 2.04328 A41 2.14559 -0.00510 0.00000 -0.01429 -0.01393 2.13166 A42 2.07739 -0.00225 0.00000 -0.01711 -0.01738 2.06001 D1 -0.00004 0.00035 0.00000 0.01010 0.01008 0.01004 D2 -3.14098 -0.00423 0.00000 -0.02998 -0.02997 3.11223 D3 -2.05121 0.00165 0.00000 0.02212 0.02266 -2.02855 D4 3.14099 -0.00035 0.00000 -0.00291 -0.00302 3.13797 D5 0.00004 -0.00492 0.00000 -0.04299 -0.04307 -0.04302 D6 1.08981 0.00095 0.00000 0.00910 0.00956 1.09937 D7 0.00007 -0.00099 0.00000 -0.01403 -0.01402 -0.01395 D8 3.14098 0.00589 0.00000 0.05104 0.05149 -3.09072 D9 2.08542 -0.00240 0.00000 -0.02656 -0.02701 2.05841 D10 1.63364 -0.00817 0.00000 -0.03370 -0.03297 1.60067 D11 -3.14095 -0.00030 0.00000 -0.00102 -0.00098 3.14125 D12 -0.00004 0.00659 0.00000 0.06405 0.06452 0.06448 D13 -1.05560 -0.00170 0.00000 -0.01355 -0.01398 -1.06958 D14 -1.50738 -0.00747 0.00000 -0.02069 -0.01994 -1.52731 D15 -2.16252 0.00316 0.00000 0.01656 0.01653 -2.14599 D16 0.97839 0.01004 0.00000 0.08164 0.08203 1.06042 D17 -0.07717 0.00175 0.00000 0.00403 0.00353 -0.07364 D18 -0.52895 -0.00402 0.00000 -0.00311 -0.00242 -0.53137 D19 -3.11549 0.00132 0.00000 -0.00830 -0.00823 -3.12372 D20 -0.85142 -0.00073 0.00000 -0.02690 -0.02631 -0.87772 D21 0.99992 0.00417 0.00000 0.03973 0.03938 1.03930 D22 -2.14105 -0.00023 0.00000 0.00120 0.00079 -2.14025 D23 -0.62328 0.00197 0.00000 0.02500 0.02484 -0.59844 D24 -0.85779 -0.00068 0.00000 -0.01282 -0.01299 -0.87079 D25 -3.10801 0.00084 0.00000 -0.00501 -0.00513 -3.11314 D26 -3.10649 0.00033 0.00000 -0.00499 -0.00495 -3.11144 D27 0.92649 0.00185 0.00000 0.00282 0.00291 0.92940 D28 -3.11891 0.00299 0.00000 -0.00278 -0.00289 -3.12180 D29 -0.86804 -0.00315 0.00000 -0.03143 -0.03152 -0.89956 D30 0.83290 0.00111 0.00000 0.01259 0.01266 0.84556 D31 3.08525 0.00333 0.00000 0.01095 0.01128 3.09652 D32 3.08292 -0.00089 0.00000 0.00079 0.00038 3.08331 D33 -0.94791 0.00132 0.00000 -0.00085 -0.00101 -0.94892 D34 -2.06242 0.00438 0.00000 0.02830 0.02847 -2.03395 D35 -0.00004 0.00153 0.00000 0.01522 0.01507 0.01504 D36 -3.14098 -0.00291 0.00000 -0.02654 -0.02694 3.11527 D37 0.99581 0.00567 0.00000 0.02642 0.02648 1.02229 D38 3.05819 0.00283 0.00000 0.01335 0.01309 3.07129 D39 -0.08275 -0.00162 0.00000 -0.02842 -0.02892 -0.11167 D40 -0.07383 0.00099 0.00000 0.00545 0.00526 -0.06858 D41 -0.55805 0.00350 0.00000 0.01141 0.01173 -0.54632 D42 -2.29044 0.00603 0.00000 0.03386 0.03395 -2.25648 D43 1.14834 0.00846 0.00000 0.07314 0.07218 1.22052 D44 2.04154 -0.00301 0.00000 -0.02093 -0.02104 2.02051 D45 1.55733 -0.00050 0.00000 -0.01497 -0.01456 1.54277 D46 -0.17506 0.00203 0.00000 0.00748 0.00766 -0.16740 D47 -3.01947 0.00446 0.00000 0.04676 0.04588 -2.97358 D48 -1.01492 -0.00464 0.00000 -0.02067 -0.02069 -1.03561 D49 -1.49914 -0.00212 0.00000 -0.01471 -0.01421 -1.51335 D50 3.05166 0.00040 0.00000 0.00774 0.00801 3.05966 D51 0.20725 0.00283 0.00000 0.04702 0.04623 0.25348 D52 -0.61783 0.00282 0.00000 0.02412 0.02388 -0.59395 D53 0.98278 0.00575 0.00000 0.04282 0.04262 1.02540 D54 -2.15819 0.00148 0.00000 0.00266 0.00220 -2.15599 Item Value Threshold Converged? Maximum Force 0.032052 0.000450 NO RMS Force 0.007497 0.000300 NO Maximum Displacement 0.135036 0.001800 NO RMS Displacement 0.024387 0.001200 NO Predicted change in Energy=-1.837447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126016 1.321030 0.720826 2 1 0 0.256441 2.346796 1.017423 3 6 0 -1.153425 0.855641 0.514036 4 1 0 -2.005880 1.494817 0.634020 5 1 0 -1.327227 -0.139012 0.195918 6 6 0 1.257080 0.536554 0.583233 7 1 0 2.233928 0.943524 0.754628 8 1 0 1.203662 -0.471390 0.249405 9 6 0 -0.351992 -1.515474 1.929818 10 1 0 -0.490598 -2.538508 1.632769 11 6 0 -1.459051 -0.701186 2.038141 12 1 0 -2.446544 -1.073250 1.845855 13 1 0 -1.369220 0.306859 2.350796 14 6 0 0.947537 -1.031239 2.095246 15 1 0 1.753961 -1.759791 2.069771 16 1 0 1.141680 -0.102150 2.519613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075722 0.000000 3 C 1.377069 2.112976 0.000000 4 H 2.140729 2.447645 1.072204 0.000000 5 H 2.125832 3.059758 1.058650 1.822609 0.000000 6 C 1.383344 2.113475 2.432518 3.401141 2.699082 7 H 2.141715 2.438993 3.397023 4.277200 3.763756 8 H 2.143905 3.070709 2.717886 3.783525 2.553181 9 C 3.120242 4.014946 2.875573 3.671007 2.419120 10 H 4.013462 4.980252 3.634715 4.422815 2.919258 11 C 2.887405 3.643483 2.200003 2.663270 1.930596 12 H 3.690031 4.437245 2.677036 2.873621 2.201810 13 H 2.433325 2.929505 1.929097 2.182636 2.200923 14 C 2.845539 3.612539 3.236446 4.151965 3.094845 15 H 3.736484 4.496005 4.208764 5.175932 3.953729 16 H 2.508515 3.006253 3.194873 4.001612 3.390637 6 7 8 9 10 6 C 0.000000 7 H 1.072022 0.000000 8 H 1.063131 1.821724 0.000000 9 C 2.934830 3.756957 2.516736 0.000000 10 H 3.689432 4.507629 3.009516 1.074266 0.000000 11 C 3.320561 4.241529 3.215964 1.378543 2.116124 12 H 4.231137 5.212002 4.029254 2.142372 2.453184 13 H 3.174034 3.991963 3.411926 2.129055 3.063274 14 C 2.199995 2.711411 1.945806 1.396648 2.134005 15 H 2.780268 3.044320 2.297071 2.124692 2.415661 16 H 2.042260 2.324136 2.300874 2.139253 3.063766 11 12 13 14 15 11 C 0.000000 12 H 1.072636 0.000000 13 H 1.059234 1.822167 0.000000 14 C 2.429786 3.403490 2.687596 0.000000 15 H 3.383060 4.262126 3.755566 1.087087 0.000000 16 H 2.711911 3.777875 2.549590 1.039704 1.823464 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 -1.535464 -0.099559 0.188501 2 1 0 -2.285264 -0.159925 0.957484 3 6 0 -0.975787 -1.269216 -0.275158 4 1 0 -1.279739 -2.223428 0.107875 5 1 0 -0.253804 -1.258967 -1.049353 6 6 0 -1.175398 1.155091 -0.269588 7 1 0 -1.639787 2.038569 0.121616 8 1 0 -0.475018 1.284595 -1.058857 9 6 0 1.557276 0.088497 -0.179601 10 1 0 2.306250 0.140287 -0.947977 11 6 0 1.152617 -1.150693 0.268773 12 1 0 1.579453 -2.053035 -0.123831 13 1 0 0.434166 -1.246058 1.041244 14 6 0 0.957176 1.271198 0.258262 15 1 0 1.392706 2.204853 -0.088666 16 1 0 0.338513 1.301204 1.093332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7538625 3.5324676 2.2145227 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.1389432659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.534504086 A.U. after 13 cycles Convg = 0.2853D-08 -V/T = 2.0008 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 -0.001589962 0.002198460 -0.020324751 2 1 -0.000506432 -0.000850631 0.003161091 3 6 0.008459029 0.001863650 -0.010429408 4 1 -0.000240548 -0.000116944 -0.000328615 5 1 -0.001394617 0.008883333 -0.035386099 6 6 -0.006270821 -0.011199983 -0.001912075 7 1 0.000377083 -0.001276505 0.002311769 8 1 0.004508663 0.010010213 -0.034817492 9 6 0.003718811 0.014136961 0.012695856 10 1 0.001080501 0.000345839 -0.002404109 11 6 0.006711613 -0.005628987 0.011668370 12 1 -0.000389708 0.000326375 0.000549797 13 1 -0.006376206 -0.008169899 0.034543386 14 6 -0.008567270 -0.028379539 0.011091524 15 1 -0.001872188 0.012235332 -0.004989881 16 1 0.002352052 0.005622323 0.034570637 ------------------------------------------------------------------- Cartesian Forces: Max 0.035386099 RMS 0.012718910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017783066 RMS 0.004867428 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=-1.84D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0903D+00 Trust test= 1.14D+00 RLast= 3.63D-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)= 0.04682689 RMS(Int)= 0.00755804 Iteration 2 RMS(Cart)= 0.00555409 RMS(Int)= 0.00227300 Iteration 3 RMS(Cart)= 0.00002930 RMS(Int)= 0.00227276 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00227276 Iteration 1 RMS(Cart)= 0.00023778 RMS(Int)= 0.00031718 Iteration 2 RMS(Cart)= 0.00013435 RMS(Int)= 0.00035374 Iteration 3 RMS(Cart)= 0.00007641 RMS(Int)= 0.00040151 Iteration 4 RMS(Cart)= 0.00004373 RMS(Int)= 0.00043497 Iteration 5 RMS(Cart)= 0.00002518 RMS(Int)= 0.00045580 Iteration 6 RMS(Cart)= 0.00001458 RMS(Int)= 0.00046830 Iteration 7 RMS(Cart)= 0.00000848 RMS(Int)= 0.00047570 Iteration 8 RMS(Cart)= 0.00000496 RMS(Int)= 0.00048005 Iteration 9 RMS(Cart)= 0.00000291 RMS(Int)= 0.00048260 Iteration 10 RMS(Cart)= 0.00000171 RMS(Int)= 0.00048409 Iteration 11 RMS(Cart)= 0.00000101 RMS(Int)= 0.00048497 Iteration 12 RMS(Cart)= 0.00000060 RMS(Int)= 0.00048549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03282 0.00000 0.00061 0.00000 0.00061 2.03343 R2 2.60228 -0.00710 -0.04290 0.00000 -0.04372 2.55856 R3 2.61414 -0.00122 -0.02047 0.00000 -0.02008 2.59406 R4 4.59832 0.00770 0.10161 0.00000 0.10083 4.69915 R5 2.02617 0.00008 -0.00032 0.00000 -0.00032 2.02585 R6 2.00056 -0.00204 -0.05782 0.00000 -0.05720 1.94336 R7 4.15740 0.00536 0.00001 0.00000 0.00000 4.15740 R8 3.64547 0.01704 0.20301 0.00000 0.20123 3.84669 R9 4.57147 0.00844 0.11543 0.00000 0.11576 4.68723 R10 3.64830 0.01592 0.19980 0.00000 0.19883 3.84713 R11 2.02583 0.00023 -0.00095 0.00000 -0.00095 2.02488 R12 2.00903 -0.00255 -0.04085 0.00000 -0.03651 1.97252 R13 4.15739 0.00129 -0.00002 0.00000 0.00000 4.15739 R14 3.85931 0.01742 0.25755 0.00000 0.26823 4.12754 R15 3.67704 0.01778 0.26509 0.00000 0.26241 3.93945 R16 2.03007 0.00020 -0.00489 0.00000 -0.00489 2.02518 R17 2.60507 -0.00618 -0.03733 0.00000 -0.03927 2.56580 R18 2.63928 -0.01017 -0.09162 0.00000 -0.09087 2.54841 R19 2.02699 0.00015 0.00131 0.00000 0.00131 2.02830 R20 2.00166 -0.00132 -0.05561 0.00000 -0.05651 1.94516 R21 2.05430 -0.00947 -0.09139 0.00000 -0.09139 1.96290 R22 1.96476 0.01172 0.08652 0.00000 0.08839 2.05314 A1 2.06725 0.00047 0.02053 0.00000 0.02111 2.08837 A2 2.05900 0.00039 0.00448 0.00000 0.00453 2.06353 A3 1.86214 -0.00229 -0.02558 0.00000 -0.02714 1.83501 A4 2.15685 -0.00086 -0.02517 0.00000 -0.02624 2.13061 A5 1.90995 -0.00174 -0.03396 0.00000 -0.03409 1.87587 A6 2.11813 0.00057 -0.00241 0.00000 -0.00265 2.11548 A7 2.11202 0.00058 -0.00410 0.00000 -0.00785 2.10416 A8 1.83816 -0.00229 -0.01842 0.00000 -0.01923 1.81894 A9 2.05240 -0.00127 0.00523 0.00000 0.00522 2.05761 A10 1.80686 -0.00003 -0.00631 0.00000 -0.00877 1.79809 A11 1.54489 -0.00023 0.00355 0.00000 0.00394 1.54883 A12 1.57126 0.00441 0.08483 0.00000 0.08549 1.65676 A13 1.82661 -0.00603 -0.07463 0.00000 -0.07639 1.75022 A14 2.11047 -0.00062 -0.01713 0.00000 -0.01849 2.09198 A15 2.12680 0.00075 0.02563 0.00000 0.02054 2.14734 A16 1.79335 0.00007 0.00813 0.00000 0.00578 1.79913 A17 1.60765 -0.00234 -0.01290 0.00000 -0.01080 1.59684 A18 2.04419 -0.00051 -0.01194 0.00000 -0.01624 2.02795 A19 1.86384 -0.00180 -0.01715 0.00000 -0.01767 1.84616 A20 1.58942 -0.00246 -0.02461 0.00000 -0.02296 1.56646 A21 1.56917 0.01094 0.15012 0.00000 0.14467 1.71385 A22 1.86675 -0.00327 -0.02678 0.00000 -0.02702 1.83974 A23 1.83664 0.00255 0.01017 0.00000 0.00840 1.84504 A24 2.07217 -0.00021 0.03037 0.00000 0.03126 2.10343 A25 2.07485 -0.00289 -0.03970 0.00000 -0.03981 2.03505 A26 2.13308 0.00318 0.00918 0.00000 0.00835 2.14142 A27 1.82554 -0.00193 -0.01148 0.00000 -0.01187 1.81367 A28 1.82261 -0.00080 -0.01183 0.00000 -0.01349 1.80912 A29 1.56360 -0.00101 -0.00103 0.00000 -0.00013 1.56348 A30 1.56955 0.00477 0.08566 0.00000 0.08643 1.65597 A31 2.11805 0.00067 -0.00257 0.00000 -0.00253 2.11552 A32 2.11441 0.00056 0.00067 0.00000 -0.00459 2.10982 A33 2.05003 -0.00136 0.00049 0.00000 0.00117 2.05120 A34 1.82454 -0.00666 -0.07796 0.00000 -0.07838 1.74616 A35 1.87192 -0.00323 -0.03151 0.00000 -0.03130 1.84062 A36 1.93598 -0.00471 -0.04667 0.00000 -0.04619 1.88978 A37 1.68089 -0.00286 -0.02721 0.00000 -0.02370 1.65719 A38 1.64381 -0.00286 -0.03400 0.00000 -0.03204 1.61177 A39 1.67650 0.00699 0.12034 0.00000 0.11329 1.78978 A40 2.04328 0.00554 0.04271 0.00000 0.04083 2.08411 A41 2.13166 -0.00357 -0.02786 0.00000 -0.02522 2.10644 A42 2.06001 -0.00244 -0.03477 0.00000 -0.03633 2.02368 D1 0.01004 0.00052 0.02015 0.00000 0.02000 0.03004 D2 3.11223 -0.00326 -0.05995 0.00000 -0.05991 3.05232 D3 -2.02855 0.00208 0.04531 0.00000 0.04852 -1.98003 D4 3.13797 0.00000 -0.00603 0.00000 -0.00665 3.13132 D5 -0.04302 -0.00377 -0.08613 0.00000 -0.08656 -0.12958 D6 1.09937 0.00156 0.01913 0.00000 0.02187 1.12125 D7 -0.01395 -0.00118 -0.02803 0.00000 -0.02782 -0.04176 D8 -3.09072 0.00597 0.10297 0.00000 0.10548 -2.98524 D9 2.05841 -0.00384 -0.05403 0.00000 -0.05665 2.00175 D10 1.60067 -0.00550 -0.06594 0.00000 -0.06168 1.53899 D11 3.14125 -0.00066 -0.00197 0.00000 -0.00166 3.13959 D12 0.06448 0.00648 0.12904 0.00000 0.13164 0.19612 D13 -1.06958 -0.00332 -0.02796 0.00000 -0.03049 -1.10008 D14 -1.52731 -0.00498 -0.03987 0.00000 -0.03552 -1.56283 D15 -2.14599 0.00312 0.03306 0.00000 0.03297 -2.11302 D16 1.06042 0.01026 0.16406 0.00000 0.16627 1.22669 D17 -0.07364 0.00046 0.00706 0.00000 0.00414 -0.06950 D18 -0.53137 -0.00120 -0.00485 0.00000 -0.00089 -0.53226 D19 -3.12372 0.00072 -0.01645 0.00000 -0.01634 -3.14005 D20 -0.87772 -0.00153 -0.05262 0.00000 -0.04934 -0.92706 D21 1.03930 0.00291 0.07876 0.00000 0.07643 1.11573 D22 -2.14025 -0.00069 0.00159 0.00000 -0.00105 -2.14130 D23 -0.59844 0.00137 0.04968 0.00000 0.04861 -0.54983 D24 -0.87079 -0.00023 -0.02599 0.00000 -0.02707 -0.89786 D25 -3.11314 0.00045 -0.01026 0.00000 -0.01104 -3.12418 D26 -3.11144 0.00032 -0.00990 0.00000 -0.00979 -3.12123 D27 0.92940 0.00100 0.00583 0.00000 0.00624 0.93564 D28 -3.12180 0.00101 -0.00579 0.00000 -0.00654 -3.12835 D29 -0.89956 -0.00281 -0.06304 0.00000 -0.06359 -0.96314 D30 0.84556 0.00136 0.02533 0.00000 0.02577 0.87133 D31 3.09652 0.00274 0.02255 0.00000 0.02447 3.12099 D32 3.08331 -0.00027 0.00077 0.00000 -0.00160 3.08170 D33 -0.94892 0.00111 -0.00201 0.00000 -0.00291 -0.95183 D34 -2.03395 0.00330 0.05693 0.00000 0.05801 -1.97594 D35 0.01504 0.00107 0.03015 0.00000 0.02928 0.04432 D36 3.11527 -0.00286 -0.05387 0.00000 -0.05602 3.05926 D37 1.02229 0.00423 0.05297 0.00000 0.05336 1.07566 D38 3.07129 0.00199 0.02618 0.00000 0.02463 3.09592 D39 -0.11167 -0.00193 -0.05783 0.00000 -0.06066 -0.17233 D40 -0.06858 0.00084 0.01051 0.00000 0.00916 -0.05942 D41 -0.54632 0.00204 0.02347 0.00000 0.02516 -0.52116 D42 -2.25648 0.00580 0.06791 0.00000 0.06836 -2.18813 D43 1.22052 0.00773 0.14435 0.00000 0.13903 1.35954 D44 2.02051 -0.00322 -0.04207 0.00000 -0.04284 1.97767 D45 1.54277 -0.00202 -0.02912 0.00000 -0.02684 1.51593 D46 -0.16740 0.00174 0.01532 0.00000 0.01636 -0.15104 D47 -2.97358 0.00366 0.09177 0.00000 0.08703 -2.88656 D48 -1.03561 -0.00428 -0.04138 0.00000 -0.04161 -1.07723 D49 -1.51335 -0.00308 -0.02842 0.00000 -0.02562 -1.53897 D50 3.05966 0.00068 0.01602 0.00000 0.01758 3.07725 D51 0.25348 0.00261 0.09246 0.00000 0.08825 0.34173 D52 -0.59395 0.00157 0.04777 0.00000 0.04638 -0.54757 D53 1.02540 0.00395 0.08525 0.00000 0.08373 1.10913 D54 -2.15599 0.00022 0.00439 0.00000 0.00141 -2.15459 Item Value Threshold Converged? Maximum Force 0.017355 0.000450 NO RMS Force 0.004849 0.000300 NO Maximum Displacement 0.268619 0.001800 NO RMS Displacement 0.049041 0.001200 NO Predicted change in Energy=-2.500482D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115346 1.301746 0.708635 2 1 0 0.260615 2.317164 1.033746 3 6 0 -1.139215 0.840061 0.494021 4 1 0 -1.993558 1.476112 0.615649 5 1 0 -1.291189 -0.101272 0.108836 6 6 0 1.220871 0.499958 0.569682 7 1 0 2.197832 0.902919 0.746668 8 1 0 1.185426 -0.447407 0.132895 9 6 0 -0.340155 -1.485341 1.934256 10 1 0 -0.445695 -2.500243 1.606647 11 6 0 -1.428846 -0.683023 2.054899 12 1 0 -2.417657 -1.055072 1.865516 13 1 0 -1.343876 0.268940 2.437092 14 6 0 0.918801 -1.036883 2.114628 15 1 0 1.710842 -1.707188 2.066568 16 1 0 1.106826 -0.117250 2.661760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076046 0.000000 3 C 1.353933 2.105388 0.000000 4 H 2.118142 2.442022 1.072034 0.000000 5 H 2.075225 3.018673 1.028383 1.799534 0.000000 6 C 1.372719 2.107055 2.385665 3.359694 2.623796 7 H 2.120673 2.415638 3.347187 4.232430 3.686258 8 H 2.129808 3.051174 2.681779 3.746854 2.500802 9 C 3.078552 3.953592 2.849609 3.639048 2.480377 10 H 3.946683 4.902499 3.588389 4.380565 2.951840 11 C 2.852413 3.591400 2.200003 2.655599 2.035815 12 H 3.648160 4.385996 2.665885 2.854631 2.294469 13 H 2.486681 2.956180 2.035581 2.279694 2.358094 14 C 2.844564 3.584850 3.222533 4.128428 3.127719 15 H 3.666507 4.400601 4.133304 5.095208 3.927323 16 H 2.609843 3.048421 3.265002 4.041999 3.502592 6 7 8 9 10 6 C 0.000000 7 H 1.071519 0.000000 8 H 1.043811 1.795846 0.000000 9 C 2.870588 3.681783 2.578683 0.000000 10 H 3.585239 4.394235 3.007762 1.071677 0.000000 11 C 3.259802 4.168869 3.253310 1.357761 2.114190 12 H 4.163675 5.136953 4.043939 2.122704 2.458489 13 H 3.180962 3.975319 3.495690 2.082740 3.027332 14 C 2.199997 2.696307 2.084667 1.348562 2.064295 15 H 2.711500 2.965123 2.366897 2.067198 2.343312 16 H 2.184202 2.428706 2.551537 2.120069 3.033520 11 12 13 14 15 11 C 0.000000 12 H 1.073329 0.000000 13 H 1.029333 1.797974 0.000000 14 C 2.374917 3.345795 2.632274 0.000000 15 H 3.302527 4.184517 3.657003 1.038723 0.000000 16 H 2.667960 3.733028 2.491096 1.086477 1.801941 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 -1.524131 -0.032075 0.209335 2 1 0 -2.234883 -0.040627 1.017192 3 6 0 -1.044912 -1.202611 -0.273707 4 1 0 -1.380875 -2.143285 0.115544 5 1 0 -0.426412 -1.215175 -1.095213 6 6 0 -1.097801 1.182460 -0.267636 7 1 0 -1.502473 2.087331 0.139307 8 1 0 -0.519480 1.283642 -1.130682 9 6 0 1.526921 0.022198 -0.197622 10 1 0 2.229583 0.069730 -1.005395 11 6 0 1.088013 -1.176579 0.264776 12 1 0 1.462171 -2.098666 -0.137462 13 1 0 0.469760 -1.231922 1.085889 14 6 0 1.040494 1.197814 0.249518 15 1 0 1.453183 2.085650 -0.097441 16 1 0 0.517916 1.256081 1.200281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8769990 3.5668447 2.2737950 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 230.2940586458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.558580121 A.U. after 13 cycles Convg = 0.5834D-08 -V/T = 1.9993 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 0.009141144 0.011282732 -0.013718987 2 1 -0.001145908 -0.001690678 0.004355226 3 6 -0.011810226 0.015480530 0.002167328 4 1 -0.001455446 -0.000806252 -0.000790639 5 1 -0.006769318 -0.016974304 -0.039702435 6 6 0.010209566 -0.006919227 0.011161317 7 1 0.002056197 -0.001598905 0.001772048 8 1 0.000943110 -0.004937209 -0.033574356 9 6 -0.018526241 -0.016408790 0.002913714 10 1 -0.005601953 -0.001661718 -0.005469825 11 6 -0.014914529 -0.014420189 -0.002116237 12 1 -0.000321692 0.001162571 0.000642324 13 1 -0.003815521 0.017711592 0.038844135 14 6 0.018714958 0.055359163 0.030036829 15 1 0.025922539 -0.014339447 -0.006181968 16 1 -0.002626679 -0.021239869 0.009661527 ------------------------------------------------------------------- Cartesian Forces: Max 0.055359163 RMS 0.016394832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042668722 RMS 0.007573891 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 --- 0.01950 0.02240 0.02670 0.02924 0.03146 Eigenvalues --- 0.03544 0.03826 0.04061 0.04779 0.05147 Eigenvalues --- 0.05188 0.05310 0.05679 0.06647 0.07257 Eigenvalues --- 0.08400 0.09352 0.10635 0.11296 0.12153 Eigenvalues --- 0.12634 0.13723 0.14634 0.15067 0.15458 Eigenvalues --- 0.16567 0.31375 0.31931 0.32382 0.34255 Eigenvalues --- 0.36536 0.36542 0.36739 0.36942 0.36943 Eigenvalues --- 0.36946 0.39758 0.40542 0.44347 0.61285 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=-3.15205803D-02 EMin= 1.95035351D-02 Quartic linear search produced a step of 0.40814. Iteration 1 RMS(Cart)= 0.04427007 RMS(Int)= 0.01003131 Iteration 2 RMS(Cart)= 0.00744595 RMS(Int)= 0.00167720 Iteration 3 RMS(Cart)= 0.00004342 RMS(Int)= 0.00167657 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00167657 Iteration 1 RMS(Cart)= 0.00021424 RMS(Int)= 0.00025190 Iteration 2 RMS(Cart)= 0.00011422 RMS(Int)= 0.00028144 Iteration 3 RMS(Cart)= 0.00006102 RMS(Int)= 0.00031719 Iteration 4 RMS(Cart)= 0.00003268 RMS(Int)= 0.00034033 Iteration 5 RMS(Cart)= 0.00001756 RMS(Int)= 0.00035368 Iteration 6 RMS(Cart)= 0.00000947 RMS(Int)= 0.00036110 Iteration 7 RMS(Cart)= 0.00000513 RMS(Int)= 0.00036518 Iteration 8 RMS(Cart)= 0.00000279 RMS(Int)= 0.00036740 Iteration 9 RMS(Cart)= 0.00000153 RMS(Int)= 0.00036861 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00036927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 -0.00043 0.00025 -0.00102 -0.00077 2.03266 R2 2.55856 0.01805 -0.01784 0.03548 0.01494 2.57350 R3 2.59406 0.01562 -0.00819 0.02609 0.01865 2.61271 R4 4.69915 0.01025 0.04115 0.09036 0.13262 4.83177 R5 2.02585 0.00059 -0.00013 0.00146 0.00133 2.02718 R6 1.94336 0.02372 -0.02334 0.04636 0.02395 1.96731 R7 4.15740 0.00282 0.00000 0.00000 -0.00001 4.15739 R8 3.84669 0.01026 0.08213 0.12954 0.21385 4.06054 R9 4.68723 0.00853 0.04725 0.08579 0.13439 4.82163 R10 3.84713 0.01114 0.08115 0.12781 0.21093 4.05807 R11 2.02488 0.00157 -0.00039 0.00386 0.00347 2.02835 R12 1.97252 0.01058 -0.01490 0.02302 0.01136 1.98388 R13 4.15739 -0.00480 0.00000 0.00000 0.00000 4.15740 R14 4.12754 0.00697 0.10948 0.15178 0.26486 4.39241 R15 3.93945 0.01508 0.10710 0.20084 0.30777 4.24722 R16 2.02518 0.00380 -0.00200 0.00901 0.00701 2.03219 R17 2.56580 0.01287 -0.01603 0.02797 0.00920 2.57500 R18 2.54841 0.04267 -0.03709 0.08332 0.04703 2.59545 R19 2.02830 -0.00022 0.00053 -0.00034 0.00019 2.02849 R20 1.94516 0.02313 -0.02306 0.04569 0.02348 1.96864 R21 1.96290 0.02931 -0.03730 0.06967 0.03237 1.99527 R22 2.05314 -0.01656 0.03607 -0.02661 0.01077 2.06392 A1 2.08837 -0.00015 0.00862 0.00496 0.01384 2.10221 A2 2.06353 -0.00277 0.00185 -0.00961 -0.00785 2.05568 A3 1.83501 -0.00532 -0.01107 -0.03904 -0.05011 1.78490 A4 2.13061 0.00292 -0.01071 0.00405 -0.00733 2.12328 A5 1.87587 0.00583 -0.01391 0.01104 -0.00452 1.87135 A6 2.11548 0.00145 -0.00108 0.00671 0.00554 2.12102 A7 2.10416 -0.00127 -0.00321 -0.00647 -0.01355 2.09062 A8 1.81894 -0.00107 -0.00785 -0.01026 -0.01871 1.80023 A9 2.05761 -0.00038 0.00213 -0.00579 -0.00386 2.05375 A10 1.79809 -0.00095 -0.00358 -0.00631 -0.01132 1.78677 A11 1.54883 -0.00284 0.00161 -0.00576 -0.00285 1.54598 A12 1.65676 0.00899 0.03489 0.07324 0.10623 1.76298 A13 1.75022 -0.00694 -0.03118 -0.06472 -0.09526 1.65496 A14 2.09198 0.00130 -0.00755 0.00474 -0.00492 2.08706 A15 2.14734 -0.00323 0.00838 -0.01424 -0.01046 2.13688 A16 1.79913 -0.00013 0.00236 -0.00597 -0.00491 1.79422 A17 1.59684 0.00124 -0.00441 -0.00203 -0.00473 1.59211 A18 2.02795 0.00088 -0.00663 -0.00480 -0.01597 2.01198 A19 1.84616 -0.00387 -0.00721 -0.02024 -0.02797 1.81819 A20 1.56646 -0.00091 -0.00937 -0.00969 -0.01804 1.54842 A21 1.71385 0.00522 0.05905 0.08669 0.14232 1.85616 A22 1.83974 -0.00653 -0.01103 -0.04707 -0.05760 1.78214 A23 1.84504 0.00336 0.00343 0.01590 0.01766 1.86270 A24 2.10343 -0.00232 0.01276 -0.01275 0.00048 2.10391 A25 2.03505 0.00299 -0.01625 0.01282 -0.00287 2.03218 A26 2.14142 -0.00066 0.00341 -0.00040 0.00194 2.14336 A27 1.81367 -0.00123 -0.00485 -0.01150 -0.01682 1.79685 A28 1.80912 -0.00068 -0.00551 -0.00668 -0.01369 1.79543 A29 1.56348 -0.00304 -0.00005 -0.00828 -0.00706 1.55642 A30 1.65597 0.00869 0.03527 0.07432 0.10795 1.76392 A31 2.11552 0.00163 -0.00103 0.00728 0.00630 2.12182 A32 2.10982 -0.00245 -0.00187 -0.01103 -0.01741 2.09241 A33 2.05120 0.00063 0.00048 -0.00203 -0.00150 2.04970 A34 1.74616 -0.00539 -0.03199 -0.06226 -0.09371 1.65246 A35 1.84062 -0.00436 -0.01278 -0.02707 -0.04057 1.80004 A36 1.88978 -0.00249 -0.01885 -0.03380 -0.05237 1.83741 A37 1.65719 -0.00682 -0.00967 -0.03462 -0.04039 1.61680 A38 1.61177 -0.00218 -0.01308 -0.02454 -0.03536 1.57642 A39 1.78978 0.01038 0.04624 0.07895 0.12041 1.91019 A40 2.08411 0.00359 0.01666 0.02332 0.03814 2.12224 A41 2.10644 -0.00150 -0.01029 -0.00766 -0.01648 2.08996 A42 2.02368 -0.00247 -0.01483 -0.02267 -0.03753 1.98615 D1 0.03004 0.00077 0.00816 0.02615 0.03375 0.06379 D2 3.05232 -0.00126 -0.02445 -0.02977 -0.05324 2.99909 D3 -1.98003 0.00203 0.01980 0.03864 0.05995 -1.92008 D4 3.13132 0.00073 -0.00272 0.00822 0.00423 3.13555 D5 -0.12958 -0.00130 -0.03533 -0.04770 -0.08276 -0.21234 D6 1.12125 0.00200 0.00893 0.02071 0.03043 1.15168 D7 -0.04176 -0.00132 -0.01135 -0.02085 -0.03179 -0.07356 D8 -2.98524 0.00501 0.04305 0.06769 0.11101 -2.87423 D9 2.00175 -0.00564 -0.02312 -0.04866 -0.07356 1.92819 D10 1.53899 -0.00162 -0.02517 -0.03304 -0.05538 1.48361 D11 3.13959 -0.00134 -0.00068 -0.00348 -0.00351 3.13608 D12 0.19612 0.00499 0.05373 0.08505 0.13929 0.33541 D13 -1.10008 -0.00567 -0.01245 -0.03130 -0.04528 -1.14536 D14 -1.56283 -0.00164 -0.01450 -0.01568 -0.02710 -1.58993 D15 -2.11302 0.00288 0.01346 0.02788 0.04105 -2.07197 D16 1.22669 0.00920 0.06786 0.11641 0.18385 1.41054 D17 -0.06950 -0.00145 0.00169 0.00006 -0.00072 -0.07023 D18 -0.53226 0.00258 -0.00036 0.01568 0.01746 -0.51480 D19 -3.14005 -0.00153 -0.00667 -0.01271 -0.01993 3.12320 D20 -0.92706 -0.00466 -0.02014 -0.04112 -0.05955 -0.98661 D21 1.11573 -0.00007 0.03119 0.03720 0.06451 1.18024 D22 -2.14130 -0.00191 -0.00043 -0.01606 -0.01851 -2.15981 D23 -0.54983 -0.00040 0.01984 0.01574 0.03438 -0.51545 D24 -0.89786 0.00039 -0.01105 -0.00805 -0.01944 -0.91730 D25 -3.12418 -0.00052 -0.00451 -0.00732 -0.01195 -3.13613 D26 -3.12123 -0.00027 -0.00400 -0.00759 -0.01157 -3.13279 D27 0.93564 -0.00118 0.00255 -0.00687 -0.00408 0.93156 D28 -3.12835 -0.00289 -0.00267 -0.02529 -0.02825 3.12659 D29 -0.96314 -0.00109 -0.02595 -0.02682 -0.05234 -1.01549 D30 0.87133 0.00138 0.01052 0.01708 0.02769 0.89902 D31 3.12099 0.00140 0.00999 0.00705 0.01940 3.14039 D32 3.08170 0.00088 -0.00065 0.00930 0.00624 3.08794 D33 -0.95183 0.00090 -0.00119 -0.00073 -0.00205 -0.95388 D34 -1.97594 0.00128 0.02368 0.03502 0.06004 -1.91590 D35 0.04432 0.00035 0.01195 0.02135 0.03259 0.07690 D36 3.05926 -0.00137 -0.02286 -0.03363 -0.05571 3.00354 D37 1.07566 0.00143 0.02178 0.03113 0.05383 1.12948 D38 3.09592 0.00050 0.01005 0.01746 0.02637 3.12229 D39 -0.17233 -0.00122 -0.02476 -0.03752 -0.06193 -0.23426 D40 -0.05942 0.00086 0.00374 0.00310 0.00485 -0.05456 D41 -0.52116 -0.00053 0.01027 0.01004 0.02222 -0.49893 D42 -2.18813 0.00540 0.02790 0.05502 0.08347 -2.10466 D43 1.35954 0.00703 0.05674 0.07981 0.13494 1.49449 D44 1.97767 -0.00328 -0.01748 -0.03748 -0.05644 1.92122 D45 1.51593 -0.00467 -0.01096 -0.03054 -0.03907 1.47685 D46 -0.15104 0.00127 0.00668 0.01444 0.02217 -0.12888 D47 -2.88656 0.00289 0.03552 0.03922 0.07364 -2.81291 D48 -1.07723 -0.00317 -0.01698 -0.03252 -0.05062 -1.12785 D49 -1.53897 -0.00457 -0.01046 -0.02559 -0.03325 -1.57222 D50 3.07725 0.00137 0.00718 0.01939 0.02799 3.10524 D51 0.34173 0.00299 0.03602 0.04418 0.07947 0.42120 D52 -0.54757 -0.00119 0.01893 0.01545 0.03342 -0.51416 D53 1.10913 -0.00080 0.03417 0.03838 0.06860 1.17774 D54 -2.15459 -0.00237 0.00057 -0.01395 -0.01550 -2.17008 Item Value Threshold Converged? Maximum Force 0.042185 0.000450 NO RMS Force 0.007596 0.000300 NO Maximum Displacement 0.250281 0.001800 NO RMS Displacement 0.047952 0.001200 NO Predicted change in Energy=-2.277127D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108426 1.285293 0.701585 2 1 0 0.265497 2.285714 1.064189 3 6 0 -1.152376 0.824205 0.472710 4 1 0 -2.010858 1.456630 0.590250 5 1 0 -1.289620 -0.094984 0.003614 6 6 0 1.216203 0.470623 0.557745 7 1 0 2.195251 0.870198 0.741856 8 1 0 1.192520 -0.418753 0.000452 9 6 0 -0.347129 -1.465902 1.938147 10 1 0 -0.450088 -2.472074 1.572808 11 6 0 -1.439264 -0.661699 2.069509 12 1 0 -2.431344 -1.026040 1.881658 13 1 0 -1.348650 0.264379 2.537941 14 6 0 0.934684 -1.020664 2.150480 15 1 0 1.764972 -1.668529 2.074882 16 1 0 1.108144 -0.155176 2.793670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075637 0.000000 3 C 1.361839 2.120429 0.000000 4 H 2.129112 2.468561 1.072739 0.000000 5 H 2.084913 3.034952 1.041055 1.808820 0.000000 6 C 1.382588 2.110659 2.396334 3.374492 2.627951 7 H 2.128090 2.414857 3.358743 4.249499 3.690651 8 H 2.137901 3.050418 2.695646 3.758531 2.503169 9 C 3.050523 3.900479 2.835580 3.622984 2.551494 10 H 3.897278 4.838109 3.545261 4.340062 2.969468 11 C 2.838545 3.550228 2.199995 2.646175 2.147436 12 H 3.631152 4.348439 2.654110 2.829875 2.386933 13 H 2.556861 2.977114 2.148745 2.377705 2.560359 14 C 2.845951 3.544005 3.251810 4.153014 3.226988 15 H 3.654471 4.348099 4.158316 5.121293 4.012073 16 H 2.729690 3.107909 3.384669 4.145015 3.679308 6 7 8 9 10 6 C 0.000000 7 H 1.073355 0.000000 8 H 1.049822 1.793473 0.000000 9 C 2.845988 3.654061 2.687321 0.000000 10 H 3.530771 4.342704 3.063754 1.075386 0.000000 11 C 3.258695 4.161618 3.356532 1.362630 2.121942 12 H 4.159009 5.128377 4.127968 2.130874 2.472201 13 H 3.246874 4.018976 3.655552 2.087264 3.037609 14 C 2.199999 2.673688 2.247531 1.373451 2.087556 15 H 2.679333 2.899522 2.488554 2.126199 2.409202 16 H 2.324363 2.538332 2.806895 2.137227 3.047394 11 12 13 14 15 11 C 0.000000 12 H 1.073432 0.000000 13 H 1.041758 1.807793 0.000000 14 C 2.402300 3.376750 2.648599 0.000000 15 H 3.358700 4.249612 3.693941 1.055852 0.000000 16 H 2.696342 3.757412 2.505446 1.092177 1.799533 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 -1.508961 -0.008809 0.234961 2 1 0 -2.166446 0.012745 1.085987 3 6 0 -1.069019 -1.195716 -0.267341 4 1 0 -1.407682 -2.132910 0.129830 5 1 0 -0.539197 -1.213485 -1.163314 6 6 0 -1.068899 1.200616 -0.270197 7 1 0 -1.441556 2.116417 0.147567 8 1 0 -0.627621 1.287507 -1.218801 9 6 0 1.506416 -0.009967 -0.226760 10 1 0 2.159451 0.022713 -1.080535 11 6 0 1.066077 -1.202848 0.263032 12 1 0 1.409338 -2.136842 -0.139561 13 1 0 0.536856 -1.232209 1.159873 14 6 0 1.067707 1.199435 0.254123 15 1 0 1.445829 2.112556 -0.117438 16 1 0 0.671103 1.267236 1.269484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7486604 3.5776822 2.2764423 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.7884350834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.585991768 A.U. after 13 cycles Convg = 0.7161D-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 0.005139688 0.004304579 -0.012228079 2 1 -0.002869881 -0.001823857 0.005312045 3 6 -0.003707626 0.006635057 0.002900256 4 1 -0.000628018 -0.000778611 -0.000499412 5 1 -0.005125697 -0.008216302 -0.029569978 6 6 0.006206085 -0.012431465 0.017867372 7 1 0.000864272 -0.001102017 0.001200903 8 1 -0.000662562 -0.003609007 -0.023182529 9 6 -0.003190592 -0.013486851 0.005148666 10 1 -0.004749508 0.001596185 -0.006046269 11 6 -0.003662517 -0.005026116 -0.001473348 12 1 0.000357045 0.000718492 0.000181117 13 1 -0.004452633 0.009364443 0.028812150 14 6 0.010057964 0.050996914 0.016714807 15 1 0.010242245 -0.009162095 -0.005213144 16 1 -0.003818264 -0.017979349 0.000075444 ------------------------------------------------------------------- Cartesian Forces: Max 0.050996914 RMS 0.012188598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018037608 RMS 0.004627198 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= -2.74D-02 DEPred=-2.28D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 7.55D-01 DXNew= 8.4853D-01 2.2653D+00 Trust test= 1.20D+00 RLast= 7.55D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.099 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.75177. Iteration 1 RMS(Cart)= 0.06485239 RMS(Int)= 0.04253089 Iteration 2 RMS(Cart)= 0.02727119 RMS(Int)= 0.00753249 Iteration 3 RMS(Cart)= 0.00384837 RMS(Int)= 0.00563087 Iteration 4 RMS(Cart)= 0.00002030 RMS(Int)= 0.00563082 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00563082 Iteration 1 RMS(Cart)= 0.00072769 RMS(Int)= 0.00093988 Iteration 2 RMS(Cart)= 0.00040640 RMS(Int)= 0.00104878 Iteration 3 RMS(Cart)= 0.00022825 RMS(Int)= 0.00118882 Iteration 4 RMS(Cart)= 0.00012886 RMS(Int)= 0.00128529 Iteration 5 RMS(Cart)= 0.00007309 RMS(Int)= 0.00134437 Iteration 6 RMS(Cart)= 0.00004163 RMS(Int)= 0.00137920 Iteration 7 RMS(Cart)= 0.00002380 RMS(Int)= 0.00139944 Iteration 8 RMS(Cart)= 0.00001365 RMS(Int)= 0.00141113 Iteration 9 RMS(Cart)= 0.00000785 RMS(Int)= 0.00141786 Iteration 10 RMS(Cart)= 0.00000452 RMS(Int)= 0.00142173 Iteration 11 RMS(Cart)= 0.00000261 RMS(Int)= 0.00142396 Iteration 12 RMS(Cart)= 0.00000151 RMS(Int)= 0.00142524 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00142598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00032 -0.00135 0.00000 -0.00135 2.03131 R2 2.57350 0.00746 0.02617 0.00000 0.01470 2.58820 R3 2.61271 0.00806 0.03267 0.00000 0.03602 2.64874 R4 4.83177 0.00537 0.23232 0.00000 0.23850 5.07027 R5 2.02718 -0.00001 0.00234 0.00000 0.00234 2.02952 R6 1.96731 0.01400 0.04195 0.00000 0.04289 2.01020 R7 4.15739 -0.00062 -0.00002 0.00000 0.00000 4.15739 R8 4.06054 0.00865 0.37461 0.00000 0.38476 4.44530 R9 4.82163 0.00530 0.23542 0.00000 0.24132 5.06294 R10 4.05807 0.00930 0.36951 0.00000 0.37825 4.43631 R11 2.02835 0.00058 0.00608 0.00000 0.00608 2.03442 R12 1.98388 0.00817 0.01990 0.00000 0.02862 2.01249 R13 4.15740 -0.00955 0.00001 0.00000 0.00001 4.15740 R14 4.39241 -0.00030 0.46398 0.00000 0.46416 4.85657 R15 4.24722 0.00875 0.53914 0.00000 0.53594 4.78316 R16 2.03219 0.00102 0.01228 0.00000 0.01228 2.04446 R17 2.57500 0.00513 0.01612 0.00000 0.00545 2.58045 R18 2.59545 0.01804 0.08239 0.00000 0.08485 2.68030 R19 2.02849 -0.00061 0.00034 0.00000 0.00034 2.02883 R20 1.96864 0.01307 0.04113 0.00000 0.04307 2.01171 R21 1.99527 0.01405 0.05670 0.00000 0.05670 2.05197 R22 2.06392 -0.01566 0.01887 0.00000 0.02349 2.08741 A1 2.10221 -0.00139 0.02425 0.00000 0.02464 2.12684 A2 2.05568 0.00010 -0.01376 0.00000 -0.01424 2.04144 A3 1.78490 -0.00509 -0.08778 0.00000 -0.08579 1.69910 A4 2.12328 0.00126 -0.01284 0.00000 -0.01468 2.10860 A5 1.87135 0.00312 -0.00792 0.00000 -0.01487 1.85648 A6 2.12102 0.00108 0.00971 0.00000 0.00906 2.13008 A7 2.09062 -0.00039 -0.02373 0.00000 -0.03478 2.05583 A8 1.80023 -0.00168 -0.03277 0.00000 -0.03531 1.76492 A9 2.05375 -0.00098 -0.00676 0.00000 -0.00863 2.04513 A10 1.78677 -0.00067 -0.01984 0.00000 -0.02354 1.76322 A11 1.54598 -0.00214 -0.00500 0.00000 -0.00031 1.54567 A12 1.76298 0.00661 0.18608 0.00000 0.17667 1.93966 A13 1.65496 -0.00607 -0.16687 0.00000 -0.16248 1.49248 A14 2.08706 0.00147 -0.00862 0.00000 -0.01651 2.07056 A15 2.13688 -0.00485 -0.01832 0.00000 -0.03398 2.10290 A16 1.79422 -0.00104 -0.00861 0.00000 -0.01246 1.78176 A17 1.59211 -0.00036 -0.00829 0.00000 -0.00357 1.58854 A18 2.01198 0.00202 -0.02798 0.00000 -0.04473 1.96725 A19 1.81819 -0.00283 -0.04900 0.00000 -0.05203 1.76616 A20 1.54842 0.00017 -0.03160 0.00000 -0.02984 1.51859 A21 1.85616 0.00482 0.24931 0.00000 0.24295 2.09912 A22 1.78214 -0.00540 -0.10090 0.00000 -0.09801 1.68413 A23 1.86270 0.00152 0.03094 0.00000 0.02559 1.88829 A24 2.10391 -0.00219 0.00083 0.00000 0.00231 2.10622 A25 2.03218 0.00360 -0.00503 0.00000 -0.00214 2.03003 A26 2.14336 -0.00145 0.00339 0.00000 -0.00115 2.14221 A27 1.79685 -0.00123 -0.02947 0.00000 -0.03191 1.76493 A28 1.79543 -0.00065 -0.02398 0.00000 -0.02884 1.76659 A29 1.55642 -0.00233 -0.01237 0.00000 -0.00835 1.54807 A30 1.76392 0.00655 0.18910 0.00000 0.18067 1.94458 A31 2.12182 0.00064 0.01103 0.00000 0.01070 2.13252 A32 2.09241 -0.00027 -0.03050 0.00000 -0.04241 2.05001 A33 2.04970 -0.00070 -0.00263 0.00000 -0.00412 2.04558 A34 1.65246 -0.00547 -0.16415 0.00000 -0.16118 1.49128 A35 1.80004 -0.00134 -0.07108 0.00000 -0.07428 1.72576 A36 1.83741 -0.00149 -0.09175 0.00000 -0.09025 1.74716 A37 1.61680 -0.00463 -0.07075 0.00000 -0.05743 1.55937 A38 1.57642 -0.00130 -0.06194 0.00000 -0.05484 1.52158 A39 1.91019 0.00924 0.21093 0.00000 0.19988 2.11006 A40 2.12224 -0.00169 0.06681 0.00000 0.05972 2.18196 A41 2.08996 -0.00094 -0.02886 0.00000 -0.02636 2.06360 A42 1.98615 0.00124 -0.06574 0.00000 -0.06321 1.92294 D1 0.06379 0.00066 0.05912 0.00000 0.05669 0.12048 D2 2.99909 -0.00111 -0.09326 0.00000 -0.08811 2.91098 D3 -1.92008 0.00225 0.10502 0.00000 0.10898 -1.81110 D4 3.13555 0.00014 0.00741 0.00000 0.00244 3.13798 D5 -0.21234 -0.00163 -0.14497 0.00000 -0.14236 -0.35470 D6 1.15168 0.00173 0.05331 0.00000 0.05473 1.20641 D7 -0.07356 -0.00146 -0.05569 0.00000 -0.05327 -0.12683 D8 -2.87423 0.00290 0.19446 0.00000 0.19390 -2.68033 D9 1.92819 -0.00503 -0.12887 0.00000 -0.13398 1.79420 D10 1.48361 -0.00145 -0.09701 0.00000 -0.08944 1.39417 D11 3.13608 -0.00089 -0.00615 0.00000 -0.00310 3.13299 D12 0.33541 0.00346 0.24400 0.00000 0.24408 0.57949 D13 -1.14536 -0.00447 -0.07932 0.00000 -0.08381 -1.22917 D14 -1.58993 -0.00088 -0.04747 0.00000 -0.03926 -1.62920 D15 -2.07197 0.00271 0.07191 0.00000 0.07064 -2.00133 D16 1.41054 0.00706 0.32206 0.00000 0.31781 1.72835 D17 -0.07023 -0.00087 -0.00127 0.00000 -0.01008 -0.08030 D18 -0.51480 0.00272 0.03059 0.00000 0.03447 -0.48033 D19 3.12320 -0.00084 -0.03492 0.00000 -0.03768 3.08551 D20 -0.98661 -0.00191 -0.10432 0.00000 -0.09992 -1.08654 D21 1.18024 -0.00028 0.11300 0.00000 0.09642 1.27666 D22 -2.15981 -0.00174 -0.03242 0.00000 -0.03899 -2.19880 D23 -0.51545 -0.00087 0.06022 0.00000 0.05644 -0.45901 D24 -0.91730 -0.00008 -0.03405 0.00000 -0.03525 -0.95255 D25 -3.13613 0.00006 -0.02093 0.00000 -0.02126 3.12579 D26 -3.13279 -0.00023 -0.02026 0.00000 -0.02063 3.12976 D27 0.93156 -0.00009 -0.00715 0.00000 -0.00665 0.92492 D28 3.12659 -0.00206 -0.04949 0.00000 -0.05043 3.07616 D29 -1.01549 0.00004 -0.09169 0.00000 -0.08904 -1.10453 D30 0.89902 0.00263 0.04850 0.00000 0.04741 0.94644 D31 3.14039 -0.00080 0.03398 0.00000 0.04275 -3.10005 D32 3.08794 0.00250 0.01093 0.00000 0.00206 3.09001 D33 -0.95388 -0.00094 -0.00359 0.00000 -0.00260 -0.95648 D34 -1.91590 0.00176 0.10517 0.00000 0.11039 -1.80552 D35 0.07690 0.00031 0.05708 0.00000 0.05451 0.13141 D36 3.00354 -0.00156 -0.09760 0.00000 -0.09102 2.91252 D37 1.12948 0.00142 0.09429 0.00000 0.09839 1.22788 D38 3.12229 -0.00002 0.04620 0.00000 0.04251 -3.11838 D39 -0.23426 -0.00189 -0.10848 0.00000 -0.10302 -0.33727 D40 -0.05456 -0.00065 0.00850 0.00000 0.00032 -0.05424 D41 -0.49893 -0.00113 0.03893 0.00000 0.04419 -0.45474 D42 -2.10466 0.00338 0.14621 0.00000 0.14726 -1.95741 D43 1.49449 0.00660 0.23639 0.00000 0.23634 1.73082 D44 1.92122 -0.00439 -0.09888 0.00000 -0.10490 1.81632 D45 1.47685 -0.00486 -0.06845 0.00000 -0.06103 1.41583 D46 -0.12888 -0.00036 0.03883 0.00000 0.04203 -0.08684 D47 -2.81291 0.00287 0.12901 0.00000 0.13112 -2.68180 D48 -1.12785 -0.00377 -0.08867 0.00000 -0.09362 -1.22147 D49 -1.57222 -0.00425 -0.05824 0.00000 -0.04975 -1.62197 D50 3.10524 0.00025 0.04904 0.00000 0.05331 -3.12464 D51 0.42120 0.00348 0.13921 0.00000 0.14239 0.56359 D52 -0.51416 -0.00144 0.05854 0.00000 0.05567 -0.45848 D53 1.17774 -0.00048 0.12017 0.00000 0.10182 1.27956 D54 -2.17008 -0.00211 -0.02715 0.00000 -0.03425 -2.20433 Item Value Threshold Converged? Maximum Force 0.017427 0.000450 NO RMS Force 0.004476 0.000300 NO Maximum Displacement 0.421734 0.001800 NO RMS Displacement 0.084912 0.001200 NO Predicted change in Energy=-2.077820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091590 1.249103 0.684165 2 1 0 0.269380 2.220049 1.109735 3 6 0 -1.174341 0.790695 0.432898 4 1 0 -2.039880 1.416342 0.546169 5 1 0 -1.276517 -0.074061 -0.178102 6 6 0 1.202938 0.408639 0.532011 7 1 0 2.182735 0.807766 0.731260 8 1 0 1.211176 -0.345414 -0.219977 9 6 0 -0.361983 -1.425621 1.946750 10 1 0 -0.460718 -2.412924 1.515522 11 6 0 -1.453516 -0.619282 2.098433 12 1 0 -2.451923 -0.967381 1.912283 13 1 0 -1.345431 0.242450 2.714065 14 6 0 0.959531 -0.986321 2.215713 15 1 0 1.853798 -1.590053 2.093731 16 1 0 1.109529 -0.240767 3.016842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074921 0.000000 3 C 1.369619 2.141377 0.000000 4 H 2.142470 2.509231 1.073975 0.000000 5 H 2.089495 3.051437 1.063750 1.824444 0.000000 6 C 1.401651 2.118136 2.409823 3.395812 2.623921 7 H 2.137729 2.408051 3.370352 4.270258 3.683882 8 H 2.147890 3.039196 2.721706 3.776259 2.502799 9 C 2.992323 3.793432 2.804234 3.585209 2.679195 10 H 3.795608 4.707669 3.456082 4.254019 3.000695 11 C 2.806843 3.465213 2.199995 2.626236 2.347596 12 H 3.590339 4.267235 2.628997 2.778162 2.559162 13 H 2.683072 3.015360 2.352354 2.561261 2.910251 14 C 2.845361 3.461258 3.299943 4.190064 3.400365 15 H 3.626715 4.242111 4.194752 5.156945 4.154314 16 H 2.949117 3.224674 3.599547 4.332322 3.991074 6 7 8 9 10 6 C 0.000000 7 H 1.076571 0.000000 8 H 1.064965 1.782863 0.000000 9 C 2.795527 3.597363 2.887280 0.000000 10 H 3.419980 4.239782 3.175183 1.081884 0.000000 11 C 3.250699 4.138592 3.542684 1.365516 2.131334 12 H 4.142052 5.101570 4.283886 2.139865 2.492371 13 H 3.359042 4.086448 3.935789 2.082883 3.044706 14 C 2.200002 2.630318 2.531141 1.418353 2.131331 15 H 2.618655 2.777420 2.704687 2.226730 2.523574 16 H 2.569987 2.734059 3.240105 2.171249 3.072117 11 12 13 14 15 11 C 0.000000 12 H 1.073612 0.000000 13 H 1.064550 1.825067 0.000000 14 C 2.443618 3.424974 2.659151 0.000000 15 H 3.446845 4.354294 3.738709 1.085856 0.000000 16 H 2.748808 3.798942 2.520317 1.104607 1.796286 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 -1.473513 0.055172 0.289080 2 1 0 -2.017600 0.135492 1.212646 3 6 0 -1.135097 -1.158719 -0.247388 4 1 0 -1.488427 -2.083835 0.168233 5 1 0 -0.792700 -1.177840 -1.254346 6 6 0 -0.994026 1.246847 -0.271837 7 1 0 -1.288678 2.181745 0.173303 8 1 0 -0.833986 1.323707 -1.321899 9 6 0 1.458860 -0.094072 -0.287905 10 1 0 2.005281 -0.094143 -1.221659 11 6 0 1.004592 -1.262441 0.253564 12 1 0 1.267811 -2.221050 -0.151932 13 1 0 0.666797 -1.237057 1.262780 14 6 0 1.140976 1.177368 0.254420 15 1 0 1.468890 2.128598 -0.153890 16 1 0 1.001857 1.259463 1.347153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5641067 3.6010543 2.2864911 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 226.6726225950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.605339915 A.U. after 14 cycles Convg = 0.4326D-08 -V/T = 2.0026 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 0.004379229 -0.002995195 -0.009755660 2 1 -0.005635867 -0.002059885 0.006826096 3 6 0.006787532 -0.000437860 -0.001391608 4 1 0.000592059 -0.000717773 0.000040508 5 1 -0.005036889 0.000848188 -0.009191507 6 6 0.002997292 -0.007493872 0.022029776 7 1 -0.000927453 0.000508977 0.001103844 8 1 -0.004009711 -0.006484158 -0.002451523 9 6 0.020577340 -0.015864099 0.009367575 10 1 -0.002788530 0.007324469 -0.006182208 11 6 0.009615371 0.004028185 0.005770171 12 1 0.001336251 0.000056019 -0.000791681 13 1 -0.006436380 0.000980462 0.008440665 14 6 -0.001692759 0.036003645 -0.003234110 15 1 -0.014133355 -0.004347913 -0.003226877 16 1 -0.005624128 -0.009349188 -0.017353460 ------------------------------------------------------------------- Cartesian Forces: Max 0.036003645 RMS 0.009199003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017458721 RMS 0.003666832 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 --- 0.01711 0.02051 0.02830 0.03098 0.03283 Eigenvalues --- 0.03762 0.04418 0.04475 0.05170 0.05598 Eigenvalues --- 0.05873 0.06037 0.06211 0.06999 0.07154 Eigenvalues --- 0.07552 0.08454 0.10211 0.10397 0.11567 Eigenvalues --- 0.12487 0.12850 0.13974 0.14635 0.15076 Eigenvalues --- 0.16314 0.30117 0.30682 0.32381 0.33480 Eigenvalues --- 0.36039 0.36536 0.36560 0.36942 0.36943 Eigenvalues --- 0.36944 0.39233 0.40512 0.44561 0.47630 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=-7.63700150D-03 EMin= 1.71139252D-02 Quartic linear search produced a step of -0.00275. Iteration 1 RMS(Cart)= 0.02040721 RMS(Int)= 0.00051544 Iteration 2 RMS(Cart)= 0.00045295 RMS(Int)= 0.00022527 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022527 Iteration 1 RMS(Cart)= 0.00001466 RMS(Int)= 0.00001625 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00001816 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00002041 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00002182 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00002260 Iteration 6 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03131 -0.00009 0.00000 -0.00038 -0.00038 2.03093 R2 2.58820 -0.00394 -0.00004 -0.00210 -0.00186 2.58634 R3 2.64874 -0.00363 -0.00010 -0.00244 -0.00263 2.64611 R4 5.07027 -0.00028 -0.00066 0.06390 0.06292 5.13319 R5 2.02952 -0.00089 -0.00001 -0.00207 -0.00208 2.02744 R6 2.01020 0.00185 -0.00012 0.00722 0.00726 2.01746 R7 4.15739 -0.00073 0.00000 0.00000 0.00001 4.15740 R8 4.44530 0.00407 -0.00106 0.07467 0.07353 4.51884 R9 5.06294 0.00149 -0.00066 0.06450 0.06339 5.12633 R10 4.43631 0.00470 -0.00104 0.07751 0.07659 4.51290 R11 2.03442 -0.00045 -0.00002 -0.00057 -0.00058 2.03384 R12 2.01249 0.00521 -0.00008 0.01849 0.01849 2.03098 R13 4.15740 -0.01068 0.00000 0.00000 0.00000 4.15740 R14 4.85657 -0.01170 -0.00128 0.00049 -0.00090 4.85567 R15 4.78316 -0.00245 -0.00147 0.03802 0.03645 4.81961 R16 2.04446 -0.00397 -0.00003 -0.00908 -0.00911 2.03535 R17 2.58045 -0.00188 -0.00002 -0.00038 -0.00012 2.58033 R18 2.68030 -0.01746 -0.00023 -0.03466 -0.03495 2.64535 R19 2.02883 -0.00112 0.00000 -0.00289 -0.00289 2.02594 R20 2.01171 0.00020 -0.00012 0.00514 0.00518 2.01688 R21 2.05197 -0.00886 -0.00016 -0.01911 -0.01927 2.03270 R22 2.08741 -0.01303 -0.00006 -0.03864 -0.03868 2.04873 A1 2.12684 -0.00324 -0.00007 -0.01870 -0.01906 2.10779 A2 2.04144 0.00470 0.00004 0.01711 0.01673 2.05817 A3 1.69910 -0.00453 0.00024 -0.05234 -0.05207 1.64703 A4 2.10860 -0.00162 0.00004 -0.00273 -0.00271 2.10589 A5 1.85648 -0.00034 0.00004 0.00460 0.00464 1.86113 A6 2.13008 -0.00009 -0.00002 -0.01013 -0.01031 2.11977 A7 2.05583 0.00158 0.00010 0.01719 0.01719 2.07303 A8 1.76492 -0.00207 0.00010 -0.00707 -0.00725 1.75768 A9 2.04513 -0.00149 0.00002 -0.01530 -0.01535 2.02978 A10 1.76322 -0.00018 0.00006 -0.00479 -0.00475 1.75847 A11 1.54567 -0.00134 0.00000 -0.01224 -0.01201 1.53366 A12 1.93966 0.00221 -0.00049 0.03472 0.03390 1.97356 A13 1.49248 -0.00291 0.00045 -0.03695 -0.03634 1.45614 A14 2.07056 0.00113 0.00005 0.00784 0.00785 2.07841 A15 2.10290 -0.00497 0.00009 -0.02404 -0.02397 2.07894 A16 1.78176 -0.00154 0.00003 -0.01674 -0.01666 1.76510 A17 1.58854 -0.00151 0.00001 -0.00977 -0.00981 1.57873 A18 1.96725 0.00361 0.00012 0.02011 0.02034 1.98759 A19 1.76616 -0.00054 0.00014 -0.00551 -0.00540 1.76076 A20 1.51859 0.00166 0.00008 -0.00104 -0.00096 1.51763 A21 2.09912 0.00126 -0.00067 0.00869 0.00776 2.10688 A22 1.68413 -0.00323 0.00027 -0.05108 -0.05057 1.63356 A23 1.88829 -0.00112 -0.00007 -0.00310 -0.00302 1.88527 A24 2.10622 -0.00136 -0.00001 -0.00256 -0.00292 2.10329 A25 2.03003 0.00452 0.00001 0.02787 0.02732 2.05735 A26 2.14221 -0.00331 0.00000 -0.02937 -0.02939 2.11282 A27 1.76493 -0.00091 0.00009 -0.00432 -0.00466 1.76028 A28 1.76659 -0.00053 0.00008 -0.00879 -0.00881 1.75778 A29 1.54807 -0.00150 0.00002 -0.01665 -0.01640 1.53167 A30 1.94458 0.00255 -0.00050 0.03395 0.03300 1.97758 A31 2.13252 -0.00146 -0.00003 -0.01928 -0.01947 2.11305 A32 2.05001 0.00359 0.00012 0.02620 0.02621 2.07622 A33 2.04558 -0.00232 0.00001 -0.01384 -0.01382 2.03176 A34 1.49128 -0.00369 0.00044 -0.03972 -0.03902 1.45225 A35 1.72576 0.00382 0.00020 0.01205 0.01203 1.73780 A36 1.74716 -0.00020 0.00025 0.00514 0.00499 1.75215 A37 1.55937 -0.00032 0.00016 -0.00495 -0.00492 1.55446 A38 1.52158 -0.00102 0.00015 -0.00803 -0.00811 1.51347 A39 2.11006 0.00452 -0.00055 0.01303 0.01243 2.12250 A40 2.18196 -0.00959 -0.00016 -0.07841 -0.07856 2.10340 A41 2.06360 -0.00025 0.00007 0.01511 0.01491 2.07851 A42 1.92294 0.00692 0.00017 0.05131 0.05134 1.97428 D1 0.12048 0.00063 -0.00016 0.03917 0.03871 0.15919 D2 2.91098 0.00035 0.00024 0.00960 0.00926 2.92024 D3 -1.81110 0.00243 -0.00030 0.05499 0.05443 -1.75667 D4 3.13798 -0.00070 -0.00001 -0.00195 -0.00179 3.13619 D5 -0.35470 -0.00098 0.00039 -0.03152 -0.03124 -0.38594 D6 1.20641 0.00109 -0.00015 0.01386 0.01393 1.22034 D7 -0.12683 -0.00144 0.00015 -0.03019 -0.03030 -0.15713 D8 -2.68033 -0.00221 -0.00053 -0.04425 -0.04490 -2.72523 D9 1.79420 -0.00263 0.00037 -0.04459 -0.04458 1.74963 D10 1.39417 -0.00038 0.00025 -0.03678 -0.03693 1.35724 D11 3.13299 0.00035 0.00001 0.01139 0.01150 -3.13870 D12 0.57949 -0.00042 -0.00067 -0.00267 -0.00310 0.57639 D13 -1.22917 -0.00084 0.00023 -0.00301 -0.00278 -1.23194 D14 -1.62920 0.00141 0.00011 0.00479 0.00487 -1.62433 D15 -2.00133 0.00208 -0.00019 0.02255 0.02247 -1.97887 D16 1.72835 0.00131 -0.00087 0.00849 0.00787 1.73622 D17 -0.08030 0.00089 0.00003 0.00815 0.00819 -0.07211 D18 -0.48033 0.00314 -0.00009 0.01596 0.01584 -0.46450 D19 3.08551 0.00003 0.00010 0.00242 0.00259 3.08810 D20 -1.08654 0.00315 0.00027 0.00063 0.00093 -1.08560 D21 1.27666 -0.00084 -0.00027 0.01665 0.01672 1.29339 D22 -2.19880 -0.00086 0.00011 -0.01083 -0.01064 -2.20943 D23 -0.45901 -0.00191 -0.00016 -0.01275 -0.01334 -0.47234 D24 -0.95255 -0.00173 0.00010 -0.02282 -0.02293 -0.97548 D25 3.12579 0.00043 0.00006 0.00334 0.00330 3.12909 D26 3.12976 -0.00077 0.00006 -0.00723 -0.00724 3.12252 D27 0.92492 0.00139 0.00002 0.01894 0.01899 0.94391 D28 3.07616 -0.00053 0.00014 0.01214 0.01216 3.08832 D29 -1.10453 0.00263 0.00024 0.01894 0.01926 -1.08527 D30 0.94644 0.00383 -0.00013 0.01753 0.01743 0.96387 D31 -3.10005 -0.00518 -0.00012 -0.06047 -0.06079 3.12235 D32 3.09001 0.00427 -0.00001 0.01770 0.01787 3.10787 D33 -0.95648 -0.00473 0.00001 -0.06030 -0.06035 -1.01683 D34 -1.80552 0.00235 -0.00030 0.06474 0.06420 -1.74132 D35 0.13141 0.00034 -0.00015 0.04166 0.04130 0.17271 D36 2.91252 -0.00071 0.00025 0.01747 0.01709 2.92960 D37 1.22788 0.00091 -0.00027 0.02005 0.01991 1.24779 D38 -3.11838 -0.00110 -0.00012 -0.00303 -0.00298 -3.12137 D39 -0.33727 -0.00214 0.00028 -0.02722 -0.02720 -0.36447 D40 -0.05424 -0.00197 0.00000 -0.01599 -0.01616 -0.07041 D41 -0.45474 -0.00174 -0.00012 -0.00893 -0.00884 -0.46358 D42 -1.95741 -0.00084 -0.00041 -0.00028 -0.00075 -1.95815 D43 1.73082 0.00335 -0.00065 0.00891 0.00843 1.73925 D44 1.81632 -0.00436 0.00029 -0.06645 -0.06669 1.74963 D45 1.41583 -0.00414 0.00017 -0.05939 -0.05936 1.35646 D46 -0.08684 -0.00324 -0.00012 -0.05074 -0.05127 -0.13811 D47 -2.68180 0.00096 -0.00036 -0.04155 -0.04210 -2.72390 D48 -1.22147 -0.00267 0.00026 -0.02200 -0.02190 -1.24337 D49 -1.62197 -0.00245 0.00014 -0.01494 -0.01457 -1.63654 D50 -3.12464 -0.00154 -0.00015 -0.00628 -0.00648 -3.13112 D51 0.56359 0.00265 -0.00039 0.00290 0.00269 0.56629 D52 -0.45848 -0.00237 -0.00015 -0.01530 -0.01587 -0.47435 D53 1.27956 -0.00001 -0.00028 0.01647 0.01680 1.29636 D54 -2.20433 -0.00090 0.00009 -0.00819 -0.00800 -2.21233 Item Value Threshold Converged? Maximum Force 0.017960 0.000450 NO RMS Force 0.003397 0.000300 NO Maximum Displacement 0.106966 0.001800 NO RMS Displacement 0.020592 0.001200 NO Predicted change in Energy=-4.205062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096956 1.243390 0.676857 2 1 0 0.244810 2.204144 1.135242 3 6 0 -1.163910 0.774451 0.424921 4 1 0 -2.027499 1.400521 0.540293 5 1 0 -1.278418 -0.077318 -0.208430 6 6 0 1.211993 0.409742 0.527026 7 1 0 2.191677 0.804057 0.734571 8 1 0 1.200282 -0.347142 -0.235910 9 6 0 -0.346095 -1.422361 1.955036 10 1 0 -0.449898 -2.386041 1.485344 11 6 0 -1.430874 -0.608620 2.114847 12 1 0 -2.423535 -0.966214 1.924822 13 1 0 -1.347275 0.245259 2.749676 14 6 0 0.947910 -0.962389 2.226298 15 1 0 1.797194 -1.607906 2.088214 16 1 0 1.093050 -0.230350 3.012690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074721 0.000000 3 C 1.368634 2.129101 0.000000 4 H 2.134631 2.482572 1.072876 0.000000 5 H 2.102297 3.054627 1.067593 1.818164 0.000000 6 C 1.400260 2.127263 2.405900 3.387644 2.642020 7 H 2.141074 2.431269 3.369973 4.265555 3.702381 8 H 2.140155 3.049925 2.698902 3.751718 2.493494 9 C 2.989358 3.764674 2.799296 3.577329 2.712739 10 H 3.758387 4.655641 3.409255 4.209514 2.980859 11 C 2.798575 3.417482 2.200002 2.621418 2.388125 12 H 3.576680 4.218373 2.620357 2.770415 2.579185 13 H 2.716366 2.996391 2.391266 2.584320 2.976439 14 C 2.826721 3.422234 3.274348 4.156804 3.415814 15 H 3.607302 4.224900 4.148530 5.106366 4.132392 16 H 2.936022 3.189213 3.577714 4.302361 4.002860 6 7 8 9 10 6 C 0.000000 7 H 1.076261 0.000000 8 H 1.074747 1.802763 0.000000 9 C 2.797044 3.589813 2.889225 0.000000 10 H 3.390672 4.209311 3.137342 1.077063 0.000000 11 C 3.246996 4.125978 3.537995 1.365453 2.125515 12 H 4.130878 5.084361 4.264277 2.127144 2.470687 13 H 3.393683 4.110606 3.969220 2.101137 3.054107 14 C 2.200002 2.625364 2.550429 1.399859 2.128301 15 H 2.617379 2.793838 2.710606 2.155423 2.453236 16 H 2.569511 2.732545 3.252466 2.147245 3.059490 11 12 13 14 15 11 C 0.000000 12 H 1.072081 0.000000 13 H 1.067290 1.818347 0.000000 14 C 2.407527 3.384899 2.645792 0.000000 15 H 3.379305 4.272355 3.709372 1.075659 0.000000 16 H 2.705440 3.753841 2.500113 1.084140 1.802258 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 -1.470071 0.030982 0.294658 2 1 0 -1.973527 0.073754 1.243199 3 6 0 -1.110562 -1.170394 -0.253617 4 1 0 -1.442967 -2.099663 0.167129 5 1 0 -0.802042 -1.197269 -1.275306 6 6 0 -1.021348 1.233827 -0.264394 7 1 0 -1.317371 2.163986 0.188942 8 1 0 -0.877022 1.294547 -1.327674 9 6 0 1.458485 -0.059513 -0.298329 10 1 0 1.952642 -0.058482 -1.255341 11 6 0 1.028202 -1.229707 0.258415 12 1 0 1.307029 -2.176721 -0.159650 13 1 0 0.722291 -1.233727 1.280916 14 6 0 1.114024 1.176288 0.261804 15 1 0 1.449813 2.093143 -0.189488 16 1 0 0.988786 1.251531 1.336054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6119103 3.6038373 2.3088945 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.3461288986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.610744888 A.U. after 12 cycles Convg = 0.6159D-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 0.006693229 -0.003830839 -0.006695616 2 1 -0.003243768 -0.001863985 0.005332887 3 6 0.001208385 -0.003599685 -0.000802661 4 1 -0.000530532 -0.000071525 0.000499209 5 1 -0.002785432 0.001684055 -0.006191292 6 6 -0.001092047 -0.008682439 0.016014191 7 1 -0.000843896 -0.000159901 0.000146614 8 1 -0.001301456 -0.001906334 0.003557738 9 6 0.009392468 -0.004196546 0.008438439 10 1 -0.001656215 0.004029307 -0.004878076 11 6 0.000350247 0.004158586 0.001379719 12 1 -0.001201977 0.000710255 -0.001010043 13 1 -0.003507325 -0.000658971 0.006238610 14 6 0.002819805 0.017679242 -0.012470974 15 1 -0.002292725 -0.001685257 -0.000960833 16 1 -0.002008761 -0.001605962 -0.008597912 ------------------------------------------------------------------- Cartesian Forces: Max 0.017679242 RMS 0.005443630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009762599 RMS 0.001909542 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= -5.40D-03 DEPred=-4.21D-03 R= 1.29D+00 SS= 1.41D+00 RLast= 3.08D-01 DXNew= 1.4270D+00 9.2342D-01 Trust test= 1.29D+00 RLast= 3.08D-01 DXMaxT set to 9.23D-01 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01547 0.01973 0.02817 0.02980 0.03167 Eigenvalues --- 0.03766 0.04243 0.04521 0.04780 0.05359 Eigenvalues --- 0.05845 0.06202 0.06369 0.07095 0.07194 Eigenvalues --- 0.07523 0.08069 0.10113 0.10368 0.11488 Eigenvalues --- 0.12071 0.13450 0.13719 0.14941 0.15073 Eigenvalues --- 0.16525 0.30341 0.30430 0.31834 0.33598 Eigenvalues --- 0.34850 0.36537 0.36539 0.36942 0.36944 Eigenvalues --- 0.37064 0.39351 0.40988 0.44811 0.48356 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=-2.40640473D-03 EMin= 1.54702341D-02 Quartic linear search produced a step of 0.64233. Iteration 1 RMS(Cart)= 0.02387159 RMS(Int)= 0.00074691 Iteration 2 RMS(Cart)= 0.00058214 RMS(Int)= 0.00044161 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00044161 Iteration 1 RMS(Cart)= 0.00002391 RMS(Int)= 0.00002748 Iteration 2 RMS(Cart)= 0.00001274 RMS(Int)= 0.00003070 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00003460 Iteration 4 RMS(Cart)= 0.00000366 RMS(Int)= 0.00003713 Iteration 5 RMS(Cart)= 0.00000197 RMS(Int)= 0.00003860 Iteration 6 RMS(Cart)= 0.00000107 RMS(Int)= 0.00003942 Iteration 7 RMS(Cart)= 0.00000058 RMS(Int)= 0.00003987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03093 0.00016 -0.00024 0.00075 0.00051 2.03144 R2 2.58634 0.00062 -0.00120 0.00579 0.00510 2.59145 R3 2.64611 -0.00268 -0.00169 -0.00779 -0.00976 2.63635 R4 5.13319 0.00084 0.04041 0.05785 0.09775 5.23094 R5 2.02744 0.00044 -0.00133 0.00278 0.00145 2.02889 R6 2.01746 -0.00033 0.00466 -0.00424 0.00099 2.01844 R7 4.15740 -0.00248 0.00001 0.00000 0.00000 4.15740 R8 4.51884 0.00237 0.04723 0.05883 0.10579 4.62463 R9 5.12633 0.00089 0.04072 0.05494 0.09504 5.22138 R10 4.51290 0.00261 0.04920 0.05546 0.10451 4.61742 R11 2.03384 -0.00080 -0.00038 -0.00284 -0.00322 2.03062 R12 2.03098 0.00031 0.01187 -0.00541 0.00645 2.03742 R13 4.15740 -0.00976 0.00000 0.00000 0.00000 4.15740 R14 4.85567 -0.00775 -0.00058 -0.03283 -0.03321 4.82246 R15 4.81961 -0.00536 0.02341 -0.01884 0.00445 4.82407 R16 2.03535 -0.00132 -0.00585 -0.00186 -0.00771 2.02765 R17 2.58033 0.00249 -0.00008 0.01299 0.01336 2.59369 R18 2.64535 -0.00328 -0.02245 0.00276 -0.01995 2.62540 R19 2.02594 0.00106 -0.00186 0.00562 0.00376 2.02970 R20 2.01688 -0.00054 0.00332 -0.00303 0.00072 2.01761 R21 2.03270 -0.00068 -0.01238 0.00546 -0.00691 2.02579 R22 2.04873 -0.00419 -0.02484 -0.00643 -0.03145 2.01727 A1 2.10779 -0.00222 -0.01224 -0.01556 -0.02844 2.07935 A2 2.05817 0.00112 0.01075 -0.00175 0.00802 2.06619 A3 1.64703 -0.00302 -0.03345 -0.04171 -0.07505 1.57198 A4 2.10589 0.00099 -0.00174 0.01317 0.01129 2.11717 A5 1.86113 0.00126 0.00298 0.01426 0.01704 1.87816 A6 2.11977 0.00077 -0.00662 -0.00211 -0.00925 2.11052 A7 2.07303 0.00030 0.01104 0.00313 0.01392 2.08695 A8 1.75768 -0.00146 -0.00465 -0.00560 -0.01063 1.74704 A9 2.02978 -0.00113 -0.00986 -0.00642 -0.01635 2.01342 A10 1.75847 -0.00094 -0.00305 -0.00862 -0.01193 1.74654 A11 1.53366 -0.00125 -0.00772 -0.01163 -0.01883 1.51483 A12 1.97356 0.00233 0.02178 0.02420 0.04527 2.01883 A13 1.45614 -0.00273 -0.02334 -0.03283 -0.05572 1.40042 A14 2.07841 0.00060 0.00504 0.00449 0.00948 2.08789 A15 2.07894 -0.00191 -0.01539 0.00296 -0.01277 2.06617 A16 1.76510 -0.00033 -0.01070 -0.00780 -0.01844 1.74666 A17 1.57873 -0.00070 -0.00630 -0.00791 -0.01411 1.56462 A18 1.98759 0.00090 0.01306 0.00343 0.01652 2.00411 A19 1.76076 -0.00081 -0.00347 -0.00284 -0.00644 1.75433 A20 1.51763 -0.00001 -0.00062 -0.00422 -0.00486 1.51277 A21 2.10688 0.00178 0.00499 -0.00657 -0.00194 2.10493 A22 1.63356 -0.00249 -0.03249 -0.04106 -0.07320 1.56036 A23 1.88527 0.00019 -0.00194 0.00535 0.00334 1.88861 A24 2.10329 -0.00181 -0.00188 -0.01817 -0.02095 2.08234 A25 2.05735 0.00130 0.01755 -0.00658 0.00937 2.06673 A26 2.11282 0.00035 -0.01888 0.01945 0.00035 2.11317 A27 1.76028 -0.00199 -0.00299 -0.01120 -0.01462 1.74566 A28 1.75778 -0.00073 -0.00566 -0.01131 -0.01722 1.74056 A29 1.53167 -0.00094 -0.01054 -0.01341 -0.02342 1.50824 A30 1.97758 0.00227 0.02120 0.02586 0.04637 2.02396 A31 2.11305 0.00126 -0.01250 0.01102 -0.00203 2.11102 A32 2.07622 0.00024 0.01684 -0.00621 0.01048 2.08669 A33 2.03176 -0.00145 -0.00888 -0.00844 -0.01720 2.01456 A34 1.45225 -0.00275 -0.02507 -0.03100 -0.05553 1.39672 A35 1.73780 0.00089 0.00773 -0.00306 0.00451 1.74231 A36 1.75215 -0.00052 0.00320 -0.00368 -0.00102 1.75113 A37 1.55446 -0.00007 -0.00316 0.00155 -0.00164 1.55282 A38 1.51347 -0.00071 -0.00521 -0.00508 -0.01064 1.50283 A39 2.12250 0.00257 0.00799 -0.01584 -0.00787 2.11463 A40 2.10340 -0.00166 -0.05046 0.01117 -0.03919 2.06421 A41 2.07851 -0.00178 0.00957 -0.00740 0.00197 2.08048 A42 1.97428 0.00230 0.03298 0.00826 0.04119 2.01547 D1 0.15919 0.00016 0.02487 0.03089 0.05514 0.21433 D2 2.92024 -0.00029 0.00595 0.01328 0.01797 2.93821 D3 -1.75667 0.00206 0.03496 0.04653 0.08110 -1.67557 D4 3.13619 -0.00048 -0.00115 0.00094 0.00020 3.13640 D5 -0.38594 -0.00093 -0.02007 -0.01667 -0.03696 -0.42290 D6 1.22034 0.00142 0.00895 0.01658 0.02616 1.24650 D7 -0.15713 -0.00137 -0.01946 -0.03432 -0.05423 -0.21136 D8 -2.72523 -0.00089 -0.02884 -0.05593 -0.08501 -2.81023 D9 1.74963 -0.00233 -0.02863 -0.04109 -0.07048 1.67915 D10 1.35724 -0.00179 -0.02372 -0.04366 -0.06810 1.28914 D11 -3.13870 -0.00044 0.00739 -0.00387 0.00366 -3.13504 D12 0.57639 0.00004 -0.00199 -0.02548 -0.02711 0.54928 D13 -1.23194 -0.00140 -0.00178 -0.01064 -0.01258 -1.24453 D14 -1.62433 -0.00086 0.00313 -0.01321 -0.01020 -1.63453 D15 -1.97887 0.00101 0.01443 0.00829 0.02291 -1.95596 D16 1.73622 0.00149 0.00505 -0.01333 -0.00786 1.72836 D17 -0.07211 0.00005 0.00526 0.00151 0.00667 -0.06545 D18 -0.46450 0.00060 0.01017 -0.00106 0.00904 -0.45545 D19 3.08810 -0.00050 0.00166 0.00390 0.00575 3.09386 D20 -1.08560 -0.00014 0.00060 -0.01059 -0.01034 -1.09594 D21 1.29339 -0.00129 0.01074 0.00552 0.01701 1.31040 D22 -2.20943 -0.00133 -0.00683 -0.01040 -0.01709 -2.22653 D23 -0.47234 -0.00212 -0.00857 -0.01414 -0.02358 -0.49592 D24 -0.97548 0.00070 -0.01473 0.01086 -0.00434 -0.97981 D25 3.12909 0.00032 0.00212 0.00716 0.00886 3.13795 D26 3.12252 0.00075 -0.00465 0.01834 0.01352 3.13604 D27 0.94391 0.00037 0.01220 0.01464 0.02672 0.97063 D28 3.08832 -0.00018 0.00781 0.01023 0.01776 3.10608 D29 -1.08527 0.00024 0.01237 -0.01257 -0.00029 -1.08556 D30 0.96387 0.00028 0.01120 -0.01432 -0.00331 0.96055 D31 3.12235 -0.00136 -0.03905 -0.00461 -0.04393 3.07843 D32 3.10787 0.00052 0.01148 -0.01327 -0.00173 3.10614 D33 -1.01683 -0.00112 -0.03876 -0.00356 -0.04235 -1.05917 D34 -1.74132 0.00152 0.04124 0.04187 0.08268 -1.65864 D35 0.17271 -0.00027 0.02653 0.02452 0.05044 0.22315 D36 2.92960 -0.00043 0.01097 0.01182 0.02152 2.95112 D37 1.24779 0.00037 0.01279 -0.00002 0.01327 1.26106 D38 -3.12137 -0.00142 -0.00192 -0.01737 -0.01897 -3.14033 D39 -0.36447 -0.00158 -0.01747 -0.03007 -0.04789 -0.41237 D40 -0.07041 -0.00036 -0.01038 0.00821 -0.00246 -0.07287 D41 -0.46358 -0.00047 -0.00568 0.00495 -0.00071 -0.46429 D42 -1.95815 0.00029 -0.00048 0.01062 0.00997 -1.94818 D43 1.73925 0.00190 0.00541 -0.01600 -0.01057 1.72868 D44 1.74963 -0.00268 -0.04284 -0.04182 -0.08546 1.66417 D45 1.35646 -0.00279 -0.03813 -0.04508 -0.08371 1.27275 D46 -0.13811 -0.00203 -0.03293 -0.03941 -0.07303 -0.21114 D47 -2.72390 -0.00042 -0.02704 -0.06603 -0.09357 -2.81746 D48 -1.24337 -0.00130 -0.01407 0.00007 -0.01409 -1.25746 D49 -1.63654 -0.00141 -0.00936 -0.00319 -0.01234 -1.64888 D50 -3.13112 -0.00064 -0.00416 0.00248 -0.00166 -3.13277 D51 0.56629 0.00096 0.00173 -0.02414 -0.02220 0.54409 D52 -0.47435 -0.00170 -0.01019 -0.00956 -0.02069 -0.49504 D53 1.29636 -0.00151 0.01079 0.00435 0.01586 1.31222 D54 -2.21233 -0.00109 -0.00514 -0.00355 -0.00863 -2.22097 Item Value Threshold Converged? Maximum Force 0.005357 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.093935 0.001800 NO RMS Displacement 0.024047 0.001200 NO Predicted change in Energy=-2.427247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103768 1.222203 0.669749 2 1 0 0.220268 2.160050 1.182074 3 6 0 -1.159333 0.753410 0.414078 4 1 0 -2.018018 1.386105 0.536811 5 1 0 -1.290671 -0.072207 -0.250735 6 6 0 1.224527 0.405251 0.518822 7 1 0 2.201362 0.798738 0.732457 8 1 0 1.201205 -0.362107 -0.238174 9 6 0 -0.331777 -1.407103 1.970285 10 1 0 -0.441068 -2.336333 1.445040 11 6 0 -1.425766 -0.594268 2.132447 12 1 0 -2.416815 -0.954618 1.928491 13 1 0 -1.368829 0.239051 2.797473 14 6 0 0.951129 -0.944115 2.234768 15 1 0 1.773897 -1.614786 2.084974 16 1 0 1.092488 -0.206050 2.992939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074991 0.000000 3 C 1.371335 2.114652 0.000000 4 H 2.132255 2.454644 1.073642 0.000000 5 H 2.113587 3.052679 1.068115 1.809955 0.000000 6 C 1.395095 2.127853 2.411425 3.387697 2.673276 7 H 2.140830 2.445416 3.376046 4.264557 3.730886 8 H 2.130430 3.056243 2.691087 3.744361 2.508714 9 C 2.965526 3.694674 2.788270 3.563744 2.763034 10 H 3.682540 4.552360 3.335461 4.143452 2.953599 11 C 2.789001 3.346476 2.200003 2.611263 2.443431 12 H 3.560382 4.148796 2.606160 2.752235 2.606890 13 H 2.768093 2.970688 2.447249 2.616825 3.065055 14 C 2.803611 3.358298 3.263518 4.138697 3.458846 15 H 3.583392 4.180715 4.123601 5.077477 4.150502 16 H 2.900807 3.104582 3.555529 4.271156 4.027255 6 7 8 9 10 6 C 0.000000 7 H 1.074560 0.000000 8 H 1.078159 1.813836 0.000000 9 C 2.795255 3.579769 2.884327 0.000000 10 H 3.338917 4.161597 3.070479 1.072984 0.000000 11 C 3.259888 4.129951 3.546085 1.372520 2.115880 12 H 4.134704 5.082550 4.258588 2.133981 2.458950 13 H 3.456207 4.162188 4.022638 2.114129 3.053263 14 C 2.200000 2.618693 2.552785 1.389301 2.121357 15 H 2.614419 2.799487 2.700778 2.118997 2.415827 16 H 2.551936 2.710900 3.236706 2.125296 3.047277 11 12 13 14 15 11 C 0.000000 12 H 1.074071 0.000000 13 H 1.067671 1.810594 0.000000 14 C 2.404682 3.381858 2.664343 0.000000 15 H 3.358802 4.245277 3.717673 1.072000 0.000000 16 H 2.689380 3.742808 2.508865 1.067495 1.809214 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 -1.453726 0.003100 0.301781 2 1 0 -1.885464 0.007857 1.286253 3 6 0 -1.080535 -1.191908 -0.257900 4 1 0 -1.386240 -2.124461 0.177526 5 1 0 -0.827805 -1.232247 -1.294900 6 6 0 -1.055930 1.219389 -0.253819 7 1 0 -1.358893 2.139880 0.210494 8 1 0 -0.919199 1.274657 -1.321844 9 6 0 1.449046 -0.019952 -0.304621 10 1 0 1.865208 -0.019221 -1.293613 11 6 0 1.057855 -1.208774 0.258835 12 1 0 1.342789 -2.147544 -0.178374 13 1 0 0.808957 -1.243133 1.296520 14 6 0 1.083198 1.195774 0.259578 15 1 0 1.406581 2.097025 -0.222453 16 1 0 0.954617 1.261414 1.317267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5968580 3.6339852 2.3241119 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.6954883938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.613691015 A.U. after 12 cycles Convg = 0.6913D-08 -V/T = 2.0021 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 0.006239942 -0.001692822 -0.002815975 2 1 -0.000733917 -0.000938605 0.002724289 3 6 -0.002063922 -0.004695920 0.003293353 4 1 -0.000088622 0.000109037 0.000868821 5 1 -0.001037082 -0.000193127 -0.004458448 6 6 -0.005775709 -0.008509738 0.011213033 7 1 -0.000047275 -0.000251436 0.000137531 8 1 0.000749703 0.000046147 0.005032891 9 6 -0.000174584 0.002711368 0.004756648 10 1 -0.000657196 -0.000216590 -0.002992076 11 6 -0.000893903 0.003453890 -0.004556384 12 1 0.000179094 0.000100782 -0.000724176 13 1 -0.001275491 0.000676405 0.004668274 14 6 0.000393415 0.003985424 -0.018199738 15 1 0.003416042 0.000574397 0.000481149 16 1 0.001769504 0.004840790 0.000570807 ------------------------------------------------------------------- Cartesian Forces: Max 0.018199738 RMS 0.004229715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008044580 RMS 0.001536729 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.95D-03 DEPred=-2.43D-03 R= 1.21D+00 SS= 1.41D+00 RLast= 3.96D-01 DXNew= 1.5530D+00 1.1879D+00 Trust test= 1.21D+00 RLast= 3.96D-01 DXMaxT set to 1.19D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01224 0.01893 0.02692 0.02827 0.03220 Eigenvalues --- 0.03749 0.03963 0.04616 0.04747 0.05393 Eigenvalues --- 0.05855 0.06281 0.06553 0.07136 0.07197 Eigenvalues --- 0.07488 0.07965 0.10165 0.10648 0.11378 Eigenvalues --- 0.12062 0.13309 0.13461 0.15078 0.15211 Eigenvalues --- 0.16739 0.30024 0.30109 0.32279 0.33652 Eigenvalues --- 0.36278 0.36537 0.36914 0.36943 0.37054 Eigenvalues --- 0.37137 0.39506 0.41078 0.45276 0.49268 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=-1.08943813D-03 EMin= 1.22411363D-02 Quartic linear search produced a step of 0.45735. Iteration 1 RMS(Cart)= 0.01875879 RMS(Int)= 0.00044720 Iteration 2 RMS(Cart)= 0.00033560 RMS(Int)= 0.00029252 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00029252 Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00001435 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00001601 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00001815 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00001961 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.00002051 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00002104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03144 0.00040 0.00023 0.00135 0.00159 2.03303 R2 2.59145 0.00244 0.00233 0.00511 0.00764 2.59909 R3 2.63635 -0.00273 -0.00446 -0.00912 -0.01381 2.62254 R4 5.23094 0.00007 0.04471 0.03502 0.07953 5.31047 R5 2.02889 0.00023 0.00066 0.00009 0.00075 2.02964 R6 2.01844 0.00119 0.00045 0.00575 0.00666 2.02510 R7 4.15740 -0.00383 0.00000 0.00000 0.00000 4.15740 R8 4.62463 0.00065 0.04838 0.03502 0.08324 4.70787 R9 5.22138 -0.00059 0.04347 0.03276 0.07600 5.29738 R10 4.61742 0.00071 0.04780 0.03462 0.08223 4.69965 R11 2.03062 -0.00011 -0.00147 0.00023 -0.00124 2.02939 R12 2.03742 -0.00093 0.00295 -0.00526 -0.00245 2.03498 R13 4.15740 -0.00804 0.00000 0.00000 0.00000 4.15740 R14 4.82246 -0.00392 -0.01519 -0.02223 -0.03728 4.78518 R15 4.82407 -0.00626 0.00204 -0.02645 -0.02433 4.79974 R16 2.02765 0.00172 -0.00353 0.00617 0.00265 2.03030 R17 2.59369 0.00107 0.00611 0.00053 0.00681 2.60050 R18 2.62540 0.00213 -0.00913 0.00232 -0.00703 2.61837 R19 2.02970 -0.00006 0.00172 -0.00178 -0.00006 2.02964 R20 2.01761 0.00164 0.00033 0.00632 0.00703 2.02463 R21 2.02579 0.00220 -0.00316 0.00494 0.00177 2.02756 R22 2.01727 0.00457 -0.01439 0.01462 0.00011 2.01738 A1 2.07935 -0.00036 -0.01301 -0.00161 -0.01512 2.06422 A2 2.06619 -0.00059 0.00367 -0.00366 -0.00068 2.06551 A3 1.57198 -0.00131 -0.03433 -0.01932 -0.05351 1.51847 A4 2.11717 0.00090 0.00516 0.00182 0.00681 2.12399 A5 1.87816 0.00102 0.00779 0.00392 0.01146 1.88962 A6 2.11052 0.00043 -0.00423 -0.00472 -0.00937 2.10115 A7 2.08695 -0.00011 0.00637 0.00097 0.00706 2.09401 A8 1.74704 -0.00081 -0.00486 -0.00291 -0.00792 1.73912 A9 2.01342 -0.00051 -0.00748 0.00052 -0.00690 2.00652 A10 1.74654 -0.00063 -0.00546 -0.00543 -0.01125 1.73529 A11 1.51483 -0.00094 -0.00861 -0.00938 -0.01767 1.49716 A12 2.01883 0.00230 0.02070 0.01512 0.03528 2.05411 A13 1.40042 -0.00232 -0.02548 -0.01873 -0.04379 1.35663 A14 2.08789 -0.00041 0.00433 -0.00105 0.00322 2.09111 A15 2.06617 0.00053 -0.00584 0.01327 0.00709 2.07327 A16 1.74666 0.00043 -0.00844 -0.00049 -0.00890 1.73776 A17 1.56462 -0.00032 -0.00645 -0.00364 -0.00997 1.55465 A18 2.00411 -0.00055 0.00756 -0.00309 0.00426 2.00836 A19 1.75433 -0.00046 -0.00294 -0.00359 -0.00665 1.74768 A20 1.51277 -0.00125 -0.00222 -0.00739 -0.00963 1.50313 A21 2.10493 0.00220 -0.00089 -0.00780 -0.00874 2.09620 A22 1.56036 -0.00136 -0.03348 -0.01811 -0.05146 1.50890 A23 1.88861 0.00042 0.00153 0.00182 0.00312 1.89173 A24 2.08234 -0.00058 -0.00958 -0.00570 -0.01594 2.06641 A25 2.06673 -0.00012 0.00429 -0.00341 -0.00025 2.06648 A26 2.11317 0.00059 0.00016 0.00578 0.00573 2.11890 A27 1.74566 -0.00108 -0.00669 -0.00282 -0.00962 1.73604 A28 1.74056 -0.00043 -0.00788 -0.00356 -0.01179 1.72877 A29 1.50824 -0.00076 -0.01071 -0.00791 -0.01831 1.48994 A30 2.02396 0.00205 0.02121 0.01516 0.03591 2.05986 A31 2.11102 0.00070 -0.00093 -0.00614 -0.00751 2.10351 A32 2.08669 -0.00048 0.00479 0.00096 0.00558 2.09227 A33 2.01456 -0.00034 -0.00787 0.00118 -0.00655 2.00801 A34 1.39672 -0.00196 -0.02540 -0.01846 -0.04343 1.35329 A35 1.74231 -0.00008 0.00206 -0.00316 -0.00112 1.74118 A36 1.75113 -0.00071 -0.00046 -0.00767 -0.00831 1.74282 A37 1.55282 0.00024 -0.00075 0.00089 0.00022 1.55303 A38 1.50283 -0.00067 -0.00487 -0.00475 -0.00977 1.49306 A39 2.11463 0.00091 -0.00360 -0.01568 -0.01922 2.09541 A40 2.06421 0.00197 -0.01792 0.02484 0.00694 2.07115 A41 2.08048 -0.00080 0.00090 0.00168 0.00231 2.08278 A42 2.01547 -0.00110 0.01884 -0.01254 0.00607 2.02155 D1 0.21433 -0.00020 0.02522 0.01376 0.03866 0.25299 D2 2.93821 -0.00087 0.00822 0.00499 0.01249 2.95070 D3 -1.67557 0.00097 0.03709 0.02425 0.06124 -1.61433 D4 3.13640 -0.00059 0.00009 -0.00493 -0.00459 3.13181 D5 -0.42290 -0.00126 -0.01690 -0.01370 -0.03076 -0.45366 D6 1.24650 0.00058 0.01197 0.00556 0.01798 1.26448 D7 -0.21136 -0.00080 -0.02480 -0.01866 -0.04365 -0.25501 D8 -2.81023 0.00021 -0.03888 -0.03597 -0.07505 -2.88529 D9 1.67915 -0.00123 -0.03223 -0.02372 -0.05634 1.62281 D10 1.28914 -0.00241 -0.03115 -0.02920 -0.06066 1.22849 D11 -3.13504 -0.00043 0.00167 -0.00035 0.00139 -3.13364 D12 0.54928 0.00058 -0.01240 -0.01767 -0.03001 0.51927 D13 -1.24453 -0.00086 -0.00575 -0.00541 -0.01130 -1.25582 D14 -1.63453 -0.00204 -0.00467 -0.01089 -0.01561 -1.65014 D15 -1.95596 0.00042 0.01048 0.00389 0.01441 -1.94155 D16 1.72836 0.00143 -0.00360 -0.01342 -0.01700 1.71136 D17 -0.06545 -0.00001 0.00305 -0.00117 0.00172 -0.06373 D18 -0.45545 -0.00119 0.00414 -0.00665 -0.00260 -0.45805 D19 3.09386 -0.00011 0.00263 0.00901 0.01173 3.10558 D20 -1.09594 -0.00103 -0.00473 -0.00126 -0.00636 -1.10230 D21 1.31040 -0.00057 0.00778 0.00650 0.01475 1.32514 D22 -2.22653 -0.00100 -0.00782 -0.00303 -0.01088 -2.23740 D23 -0.49592 -0.00117 -0.01078 -0.00595 -0.01740 -0.51332 D24 -0.97981 0.00070 -0.00198 0.00247 0.00013 -0.97969 D25 3.13795 0.00045 0.00405 0.01112 0.01484 -3.13039 D26 3.13604 0.00073 0.00618 0.01033 0.01631 -3.13083 D27 0.97063 0.00048 0.01222 0.01897 0.03103 1.00165 D28 3.10608 0.00001 0.00812 0.00341 0.01133 3.11741 D29 -1.08556 -0.00055 -0.00013 -0.00667 -0.00696 -1.09252 D30 0.96055 -0.00037 -0.00152 -0.00249 -0.00418 0.95637 D31 3.07843 0.00147 -0.02009 0.02053 0.00025 3.07868 D32 3.10614 -0.00082 -0.00079 -0.00496 -0.00583 3.10031 D33 -1.05917 0.00102 -0.01937 0.01805 -0.00140 -1.06057 D34 -1.65864 0.00069 0.03781 0.01925 0.05693 -1.60170 D35 0.22315 -0.00031 0.02307 0.01063 0.03334 0.25650 D36 2.95112 -0.00074 0.00984 -0.00018 0.00896 2.96008 D37 1.26106 0.00012 0.00607 0.00143 0.00794 1.26900 D38 -3.14033 -0.00089 -0.00868 -0.00719 -0.01565 3.12720 D39 -0.41237 -0.00132 -0.02190 -0.01800 -0.04004 -0.45240 D40 -0.07287 0.00054 -0.00113 0.00451 0.00315 -0.06972 D41 -0.46429 -0.00001 -0.00033 0.00033 -0.00017 -0.46446 D42 -1.94818 0.00074 0.00456 0.00687 0.01132 -1.93687 D43 1.72868 0.00095 -0.00483 -0.01736 -0.02232 1.70635 D44 1.66417 -0.00091 -0.03908 -0.01782 -0.05726 1.60691 D45 1.27275 -0.00146 -0.03828 -0.02200 -0.06058 1.21217 D46 -0.21114 -0.00071 -0.03340 -0.01546 -0.04909 -0.26023 D47 -2.81746 -0.00050 -0.04279 -0.03969 -0.08274 -2.90020 D48 -1.25746 -0.00028 -0.00644 0.00014 -0.00632 -1.26378 D49 -1.64888 -0.00083 -0.00564 -0.00404 -0.00964 -1.65852 D50 -3.13277 -0.00008 -0.00076 0.00250 0.00184 -3.13093 D51 0.54409 0.00013 -0.01015 -0.02172 -0.03180 0.51229 D52 -0.49504 -0.00120 -0.00946 -0.00667 -0.01685 -0.51189 D53 1.31222 -0.00105 0.00725 0.00598 0.01354 1.32576 D54 -2.22097 -0.00121 -0.00395 -0.00595 -0.01000 -2.23096 Item Value Threshold Converged? Maximum Force 0.003669 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.072181 0.001800 NO RMS Displacement 0.018830 0.001200 NO Predicted change in Energy=-9.211023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108933 1.206059 0.665106 2 1 0 0.212196 2.121854 1.220145 3 6 0 -1.159154 0.740605 0.406319 4 1 0 -2.010876 1.380976 0.540685 5 1 0 -1.303141 -0.064130 -0.286559 6 6 0 1.227354 0.398859 0.511747 7 1 0 2.202967 0.791373 0.729422 8 1 0 1.204844 -0.383416 -0.227966 9 6 0 -0.327925 -1.395989 1.979127 10 1 0 -0.441592 -2.302119 1.413164 11 6 0 -1.426958 -0.584063 2.142277 12 1 0 -2.412885 -0.950396 1.924770 13 1 0 -1.389002 0.232828 2.834463 14 6 0 0.953551 -0.937090 2.238092 15 1 0 1.779761 -1.604640 2.086594 16 1 0 1.098293 -0.177489 2.974110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075831 0.000000 3 C 1.375377 2.109682 0.000000 4 H 2.130650 2.439799 1.074039 0.000000 5 H 2.124382 3.056948 1.071639 1.809296 0.000000 6 C 1.387788 2.121576 2.413156 3.384010 2.693521 7 H 2.135669 2.444209 3.377992 4.259076 3.749253 8 H 2.127211 3.059208 2.693367 3.747634 2.528906 9 C 2.947567 3.639094 2.780235 3.551475 2.803254 10 H 3.629046 4.476185 3.284327 4.097445 2.939374 11 C 2.783079 3.295321 2.200004 2.601429 2.486947 12 H 3.549171 4.101983 2.595577 2.740911 2.628112 13 H 2.810177 2.956057 2.491295 2.639392 3.136293 14 C 2.789400 3.308015 3.260916 4.128250 3.496939 15 H 3.565434 4.134580 4.118340 5.066821 4.184413 16 H 2.867845 3.024655 3.540129 4.244679 4.051135 6 7 8 9 10 6 C 0.000000 7 H 1.073904 0.000000 8 H 1.076864 1.814655 0.000000 9 C 2.791698 3.570956 2.871576 0.000000 10 H 3.300487 4.126850 3.014213 1.074386 0.000000 11 C 3.266518 4.130901 3.547491 1.376124 2.110514 12 H 4.131399 5.076288 4.247788 2.132737 2.444359 13 H 3.502556 4.200645 4.060329 2.123802 3.056736 14 C 2.199999 2.612414 2.539911 1.385580 2.119017 15 H 2.607548 2.786018 2.679386 2.120713 2.423715 16 H 2.532206 2.682838 3.210460 2.123401 3.053171 11 12 13 14 15 11 C 0.000000 12 H 1.074039 0.000000 13 H 1.071389 1.809943 0.000000 14 C 2.408450 3.381011 2.685503 0.000000 15 H 3.365669 4.246470 3.738537 1.072939 0.000000 16 H 2.689636 3.745246 2.524777 1.067552 1.813517 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 -1.441456 -0.015386 0.306780 2 1 0 -1.815371 -0.025957 1.315486 3 6 0 -1.059295 -1.209397 -0.258865 4 1 0 -1.343673 -2.140806 0.194088 5 1 0 -0.850616 -1.262076 -1.308669 6 6 0 -1.079575 1.203654 -0.249041 7 1 0 -1.388497 2.117943 0.222036 8 1 0 -0.935064 1.265414 -1.314376 9 6 0 1.441096 0.005215 -0.308539 10 1 0 1.802300 0.003555 -1.320386 11 6 0 1.078840 -1.194944 0.259004 12 1 0 1.369241 -2.123353 -0.196280 13 1 0 0.875875 -1.248838 1.309611 14 6 0 1.062129 1.213443 0.253957 15 1 0 1.360474 2.122968 -0.230763 16 1 0 0.914895 1.275638 1.309476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5780599 3.6580926 2.3336100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.8372554882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.614832973 A.U. after 12 cycles Convg = 0.4600D-08 -V/T = 2.0021 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 0.003007456 -0.000431361 -0.000435348 2 1 0.000217465 -0.000187971 0.000344150 3 6 -0.003105370 -0.005728199 0.005930820 4 1 -0.000067561 0.000027008 0.000667743 5 1 0.000147979 0.000356985 -0.001625894 6 6 -0.004478894 -0.008129962 0.009170520 7 1 0.000353238 -0.000428128 0.000459169 8 1 0.000830938 0.000548938 0.003301014 9 6 -0.000017485 0.002540809 0.001292397 10 1 0.000081560 -0.000904787 -0.000337347 11 6 -0.000824675 0.005693288 -0.006910940 12 1 -0.000009096 -0.000129492 -0.000383838 13 1 -0.000251999 -0.000195976 0.001699838 14 6 -0.000307574 0.002411422 -0.015465838 15 1 0.002614044 0.001168094 0.000495819 16 1 0.001809976 0.003389331 0.001797736 ------------------------------------------------------------------- Cartesian Forces: Max 0.015465838 RMS 0.003645130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006714024 RMS 0.001254570 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 Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.14D-03 DEPred=-9.21D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 3.06D-01 DXNew= 1.9978D+00 9.1745D-01 Trust test= 1.24D+00 RLast= 3.06D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01132 0.01850 0.02660 0.02823 0.03263 Eigenvalues --- 0.03626 0.03924 0.04683 0.04778 0.05375 Eigenvalues --- 0.05840 0.06273 0.06687 0.07063 0.07204 Eigenvalues --- 0.07335 0.07949 0.10159 0.10482 0.11268 Eigenvalues --- 0.12119 0.13065 0.13260 0.14776 0.15163 Eigenvalues --- 0.16443 0.29612 0.29720 0.32100 0.33563 Eigenvalues --- 0.36230 0.36539 0.36727 0.36943 0.36977 Eigenvalues --- 0.37070 0.39495 0.40432 0.44850 0.48530 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: 8 7 RFO step: Lambda=-1.29253251D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.43308 -0.43308 Iteration 1 RMS(Cart)= 0.00938329 RMS(Int)= 0.00013263 Iteration 2 RMS(Cart)= 0.00007789 RMS(Int)= 0.00010462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010462 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03303 0.00004 0.00069 -0.00032 0.00037 2.03340 R2 2.59909 0.00211 0.00331 0.00298 0.00628 2.60536 R3 2.62254 -0.00082 -0.00598 -0.00120 -0.00726 2.61528 R4 5.31047 -0.00078 0.03444 0.00515 0.03958 5.35004 R5 2.02964 0.00015 0.00033 0.00016 0.00048 2.03012 R6 2.02510 0.00035 0.00288 -0.00066 0.00237 2.02748 R7 4.15740 -0.00449 0.00000 0.00000 0.00000 4.15741 R8 4.70787 -0.00079 0.03605 -0.00145 0.03457 4.74243 R9 5.29738 -0.00100 0.03292 0.00804 0.04092 5.33830 R10 4.69965 -0.00083 0.03561 -0.00014 0.03543 4.73508 R11 2.02939 0.00026 -0.00054 0.00110 0.00056 2.02995 R12 2.03498 -0.00071 -0.00106 -0.00452 -0.00564 2.02934 R13 4.15740 -0.00671 0.00000 0.00000 0.00000 4.15739 R14 4.78518 -0.00263 -0.01615 -0.00924 -0.02542 4.75975 R15 4.79974 -0.00486 -0.01054 -0.02034 -0.03077 4.76897 R16 2.03030 0.00093 0.00115 0.00129 0.00243 2.03273 R17 2.60050 0.00160 0.00295 0.00249 0.00544 2.60594 R18 2.61837 0.00117 -0.00305 -0.00110 -0.00421 2.61415 R19 2.02964 0.00013 -0.00003 0.00032 0.00030 2.02994 R20 2.02463 0.00067 0.00304 -0.00065 0.00254 2.02717 R21 2.02756 0.00122 0.00077 0.00081 0.00158 2.02914 R22 2.01738 0.00402 0.00005 0.00808 0.00813 2.02552 A1 2.06422 0.00030 -0.00655 0.00140 -0.00533 2.05890 A2 2.06551 -0.00076 -0.00029 -0.00269 -0.00320 2.06231 A3 1.51847 -0.00026 -0.02317 0.00556 -0.01753 1.50094 A4 2.12399 0.00043 0.00295 0.00164 0.00451 2.12850 A5 1.88962 0.00050 0.00496 -0.00122 0.00361 1.89323 A6 2.10115 0.00047 -0.00406 0.00136 -0.00283 2.09831 A7 2.09401 -0.00061 0.00306 -0.00478 -0.00185 2.09216 A8 1.73912 -0.00049 -0.00343 0.00059 -0.00286 1.73626 A9 2.00652 -0.00016 -0.00299 0.00363 0.00068 2.00720 A10 1.73529 -0.00049 -0.00487 -0.00127 -0.00632 1.72897 A11 1.49716 -0.00057 -0.00765 -0.00229 -0.00985 1.48731 A12 2.05411 0.00191 0.01528 0.00013 0.01524 2.06935 A13 1.35663 -0.00159 -0.01897 -0.00047 -0.01928 1.33735 A14 2.09111 -0.00031 0.00139 0.00150 0.00282 2.09392 A15 2.07327 0.00047 0.00307 0.00751 0.01040 2.08366 A16 1.73776 0.00037 -0.00385 0.00279 -0.00106 1.73670 A17 1.55465 -0.00022 -0.00432 0.00157 -0.00272 1.55193 A18 2.00836 -0.00055 0.00184 -0.00365 -0.00206 2.00630 A19 1.74768 -0.00047 -0.00288 -0.00376 -0.00668 1.74100 A20 1.50313 -0.00114 -0.00417 -0.00510 -0.00926 1.49387 A21 2.09620 0.00200 -0.00378 -0.00760 -0.01134 2.08486 A22 1.50890 -0.00030 -0.02229 0.00816 -0.01410 1.49480 A23 1.89173 0.00047 0.00135 -0.00014 0.00111 1.89284 A24 2.06641 0.00016 -0.00690 0.00006 -0.00702 2.05939 A25 2.06648 -0.00071 -0.00011 -0.00348 -0.00387 2.06261 A26 2.11890 0.00054 0.00248 0.00475 0.00715 2.12605 A27 1.73604 -0.00055 -0.00417 0.00239 -0.00180 1.73423 A28 1.72877 -0.00036 -0.00510 0.00090 -0.00438 1.72439 A29 1.48994 -0.00043 -0.00793 0.00012 -0.00773 1.48221 A30 2.05986 0.00179 0.01555 -0.00075 0.01463 2.07449 A31 2.10351 0.00050 -0.00325 -0.00111 -0.00451 2.09901 A32 2.09227 -0.00070 0.00242 -0.00267 -0.00037 2.09191 A33 2.00801 -0.00010 -0.00284 0.00265 -0.00015 2.00786 A34 1.35329 -0.00150 -0.01881 -0.00081 -0.01947 1.33382 A35 1.74118 -0.00023 -0.00049 -0.00094 -0.00145 1.73973 A36 1.74282 -0.00059 -0.00360 -0.00313 -0.00676 1.73606 A37 1.55303 0.00001 0.00009 0.00129 0.00143 1.55447 A38 1.49306 -0.00048 -0.00423 -0.00115 -0.00536 1.48770 A39 2.09541 0.00106 -0.00832 -0.00659 -0.01487 2.08054 A40 2.07115 0.00166 0.00301 0.01512 0.01808 2.08923 A41 2.08278 -0.00042 0.00100 0.00141 0.00213 2.08491 A42 2.02155 -0.00129 0.00263 -0.01127 -0.00892 2.01262 D1 0.25299 -0.00034 0.01674 -0.00624 0.01042 0.26341 D2 2.95070 -0.00115 0.00541 -0.00482 0.00042 2.95112 D3 -1.61433 0.00042 0.02652 -0.00559 0.02095 -1.59338 D4 3.13181 -0.00058 -0.00199 -0.00513 -0.00709 3.12471 D5 -0.45366 -0.00139 -0.01332 -0.00371 -0.01709 -0.47076 D6 1.26448 0.00017 0.00779 -0.00447 0.00344 1.26792 D7 -0.25501 -0.00016 -0.01890 0.00524 -0.01368 -0.26869 D8 -2.88529 0.00083 -0.03250 -0.00523 -0.03785 -2.92314 D9 1.62281 -0.00059 -0.02440 0.00306 -0.02143 1.60138 D10 1.22849 -0.00158 -0.02627 0.00015 -0.02616 1.20233 D11 -3.13364 -0.00007 0.00060 0.00352 0.00418 -3.12947 D12 0.51927 0.00092 -0.01300 -0.00695 -0.02000 0.49926 D13 -1.25582 -0.00050 -0.00489 0.00135 -0.00358 -1.25940 D14 -1.65014 -0.00149 -0.00676 -0.00156 -0.00831 -1.65845 D15 -1.94155 0.00017 0.00624 0.00031 0.00654 -1.93501 D16 1.71136 0.00116 -0.00736 -0.01016 -0.01764 1.69372 D17 -0.06373 -0.00026 0.00074 -0.00186 -0.00121 -0.06494 D18 -0.45805 -0.00125 -0.00113 -0.00477 -0.00594 -0.46399 D19 3.10558 -0.00005 0.00508 0.00218 0.00726 3.11284 D20 -1.10230 -0.00089 -0.00276 0.00111 -0.00178 -1.10408 D21 1.32514 -0.00036 0.00639 -0.00012 0.00632 1.33146 D22 -2.23740 -0.00096 -0.00471 0.00082 -0.00400 -2.24141 D23 -0.51332 -0.00072 -0.00753 0.00019 -0.00759 -0.52091 D24 -0.97969 0.00065 0.00006 0.00681 0.00673 -0.97296 D25 -3.13039 0.00040 0.00643 0.00700 0.01333 -3.11706 D26 -3.13083 0.00046 0.00706 0.00558 0.01254 -3.11830 D27 1.00165 0.00020 0.01344 0.00577 0.01914 1.02079 D28 3.11741 -0.00011 0.00491 -0.00345 0.00139 3.11880 D29 -1.09252 -0.00092 -0.00301 -0.00434 -0.00741 -1.09993 D30 0.95637 -0.00009 -0.00181 -0.00153 -0.00337 0.95300 D31 3.07868 0.00142 0.00011 0.01325 0.01326 3.09194 D32 3.10031 -0.00045 -0.00252 -0.00023 -0.00281 3.09751 D33 -1.06057 0.00106 -0.00060 0.01456 0.01383 -1.04674 D34 -1.60170 0.00034 0.02466 -0.00921 0.01548 -1.58623 D35 0.25650 -0.00028 0.01444 -0.00692 0.00744 0.26394 D36 2.96008 -0.00109 0.00388 -0.00923 -0.00549 2.95458 D37 1.26900 0.00015 0.00344 -0.00417 -0.00058 1.26843 D38 3.12720 -0.00047 -0.00678 -0.00188 -0.00861 3.11859 D39 -0.45240 -0.00128 -0.01734 -0.00419 -0.02155 -0.47395 D40 -0.06972 0.00011 0.00136 0.00120 0.00243 -0.06729 D41 -0.46446 -0.00030 -0.00007 -0.00142 -0.00154 -0.46600 D42 -1.93687 0.00037 0.00490 0.00027 0.00515 -1.93172 D43 1.70635 0.00083 -0.00967 -0.00797 -0.01770 1.68865 D44 1.60691 -0.00026 -0.02480 0.00957 -0.01534 1.59157 D45 1.21217 -0.00067 -0.02624 0.00695 -0.01931 1.19286 D46 -0.26023 0.00000 -0.02126 0.00864 -0.01262 -0.27286 D47 -2.90020 0.00046 -0.03583 0.00040 -0.03547 -2.93567 D48 -1.26378 -0.00020 -0.00274 0.00399 0.00121 -1.26257 D49 -1.65852 -0.00061 -0.00418 0.00137 -0.00276 -1.66128 D50 -3.13093 0.00006 0.00080 0.00306 0.00393 -3.12700 D51 0.51229 0.00052 -0.01377 -0.00518 -0.01892 0.49337 D52 -0.51189 -0.00075 -0.00730 -0.00086 -0.00841 -0.52029 D53 1.32576 -0.00052 0.00586 0.00080 0.00671 1.33247 D54 -2.23096 -0.00113 -0.00433 -0.00221 -0.00663 -2.23759 Item Value Threshold Converged? Maximum Force 0.003344 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.031547 0.001800 NO RMS Displacement 0.009380 0.001200 NO Predicted change in Energy=-2.365262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110958 1.199790 0.662337 2 1 0 0.213463 2.105915 1.233532 3 6 0 -1.162499 0.739048 0.403810 4 1 0 -2.010207 1.383094 0.547695 5 1 0 -1.310487 -0.054214 -0.303253 6 6 0 1.226346 0.395144 0.508181 7 1 0 2.203082 0.783669 0.729410 8 1 0 1.207610 -0.398584 -0.214914 9 6 0 -0.326763 -1.391263 1.982502 10 1 0 -0.441307 -2.291169 1.404469 11 6 0 -1.430582 -0.580532 2.143598 12 1 0 -2.412863 -0.952255 1.918110 13 1 0 -1.401603 0.227154 2.848974 14 6 0 0.954875 -0.937375 2.237542 15 1 0 1.791410 -1.593721 2.087845 16 1 0 1.104933 -0.161478 2.961658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076027 0.000000 3 C 1.378700 2.109511 0.000000 4 H 2.132154 2.436708 1.074293 0.000000 5 H 2.127297 3.057823 1.072894 1.810959 0.000000 6 C 1.383947 2.116318 2.415728 3.384210 2.701086 7 H 2.134160 2.441528 3.381589 4.259593 3.756808 8 H 2.127678 3.059222 2.700823 3.756367 2.543070 9 C 2.940747 3.617051 2.780098 3.548198 2.824905 10 H 3.611447 4.448852 3.271643 4.086038 2.945463 11 C 2.782090 3.278430 2.200005 2.595900 2.505696 12 H 3.546538 4.088843 2.591721 2.737521 2.637454 13 H 2.831120 2.957674 2.509588 2.646220 3.166070 14 C 2.785846 3.289277 3.264389 4.126968 3.516742 15 H 3.558047 4.111822 4.123514 5.068114 4.208229 16 H 2.850950 2.987007 3.534796 4.232849 4.062683 6 7 8 9 10 6 C 0.000000 7 H 1.074201 0.000000 8 H 1.073882 1.811197 0.000000 9 C 2.788731 3.563802 2.858032 0.000000 10 H 3.286438 4.111341 2.987173 1.075674 0.000000 11 C 3.268914 4.130918 3.543407 1.379004 2.109799 12 H 4.128828 5.072809 4.238415 2.132765 2.437940 13 H 3.523300 4.218532 4.072707 2.127281 3.057893 14 C 2.199998 2.606621 2.523630 1.383350 2.115678 15 H 2.601965 2.768899 2.659299 2.130433 2.436895 16 H 2.518753 2.661233 3.187062 2.126234 3.057986 11 12 13 14 15 11 C 0.000000 12 H 1.074197 0.000000 13 H 1.072731 1.811121 0.000000 14 C 2.413828 3.382886 2.698696 0.000000 15 H 3.378001 4.256313 3.753696 1.073774 0.000000 16 H 2.696973 3.753560 2.538987 1.071856 1.812766 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 -1.437458 -0.014188 0.307238 2 1 0 -1.789702 -0.024260 1.323927 3 6 0 -1.058719 -1.213445 -0.257698 4 1 0 -1.337571 -2.141588 0.205872 5 1 0 -0.871244 -1.271689 -1.312479 6 6 0 -1.081338 1.202161 -0.248622 7 1 0 -1.384409 2.117707 0.224485 8 1 0 -0.922546 1.270860 -1.308475 9 6 0 1.438129 0.008099 -0.307977 10 1 0 1.783101 0.005024 -1.326829 11 6 0 1.079984 -1.197432 0.257778 12 1 0 1.368332 -2.121201 -0.208489 13 1 0 0.897908 -1.258955 1.313152 14 6 0 1.061258 1.216313 0.250453 15 1 0 1.347546 2.135025 -0.225989 16 1 0 0.897450 1.280027 1.307800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5632354 3.6687696 2.3342697 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.8139286201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.615111793 A.U. after 12 cycles Convg = 0.1610D-08 -V/T = 2.0021 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 0.001067755 0.000008501 0.000429233 2 1 0.000386366 0.000310333 -0.000517671 3 6 -0.002086833 -0.006529807 0.007779666 4 1 0.000125226 -0.000006465 0.000235007 5 1 0.000100221 0.000449546 -0.000488375 6 6 -0.002795969 -0.007112356 0.009053312 7 1 0.000013605 -0.000255869 0.000559204 8 1 0.000227780 -0.000016193 0.000836790 9 6 0.000356169 0.000732849 -0.000530499 10 1 0.000170984 -0.000753612 0.000704703 11 6 0.000574781 0.006516014 -0.008215207 12 1 0.000069775 -0.000148654 -0.000006863 13 1 -0.000095314 -0.000282908 0.000465701 14 6 0.000396232 0.006130414 -0.010740348 15 1 0.000771094 0.000428723 -0.000038567 16 1 0.000718126 0.000529485 0.000473914 ------------------------------------------------------------------- Cartesian Forces: Max 0.010740348 RMS 0.003287975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005968425 RMS 0.001043401 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 7 8 9 DE= -2.79D-04 DEPred=-2.37D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.9978D+00 4.2939D-01 Trust test= 1.18D+00 RLast= 1.43D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01215 0.01823 0.02672 0.02880 0.03274 Eigenvalues --- 0.03410 0.03898 0.04699 0.04783 0.05342 Eigenvalues --- 0.05825 0.06240 0.06761 0.07005 0.07130 Eigenvalues --- 0.07268 0.07940 0.10155 0.10290 0.11222 Eigenvalues --- 0.12129 0.13008 0.13257 0.14212 0.15199 Eigenvalues --- 0.16304 0.29325 0.29587 0.32035 0.33501 Eigenvalues --- 0.36343 0.36537 0.36667 0.36949 0.36988 Eigenvalues --- 0.37067 0.39133 0.40048 0.44701 0.48435 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 7 RFO step: Lambda=-2.02109937D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50725 -0.72014 0.21289 Iteration 1 RMS(Cart)= 0.00343399 RMS(Int)= 0.00004763 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00004649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004649 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03340 0.00002 -0.00015 0.00029 0.00014 2.03354 R2 2.60536 0.00118 0.00156 0.00099 0.00254 2.60790 R3 2.61528 -0.00044 -0.00074 -0.00218 -0.00289 2.61239 R4 5.35004 -0.00138 0.00314 0.00627 0.00943 5.35947 R5 2.03012 -0.00007 0.00008 -0.00040 -0.00031 2.02981 R6 2.02748 0.00028 -0.00022 0.00031 0.00002 2.02750 R7 4.15741 -0.00479 0.00000 0.00000 -0.00002 4.15739 R8 4.74243 -0.00142 -0.00019 0.00367 0.00350 4.74594 R9 5.33830 -0.00137 0.00457 0.00742 0.01200 5.35030 R10 4.73508 -0.00144 0.00047 0.00407 0.00456 4.73964 R11 2.02995 0.00003 0.00055 -0.00043 0.00012 2.03006 R12 2.02934 0.00038 -0.00234 0.00059 -0.00171 2.02763 R13 4.15739 -0.00597 0.00000 0.00000 0.00000 4.15740 R14 4.75975 -0.00255 -0.00496 -0.00234 -0.00730 4.75246 R15 4.76897 -0.00315 -0.01043 -0.00354 -0.01399 4.75497 R16 2.03273 0.00023 0.00067 0.00030 0.00097 2.03370 R17 2.60594 0.00105 0.00131 0.00063 0.00192 2.60786 R18 2.61415 0.00008 -0.00064 -0.00101 -0.00162 2.61253 R19 2.02994 -0.00001 0.00016 -0.00028 -0.00011 2.02983 R20 2.02717 0.00046 -0.00021 0.00063 0.00035 2.02752 R21 2.02914 0.00034 0.00042 0.00066 0.00108 2.03022 R22 2.02552 0.00127 0.00410 -0.00115 0.00296 2.02848 A1 2.05890 0.00052 0.00052 0.00099 0.00160 2.06050 A2 2.06231 -0.00040 -0.00148 0.00046 -0.00091 2.06141 A3 1.50094 0.00002 0.00250 0.00262 0.00510 1.50604 A4 2.12850 -0.00014 0.00084 -0.00112 -0.00026 2.12824 A5 1.89323 0.00023 -0.00061 -0.00077 -0.00134 1.89189 A6 2.09831 0.00021 0.00056 -0.00200 -0.00137 2.09694 A7 2.09216 -0.00043 -0.00244 0.00104 -0.00135 2.09082 A8 1.73626 -0.00025 0.00024 0.00057 0.00082 1.73708 A9 2.00720 -0.00020 0.00181 -0.00024 0.00156 2.00876 A10 1.72897 -0.00031 -0.00081 0.00012 -0.00061 1.72836 A11 1.48731 -0.00040 -0.00123 -0.00087 -0.00214 1.48516 A12 2.06935 0.00175 0.00022 0.00177 0.00208 2.07143 A13 1.33735 -0.00140 -0.00046 -0.00265 -0.00319 1.33416 A14 2.09392 -0.00029 0.00074 -0.00060 0.00015 2.09407 A15 2.08366 -0.00018 0.00376 0.00110 0.00490 2.08856 A16 1.73670 0.00017 0.00136 0.00076 0.00211 1.73881 A17 1.55193 -0.00028 0.00074 0.00080 0.00151 1.55345 A18 2.00630 0.00007 -0.00195 0.00138 -0.00057 2.00573 A19 1.74100 -0.00044 -0.00197 -0.00264 -0.00459 1.73641 A20 1.49387 -0.00063 -0.00265 -0.00298 -0.00562 1.48825 A21 2.08486 0.00170 -0.00389 -0.00223 -0.00614 2.07872 A22 1.49480 0.00003 0.00380 0.00411 0.00790 1.50270 A23 1.89284 0.00031 -0.00010 -0.00068 -0.00073 1.89211 A24 2.05939 0.00044 -0.00017 0.00040 0.00033 2.05972 A25 2.06261 -0.00042 -0.00191 0.00104 -0.00071 2.06189 A26 2.12605 -0.00002 0.00241 -0.00060 0.00182 2.12787 A27 1.73423 -0.00025 0.00113 0.00060 0.00175 1.73598 A28 1.72439 -0.00023 0.00029 0.00116 0.00153 1.72591 A29 1.48221 -0.00032 -0.00002 0.00017 0.00011 1.48233 A30 2.07449 0.00168 -0.00022 0.00135 0.00121 2.07570 A31 2.09901 0.00021 -0.00069 -0.00145 -0.00207 2.09693 A32 2.09191 -0.00046 -0.00137 0.00024 -0.00109 2.09082 A33 2.00786 -0.00018 0.00132 -0.00033 0.00095 2.00881 A34 1.33382 -0.00137 -0.00063 -0.00206 -0.00277 1.33105 A35 1.73973 -0.00014 -0.00050 0.00025 -0.00025 1.73948 A36 1.73606 -0.00032 -0.00166 -0.00120 -0.00286 1.73319 A37 1.55447 -0.00044 0.00068 -0.00034 0.00032 1.55479 A38 1.48770 -0.00030 -0.00064 -0.00151 -0.00212 1.48559 A39 2.08054 0.00163 -0.00345 -0.00050 -0.00397 2.07657 A40 2.08923 0.00026 0.00769 -0.00070 0.00699 2.09622 A41 2.08491 -0.00029 0.00059 0.00200 0.00263 2.08755 A42 2.01262 -0.00033 -0.00582 -0.00039 -0.00619 2.00643 D1 0.26341 -0.00021 -0.00294 -0.00244 -0.00535 0.25805 D2 2.95112 -0.00131 -0.00245 -0.00550 -0.00786 2.94327 D3 -1.59338 0.00025 -0.00241 -0.00227 -0.00468 -1.59806 D4 3.12471 -0.00037 -0.00262 -0.00102 -0.00368 3.12104 D5 -0.47076 -0.00147 -0.00212 -0.00408 -0.00618 -0.47694 D6 1.26792 0.00010 -0.00208 -0.00084 -0.00300 1.26492 D7 -0.26869 0.00008 0.00236 0.00457 0.00694 -0.26174 D8 -2.92314 0.00099 -0.00322 -0.00013 -0.00333 -2.92647 D9 1.60138 -0.00045 0.00112 0.00167 0.00283 1.60421 D10 1.20233 -0.00079 -0.00035 0.00163 0.00131 1.20364 D11 -3.12947 0.00009 0.00182 0.00306 0.00488 -3.12459 D12 0.49926 0.00100 -0.00376 -0.00164 -0.00540 0.49387 D13 -1.25940 -0.00043 0.00059 0.00016 0.00077 -1.25863 D14 -1.65845 -0.00078 -0.00089 0.00012 -0.00076 -1.65921 D15 -1.93501 0.00008 0.00025 0.00169 0.00195 -1.93306 D16 1.69372 0.00100 -0.00533 -0.00301 -0.00833 1.68540 D17 -0.06494 -0.00044 -0.00098 -0.00121 -0.00216 -0.06710 D18 -0.46399 -0.00079 -0.00246 -0.00125 -0.00369 -0.46768 D19 3.11284 -0.00007 0.00118 -0.00022 0.00096 3.11380 D20 -1.10408 -0.00047 0.00045 0.00109 0.00161 -1.10247 D21 1.33146 0.00001 0.00006 0.00202 0.00201 1.33347 D22 -2.24141 -0.00093 0.00028 -0.00135 -0.00106 -2.24246 D23 -0.52091 -0.00060 -0.00015 -0.00162 -0.00165 -0.52255 D24 -0.97296 0.00024 0.00338 0.00046 0.00390 -0.96906 D25 -3.11706 0.00016 0.00360 0.00147 0.00512 -3.11194 D26 -3.11830 0.00019 0.00289 0.00236 0.00529 -3.11301 D27 1.02079 0.00011 0.00310 0.00338 0.00651 1.02730 D28 3.11880 -0.00013 -0.00171 -0.00128 -0.00295 3.11585 D29 -1.09993 -0.00053 -0.00228 0.00115 -0.00110 -1.10102 D30 0.95300 0.00056 -0.00082 0.00160 0.00082 0.95382 D31 3.09194 0.00069 0.00667 0.00056 0.00726 3.09920 D32 3.09751 0.00017 -0.00018 0.00038 0.00021 3.09771 D33 -1.04674 0.00030 0.00731 -0.00065 0.00666 -1.04009 D34 -1.58623 0.00022 -0.00427 -0.00465 -0.00892 -1.59514 D35 0.26394 -0.00015 -0.00332 -0.00335 -0.00664 0.25730 D36 2.95458 -0.00130 -0.00469 -0.00733 -0.01193 2.94266 D37 1.26843 0.00017 -0.00198 -0.00116 -0.00322 1.26521 D38 3.11859 -0.00020 -0.00104 0.00014 -0.00094 3.11765 D39 -0.47395 -0.00135 -0.00241 -0.00384 -0.00623 -0.48018 D40 -0.06729 -0.00030 0.00056 -0.00078 -0.00018 -0.06747 D41 -0.46600 -0.00054 -0.00075 -0.00113 -0.00183 -0.46783 D42 -1.93172 0.00008 0.00020 0.00075 0.00097 -1.93074 D43 1.68865 0.00102 -0.00423 -0.00125 -0.00546 1.68319 D44 1.59157 -0.00026 0.00441 0.00415 0.00859 1.60016 D45 1.19286 -0.00049 0.00310 0.00380 0.00694 1.19980 D46 -0.27286 0.00013 0.00405 0.00568 0.00975 -0.26311 D47 -2.93567 0.00107 -0.00038 0.00368 0.00331 -2.93236 D48 -1.26257 -0.00034 0.00196 0.00075 0.00272 -1.25985 D49 -1.66128 -0.00058 0.00065 0.00040 0.00107 -1.66021 D50 -3.12700 0.00005 0.00160 0.00228 0.00387 -3.12313 D51 0.49337 0.00099 -0.00283 0.00028 -0.00256 0.49081 D52 -0.52029 -0.00061 -0.00068 -0.00151 -0.00206 -0.52235 D53 1.33247 -0.00003 0.00052 0.00181 0.00228 1.33475 D54 -2.23759 -0.00102 -0.00123 -0.00226 -0.00347 -2.24106 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.011163 0.001800 NO RMS Displacement 0.003433 0.001200 NO Predicted change in Energy=-2.971193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111621 1.200933 0.661587 2 1 0 0.217520 2.108293 1.230337 3 6 0 -1.163923 0.741392 0.404049 4 1 0 -2.009806 1.386776 0.551399 5 1 0 -1.312646 -0.048580 -0.306552 6 6 0 1.224265 0.395067 0.507686 7 1 0 2.201528 0.780584 0.732130 8 1 0 1.206802 -0.403150 -0.209127 9 6 0 -0.326512 -1.391772 1.982421 10 1 0 -0.440767 -2.296143 1.410376 11 6 0 -1.432132 -0.581349 2.141405 12 1 0 -2.412853 -0.956266 1.914701 13 1 0 -1.405357 0.224064 2.849743 14 6 0 0.954611 -0.938511 2.236517 15 1 0 1.796115 -1.589402 2.086736 16 1 0 1.107899 -0.158715 2.958087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076101 0.000000 3 C 1.380042 2.111766 0.000000 4 H 2.132400 2.437730 1.074128 0.000000 5 H 2.127701 3.058682 1.072907 1.811728 0.000000 6 C 1.382419 2.114451 2.415393 3.382988 2.701060 7 H 2.132927 2.438710 3.381631 4.258575 3.757098 8 H 2.128532 3.059099 2.703017 3.758830 2.546140 9 C 2.942564 3.621058 2.782607 3.549878 2.831258 10 H 3.618751 4.456996 3.280589 4.094339 2.959654 11 C 2.783804 3.284139 2.199996 2.595254 2.508109 12 H 3.549193 4.096186 2.593056 2.740599 2.639756 13 H 2.836110 2.967579 2.511441 2.645684 3.169405 14 C 2.787159 3.292221 3.266221 4.127269 3.521311 15 H 3.557321 4.110757 4.126240 5.069509 4.215014 16 H 2.848705 2.986171 3.534752 4.230930 4.065591 6 7 8 9 10 6 C 0.000000 7 H 1.074263 0.000000 8 H 1.072976 1.810157 0.000000 9 C 2.787929 3.559964 2.851544 0.000000 10 H 3.290864 4.111932 2.986753 1.076186 0.000000 11 C 3.267854 4.128487 3.538464 1.380022 2.111333 12 H 4.127278 5.070270 4.233023 2.132387 2.436953 13 H 3.525533 4.219433 4.071051 2.127694 3.058374 14 C 2.200000 2.602551 2.516224 1.382493 2.114888 15 H 2.599717 2.759737 2.650559 2.134357 2.441430 16 H 2.514891 2.652016 3.178171 2.128354 3.059799 11 12 13 14 15 11 C 0.000000 12 H 1.074138 0.000000 13 H 1.072916 1.811776 0.000000 14 C 2.415193 3.382853 2.701310 0.000000 15 H 3.382416 4.259797 3.757693 1.074347 0.000000 16 H 2.701360 3.757717 2.544546 1.073425 1.811010 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 -1.439003 -0.007302 0.306046 2 1 0 -1.795440 -0.012772 1.321386 3 6 0 -1.064528 -1.210351 -0.256944 4 1 0 -1.346854 -2.135545 0.210023 5 1 0 -0.880684 -1.270832 -1.312251 6 6 0 -1.075753 1.205006 -0.250228 7 1 0 -1.371381 2.122939 0.223105 8 1 0 -0.908248 1.275155 -1.307724 9 6 0 1.439118 0.003000 -0.306324 10 1 0 1.792399 -0.000373 -1.322866 11 6 0 1.074541 -1.202825 0.257171 12 1 0 1.361114 -2.125849 -0.211523 13 1 0 0.894885 -1.265213 1.313097 14 6 0 1.066516 1.212344 0.250399 15 1 0 1.352178 2.133925 -0.222156 16 1 0 0.896682 1.279328 1.308185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622188 3.6670362 2.3324632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7724687165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.615163514 A.U. after 11 cycles Convg = 0.3750D-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 0.000296382 -0.000063224 0.000278324 2 1 0.000139884 0.000161239 -0.000409303 3 6 -0.001492407 -0.006693102 0.008573408 4 1 -0.000026056 0.000034521 -0.000001896 5 1 -0.000045061 0.000381887 -0.000336100 6 6 -0.001661731 -0.006925289 0.009123878 7 1 -0.000000032 -0.000140708 0.000348978 8 1 -0.000039435 -0.000128926 0.000104614 9 6 0.000511475 -0.000094652 -0.000486506 10 1 0.000147995 -0.000213436 0.000528163 11 6 0.001168262 0.006769858 -0.008555506 12 1 -0.000026267 -0.000079711 0.000113199 13 1 -0.000163903 -0.000228606 0.000198089 14 6 0.001269061 0.007430905 -0.009094192 15 1 -0.000133021 0.000046241 -0.000192722 16 1 0.000054852 -0.000256996 -0.000192427 ------------------------------------------------------------------- Cartesian Forces: Max 0.009123878 RMS 0.003279961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005764324 RMS 0.001022526 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 7 8 9 10 DE= -5.17D-05 DEPred=-2.97D-05 R= 1.74D+00 SS= 1.41D+00 RLast= 4.68D-02 DXNew= 1.9978D+00 1.4032D-01 Trust test= 1.74D+00 RLast= 4.68D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01200 0.01611 0.02030 0.02759 0.02916 Eigenvalues --- 0.03271 0.03888 0.04704 0.04762 0.05313 Eigenvalues --- 0.05780 0.06224 0.06521 0.06860 0.07164 Eigenvalues --- 0.07461 0.07926 0.10157 0.10809 0.11202 Eigenvalues --- 0.11725 0.13090 0.13274 0.14530 0.15183 Eigenvalues --- 0.16506 0.29359 0.29609 0.32580 0.33596 Eigenvalues --- 0.36340 0.36534 0.36944 0.36951 0.37062 Eigenvalues --- 0.37672 0.39486 0.40068 0.45015 0.49118 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 7 RFO step: Lambda=-8.12707970D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93380 -1.20236 0.36840 -0.09984 Iteration 1 RMS(Cart)= 0.00301614 RMS(Int)= 0.00002440 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00002328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002328 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03354 -0.00007 0.00019 -0.00046 -0.00027 2.03327 R2 2.60790 0.00079 0.00144 0.00069 0.00214 2.61004 R3 2.61239 0.00000 -0.00213 0.00040 -0.00174 2.61065 R4 5.35947 -0.00155 0.00612 0.00456 0.01067 5.37015 R5 2.02981 0.00004 -0.00035 0.00053 0.00018 2.02999 R6 2.02750 0.00034 0.00005 -0.00020 -0.00012 2.02738 R7 4.15739 -0.00499 -0.00002 0.00000 0.00000 4.15739 R8 4.74594 -0.00161 0.00230 0.00178 0.00408 4.75001 R9 5.35030 -0.00146 0.00781 0.00595 0.01375 5.36405 R10 4.73964 -0.00157 0.00295 0.00303 0.00598 4.74562 R11 2.03006 0.00002 -0.00016 0.00030 0.00014 2.03020 R12 2.02763 0.00058 -0.00033 -0.00021 -0.00055 2.02708 R13 4.15740 -0.00576 0.00000 0.00000 0.00000 4.15740 R14 4.75246 -0.00257 -0.00371 -0.00053 -0.00423 4.74823 R15 4.75497 -0.00254 -0.00723 -0.00100 -0.00823 4.74675 R16 2.03370 -0.00012 0.00051 -0.00069 -0.00017 2.03352 R17 2.60786 0.00088 0.00101 0.00109 0.00211 2.60997 R18 2.61253 -0.00017 -0.00108 -0.00093 -0.00203 2.61050 R19 2.02983 0.00003 -0.00019 0.00033 0.00014 2.02996 R20 2.02752 0.00038 0.00035 -0.00038 0.00000 2.02752 R21 2.03022 -0.00011 0.00076 -0.00083 -0.00006 2.03016 R22 2.02848 0.00029 0.00059 -0.00062 -0.00004 2.02844 A1 2.06050 0.00034 0.00142 -0.00105 0.00033 2.06083 A2 2.06141 -0.00024 -0.00006 -0.00012 -0.00023 2.06118 A3 1.50604 -0.00013 0.00412 0.00116 0.00530 1.51134 A4 2.12824 -0.00013 -0.00077 0.00138 0.00059 2.12883 A5 1.89189 0.00030 -0.00107 0.00019 -0.00091 1.89098 A6 2.09694 0.00022 -0.00146 0.00066 -0.00083 2.09611 A7 2.09082 -0.00038 -0.00006 -0.00093 -0.00101 2.08980 A8 1.73708 -0.00021 0.00074 0.00004 0.00077 1.73785 A9 2.00876 -0.00031 0.00058 -0.00076 -0.00018 2.00858 A10 1.72836 -0.00027 0.00000 0.00051 0.00048 1.72884 A11 1.48516 -0.00039 -0.00112 0.00003 -0.00107 1.48410 A12 2.07143 0.00176 0.00138 0.00135 0.00268 2.07411 A13 1.33416 -0.00145 -0.00217 -0.00209 -0.00422 1.32994 A14 2.09407 -0.00012 -0.00029 0.00133 0.00102 2.09510 A15 2.08856 -0.00055 0.00249 -0.00044 0.00201 2.09057 A16 1.73881 -0.00006 0.00136 -0.00031 0.00105 1.73987 A17 1.55345 -0.00046 0.00115 -0.00020 0.00096 1.55441 A18 2.00573 0.00025 0.00045 0.00018 0.00060 2.00633 A19 1.73641 -0.00035 -0.00316 -0.00159 -0.00475 1.73166 A20 1.48825 -0.00031 -0.00372 -0.00119 -0.00492 1.48333 A21 2.07872 0.00168 -0.00356 -0.00056 -0.00411 2.07461 A22 1.50270 -0.00007 0.00603 0.00179 0.00782 1.51052 A23 1.89211 0.00034 -0.00067 0.00028 -0.00042 1.89169 A24 2.05972 0.00040 0.00060 0.00037 0.00092 2.06064 A25 2.06189 -0.00032 0.00035 -0.00097 -0.00071 2.06118 A26 2.12787 -0.00009 0.00036 0.00088 0.00121 2.12908 A27 1.73598 -0.00020 0.00115 0.00030 0.00145 1.73743 A28 1.72591 -0.00024 0.00142 0.00085 0.00224 1.72816 A29 1.48233 -0.00035 0.00035 0.00046 0.00085 1.48317 A30 2.07570 0.00172 0.00078 0.00060 0.00133 2.07702 A31 2.09693 0.00020 -0.00148 0.00007 -0.00145 2.09549 A32 2.09082 -0.00035 -0.00036 -0.00021 -0.00059 2.09023 A33 2.00881 -0.00032 0.00028 -0.00086 -0.00058 2.00823 A34 1.33105 -0.00145 -0.00169 -0.00183 -0.00349 1.32757 A35 1.73948 -0.00010 0.00005 -0.00015 -0.00010 1.73938 A36 1.73319 -0.00022 -0.00169 -0.00046 -0.00215 1.73105 A37 1.55479 -0.00057 -0.00006 -0.00047 -0.00053 1.55426 A38 1.48559 -0.00022 -0.00151 -0.00082 -0.00233 1.48325 A39 2.07657 0.00181 -0.00163 -0.00003 -0.00165 2.07491 A40 2.09622 -0.00026 0.00237 -0.00152 0.00084 2.09706 A41 2.08755 -0.00044 0.00211 0.00034 0.00243 2.08998 A42 2.00643 0.00023 -0.00278 0.00156 -0.00124 2.00519 D1 0.25805 -0.00008 -0.00394 -0.00109 -0.00504 0.25301 D2 2.94327 -0.00131 -0.00620 -0.00382 -0.01007 2.93320 D3 -1.59806 0.00031 -0.00388 -0.00196 -0.00584 -1.60390 D4 3.12104 -0.00023 -0.00199 -0.00024 -0.00222 3.11882 D5 -0.47694 -0.00145 -0.00425 -0.00298 -0.00724 -0.48418 D6 1.26492 0.00017 -0.00193 -0.00112 -0.00302 1.26190 D7 -0.26174 -0.00001 0.00580 0.00248 0.00827 -0.25347 D8 -2.92647 0.00091 -0.00044 -0.00008 -0.00054 -2.92701 D9 1.60421 -0.00051 0.00278 0.00083 0.00358 1.60780 D10 1.20364 -0.00062 0.00219 0.00088 0.00305 1.20669 D11 -3.12459 0.00004 0.00357 0.00178 0.00536 -3.11923 D12 0.49387 0.00096 -0.00266 -0.00079 -0.00345 0.49042 D13 -1.25863 -0.00045 0.00055 0.00013 0.00067 -1.25796 D14 -1.65921 -0.00057 -0.00004 0.00018 0.00014 -1.65906 D15 -1.93306 0.00007 0.00150 0.00102 0.00253 -1.93054 D16 1.68540 0.00098 -0.00474 -0.00154 -0.00629 1.67911 D17 -0.06710 -0.00043 -0.00152 -0.00063 -0.00216 -0.06926 D18 -0.46768 -0.00054 -0.00211 -0.00058 -0.00269 -0.47037 D19 3.11380 -0.00013 0.00012 -0.00011 0.00001 3.11380 D20 -1.10247 -0.00040 0.00134 0.00018 0.00149 -1.10098 D21 1.33347 0.00009 0.00166 0.00059 0.00227 1.33575 D22 -2.24246 -0.00094 -0.00100 -0.00165 -0.00266 -2.24512 D23 -0.52255 -0.00066 -0.00124 -0.00134 -0.00263 -0.52519 D24 -0.96906 0.00019 0.00185 0.00250 0.00432 -0.96474 D25 -3.11194 0.00012 0.00269 0.00209 0.00475 -3.10719 D26 -3.11301 0.00010 0.00320 0.00164 0.00482 -3.10818 D27 1.02730 0.00003 0.00404 0.00122 0.00525 1.03255 D28 3.11585 -0.00013 -0.00200 0.00039 -0.00163 3.11422 D29 -1.10102 -0.00046 0.00027 -0.00001 0.00025 -1.10077 D30 0.95382 0.00061 0.00125 0.00015 0.00139 0.95521 D31 3.09920 0.00023 0.00325 -0.00165 0.00159 3.10079 D32 3.09771 0.00036 0.00037 0.00097 0.00133 3.09904 D33 -1.04009 -0.00002 0.00236 -0.00083 0.00153 -1.03856 D34 -1.59514 0.00031 -0.00680 -0.00151 -0.00831 -1.60346 D35 0.25730 -0.00004 -0.00487 -0.00026 -0.00516 0.25214 D36 2.94266 -0.00130 -0.00877 -0.00295 -0.01176 2.93089 D37 1.26521 0.00020 -0.00206 -0.00055 -0.00257 1.26263 D38 3.11765 -0.00015 -0.00013 0.00070 0.00058 3.11823 D39 -0.48018 -0.00140 -0.00403 -0.00199 -0.00602 -0.48620 D40 -0.06747 -0.00043 -0.00051 -0.00113 -0.00166 -0.06913 D41 -0.46783 -0.00058 -0.00131 -0.00105 -0.00237 -0.47020 D42 -1.93074 -0.00001 0.00066 0.00006 0.00071 -1.93004 D43 1.68319 0.00106 -0.00257 -0.00128 -0.00386 1.67933 D44 1.60016 -0.00045 0.00642 0.00079 0.00719 1.60736 D45 1.19980 -0.00060 0.00562 0.00087 0.00648 1.20628 D46 -0.26311 -0.00003 0.00759 0.00198 0.00956 -0.25355 D47 -2.93236 0.00103 0.00436 0.00064 0.00499 -2.92737 D48 -1.25985 -0.00046 0.00158 -0.00038 0.00120 -1.25866 D49 -1.66021 -0.00061 0.00078 -0.00030 0.00048 -1.65973 D50 -3.12313 -0.00004 0.00275 0.00081 0.00356 -3.11957 D51 0.49081 0.00103 -0.00048 -0.00053 -0.00101 0.48980 D52 -0.52235 -0.00066 -0.00135 -0.00150 -0.00290 -0.52526 D53 1.33475 0.00009 0.00168 0.00046 0.00215 1.33690 D54 -2.24106 -0.00097 -0.00246 -0.00188 -0.00435 -2.24541 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.011512 0.001800 NO RMS Displacement 0.003017 0.001200 NO Predicted change in Energy=-1.244735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112409 1.201684 0.660754 2 1 0 0.220460 2.110798 1.226020 3 6 0 -1.165103 0.743480 0.404524 4 1 0 -2.009544 1.390414 0.554027 5 1 0 -1.315194 -0.042489 -0.310122 6 6 0 1.223401 0.395050 0.507234 7 1 0 2.201221 0.777349 0.735082 8 1 0 1.205585 -0.406298 -0.205627 9 6 0 -0.325256 -1.391929 1.982544 10 1 0 -0.438067 -2.300106 1.416448 11 6 0 -1.433099 -0.582265 2.139620 12 1 0 -2.412582 -0.960523 1.912763 13 1 0 -1.409444 0.220591 2.850963 14 6 0 0.954608 -0.938261 2.236404 15 1 0 1.797174 -1.587345 2.084989 16 1 0 1.109798 -0.156928 2.955874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075960 0.000000 3 C 1.381174 2.112866 0.000000 4 H 2.133002 2.437919 1.074223 0.000000 5 H 2.128054 3.058531 1.072843 1.811653 0.000000 6 C 1.381496 2.113370 2.415969 3.383028 2.702587 7 H 2.132773 2.437728 3.382685 4.259011 3.758957 8 H 2.128675 3.058735 2.704522 3.760626 2.549039 9 C 2.943723 3.624808 2.784863 3.552312 2.838535 10 H 3.624449 4.463855 3.288767 4.102834 2.974430 11 C 2.785340 3.289607 2.199996 2.595739 2.511274 12 H 3.552217 4.103357 2.595113 2.745088 2.643533 13 H 2.841759 2.978240 2.513599 2.646606 3.173414 14 C 2.787712 3.294937 3.267601 4.127871 3.526926 15 H 3.556060 4.110975 4.126959 5.069713 4.220186 16 H 2.847489 2.987625 3.534870 4.230063 4.069449 6 7 8 9 10 6 C 0.000000 7 H 1.074336 0.000000 8 H 1.072682 1.810316 0.000000 9 C 2.787144 3.555983 2.846583 0.000000 10 H 3.294088 4.111062 2.986508 1.076093 0.000000 11 C 3.267541 4.126689 3.534657 1.381138 2.112828 12 H 4.127161 5.068955 4.229169 2.132582 2.437113 13 H 3.529217 4.221828 4.071131 2.128341 3.058647 14 C 2.200000 2.598332 2.511870 1.381417 2.113409 15 H 2.597772 2.752686 2.644195 2.133868 2.439524 16 H 2.512653 2.644994 3.172767 2.128845 3.059237 11 12 13 14 15 11 C 0.000000 12 H 1.074211 0.000000 13 H 1.072915 1.811500 0.000000 14 C 2.416039 3.382781 2.703583 0.000000 15 H 3.383464 4.259649 3.760019 1.074315 0.000000 16 H 2.704350 3.760452 2.549531 1.073407 1.810254 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 -1.440104 -0.001400 0.305033 2 1 0 -1.801065 -0.003801 1.318636 3 6 0 -1.069450 -1.207899 -0.255876 4 1 0 -1.355412 -2.130762 0.213702 5 1 0 -0.890523 -1.271218 -1.311797 6 6 0 -1.071133 1.208066 -0.251367 7 1 0 -1.359305 2.128238 0.222381 8 1 0 -0.897746 1.277808 -1.307644 9 6 0 1.439675 -0.000703 -0.305194 10 1 0 1.800063 -0.003178 -1.319142 11 6 0 1.070155 -1.207350 0.256055 12 1 0 1.356072 -2.129715 -0.214502 13 1 0 0.893846 -1.271605 1.312432 14 6 0 1.070699 1.208684 0.251181 15 1 0 1.357382 2.129928 -0.221339 16 1 0 0.897635 1.277920 1.308280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610927 3.6654414 2.3307517 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7358402025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.615181548 A.U. after 11 cycles Convg = 0.1795D-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 -0.000064745 -0.000023928 0.000114734 2 1 0.000048329 0.000104368 -0.000118439 3 6 -0.001160545 -0.006843008 0.009078263 4 1 0.000039176 0.000034055 -0.000107698 5 1 -0.000120598 0.000135649 -0.000162770 6 6 -0.001325172 -0.006820408 0.008985327 7 1 -0.000075741 0.000004217 0.000063792 8 1 -0.000069618 -0.000107355 -0.000158825 9 6 0.000031506 -0.000217597 -0.000141657 10 1 0.000024671 -0.000023314 0.000133143 11 6 0.001530360 0.006730102 -0.008961645 12 1 -0.000012004 -0.000043152 0.000120985 13 1 -0.000090382 -0.000036127 0.000015695 14 6 0.001584238 0.007448604 -0.008521789 15 1 -0.000197997 -0.000126797 -0.000132957 16 1 -0.000141478 -0.000215310 -0.000206159 ------------------------------------------------------------------- Cartesian Forces: Max 0.009078263 RMS 0.003287046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005522008 RMS 0.001012196 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 7 8 9 10 11 DE= -1.80D-05 DEPred=-1.24D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 4.24D-02 DXNew= 1.9978D+00 1.2718D-01 Trust test= 1.45D+00 RLast= 4.24D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.01038 0.01307 0.01890 0.02727 0.02916 Eigenvalues --- 0.03268 0.03894 0.04711 0.04791 0.05314 Eigenvalues --- 0.05753 0.06213 0.06391 0.06891 0.07194 Eigenvalues --- 0.07533 0.07931 0.10148 0.10734 0.11195 Eigenvalues --- 0.11800 0.13166 0.13236 0.15017 0.15307 Eigenvalues --- 0.16561 0.29410 0.29614 0.32582 0.33626 Eigenvalues --- 0.36153 0.36553 0.36841 0.36952 0.37005 Eigenvalues --- 0.37097 0.39829 0.40358 0.44843 0.48883 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 7 RFO step: Lambda=-4.80059665D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37164 -0.29094 -0.24749 0.22899 -0.06219 Iteration 1 RMS(Cart)= 0.00124205 RMS(Int)= 0.00001397 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001391 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03327 0.00003 -0.00005 0.00010 0.00005 2.03332 R2 2.61004 0.00055 0.00043 -0.00016 0.00027 2.61031 R3 2.61065 0.00006 -0.00053 0.00003 -0.00051 2.61014 R4 5.37015 -0.00170 0.00307 0.00071 0.00378 5.37393 R5 2.02999 -0.00003 0.00001 -0.00002 -0.00001 2.02997 R6 2.02738 0.00051 -0.00002 0.00010 0.00010 2.02748 R7 4.15739 -0.00516 0.00000 0.00000 0.00000 4.15740 R8 4.75001 -0.00176 0.00121 -0.00073 0.00048 4.75050 R9 5.36405 -0.00165 0.00398 0.00165 0.00563 5.36969 R10 4.74562 -0.00171 0.00180 -0.00005 0.00174 4.74737 R11 2.03020 -0.00005 -0.00011 -0.00005 -0.00016 2.03004 R12 2.02708 0.00060 0.00044 -0.00007 0.00036 2.02744 R13 4.15740 -0.00552 0.00000 0.00000 0.00000 4.15740 R14 4.74823 -0.00242 -0.00024 -0.00028 -0.00051 4.74772 R15 4.74675 -0.00225 -0.00057 0.00003 -0.00054 4.74621 R16 2.03352 -0.00005 -0.00023 0.00004 -0.00019 2.03333 R17 2.60997 0.00056 0.00046 -0.00010 0.00036 2.61034 R18 2.61050 0.00007 -0.00062 0.00033 -0.00030 2.61020 R19 2.02996 0.00000 -0.00001 0.00008 0.00007 2.03003 R20 2.02752 0.00050 0.00004 0.00002 0.00008 2.02759 R21 2.03016 -0.00006 -0.00009 0.00004 -0.00005 2.03011 R22 2.02844 0.00022 -0.00112 0.00025 -0.00088 2.02756 A1 2.06083 0.00030 0.00020 0.00008 0.00025 2.06108 A2 2.06118 -0.00020 0.00033 -0.00009 0.00021 2.06139 A3 1.51134 -0.00022 0.00198 0.00067 0.00265 1.51399 A4 2.12883 -0.00013 -0.00013 0.00007 -0.00007 2.12876 A5 1.89098 0.00036 -0.00034 0.00007 -0.00028 1.89070 A6 2.09611 0.00014 -0.00053 -0.00024 -0.00079 2.09532 A7 2.08980 -0.00028 0.00026 0.00015 0.00040 2.09020 A8 1.73785 -0.00014 0.00034 0.00031 0.00064 1.73849 A9 2.00858 -0.00035 -0.00048 -0.00036 -0.00084 2.00774 A10 1.72884 -0.00026 0.00048 0.00076 0.00122 1.73006 A11 1.48410 -0.00041 -0.00002 0.00034 0.00033 1.48443 A12 2.07411 0.00176 0.00082 -0.00003 0.00075 2.07486 A13 1.32994 -0.00149 -0.00133 -0.00048 -0.00179 1.32815 A14 2.09510 -0.00014 0.00012 -0.00020 -0.00008 2.09502 A15 2.09057 -0.00057 -0.00015 0.00023 0.00007 2.09064 A16 1.73987 -0.00015 0.00018 -0.00011 0.00008 1.73995 A17 1.55441 -0.00056 0.00031 -0.00049 -0.00017 1.55424 A18 2.00633 0.00027 0.00078 -0.00001 0.00078 2.00711 A19 1.73166 -0.00021 -0.00143 0.00003 -0.00141 1.73025 A20 1.48333 -0.00014 -0.00134 0.00022 -0.00112 1.48221 A21 2.07461 0.00169 -0.00067 0.00017 -0.00050 2.07411 A22 1.51052 -0.00022 0.00269 0.00039 0.00309 1.51361 A23 1.89169 0.00035 -0.00021 -0.00007 -0.00029 1.89140 A24 2.06064 0.00030 0.00055 -0.00004 0.00047 2.06111 A25 2.06118 -0.00020 0.00031 -0.00018 0.00008 2.06126 A26 2.12908 -0.00014 -0.00024 0.00015 -0.00010 2.12899 A27 1.73743 -0.00015 0.00038 0.00031 0.00069 1.73812 A28 1.72816 -0.00024 0.00095 0.00074 0.00167 1.72983 A29 1.48317 -0.00040 0.00047 0.00035 0.00084 1.48401 A30 2.07702 0.00173 0.00038 -0.00045 -0.00010 2.07693 A31 2.09549 0.00016 -0.00042 0.00001 -0.00044 2.09505 A32 2.09023 -0.00030 0.00010 -0.00004 0.00005 2.09028 A33 2.00823 -0.00035 -0.00052 -0.00026 -0.00078 2.00745 A34 1.32757 -0.00146 -0.00097 -0.00007 -0.00101 1.32655 A35 1.73938 -0.00013 0.00012 -0.00011 0.00000 1.73939 A36 1.73105 -0.00016 -0.00042 -0.00007 -0.00049 1.73055 A37 1.55426 -0.00059 -0.00040 -0.00027 -0.00066 1.55360 A38 1.48325 -0.00016 -0.00075 0.00000 -0.00076 1.48249 A39 2.07491 0.00178 0.00035 -0.00020 0.00016 2.07507 A40 2.09706 -0.00030 -0.00171 -0.00020 -0.00191 2.09515 A41 2.08998 -0.00053 0.00090 -0.00017 0.00073 2.09071 A42 2.00519 0.00037 0.00091 0.00057 0.00148 2.00667 D1 0.25301 0.00003 -0.00164 0.00032 -0.00133 0.25168 D2 2.93320 -0.00127 -0.00367 -0.00088 -0.00458 2.92862 D3 -1.60390 0.00038 -0.00224 -0.00071 -0.00295 -1.60685 D4 3.11882 -0.00014 -0.00022 0.00053 0.00032 3.11913 D5 -0.48418 -0.00144 -0.00225 -0.00067 -0.00293 -0.48711 D6 1.26190 0.00021 -0.00082 -0.00050 -0.00130 1.26061 D7 -0.25347 -0.00015 0.00320 0.00007 0.00326 -0.25022 D8 -2.92701 0.00084 0.00118 0.00001 0.00118 -2.92584 D9 1.60780 -0.00055 0.00163 -0.00004 0.00159 1.60938 D10 1.20669 -0.00062 0.00183 0.00005 0.00187 1.20856 D11 -3.11923 -0.00006 0.00178 -0.00017 0.00160 -3.11763 D12 0.49042 0.00093 -0.00025 -0.00023 -0.00048 0.48994 D13 -1.25796 -0.00046 0.00021 -0.00027 -0.00007 -1.25803 D14 -1.65906 -0.00053 0.00041 -0.00019 0.00022 -1.65885 D15 -1.93054 -0.00001 0.00090 -0.00074 0.00016 -1.93037 D16 1.67911 0.00098 -0.00112 -0.00079 -0.00192 1.67719 D17 -0.06926 -0.00041 -0.00067 -0.00084 -0.00151 -0.07077 D18 -0.47037 -0.00048 -0.00047 -0.00075 -0.00122 -0.47159 D19 3.11380 -0.00016 -0.00040 0.00064 0.00024 3.11404 D20 -1.10098 -0.00041 0.00058 0.00077 0.00134 -1.09964 D21 1.33575 0.00021 0.00087 0.00022 0.00112 1.33687 D22 -2.24512 -0.00090 -0.00108 -0.00090 -0.00198 -2.24710 D23 -0.52519 -0.00067 -0.00093 -0.00071 -0.00167 -0.52686 D24 -0.96474 0.00011 0.00081 0.00104 0.00183 -0.96291 D25 -3.10719 0.00006 0.00088 0.00072 0.00158 -3.10561 D26 -3.10818 0.00008 0.00114 0.00098 0.00211 -3.10608 D27 1.03255 0.00003 0.00121 0.00065 0.00186 1.03441 D28 3.11422 -0.00015 -0.00037 0.00078 0.00040 3.11462 D29 -1.10077 -0.00040 0.00081 0.00072 0.00152 -1.09926 D30 0.95521 0.00058 0.00089 0.00068 0.00155 0.95676 D31 3.10079 0.00017 -0.00102 0.00040 -0.00062 3.10017 D32 3.09904 0.00033 0.00062 0.00045 0.00106 3.10010 D33 -1.03856 -0.00009 -0.00129 0.00017 -0.00111 -1.03967 D34 -1.60346 0.00037 -0.00285 -0.00039 -0.00324 -1.60669 D35 0.25214 0.00003 -0.00162 0.00071 -0.00092 0.25121 D36 2.93089 -0.00124 -0.00386 -0.00008 -0.00397 2.92693 D37 1.26263 0.00019 -0.00063 -0.00074 -0.00135 1.26129 D38 3.11823 -0.00014 0.00060 0.00036 0.00097 3.11920 D39 -0.48620 -0.00142 -0.00164 -0.00044 -0.00208 -0.48828 D40 -0.06913 -0.00041 -0.00084 -0.00072 -0.00157 -0.07069 D41 -0.47020 -0.00054 -0.00078 -0.00062 -0.00142 -0.47162 D42 -1.93004 -0.00003 0.00019 -0.00049 -0.00031 -1.93034 D43 1.67933 0.00101 -0.00031 -0.00110 -0.00142 1.67791 D44 1.60736 -0.00055 0.00236 -0.00036 0.00200 1.60935 D45 1.20628 -0.00068 0.00242 -0.00026 0.00215 1.20842 D46 -0.25355 -0.00017 0.00339 -0.00013 0.00326 -0.25030 D47 -2.92737 0.00087 0.00289 -0.00074 0.00215 -2.92522 D48 -1.25866 -0.00045 0.00007 -0.00003 0.00004 -1.25861 D49 -1.65973 -0.00058 0.00013 0.00007 0.00019 -1.65954 D50 -3.11957 -0.00007 0.00110 0.00021 0.00131 -3.11826 D51 0.48980 0.00097 0.00060 -0.00041 0.00019 0.49000 D52 -0.52526 -0.00067 -0.00089 -0.00065 -0.00158 -0.52683 D53 1.33690 0.00018 0.00071 0.00001 0.00073 1.33763 D54 -2.24541 -0.00090 -0.00141 -0.00068 -0.00209 -2.24751 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.004547 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-1.840244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112883 1.202053 0.660613 2 1 0 0.221803 2.112179 1.224132 3 6 0 -1.165068 0.744277 0.405043 4 1 0 -2.008605 1.392367 0.554584 5 1 0 -1.316487 -0.040082 -0.311169 6 6 0 1.223178 0.394942 0.506991 7 1 0 2.201031 0.776401 0.735696 8 1 0 1.204570 -0.407121 -0.205335 9 6 0 -0.324624 -1.392267 1.982739 10 1 0 -0.436534 -2.301784 1.418812 11 6 0 -1.433218 -0.583120 2.138856 12 1 0 -2.412289 -0.962876 1.912557 13 1 0 -1.411113 0.219059 2.851074 14 6 0 0.954638 -0.937527 2.236850 15 1 0 1.796564 -1.587172 2.084485 16 1 0 1.109638 -0.156105 2.955568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381316 2.113167 0.000000 4 H 2.132645 2.437446 1.074216 0.000000 5 H 2.128464 3.058711 1.072896 1.811206 0.000000 6 C 1.381225 2.113279 2.415812 3.382535 2.703430 7 H 2.132411 2.437256 3.382452 4.258315 3.759722 8 H 2.128634 3.058771 2.704341 3.760336 2.549833 9 C 2.944474 3.627011 2.785730 3.553816 2.841515 10 H 3.626789 4.467032 3.291956 4.106708 2.980343 11 C 2.786122 3.292484 2.199999 2.596832 2.512198 12 H 3.553980 4.107108 2.596638 2.748495 2.645238 13 H 2.843759 2.982827 2.513854 2.647171 3.174254 14 C 2.787629 3.295959 3.267588 4.127860 3.529280 15 H 3.555554 4.111603 4.126432 5.069276 4.221816 16 H 2.846916 2.988517 3.534141 4.229176 4.070764 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.072875 1.810856 0.000000 9 C 2.787048 3.554880 2.845455 0.000000 10 H 3.295208 4.110793 2.986774 1.075992 0.000000 11 C 3.267419 4.126126 3.533289 1.381330 2.113209 12 H 4.127458 5.068807 4.228001 2.132521 2.437225 13 H 3.530602 4.222918 4.071306 2.128576 3.058730 14 C 2.199999 2.597019 2.511585 1.381257 2.113231 15 H 2.597313 2.751237 2.643152 2.132552 2.437318 16 H 2.512384 2.643584 3.172275 2.128756 3.058792 11 12 13 14 15 11 C 0.000000 12 H 1.074247 0.000000 13 H 1.072955 1.811115 0.000000 14 C 2.416001 3.382603 2.704023 0.000000 15 H 3.382686 4.258373 3.760229 1.074287 0.000000 16 H 2.704714 3.760681 2.550658 1.072940 1.810692 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 -1.440567 -0.000251 0.304729 2 1 0 -1.803803 -0.001712 1.317549 3 6 0 -1.070271 -1.207478 -0.255198 4 1 0 -1.357862 -2.129410 0.215197 5 1 0 -0.893112 -1.272615 -1.311360 6 6 0 -1.070375 1.208332 -0.252108 7 1 0 -1.357001 2.128900 0.221613 8 1 0 -0.895660 1.277215 -1.308418 9 6 0 1.440116 -0.000920 -0.304856 10 1 0 1.803045 -0.002521 -1.317792 11 6 0 1.069680 -1.208015 0.255297 12 1 0 1.356668 -2.129936 -0.215560 13 1 0 0.894322 -1.273463 1.311800 14 6 0 1.071061 1.207984 0.252119 15 1 0 1.358310 2.128433 -0.221542 16 1 0 0.897227 1.277191 1.308620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618348 3.6641820 2.3302428 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7266919751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.615184559 A.U. after 9 cycles Convg = 0.8711D-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 -0.000076079 0.000006737 0.000056819 2 1 0.000016166 0.000010498 -0.000016502 3 6 -0.001318206 -0.006848663 0.009033233 4 1 -0.000008054 0.000023401 -0.000056319 5 1 -0.000044650 0.000060203 -0.000051732 6 6 -0.001291223 -0.006904801 0.008882134 7 1 0.000006141 0.000021638 -0.000047283 8 1 -0.000015346 0.000012146 -0.000041358 9 6 -0.000031704 -0.000025283 0.000032975 10 1 0.000005154 0.000005537 -0.000014333 11 6 0.001429198 0.006769552 -0.008949939 12 1 -0.000006446 -0.000014335 0.000050037 13 1 -0.000020296 0.000000075 -0.000054935 14 6 0.001451230 0.006894322 -0.008805120 15 1 -0.000040420 -0.000019951 0.000003945 16 1 -0.000055466 0.000008925 -0.000021619 ------------------------------------------------------------------- Cartesian Forces: Max 0.009033233 RMS 0.003271268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005462678 RMS 0.001011699 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 7 8 9 10 11 12 DE= -3.01D-06 DEPred=-1.84D-06 R= 1.64D+00 SS= 1.41D+00 RLast= 1.64D-02 DXNew= 1.9978D+00 4.9146D-02 Trust test= 1.64D+00 RLast= 1.64D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00910 0.01462 0.01927 0.02665 0.02941 Eigenvalues --- 0.03261 0.03897 0.04699 0.04782 0.05324 Eigenvalues --- 0.05659 0.06139 0.06251 0.06916 0.07087 Eigenvalues --- 0.07205 0.07943 0.10102 0.10281 0.11196 Eigenvalues --- 0.11885 0.13012 0.13365 0.14012 0.15204 Eigenvalues --- 0.16324 0.29289 0.29577 0.32064 0.33514 Eigenvalues --- 0.36132 0.36544 0.36673 0.36972 0.37024 Eigenvalues --- 0.37109 0.39050 0.40170 0.44927 0.48390 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=-3.93538769D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27070 -0.30803 0.02092 0.02019 -0.00379 Iteration 1 RMS(Cart)= 0.00049959 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03332 0.00000 0.00002 -0.00002 0.00000 2.03332 R2 2.61031 0.00063 -0.00003 0.00003 0.00000 2.61031 R3 2.61014 0.00018 -0.00005 0.00015 0.00010 2.61024 R4 5.37393 -0.00173 0.00062 0.00019 0.00081 5.37474 R5 2.02997 0.00001 0.00000 0.00006 0.00005 2.03003 R6 2.02748 0.00050 0.00004 -0.00004 0.00000 2.02748 R7 4.15740 -0.00523 0.00000 0.00000 0.00000 4.15740 R8 4.75050 -0.00181 0.00005 -0.00063 -0.00057 4.74992 R9 5.36969 -0.00169 0.00097 0.00092 0.00189 5.37157 R10 4.74737 -0.00177 0.00031 -0.00008 0.00023 4.74760 R11 2.03004 0.00000 -0.00005 0.00005 0.00000 2.03004 R12 2.02744 0.00046 0.00013 -0.00008 0.00004 2.02748 R13 4.15740 -0.00546 0.00000 0.00000 0.00000 4.15739 R14 4.74772 -0.00232 0.00004 0.00011 0.00016 4.74788 R15 4.74621 -0.00228 0.00027 0.00032 0.00060 4.74681 R16 2.03333 0.00000 -0.00005 0.00003 -0.00002 2.03331 R17 2.61034 0.00060 0.00001 -0.00003 -0.00002 2.61031 R18 2.61020 0.00015 0.00000 0.00003 0.00004 2.61023 R19 2.03003 0.00000 0.00002 0.00000 0.00001 2.03005 R20 2.02759 0.00049 0.00002 -0.00006 -0.00003 2.02756 R21 2.03011 -0.00002 -0.00002 -0.00004 -0.00007 2.03004 R22 2.02756 0.00045 -0.00026 0.00010 -0.00016 2.02741 A1 2.06108 0.00027 0.00001 0.00005 0.00006 2.06113 A2 2.06139 -0.00024 0.00007 -0.00013 -0.00006 2.06133 A3 1.51399 -0.00026 0.00037 0.00040 0.00077 1.51476 A4 2.12876 -0.00007 -0.00002 0.00012 0.00010 2.12886 A5 1.89070 0.00040 -0.00001 0.00008 0.00007 1.89077 A6 2.09532 0.00018 -0.00017 0.00005 -0.00013 2.09519 A7 2.09020 -0.00032 0.00016 -0.00008 0.00008 2.09028 A8 1.73849 -0.00015 0.00012 0.00011 0.00023 1.73872 A9 2.00774 -0.00034 -0.00024 -0.00017 -0.00041 2.00733 A10 1.73006 -0.00029 0.00030 0.00035 0.00065 1.73072 A11 1.48443 -0.00044 0.00013 0.00014 0.00027 1.48470 A12 2.07486 0.00177 0.00013 0.00000 0.00012 2.07498 A13 1.32815 -0.00149 -0.00035 -0.00023 -0.00058 1.32757 A14 2.09502 -0.00012 -0.00005 0.00002 -0.00003 2.09498 A15 2.09064 -0.00053 -0.00010 0.00001 -0.00008 2.09056 A16 1.73995 -0.00018 -0.00006 -0.00018 -0.00023 1.73971 A17 1.55424 -0.00059 -0.00012 -0.00041 -0.00052 1.55371 A18 2.00711 0.00021 0.00019 -0.00010 0.00009 2.00721 A19 1.73025 -0.00015 -0.00015 0.00014 -0.00002 1.73023 A20 1.48221 -0.00012 -0.00006 0.00034 0.00028 1.48249 A21 2.07411 0.00172 0.00008 0.00025 0.00033 2.07443 A22 1.51361 -0.00026 0.00036 0.00028 0.00064 1.51425 A23 1.89140 0.00039 -0.00005 0.00000 -0.00005 1.89134 A24 2.06111 0.00027 0.00006 0.00001 0.00007 2.06119 A25 2.06126 -0.00023 0.00004 -0.00009 -0.00004 2.06121 A26 2.12899 -0.00007 -0.00007 0.00005 -0.00002 2.12896 A27 1.73812 -0.00015 0.00010 0.00020 0.00030 1.73842 A28 1.72983 -0.00029 0.00033 0.00033 0.00066 1.73049 A29 1.48401 -0.00044 0.00016 0.00014 0.00031 1.48431 A30 2.07693 0.00174 -0.00004 -0.00037 -0.00041 2.07652 A31 2.09505 0.00018 -0.00005 0.00001 -0.00003 2.09501 A32 2.09028 -0.00032 0.00005 -0.00004 0.00002 2.09030 A33 2.00745 -0.00033 -0.00021 -0.00008 -0.00028 2.00717 A34 1.32655 -0.00146 -0.00017 0.00003 -0.00014 1.32641 A35 1.73939 -0.00015 0.00000 -0.00008 -0.00007 1.73931 A36 1.73055 -0.00017 -0.00003 -0.00005 -0.00009 1.73047 A37 1.55360 -0.00055 -0.00016 -0.00023 -0.00039 1.55321 A38 1.48249 -0.00015 -0.00010 0.00020 0.00009 1.48258 A39 2.07507 0.00171 0.00011 0.00002 0.00013 2.07520 A40 2.09515 -0.00015 -0.00059 0.00015 -0.00044 2.09471 A41 2.09071 -0.00054 0.00007 -0.00010 -0.00003 2.09068 A42 2.00667 0.00024 0.00051 -0.00002 0.00050 2.00717 D1 0.25168 0.00003 -0.00005 0.00007 0.00003 0.25170 D2 2.92862 -0.00123 -0.00073 -0.00045 -0.00118 2.92744 D3 -1.60685 0.00041 -0.00042 -0.00044 -0.00087 -1.60772 D4 3.11913 -0.00016 0.00020 0.00021 0.00041 3.11955 D5 -0.48711 -0.00141 -0.00049 -0.00031 -0.00080 -0.48790 D6 1.26061 0.00023 -0.00018 -0.00030 -0.00048 1.26013 D7 -0.25022 -0.00020 0.00041 -0.00012 0.00029 -0.24992 D8 -2.92584 0.00082 0.00025 0.00008 0.00033 -2.92551 D9 1.60938 -0.00055 0.00017 -0.00006 0.00011 1.60949 D10 1.20856 -0.00068 0.00027 0.00004 0.00031 1.20888 D11 -3.11763 -0.00010 0.00017 -0.00028 -0.00011 -3.11774 D12 0.48994 0.00093 0.00001 -0.00009 -0.00008 0.48986 D13 -1.25803 -0.00044 -0.00007 -0.00023 -0.00030 -1.25832 D14 -1.65885 -0.00057 0.00003 -0.00012 -0.00009 -1.65894 D15 -1.93037 -0.00003 -0.00006 -0.00059 -0.00065 -1.93102 D16 1.67719 0.00099 -0.00021 -0.00040 -0.00061 1.67658 D17 -0.07077 -0.00038 -0.00030 -0.00053 -0.00083 -0.07160 D18 -0.47159 -0.00050 -0.00019 -0.00043 -0.00062 -0.47221 D19 3.11404 -0.00017 0.00008 0.00048 0.00055 3.11459 D20 -1.09964 -0.00047 0.00027 0.00049 0.00076 -1.09888 D21 1.33687 0.00018 0.00021 0.00003 0.00024 1.33710 D22 -2.24710 -0.00088 -0.00043 -0.00042 -0.00085 -2.24795 D23 -0.52686 -0.00067 -0.00036 -0.00034 -0.00070 -0.52756 D24 -0.96291 0.00014 0.00030 0.00071 0.00101 -0.96190 D25 -3.10561 0.00008 0.00022 0.00053 0.00075 -3.10486 D26 -3.10608 0.00008 0.00035 0.00052 0.00087 -3.10520 D27 1.03441 0.00003 0.00027 0.00034 0.00062 1.03503 D28 3.11462 -0.00017 0.00022 0.00041 0.00063 3.11525 D29 -1.09926 -0.00047 0.00039 0.00041 0.00080 -1.09845 D30 0.95676 0.00050 0.00034 0.00052 0.00086 0.95762 D31 3.10017 0.00024 -0.00030 0.00064 0.00034 3.10051 D32 3.10010 0.00026 0.00022 0.00052 0.00075 3.10085 D33 -1.03967 0.00001 -0.00041 0.00064 0.00023 -1.03944 D34 -1.60669 0.00041 -0.00036 -0.00023 -0.00059 -1.60729 D35 0.25121 0.00003 0.00008 0.00030 0.00039 0.25160 D36 2.92693 -0.00121 -0.00046 0.00005 -0.00041 2.92652 D37 1.26129 0.00022 -0.00022 -0.00034 -0.00056 1.26073 D38 3.11920 -0.00017 0.00022 0.00019 0.00042 3.11962 D39 -0.48828 -0.00140 -0.00032 -0.00006 -0.00037 -0.48865 D40 -0.07069 -0.00038 -0.00035 -0.00059 -0.00094 -0.07163 D41 -0.47162 -0.00051 -0.00027 -0.00045 -0.00072 -0.47234 D42 -1.93034 -0.00003 -0.00011 -0.00053 -0.00063 -1.93098 D43 1.67791 0.00099 -0.00022 -0.00061 -0.00083 1.67708 D44 1.60935 -0.00057 0.00007 -0.00029 -0.00021 1.60914 D45 1.20842 -0.00069 0.00015 -0.00015 0.00001 1.20843 D46 -0.25030 -0.00021 0.00032 -0.00023 0.00009 -0.25021 D47 -2.92522 0.00080 0.00021 -0.00031 -0.00011 -2.92533 D48 -1.25861 -0.00045 -0.00007 -0.00019 -0.00026 -1.25888 D49 -1.65954 -0.00057 0.00001 -0.00005 -0.00004 -1.65958 D50 -3.11826 -0.00009 0.00017 -0.00013 0.00004 -3.11822 D51 0.49000 0.00092 0.00006 -0.00022 -0.00016 0.48984 D52 -0.52683 -0.00067 -0.00032 -0.00038 -0.00069 -0.52753 D53 1.33763 0.00017 0.00011 -0.00009 0.00001 1.33765 D54 -2.24751 -0.00088 -0.00037 -0.00031 -0.00068 -2.24819 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001897 0.001800 NO RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-2.793677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113072 1.202018 0.660667 2 1 0 0.222480 2.112285 1.223863 3 6 0 -1.165092 0.744657 0.405410 4 1 0 -2.008292 1.393254 0.554860 5 1 0 -1.317107 -0.039130 -0.311304 6 6 0 1.223191 0.394624 0.506781 7 1 0 2.201178 0.775922 0.735183 8 1 0 1.204128 -0.407465 -0.205538 9 6 0 -0.324408 -1.392397 1.982841 10 1 0 -0.435814 -2.302079 1.419097 11 6 0 -1.433299 -0.583599 2.138556 12 1 0 -2.412221 -0.963881 1.912458 13 1 0 -1.411765 0.218492 2.850863 14 6 0 0.954649 -0.937148 2.237174 15 1 0 1.796525 -1.586834 2.084958 16 1 0 1.109144 -0.155497 2.955628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 C 1.381318 2.113203 0.000000 4 H 2.132593 2.437399 1.074244 0.000000 5 H 2.128518 3.058701 1.072898 1.810995 0.000000 6 C 1.381278 2.113289 2.415925 3.382611 2.703797 7 H 2.132439 2.437195 3.382529 4.258316 3.760023 8 H 2.128650 3.058752 2.704413 3.760377 2.550193 9 C 2.944575 3.627387 2.786044 3.554497 2.842514 10 H 3.627007 4.467446 3.292720 4.107928 2.981928 11 C 2.786368 3.293335 2.199999 2.597433 2.512322 12 H 3.554603 4.108358 2.597234 2.749967 2.645667 13 H 2.844188 2.984014 2.513551 2.647176 3.174055 14 C 2.787410 3.295742 3.267588 4.127951 3.530163 15 H 3.555322 4.111276 4.126489 5.069395 4.222814 16 H 2.846375 2.987979 3.533560 4.228561 4.071005 6 7 8 9 10 6 C 0.000000 7 H 1.074251 0.000000 8 H 1.072898 1.810931 0.000000 9 C 2.786981 3.554835 2.845263 0.000000 10 H 3.294970 4.110421 2.986371 1.075983 0.000000 11 C 3.267499 4.126400 3.532962 1.381318 2.113237 12 H 4.127673 5.069156 4.227705 2.132497 2.437286 13 H 3.531110 4.223765 4.071401 2.128561 3.058711 14 C 2.199999 2.597003 2.511901 1.381276 2.113214 15 H 2.597216 2.751046 2.643524 2.132274 2.436859 16 H 2.512468 2.643948 3.172615 2.128687 3.058699 11 12 13 14 15 11 C 0.000000 12 H 1.074254 0.000000 13 H 1.072938 1.810945 0.000000 14 C 2.415992 3.382598 2.704077 0.000000 15 H 3.382472 4.258095 3.760178 1.074252 0.000000 16 H 2.704606 3.760545 2.550652 1.072858 1.810880 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 -1.440578 -0.000202 0.304689 2 1 0 -1.804232 -0.001231 1.317360 3 6 0 -1.070265 -1.207666 -0.254721 4 1 0 -1.358298 -2.129358 0.215937 5 1 0 -0.893730 -1.273493 -1.310946 6 6 0 -1.070381 1.208259 -0.252541 7 1 0 -1.357179 2.128955 0.220831 8 1 0 -0.895543 1.276698 -1.308882 9 6 0 1.440227 -0.000617 -0.304807 10 1 0 1.803365 -0.001672 -1.317659 11 6 0 1.069919 -1.207993 0.254796 12 1 0 1.357503 -2.129666 -0.216200 13 1 0 0.894728 -1.273991 1.311275 14 6 0 1.070835 1.207998 0.252619 15 1 0 1.358163 2.128426 -0.220954 16 1 0 0.896684 1.276659 1.309019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618046 3.6639313 2.3300891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7227301443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.615184990 A.U. after 9 cycles Convg = 0.5724D-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 -0.000011554 -0.000002718 0.000037756 2 1 0.000007857 -0.000001748 0.000006065 3 6 -0.001361789 -0.006841026 0.008953190 4 1 0.000002044 0.000007685 -0.000012454 5 1 -0.000018407 0.000026241 -0.000029549 6 6 -0.001359220 -0.006866428 0.008888368 7 1 0.000006171 0.000018751 -0.000052637 8 1 -0.000006946 0.000011306 -0.000013482 9 6 -0.000006830 0.000006428 0.000024981 10 1 -0.000000294 0.000002796 -0.000018251 11 6 0.001380742 0.006793728 -0.008901479 12 1 -0.000001234 -0.000004167 0.000008808 13 1 -0.000001739 0.000012530 -0.000042682 14 6 0.001372897 0.006796945 -0.008894927 15 1 0.000015188 0.000000838 0.000033608 16 1 -0.000016885 0.000038839 0.000012683 ------------------------------------------------------------------- Cartesian Forces: Max 0.008953190 RMS 0.003263837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005457333 RMS 0.001012197 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 7 8 9 10 11 12 13 DE= -4.30D-07 DEPred=-2.79D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.19D-03 DXMaxT set to 1.19D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00710 0.01405 0.01869 0.02118 0.02891 Eigenvalues --- 0.03247 0.03866 0.04666 0.04739 0.05058 Eigenvalues --- 0.05642 0.06168 0.06468 0.06643 0.07164 Eigenvalues --- 0.07218 0.07961 0.10136 0.10582 0.11211 Eigenvalues --- 0.11758 0.12674 0.13483 0.14021 0.15167 Eigenvalues --- 0.16317 0.29329 0.29653 0.32348 0.33585 Eigenvalues --- 0.36189 0.36558 0.36751 0.36959 0.37034 Eigenvalues --- 0.37146 0.39445 0.40172 0.45012 0.48536 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=-3.87328429D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29938 -1.42768 0.06084 0.12278 -0.05532 Iteration 1 RMS(Cart)= 0.00069855 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03332 0.00000 0.00002 -0.00001 0.00001 2.03333 R2 2.61031 0.00065 -0.00003 0.00002 -0.00002 2.61029 R3 2.61024 0.00013 0.00015 -0.00014 0.00001 2.61025 R4 5.37474 -0.00173 0.00037 0.00019 0.00056 5.37530 R5 2.03003 0.00000 0.00004 -0.00001 0.00003 2.03005 R6 2.02748 0.00050 0.00000 0.00003 0.00003 2.02751 R7 4.15740 -0.00524 0.00000 0.00000 0.00000 4.15739 R8 4.74992 -0.00180 -0.00089 -0.00008 -0.00097 4.74896 R9 5.37157 -0.00170 0.00147 0.00060 0.00206 5.37364 R10 4.74760 -0.00178 -0.00007 0.00027 0.00020 4.74780 R11 2.03004 0.00000 0.00002 -0.00002 0.00001 2.03005 R12 2.02748 0.00046 -0.00005 0.00006 0.00001 2.02750 R13 4.15739 -0.00546 0.00000 0.00000 0.00000 4.15739 R14 4.74788 -0.00231 0.00015 -0.00006 0.00009 4.74797 R15 4.74681 -0.00230 0.00063 0.00012 0.00075 4.74755 R16 2.03331 0.00001 0.00007 -0.00005 0.00001 2.03333 R17 2.61031 0.00064 -0.00011 0.00010 -0.00001 2.61030 R18 2.61023 0.00014 0.00013 -0.00014 0.00000 2.61023 R19 2.03005 0.00000 -0.00001 0.00002 0.00001 2.03006 R20 2.02756 0.00050 -0.00003 0.00000 -0.00004 2.02752 R21 2.03004 0.00001 -0.00002 0.00001 -0.00001 2.03003 R22 2.02741 0.00049 0.00008 -0.00005 0.00003 2.02744 A1 2.06113 0.00027 0.00011 0.00000 0.00011 2.06124 A2 2.06133 -0.00024 -0.00014 0.00004 -0.00010 2.06122 A3 1.51476 -0.00027 0.00058 0.00000 0.00058 1.51534 A4 2.12886 -0.00007 0.00008 -0.00004 0.00004 2.12890 A5 1.89077 0.00041 0.00012 0.00009 0.00021 1.89097 A6 2.09519 0.00017 -0.00008 -0.00007 -0.00015 2.09504 A7 2.09028 -0.00032 0.00005 0.00000 0.00005 2.09033 A8 1.73872 -0.00015 0.00021 0.00002 0.00022 1.73894 A9 2.00733 -0.00032 -0.00033 0.00003 -0.00030 2.00703 A10 1.73072 -0.00031 0.00062 -0.00005 0.00057 1.73129 A11 1.48470 -0.00046 0.00026 -0.00017 0.00009 1.48478 A12 2.07498 0.00177 0.00000 0.00014 0.00013 2.07511 A13 1.32757 -0.00148 -0.00041 -0.00023 -0.00064 1.32693 A14 2.09498 -0.00013 -0.00009 0.00002 -0.00008 2.09491 A15 2.09056 -0.00052 0.00002 -0.00005 -0.00003 2.09052 A16 1.73971 -0.00017 -0.00027 -0.00013 -0.00040 1.73931 A17 1.55371 -0.00057 -0.00064 -0.00029 -0.00093 1.55278 A18 2.00721 0.00020 -0.00005 0.00003 -0.00002 2.00718 A19 1.73023 -0.00015 0.00022 0.00009 0.00032 1.73055 A20 1.48249 -0.00013 0.00053 0.00025 0.00078 1.48327 A21 2.07443 0.00172 0.00043 0.00008 0.00050 2.07494 A22 1.51425 -0.00027 0.00035 0.00010 0.00045 1.51469 A23 1.89134 0.00040 -0.00004 -0.00002 -0.00007 1.89128 A24 2.06119 0.00027 -0.00001 0.00002 0.00001 2.06120 A25 2.06121 -0.00023 -0.00006 0.00004 -0.00002 2.06119 A26 2.12896 -0.00007 0.00000 -0.00006 -0.00006 2.12891 A27 1.73842 -0.00015 0.00030 0.00002 0.00032 1.73873 A28 1.73049 -0.00031 0.00057 -0.00004 0.00053 1.73102 A29 1.48431 -0.00045 0.00024 -0.00013 0.00012 1.48443 A30 2.07652 0.00175 -0.00054 -0.00008 -0.00063 2.07589 A31 2.09501 0.00018 0.00000 0.00000 0.00000 2.09501 A32 2.09030 -0.00033 0.00000 0.00001 0.00001 2.09030 A33 2.00717 -0.00032 -0.00017 0.00001 -0.00016 2.00701 A34 1.32641 -0.00147 0.00003 -0.00007 -0.00004 1.32637 A35 1.73931 -0.00016 -0.00010 -0.00006 -0.00016 1.73915 A36 1.73047 -0.00017 -0.00006 0.00004 -0.00003 1.73044 A37 1.55321 -0.00055 -0.00037 -0.00023 -0.00060 1.55261 A38 1.48258 -0.00015 0.00026 0.00023 0.00049 1.48307 A39 2.07520 0.00170 0.00004 0.00001 0.00005 2.07525 A40 2.09471 -0.00011 0.00000 0.00010 0.00010 2.09481 A41 2.09068 -0.00053 -0.00015 -0.00003 -0.00018 2.09050 A42 2.00717 0.00020 0.00020 -0.00005 0.00014 2.00732 D1 0.25170 0.00001 0.00025 -0.00006 0.00019 0.25190 D2 2.92744 -0.00121 -0.00070 -0.00016 -0.00087 2.92657 D3 -1.60772 0.00043 -0.00061 0.00002 -0.00059 -1.60831 D4 3.11955 -0.00017 0.00044 -0.00005 0.00039 3.11994 D5 -0.48790 -0.00140 -0.00051 -0.00016 -0.00067 -0.48857 D6 1.26013 0.00024 -0.00042 0.00003 -0.00039 1.25973 D7 -0.24992 -0.00021 -0.00021 -0.00029 -0.00050 -0.25042 D8 -2.92551 0.00081 0.00012 -0.00028 -0.00016 -2.92567 D9 1.60949 -0.00055 -0.00015 -0.00025 -0.00041 1.60909 D10 1.20888 -0.00069 0.00003 -0.00017 -0.00013 1.20874 D11 -3.11774 -0.00010 -0.00044 -0.00029 -0.00073 -3.11847 D12 0.48986 0.00092 -0.00011 -0.00028 -0.00039 0.48947 D13 -1.25832 -0.00044 -0.00038 -0.00025 -0.00064 -1.25896 D14 -1.65894 -0.00058 -0.00020 -0.00017 -0.00036 -1.65930 D15 -1.93102 -0.00003 -0.00092 -0.00035 -0.00127 -1.93229 D16 1.67658 0.00100 -0.00059 -0.00035 -0.00094 1.67564 D17 -0.07160 -0.00037 -0.00086 -0.00032 -0.00118 -0.07278 D18 -0.47221 -0.00050 -0.00067 -0.00024 -0.00091 -0.47312 D19 3.11459 -0.00018 0.00074 0.00024 0.00098 3.11557 D20 -1.09888 -0.00048 0.00081 0.00029 0.00110 -1.09778 D21 1.33710 0.00017 0.00012 0.00005 0.00017 1.33727 D22 -2.24795 -0.00087 -0.00073 -0.00007 -0.00080 -2.24875 D23 -0.52756 -0.00067 -0.00061 -0.00020 -0.00081 -0.52837 D24 -0.96190 0.00013 0.00100 0.00025 0.00124 -0.96066 D25 -3.10486 0.00008 0.00073 0.00025 0.00099 -3.10387 D26 -3.10520 0.00009 0.00083 0.00033 0.00116 -3.10404 D27 1.03503 0.00004 0.00057 0.00034 0.00091 1.03593 D28 3.11525 -0.00018 0.00072 0.00015 0.00086 3.11612 D29 -1.09845 -0.00047 0.00077 0.00022 0.00099 -1.09746 D30 0.95762 0.00049 0.00087 0.00040 0.00127 0.95888 D31 3.10051 0.00027 0.00082 0.00050 0.00131 3.10183 D32 3.10085 0.00025 0.00075 0.00041 0.00116 3.10201 D33 -1.03944 0.00003 0.00071 0.00050 0.00121 -1.03823 D34 -1.60729 0.00042 -0.00029 -0.00008 -0.00036 -1.60765 D35 0.25160 0.00001 0.00060 -0.00011 0.00049 0.25209 D36 2.92652 -0.00120 0.00011 -0.00004 0.00008 2.92659 D37 1.26073 0.00023 -0.00056 -0.00009 -0.00064 1.26008 D38 3.11962 -0.00018 0.00033 -0.00012 0.00021 3.11982 D39 -0.48865 -0.00139 -0.00016 -0.00005 -0.00021 -0.48886 D40 -0.07163 -0.00037 -0.00091 -0.00031 -0.00123 -0.07286 D41 -0.47234 -0.00050 -0.00069 -0.00023 -0.00092 -0.47326 D42 -1.93098 -0.00002 -0.00078 -0.00035 -0.00113 -1.93210 D43 1.67708 0.00099 -0.00094 -0.00038 -0.00132 1.67576 D44 1.60914 -0.00056 -0.00054 -0.00019 -0.00074 1.60840 D45 1.20843 -0.00069 -0.00032 -0.00011 -0.00043 1.20800 D46 -0.25021 -0.00021 -0.00041 -0.00023 -0.00064 -0.25084 D47 -2.92533 0.00080 -0.00057 -0.00026 -0.00083 -2.92616 D48 -1.25888 -0.00044 -0.00028 -0.00018 -0.00046 -1.25934 D49 -1.65958 -0.00057 -0.00006 -0.00010 -0.00015 -1.65973 D50 -3.11822 -0.00009 -0.00014 -0.00022 -0.00036 -3.11858 D51 0.48984 0.00092 -0.00031 -0.00025 -0.00055 0.48929 D52 -0.52753 -0.00067 -0.00062 -0.00018 -0.00080 -0.52833 D53 1.33765 0.00016 -0.00009 -0.00005 -0.00015 1.33750 D54 -2.24819 -0.00087 -0.00051 0.00001 -0.00050 -2.24869 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002230 0.001800 NO RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-1.729942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113339 1.201874 0.660847 2 1 0 0.223424 2.112055 1.224062 3 6 0 -1.165090 0.745117 0.405890 4 1 0 -2.007852 1.394277 0.555472 5 1 0 -1.317778 -0.038018 -0.311417 6 6 0 1.223110 0.394092 0.506429 7 1 0 2.201347 0.775252 0.734003 8 1 0 1.203361 -0.408044 -0.205830 9 6 0 -0.324169 -1.392573 1.982928 10 1 0 -0.434965 -2.302262 1.419061 11 6 0 -1.433430 -0.584207 2.138196 12 1 0 -2.412154 -0.964985 1.912048 13 1 0 -1.412507 0.217869 2.850509 14 6 0 0.954598 -0.936694 2.237585 15 1 0 1.796858 -1.586040 2.086078 16 1 0 1.108273 -0.154490 2.955636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075991 0.000000 3 C 1.381308 2.113267 0.000000 4 H 2.132504 2.437378 1.074258 0.000000 5 H 2.128550 3.058727 1.072913 1.810847 0.000000 6 C 1.381286 2.113236 2.415952 3.382586 2.704016 7 H 2.132402 2.437084 3.382524 4.258218 3.760126 8 H 2.128642 3.058720 2.704356 3.760297 2.550335 9 C 2.944566 3.627416 2.786380 3.555130 2.843606 10 H 3.626913 4.467403 3.293344 4.109033 2.983406 11 C 2.786600 3.294030 2.199998 2.597956 2.512429 12 H 3.555123 4.109473 2.597717 2.751341 2.645888 13 H 2.844484 2.984885 2.513040 2.646803 3.173677 14 C 2.786986 3.294953 3.267517 4.127837 3.531107 15 H 3.554995 4.110313 4.126798 5.069601 4.224370 16 H 2.845290 2.986391 3.532517 4.227257 4.070985 6 7 8 9 10 6 C 0.000000 7 H 1.074254 0.000000 8 H 1.072905 1.810926 0.000000 9 C 2.786807 3.554927 2.844874 0.000000 10 H 3.294303 4.109810 2.985372 1.075991 0.000000 11 C 3.267558 4.126923 3.532444 1.381312 2.113244 12 H 4.127712 5.069577 4.227002 2.132496 2.437339 13 H 3.531606 4.224951 4.071332 2.128543 3.058707 14 C 2.199998 2.597287 2.512296 1.381274 2.113206 15 H 2.597191 2.750894 2.644382 2.132328 2.436989 16 H 2.512517 2.644784 3.173042 2.128591 3.058687 11 12 13 14 15 11 C 0.000000 12 H 1.074261 0.000000 13 H 1.072918 1.810841 0.000000 14 C 2.415947 3.382572 2.704048 0.000000 15 H 3.382476 4.258142 3.760115 1.074247 0.000000 16 H 2.704278 3.760238 2.550301 1.072873 1.810971 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 -1.440470 -0.000293 0.304732 2 1 0 -1.804154 -0.000730 1.317397 3 6 0 -1.070098 -1.208002 -0.254084 4 1 0 -1.358329 -2.129410 0.217045 5 1 0 -0.894310 -1.274567 -1.310404 6 6 0 -1.070537 1.207950 -0.253165 7 1 0 -1.358008 2.128808 0.219490 8 1 0 -0.895531 1.275767 -1.309526 9 6 0 1.440315 -0.000042 -0.304815 10 1 0 1.803313 -0.000407 -1.317725 11 6 0 1.070393 -1.207831 0.254138 12 1 0 1.358528 -2.129167 -0.217195 13 1 0 0.895302 -1.274477 1.310572 14 6 0 1.070385 1.208116 0.253239 15 1 0 1.357627 2.128975 -0.219538 16 1 0 0.895639 1.275824 1.309617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618552 3.6638520 2.3300698 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7220240495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.615185298 A.U. after 9 cycles Convg = 0.3850D-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 0.000021046 -0.000001375 0.000019555 2 1 -0.000004851 -0.000004980 0.000007415 3 6 -0.001400755 -0.006839169 0.008875195 4 1 -0.000000267 -0.000008851 0.000026794 5 1 0.000003464 0.000008440 -0.000005941 6 6 -0.001374673 -0.006826194 0.008884244 7 1 0.000007206 0.000003211 -0.000027901 8 1 -0.000008185 0.000003567 0.000001458 9 6 0.000007668 0.000005631 -0.000019226 10 1 -0.000002991 -0.000004985 0.000005226 11 6 0.001356749 0.006829200 -0.008868009 12 1 0.000005208 0.000005836 -0.000021912 13 1 0.000005989 0.000010577 -0.000015845 14 6 0.001365535 0.006798890 -0.008905994 15 1 0.000015871 0.000003786 0.000032128 16 1 0.000002984 0.000016416 0.000012813 ------------------------------------------------------------------- Cartesian Forces: Max 0.008905994 RMS 0.003257857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005456012 RMS 0.001012665 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 7 8 9 10 11 12 13 14 DE= -3.08D-07 DEPred=-1.73D-07 R= 1.78D+00 Trust test= 1.78D+00 RLast= 6.72D-03 DXMaxT set to 1.19D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00538 0.01294 0.01413 0.02097 0.02867 Eigenvalues --- 0.03257 0.03747 0.04698 0.04770 0.05083 Eigenvalues --- 0.05659 0.06134 0.06466 0.07015 0.07158 Eigenvalues --- 0.07584 0.08054 0.10125 0.10471 0.11203 Eigenvalues --- 0.11791 0.12599 0.13382 0.13970 0.15245 Eigenvalues --- 0.16311 0.29379 0.29606 0.31949 0.33583 Eigenvalues --- 0.36004 0.36550 0.36634 0.36963 0.37044 Eigenvalues --- 0.37170 0.39738 0.40551 0.45067 0.48619 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=-3.84214740D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60551 -0.90315 0.27853 0.02876 -0.00966 Iteration 1 RMS(Cart)= 0.00036855 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.61029 0.00067 0.00000 0.00003 0.00004 2.61033 R3 2.61025 0.00013 -0.00003 0.00004 0.00001 2.61026 R4 5.37530 -0.00172 0.00013 -0.00005 0.00008 5.37537 R5 2.03005 0.00000 0.00000 0.00000 0.00000 2.03006 R6 2.02751 0.00050 0.00001 -0.00002 0.00000 2.02751 R7 4.15739 -0.00525 0.00000 0.00000 0.00000 4.15739 R8 4.74896 -0.00179 -0.00038 -0.00010 -0.00048 4.74847 R9 5.37364 -0.00171 0.00071 0.00017 0.00088 5.37452 R10 4.74780 -0.00178 0.00008 0.00005 0.00013 4.74794 R11 2.03005 0.00000 0.00001 0.00000 0.00001 2.03005 R12 2.02750 0.00046 -0.00002 0.00002 0.00000 2.02750 R13 4.15739 -0.00546 0.00000 0.00000 0.00000 4.15739 R14 4.74797 -0.00231 -0.00002 0.00007 0.00005 4.74802 R15 4.74755 -0.00231 0.00021 0.00010 0.00031 4.74786 R16 2.03333 0.00000 0.00002 -0.00001 0.00001 2.03334 R17 2.61030 0.00066 0.00001 0.00001 0.00002 2.61032 R18 2.61023 0.00013 -0.00003 0.00003 0.00000 2.61023 R19 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03005 R20 2.02752 0.00050 -0.00001 -0.00001 -0.00002 2.02750 R21 2.03003 0.00001 0.00002 -0.00002 0.00000 2.03003 R22 2.02744 0.00048 0.00008 -0.00002 0.00006 2.02749 A1 2.06124 0.00027 0.00005 -0.00002 0.00002 2.06127 A2 2.06122 -0.00023 -0.00005 0.00005 0.00000 2.06123 A3 1.51534 -0.00028 0.00012 0.00001 0.00014 1.51547 A4 2.12890 -0.00007 0.00000 -0.00002 -0.00001 2.12889 A5 1.89097 0.00041 0.00010 0.00003 0.00013 1.89110 A6 2.09504 0.00018 -0.00005 0.00003 -0.00002 2.09502 A7 2.09033 -0.00033 -0.00001 -0.00002 -0.00003 2.09030 A8 1.73894 -0.00016 0.00006 -0.00001 0.00005 1.73899 A9 2.00703 -0.00031 -0.00005 0.00004 -0.00001 2.00702 A10 1.73129 -0.00033 0.00013 -0.00013 0.00000 1.73129 A11 1.48478 -0.00047 -0.00004 -0.00015 -0.00020 1.48459 A12 2.07511 0.00177 0.00006 0.00004 0.00010 2.07521 A13 1.32693 -0.00147 -0.00022 -0.00005 -0.00027 1.32666 A14 2.09491 -0.00012 -0.00003 0.00008 0.00006 2.09497 A15 2.09052 -0.00052 0.00002 -0.00009 -0.00007 2.09046 A16 1.73931 -0.00016 -0.00016 -0.00007 -0.00023 1.73908 A17 1.55278 -0.00056 -0.00039 -0.00012 -0.00051 1.55227 A18 2.00718 0.00020 -0.00005 -0.00001 -0.00006 2.00712 A19 1.73055 -0.00016 0.00018 0.00004 0.00022 1.73077 A20 1.48327 -0.00015 0.00036 0.00014 0.00050 1.48377 A21 2.07494 0.00171 0.00018 0.00006 0.00023 2.07517 A22 1.51469 -0.00027 0.00010 0.00014 0.00024 1.51493 A23 1.89128 0.00040 -0.00002 0.00000 -0.00003 1.89125 A24 2.06120 0.00027 -0.00002 0.00001 -0.00001 2.06119 A25 2.06119 -0.00023 -0.00001 0.00007 0.00006 2.06126 A26 2.12891 -0.00008 -0.00001 -0.00004 -0.00006 2.12885 A27 1.73873 -0.00016 0.00010 0.00002 0.00013 1.73886 A28 1.73102 -0.00032 0.00012 -0.00008 0.00004 1.73106 A29 1.48443 -0.00047 -0.00003 -0.00010 -0.00012 1.48431 A30 2.07589 0.00176 -0.00024 -0.00006 -0.00031 2.07558 A31 2.09501 0.00018 0.00000 0.00001 0.00001 2.09502 A32 2.09030 -0.00033 -0.00001 -0.00001 -0.00001 2.09029 A33 2.00701 -0.00031 0.00000 0.00005 0.00004 2.00705 A34 1.32637 -0.00147 0.00001 0.00002 0.00003 1.32640 A35 1.73915 -0.00016 -0.00008 -0.00003 -0.00011 1.73904 A36 1.73044 -0.00017 0.00000 0.00008 0.00008 1.73053 A37 1.55261 -0.00055 -0.00024 -0.00013 -0.00037 1.55224 A38 1.48307 -0.00014 0.00026 0.00017 0.00043 1.48350 A39 2.07525 0.00170 -0.00003 0.00005 0.00003 2.07528 A40 2.09481 -0.00011 0.00024 -0.00005 0.00019 2.09500 A41 2.09050 -0.00051 -0.00009 0.00000 -0.00009 2.09041 A42 2.00732 0.00019 -0.00010 0.00000 -0.00010 2.00722 D1 0.25190 0.00000 0.00009 -0.00019 -0.00011 0.25179 D2 2.92657 -0.00120 -0.00018 -0.00007 -0.00025 2.92632 D3 -1.60831 0.00043 -0.00010 -0.00004 -0.00014 -1.60845 D4 3.11994 -0.00019 0.00009 -0.00014 -0.00006 3.11988 D5 -0.48857 -0.00140 -0.00018 -0.00002 -0.00020 -0.48877 D6 1.25973 0.00024 -0.00010 0.00001 -0.00009 1.25965 D7 -0.25042 -0.00021 -0.00037 -0.00012 -0.00049 -0.25091 D8 -2.92567 0.00081 -0.00022 -0.00008 -0.00031 -2.92598 D9 1.60909 -0.00056 -0.00027 -0.00008 -0.00035 1.60873 D10 1.20874 -0.00069 -0.00018 -0.00004 -0.00022 1.20852 D11 -3.11847 -0.00009 -0.00039 -0.00016 -0.00055 -3.11901 D12 0.48947 0.00092 -0.00024 -0.00012 -0.00036 0.48911 D13 -1.25896 -0.00044 -0.00029 -0.00012 -0.00041 -1.25937 D14 -1.65930 -0.00057 -0.00020 -0.00008 -0.00027 -1.65958 D15 -1.93229 -0.00001 -0.00056 -0.00017 -0.00073 -1.93302 D16 1.67564 0.00100 -0.00041 -0.00013 -0.00054 1.67510 D17 -0.07278 -0.00036 -0.00046 -0.00013 -0.00059 -0.07337 D18 -0.47312 -0.00050 -0.00037 -0.00009 -0.00046 -0.47358 D19 3.11557 -0.00019 0.00043 0.00004 0.00046 3.11604 D20 -1.09778 -0.00048 0.00043 0.00010 0.00053 -1.09725 D21 1.33727 0.00016 0.00004 0.00000 0.00003 1.33731 D22 -2.24875 -0.00085 -0.00022 0.00012 -0.00010 -2.24886 D23 -0.52837 -0.00067 -0.00027 -0.00003 -0.00031 -0.52867 D24 -0.96066 0.00012 0.00046 0.00008 0.00054 -0.96012 D25 -3.10387 0.00008 0.00039 0.00009 0.00048 -3.10339 D26 -3.10404 0.00008 0.00045 0.00009 0.00054 -3.10350 D27 1.03593 0.00004 0.00038 0.00010 0.00048 1.03641 D28 3.11612 -0.00019 0.00031 -0.00004 0.00027 3.11639 D29 -1.09746 -0.00048 0.00033 0.00008 0.00042 -1.09704 D30 0.95888 0.00048 0.00050 0.00017 0.00067 0.95955 D31 3.10183 0.00026 0.00072 0.00014 0.00086 3.10269 D32 3.10201 0.00025 0.00047 0.00026 0.00073 3.10274 D33 -1.03823 0.00004 0.00070 0.00022 0.00092 -1.03731 D34 -1.60765 0.00043 -0.00006 -0.00017 -0.00023 -1.60788 D35 0.25209 0.00000 0.00015 -0.00024 -0.00010 0.25199 D36 2.92659 -0.00120 0.00013 -0.00012 0.00001 2.92661 D37 1.26008 0.00024 -0.00022 -0.00001 -0.00023 1.25985 D38 3.11982 -0.00019 -0.00001 -0.00009 -0.00010 3.11972 D39 -0.48886 -0.00139 -0.00003 0.00004 0.00001 -0.48885 D40 -0.07286 -0.00036 -0.00045 -0.00015 -0.00060 -0.07346 D41 -0.47326 -0.00050 -0.00034 -0.00009 -0.00043 -0.47369 D42 -1.93210 -0.00002 -0.00048 -0.00021 -0.00069 -1.93279 D43 1.67576 0.00100 -0.00056 -0.00011 -0.00068 1.67509 D44 1.60840 -0.00055 -0.00035 0.00005 -0.00030 1.60810 D45 1.20800 -0.00068 -0.00024 0.00011 -0.00013 1.20787 D46 -0.25084 -0.00020 -0.00038 -0.00001 -0.00040 -0.25124 D47 -2.92616 0.00081 -0.00046 0.00008 -0.00038 -2.92654 D48 -1.25934 -0.00044 -0.00019 -0.00010 -0.00029 -1.25962 D49 -1.65973 -0.00057 -0.00008 -0.00004 -0.00012 -1.65985 D50 -3.11858 -0.00009 -0.00022 -0.00016 -0.00038 -3.11896 D51 0.48929 0.00092 -0.00030 -0.00006 -0.00037 0.48892 D52 -0.52833 -0.00067 -0.00028 -0.00005 -0.00032 -0.52864 D53 1.33750 0.00016 -0.00009 -0.00003 -0.00012 1.33739 D54 -2.24869 -0.00086 -0.00010 0.00008 -0.00002 -2.24871 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-4.940314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0007 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0001 ! ! R4 R(1,13) 2.8445 -DE/DX = -0.0017 ! ! R5 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0729 -DE/DX = 0.0005 ! ! R7 R(3,11) 2.2 -DE/DX = -0.0053 ! ! R8 R(3,13) 2.513 -DE/DX = -0.0018 ! ! R9 R(5,9) 2.8436 -DE/DX = -0.0017 ! ! R10 R(5,11) 2.5124 -DE/DX = -0.0018 ! ! R11 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0729 -DE/DX = 0.0005 ! ! R13 R(6,14) 2.2 -DE/DX = -0.0055 ! ! R14 R(6,16) 2.5125 -DE/DX = -0.0023 ! ! R15 R(8,14) 2.5123 -DE/DX = -0.0023 ! ! R16 R(9,10) 1.076 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3813 -DE/DX = 0.0007 ! ! R18 R(9,14) 1.3813 -DE/DX = 0.0001 ! ! R19 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0729 -DE/DX = 0.0005 ! ! R21 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0729 -DE/DX = 0.0005 ! ! A1 A(2,1,3) 118.1005 -DE/DX = 0.0003 ! ! A2 A(2,1,6) 118.0994 -DE/DX = -0.0002 ! ! A3 A(2,1,13) 86.8224 -DE/DX = -0.0003 ! ! A4 A(3,1,6) 121.9772 -DE/DX = -0.0001 ! ! A5 A(6,1,13) 108.3447 -DE/DX = 0.0004 ! ! A6 A(1,3,4) 120.0368 -DE/DX = 0.0002 ! ! A7 A(1,3,5) 119.767 -DE/DX = -0.0003 ! ! A8 A(1,3,11) 99.634 -DE/DX = -0.0002 ! ! A9 A(4,3,5) 114.9941 -DE/DX = -0.0003 ! ! A10 A(4,3,11) 99.1955 -DE/DX = -0.0003 ! ! A11 A(4,3,13) 85.0719 -DE/DX = -0.0005 ! ! A12 A(5,3,13) 118.8951 -DE/DX = 0.0018 ! ! A13 A(3,5,9) 76.0276 -DE/DX = -0.0015 ! ! A14 A(1,6,7) 120.0293 -DE/DX = -0.0001 ! ! A15 A(1,6,8) 119.7782 -DE/DX = -0.0005 ! ! A16 A(1,6,14) 99.6554 -DE/DX = -0.0002 ! ! A17 A(1,6,16) 88.9679 -DE/DX = -0.0006 ! ! A18 A(7,6,8) 115.003 -DE/DX = 0.0002 ! ! A19 A(7,6,14) 99.1531 -DE/DX = -0.0002 ! ! A20 A(7,6,16) 84.9851 -DE/DX = -0.0001 ! ! A21 A(8,6,16) 118.8851 -DE/DX = 0.0017 ! ! A22 A(5,9,10) 86.7855 -DE/DX = -0.0003 ! ! A23 A(5,9,14) 108.3623 -DE/DX = 0.0004 ! ! A24 A(10,9,11) 118.098 -DE/DX = 0.0003 ! ! A25 A(10,9,14) 118.0977 -DE/DX = -0.0002 ! ! A26 A(11,9,14) 121.9773 -DE/DX = -0.0001 ! ! A27 A(3,11,9) 99.6221 -DE/DX = -0.0002 ! ! A28 A(3,11,12) 99.1802 -DE/DX = -0.0003 ! ! A29 A(5,11,12) 85.0517 -DE/DX = -0.0005 ! ! A30 A(5,11,13) 118.9397 -DE/DX = 0.0018 ! ! A31 A(9,11,12) 120.0354 -DE/DX = 0.0002 ! ! A32 A(9,11,13) 119.7656 -DE/DX = -0.0003 ! ! A33 A(12,11,13) 114.993 -DE/DX = -0.0003 ! ! A34 A(1,13,11) 75.9955 -DE/DX = -0.0015 ! ! A35 A(6,14,9) 99.6462 -DE/DX = -0.0002 ! ! A36 A(6,14,15) 99.1471 -DE/DX = -0.0002 ! ! A37 A(8,14,9) 88.9577 -DE/DX = -0.0006 ! ! A38 A(8,14,15) 84.9739 -DE/DX = -0.0001 ! ! A39 A(8,14,16) 118.9031 -DE/DX = 0.0017 ! ! A40 A(9,14,15) 120.0238 -DE/DX = -0.0001 ! ! A41 A(9,14,16) 119.7769 -DE/DX = -0.0005 ! ! A42 A(15,14,16) 115.0107 -DE/DX = 0.0002 ! ! D1 D(2,1,3,4) 14.4325 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 167.6801 -DE/DX = -0.0012 ! ! D3 D(2,1,3,11) -92.1493 -DE/DX = 0.0004 ! ! D4 D(6,1,3,4) 178.7593 -DE/DX = -0.0002 ! ! D5 D(6,1,3,5) -27.9932 -DE/DX = -0.0014 ! ! D6 D(6,1,3,11) 72.1775 -DE/DX = 0.0002 ! ! D7 D(2,1,6,7) -14.3481 -DE/DX = -0.0002 ! ! D8 D(2,1,6,8) -167.6288 -DE/DX = 0.0008 ! ! D9 D(2,1,6,14) 92.1938 -DE/DX = -0.0006 ! ! D10 D(2,1,6,16) 69.256 -DE/DX = -0.0007 ! ! D11 D(3,1,6,7) -178.675 -DE/DX = -0.0001 ! ! D12 D(3,1,6,8) 28.0444 -DE/DX = 0.0009 ! ! D13 D(3,1,6,14) -72.1331 -DE/DX = -0.0004 ! ! D14 D(3,1,6,16) -95.0709 -DE/DX = -0.0006 ! ! D15 D(13,1,6,7) -110.7121 -DE/DX = 0.0 ! ! D16 D(13,1,6,8) 96.0073 -DE/DX = 0.001 ! ! D17 D(13,1,6,14) -4.1702 -DE/DX = -0.0004 ! ! D18 D(13,1,6,16) -27.108 -DE/DX = -0.0005 ! ! D19 D(2,1,13,11) 178.5092 -DE/DX = -0.0002 ! ! D20 D(6,1,13,11) -62.8983 -DE/DX = -0.0005 ! ! D21 D(1,3,5,9) 76.6202 -DE/DX = 0.0002 ! ! D22 D(4,3,5,9) -128.8441 -DE/DX = -0.0009 ! ! D23 D(13,3,5,9) -30.2731 -DE/DX = -0.0007 ! ! D24 D(1,3,11,9) -55.0418 -DE/DX = 0.0001 ! ! D25 D(1,3,11,12) -177.8388 -DE/DX = 0.0001 ! ! D26 D(4,3,11,9) -177.8484 -DE/DX = 0.0001 ! ! D27 D(4,3,11,12) 59.3546 -DE/DX = 0.0 ! ! D28 D(3,5,9,10) 178.5403 -DE/DX = -0.0002 ! ! D29 D(3,5,9,14) -62.8798 -DE/DX = -0.0005 ! ! D30 D(1,6,14,9) 54.9399 -DE/DX = 0.0005 ! ! D31 D(1,6,14,15) 177.7216 -DE/DX = 0.0003 ! ! D32 D(7,6,14,9) 177.7321 -DE/DX = 0.0003 ! ! D33 D(7,6,14,15) -59.4862 -DE/DX = 0.0 ! ! D34 D(10,9,11,3) -92.1115 -DE/DX = 0.0004 ! ! D35 D(10,9,11,12) 14.4435 -DE/DX = 0.0 ! ! D36 D(10,9,11,13) 167.6815 -DE/DX = -0.0012 ! ! D37 D(14,9,11,3) 72.1976 -DE/DX = 0.0002 ! ! D38 D(14,9,11,12) 178.7526 -DE/DX = -0.0002 ! ! D39 D(14,9,11,13) -28.0095 -DE/DX = -0.0014 ! ! D40 D(5,9,14,6) -4.1745 -DE/DX = -0.0004 ! ! D41 D(5,9,14,8) -27.1156 -DE/DX = -0.0005 ! ! D42 D(5,9,14,15) -110.7013 -DE/DX = 0.0 ! ! D43 D(5,9,14,16) 96.0141 -DE/DX = 0.001 ! ! D44 D(10,9,14,6) 92.1546 -DE/DX = -0.0006 ! ! D45 D(10,9,14,8) 69.2134 -DE/DX = -0.0007 ! ! D46 D(10,9,14,15) -14.3723 -DE/DX = -0.0002 ! ! D47 D(10,9,14,16) -167.6569 -DE/DX = 0.0008 ! ! D48 D(11,9,14,6) -72.1546 -DE/DX = -0.0004 ! ! D49 D(11,9,14,8) -95.0957 -DE/DX = -0.0006 ! ! D50 D(11,9,14,15) -178.6814 -DE/DX = -0.0001 ! ! D51 D(11,9,14,16) 28.034 -DE/DX = 0.0009 ! ! D52 D(5,11,13,1) -30.2708 -DE/DX = -0.0007 ! ! D53 D(9,11,13,1) 76.6333 -DE/DX = 0.0002 ! ! D54 D(12,11,13,1) -128.8402 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113339 1.201874 0.660847 2 1 0 0.223424 2.112055 1.224062 3 6 0 -1.165090 0.745117 0.405890 4 1 0 -2.007852 1.394277 0.555472 5 1 0 -1.317778 -0.038018 -0.311417 6 6 0 1.223110 0.394092 0.506429 7 1 0 2.201347 0.775252 0.734003 8 1 0 1.203361 -0.408044 -0.205830 9 6 0 -0.324169 -1.392573 1.982928 10 1 0 -0.434965 -2.302262 1.419061 11 6 0 -1.433430 -0.584207 2.138196 12 1 0 -2.412154 -0.964985 1.912048 13 1 0 -1.412507 0.217869 2.850509 14 6 0 0.954598 -0.936694 2.237585 15 1 0 1.796858 -1.586040 2.086078 16 1 0 1.108273 -0.154490 2.955636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075991 0.000000 3 C 1.381308 2.113267 0.000000 4 H 2.132504 2.437378 1.074258 0.000000 5 H 2.128550 3.058727 1.072913 1.810847 0.000000 6 C 1.381286 2.113236 2.415952 3.382586 2.704016 7 H 2.132402 2.437084 3.382524 4.258218 3.760126 8 H 2.128642 3.058720 2.704356 3.760297 2.550335 9 C 2.944566 3.627416 2.786380 3.555130 2.843606 10 H 3.626913 4.467403 3.293344 4.109033 2.983406 11 C 2.786600 3.294030 2.199998 2.597956 2.512429 12 H 3.555123 4.109473 2.597717 2.751341 2.645888 13 H 2.844484 2.984885 2.513040 2.646803 3.173677 14 C 2.786986 3.294953 3.267517 4.127837 3.531107 15 H 3.554995 4.110313 4.126798 5.069601 4.224370 16 H 2.845290 2.986391 3.532517 4.227257 4.070985 6 7 8 9 10 6 C 0.000000 7 H 1.074254 0.000000 8 H 1.072905 1.810926 0.000000 9 C 2.786807 3.554927 2.844874 0.000000 10 H 3.294303 4.109810 2.985372 1.075991 0.000000 11 C 3.267558 4.126923 3.532444 1.381312 2.113244 12 H 4.127712 5.069577 4.227002 2.132496 2.437339 13 H 3.531606 4.224951 4.071332 2.128543 3.058707 14 C 2.199998 2.597287 2.512296 1.381274 2.113206 15 H 2.597191 2.750894 2.644382 2.132328 2.436989 16 H 2.512517 2.644784 3.173042 2.128591 3.058687 11 12 13 14 15 11 C 0.000000 12 H 1.074261 0.000000 13 H 1.072918 1.810841 0.000000 14 C 2.415947 3.382572 2.704048 0.000000 15 H 3.382476 4.258142 3.760115 1.074247 0.000000 16 H 2.704278 3.760238 2.550301 1.072873 1.810971 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 -1.440470 -0.000293 0.304732 2 1 0 -1.804154 -0.000730 1.317397 3 6 0 -1.070098 -1.208002 -0.254084 4 1 0 -1.358329 -2.129410 0.217045 5 1 0 -0.894310 -1.274567 -1.310404 6 6 0 -1.070537 1.207950 -0.253165 7 1 0 -1.358008 2.128808 0.219490 8 1 0 -0.895531 1.275767 -1.309526 9 6 0 1.440315 -0.000042 -0.304815 10 1 0 1.803313 -0.000407 -1.317725 11 6 0 1.070393 -1.207831 0.254138 12 1 0 1.358528 -2.129167 -0.217195 13 1 0 0.895302 -1.274477 1.310572 14 6 0 1.070385 1.208116 0.253239 15 1 0 1.357627 2.128975 -0.219538 16 1 0 0.895639 1.275824 1.309617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618552 3.6638520 2.3300698 ********************************************************************** 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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03946 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65313 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51245 -0.50423 -0.49621 Alpha occ. eigenvalues -- -0.47970 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16894 0.28178 0.28801 0.31314 Alpha virt. eigenvalues -- 0.31972 0.32723 0.32984 0.37698 0.38178 Alpha virt. eigenvalues -- 0.38745 0.38747 0.41749 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58236 0.58633 0.87531 0.88085 0.88579 Alpha virt. eigenvalues -- 0.93206 0.98206 0.99651 1.06222 1.07158 Alpha virt. eigenvalues -- 1.07221 1.08352 1.11643 1.13242 1.18319 Alpha virt. eigenvalues -- 1.24300 1.30019 1.30331 1.31631 1.33879 Alpha virt. eigenvalues -- 1.34741 1.38111 1.40394 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46200 1.51040 1.60785 1.64801 1.65629 Alpha virt. eigenvalues -- 1.75803 1.86359 1.97255 2.23372 2.26210 Alpha virt. eigenvalues -- 2.66228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272738 0.405896 0.441243 -0.046101 -0.051671 0.441342 2 H 0.405896 0.464206 -0.040900 -0.002139 0.002196 -0.040901 3 C 0.441243 -0.040900 5.304083 0.389708 0.397103 -0.106005 4 H -0.046101 -0.002139 0.389708 0.470944 -0.023624 0.003064 5 H -0.051671 0.002196 0.397103 -0.023624 0.469739 0.000591 6 C 0.441342 -0.040901 -0.106005 0.003064 0.000591 5.304167 7 H -0.046127 -0.002141 0.003066 -0.000058 -0.000016 0.389712 8 H -0.051646 0.002194 0.000587 -0.000016 0.001811 0.397114 9 C -0.038461 0.000025 -0.036323 0.000512 -0.003752 -0.036279 10 H 0.000026 0.000003 0.000130 -0.000007 0.000267 0.000135 11 C -0.036293 0.000128 0.096493 -0.006572 -0.011872 -0.016858 12 H 0.000512 -0.000007 -0.006581 -0.000046 -0.000245 0.000124 13 H -0.003741 0.000266 -0.011843 -0.000244 0.000524 0.000323 14 C -0.036257 0.000135 -0.016856 0.000124 0.000323 0.096304 15 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006582 16 H -0.003737 0.000264 0.000322 -0.000005 0.000002 -0.011848 7 8 9 10 11 12 1 C -0.046127 -0.051646 -0.038461 0.000026 -0.036293 0.000512 2 H -0.002141 0.002194 0.000025 0.000003 0.000128 -0.000007 3 C 0.003066 0.000587 -0.036323 0.000130 0.096493 -0.006581 4 H -0.000058 -0.000016 0.000512 -0.000007 -0.006572 -0.000046 5 H -0.000016 0.001811 -0.003752 0.000267 -0.011872 -0.000245 6 C 0.389712 0.397114 -0.036279 0.000135 -0.016858 0.000124 7 H 0.470968 -0.023620 0.000513 -0.000007 0.000124 0.000000 8 H -0.023620 0.469673 -0.003746 0.000265 0.000321 -0.000005 9 C 0.000513 -0.003746 5.272787 0.405898 0.441246 -0.046106 10 H -0.000007 0.000265 0.405898 0.464237 -0.040908 -0.002140 11 C 0.000124 0.000321 0.441246 -0.040908 5.304113 0.389703 12 H 0.000000 -0.000005 -0.046106 -0.002140 0.389703 0.470963 13 H -0.000005 0.000002 -0.051668 0.002196 0.397093 -0.023626 14 C -0.006575 -0.011861 0.441339 -0.040911 -0.106016 0.003065 15 H -0.000048 -0.000247 -0.046138 -0.002141 0.003066 -0.000058 16 H -0.000247 0.000523 -0.051646 0.002195 0.000586 -0.000016 13 14 15 16 1 C -0.003741 -0.036257 0.000513 -0.003737 2 H 0.000266 0.000135 -0.000007 0.000264 3 C -0.011843 -0.016856 0.000124 0.000322 4 H -0.000244 0.000124 0.000000 -0.000005 5 H 0.000524 0.000323 -0.000005 0.000002 6 C 0.000323 0.096304 -0.006582 -0.011848 7 H -0.000005 -0.006575 -0.000048 -0.000247 8 H 0.000002 -0.011861 -0.000247 0.000523 9 C -0.051668 0.441339 -0.046138 -0.051646 10 H 0.002196 -0.040911 -0.002141 0.002195 11 C 0.397093 -0.106016 0.003066 0.000586 12 H -0.023626 0.003065 -0.000058 -0.000016 13 H 0.469729 0.000587 -0.000016 0.001812 14 C 0.000587 5.304178 0.389716 0.397110 15 H -0.000016 0.389716 0.470966 -0.023610 16 H 0.001812 0.397110 -0.023610 0.469637 Mulliken atomic charges: 1 1 C -0.248234 2 H 0.210782 3 C -0.414348 4 H 0.214461 5 H 0.218629 6 C -0.414402 7 H 0.214460 8 H 0.218650 9 C -0.248201 10 H 0.210764 11 C -0.414356 12 H 0.214464 13 H 0.218611 14 C -0.414406 15 H 0.214468 16 H 0.218658 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037452 3 C 0.018743 6 C 0.018708 9 C -0.037438 11 C 0.018719 14 C 0.018720 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9756 YY= -35.6218 ZZ= -36.6088 XY= -0.0006 XZ= -1.9065 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2402 YY= 3.1136 ZZ= 2.1266 XY= -0.0006 XZ= -1.9065 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0056 YYY= -0.0027 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0111 XXZ= 0.0056 XZZ= 0.0025 YZZ= 0.0053 YYZ= -0.0006 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9083 YYYY= -307.7663 ZZZZ= -87.0838 XXXY= -0.0035 XXXZ= -13.5742 YYYX= -0.0004 YYYZ= -0.0011 ZZZX= -2.5959 ZZZY= -0.0008 XXYY= -116.4147 XXZZ= -78.7505 YYZZ= -68.7566 XXYZ= -0.0020 YYXZ= -4.1313 ZZXY= -0.0015 N-N= 2.277220240495D+02 E-N=-9.937170283481D+02 KE= 2.311161175733D+02 1|1|UNPC-CHWS-143|FOpt|RHF|3-21G|C6H10|MH2710|12-Mar-2013|0||# opt=mod redundant hf/3-21g geom=connectivity||allyl-chair-froze-opti||0,1|C,0. 113338852,1.2018744297,0.6608473093|H,0.2234241121,2.1120547105,1.2240 616575|C,-1.1650898736,0.745116597,0.4058896511|H,-2.0078518927,1.3942 765103,0.5554717227|H,-1.3177775139,-0.0380183541,-0.311416969|C,1.223 1101602,0.3940918939,0.5064289995|H,2.2013473159,0.7752516836,0.734003 2021|H,1.2033612694,-0.4080439729,-0.2058304378|C,-0.3241685909,-1.392 5726732,1.9829283695|H,-0.4349653317,-2.302261611,1.4190613612|C,-1.43 34298486,-0.5842069053,2.1381961157|H,-2.4121540807,-0.9649850903,1.91 20484418|H,-1.4125065763,0.2178687932,2.8505089503|C,0.9545976799,-0.9 366940724,2.2375850721|H,1.7968576912,-1.586040379,2.0860776573|H,1.10 82734479,-0.1544900198,2.9556355565||Version=EM64W-G09RevC.01|State=1- A|HF=-231.6151853|RMSD=3.850e-009|RMSF=3.258e-003|Dipole=-0.0000356,-0 .0000179,0.0000014|Quadrupole=2.2150148,-0.284053,-1.9309618,-0.505247 7,0.60835,2.923127|PG=C01 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 15:48:27 2013.