Entering Link 1 = C:\G09W\l1.exe PID= 4132. 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 01-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\gauche_opt1_321G.c hk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- gauche_opt1_321G ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -4.77488 1.26492 0.36781 H -4.40692 0.26754 0.2464 H -4.43584 1.87166 -0.44571 C -4.25266 1.84678 1.69458 H -4.62061 2.84416 1.816 H -3.18283 1.86042 1.6815 C -6.31464 1.24529 0.38664 C -6.9887 0.29517 -0.30582 H -6.85227 1.98181 0.94645 H -8.05853 0.28153 -0.29273 H -6.45107 -0.44135 -0.86563 C -4.74062 0.97352 2.86545 C -4.95876 1.53076 4.08137 H -4.90743 -0.07319 2.71893 H -5.2978 0.92402 4.89489 H -4.79195 2.57748 4.22788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 30.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 ! ! D26 D(4,12,13,15) 179.9998 estimate D2E/DX2 ! ! D27 D(4,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.774878 1.264920 0.367812 2 1 0 -4.406924 0.267539 0.246401 3 1 0 -4.435841 1.871663 -0.445709 4 6 0 -4.252659 1.846779 1.694585 5 1 0 -4.620614 2.844160 1.815996 6 1 0 -3.182826 1.860420 1.681502 7 6 0 -6.314638 1.245287 0.386641 8 6 0 -6.988697 0.295174 -0.305816 9 1 0 -6.852267 1.981809 0.946455 10 1 0 -8.058530 0.281533 -0.292733 11 1 0 -6.451069 -0.441347 -0.865630 12 6 0 -4.740620 0.973522 2.865447 13 6 0 -4.958757 1.530763 4.081368 14 1 0 -4.907426 -0.073192 2.718935 15 1 0 -5.297798 0.924021 4.894888 16 1 0 -4.791950 2.577477 4.227880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 C 2.509019 2.640315 3.003658 3.727598 4.075197 9 H 2.272510 3.067328 2.790944 2.708485 2.545589 10 H 3.490808 3.691218 3.959267 4.569911 4.778395 11 H 2.691159 2.432624 3.096368 4.077159 4.619116 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 C 3.727598 4.075197 4.569911 2.509019 2.640315 14 H 2.708485 2.545589 3.744306 2.272510 3.067328 15 H 4.569910 4.778395 5.492083 3.490808 3.691218 16 H 4.077159 4.619116 4.739981 2.691159 2.432624 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 C 4.569911 1.355200 0.000000 9 H 3.744306 1.070000 2.105120 0.000000 10 H 5.492083 2.105120 1.070000 2.425200 0.000000 11 H 4.739981 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 2.948875 3.946000 3.026256 4.632654 13 C 3.003658 3.946000 4.989461 3.690055 5.504719 14 H 2.790944 3.026256 3.690055 3.338730 4.373263 15 H 3.959268 4.632652 5.504718 4.373262 5.911501 16 H 3.096368 4.341477 5.530732 3.920137 6.031405 11 12 13 14 15 11 H 0.000000 12 C 4.341477 0.000000 13 C 5.530732 1.355200 0.000000 14 H 3.920137 1.070000 2.105120 0.000000 15 H 6.031404 2.105120 1.070000 2.425200 0.000000 16 H 6.148969 2.105120 1.070000 3.052261 1.853294 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 0.755364 1.012484 0.149416 2 1 0 0.909496 1.012484 1.208256 3 1 0 1.203129 1.886136 -0.276189 4 6 0 -0.755364 1.012484 -0.149416 5 1 0 -0.909496 1.012484 -1.208257 6 1 0 -1.203129 1.886136 0.276189 7 6 0 1.399811 -0.244921 -0.463137 8 6 0 2.491938 -0.798179 0.118009 9 1 0 0.985285 -0.681746 -1.347587 10 1 0 2.939703 -1.671830 -0.307596 11 1 0 2.906463 -0.361353 1.002459 12 6 0 -1.399811 -0.244920 0.463138 13 6 0 -2.491938 -0.798179 -0.118009 14 1 0 -0.985285 -0.681746 1.347588 15 1 0 -2.939701 -1.671832 0.307595 16 1 0 -2.906464 -0.361353 -1.002459 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844317 1.9018217 1.6398817 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 216.5363478146 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) = -231.681054119 A.U. after 11 cycles Convg = 0.5719D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17625 -11.17600 -11.16600 -11.16588 -11.15815 Alpha occ. eigenvalues -- -11.15815 -1.09524 -1.03714 -0.97211 -0.85522 Alpha occ. eigenvalues -- -0.76610 -0.75823 -0.64035 -0.62613 -0.60640 Alpha occ. eigenvalues -- -0.60599 -0.54239 -0.53799 -0.49049 -0.48148 Alpha occ. eigenvalues -- -0.46732 -0.35503 -0.34777 Alpha virt. eigenvalues -- 0.16139 0.20598 0.29173 0.29176 0.29975 Alpha virt. eigenvalues -- 0.31464 0.32958 0.35009 0.37225 0.38046 Alpha virt. eigenvalues -- 0.38497 0.39566 0.45330 0.49123 0.50103 Alpha virt. eigenvalues -- 0.55690 0.58630 0.87272 0.89996 0.93992 Alpha virt. eigenvalues -- 0.97231 0.97811 1.00363 1.02303 1.02855 Alpha virt. eigenvalues -- 1.06443 1.09551 1.09985 1.10409 1.17591 Alpha virt. eigenvalues -- 1.18954 1.24727 1.27845 1.32006 1.35537 Alpha virt. eigenvalues -- 1.36298 1.37906 1.38979 1.41089 1.43756 Alpha virt. eigenvalues -- 1.44551 1.47844 1.60487 1.62225 1.67915 Alpha virt. eigenvalues -- 1.74994 1.75959 2.03348 2.09819 2.19913 Alpha virt. eigenvalues -- 2.54996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448517 0.392358 0.387871 0.248842 -0.042700 -0.043007 2 H 0.392358 0.491849 -0.021926 -0.042700 0.003142 -0.001566 3 H 0.387871 -0.021926 0.490635 -0.043007 -0.001566 -0.001397 4 C 0.248842 -0.042700 -0.043007 5.448517 0.392358 0.387871 5 H -0.042700 0.003142 -0.001566 0.392358 0.491849 -0.021926 6 H -0.043007 -0.001566 -0.001397 0.387871 -0.021926 0.490635 7 C 0.271019 -0.047461 -0.045940 -0.089622 -0.001593 0.004053 8 C -0.084850 -0.000016 -0.001130 0.002635 0.000017 -0.000063 9 H -0.032816 0.001710 0.001068 -0.002712 0.001734 0.000056 10 H 0.002624 0.000058 -0.000059 -0.000076 0.000001 0.000000 11 H -0.001497 0.001653 0.000268 0.000017 0.000002 0.000001 12 C -0.089622 -0.001593 0.004053 0.271019 -0.047461 -0.045940 13 C 0.002635 0.000017 -0.000063 -0.084850 -0.000016 -0.001130 14 H -0.002712 0.001734 0.000056 -0.032816 0.001710 0.001068 15 H -0.000076 0.000001 0.000000 0.002624 0.000058 -0.000059 16 H 0.000017 0.000002 0.000001 -0.001497 0.001653 0.000268 7 8 9 10 11 12 1 C 0.271019 -0.084850 -0.032816 0.002624 -0.001497 -0.089622 2 H -0.047461 -0.000016 0.001710 0.000058 0.001653 -0.001593 3 H -0.045940 -0.001130 0.001068 -0.000059 0.000268 0.004053 4 C -0.089622 0.002635 -0.002712 -0.000076 0.000017 0.271019 5 H -0.001593 0.000017 0.001734 0.000001 0.000002 -0.047461 6 H 0.004053 -0.000063 0.000056 0.000000 0.000001 -0.045940 7 C 5.293341 0.539290 0.397593 -0.050820 -0.054481 -0.001670 8 C 0.539290 5.215629 -0.038003 0.394075 0.400176 -0.000078 9 H 0.397593 -0.038003 0.438812 -0.001277 0.001952 0.001431 10 H -0.050820 0.394075 -0.001277 0.464389 -0.019006 -0.000002 11 H -0.054481 0.400176 0.001952 -0.019006 0.465351 -0.000001 12 C -0.001670 -0.000078 0.001431 -0.000002 -0.000001 5.293341 13 C -0.000078 -0.000010 0.000237 0.000000 0.000000 0.539290 14 H 0.001431 0.000237 0.000145 0.000003 0.000011 0.397593 15 H -0.000002 0.000000 0.000003 0.000000 0.000000 -0.050820 16 H -0.000001 0.000000 0.000011 0.000000 0.000000 -0.054481 13 14 15 16 1 C 0.002635 -0.002712 -0.000076 0.000017 2 H 0.000017 0.001734 0.000001 0.000002 3 H -0.000063 0.000056 0.000000 0.000001 4 C -0.084850 -0.032816 0.002624 -0.001497 5 H -0.000016 0.001710 0.000058 0.001653 6 H -0.001130 0.001068 -0.000059 0.000268 7 C -0.000078 0.001431 -0.000002 -0.000001 8 C -0.000010 0.000237 0.000000 0.000000 9 H 0.000237 0.000145 0.000003 0.000011 10 H 0.000000 0.000003 0.000000 0.000000 11 H 0.000000 0.000011 0.000000 0.000000 12 C 0.539290 0.397593 -0.050820 -0.054481 13 C 5.215629 -0.038003 0.394075 0.400176 14 H -0.038003 0.438812 -0.001277 0.001952 15 H 0.394075 -0.001277 0.464389 -0.019006 16 H 0.400176 0.001952 -0.019006 0.465351 Mulliken atomic charges: 1 1 C -0.456601 2 H 0.222738 3 H 0.231134 4 C -0.456601 5 H 0.222738 6 H 0.231134 7 C -0.215060 8 C -0.427910 9 H 0.230057 10 H 0.210089 11 H 0.205554 12 C -0.215060 13 C -0.427910 14 H 0.230057 15 H 0.210089 16 H 0.205554 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002729 4 C -0.002729 7 C 0.014996 8 C -0.012267 12 C 0.014996 13 C -0.012267 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 780.0068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3808 Z= 0.0000 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5844 YY= -38.5568 ZZ= -37.8267 XY= 0.0000 XZ= 1.9847 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5951 YY= 0.4325 ZZ= 1.1626 XY= 0.0000 XZ= 1.9847 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7298 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.4636 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.2420 YYZ= 0.0000 XYZ= 3.2810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.0514 YYYY= -212.3062 ZZZZ= -87.3637 XXXY= 0.0000 XXXZ= 28.0844 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 6.3260 ZZZY= 0.0000 XXYY= -152.4191 XXZZ= -144.0444 YYZZ= -51.1195 XXYZ= 0.0000 YYXZ= -7.2951 ZZXY= 0.0000 N-N= 2.165363478146D+02 E-N=-9.711865225573D+02 KE= 2.311233401741D+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 -0.022117939 0.015260715 0.015852136 2 1 0.003137985 -0.008246684 -0.003809421 3 1 0.004138958 0.004973793 -0.009536917 4 6 -0.009997106 -0.029402344 0.002990269 5 1 -0.000873335 0.009243898 0.002480721 6 1 0.011366281 0.001853818 0.000439769 7 6 -0.007488913 -0.046455770 -0.036421618 8 6 0.019850443 0.040549104 0.030355409 9 1 0.002519013 0.003790947 0.001982440 10 1 -0.002063903 -0.003951759 -0.003637284 11 1 -0.003045133 -0.003985402 -0.001972988 12 6 -0.001062000 0.042690415 0.041438585 13 6 0.006019620 -0.029157301 -0.045533906 14 1 0.001414540 -0.002058810 -0.004290348 15 1 -0.000107409 0.002995552 0.004911340 16 1 -0.001691103 0.001899828 0.004751813 ------------------------------------------------------------------- Cartesian Forces: Max 0.046455770 RMS 0.018011396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042839841 RMS 0.009034560 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.46810587D-02 EMin= 2.36824118D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702791 RMS(Int)= 0.00152982 Iteration 2 RMS(Cart)= 0.00178658 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R2 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R3 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R4 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R5 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R6 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R7 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R8 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R9 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R10 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R11 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R12 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R13 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R14 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R15 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 A1 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A2 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A3 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A4 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A5 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A6 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A7 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A8 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A9 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A10 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A11 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A12 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90146 A13 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A14 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A15 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A16 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A17 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A18 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 A19 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A20 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A21 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A22 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A23 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A24 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 D1 3.14159 -0.00182 0.00000 -0.02376 -0.02393 3.11766 D2 1.04720 0.00021 0.00000 0.00394 0.00397 1.05116 D3 -1.04720 -0.00109 0.00000 -0.01425 -0.01436 -1.06155 D4 1.04720 0.00021 0.00000 0.00394 0.00397 1.05116 D5 -1.04720 0.00223 0.00000 0.03165 0.03186 -1.01534 D6 3.14159 0.00094 0.00000 0.01345 0.01354 -3.12806 D7 -1.04720 -0.00109 0.00000 -0.01425 -0.01436 -1.06155 D8 3.14159 0.00094 0.00000 0.01345 0.01354 -3.12806 D9 1.04720 -0.00036 0.00000 -0.00474 -0.00479 1.04241 D10 -0.52360 0.00247 0.00000 0.05457 0.05444 -0.46916 D11 2.61799 0.00261 0.00000 0.06000 0.05981 2.67781 D12 1.57080 -0.00143 0.00000 0.01252 0.01265 1.58345 D13 -1.57080 -0.00129 0.00000 0.01795 0.01803 -1.55277 D14 -2.61799 0.00065 0.00000 0.03671 0.03679 -2.58121 D15 0.52360 0.00080 0.00000 0.04214 0.04216 0.56576 D16 -2.61799 0.00065 0.00000 0.03671 0.03679 -2.58121 D17 0.52360 0.00080 0.00000 0.04214 0.04216 0.56576 D18 -0.52360 0.00247 0.00000 0.05457 0.05444 -0.46916 D19 2.61799 0.00261 0.00000 0.06000 0.05981 2.67781 D20 1.57080 -0.00143 0.00000 0.01251 0.01265 1.58345 D21 -1.57080 -0.00129 0.00000 0.01795 0.01803 -1.55277 D22 3.14159 0.00059 0.00000 0.01526 0.01530 -3.12629 D23 0.00000 0.00072 0.00000 0.01840 0.01845 0.01845 D24 0.00000 0.00045 0.00000 0.00983 0.00978 0.00978 D25 3.14159 0.00058 0.00000 0.01297 0.01293 -3.12866 D26 3.14159 0.00059 0.00000 0.01526 0.01531 -3.12629 D27 0.00000 0.00072 0.00000 0.01840 0.01845 0.01845 D28 0.00000 0.00045 0.00000 0.00983 0.00979 0.00978 D29 3.14159 0.00058 0.00000 0.01297 0.01293 -3.12867 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.157853 0.001800 NO RMS Displacement 0.047183 0.001200 NO Predicted change in Energy=-7.838546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.794279 1.262651 0.369127 2 1 0 -4.416485 0.257345 0.232716 3 1 0 -4.437477 1.872973 -0.454676 4 6 0 -4.260787 1.836925 1.709421 5 1 0 -4.618881 2.850906 1.834274 6 1 0 -3.175727 1.861515 1.687263 7 6 0 -6.315929 1.219477 0.329577 8 6 0 -7.003077 0.304355 -0.316725 9 1 0 -6.834602 1.993039 0.862923 10 1 0 -8.075724 0.319028 -0.330090 11 1 0 -6.507556 -0.485785 -0.847401 12 6 0 -4.712252 1.011256 2.906624 13 6 0 -4.949497 1.519329 4.095280 14 1 0 -4.831967 -0.043415 2.747829 15 1 0 -5.252991 0.898684 4.916046 16 1 0 -4.848262 2.572245 4.275832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082578 0.000000 3 H 1.085565 1.755905 0.000000 4 C 1.552672 2.167942 2.171597 0.000000 5 H 2.167942 3.054915 2.495706 1.082578 0.000000 6 H 2.171597 2.495707 2.485970 1.085565 1.755905 7 C 1.522776 2.131423 2.137918 2.551239 2.793858 8 C 2.503501 2.644722 3.010299 3.738207 4.098305 9 H 2.222660 3.042545 2.738009 2.713937 2.566881 10 H 3.485285 3.702780 3.958169 4.584469 4.800483 11 H 2.733549 2.468091 3.162784 4.120715 4.678887 12 C 2.551239 2.793858 3.480861 1.522776 2.131423 13 C 3.738207 4.098305 4.592312 2.503501 2.644722 14 H 2.713937 2.566881 3.752893 2.222660 3.042545 15 H 4.584469 4.800483 5.518963 3.485285 3.702780 16 H 4.120715 4.678887 4.799524 2.733549 2.468091 6 7 8 9 10 6 H 0.000000 7 C 3.480861 0.000000 8 C 4.592312 1.314278 0.000000 9 H 3.752893 1.073256 2.066786 0.000000 10 H 5.518963 2.083950 1.072830 2.401244 0.000000 11 H 4.799524 2.080845 1.073071 3.029313 1.836977 12 C 2.137918 3.042418 4.017159 3.105637 4.718944 13 C 3.010299 4.017159 5.015889 3.771758 5.549587 14 H 2.738009 3.105637 3.771758 3.422070 4.486303 15 H 3.958169 4.718945 5.549587 4.486303 5.985463 16 H 3.162784 4.422325 5.556810 3.991112 6.058714 11 12 13 14 15 11 H 0.000000 12 C 4.422324 0.000000 13 C 5.556809 1.314278 0.000000 14 H 3.991112 1.073256 2.066786 0.000000 15 H 6.058714 2.083950 1.072830 2.401244 0.000000 16 H 6.192926 2.080845 1.073071 3.029313 1.836977 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 0.762268 0.996165 0.147125 2 1 0 0.922029 1.008380 1.217780 3 1 0 1.212746 1.890274 -0.272504 4 6 0 -0.762268 0.996165 -0.147125 5 1 0 -0.922029 1.008380 -1.217780 6 1 0 -1.212746 1.890274 0.272504 7 6 0 1.457961 -0.227379 -0.434079 8 6 0 2.505292 -0.800602 0.115322 9 1 0 1.055348 -0.623248 -1.346805 10 1 0 2.973874 -1.653957 -0.335434 11 1 0 2.918800 -0.430550 1.033773 12 6 0 -1.457961 -0.227379 0.434079 13 6 0 -2.505291 -0.800602 -0.115322 14 1 0 -1.055348 -0.623248 1.346805 15 1 0 -2.973874 -1.653957 0.335434 16 1 0 -2.918801 -0.430549 -1.033773 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314501 1.8576371 1.6099482 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 216.6049773453 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) = -231.689005756 A.U. after 11 cycles Convg = 0.4846D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005540770 0.002457749 0.005691713 2 1 0.002489208 -0.000485895 -0.001581683 3 1 0.001552899 0.000532392 0.000735186 4 6 -0.004598732 -0.006922582 0.000257246 5 1 0.001675897 0.002319968 -0.000862041 6 1 0.000210256 0.000243992 -0.001769648 7 6 0.005575457 -0.000374397 0.000440414 8 6 -0.000522699 0.000696637 0.001595949 9 1 0.000543236 0.002788545 0.000532547 10 1 -0.000130678 -0.001740771 -0.001490947 11 1 -0.002034005 -0.002116582 -0.001310005 12 6 0.001123864 0.003324368 -0.004370964 13 6 -0.000975560 -0.001356413 -0.000716853 14 1 0.001353452 -0.001953343 -0.001645377 15 1 0.000101464 0.001727917 0.001508070 16 1 -0.000823288 0.000858416 0.002986393 ------------------------------------------------------------------- Cartesian Forces: Max 0.006922582 RMS 0.002415138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005296319 RMS 0.001755606 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.95D-03 DEPred=-7.84D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.8068D-01 Trust test= 1.01D+00 RLast= 2.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01246 0.01246 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04030 Eigenvalues --- 0.04039 0.05247 0.05304 0.09133 0.09262 Eigenvalues --- 0.12694 0.12696 0.14589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20872 0.21989 Eigenvalues --- 0.22000 0.22567 0.27908 0.28519 0.29133 Eigenvalues --- 0.36682 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37508 Eigenvalues --- 0.53930 0.61565 RFO step: Lambda=-2.20129716D-03 EMin= 2.34642503D-03 Quartic linear search produced a step of 0.06498. Iteration 1 RMS(Cart)= 0.11443706 RMS(Int)= 0.00534167 Iteration 2 RMS(Cart)= 0.00742556 RMS(Int)= 0.00004528 Iteration 3 RMS(Cart)= 0.00002315 RMS(Int)= 0.00004111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R2 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R3 2.93413 -0.00530 0.00156 -0.01906 -0.01750 2.91662 R4 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R5 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R6 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R7 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R8 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R9 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R10 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R11 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 R12 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R13 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R14 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R15 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 A1 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A2 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A3 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A4 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A5 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A6 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A7 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A8 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A9 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A10 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A11 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A12 1.90146 0.00119 -0.00060 0.00729 0.00664 1.90810 A13 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A14 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A15 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A16 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A17 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A18 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 A19 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A20 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A21 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A22 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A23 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A24 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 D1 3.11766 -0.00166 -0.00155 -0.02794 -0.02945 3.08821 D2 1.05116 -0.00033 0.00026 -0.00638 -0.00611 1.04506 D3 -1.06155 -0.00048 -0.00093 -0.00373 -0.00466 -1.06621 D4 1.05116 -0.00033 0.00026 -0.00638 -0.00611 1.04506 D5 -1.01534 0.00099 0.00207 0.01519 0.01724 -0.99810 D6 -3.12806 0.00085 0.00088 0.01783 0.01869 -3.10937 D7 -1.06155 -0.00048 -0.00093 -0.00373 -0.00466 -1.06621 D8 -3.12806 0.00085 0.00088 0.01783 0.01869 -3.10937 D9 1.04241 0.00070 -0.00031 0.02047 0.02014 1.06255 D10 -0.46916 0.00045 0.00354 0.14320 0.14677 -0.32239 D11 2.67781 0.00060 0.00389 0.15365 0.15750 2.83531 D12 1.58345 0.00115 0.00082 0.14579 0.14667 1.73013 D13 -1.55277 0.00130 0.00117 0.15623 0.15741 -1.39536 D14 -2.58121 0.00023 0.00239 0.13099 0.13337 -2.44784 D15 0.56576 0.00037 0.00274 0.14143 0.14410 0.70986 D16 -2.58121 0.00023 0.00239 0.13099 0.13337 -2.44784 D17 0.56576 0.00037 0.00274 0.14143 0.14410 0.70986 D18 -0.46916 0.00045 0.00354 0.14320 0.14677 -0.32239 D19 2.67781 0.00060 0.00389 0.15365 0.15750 2.83531 D20 1.58345 0.00115 0.00082 0.14579 0.14667 1.73013 D21 -1.55277 0.00130 0.00117 0.15623 0.15741 -1.39536 D22 -3.12629 0.00029 0.00099 0.01254 0.01357 -3.11272 D23 0.01845 0.00022 0.00120 0.00975 0.01099 0.02944 D24 0.00978 0.00013 0.00064 0.00174 0.00233 0.01212 D25 -3.12866 0.00005 0.00084 -0.00105 -0.00025 -3.12892 D26 -3.12629 0.00029 0.00099 0.01253 0.01357 -3.11272 D27 0.01845 0.00022 0.00120 0.00975 0.01099 0.02944 D28 0.00978 0.00013 0.00064 0.00174 0.00233 0.01212 D29 -3.12867 0.00005 0.00084 -0.00105 -0.00025 -3.12892 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.446366 0.001800 NO RMS Displacement 0.116265 0.001200 NO Predicted change in Energy=-1.483571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.775847 1.285197 0.357612 2 1 0 -4.393504 0.281459 0.198184 3 1 0 -4.404014 1.907941 -0.452291 4 6 0 -4.233558 1.834485 1.694146 5 1 0 -4.571829 2.857630 1.827717 6 1 0 -3.147476 1.853722 1.648670 7 6 0 -6.290129 1.267709 0.321902 8 6 0 -7.017846 0.305318 -0.201585 9 1 0 -6.772159 2.128524 0.752632 10 1 0 -8.089708 0.355140 -0.223670 11 1 0 -6.573498 -0.574804 -0.630547 12 6 0 -4.671033 0.992535 2.874979 13 6 0 -5.041220 1.471473 4.042620 14 1 0 -4.651503 -0.071938 2.715603 15 1 0 -5.317700 0.827920 4.855796 16 1 0 -5.084469 2.528216 4.236252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085861 0.000000 3 H 1.087204 1.751762 0.000000 4 C 1.543411 2.162262 2.154447 0.000000 5 H 2.162262 3.053495 2.475582 1.085861 0.000000 6 H 2.154447 2.475582 2.448645 1.087204 1.751762 7 C 1.514803 2.141303 2.136984 2.536488 2.783502 8 C 2.509865 2.654723 3.076259 3.699244 4.076194 9 H 2.202839 3.062198 2.666197 2.723490 2.555162 10 H 3.490640 3.720929 4.005970 4.553720 4.779761 11 H 2.769045 2.484422 3.301887 4.084629 4.672402 12 C 2.536488 2.783502 3.461212 1.514803 2.141303 13 C 3.699244 4.076194 4.560785 2.509865 2.654723 14 H 2.723490 2.555162 3.743891 2.202839 3.062198 15 H 4.553720 4.779761 5.493365 3.490640 3.720929 16 H 4.084628 4.672402 4.778095 2.769045 2.484422 6 7 8 9 10 6 H 0.000000 7 C 3.461212 0.000000 8 C 4.560785 1.315221 0.000000 9 H 3.743891 1.076515 2.072431 0.000000 10 H 5.493365 2.090195 1.073246 2.415365 0.000000 11 H 4.778095 2.093396 1.075206 3.043128 1.824619 12 C 2.136984 3.035687 3.930018 3.195239 4.657814 13 C 3.076259 3.930018 4.824960 3.775167 5.361036 14 H 2.666197 3.195239 3.775167 3.632143 4.543454 15 H 4.005970 4.657814 5.361036 4.543454 5.805904 16 H 3.301887 4.285397 5.326689 3.891485 5.800398 11 12 13 14 15 11 H 0.000000 12 C 4.285398 0.000000 13 C 5.326689 1.315221 0.000000 14 H 3.891485 1.076515 2.072431 0.000000 15 H 5.800398 2.090195 1.073246 2.415365 0.000000 16 H 5.960844 2.093396 1.075206 3.043128 1.824619 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 0.758452 1.023645 0.142409 2 1 0 0.924273 1.050974 1.215186 3 1 0 1.192462 1.927709 -0.277490 4 6 0 -0.758452 1.023645 -0.142409 5 1 0 -0.924273 1.050974 -1.215186 6 1 0 -1.192462 1.927709 0.277490 7 6 0 1.449123 -0.186654 -0.451544 8 6 0 2.408622 -0.867472 0.136379 9 1 0 1.114647 -0.473454 -1.433764 10 1 0 2.882858 -1.703590 -0.340975 11 1 0 2.761535 -0.618748 1.121091 12 6 0 -1.449123 -0.186654 0.451544 13 6 0 -2.408622 -0.867472 -0.136379 14 1 0 -1.114647 -0.473454 1.433764 15 1 0 -2.882857 -1.703590 0.340975 16 1 0 -2.761534 -0.618748 -1.121091 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5913643 1.9548543 1.6650680 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 217.3375742613 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) = -231.690662103 A.U. after 12 cycles Convg = 0.3864D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001868094 -0.001250616 -0.000224970 2 1 -0.000179636 0.000565980 -0.000823614 3 1 -0.000300561 0.000138935 0.000284808 4 6 -0.001105359 -0.000058728 0.001969553 5 1 0.000898448 -0.000249458 0.000401878 6 1 -0.000227975 -0.000371668 0.000025292 7 6 0.002319283 0.001106133 -0.000258440 8 6 -0.000476562 -0.001196848 0.000216658 9 1 -0.000033109 0.000323320 -0.000791750 10 1 -0.000064046 -0.000177449 0.000316114 11 1 -0.000078015 0.000327350 -0.000001538 12 6 0.001526885 0.000587513 -0.001998198 13 6 -0.000993713 0.000549449 0.000645926 14 1 0.000779220 0.000005213 0.000354017 15 1 -0.000361972 -0.000010153 -0.000066145 16 1 0.000165203 -0.000288971 -0.000049592 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319283 RMS 0.000808376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001659160 RMS 0.000466579 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.66D-03 DEPred=-1.48D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.4853D-01 1.5642D+00 Trust test= 1.12D+00 RLast= 5.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00237 0.01262 0.01287 Eigenvalues --- 0.02681 0.02681 0.02682 0.02736 0.04002 Eigenvalues --- 0.04004 0.05328 0.05329 0.09106 0.09629 Eigenvalues --- 0.12708 0.12712 0.15505 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16066 0.20913 0.21960 Eigenvalues --- 0.22000 0.22496 0.27284 0.28519 0.30753 Eigenvalues --- 0.37124 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37314 0.37639 Eigenvalues --- 0.53930 0.61092 RFO step: Lambda=-9.43008269D-04 EMin= 1.59253465D-03 Quartic linear search produced a step of 0.57723. Iteration 1 RMS(Cart)= 0.15727882 RMS(Int)= 0.01147048 Iteration 2 RMS(Cart)= 0.02181078 RMS(Int)= 0.00014941 Iteration 3 RMS(Cart)= 0.00022453 RMS(Int)= 0.00002711 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R2 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R3 2.91662 0.00141 -0.01010 0.01272 0.00262 2.91925 R4 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R5 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R6 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R7 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R8 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R9 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R10 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R11 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 R12 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R13 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R14 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R15 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 A1 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A2 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A3 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A4 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A5 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A6 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A7 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A8 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A9 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A10 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A11 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A12 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A13 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A14 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A15 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A16 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A17 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A18 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 A19 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A20 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A21 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A22 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A23 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A24 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 D1 3.08821 0.00002 -0.01700 0.00893 -0.00805 3.08017 D2 1.04506 -0.00007 -0.00352 0.00139 -0.00213 1.04292 D3 -1.06621 0.00009 -0.00269 0.00429 0.00161 -1.06460 D4 1.04506 -0.00007 -0.00352 0.00139 -0.00213 1.04292 D5 -0.99810 -0.00016 0.00995 -0.00615 0.00378 -0.99432 D6 -3.10937 0.00000 0.01079 -0.00325 0.00753 -3.10184 D7 -1.06621 0.00009 -0.00269 0.00429 0.00161 -1.06460 D8 -3.10937 0.00000 0.01079 -0.00325 0.00753 -3.10184 D9 1.06255 0.00016 0.01162 -0.00035 0.01127 1.07381 D10 -0.32239 0.00081 0.08472 0.14515 0.22989 -0.09250 D11 2.83531 0.00061 0.09092 0.12026 0.21118 3.04649 D12 1.73013 0.00050 0.08466 0.13913 0.22381 1.95393 D13 -1.39536 0.00030 0.09086 0.11424 0.20511 -1.19026 D14 -2.44784 0.00060 0.07699 0.14395 0.22091 -2.22693 D15 0.70986 0.00041 0.08318 0.11906 0.20221 0.91207 D16 -2.44784 0.00060 0.07699 0.14395 0.22091 -2.22693 D17 0.70986 0.00041 0.08318 0.11906 0.20221 0.91207 D18 -0.32239 0.00081 0.08472 0.14515 0.22989 -0.09250 D19 2.83531 0.00061 0.09091 0.12026 0.21119 3.04650 D20 1.73013 0.00050 0.08466 0.13913 0.22381 1.95393 D21 -1.39536 0.00030 0.09086 0.11424 0.20511 -1.19026 D22 -3.11272 -0.00042 0.00784 -0.03170 -0.02386 -3.13658 D23 0.02944 -0.00023 0.00634 -0.02120 -0.01485 0.01459 D24 0.01212 -0.00021 0.00135 -0.00573 -0.00439 0.00773 D25 -3.12892 -0.00002 -0.00015 0.00478 0.00462 -3.12429 D26 -3.11272 -0.00042 0.00784 -0.03170 -0.02386 -3.13658 D27 0.02944 -0.00023 0.00634 -0.02120 -0.01485 0.01459 D28 0.01212 -0.00021 0.00135 -0.00573 -0.00439 0.00773 D29 -3.12892 -0.00002 -0.00015 0.00477 0.00462 -3.12430 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.663707 0.001800 NO RMS Displacement 0.173892 0.001200 NO Predicted change in Energy=-1.014896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.748548 1.326430 0.329344 2 1 0 -4.384119 0.322764 0.130815 3 1 0 -4.374082 1.965370 -0.466999 4 6 0 -4.180188 1.828775 1.675084 5 1 0 -4.493967 2.854744 1.843896 6 1 0 -3.094386 1.832851 1.614668 7 6 0 -6.256246 1.342340 0.309906 8 6 0 -7.021978 0.321244 -0.010495 9 1 0 -6.705409 2.281149 0.588597 10 1 0 -8.093154 0.392088 -0.011110 11 1 0 -6.615746 -0.637336 -0.279328 12 6 0 -4.608977 0.960150 2.830685 13 6 0 -5.179122 1.393003 3.934864 14 1 0 -4.418931 -0.092759 2.704022 15 1 0 -5.459740 0.726909 4.728595 16 1 0 -5.400900 2.432806 4.095476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086079 0.000000 3 H 1.087489 1.748038 0.000000 4 C 1.544799 2.166662 2.155174 0.000000 5 H 2.166662 3.059025 2.479031 1.086079 0.000000 6 H 2.155174 2.479031 2.447145 1.087489 1.748038 7 C 1.507907 2.139268 2.129387 2.531867 2.783185 8 C 2.508859 2.641642 3.150063 3.631749 4.030909 9 H 2.192717 3.071355 2.578582 2.786008 2.606772 10 H 3.489311 3.712397 4.063810 4.496513 4.739185 11 H 2.777280 2.463772 3.440110 3.979118 4.604851 12 C 2.531867 2.783185 3.455483 1.507907 2.139268 13 C 3.631749 4.030909 4.511329 2.508859 2.641642 14 H 2.786008 2.606772 3.780645 2.192717 3.071355 15 H 4.496513 4.739185 5.450380 3.489311 3.712397 16 H 3.979118 4.604851 4.699896 2.777280 2.463772 6 7 8 9 10 6 H 0.000000 7 C 3.455483 0.000000 8 C 4.511329 1.315918 0.000000 9 H 3.780645 1.077395 2.073729 0.000000 10 H 5.450379 2.092908 1.073516 2.419511 0.000000 11 H 4.699896 2.096557 1.075254 3.046126 1.820546 12 C 2.129387 3.035439 3.781941 3.341709 4.531886 13 C 3.150063 3.781942 4.484489 3.783630 5.006408 14 H 2.578582 3.341710 3.783630 3.916432 4.594228 15 H 4.063809 4.531886 5.006409 4.594229 5.432475 16 H 3.440110 4.031287 4.893423 3.744721 5.317594 11 12 13 14 15 11 H 0.000000 12 C 4.031286 0.000000 13 C 4.893422 1.315918 0.000000 14 H 3.744721 1.077395 2.073729 0.000000 15 H 5.317595 2.092908 1.073516 2.419511 0.000000 16 H 5.480924 2.096557 1.075254 3.046126 1.820546 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 0.760515 1.069008 0.134974 2 1 0 0.941489 1.100416 1.205408 3 1 0 1.189201 1.974531 -0.287977 4 6 0 -0.760515 1.069008 -0.134974 5 1 0 -0.941489 1.100416 -1.205408 6 1 0 -1.189201 1.974531 0.287978 7 6 0 1.443173 -0.131822 -0.469814 8 6 0 2.235271 -0.960210 0.176709 9 1 0 1.239982 -0.292503 -1.515603 10 1 0 2.698714 -1.798468 -0.308040 11 1 0 2.452107 -0.845829 1.223643 12 6 0 -1.443173 -0.131822 0.469814 13 6 0 -2.235271 -0.960210 -0.176709 14 1 0 -1.239983 -0.292503 1.515603 15 1 0 -2.698714 -1.798467 0.308040 16 1 0 -2.452108 -0.845829 -1.223643 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8901497 2.1438244 1.7624680 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 218.5893478908 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) = -231.691550118 A.U. after 12 cycles Convg = 0.5822D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350095 -0.001937914 -0.002874655 2 1 -0.000583530 0.000326026 0.000393315 3 1 0.000036750 0.000342108 0.000532958 4 6 0.001188545 0.002615457 0.001971874 5 1 -0.000288607 -0.000710062 0.000118378 6 1 -0.000199678 -0.000413857 -0.000437364 7 6 -0.000815348 0.000436707 0.000569125 8 6 -0.000291301 -0.000926303 0.000341922 9 1 -0.000319201 -0.000388086 -0.000750772 10 1 0.000140957 0.000681680 0.000166864 11 1 0.000722315 0.000798097 -0.000173983 12 6 -0.000428898 -0.000984622 0.000160966 13 6 -0.000878626 0.000411115 0.000344559 14 1 0.000254670 0.000359681 0.000788598 15 1 0.000305300 -0.000485163 -0.000428725 16 1 0.000806557 -0.000124862 -0.000723060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874655 RMS 0.000863669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002060367 RMS 0.000498202 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -8.88D-04 DEPred=-1.01D-03 R= 8.75D-01 SS= 1.41D+00 RLast= 7.49D-01 DXNew= 1.4270D+00 2.2480D+00 Trust test= 8.75D-01 RLast= 7.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00181 0.00237 0.00257 0.01266 0.01332 Eigenvalues --- 0.02681 0.02682 0.02696 0.02741 0.03981 Eigenvalues --- 0.03984 0.05321 0.05368 0.09119 0.09732 Eigenvalues --- 0.12718 0.12759 0.15863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16143 0.21153 0.21945 Eigenvalues --- 0.22000 0.22486 0.27391 0.28519 0.30440 Eigenvalues --- 0.37085 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37606 Eigenvalues --- 0.53930 0.61550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.24219094D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15492 -0.15492 Iteration 1 RMS(Cart)= 0.05925787 RMS(Int)= 0.00166190 Iteration 2 RMS(Cart)= 0.00208963 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001799 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R2 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R3 2.91925 0.00206 0.00041 0.00688 0.00729 2.92653 R4 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R5 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R6 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R7 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R8 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R9 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R10 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R11 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 R12 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R13 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R14 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R15 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 A1 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A2 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A3 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A4 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A5 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A6 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A7 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A8 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A9 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A10 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A11 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A12 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A13 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A14 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A15 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A16 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A17 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A18 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 A19 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A20 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A21 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A22 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A23 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A24 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 D1 3.08017 0.00028 -0.00125 0.04796 0.04671 3.12688 D2 1.04292 0.00013 -0.00033 0.04438 0.04405 1.08697 D3 -1.06460 0.00015 0.00025 0.04598 0.04623 -1.01837 D4 1.04292 0.00013 -0.00033 0.04438 0.04405 1.08697 D5 -0.99432 -0.00002 0.00059 0.04080 0.04139 -0.95293 D6 -3.10184 -0.00001 0.00117 0.04240 0.04356 -3.05828 D7 -1.06460 0.00015 0.00025 0.04598 0.04623 -1.01837 D8 -3.10184 -0.00001 0.00117 0.04240 0.04356 -3.05828 D9 1.07381 0.00001 0.00175 0.04400 0.04574 1.11956 D10 -0.09250 -0.00009 0.03561 0.02230 0.05791 -0.03459 D11 3.04649 0.00008 0.03272 0.04058 0.07331 3.11980 D12 1.95393 0.00023 0.03467 0.02913 0.06380 2.01773 D13 -1.19026 0.00040 0.03178 0.04741 0.07920 -1.11106 D14 -2.22693 -0.00006 0.03422 0.02415 0.05836 -2.16857 D15 0.91207 0.00011 0.03133 0.04242 0.07376 0.98583 D16 -2.22693 -0.00006 0.03422 0.02415 0.05836 -2.16857 D17 0.91207 0.00011 0.03133 0.04242 0.07376 0.98582 D18 -0.09250 -0.00009 0.03561 0.02230 0.05791 -0.03459 D19 3.04650 0.00008 0.03272 0.04058 0.07331 3.11980 D20 1.95393 0.00023 0.03467 0.02913 0.06380 2.01773 D21 -1.19026 0.00040 0.03178 0.04741 0.07920 -1.11106 D22 -3.13658 0.00012 -0.00370 0.01270 0.00899 -3.12759 D23 0.01459 -0.00026 -0.00230 -0.00459 -0.00690 0.00768 D24 0.00773 -0.00006 -0.00068 -0.00639 -0.00705 0.00068 D25 -3.12429 -0.00044 0.00072 -0.02368 -0.02294 3.13595 D26 -3.13658 0.00012 -0.00370 0.01270 0.00899 -3.12759 D27 0.01459 -0.00026 -0.00230 -0.00459 -0.00690 0.00768 D28 0.00773 -0.00006 -0.00068 -0.00639 -0.00705 0.00068 D29 -3.12430 -0.00044 0.00072 -0.02367 -0.02294 3.13595 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.215576 0.001800 NO RMS Displacement 0.059597 0.001200 NO Predicted change in Energy=-1.164155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.744805 1.324867 0.326138 2 1 0 -4.397736 0.313152 0.142479 3 1 0 -4.351132 1.951820 -0.470049 4 6 0 -4.177512 1.833165 1.674524 5 1 0 -4.512457 2.850218 1.851071 6 1 0 -3.092926 1.857150 1.603397 7 6 0 -6.252202 1.368178 0.293564 8 6 0 -7.031749 0.339856 0.038272 9 1 0 -6.688921 2.333318 0.487515 10 1 0 -8.101011 0.431018 0.015789 11 1 0 -6.634695 -0.637857 -0.165250 12 6 0 -4.580500 0.948632 2.827948 13 6 0 -5.208604 1.357107 3.909127 14 1 0 -4.306995 -0.088377 2.729756 15 1 0 -5.460331 0.684259 4.706652 16 1 0 -5.493917 2.384024 4.047089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085244 0.000000 3 H 1.087181 1.750028 0.000000 4 C 1.548655 2.169355 2.154860 0.000000 5 H 2.169355 3.060907 2.494142 1.085244 0.000000 6 H 2.154859 2.494142 2.427184 1.087181 1.750028 7 C 1.508371 2.138913 2.130214 2.535272 2.765679 8 C 2.506637 2.636209 3.168995 3.613027 3.991865 9 H 2.196043 3.074028 2.554942 2.822467 2.619822 10 H 3.487034 3.707315 4.075595 4.484558 4.700905 11 H 2.768652 2.450122 3.466120 3.940617 4.553692 12 C 2.535272 2.765680 3.454820 1.508371 2.138913 13 C 3.613026 3.991865 4.501792 2.506637 2.636209 14 H 2.822466 2.619821 3.795143 2.196043 3.074028 15 H 4.484558 4.700905 5.443829 3.487034 3.707315 16 H 3.940617 4.553692 4.679455 2.768652 2.450122 6 7 8 9 10 6 H 0.000000 7 C 3.454820 0.000000 8 C 4.501792 1.315414 0.000000 9 H 3.795143 1.076956 2.072014 0.000000 10 H 5.443829 2.091297 1.073376 2.415630 0.000000 11 H 4.679455 2.093081 1.074707 3.042519 1.823555 12 C 2.130214 3.064916 3.763180 3.440991 4.535434 13 C 3.168995 3.763179 4.397974 3.853798 4.937788 14 H 2.554942 3.440991 3.853797 4.070114 4.693607 15 H 4.075595 4.535433 4.937787 4.693607 5.389019 16 H 3.466120 3.961804 4.755435 3.755153 5.182910 11 12 13 14 15 11 H 0.000000 12 C 3.961805 0.000000 13 C 4.755436 1.315414 0.000000 14 H 3.755153 1.076956 2.072014 0.000000 15 H 5.182910 2.091297 1.073376 2.415630 0.000000 16 H 5.308196 2.093081 1.074707 3.042519 1.823555 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 0.759555 1.073031 0.150528 2 1 0 0.918747 1.080548 1.224007 3 1 0 1.188223 1.989710 -0.246845 4 6 0 -0.759556 1.073031 -0.150528 5 1 0 -0.918747 1.080548 -1.224007 6 1 0 -1.188223 1.989710 0.246845 7 6 0 1.459388 -0.111614 -0.467563 8 6 0 2.190685 -0.984509 0.190900 9 1 0 1.338514 -0.212824 -1.532918 10 1 0 2.677384 -1.803663 -0.303314 11 1 0 2.339726 -0.915217 1.252965 12 6 0 -1.459388 -0.111614 0.467563 13 6 0 -2.190685 -0.984509 -0.190900 14 1 0 -1.338514 -0.212824 1.532918 15 1 0 -2.677383 -1.803664 0.303314 16 1 0 -2.339725 -0.915217 -1.252965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7598384 2.1814039 1.7816232 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 218.7203329951 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) = -231.691646687 A.U. after 10 cycles Convg = 0.5503D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195122 -0.000247062 -0.000800572 2 1 -0.000196620 0.000077774 0.000280179 3 1 -0.000147851 0.000032714 0.000062481 4 6 0.000410776 0.000342002 0.000674114 5 1 -0.000228254 -0.000264867 -0.000030897 6 1 -0.000073323 -0.000130095 0.000067280 7 6 0.000124105 0.000463859 -0.000950545 8 6 -0.000292577 -0.000377925 -0.000638611 9 1 0.000029298 -0.000167828 0.000450896 10 1 0.000040653 0.000070973 0.000364369 11 1 0.000151358 0.000065936 0.000340997 12 6 0.001027902 0.000043444 0.000274520 13 6 0.000182863 0.000329634 0.000702887 14 1 -0.000431229 -0.000009170 -0.000215022 15 1 -0.000225083 -0.000152196 -0.000256112 16 1 -0.000176897 -0.000077193 -0.000325965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027902 RMS 0.000363751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000980683 RMS 0.000209698 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -9.66D-05 DEPred=-1.16D-04 R= 8.30D-01 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2447D-01 Trust test= 8.30D-01 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00164 0.00237 0.00258 0.01262 0.01575 Eigenvalues --- 0.02681 0.02681 0.02684 0.03354 0.03997 Eigenvalues --- 0.04022 0.05262 0.05335 0.09101 0.09695 Eigenvalues --- 0.12710 0.12805 0.15077 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16065 0.20806 0.21956 Eigenvalues --- 0.22000 0.22531 0.27372 0.28519 0.29200 Eigenvalues --- 0.36897 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37541 Eigenvalues --- 0.53930 0.61578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10609490D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82468 0.23069 -0.05537 Iteration 1 RMS(Cart)= 0.01179121 RMS(Int)= 0.00006609 Iteration 2 RMS(Cart)= 0.00009256 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R2 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R3 2.92653 0.00098 -0.00113 0.00465 0.00352 2.93005 R4 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R5 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R6 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R7 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R8 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R9 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R10 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R11 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 R12 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R13 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R14 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R15 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 A1 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A2 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A3 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A4 1.89201 0.00000 0.00077 -0.00145 -0.00068 1.89132 A5 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A6 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A7 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A8 1.89201 0.00000 0.00077 -0.00145 -0.00068 1.89132 A9 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A10 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A11 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A12 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A13 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A14 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A15 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A16 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A17 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A18 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 A19 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A20 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A21 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A22 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A23 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A24 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 D1 3.12688 0.00013 -0.00864 0.02293 0.01429 3.14117 D2 1.08697 0.00004 -0.00784 0.02033 0.01249 1.09947 D3 -1.01837 0.00004 -0.00802 0.02035 0.01234 -1.00603 D4 1.08697 0.00004 -0.00784 0.02033 0.01249 1.09947 D5 -0.95293 -0.00005 -0.00705 0.01774 0.01069 -0.94224 D6 -3.05828 -0.00005 -0.00722 0.01776 0.01054 -3.04774 D7 -1.01837 0.00004 -0.00802 0.02035 0.01234 -1.00603 D8 -3.05828 -0.00005 -0.00722 0.01776 0.01054 -3.04774 D9 1.11956 -0.00005 -0.00740 0.01778 0.01039 1.12994 D10 -0.03459 0.00010 0.00258 0.00862 0.01120 -0.02339 D11 3.11980 -0.00023 -0.00116 -0.00460 -0.00577 3.11404 D12 2.01773 0.00014 0.00121 0.01271 0.01392 2.03165 D13 -1.11106 -0.00019 -0.00253 -0.00052 -0.00305 -1.11411 D14 -2.16857 0.00022 0.00200 0.01152 0.01353 -2.15504 D15 0.98583 -0.00011 -0.00174 -0.00170 -0.00344 0.98238 D16 -2.16857 0.00022 0.00200 0.01152 0.01352 -2.15504 D17 0.98582 -0.00011 -0.00174 -0.00170 -0.00344 0.98238 D18 -0.03459 0.00010 0.00258 0.00862 0.01120 -0.02339 D19 3.11980 -0.00023 -0.00116 -0.00460 -0.00576 3.11404 D20 2.01773 0.00014 0.00121 0.01271 0.01392 2.03165 D21 -1.11106 -0.00019 -0.00253 -0.00052 -0.00305 -1.11411 D22 -3.12759 -0.00046 -0.00290 -0.01361 -0.01650 3.13910 D23 0.00768 0.00010 0.00039 -0.00347 -0.00308 0.00461 D24 0.00068 -0.00012 0.00099 0.00017 0.00116 0.00184 D25 3.13595 0.00044 0.00428 0.01031 0.01458 -3.13265 D26 -3.12759 -0.00046 -0.00290 -0.01361 -0.01650 3.13910 D27 0.00768 0.00010 0.00039 -0.00347 -0.00308 0.00461 D28 0.00068 -0.00012 0.00099 0.00017 0.00116 0.00184 D29 3.13595 0.00044 0.00428 0.01031 0.01458 -3.13265 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.043673 0.001800 NO RMS Displacement 0.011830 0.001200 NO Predicted change in Energy=-2.792985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.742167 1.325028 0.323898 2 1 0 -4.399691 0.311062 0.146162 3 1 0 -4.343889 1.948415 -0.472547 4 6 0 -4.174920 1.835307 1.673695 5 1 0 -4.517051 2.849424 1.851229 6 1 0 -3.090795 1.864683 1.600395 7 6 0 -6.249549 1.374099 0.287448 8 6 0 -7.031692 0.343849 0.047043 9 1 0 -6.684135 2.340158 0.480797 10 1 0 -8.100996 0.435464 0.035430 11 1 0 -6.635453 -0.636916 -0.142139 12 6 0 -4.571648 0.947777 2.827313 13 6 0 -5.212991 1.351208 3.902897 14 1 0 -4.296516 -0.088496 2.727518 15 1 0 -5.472764 0.674345 4.694297 16 1 0 -5.511237 2.375123 4.034585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084900 0.000000 3 H 1.086997 1.751239 0.000000 4 C 1.550517 2.169608 2.155852 0.000000 5 H 2.169608 3.060116 2.498348 1.084900 0.000000 6 H 2.155852 2.498348 2.423704 1.086997 1.751239 7 C 1.508622 2.138220 2.130487 2.537416 2.761078 8 C 2.506249 2.634070 3.173151 3.609929 3.982012 9 H 2.196895 3.073743 2.557163 2.823835 2.614133 10 H 3.486585 3.705050 4.082024 4.478565 4.687110 11 H 2.766035 2.445488 3.470500 3.932348 4.540454 12 C 2.537416 2.761078 3.455753 1.508622 2.138220 13 C 3.609929 3.982012 4.500723 2.506249 2.634070 14 H 2.823835 2.614133 3.793635 2.196895 3.073743 15 H 4.478565 4.687110 5.440027 3.486585 3.705050 16 H 3.932348 4.540454 4.675364 2.766035 2.445488 6 7 8 9 10 6 H 0.000000 7 C 3.455753 0.000000 8 C 4.500723 1.315658 0.000000 9 H 3.793635 1.076809 2.072242 0.000000 10 H 5.440027 2.091029 1.073285 2.415307 0.000000 11 H 4.675364 2.092283 1.074567 3.041939 1.824650 12 C 2.130487 3.073763 3.761176 3.450720 4.529169 13 C 3.173151 3.761176 4.380645 3.853966 4.912887 14 H 2.557163 3.450720 3.853966 4.080054 4.689983 15 H 4.082024 4.529170 4.912887 4.689983 5.354411 16 H 3.470500 3.948188 4.726346 3.742502 5.144159 11 12 13 14 15 11 H 0.000000 12 C 3.948188 0.000000 13 C 4.726346 1.315658 0.000000 14 H 3.742503 1.076809 2.072242 0.000000 15 H 5.144159 2.091029 1.073285 2.415307 0.000000 16 H 5.270794 2.092283 1.074567 3.041939 1.824650 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 0.759909 1.074602 0.153505 2 1 0 0.913429 1.074815 1.227487 3 1 0 1.188320 1.993851 -0.237657 4 6 0 -0.759909 1.074602 -0.153505 5 1 0 -0.913429 1.074815 -1.227487 6 1 0 -1.188320 1.993851 0.237656 7 6 0 1.463933 -0.106152 -0.467873 8 6 0 2.181826 -0.988866 0.192734 9 1 0 1.345334 -0.205030 -1.533554 10 1 0 2.660226 -1.813037 -0.301043 11 1 0 2.316234 -0.928100 1.257130 12 6 0 -1.463933 -0.106152 0.467873 13 6 0 -2.181826 -0.988866 -0.192734 14 1 0 -1.345334 -0.205030 1.533554 15 1 0 -2.660226 -1.813037 0.301043 16 1 0 -2.316234 -0.928100 -1.257130 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7302298 2.1899977 1.7854536 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 218.7389072195 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) = -231.691662671 A.U. after 9 cycles Convg = 0.9707D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250566 0.000138742 -0.000360671 2 1 -0.000001399 -0.000007686 -0.000031363 3 1 0.000039735 -0.000052532 0.000000263 4 6 0.000279315 -0.000126072 0.000343771 5 1 0.000019105 0.000015484 0.000020974 6 1 -0.000018353 0.000061943 -0.000012807 7 6 0.000147518 -0.000240015 0.000476569 8 6 0.000007921 -0.000002126 0.000236740 9 1 0.000059372 0.000068013 -0.000146840 10 1 0.000001353 0.000000903 -0.000166848 11 1 -0.000031451 0.000004119 -0.000122752 12 6 -0.000456640 0.000103881 -0.000295139 13 6 -0.000179422 -0.000073398 -0.000136092 14 1 0.000168771 0.000032453 0.000012962 15 1 0.000128192 0.000056145 0.000090823 16 1 0.000086548 0.000020145 0.000090412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476569 RMS 0.000165033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000209576 RMS 0.000086425 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.60D-05 DEPred=-2.79D-05 R= 5.72D-01 SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7563D-01 Trust test= 5.72D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00266 0.01261 0.01691 Eigenvalues --- 0.02681 0.02682 0.02706 0.03907 0.04002 Eigenvalues --- 0.04226 0.05210 0.05340 0.09098 0.09664 Eigenvalues --- 0.12709 0.12800 0.14987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16103 0.20943 0.21963 Eigenvalues --- 0.22000 0.23025 0.27553 0.27861 0.28519 Eigenvalues --- 0.36800 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37237 0.37538 Eigenvalues --- 0.53930 0.61574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.76137637D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70487 0.27251 0.01760 0.00502 Iteration 1 RMS(Cart)= 0.00697439 RMS(Int)= 0.00002140 Iteration 2 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R2 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R3 2.93005 0.00014 -0.00122 0.00155 0.00033 2.93039 R4 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R5 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R6 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R7 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R8 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R9 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R10 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R11 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 R12 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R13 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R14 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R15 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 A1 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A2 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A3 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A4 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A5 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A6 1.95613 -0.00020 -0.00013 -0.00044 -0.00057 1.95557 A7 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A8 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A9 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A10 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A11 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A12 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A13 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A14 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A15 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A16 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A17 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A18 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 A19 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A20 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A21 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A22 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A23 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A24 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 D1 3.14117 0.00003 -0.00523 -0.00246 -0.00769 3.13348 D2 1.09947 0.00002 -0.00467 -0.00316 -0.00783 1.09164 D3 -1.00603 -0.00004 -0.00470 -0.00417 -0.00887 -1.01490 D4 1.09947 0.00002 -0.00467 -0.00316 -0.00783 1.09164 D5 -0.94224 0.00001 -0.00411 -0.00386 -0.00797 -0.95021 D6 -3.04774 -0.00005 -0.00413 -0.00487 -0.00901 -3.05675 D7 -1.00603 -0.00004 -0.00470 -0.00417 -0.00887 -1.01490 D8 -3.04774 -0.00005 -0.00413 -0.00487 -0.00901 -3.05675 D9 1.12994 -0.00011 -0.00416 -0.00589 -0.01004 1.11990 D10 -0.02339 -0.00009 -0.00577 -0.00071 -0.00648 -0.02987 D11 3.11404 0.00005 -0.00102 -0.00073 -0.00175 3.11229 D12 2.03165 -0.00007 -0.00667 0.00001 -0.00666 2.02498 D13 -1.11411 0.00006 -0.00192 -0.00001 -0.00193 -1.11604 D14 -2.15504 -0.00005 -0.00642 0.00084 -0.00558 -2.16063 D15 0.98238 0.00008 -0.00167 0.00082 -0.00085 0.98153 D16 -2.15504 -0.00005 -0.00642 0.00084 -0.00558 -2.16063 D17 0.98238 0.00008 -0.00167 0.00082 -0.00085 0.98153 D18 -0.02339 -0.00009 -0.00577 -0.00071 -0.00648 -0.02987 D19 3.11404 0.00005 -0.00102 -0.00073 -0.00175 3.11229 D20 2.03165 -0.00007 -0.00667 0.00001 -0.00666 2.02498 D21 -1.11411 0.00006 -0.00192 -0.00001 -0.00193 -1.11604 D22 3.13910 0.00021 0.00479 0.00050 0.00528 -3.13881 D23 0.00461 -0.00003 0.00114 -0.00009 0.00105 0.00566 D24 0.00184 0.00007 -0.00016 0.00051 0.00035 0.00219 D25 -3.13265 -0.00017 -0.00381 -0.00007 -0.00388 -3.13653 D26 3.13910 0.00021 0.00479 0.00050 0.00528 -3.13881 D27 0.00461 -0.00003 0.00114 -0.00009 0.00105 0.00566 D28 0.00184 0.00007 -0.00016 0.00051 0.00035 0.00219 D29 -3.13265 -0.00017 -0.00381 -0.00007 -0.00388 -3.13653 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.023094 0.001800 NO RMS Displacement 0.006968 0.001200 NO Predicted change in Energy=-4.277640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.743021 1.326492 0.323605 2 1 0 -4.398531 0.313873 0.142000 3 1 0 -4.348353 1.952964 -0.472200 4 6 0 -4.174114 1.833821 1.674017 5 1 0 -4.511917 2.849385 1.851699 6 1 0 -3.089795 1.858608 1.602080 7 6 0 -6.250378 1.370979 0.291793 8 6 0 -7.030205 0.340655 0.044091 9 1 0 -6.686893 2.335023 0.490823 10 1 0 -8.099685 0.430123 0.031631 11 1 0 -6.631878 -0.637445 -0.154360 12 6 0 -4.576998 0.948176 2.826593 13 6 0 -5.212122 1.355439 3.904466 14 1 0 -4.307933 -0.089603 2.725808 15 1 0 -5.472530 0.680366 4.697189 16 1 0 -5.501143 2.381671 4.038786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084920 0.000000 3 H 1.086985 1.751108 0.000000 4 C 1.550694 2.169719 2.156572 0.000000 5 H 2.169719 3.060188 2.496163 1.084920 0.000000 6 H 2.156572 2.496163 2.428067 1.086985 1.751108 7 C 1.508348 2.137580 2.130749 2.536856 2.764278 8 C 2.506234 2.633631 3.171502 3.611573 3.987849 9 H 2.196300 3.072999 2.557763 2.822270 2.616690 10 H 3.486533 3.704624 4.079875 4.480838 4.694416 11 H 2.766456 2.445542 3.467813 3.935825 4.547140 12 C 2.536856 2.764278 3.455997 1.508348 2.137580 13 C 3.611573 3.987849 4.500926 2.506234 2.633631 14 H 2.822270 2.616690 3.794861 2.196300 3.072999 15 H 4.480838 4.694416 5.441128 3.486533 3.704624 16 H 3.935825 4.547140 4.675651 2.766456 2.445542 6 7 8 9 10 6 H 0.000000 7 C 3.455997 0.000000 8 C 4.500926 1.315696 0.000000 9 H 3.794861 1.076819 2.072423 0.000000 10 H 5.441128 2.091131 1.073288 2.415674 0.000000 11 H 4.675651 2.092454 1.074582 3.042179 1.824487 12 C 2.130749 3.066623 3.758939 3.439596 4.526534 13 C 3.171502 3.758939 4.386081 3.845451 4.918646 14 H 2.557763 3.439596 3.845450 4.066131 4.680394 15 H 4.079875 4.526534 4.918646 4.680394 5.360224 16 H 3.467813 3.952570 4.739342 3.741152 5.159287 11 12 13 14 15 11 H 0.000000 12 C 3.952570 0.000000 13 C 4.739342 1.315696 0.000000 14 H 3.741152 1.076819 2.072423 0.000000 15 H 5.159287 2.091131 1.073288 2.415674 0.000000 16 H 5.289243 2.092454 1.074582 3.042179 1.824487 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 0.760648 1.075093 0.150260 2 1 0 0.918690 1.079240 1.223600 3 1 0 1.188839 1.992224 -0.246046 4 6 0 -0.760648 1.075093 -0.150260 5 1 0 -0.918690 1.079240 -1.223600 6 1 0 -1.188839 1.992224 0.246046 7 6 0 1.459979 -0.109461 -0.468513 8 6 0 2.184634 -0.986883 0.191837 9 1 0 1.335342 -0.213298 -1.533042 10 1 0 2.663157 -1.811557 -0.300987 11 1 0 2.328066 -0.919102 1.254644 12 6 0 -1.459979 -0.109461 0.468513 13 6 0 -2.184634 -0.986883 -0.191837 14 1 0 -1.335342 -0.213298 1.533042 15 1 0 -2.663157 -1.811557 0.300987 16 1 0 -2.328066 -0.919102 -1.254644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7385465 2.1889598 1.7850020 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 218.7517960719 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) = -231.691666872 A.U. after 9 cycles Convg = 0.7048D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055535 -0.000087626 -0.000067495 2 1 0.000045146 -0.000010484 -0.000005156 3 1 -0.000000014 -0.000003485 0.000033741 4 6 -0.000015353 0.000056410 0.000109088 5 1 0.000011486 0.000035422 -0.000028071 6 1 -0.000027740 -0.000008735 -0.000017458 7 6 -0.000007443 -0.000009712 0.000004028 8 6 0.000032207 0.000061859 -0.000006951 9 1 -0.000014557 0.000001826 -0.000002507 10 1 0.000002757 -0.000004414 0.000010848 11 1 -0.000000637 -0.000003932 -0.000005236 12 6 -0.000010874 0.000001648 0.000006713 13 6 0.000050398 -0.000025486 -0.000041508 14 1 -0.000001413 -0.000008858 0.000011878 15 1 -0.000009977 0.000001235 -0.000006613 16 1 0.000001549 0.000004334 0.000004698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109088 RMS 0.000031709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061999 RMS 0.000018918 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.20D-06 DEPred=-4.28D-06 R= 9.82D-01 SS= 1.41D+00 RLast= 3.18D-02 DXNew= 2.4000D+00 9.5327D-02 Trust test= 9.82D-01 RLast= 3.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743106 trying DSYEV. Eigenvalues --- 0.00172 0.00237 0.00279 0.01262 0.01671 Eigenvalues --- 0.02681 0.02681 0.02723 0.03949 0.04005 Eigenvalues --- 0.04656 0.05228 0.05339 0.09094 0.09652 Eigenvalues --- 0.12705 0.12844 0.15142 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16176 0.21000 0.21961 Eigenvalues --- 0.22000 0.22670 0.27175 0.27799 0.28519 Eigenvalues --- 0.36845 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37248 0.37572 Eigenvalues --- 0.53930 0.61780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.65365412D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83475 0.11309 0.04655 -0.00335 0.00895 Iteration 1 RMS(Cart)= 0.00188431 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R2 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R3 2.93039 0.00005 -0.00030 0.00043 0.00013 2.93051 R4 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R5 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R6 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R7 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R8 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R9 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R10 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R11 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R12 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R13 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R14 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R15 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 A1 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A2 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A3 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A4 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A5 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A6 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A7 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A8 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A9 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A10 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A11 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A12 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A13 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A14 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A15 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A16 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A17 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A18 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 A19 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A20 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A21 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A22 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A23 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A24 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 D1 3.13348 -0.00003 0.00034 -0.00083 -0.00050 3.13298 D2 1.09164 -0.00002 0.00041 -0.00071 -0.00029 1.09134 D3 -1.01490 0.00000 0.00055 -0.00047 0.00008 -1.01483 D4 1.09164 -0.00002 0.00041 -0.00071 -0.00029 1.09134 D5 -0.95021 0.00000 0.00049 -0.00058 -0.00009 -0.95030 D6 -3.05675 0.00002 0.00063 -0.00034 0.00028 -3.05647 D7 -1.01490 0.00000 0.00055 -0.00047 0.00008 -1.01483 D8 -3.05675 0.00002 0.00063 -0.00034 0.00028 -3.05647 D9 1.11990 0.00004 0.00076 -0.00011 0.00065 1.12055 D10 -0.02987 -0.00001 -0.00189 -0.00024 -0.00213 -0.03200 D11 3.11229 -0.00001 -0.00171 -0.00017 -0.00189 3.11040 D12 2.02498 0.00001 -0.00198 -0.00006 -0.00205 2.02294 D13 -1.11604 0.00001 -0.00180 0.00000 -0.00180 -1.11784 D14 -2.16063 -0.00002 -0.00209 -0.00043 -0.00252 -2.16315 D15 0.98153 -0.00002 -0.00190 -0.00037 -0.00227 0.97926 D16 -2.16063 -0.00002 -0.00209 -0.00043 -0.00252 -2.16315 D17 0.98153 -0.00002 -0.00190 -0.00037 -0.00227 0.97926 D18 -0.02987 -0.00001 -0.00189 -0.00024 -0.00213 -0.03200 D19 3.11229 -0.00001 -0.00171 -0.00017 -0.00189 3.11040 D20 2.02498 0.00001 -0.00198 -0.00006 -0.00205 2.02294 D21 -1.11604 0.00001 -0.00180 0.00000 -0.00180 -1.11784 D22 -3.13881 -0.00001 0.00015 -0.00024 -0.00009 -3.13890 D23 0.00566 0.00000 0.00016 -0.00011 0.00005 0.00570 D24 0.00219 -0.00001 -0.00004 -0.00030 -0.00034 0.00185 D25 -3.13653 -0.00001 -0.00003 -0.00017 -0.00021 -3.13674 D26 -3.13881 -0.00001 0.00015 -0.00024 -0.00009 -3.13890 D27 0.00566 0.00000 0.00016 -0.00011 0.00005 0.00570 D28 0.00219 -0.00001 -0.00004 -0.00030 -0.00035 0.00185 D29 -3.13653 -0.00001 -0.00003 -0.00017 -0.00021 -3.13674 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007546 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-1.707170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.743380 1.325810 0.323974 2 1 0 -4.398387 0.313259 0.142739 3 1 0 -4.348609 1.952177 -0.471821 4 6 0 -4.174894 1.834002 1.674316 5 1 0 -4.512790 2.849678 1.851387 6 1 0 -3.090613 1.858923 1.602331 7 6 0 -6.250706 1.370286 0.291700 8 6 0 -7.030373 0.340445 0.041773 9 1 0 -6.687378 2.333971 0.492165 10 1 0 -8.099853 0.429867 0.029175 11 1 0 -6.631970 -0.637290 -0.158353 12 6 0 -4.577422 0.948538 2.827127 13 6 0 -5.210524 1.356278 3.905946 14 1 0 -4.309705 -0.089545 2.725791 15 1 0 -5.470854 0.681287 4.698761 16 1 0 -5.498036 2.382844 4.041010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084954 0.000000 3 H 1.086954 1.751061 0.000000 4 C 1.550760 2.169870 2.156396 0.000000 5 H 2.169870 3.060390 2.495948 1.084954 0.000000 6 H 2.156396 2.495948 2.427623 1.086954 1.751061 7 C 1.508327 2.137892 2.130618 2.536859 2.764339 8 C 2.506177 2.634063 3.170697 3.612433 3.988631 9 H 2.196317 3.073248 2.558295 2.821352 2.615773 10 H 3.486479 3.705043 4.079247 4.481449 4.694993 11 H 2.766437 2.446036 3.466604 3.937408 4.548508 12 C 2.536859 2.764339 3.455822 1.508327 2.137892 13 C 3.612433 3.988631 4.501425 2.506177 2.634063 14 H 2.821352 2.615773 3.794056 2.196317 3.073248 15 H 4.481449 4.694993 5.441462 3.486479 3.705043 16 H 3.937408 4.548508 4.676783 2.766437 2.446036 6 7 8 9 10 6 H 0.000000 7 C 3.455822 0.000000 8 C 4.501425 1.315644 0.000000 9 H 3.794056 1.076827 2.072352 0.000000 10 H 5.441462 2.091089 1.073285 2.415586 0.000000 11 H 4.676783 2.092433 1.074589 3.042143 1.824464 12 C 2.130618 3.066943 3.760977 3.438515 4.528253 13 C 3.170697 3.760977 4.390399 3.845891 4.922988 14 H 2.558295 3.438515 3.845891 4.063969 4.680464 15 H 4.079247 4.528253 4.922988 4.680464 5.364688 16 H 3.466604 3.955896 4.744824 3.743157 5.165113 11 12 13 14 15 11 H 0.000000 12 C 3.955896 0.000000 13 C 4.744824 1.315644 0.000000 14 H 3.743157 1.076827 2.072352 0.000000 15 H 5.165113 2.091089 1.073285 2.415586 0.000000 16 H 5.295438 2.092433 1.074589 3.042143 1.824464 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 0.760637 1.074450 0.150484 2 1 0 0.918477 1.078850 1.223886 3 1 0 1.188657 1.991621 -0.245831 4 6 0 -0.760637 1.074450 -0.150484 5 1 0 -0.918477 1.078850 -1.223886 6 1 0 -1.188657 1.991621 0.245831 7 6 0 1.460156 -0.109866 -0.468485 8 6 0 2.186846 -0.985935 0.191322 9 1 0 1.334025 -0.214636 -1.532755 10 1 0 2.665333 -1.810559 -0.301614 11 1 0 2.332019 -0.917170 1.253837 12 6 0 -1.460156 -0.109866 0.468485 13 6 0 -2.186846 -0.985935 -0.191322 14 1 0 -1.334025 -0.214636 1.532755 15 1 0 -2.665333 -1.810559 0.301614 16 1 0 -2.332019 -0.917170 -1.253837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453028 2.1862302 1.7837406 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 218.7350183873 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) = -231.691667013 A.U. after 8 cycles Convg = 0.8178D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025672 0.000002635 -0.000033165 2 1 0.000001170 0.000007148 0.000010267 3 1 0.000008052 0.000005860 0.000000328 4 6 0.000019100 -0.000005528 0.000037020 5 1 -0.000003388 -0.000008125 -0.000008965 6 1 0.000005523 0.000000118 -0.000008292 7 6 0.000019418 0.000002787 0.000003800 8 6 -0.000015077 -0.000011081 -0.000000812 9 1 0.000001325 -0.000001983 0.000004751 10 1 -0.000000233 0.000000331 -0.000003770 11 1 0.000000151 -0.000001077 0.000003550 12 6 0.000004529 0.000007758 -0.000017848 13 6 -0.000010255 -0.000000073 0.000015672 14 1 -0.000004362 0.000000645 -0.000002969 15 1 0.000002997 0.000000886 0.000002150 16 1 -0.000003278 -0.000000300 -0.000001714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037020 RMS 0.000010858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018438 RMS 0.000005624 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.41D-07 DEPred=-1.71D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 7.49D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00299 0.01262 0.01709 Eigenvalues --- 0.02681 0.02681 0.02782 0.04005 0.04292 Eigenvalues --- 0.04970 0.05190 0.05340 0.08857 0.09093 Eigenvalues --- 0.12705 0.12827 0.15003 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16209 0.21031 0.21961 Eigenvalues --- 0.22000 0.22664 0.26403 0.27636 0.28519 Eigenvalues --- 0.36824 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37360 0.38090 Eigenvalues --- 0.53930 0.63380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.13048942D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97030 0.08218 -0.03730 -0.01627 0.00110 Iteration 1 RMS(Cart)= 0.00033102 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R2 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R3 2.93051 0.00002 0.00006 0.00003 0.00009 2.93060 R4 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R5 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R6 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R7 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R8 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R10 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A2 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A3 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A4 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A5 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A6 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A7 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A8 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A9 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A10 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A11 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A12 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A13 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A14 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A15 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A16 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A17 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A18 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 A19 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A20 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A21 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A22 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A24 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 D1 3.13298 0.00000 -0.00022 -0.00027 -0.00049 3.13250 D2 1.09134 0.00000 -0.00026 -0.00020 -0.00046 1.09089 D3 -1.01483 0.00000 -0.00033 -0.00021 -0.00054 -1.01536 D4 1.09134 0.00000 -0.00026 -0.00020 -0.00046 1.09089 D5 -0.95030 0.00000 -0.00030 -0.00013 -0.00042 -0.95072 D6 -3.05647 0.00000 -0.00037 -0.00014 -0.00051 -3.05697 D7 -1.01483 0.00000 -0.00033 -0.00021 -0.00054 -1.01536 D8 -3.05647 0.00000 -0.00037 -0.00014 -0.00051 -3.05697 D9 1.12055 -0.00001 -0.00044 -0.00015 -0.00059 1.11996 D10 -0.03200 0.00000 -0.00017 0.00007 -0.00010 -0.03211 D11 3.11040 -0.00001 -0.00020 0.00004 -0.00017 3.11024 D12 2.02294 0.00000 -0.00015 0.00017 0.00003 2.02296 D13 -1.11784 0.00000 -0.00018 0.00014 -0.00004 -1.11788 D14 -2.16315 0.00000 -0.00008 0.00010 0.00002 -2.16312 D15 0.97926 0.00000 -0.00011 0.00007 -0.00004 0.97922 D16 -2.16315 0.00000 -0.00008 0.00010 0.00002 -2.16312 D17 0.97926 0.00000 -0.00011 0.00007 -0.00004 0.97922 D18 -0.03200 0.00000 -0.00017 0.00007 -0.00010 -0.03211 D19 3.11040 -0.00001 -0.00020 0.00004 -0.00017 3.11024 D20 2.02294 0.00000 -0.00015 0.00017 0.00003 2.02296 D21 -1.11784 0.00000 -0.00018 0.00014 -0.00004 -1.11788 D22 -3.13890 0.00000 0.00002 0.00004 0.00006 -3.13884 D23 0.00570 0.00000 0.00001 0.00003 0.00005 0.00575 D24 0.00185 0.00000 0.00005 0.00007 0.00012 0.00197 D25 -3.13674 0.00000 0.00005 0.00007 0.00012 -3.13662 D26 -3.13890 0.00000 0.00002 0.00004 0.00006 -3.13884 D27 0.00570 0.00000 0.00001 0.00003 0.00005 0.00575 D28 0.00185 0.00000 0.00005 0.00007 0.00012 0.00197 D29 -3.13674 0.00000 0.00005 0.00007 0.00012 -3.13662 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.010039D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5508 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,5) 1.085 -DE/DX = 0.0 ! ! R6 R(4,6) 1.087 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3156 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3156 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4587 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5558 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9813 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3928 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.2864 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.0435 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.5558 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3928 -DE/DX = 0.0 ! ! A9 A(1,4,12) 112.0435 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4587 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.9813 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.2864 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.9739 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.3188 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7073 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8384 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8624 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.299 -DE/DX = 0.0 ! ! A19 A(4,12,13) 124.9739 -DE/DX = 0.0 ! ! A20 A(4,12,14) 115.3188 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7073 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8384 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8624 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.299 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.5068 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.5294 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -58.1452 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.5294 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -54.448 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -175.1226 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.1452 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -175.1226 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 64.2028 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -1.8337 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 178.213 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 115.9057 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -64.0476 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -123.9391 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 56.1076 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -123.9391 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 56.1076 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -1.8337 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 178.213 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 115.9057 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -64.0476 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.8456 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.3268 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1058 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.7218 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) -179.8456 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) 0.3268 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1058 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.7218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.743380 1.325810 0.323974 2 1 0 -4.398387 0.313259 0.142739 3 1 0 -4.348609 1.952177 -0.471821 4 6 0 -4.174894 1.834002 1.674316 5 1 0 -4.512790 2.849678 1.851387 6 1 0 -3.090613 1.858923 1.602331 7 6 0 -6.250706 1.370286 0.291700 8 6 0 -7.030373 0.340445 0.041773 9 1 0 -6.687378 2.333971 0.492165 10 1 0 -8.099853 0.429867 0.029175 11 1 0 -6.631970 -0.637290 -0.158353 12 6 0 -4.577422 0.948538 2.827127 13 6 0 -5.210524 1.356278 3.905946 14 1 0 -4.309705 -0.089545 2.725791 15 1 0 -5.470854 0.681287 4.698761 16 1 0 -5.498036 2.382844 4.041010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084954 0.000000 3 H 1.086954 1.751061 0.000000 4 C 1.550760 2.169870 2.156396 0.000000 5 H 2.169870 3.060390 2.495948 1.084954 0.000000 6 H 2.156396 2.495948 2.427623 1.086954 1.751061 7 C 1.508327 2.137892 2.130618 2.536859 2.764339 8 C 2.506177 2.634063 3.170697 3.612433 3.988631 9 H 2.196317 3.073248 2.558295 2.821352 2.615773 10 H 3.486479 3.705043 4.079247 4.481449 4.694993 11 H 2.766437 2.446036 3.466604 3.937408 4.548508 12 C 2.536859 2.764339 3.455822 1.508327 2.137892 13 C 3.612433 3.988631 4.501425 2.506177 2.634063 14 H 2.821352 2.615773 3.794056 2.196317 3.073248 15 H 4.481449 4.694993 5.441462 3.486479 3.705043 16 H 3.937408 4.548508 4.676783 2.766437 2.446036 6 7 8 9 10 6 H 0.000000 7 C 3.455822 0.000000 8 C 4.501425 1.315644 0.000000 9 H 3.794056 1.076827 2.072352 0.000000 10 H 5.441462 2.091089 1.073285 2.415586 0.000000 11 H 4.676783 2.092433 1.074589 3.042143 1.824464 12 C 2.130618 3.066943 3.760977 3.438515 4.528253 13 C 3.170697 3.760977 4.390399 3.845891 4.922988 14 H 2.558295 3.438515 3.845891 4.063969 4.680464 15 H 4.079247 4.528253 4.922988 4.680464 5.364688 16 H 3.466604 3.955896 4.744824 3.743157 5.165113 11 12 13 14 15 11 H 0.000000 12 C 3.955896 0.000000 13 C 4.744824 1.315644 0.000000 14 H 3.743157 1.076827 2.072352 0.000000 15 H 5.165113 2.091089 1.073285 2.415586 0.000000 16 H 5.295438 2.092433 1.074589 3.042143 1.824464 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 0.760637 1.074450 0.150484 2 1 0 0.918477 1.078850 1.223886 3 1 0 1.188657 1.991621 -0.245831 4 6 0 -0.760637 1.074450 -0.150484 5 1 0 -0.918477 1.078850 -1.223886 6 1 0 -1.188657 1.991621 0.245831 7 6 0 1.460156 -0.109866 -0.468485 8 6 0 2.186846 -0.985935 0.191322 9 1 0 1.334025 -0.214636 -1.532755 10 1 0 2.665333 -1.810559 -0.301614 11 1 0 2.332019 -0.917170 1.253837 12 6 0 -1.460156 -0.109866 0.468485 13 6 0 -2.186846 -0.985935 -0.191322 14 1 0 -1.334025 -0.214636 1.532755 15 1 0 -2.665333 -1.810559 0.301614 16 1 0 -2.332019 -0.917170 -1.253837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453028 2.1862302 1.7837406 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59898 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19675 0.28443 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33117 0.35712 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44020 0.50066 0.52802 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84681 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01703 1.02382 1.05187 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12181 1.12278 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23011 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40326 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48697 1.62140 1.62822 1.65849 Alpha virt. eigenvalues -- 1.72963 1.76962 1.97848 2.18675 2.25570 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458647 0.391224 0.387698 0.248406 -0.041192 -0.045026 2 H 0.391224 0.500997 -0.023227 -0.041192 0.002907 -0.001292 3 H 0.387698 -0.023227 0.503828 -0.045026 -0.001292 -0.001411 4 C 0.248406 -0.041192 -0.045026 5.458647 0.391224 0.387698 5 H -0.041192 0.002907 -0.001292 0.391224 0.500997 -0.023227 6 H -0.045026 -0.001292 -0.001411 0.387698 -0.023227 0.503828 7 C 0.267084 -0.050525 -0.048825 -0.090300 -0.001260 0.003923 8 C -0.078352 0.001955 0.000533 0.000849 0.000081 -0.000049 9 H -0.041260 0.002267 -0.000154 -0.000404 0.001946 -0.000024 10 H 0.002631 0.000056 -0.000064 -0.000071 0.000001 0.000001 11 H -0.001965 0.002358 0.000080 0.000001 0.000004 0.000000 12 C -0.090300 -0.001260 0.003923 0.267084 -0.050525 -0.048825 13 C 0.000849 0.000081 -0.000049 -0.078352 0.001955 0.000533 14 H -0.000404 0.001946 -0.000024 -0.041260 0.002267 -0.000154 15 H -0.000071 0.000001 0.000001 0.002631 0.000056 -0.000064 16 H 0.000001 0.000004 0.000000 -0.001965 0.002358 0.000080 7 8 9 10 11 12 1 C 0.267084 -0.078352 -0.041260 0.002631 -0.001965 -0.090300 2 H -0.050525 0.001955 0.002267 0.000056 0.002358 -0.001260 3 H -0.048825 0.000533 -0.000154 -0.000064 0.000080 0.003923 4 C -0.090300 0.000849 -0.000404 -0.000071 0.000001 0.267084 5 H -0.001260 0.000081 0.001946 0.000001 0.000004 -0.050525 6 H 0.003923 -0.000049 -0.000024 0.000001 0.000000 -0.048825 7 C 5.266743 0.549008 0.398151 -0.051147 -0.055068 0.001770 8 C 0.549008 5.187656 -0.040203 0.396373 0.399980 0.000695 9 H 0.398151 -0.040203 0.461019 -0.002165 0.002328 0.000186 10 H -0.051147 0.396373 -0.002165 0.467190 -0.021818 0.000006 11 H -0.055068 0.399980 0.002328 -0.021818 0.471999 0.000027 12 C 0.001770 0.000695 0.000186 0.000006 0.000027 5.266743 13 C 0.000695 -0.000064 0.000059 0.000004 0.000000 0.549008 14 H 0.000186 0.000059 0.000019 0.000001 0.000028 0.398151 15 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.051147 16 H 0.000027 0.000000 0.000028 0.000000 0.000000 -0.055068 13 14 15 16 1 C 0.000849 -0.000404 -0.000071 0.000001 2 H 0.000081 0.001946 0.000001 0.000004 3 H -0.000049 -0.000024 0.000001 0.000000 4 C -0.078352 -0.041260 0.002631 -0.001965 5 H 0.001955 0.002267 0.000056 0.002358 6 H 0.000533 -0.000154 -0.000064 0.000080 7 C 0.000695 0.000186 0.000006 0.000027 8 C -0.000064 0.000059 0.000004 0.000000 9 H 0.000059 0.000019 0.000001 0.000028 10 H 0.000004 0.000001 0.000000 0.000000 11 H 0.000000 0.000028 0.000000 0.000000 12 C 0.549008 0.398151 -0.051147 -0.055068 13 C 5.187656 -0.040203 0.396373 0.399980 14 H -0.040203 0.461019 -0.002165 0.002328 15 H 0.396373 -0.002165 0.467190 -0.021818 16 H 0.399980 0.002328 -0.021818 0.471999 Mulliken atomic charges: 1 1 C -0.457970 2 H 0.213699 3 H 0.224010 4 C -0.457970 5 H 0.213699 6 H 0.224010 7 C -0.190466 8 C -0.418525 9 H 0.218206 10 H 0.209002 11 H 0.202046 12 C -0.190466 13 C -0.418525 14 H 0.218206 15 H 0.209002 16 H 0.202046 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020262 4 C -0.020262 7 C 0.027740 8 C -0.007477 12 C 0.027740 13 C -0.007477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7337 YY= -38.3918 ZZ= -36.3672 XY= 0.0000 XZ= 0.6179 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9028 YY= 0.4391 ZZ= 2.4637 XY= 0.0000 XZ= 0.6179 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2401 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2195 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8679 YYZ= 0.0000 XYZ= 0.3092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2746 YYYY= -250.2678 ZZZZ= -92.9494 XXXY= 0.0000 XXXZ= 8.4342 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2451 ZZZY= 0.0000 XXYY= -136.6757 XXZZ= -121.0388 YYZZ= -59.6673 XXYZ= 0.0000 YYXZ= -3.8693 ZZXY= 0.0000 N-N= 2.187350183873D+02 E-N=-9.757211339185D+02 KE= 2.312793724285D+02 1|1|UNPC-CHWS-109|FOpt|RHF|3-21G|C6H10|LKB110|01-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||gauche_opt1_321G||0,1|C,-4.743379567,1.325809 8461,0.3239740354|H,-4.3983869456,0.3132586023,0.1427392915|H,-4.34860 91952,1.9521771854,-0.4718207288|C,-4.174893896,1.8340022205,1.6743156 319|H,-4.5127904915,2.849678138,1.8513870401|H,-3.0906125076,1.8589225 5,1.6023305976|C,-6.2507055081,1.370286369,0.2917000512|C,-7.030373388 9,0.3404449133,0.0417727339|H,-6.6873779848,2.3339708169,0.4921647536| H,-8.0998528341,0.4298665934,0.0291749844|H,-6.6319700823,-0.637290279 ,-0.1583532701|C,-4.577422492,0.9485377491,2.8271272658|C,-5.210524053 3,1.3562783853,3.9059456375|H,-4.3097050819,-0.0895446059,2.7257908143 |H,-5.4708540134,0.6812866214,4.6987606566|H,-5.4980362082,2.382843544 2,4.0410102653||Version=EM64W-G09RevC.01|State=1-A|HF=-231.691667|RMSD =8.178e-009|RMSF=1.086e-005|Dipole=0.1207082,0.0531528,-0.0708212|Quad rupole=-0.1125524,1.6787385,-1.5661861,-0.5390293,-1.1527945,0.096195| PG=C01 [X(C6H10)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 12:33:42 2013.