Entering Link 1 = C:\G09W\l1.exe PID= 3440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Feb-2010 ****************************************** %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope\pi_test2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.40083 -0.64774 -0.80893 H 0.13809 -1.45199 -1.28893 C 0.38518 0.71206 -0.76115 H -0.16131 1.55307 -1.16322 H 1.36527 0.67121 -1.21435 C -0.38518 -0.71206 0.76115 H 0.16131 -1.55307 1.16322 C 0.40083 0.64774 0.80893 H -0.13809 1.45199 1.28893 H 1.38957 0.57221 1.23821 C -1.80997 -0.54009 -1.42074 H -2.06545 -1.46565 -1.89294 H -1.82474 0.24637 -2.14611 C -1.78197 -0.65384 1.40703 H -2.02993 -1.61446 1.80781 H -1.78121 0.07145 2.19371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0806 estimate D2E/DX2 ! ! R2 R(1,3) 1.5714 estimate D2E/DX2 ! ! R3 R(1,6) 1.5715 estimate D2E/DX2 ! ! R4 R(1,11) 1.54 estimate D2E/DX2 ! ! R5 R(3,4) 1.0806 estimate D2E/DX2 ! ! R6 R(3,5) 1.0806 estimate D2E/DX2 ! ! R7 R(3,8) 1.5715 estimate D2E/DX2 ! ! R8 R(6,7) 1.0806 estimate D2E/DX2 ! ! R9 R(6,8) 1.5714 estimate D2E/DX2 ! ! R10 R(6,14) 1.54 estimate D2E/DX2 ! ! R11 R(8,9) 1.0806 estimate D2E/DX2 ! ! R12 R(8,10) 1.0806 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 2.8302 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.0862 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.1035 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.3845 estimate D2E/DX2 ! ! A4 A(3,1,6) 90.0033 estimate D2E/DX2 ! ! A5 A(3,1,11) 114.1603 estimate D2E/DX2 ! ! A6 A(6,1,11) 114.136 estimate D2E/DX2 ! ! A7 A(1,3,4) 114.157 estimate D2E/DX2 ! ! A8 A(1,3,5) 114.0934 estimate D2E/DX2 ! ! A9 A(1,3,8) 89.9967 estimate D2E/DX2 ! ! A10 A(4,3,5) 109.3954 estimate D2E/DX2 ! ! A11 A(4,3,8) 114.1203 estimate D2E/DX2 ! ! A12 A(5,3,8) 114.1076 estimate D2E/DX2 ! ! A13 A(1,6,7) 114.1203 estimate D2E/DX2 ! ! A14 A(1,6,8) 89.9967 estimate D2E/DX2 ! ! A15 A(1,6,14) 114.1076 estimate D2E/DX2 ! ! A16 A(7,6,8) 114.157 estimate D2E/DX2 ! ! A17 A(7,6,14) 109.3954 estimate D2E/DX2 ! ! A18 A(8,6,14) 114.0934 estimate D2E/DX2 ! ! A19 A(3,8,6) 90.0033 estimate D2E/DX2 ! ! A20 A(3,8,9) 114.1035 estimate D2E/DX2 ! ! A21 A(3,8,10) 114.136 estimate D2E/DX2 ! ! A22 A(6,8,9) 114.0862 estimate D2E/DX2 ! ! A23 A(6,8,10) 114.1603 estimate D2E/DX2 ! ! A24 A(9,8,10) 109.3845 estimate D2E/DX2 ! ! A25 A(1,11,12) 109.4712 estimate D2E/DX2 ! ! A26 A(1,11,13) 109.4712 estimate D2E/DX2 ! ! A27 A(1,11,14) 65.8703 estimate D2E/DX2 ! ! A28 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A29 A(12,11,14) 114.1121 estimate D2E/DX2 ! ! A30 A(13,11,14) 134.9919 estimate D2E/DX2 ! ! A31 A(6,14,11) 65.8861 estimate D2E/DX2 ! ! A32 A(6,14,15) 109.4712 estimate D2E/DX2 ! ! A33 A(6,14,16) 109.4712 estimate D2E/DX2 ! ! A34 A(11,14,15) 114.0808 estimate D2E/DX2 ! ! A35 A(11,14,16) 135.0195 estimate D2E/DX2 ! ! A36 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 126.8197 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0028 estimate D2E/DX2 ! ! D3 D(2,1,3,8) -116.5745 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -116.6058 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 116.5773 estimate D2E/DX2 ! ! D6 D(6,1,3,8) 0.0 estimate D2E/DX2 ! ! D7 D(11,1,3,4) 0.0216 estimate D2E/DX2 ! ! D8 D(11,1,3,5) -126.7953 estimate D2E/DX2 ! ! D9 D(11,1,3,8) 116.6274 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -0.0796 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 116.559 estimate D2E/DX2 ! ! D12 D(2,1,6,14) -126.8764 estimate D2E/DX2 ! ! D13 D(3,1,6,7) -116.6386 estimate D2E/DX2 ! ! D14 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D15 D(3,1,6,14) 116.5647 estimate D2E/DX2 ! ! D16 D(11,1,6,7) 126.7123 estimate D2E/DX2 ! ! D17 D(11,1,6,8) -116.6491 estimate D2E/DX2 ! ! D18 D(11,1,6,14) -0.0845 estimate D2E/DX2 ! ! D19 D(2,1,11,12) 20.8017 estimate D2E/DX2 ! ! D20 D(2,1,11,13) -99.1983 estimate D2E/DX2 ! ! D21 D(2,1,11,14) 129.2481 estimate D2E/DX2 ! ! D22 D(3,1,11,12) 150.0 estimate D2E/DX2 ! ! D23 D(3,1,11,13) 30.0 estimate D2E/DX2 ! ! D24 D(3,1,11,14) -101.5535 estimate D2E/DX2 ! ! D25 D(6,1,11,12) -108.4005 estimate D2E/DX2 ! ! D26 D(6,1,11,13) 131.5995 estimate D2E/DX2 ! ! D27 D(6,1,11,14) 0.046 estimate D2E/DX2 ! ! D28 D(1,3,8,6) 0.0 estimate D2E/DX2 ! ! D29 D(1,3,8,9) -116.559 estimate D2E/DX2 ! ! D30 D(1,3,8,10) 116.6491 estimate D2E/DX2 ! ! D31 D(4,3,8,6) 116.6386 estimate D2E/DX2 ! ! D32 D(4,3,8,9) 0.0796 estimate D2E/DX2 ! ! D33 D(4,3,8,10) -126.7123 estimate D2E/DX2 ! ! D34 D(5,3,8,6) -116.5647 estimate D2E/DX2 ! ! D35 D(5,3,8,9) 126.8764 estimate D2E/DX2 ! ! D36 D(5,3,8,10) 0.0845 estimate D2E/DX2 ! ! D37 D(1,6,8,3) 0.0 estimate D2E/DX2 ! ! D38 D(1,6,8,9) 116.5745 estimate D2E/DX2 ! ! D39 D(1,6,8,10) -116.6274 estimate D2E/DX2 ! ! D40 D(7,6,8,3) 116.6058 estimate D2E/DX2 ! ! D41 D(7,6,8,9) -126.8197 estimate D2E/DX2 ! ! D42 D(7,6,8,10) -0.0216 estimate D2E/DX2 ! ! D43 D(14,6,8,3) -116.5773 estimate D2E/DX2 ! ! D44 D(14,6,8,9) -0.0028 estimate D2E/DX2 ! ! D45 D(14,6,8,10) 126.7953 estimate D2E/DX2 ! ! D46 D(1,6,14,11) 0.046 estimate D2E/DX2 ! ! D47 D(1,6,14,15) 108.4609 estimate D2E/DX2 ! ! D48 D(1,6,14,16) -131.5391 estimate D2E/DX2 ! ! D49 D(7,6,14,11) -129.1652 estimate D2E/DX2 ! ! D50 D(7,6,14,15) -20.7502 estimate D2E/DX2 ! ! D51 D(7,6,14,16) 99.2498 estimate D2E/DX2 ! ! D52 D(8,6,14,11) 101.5851 estimate D2E/DX2 ! ! D53 D(8,6,14,15) -150.0 estimate D2E/DX2 ! ! D54 D(8,6,14,16) -30.0 estimate D2E/DX2 ! ! D55 D(1,11,14,6) -0.0469 estimate D2E/DX2 ! ! D56 D(1,11,14,15) -101.582 estimate D2E/DX2 ! ! D57 D(1,11,14,16) 93.8943 estimate D2E/DX2 ! ! D58 D(12,11,14,6) 101.471 estimate D2E/DX2 ! ! D59 D(12,11,14,15) -0.0642 estimate D2E/DX2 ! ! D60 D(12,11,14,16) -164.5878 estimate D2E/DX2 ! ! D61 D(13,11,14,6) -93.9833 estimate D2E/DX2 ! ! D62 D(13,11,14,15) 164.4816 estimate D2E/DX2 ! ! D63 D(13,11,14,16) -0.0421 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400828 -0.647744 -0.808927 2 1 0 0.138087 -1.451987 -1.288926 3 6 0 0.385176 0.712060 -0.761151 4 1 0 -0.161311 1.553072 -1.163220 5 1 0 1.365266 0.671206 -1.214346 6 6 0 -0.385176 -0.712060 0.761151 7 1 0 0.161311 -1.553072 1.163220 8 6 0 0.400828 0.647744 0.808927 9 1 0 -0.138087 1.451987 1.288926 10 1 0 1.389566 0.572209 1.238211 11 6 0 -1.809974 -0.540091 -1.420741 12 1 0 -2.065455 -1.465651 -1.892937 13 1 0 -1.824744 0.246374 -2.146106 14 6 0 -1.781975 -0.653836 1.407033 15 1 0 -2.029930 -1.614459 1.807808 16 1 0 -1.781214 0.071448 2.193711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080571 0.000000 3 C 1.571353 2.241137 0.000000 4 H 2.241983 3.022552 1.080560 0.000000 5 H 2.241223 2.453462 1.080570 1.763729 0.000000 6 C 1.571473 2.241454 2.222377 2.980628 2.979943 7 H 2.241647 2.454339 2.980628 3.894168 3.471274 8 C 2.222250 2.979747 1.571473 2.241647 2.241501 9 H 2.979747 3.892898 2.241454 2.454339 3.022592 10 H 2.980700 3.471310 2.241831 3.022282 2.454675 11 C 1.540000 2.154964 2.611824 2.676890 3.404701 12 H 2.148263 2.284866 3.468278 3.642930 4.098352 13 H 2.148263 2.733476 2.649285 2.332495 3.350347 14 C 2.611146 3.404685 3.356075 3.755422 4.304938 15 H 3.230451 3.783710 4.224332 4.727791 5.087734 16 H 3.382091 4.258325 3.719521 4.011020 4.677061 6 7 8 9 10 6 C 0.000000 7 H 1.080560 0.000000 8 C 1.571353 2.241983 0.000000 9 H 2.241137 3.022552 1.080571 0.000000 10 H 2.242018 2.455820 1.080553 1.763606 0.000000 11 C 2.611566 3.404255 3.357085 3.755779 4.306309 12 H 3.230390 3.782357 4.224814 4.727749 5.088628 13 H 3.382764 4.258411 3.721087 4.012202 4.678842 14 C 1.540000 2.155094 2.610837 2.674099 3.404462 15 H 2.148263 2.284907 3.467552 3.640247 4.098648 16 H 2.148263 2.733931 2.647839 2.329031 3.349267 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.830200 3.410162 3.665652 0.000000 15 H 3.409718 3.703906 4.374727 1.070000 0.000000 16 H 3.665934 4.375403 4.343559 1.070000 1.747303 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 0.786250 -0.116576 0.510484 2 1 0 1.228024 -0.117468 1.496623 3 6 0 0.781134 1.290671 -0.188646 4 1 0 1.222217 1.295988 -1.175068 5 1 0 1.220053 2.079731 0.404958 6 6 0 -0.785213 -0.122013 0.511243 7 1 0 -1.226295 -0.127330 1.497665 8 6 0 -0.790329 1.285233 -0.187887 9 1 0 -1.232103 1.286126 -1.174026 10 1 0 -1.234610 2.071925 0.404841 11 6 0 1.419437 -1.237765 -0.334270 12 1 0 1.858719 -1.967515 0.313339 13 1 0 2.174757 -0.823116 -0.968666 14 6 0 -1.410748 -1.246561 -0.334746 15 1 0 -1.845166 -1.979930 0.312054 16 1 0 -2.168782 -0.836348 -0.968789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2825538 4.1182554 2.5051493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2210414731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.461558472 A.U. after 13 cycles Convg = 0.9067D-08 -V/T = 2.0020 ********************************************************************** 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 -- -11.19977 -11.19935 -11.16966 -11.16925 -11.15784 Alpha occ. eigenvalues -- -11.15755 -1.12893 -0.97602 -0.95901 -0.84048 Alpha occ. eigenvalues -- -0.83529 -0.70737 -0.66610 -0.60682 -0.58353 Alpha occ. eigenvalues -- -0.58147 -0.54263 -0.51709 -0.46605 -0.45127 Alpha occ. eigenvalues -- -0.42635 -0.41362 -0.24358 Alpha virt. eigenvalues -- 0.02031 0.24854 0.27626 0.29431 0.30730 Alpha virt. eigenvalues -- 0.33544 0.34095 0.34264 0.35930 0.38786 Alpha virt. eigenvalues -- 0.40457 0.41340 0.42669 0.44697 0.48687 Alpha virt. eigenvalues -- 0.54539 0.60475 0.84848 0.93268 0.97788 Alpha virt. eigenvalues -- 0.98242 1.00048 1.00559 1.03543 1.05942 Alpha virt. eigenvalues -- 1.06331 1.07686 1.08048 1.12689 1.14421 Alpha virt. eigenvalues -- 1.18701 1.22349 1.23433 1.30973 1.34980 Alpha virt. eigenvalues -- 1.35677 1.35854 1.37216 1.38578 1.39939 Alpha virt. eigenvalues -- 1.40692 1.41673 1.46057 1.47668 1.78758 Alpha virt. eigenvalues -- 1.91746 2.01196 2.22546 2.36737 2.38598 Alpha virt. eigenvalues -- 3.02996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.730825 0.375810 0.229674 -0.039904 -0.037753 0.249451 2 H 0.375810 0.501411 -0.028666 0.001406 -0.002106 -0.037245 3 C 0.229674 -0.028666 5.520242 0.386744 0.384528 -0.214279 4 H -0.039904 0.001406 0.386744 0.486135 -0.019607 0.008930 5 H -0.037753 -0.002106 0.384528 -0.019607 0.490698 0.008452 6 C 0.249451 -0.037245 -0.214279 0.008930 0.008452 5.731331 7 H -0.037181 0.002146 0.008714 -0.000078 -0.000313 0.375913 8 C -0.214283 0.008733 0.240902 -0.035619 -0.035750 0.229575 9 H 0.008941 -0.000078 -0.035667 -0.002511 0.001316 -0.040022 10 H 0.008447 -0.000313 -0.035683 0.001311 -0.002825 -0.037655 11 C 0.210449 -0.038437 -0.067859 -0.002158 0.001795 -0.095004 12 H -0.054249 -0.002437 0.003582 0.000085 -0.000075 0.001500 13 H -0.058178 0.002298 -0.004842 0.002590 0.000107 0.003811 14 C -0.095152 0.003617 0.016756 -0.000223 -0.000109 0.210288 15 H 0.001505 -0.000041 -0.000278 0.000005 0.000002 -0.054241 16 H 0.003816 -0.000054 -0.000275 0.000011 0.000002 -0.058195 7 8 9 10 11 12 1 C -0.037181 -0.214283 0.008941 0.008447 0.210449 -0.054249 2 H 0.002146 0.008733 -0.000078 -0.000313 -0.038437 -0.002437 3 C 0.008714 0.240902 -0.035667 -0.035683 -0.067859 0.003582 4 H -0.000078 -0.035619 -0.002511 0.001311 -0.002158 0.000085 5 H -0.000313 -0.035750 0.001316 -0.002825 0.001795 -0.000075 6 C 0.375913 0.229575 -0.040022 -0.037655 -0.095004 0.001500 7 H 0.501060 -0.028546 0.001405 -0.002092 0.003606 -0.000041 8 C -0.028546 5.520390 0.386735 0.384550 0.016726 -0.000278 9 H 0.001405 0.386735 0.486287 -0.019621 -0.000223 0.000005 10 H -0.002092 0.384550 -0.019621 0.490577 -0.000109 0.000002 11 C 0.003606 0.016726 -0.000223 -0.000109 5.453051 0.371083 12 H -0.000041 -0.000278 0.000005 0.000002 0.371083 0.513599 13 H -0.000054 -0.000276 0.000011 0.000002 0.371569 -0.038234 14 C -0.038365 -0.068078 -0.002187 0.001796 0.140708 -0.000525 15 H -0.002441 0.003590 0.000087 -0.000075 -0.000527 -0.000051 16 H 0.002298 -0.004854 0.002604 0.000107 -0.000570 0.000000 13 14 15 16 1 C -0.058178 -0.095152 0.001505 0.003816 2 H 0.002298 0.003617 -0.000041 -0.000054 3 C -0.004842 0.016756 -0.000278 -0.000275 4 H 0.002590 -0.000223 0.000005 0.000011 5 H 0.000107 -0.000109 0.000002 0.000002 6 C 0.003811 0.210288 -0.054241 -0.058195 7 H -0.000054 -0.038365 -0.002441 0.002298 8 C -0.000276 -0.068078 0.003590 -0.004854 9 H 0.000011 -0.002187 0.000087 0.002604 10 H 0.000002 0.001796 -0.000075 0.000107 11 C 0.371569 0.140708 -0.000527 -0.000570 12 H -0.038234 -0.000525 -0.000051 0.000000 13 H 0.516254 -0.000570 0.000000 0.000001 14 C -0.000570 5.453346 0.371083 0.371565 15 H 0.000000 0.371083 0.513610 -0.038230 16 H 0.000001 0.371565 -0.038230 0.516279 Mulliken atomic charges: 1 1 C -0.282217 2 H 0.213959 3 C -0.403592 4 H 0.212883 5 H 0.211637 6 C -0.282610 7 H 0.213970 8 C -0.403518 9 H 0.212917 10 H 0.211579 11 C -0.364101 12 H 0.206034 13 H 0.205512 14 C -0.363950 15 H 0.206004 16 H 0.205494 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068259 3 C 0.020928 6 C -0.068641 8 C 0.020978 11 C 0.047445 14 C 0.047548 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 581.1618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0022 Y= 0.7099 Z= 0.9657 Tot= 1.1986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5443 YY= -41.6017 ZZ= -39.4779 XY= 0.0202 XZ= 0.0075 YZ= -2.0141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3303 YY= -2.7270 ZZ= -0.6033 XY= 0.0202 XZ= 0.0075 YZ= -2.0141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0440 YYY= 5.8041 ZZZ= 2.3188 XYY= -0.0470 XXY= -4.0222 XXZ= -0.9874 XZZ= -0.0075 YZZ= 2.6277 YYZ= 5.6783 XYZ= -0.0226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.2301 YYYY= -352.5623 ZZZZ= -106.6525 XXXY= -0.0333 XXXZ= 0.0305 YYYX= 0.1183 YYYZ= -6.6654 ZZZX= 0.0125 ZZZY= -5.8340 XXYY= -109.3559 XXZZ= -72.0072 YYZZ= -77.3495 XXYZ= -2.6075 YYXZ= 0.0048 ZZXY= 0.0353 N-N= 2.312210414731D+02 E-N=-1.000364035813D+03 KE= 2.309968475252D+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 0.001523862 0.005743426 0.019539551 2 1 0.006539107 -0.000962929 -0.003282775 3 6 0.003035389 -0.002429859 0.003718922 4 1 -0.001237924 -0.000554465 -0.000014204 5 1 0.000612212 0.000197306 0.000250774 6 6 0.001099995 0.007415769 -0.019112255 7 1 0.006621939 -0.001188040 0.003072975 8 6 0.002935792 -0.002069685 -0.003906464 9 1 -0.001188881 -0.000511711 -0.000025775 10 1 0.000616011 0.000153459 -0.000261702 11 6 0.032149846 -0.012129738 0.045296337 12 1 -0.023049683 -0.007317983 0.008323421 13 1 -0.018776763 0.014315515 0.003510243 14 6 0.031166015 -0.008608027 -0.046713359 15 1 -0.023210452 -0.006612456 -0.008411140 16 1 -0.018836462 0.014559417 -0.001984547 ------------------------------------------------------------------- Cartesian Forces: Max 0.046713359 RMS 0.014373916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052870122 RMS 0.007056733 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00231 0.01320 0.01758 0.01977 0.02036 Eigenvalues --- 0.02222 0.02882 0.02982 0.03476 0.03935 Eigenvalues --- 0.04733 0.04870 0.04871 0.04910 0.05717 Eigenvalues --- 0.06106 0.06145 0.06327 0.06683 0.07405 Eigenvalues --- 0.08076 0.08451 0.08682 0.09346 0.09785 Eigenvalues --- 0.17031 0.19006 0.24121 0.25021 0.25913 Eigenvalues --- 0.27187 0.27970 0.35925 0.35925 0.35926 Eigenvalues --- 0.35927 0.35927 0.35928 0.37230 0.37230 Eigenvalues --- 0.37230 0.372301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.61689634D-02 EMin= 2.30823111D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.03283868 RMS(Int)= 0.00065570 Iteration 2 RMS(Cart)= 0.00052345 RMS(Int)= 0.00035313 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00035313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04198 0.00544 0.00000 0.00501 0.00501 2.04699 R2 2.96943 -0.00108 0.00000 -0.00131 -0.00131 2.96811 R3 2.96965 -0.01985 0.00000 -0.03859 -0.03832 2.93133 R4 2.91018 0.00742 0.00000 0.00285 0.00300 2.91318 R5 2.04196 0.00020 0.00000 0.00018 0.00018 2.04215 R6 2.04198 0.00044 0.00000 0.00041 0.00041 2.04239 R7 2.96965 -0.00469 0.00000 -0.00566 -0.00553 2.96412 R8 2.04196 0.00542 0.00000 0.00499 0.00499 2.04695 R9 2.96943 -0.00105 0.00000 -0.00127 -0.00128 2.96815 R10 2.91018 0.00749 0.00000 0.00294 0.00309 2.91327 R11 2.04198 0.00020 0.00000 0.00018 0.00018 2.04217 R12 2.04195 0.00045 0.00000 0.00041 0.00041 2.04236 R13 2.02201 0.00816 0.00000 0.00729 0.00729 2.02929 R14 2.02201 0.00840 0.00000 0.00750 0.00750 2.02951 R15 5.34830 -0.05287 0.00000 -0.19947 -0.19986 5.14844 R16 2.02201 0.00816 0.00000 0.00729 0.00729 2.02930 R17 2.02201 0.00840 0.00000 0.00750 0.00750 2.02950 A1 1.99118 -0.00390 0.00000 -0.00776 -0.00783 1.98335 A2 1.99148 0.00156 0.00000 0.00749 0.00756 1.99904 A3 1.90912 0.00397 0.00000 0.01386 0.01381 1.92293 A4 1.57085 0.00256 0.00000 0.00555 0.00553 1.57638 A5 1.99247 0.00240 0.00000 0.00852 0.00855 2.00103 A6 1.99205 -0.00737 0.00000 -0.03074 -0.03065 1.96140 A7 1.99242 -0.00012 0.00000 -0.00202 -0.00206 1.99036 A8 1.99131 0.00128 0.00000 0.00342 0.00342 1.99473 A9 1.57074 -0.00255 0.00000 -0.00553 -0.00551 1.56523 A10 1.90931 -0.00018 0.00000 0.00111 0.00113 1.91044 A11 1.99177 -0.00115 0.00000 -0.00432 -0.00434 1.98743 A12 1.99155 0.00251 0.00000 0.00647 0.00646 1.99801 A13 1.99177 0.00156 0.00000 0.00747 0.00754 1.99931 A14 1.57074 0.00255 0.00000 0.00554 0.00552 1.57626 A15 1.99155 -0.00736 0.00000 -0.03072 -0.03063 1.96092 A16 1.99242 -0.00391 0.00000 -0.00783 -0.00791 1.98450 A17 1.90931 0.00395 0.00000 0.01381 0.01376 1.92306 A18 1.99131 0.00243 0.00000 0.00864 0.00867 1.99998 A19 1.57085 -0.00256 0.00000 -0.00556 -0.00554 1.56532 A20 1.99148 -0.00117 0.00000 -0.00436 -0.00438 1.98711 A21 1.99205 0.00251 0.00000 0.00646 0.00644 1.99849 A22 1.99118 -0.00010 0.00000 -0.00193 -0.00196 1.98922 A23 1.99247 0.00127 0.00000 0.00337 0.00337 1.99584 A24 1.90912 -0.00018 0.00000 0.00114 0.00115 1.91027 A25 1.91063 0.00548 0.00000 0.02715 0.02768 1.93831 A26 1.91063 -0.00099 0.00000 0.00982 0.01053 1.92117 A27 1.14965 0.00738 0.00000 0.03075 0.03066 1.18031 A28 1.91063 0.00604 0.00000 0.01599 0.01436 1.92499 A29 1.99163 -0.00498 0.00000 -0.01880 -0.02000 1.97163 A30 2.35605 -0.00466 0.00000 -0.01635 -0.01747 2.33858 A31 1.14993 0.00735 0.00000 0.03071 0.03062 1.18055 A32 1.91063 0.00551 0.00000 0.02721 0.02774 1.93837 A33 1.91063 -0.00099 0.00000 0.00979 0.01050 1.92113 A34 1.99108 -0.00496 0.00000 -0.01875 -0.01995 1.97113 A35 2.35654 -0.00468 0.00000 -0.01641 -0.01753 2.33901 A36 1.91063 0.00603 0.00000 0.01598 0.01435 1.92498 D1 2.21342 0.00045 0.00000 -0.00133 -0.00135 2.21208 D2 0.00005 -0.00033 0.00000 -0.00416 -0.00417 -0.00412 D3 -2.03461 -0.00215 0.00000 -0.00939 -0.00939 -2.04400 D4 -2.03515 0.00260 0.00000 0.00808 0.00806 -2.02709 D5 2.03466 0.00182 0.00000 0.00525 0.00524 2.03990 D6 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 D7 0.00038 -0.00382 0.00000 -0.02161 -0.02159 -0.02121 D8 -2.21300 -0.00460 0.00000 -0.02444 -0.02441 -2.23740 D9 2.03553 -0.00641 0.00000 -0.02968 -0.02963 2.00590 D10 -0.00139 0.00001 0.00000 0.00007 0.00007 -0.00132 D11 2.03434 -0.00274 0.00000 -0.00424 -0.00428 2.03006 D12 -2.21441 -0.00039 0.00000 0.00132 0.00130 -2.21311 D13 -2.03573 0.00275 0.00000 0.00429 0.00433 -2.03140 D14 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 D15 2.03444 0.00234 0.00000 0.00554 0.00556 2.04000 D16 2.21155 0.00044 0.00000 -0.00111 -0.00109 2.21046 D17 -2.03591 -0.00231 0.00000 -0.00541 -0.00543 -2.04134 D18 -0.00147 0.00004 0.00000 0.00015 0.00015 -0.00133 D19 0.36306 0.00539 0.00000 0.02078 0.02088 0.38394 D20 -1.73134 -0.00476 0.00000 -0.02144 -0.02168 -1.75302 D21 2.25581 -0.00048 0.00000 -0.00300 -0.00302 2.25279 D22 2.61799 0.00545 0.00000 0.02915 0.02943 2.64742 D23 0.52360 -0.00470 0.00000 -0.01307 -0.01314 0.51046 D24 -1.77244 -0.00042 0.00000 0.00537 0.00553 -1.76691 D25 -1.89195 0.00585 0.00000 0.02373 0.02385 -1.86810 D26 2.29684 -0.00429 0.00000 -0.01849 -0.01872 2.27813 D27 0.00080 -0.00001 0.00000 -0.00005 -0.00005 0.00075 D28 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 D29 -2.03434 0.00165 0.00000 0.00589 0.00587 -2.02847 D30 2.03591 0.00070 0.00000 0.00242 0.00241 2.03832 D31 2.03573 -0.00168 0.00000 -0.00602 -0.00600 2.02973 D32 0.00139 -0.00002 0.00000 -0.00011 -0.00011 0.00128 D33 -2.21155 -0.00097 0.00000 -0.00359 -0.00357 -2.21512 D34 -2.03444 -0.00072 0.00000 -0.00253 -0.00252 -2.03695 D35 2.21441 0.00093 0.00000 0.00338 0.00337 2.21778 D36 0.00147 -0.00002 0.00000 -0.00009 -0.00009 0.00138 D37 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 D38 2.03461 -0.00260 0.00000 -0.00807 -0.00804 2.02656 D39 -2.03553 -0.00181 0.00000 -0.00518 -0.00516 -2.04070 D40 2.03515 0.00215 0.00000 0.00940 0.00939 2.04455 D41 -2.21342 -0.00045 0.00000 0.00132 0.00133 -2.21209 D42 -0.00038 0.00034 0.00000 0.00421 0.00421 0.00383 D43 -2.03466 0.00641 0.00000 0.02966 0.02961 -2.00504 D44 -0.00005 0.00381 0.00000 0.02158 0.02155 0.02150 D45 2.21300 0.00460 0.00000 0.02447 0.02443 2.23743 D46 0.00080 -0.00001 0.00000 -0.00005 -0.00005 0.00075 D47 1.89300 -0.00586 0.00000 -0.02379 -0.02390 1.86910 D48 -2.29579 0.00429 0.00000 0.01844 0.01866 -2.27713 D49 -2.25436 0.00047 0.00000 0.00296 0.00297 -2.25138 D50 -0.36216 -0.00539 0.00000 -0.02078 -0.02088 -0.38304 D51 1.73224 0.00477 0.00000 0.02145 0.02169 1.75392 D52 1.77299 0.00041 0.00000 -0.00535 -0.00552 1.76748 D53 -2.61799 -0.00544 0.00000 -0.02909 -0.02937 -2.64736 D54 -0.52360 0.00471 0.00000 0.01313 0.01320 -0.51040 D55 -0.00082 0.00002 0.00000 0.00006 0.00006 -0.00076 D56 -1.77294 -0.01084 0.00000 -0.04942 -0.04908 -1.82202 D57 1.63876 0.00748 0.00000 0.05049 0.05016 1.68892 D58 1.77100 0.01086 0.00000 0.04954 0.04919 1.82020 D59 -0.00112 0.00001 0.00000 0.00005 0.00005 -0.00107 D60 -2.87260 0.01832 0.00000 0.09996 0.09929 -2.77331 D61 -1.64032 -0.00747 0.00000 -0.05040 -0.05008 -1.69039 D62 2.87075 -0.01832 0.00000 -0.09989 -0.09922 2.77153 D63 -0.00073 0.00000 0.00000 0.00002 0.00002 -0.00071 Item Value Threshold Converged? Maximum Force 0.052870 0.000450 NO RMS Force 0.007057 0.000300 NO Maximum Displacement 0.134054 0.001800 NO RMS Displacement 0.033104 0.001200 NO Predicted change in Energy=-1.989043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379995 -0.647409 -0.798963 2 1 0 0.163840 -1.446840 -1.287349 3 6 0 0.402198 0.714063 -0.759773 4 1 0 -0.152306 1.551943 -1.157644 5 1 0 1.379832 0.678506 -1.219193 6 6 0 -0.364558 -0.710879 0.750854 7 1 0 0.187069 -1.547738 1.161581 8 6 0 0.417842 0.649887 0.807381 9 1 0 -0.129079 1.451419 1.283060 10 1 0 1.404257 0.579037 1.243309 11 6 0 -1.809396 -0.551556 -1.368275 12 1 0 -2.106940 -1.478253 -1.821999 13 1 0 -1.869021 0.248699 -2.082032 14 6 0 -1.782509 -0.661124 1.353827 15 1 0 -2.072857 -1.621391 1.736914 16 1 0 -1.826835 0.078838 2.130935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083220 0.000000 3 C 1.570658 2.237107 0.000000 4 H 2.240010 3.018190 1.080657 0.000000 5 H 2.243130 2.449566 1.080786 1.764689 0.000000 6 C 1.551193 2.230496 2.213678 2.967791 2.975630 7 H 2.230669 2.451117 2.975504 3.886130 3.470869 8 C 2.213563 2.974672 1.568546 2.236090 2.243490 9 H 2.966961 3.884933 2.235871 2.442884 3.022495 10 H 2.976340 3.470884 2.243811 3.022252 2.464631 11 C 1.541587 2.168350 2.619773 2.686079 3.421469 12 H 2.172382 2.333084 3.497191 3.666613 4.143979 13 H 2.160202 2.763855 2.668964 2.345218 3.388844 14 C 2.569385 3.373638 3.336373 3.723267 4.291321 15 H 3.200796 3.765561 4.220626 4.705001 5.094031 16 H 3.347400 4.239711 3.705171 3.973518 4.676075 6 7 8 9 10 6 C 0.000000 7 H 1.083200 0.000000 8 C 1.570678 2.237917 0.000000 9 H 2.239247 3.018219 1.080669 0.000000 10 H 2.243904 2.451816 1.080772 1.764582 0.000000 11 C 2.569756 3.373192 3.337294 3.723567 4.292572 12 H 3.200676 3.764180 4.221035 4.704923 5.094807 13 H 3.348050 4.239777 3.706669 3.974642 4.677752 14 C 1.541634 2.168474 2.618949 2.683593 3.421358 15 H 2.172471 2.333173 3.496615 3.664207 4.144376 16 H 2.160215 2.764273 2.667671 2.342060 3.387925 11 12 13 14 15 11 C 0.000000 12 H 1.073856 0.000000 13 H 1.073970 1.762551 0.000000 14 C 2.724439 3.295273 3.555332 0.000000 15 H 3.294868 3.561953 4.257127 1.073858 0.000000 16 H 3.555583 4.257778 4.216601 1.073967 1.762543 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 0.780917 -0.051877 0.516361 2 1 0 1.229445 -0.010579 1.501492 3 6 0 0.695687 1.345420 -0.195864 4 1 0 1.132345 1.363109 -1.184215 5 1 0 1.089765 2.166098 0.386620 6 6 0 -0.766801 -0.155651 0.517077 7 1 0 -1.216094 -0.175861 1.502496 8 6 0 -0.869347 1.240516 -0.195125 9 1 0 -1.304985 1.198466 -1.183203 10 1 0 -1.369389 2.001883 0.386550 11 6 0 1.443247 -1.162195 -0.323285 12 1 0 1.911957 -1.894712 0.306711 13 1 0 2.162458 -0.735439 -0.997099 14 6 0 -1.275146 -1.343605 -0.323748 15 1 0 -1.642035 -2.132720 0.305426 16 1 0 -2.044807 -1.015882 -0.997265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2876494 4.2115534 2.5460499 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0324071734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.482947746 A.U. after 13 cycles Convg = 0.8344D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002624518 0.001233809 0.006543559 2 1 0.004340111 0.000089879 -0.002688535 3 6 0.001183879 -0.001227015 0.001448952 4 1 -0.000821580 -0.000335780 -0.000339074 5 1 0.000338620 -0.000017054 0.000512383 6 6 0.002435244 0.001857974 -0.006543526 7 1 0.004418478 -0.000094850 0.002611522 8 6 0.001112998 -0.001061553 -0.001513856 9 1 -0.000770232 -0.000325211 0.000315714 10 1 0.000335167 -0.000036178 -0.000534937 11 6 0.028804783 -0.009336634 0.048064205 12 1 -0.018018199 -0.003982555 0.009972110 13 1 -0.017728820 0.010748163 0.006255616 14 6 0.027790834 -0.005583419 -0.049190072 15 1 -0.018197277 -0.003157370 -0.009886023 16 1 -0.017848523 0.011227793 -0.005028038 ------------------------------------------------------------------- Cartesian Forces: Max 0.049190072 RMS 0.013256998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055723135 RMS 0.006835148 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.14D-02 DEPred=-1.99D-02 R= 1.08D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9978D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05068395 RMS(Int)= 0.01694823 Iteration 2 RMS(Cart)= 0.02102717 RMS(Int)= 0.00226791 Iteration 3 RMS(Cart)= 0.00014931 RMS(Int)= 0.00226572 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00226572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04699 0.00332 0.01001 0.00000 0.01001 2.05700 R2 2.96811 -0.00098 -0.00263 0.00000 -0.00263 2.96548 R3 2.93133 -0.01347 -0.07665 0.00000 -0.07522 2.85611 R4 2.91318 0.00375 0.00600 0.00000 0.00673 2.91991 R5 2.04215 0.00029 0.00037 0.00000 0.00037 2.04251 R6 2.04239 0.00009 0.00082 0.00000 0.00082 2.04320 R7 2.96412 -0.00064 -0.01106 0.00000 -0.01025 2.95387 R8 2.04695 0.00331 0.00998 0.00000 0.00998 2.05693 R9 2.96815 -0.00095 -0.00255 0.00000 -0.00257 2.96558 R10 2.91327 0.00379 0.00618 0.00000 0.00690 2.92016 R11 2.04217 0.00029 0.00037 0.00000 0.00037 2.04254 R12 2.04236 0.00009 0.00083 0.00000 0.00083 2.04319 R13 2.02929 0.00422 0.01457 0.00000 0.01457 2.04387 R14 2.02951 0.00484 0.01500 0.00000 0.01500 2.04451 R15 5.14844 -0.05572 -0.39972 0.00000 -0.40196 4.74648 R16 2.02930 0.00422 0.01458 0.00000 0.01458 2.04388 R17 2.02950 0.00483 0.01499 0.00000 0.01499 2.04450 A1 1.98335 -0.00309 -0.01567 0.00000 -0.01612 1.96723 A2 1.99904 0.00219 0.01511 0.00000 0.01548 2.01452 A3 1.92293 0.00420 0.02762 0.00000 0.02730 1.95023 A4 1.57638 0.00217 0.01105 0.00000 0.01095 1.58733 A5 2.00103 0.00207 0.01710 0.00000 0.01727 2.01830 A6 1.96140 -0.00838 -0.06130 0.00000 -0.06076 1.90064 A7 1.99036 0.00005 -0.00412 0.00000 -0.00432 1.98603 A8 1.99473 0.00092 0.00685 0.00000 0.00685 2.00158 A9 1.56523 -0.00216 -0.01102 0.00000 -0.01093 1.55430 A10 1.91044 -0.00019 0.00226 0.00000 0.00233 1.91277 A11 1.98743 -0.00166 -0.00868 0.00000 -0.00877 1.97866 A12 1.99801 0.00284 0.01291 0.00000 0.01284 2.01085 A13 1.99931 0.00219 0.01508 0.00000 0.01544 2.01475 A14 1.57626 0.00216 0.01105 0.00000 0.01097 1.58723 A15 1.96092 -0.00837 -0.06126 0.00000 -0.06072 1.90020 A16 1.98450 -0.00310 -0.01582 0.00000 -0.01627 1.96823 A17 1.92306 0.00418 0.02751 0.00000 0.02720 1.95027 A18 1.99998 0.00210 0.01734 0.00000 0.01751 2.01749 A19 1.56532 -0.00217 -0.01107 0.00000 -0.01099 1.55433 A20 1.98711 -0.00167 -0.00875 0.00000 -0.00884 1.97826 A21 1.99849 0.00284 0.01289 0.00000 0.01282 2.01131 A22 1.98922 0.00007 -0.00393 0.00000 -0.00413 1.98508 A23 1.99584 0.00091 0.00674 0.00000 0.00674 2.00259 A24 1.91027 -0.00018 0.00230 0.00000 0.00237 1.91264 A25 1.93831 0.00335 0.05535 0.00000 0.05827 1.99658 A26 1.92117 -0.00080 0.02107 0.00000 0.02534 1.94651 A27 1.18031 0.00838 0.06132 0.00000 0.06078 1.24109 A28 1.92499 0.00609 0.02872 0.00000 0.01772 1.94271 A29 1.97163 -0.00539 -0.04001 0.00000 -0.04706 1.92456 A30 2.33858 -0.00547 -0.03495 0.00000 -0.04164 2.29694 A31 1.18055 0.00836 0.06124 0.00000 0.06070 1.24125 A32 1.93837 0.00338 0.05548 0.00000 0.05839 1.99676 A33 1.92113 -0.00080 0.02100 0.00000 0.02528 1.94641 A34 1.97113 -0.00537 -0.03991 0.00000 -0.04695 1.92418 A35 2.33901 -0.00549 -0.03506 0.00000 -0.04175 2.29726 A36 1.92498 0.00608 0.02870 0.00000 0.01769 1.94267 D1 2.21208 0.00011 -0.00269 0.00000 -0.00279 2.20929 D2 -0.00412 -0.00050 -0.00833 0.00000 -0.00836 -0.01248 D3 -2.04400 -0.00280 -0.01878 0.00000 -0.01874 -2.06274 D4 -2.02709 0.00292 0.01612 0.00000 0.01599 -2.01111 D5 2.03990 0.00230 0.01048 0.00000 0.01041 2.05031 D6 0.00002 0.00000 0.00003 0.00000 0.00004 0.00005 D7 -0.02121 -0.00493 -0.04317 0.00000 -0.04304 -0.06425 D8 -2.23740 -0.00554 -0.04882 0.00000 -0.04861 -2.28602 D9 2.00590 -0.00784 -0.05926 0.00000 -0.05899 1.94691 D10 -0.00132 0.00001 0.00013 0.00000 0.00013 -0.00119 D11 2.03006 -0.00186 -0.00856 0.00000 -0.00878 2.02128 D12 -2.21311 -0.00034 0.00260 0.00000 0.00249 -2.21062 D13 -2.03140 0.00187 0.00866 0.00000 0.00887 -2.02253 D14 -0.00002 0.00000 -0.00003 0.00000 -0.00004 -0.00005 D15 2.04000 0.00151 0.01112 0.00000 0.01124 2.05123 D16 2.21046 0.00039 -0.00217 0.00000 -0.00208 2.20838 D17 -2.04134 -0.00148 -0.01086 0.00000 -0.01099 -2.05233 D18 -0.00133 0.00003 0.00029 0.00000 0.00028 -0.00105 D19 0.38394 0.00441 0.04176 0.00000 0.04244 0.42637 D20 -1.75302 -0.00503 -0.04337 0.00000 -0.04474 -1.79776 D21 2.25279 -0.00034 -0.00603 0.00000 -0.00618 2.24661 D22 2.64742 0.00566 0.05885 0.00000 0.06062 2.70804 D23 0.51046 -0.00378 -0.02627 0.00000 -0.02655 0.48391 D24 -1.76691 0.00091 0.01106 0.00000 0.01200 -1.75491 D25 -1.86810 0.00474 0.04769 0.00000 0.04851 -1.81959 D26 2.27813 -0.00470 -0.03743 0.00000 -0.03867 2.23946 D27 0.00075 -0.00001 -0.00010 0.00000 -0.00011 0.00065 D28 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00005 D29 -2.02847 0.00133 0.01174 0.00000 0.01160 -2.01687 D30 2.03832 0.00055 0.00482 0.00000 0.00476 2.04308 D31 2.02973 -0.00136 -0.01199 0.00000 -0.01185 2.01788 D32 0.00128 -0.00002 -0.00022 0.00000 -0.00022 0.00106 D33 -2.21512 -0.00080 -0.00714 0.00000 -0.00706 -2.22217 D34 -2.03695 -0.00057 -0.00503 0.00000 -0.00498 -2.04193 D35 2.21778 0.00076 0.00674 0.00000 0.00665 2.22443 D36 0.00138 -0.00002 -0.00018 0.00000 -0.00018 0.00120 D37 0.00002 0.00000 0.00003 0.00000 0.00004 0.00005 D38 2.02656 -0.00291 -0.01609 0.00000 -0.01595 2.01061 D39 -2.04070 -0.00229 -0.01033 0.00000 -0.01026 -2.05096 D40 2.04455 0.00280 0.01879 0.00000 0.01875 2.06330 D41 -2.21209 -0.00012 0.00267 0.00000 0.00276 -2.20933 D42 0.00383 0.00051 0.00842 0.00000 0.00845 0.01229 D43 -2.00504 0.00784 0.05923 0.00000 0.05896 -1.94609 D44 0.02150 0.00492 0.04310 0.00000 0.04297 0.06447 D45 2.23743 0.00554 0.04886 0.00000 0.04866 2.28609 D46 0.00075 -0.00001 -0.00010 0.00000 -0.00011 0.00064 D47 1.86910 -0.00475 -0.04781 0.00000 -0.04863 1.82047 D48 -2.27713 0.00470 0.03732 0.00000 0.03856 -2.23857 D49 -2.25138 0.00033 0.00595 0.00000 0.00608 -2.24530 D50 -0.38304 -0.00441 -0.04176 0.00000 -0.04244 -0.42548 D51 1.75392 0.00504 0.04337 0.00000 0.04475 1.79867 D52 1.76748 -0.00091 -0.01103 0.00000 -0.01200 1.75548 D53 -2.64736 -0.00565 -0.05874 0.00000 -0.06052 -2.70788 D54 -0.51040 0.00380 0.02639 0.00000 0.02667 -0.48373 D55 -0.00076 0.00001 0.00012 0.00000 0.00013 -0.00063 D56 -1.82202 -0.00828 -0.09816 0.00000 -0.09558 -1.91760 D57 1.68892 0.00824 0.10032 0.00000 0.09767 1.78660 D58 1.82020 0.00830 0.09839 0.00000 0.09581 1.91601 D59 -0.00107 0.00001 0.00011 0.00000 0.00011 -0.00096 D60 -2.77331 0.01653 0.19858 0.00000 0.19336 -2.57995 D61 -1.69039 -0.00823 -0.10015 0.00000 -0.09751 -1.78791 D62 2.77153 -0.01652 -0.19844 0.00000 -0.19322 2.57831 D63 -0.00071 0.00000 0.00004 0.00000 0.00004 -0.00068 Item Value Threshold Converged? Maximum Force 0.055723 0.000450 NO RMS Force 0.006835 0.000300 NO Maximum Displacement 0.284665 0.001800 NO RMS Displacement 0.067812 0.001200 NO Predicted change in Energy=-4.205779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339765 -0.646295 -0.779381 2 1 0 0.213213 -1.435929 -1.284917 3 6 0 0.435642 0.717832 -0.757234 4 1 0 -0.134194 1.549656 -1.146590 5 1 0 1.408158 0.692084 -1.229016 6 6 0 -0.324747 -0.708096 0.730670 7 1 0 0.236471 -1.536501 1.159116 8 6 0 0.451274 0.653923 0.804504 9 1 0 -0.110958 1.450254 1.271430 10 1 0 1.432842 0.591674 1.253572 11 6 0 -1.805591 -0.574388 -1.262774 12 1 0 -2.187166 -1.500262 -1.671361 13 1 0 -1.957982 0.249667 -1.947052 14 6 0 -1.780926 -0.675549 1.246798 15 1 0 -2.156106 -1.631365 1.586587 16 1 0 -1.918624 0.090496 1.998279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088519 0.000000 3 C 1.569264 2.228590 0.000000 4 H 2.235912 3.008911 1.080852 0.000000 5 H 2.246924 2.441200 1.081217 1.766656 0.000000 6 C 1.511390 2.209464 2.196661 2.942424 2.967126 7 H 2.209590 2.446212 2.965482 3.870147 3.470248 8 C 2.196589 2.964766 1.563123 2.225281 2.247730 9 H 2.941718 3.869115 2.225015 2.420174 3.022378 10 H 2.967761 3.470244 2.248036 3.022269 2.484740 11 C 1.545148 2.195066 2.636005 2.705296 3.454457 12 H 2.222110 2.432138 3.554531 3.713768 4.234195 13 H 2.187425 2.827321 2.713721 2.378426 3.470188 14 C 2.486604 3.311246 3.297094 3.659449 4.262667 15 H 3.141220 3.727922 4.210627 4.655886 5.101962 16 H 3.278880 4.201676 3.678175 3.899172 4.673845 6 7 8 9 10 6 C 0.000000 7 H 1.088479 0.000000 8 C 1.569318 2.229316 0.000000 9 H 2.235309 3.008992 1.080865 0.000000 10 H 2.247654 2.443226 1.081210 1.766579 0.000000 11 C 2.486884 3.310775 3.297851 3.659664 4.263700 12 H 3.141000 3.726517 4.210912 4.655771 5.102537 13 H 3.279476 4.201702 3.679537 3.900197 4.675324 14 C 1.545284 2.195180 2.635496 2.703413 3.454592 15 H 2.222362 2.432315 3.554241 3.711917 4.234779 16 H 2.187470 2.827675 2.712741 2.375902 3.469596 11 12 13 14 15 11 C 0.000000 12 H 1.081567 0.000000 13 H 1.081909 1.786276 0.000000 14 C 2.511730 3.059547 3.329872 0.000000 15 H 3.059235 3.260732 4.008009 1.081573 0.000000 16 H 3.330062 4.008601 3.948737 1.081901 1.786251 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 -0.075698 -0.755689 0.526337 2 1 0 -0.039206 -1.223442 1.508552 3 6 0 1.309980 -0.783049 -0.209692 4 1 0 1.268641 -1.211279 -1.201232 5 1 0 2.110350 -1.244919 0.351658 6 6 0 -0.073827 0.755700 0.526956 7 1 0 -0.037356 1.222769 1.509455 8 6 0 1.312004 0.780072 -0.209004 9 1 0 1.270716 1.208895 -1.200303 10 1 0 2.114061 1.239819 0.351667 11 6 0 -1.281962 -1.254326 -0.300568 12 1 0 -2.106085 -1.627706 0.292050 13 1 0 -0.979355 -1.973276 -1.050278 14 6 0 -1.278272 1.257402 -0.300999 15 1 0 -2.101984 1.633023 0.290784 16 1 0 -0.973134 1.975456 -1.050532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6568910 4.0816438 2.6278281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7804887030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.524522158 A.U. after 15 cycles Convg = 0.4381D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005264509 -0.007292301 -0.022185171 2 1 -0.000055188 0.001910010 -0.001191473 3 6 -0.002607954 0.001263705 -0.002881358 4 1 0.000008447 0.000090949 -0.000984117 5 1 -0.000193412 -0.000474589 0.001018847 6 6 0.005600630 -0.008997108 0.021354490 7 1 0.000006560 0.001831260 0.001357934 8 6 -0.002624555 0.001058361 0.003064870 9 1 0.000064349 0.000037151 0.000991624 10 1 -0.000211380 -0.000446445 -0.001067771 11 6 0.018947949 -0.003200956 0.054636190 12 1 -0.006984304 0.001493944 0.011271672 13 1 -0.013840762 0.004169155 0.010985839 14 6 0.017856497 0.001099062 -0.055065991 15 1 -0.007167420 0.002400751 -0.010956686 16 1 -0.014063969 0.005057050 -0.010348899 ------------------------------------------------------------------- Cartesian Forces: Max 0.055065991 RMS 0.013626329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059490685 RMS 0.007043312 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 1.197 exceeds DXMaxT= 0.505 scaled by 0.843 Quartic linear search produced a step of 1.68558. Iteration 1 RMS(Cart)= 0.07058836 RMS(Int)= 0.04328028 Iteration 2 RMS(Cart)= 0.03561472 RMS(Int)= 0.01732099 Iteration 3 RMS(Cart)= 0.01914933 RMS(Int)= 0.00764310 Iteration 4 RMS(Cart)= 0.00016458 RMS(Int)= 0.00764242 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00764242 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00764242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05700 -0.00086 0.01688 0.00000 0.01688 2.07388 R2 2.96548 -0.00079 -0.00444 0.00000 -0.00452 2.96096 R3 2.85611 0.00083 -0.12678 0.00000 -0.12379 2.73233 R4 2.91991 -0.00290 0.01134 0.00000 0.01267 2.93258 R5 2.04251 0.00042 0.00062 0.00000 0.00062 2.04313 R6 2.04320 -0.00061 0.00137 0.00000 0.00137 2.04458 R7 2.95387 0.00794 -0.01727 0.00000 -0.01447 2.93940 R8 2.05693 -0.00086 0.01682 0.00000 0.01682 2.07374 R9 2.96558 -0.00079 -0.00433 0.00000 -0.00445 2.96113 R10 2.92016 -0.00290 0.01163 0.00000 0.01293 2.93309 R11 2.04254 0.00042 0.00062 0.00000 0.00062 2.04316 R12 2.04319 -0.00061 0.00139 0.00000 0.00139 2.04458 R13 2.04387 -0.00307 0.02456 0.00000 0.02456 2.06843 R14 2.04451 -0.00182 0.02529 0.00000 0.02529 2.06980 R15 4.74648 -0.05949 -0.67754 0.00000 -0.68333 4.06315 R16 2.04388 -0.00308 0.02458 0.00000 0.02458 2.06845 R17 2.04450 -0.00182 0.02527 0.00000 0.02527 2.06977 A1 1.96723 -0.00137 -0.02717 0.00000 -0.02843 1.93880 A2 2.01452 0.00352 0.02609 0.00000 0.02698 2.04150 A3 1.95023 0.00480 0.04602 0.00000 0.04510 1.99533 A4 1.58733 0.00121 0.01846 0.00000 0.01845 1.60578 A5 2.01830 0.00126 0.02912 0.00000 0.02943 2.04773 A6 1.90064 -0.01058 -0.10241 0.00000 -0.10078 1.79987 A7 1.98603 0.00038 -0.00729 0.00000 -0.00782 1.97821 A8 2.00158 0.00012 0.01155 0.00000 0.01164 2.01322 A9 1.55430 -0.00121 -0.01842 0.00000 -0.01843 1.53587 A10 1.91277 -0.00016 0.00394 0.00000 0.00411 1.91689 A11 1.97866 -0.00283 -0.01479 0.00000 -0.01496 1.96370 A12 2.01085 0.00356 0.02165 0.00000 0.02149 2.03234 A13 2.01475 0.00352 0.02602 0.00000 0.02688 2.04163 A14 1.58723 0.00120 0.01849 0.00000 0.01853 1.60576 A15 1.90020 -0.01057 -0.10235 0.00000 -0.10072 1.79948 A16 1.96823 -0.00138 -0.02743 0.00000 -0.02870 1.93953 A17 1.95027 0.00479 0.04585 0.00000 0.04495 1.99521 A18 2.01749 0.00128 0.02952 0.00000 0.02983 2.04732 A19 1.55433 -0.00120 -0.01852 0.00000 -0.01855 1.53577 A20 1.97826 -0.00283 -0.01490 0.00000 -0.01505 1.96321 A21 2.01131 0.00355 0.02160 0.00000 0.02145 2.03276 A22 1.98508 0.00039 -0.00697 0.00000 -0.00750 1.97758 A23 2.00259 0.00010 0.01137 0.00000 0.01147 2.01406 A24 1.91264 -0.00015 0.00400 0.00000 0.00417 1.91681 A25 1.99658 -0.00100 0.09822 0.00000 0.10504 2.10162 A26 1.94651 -0.00054 0.04271 0.00000 0.05472 2.00123 A27 1.24109 0.01058 0.10245 0.00000 0.10082 1.34191 A28 1.94271 0.00628 0.02986 0.00000 -0.01015 1.93256 A29 1.92456 -0.00557 -0.07933 0.00000 -0.09845 1.82611 A30 2.29694 -0.00731 -0.07019 0.00000 -0.08895 2.20799 A31 1.24125 0.01058 0.10231 0.00000 0.10067 1.34193 A32 1.99676 -0.00100 0.09842 0.00000 0.10521 2.10197 A33 1.94641 -0.00055 0.04261 0.00000 0.05464 2.00105 A34 1.92418 -0.00555 -0.07913 0.00000 -0.09821 1.82598 A35 2.29726 -0.00733 -0.07037 0.00000 -0.08913 2.20813 A36 1.94267 0.00628 0.02982 0.00000 -0.01020 1.93247 D1 2.20929 -0.00052 -0.00470 0.00000 -0.00489 2.20440 D2 -0.01248 -0.00076 -0.01409 0.00000 -0.01413 -0.02660 D3 -2.06274 -0.00417 -0.03158 0.00000 -0.03136 -2.09410 D4 -2.01111 0.00364 0.02694 0.00000 0.02653 -1.98457 D5 2.05031 0.00341 0.01755 0.00000 0.01730 2.06761 D6 0.00005 0.00000 0.00006 0.00000 0.00006 0.00012 D7 -0.06425 -0.00741 -0.07255 0.00000 -0.07215 -0.13640 D8 -2.28602 -0.00764 -0.08194 0.00000 -0.08138 -2.36740 D9 1.94691 -0.01105 -0.09943 0.00000 -0.09862 1.84829 D10 -0.00119 0.00001 0.00022 0.00000 0.00021 -0.00098 D11 2.02128 -0.00003 -0.01480 0.00000 -0.01527 2.00601 D12 -2.21062 -0.00026 0.00420 0.00000 0.00419 -2.20643 D13 -2.02253 0.00005 0.01495 0.00000 0.01542 -2.00710 D14 -0.00005 0.00000 -0.00006 0.00000 -0.00006 -0.00012 D15 2.05123 -0.00023 0.01894 0.00000 0.01940 2.07063 D16 2.20838 0.00030 -0.00351 0.00000 -0.00354 2.20483 D17 -2.05233 0.00026 -0.01853 0.00000 -0.01903 -2.07136 D18 -0.00105 0.00002 0.00047 0.00000 0.00043 -0.00061 D19 0.42637 0.00195 0.07153 0.00000 0.07360 0.49997 D20 -1.79776 -0.00543 -0.07541 0.00000 -0.07849 -1.87625 D21 2.24661 -0.00004 -0.01042 0.00000 -0.01117 2.23544 D22 2.70804 0.00583 0.10218 0.00000 0.10771 2.81575 D23 0.48391 -0.00154 -0.04476 0.00000 -0.04437 0.43954 D24 -1.75491 0.00384 0.02023 0.00000 0.02295 -1.73196 D25 -1.81959 0.00198 0.08177 0.00000 0.08456 -1.73503 D26 2.23946 -0.00539 -0.06517 0.00000 -0.06752 2.17194 D27 0.00065 -0.00001 -0.00018 0.00000 -0.00020 0.00044 D28 -0.00005 0.00000 -0.00006 0.00000 -0.00006 -0.00011 D29 -2.01687 0.00067 0.01955 0.00000 0.01916 -1.99772 D30 2.04308 0.00028 0.00802 0.00000 0.00781 2.05089 D31 2.01788 -0.00068 -0.01997 0.00000 -0.01958 1.99830 D32 0.00106 -0.00002 -0.00037 0.00000 -0.00037 0.00069 D33 -2.22217 -0.00040 -0.01190 0.00000 -0.01171 -2.23388 D34 -2.04193 -0.00030 -0.00839 0.00000 -0.00819 -2.05012 D35 2.22443 0.00037 0.01122 0.00000 0.01103 2.23546 D36 0.00120 -0.00001 -0.00031 0.00000 -0.00032 0.00088 D37 0.00005 0.00000 0.00006 0.00000 0.00006 0.00012 D38 2.01061 -0.00363 -0.02689 0.00000 -0.02648 1.98413 D39 -2.05096 -0.00340 -0.01729 0.00000 -0.01703 -2.06799 D40 2.06330 0.00416 0.03160 0.00000 0.03137 2.09466 D41 -2.20933 0.00053 0.00465 0.00000 0.00483 -2.20450 D42 0.01229 0.00077 0.01424 0.00000 0.01428 0.02656 D43 -1.94609 0.01104 0.09937 0.00000 0.09856 -1.84753 D44 0.06447 0.00740 0.07242 0.00000 0.07201 0.13648 D45 2.28609 0.00764 0.08202 0.00000 0.08146 2.36755 D46 0.00064 -0.00001 -0.00018 0.00000 -0.00020 0.00044 D47 1.82047 -0.00198 -0.08196 0.00000 -0.08475 1.73572 D48 -2.23857 0.00540 0.06500 0.00000 0.06736 -2.17121 D49 -2.24530 0.00003 0.01025 0.00000 0.01094 -2.23437 D50 -0.42548 -0.00195 -0.07154 0.00000 -0.07361 -0.49909 D51 1.79867 0.00543 0.07542 0.00000 0.07850 1.87717 D52 1.75548 -0.00384 -0.02022 0.00000 -0.02300 1.73248 D53 -2.70788 -0.00581 -0.10201 0.00000 -0.10755 -2.81543 D54 -0.48373 0.00156 0.04495 0.00000 0.04456 -0.43918 D55 -0.00063 0.00001 0.00021 0.00000 0.00022 -0.00041 D56 -1.91760 -0.00303 -0.16111 0.00000 -0.15055 -2.06815 D57 1.78660 0.00923 0.16464 0.00000 0.15248 1.93908 D58 1.91601 0.00304 0.16150 0.00000 0.15094 2.06695 D59 -0.00096 0.00001 0.00018 0.00000 0.00017 -0.00079 D60 -2.57995 0.01227 0.32592 0.00000 0.30321 -2.27674 D61 -1.78791 -0.00923 -0.16436 0.00000 -0.15221 -1.94012 D62 2.57831 -0.01226 -0.32568 0.00000 -0.30298 2.27533 D63 -0.00068 0.00000 0.00006 0.00000 0.00006 -0.00062 Item Value Threshold Converged? Maximum Force 0.059491 0.000450 NO RMS Force 0.007043 0.000300 NO Maximum Displacement 0.527934 0.001800 NO RMS Displacement 0.118867 0.001200 NO Predicted change in Energy=-6.454359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277566 -0.643234 -0.747066 2 1 0 0.288434 -1.416180 -1.282409 3 6 0 0.489214 0.723183 -0.753698 4 1 0 -0.104192 1.545611 -1.128441 5 1 0 1.452536 0.711386 -1.246115 6 6 0 -0.263228 -0.702259 0.697542 7 1 0 0.311787 -1.516299 1.156819 8 6 0 0.504842 0.659675 0.800390 9 1 0 -0.080937 1.448085 1.252335 10 1 0 1.477676 0.609378 1.271211 11 6 0 -1.792198 -0.611816 -1.083443 12 1 0 -2.310357 -1.525261 -1.391990 13 1 0 -2.106287 0.238524 -1.698205 14 6 0 -1.771267 -0.698659 1.064829 15 1 0 -2.284800 -1.634064 1.308549 16 1 0 -2.072116 0.099130 1.752324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097449 0.000000 3 C 1.566872 2.212854 0.000000 4 H 2.228574 2.991666 1.081180 0.000000 5 H 2.253286 2.425488 1.081944 1.770079 0.000000 6 C 1.445884 2.175826 2.168905 2.900417 2.952971 7 H 2.175858 2.441393 2.949039 3.843272 3.469579 8 C 2.168952 2.948569 1.555463 2.208210 2.255877 9 H 2.899980 3.842574 2.207878 2.382886 3.022667 10 H 2.953533 3.469605 2.256162 3.022775 2.519518 11 C 1.551853 2.239558 2.663793 2.739686 3.507938 12 H 2.307843 2.603387 3.646987 3.790366 4.379867 13 H 2.241960 2.940344 2.804214 2.457945 3.618454 14 C 2.348867 3.204174 3.230858 3.553352 4.209702 15 H 3.039126 3.658151 4.183853 4.561173 5.098542 16 H 3.165196 4.132550 3.637307 3.776749 4.667833 6 7 8 9 10 6 C 0.000000 7 H 1.097378 0.000000 8 C 1.566963 2.213408 0.000000 9 H 2.228229 2.991810 1.081194 0.000000 10 H 2.253938 2.427114 1.081947 1.770045 0.000000 11 C 2.349007 3.203688 3.231394 3.553515 4.210438 12 H 3.038784 3.656794 4.183996 4.561092 5.098874 13 H 3.165681 4.132511 3.638453 3.777667 4.669021 14 C 1.552126 2.239668 2.663770 2.738774 3.508445 15 H 2.308321 2.603681 3.647132 3.789435 4.380714 16 H 2.242067 2.940617 2.803766 2.456515 3.618404 11 12 13 14 15 11 C 0.000000 12 H 1.094565 0.000000 13 H 1.095291 1.801763 0.000000 14 C 2.150128 2.647611 2.936818 0.000000 15 H 2.647503 2.702851 3.546692 1.094577 0.000000 16 H 2.936899 3.547128 3.453512 1.095275 1.801703 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 -0.030518 -0.722988 0.538036 2 1 0 0.045543 -1.221004 1.513018 3 6 0 1.333547 -0.778018 -0.230981 4 1 0 1.247852 -1.191568 -1.226262 5 1 0 2.144575 -1.260391 0.298314 6 6 0 -0.030039 0.722896 0.538460 7 1 0 0.045385 1.220390 1.513678 8 6 0 1.334232 0.777445 -0.230411 9 1 0 1.248193 1.191318 -1.225543 10 1 0 2.145982 1.259126 0.298412 11 6 0 -1.313502 -1.074710 -0.261022 12 1 0 -2.234216 -1.350682 0.262617 13 1 0 -1.149057 -1.726558 -1.125726 14 6 0 -1.312639 1.075418 -0.261390 15 1 0 -2.233587 1.352169 0.261450 16 1 0 -1.147150 1.726954 -1.126110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3800573 3.8988600 2.7647510 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2523906527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.584731259 A.U. after 12 cycles Convg = 0.7690D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011105680 -0.019632679 -0.081123785 2 1 -0.007318786 0.004173159 0.002053992 3 6 -0.008987838 0.005628813 -0.009502588 4 1 0.001406646 0.000776812 -0.002051779 5 1 -0.001035485 -0.001285655 0.001834574 6 6 0.012548066 -0.026142495 0.078999393 7 1 -0.007305168 0.004330919 -0.001540759 8 6 -0.008919736 0.004858169 0.010102409 9 1 0.001470444 0.000615031 0.002104318 10 1 -0.001077779 -0.001182968 -0.001933645 11 6 -0.005575747 0.008856703 0.065147029 12 1 0.012933077 0.006330264 0.005770137 13 1 -0.002505672 -0.004701865 0.015307142 14 6 -0.006782956 0.014035386 -0.064099980 15 1 0.012869751 0.006769226 -0.005473172 16 1 -0.002824498 -0.003428820 -0.015593286 ------------------------------------------------------------------- Cartesian Forces: Max 0.081123785 RMS 0.022577902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053324110 RMS 0.008805830 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Linear search step of 0.970 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.96909. Iteration 1 RMS(Cart)= 0.07293563 RMS(Int)= 0.04119051 Iteration 2 RMS(Cart)= 0.03461896 RMS(Int)= 0.01726104 Iteration 3 RMS(Cart)= 0.01818226 RMS(Int)= 0.00961045 Iteration 4 RMS(Cart)= 0.00016646 RMS(Int)= 0.00960995 Iteration 5 RMS(Cart)= 0.00000169 RMS(Int)= 0.00960995 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00960995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07388 -0.00772 0.01635 0.00000 0.01635 2.09023 R2 2.96096 -0.00056 -0.00438 0.00000 -0.00456 2.95640 R3 2.73233 0.03192 -0.11996 0.00000 -0.11882 2.61351 R4 2.93258 -0.01112 0.01228 0.00000 0.01294 2.94552 R5 2.04313 0.00053 0.00060 0.00000 0.00060 2.04374 R6 2.04458 -0.00174 0.00133 0.00000 0.00133 2.04591 R7 2.93940 0.02398 -0.01403 0.00000 -0.01035 2.92904 R8 2.07374 -0.00769 0.01630 0.00000 0.01630 2.09004 R9 2.96113 -0.00060 -0.00431 0.00000 -0.00453 2.95661 R10 2.93309 -0.01118 0.01253 0.00000 0.01315 2.94624 R11 2.04316 0.00053 0.00060 0.00000 0.00060 2.04376 R12 2.04458 -0.00176 0.00135 0.00000 0.00135 2.04593 R13 2.06843 -0.01303 0.02380 0.00000 0.02380 2.09223 R14 2.06980 -0.01152 0.02451 0.00000 0.02451 2.09431 R15 4.06315 -0.05332 -0.66221 0.00000 -0.66703 3.39613 R16 2.06845 -0.01304 0.02382 0.00000 0.02382 2.09227 R17 2.06977 -0.01151 0.02449 0.00000 0.02449 2.09426 A1 1.93880 0.00198 -0.02755 0.00000 -0.02892 1.90988 A2 2.04150 0.00594 0.02614 0.00000 0.02681 2.06830 A3 1.99533 0.00582 0.04370 0.00000 0.04266 2.03799 A4 1.60578 -0.00133 0.01788 0.00000 0.01834 1.62412 A5 2.04773 -0.00065 0.02852 0.00000 0.02853 2.07626 A6 1.79987 -0.01404 -0.09766 0.00000 -0.09567 1.70419 A7 1.97821 0.00074 -0.00758 0.00000 -0.00808 1.97013 A8 2.01322 -0.00158 0.01128 0.00000 0.01154 2.02477 A9 1.53587 0.00131 -0.01786 0.00000 -0.01834 1.51754 A10 1.91689 0.00009 0.00399 0.00000 0.00410 1.92098 A11 1.96370 -0.00509 -0.01450 0.00000 -0.01452 1.94918 A12 2.03234 0.00460 0.02082 0.00000 0.02071 2.05305 A13 2.04163 0.00594 0.02605 0.00000 0.02669 2.06832 A14 1.60576 -0.00134 0.01796 0.00000 0.01849 1.62425 A15 1.79948 -0.01403 -0.09761 0.00000 -0.09563 1.70385 A16 1.93953 0.00198 -0.02782 0.00000 -0.02920 1.91032 A17 1.99521 0.00581 0.04356 0.00000 0.04256 2.03777 A18 2.04732 -0.00065 0.02891 0.00000 0.02889 2.07621 A19 1.53577 0.00135 -0.01798 0.00000 -0.01849 1.51728 A20 1.96321 -0.00507 -0.01459 0.00000 -0.01458 1.94863 A21 2.03276 0.00457 0.02079 0.00000 0.02069 2.05345 A22 1.97758 0.00073 -0.00727 0.00000 -0.00777 1.96982 A23 2.01406 -0.00162 0.01112 0.00000 0.01139 2.02545 A24 1.91681 0.00010 0.00404 0.00000 0.00414 1.92095 A25 2.10162 -0.00838 0.10180 0.00000 0.10680 2.20842 A26 2.00123 -0.00057 0.05303 0.00000 0.06459 2.06582 A27 1.34191 0.01403 0.09771 0.00000 0.09573 1.43765 A28 1.93256 0.00714 -0.00984 0.00000 -0.06247 1.87009 A29 1.82611 -0.00350 -0.09541 0.00000 -0.11263 1.71348 A30 2.20799 -0.01025 -0.08620 0.00000 -0.10441 2.10358 A31 1.34193 0.01405 0.09756 0.00000 0.09557 1.43749 A32 2.10197 -0.00840 0.10195 0.00000 0.10691 2.20888 A33 2.00105 -0.00058 0.05295 0.00000 0.06453 2.06558 A34 1.82598 -0.00350 -0.09517 0.00000 -0.11233 1.71365 A35 2.20813 -0.01027 -0.08637 0.00000 -0.10457 2.10356 A36 1.93247 0.00715 -0.00989 0.00000 -0.06252 1.86994 D1 2.20440 -0.00158 -0.00474 0.00000 -0.00480 2.19960 D2 -0.02660 -0.00095 -0.01369 0.00000 -0.01366 -0.04027 D3 -2.09410 -0.00647 -0.03039 0.00000 -0.02994 -2.12403 D4 -1.98457 0.00488 0.02571 0.00000 0.02520 -1.95937 D5 2.06761 0.00552 0.01676 0.00000 0.01634 2.08395 D6 0.00012 -0.00001 0.00006 0.00000 0.00006 0.00018 D7 -0.13640 -0.01198 -0.06992 0.00000 -0.06939 -0.20579 D8 -2.36740 -0.01135 -0.07887 0.00000 -0.07826 -2.44566 D9 1.84829 -0.01687 -0.09557 0.00000 -0.09453 1.75376 D10 -0.00098 0.00001 0.00021 0.00000 0.00020 -0.00078 D11 2.00601 0.00316 -0.01480 0.00000 -0.01509 1.99092 D12 -2.20643 -0.00024 0.00406 0.00000 0.00434 -2.20209 D13 -2.00710 -0.00314 0.01495 0.00000 0.01522 -1.99188 D14 -0.00012 0.00001 -0.00006 0.00000 -0.00006 -0.00018 D15 2.07063 -0.00340 0.01880 0.00000 0.01937 2.09000 D16 2.20483 0.00026 -0.00343 0.00000 -0.00378 2.20105 D17 -2.07136 0.00341 -0.01844 0.00000 -0.01907 -2.09043 D18 -0.00061 0.00001 0.00042 0.00000 0.00036 -0.00025 D19 0.49997 -0.00414 0.07132 0.00000 0.07312 0.57309 D20 -1.87625 -0.00500 -0.07606 0.00000 -0.07758 -1.95382 D21 2.23544 0.00074 -0.01082 0.00000 -0.01214 2.22330 D22 2.81575 0.00477 0.10438 0.00000 0.11050 2.92625 D23 0.43954 0.00391 -0.04300 0.00000 -0.04020 0.39934 D24 -1.73196 0.00965 0.02224 0.00000 0.02524 -1.70672 D25 -1.73503 -0.00488 0.08195 0.00000 0.08504 -1.64999 D26 2.17194 -0.00574 -0.06544 0.00000 -0.06566 2.10628 D27 0.00044 0.00000 -0.00020 0.00000 -0.00022 0.00022 D28 -0.00011 0.00001 -0.00005 0.00000 -0.00005 -0.00016 D29 -1.99772 -0.00063 0.01856 0.00000 0.01815 -1.97957 D30 2.05089 -0.00010 0.00757 0.00000 0.00726 2.05815 D31 1.99830 0.00062 -0.01897 0.00000 -0.01855 1.97975 D32 0.00069 -0.00001 -0.00036 0.00000 -0.00035 0.00034 D33 -2.23388 0.00052 -0.01135 0.00000 -0.01124 -2.24512 D34 -2.05012 0.00009 -0.00793 0.00000 -0.00762 -2.05774 D35 2.23546 -0.00054 0.01069 0.00000 0.01057 2.24603 D36 0.00088 -0.00001 -0.00031 0.00000 -0.00031 0.00057 D37 0.00012 -0.00001 0.00006 0.00000 0.00006 0.00018 D38 1.98413 -0.00486 -0.02566 0.00000 -0.02515 1.95898 D39 -2.06799 -0.00551 -0.01650 0.00000 -0.01606 -2.08405 D40 2.09466 0.00645 0.03040 0.00000 0.02993 2.12460 D41 -2.20450 0.00160 0.00468 0.00000 0.00472 -2.19979 D42 0.02656 0.00095 0.01384 0.00000 0.01381 0.04037 D43 -1.84753 0.01684 0.09551 0.00000 0.09446 -1.75307 D44 0.13648 0.01199 0.06979 0.00000 0.06925 0.20573 D45 2.36755 0.01134 0.07895 0.00000 0.07834 2.44589 D46 0.00044 0.00000 -0.00020 0.00000 -0.00022 0.00022 D47 1.73572 0.00489 -0.08213 0.00000 -0.08523 1.65048 D48 -2.17121 0.00575 0.06528 0.00000 0.06551 -2.10570 D49 -2.23437 -0.00075 0.01060 0.00000 0.01186 -2.22251 D50 -0.49909 0.00414 -0.07134 0.00000 -0.07315 -0.57224 D51 1.87717 0.00500 0.07607 0.00000 0.07760 1.95476 D52 1.73248 -0.00965 -0.02229 0.00000 -0.02537 1.70711 D53 -2.81543 -0.00475 -0.10423 0.00000 -0.11038 -2.92581 D54 -0.43918 -0.00389 0.04318 0.00000 0.04037 -0.39881 D55 -0.00041 0.00000 0.00021 0.00000 0.00022 -0.00020 D56 -2.06815 0.00591 -0.14590 0.00000 -0.13128 -2.19943 D57 1.93908 0.00879 0.14777 0.00000 0.12888 2.06796 D58 2.06695 -0.00590 0.14628 0.00000 0.13165 2.19860 D59 -0.00079 0.00001 0.00017 0.00000 0.00015 -0.00064 D60 -2.27674 0.00289 0.29384 0.00000 0.26032 -2.01643 D61 -1.94012 -0.00879 -0.14751 0.00000 -0.12861 -2.06873 D62 2.27533 -0.00288 -0.29362 0.00000 -0.26011 2.01522 D63 -0.00062 0.00000 0.00005 0.00000 0.00005 -0.00057 Item Value Threshold Converged? Maximum Force 0.053324 0.000450 NO RMS Force 0.008806 0.000300 NO Maximum Displacement 0.559869 0.001800 NO RMS Displacement 0.119664 0.001200 NO Predicted change in Energy=-3.817955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226025 -0.639172 -0.715927 2 1 0 0.349527 -1.396196 -1.280834 3 6 0 0.535870 0.726772 -0.751244 4 1 0 -0.077613 1.541238 -1.111692 5 1 0 1.489668 0.725304 -1.263490 6 6 0 -0.212331 -0.695509 0.665865 7 1 0 0.373005 -1.495914 1.155737 8 6 0 0.551509 0.663582 0.797372 9 1 0 -0.054331 1.445473 1.234723 10 1 0 1.515268 0.621707 1.288871 11 6 0 -1.772787 -0.645828 -0.908364 12 1 0 -2.409833 -1.531760 -1.095720 13 1 0 -2.241809 0.210635 -1.432509 14 6 0 -1.755444 -0.718648 0.887229 15 1 0 -2.390013 -1.616937 1.014691 16 1 0 -2.213120 0.092453 1.487923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106104 0.000000 3 C 1.564460 2.195947 0.000000 4 H 2.221001 2.973143 1.081498 0.000000 5 H 2.259474 2.408523 1.082649 1.773460 0.000000 6 C 1.383008 2.143895 2.142636 2.860227 2.939034 7 H 2.143822 2.438724 2.933162 3.816882 3.468920 8 C 2.142849 2.932989 1.549984 2.193308 2.265194 9 H 2.860115 3.816571 2.192928 2.348484 3.023846 10 H 2.939581 3.469045 2.265465 3.024155 2.554591 11 C 1.558701 2.281667 2.690467 2.774566 3.556646 12 H 2.389554 2.768882 3.727840 3.857826 4.508723 13 H 2.301966 3.052857 2.906204 2.560699 3.770594 14 C 2.217104 3.096849 3.166063 3.452230 4.152270 15 H 2.938351 3.580956 4.143947 4.454523 5.072290 16 H 3.056269 4.055768 3.601830 3.662973 4.656331 6 7 8 9 10 6 C 0.000000 7 H 1.106002 0.000000 8 C 1.564568 2.196295 0.000000 9 H 2.220893 2.973316 1.081514 0.000000 10 H 2.260043 2.409732 1.082662 1.773461 0.000000 11 C 2.217135 3.096383 3.166456 3.452455 4.152806 12 H 2.937944 3.579739 4.144016 4.454578 5.072486 13 H 3.056641 4.055686 3.602799 3.663879 4.657309 14 C 1.559082 2.281784 2.690849 2.774519 3.557447 15 H 2.390191 2.769262 3.728344 3.857742 4.509759 16 H 2.302135 3.053081 2.906239 2.560301 3.771023 11 12 13 14 15 11 C 0.000000 12 H 1.107161 0.000000 13 H 1.108259 1.782582 0.000000 14 C 1.797152 2.240861 2.545840 0.000000 15 H 2.241018 2.112222 3.057903 1.107180 0.000000 16 H 2.545809 3.058100 2.922964 1.108235 1.782485 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 -0.005752 0.691525 0.543729 2 1 0 -0.114013 1.219569 1.509605 3 6 0 -1.352031 0.775102 -0.248788 4 1 0 -1.228665 1.174308 -1.246313 5 1 0 -2.168564 1.277658 0.254044 6 6 0 -0.006073 -0.691483 0.543936 7 1 0 -0.113811 -1.219155 1.509957 8 6 0 -1.352616 -0.774881 -0.248365 9 1 0 -1.229182 -1.174176 -1.245862 10 1 0 -2.169654 -1.276933 0.254178 11 6 0 1.335485 0.898412 -0.222970 12 1 0 2.334612 1.055659 0.227389 13 1 0 1.314943 1.461491 -1.177307 14 6 0 1.335264 -0.898740 -0.223265 15 1 0 2.334632 -1.056564 0.226405 16 1 0 1.314037 -1.461472 -1.177763 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2081472 3.7649946 2.8944854 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 241.5684059584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.607857836 A.U. after 12 cycles Convg = 0.6505D-08 -V/T = 2.0012 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 0.017457313 -0.028280965 -0.156408384 2 1 -0.013822172 0.005476587 0.005815083 3 6 -0.014598689 0.009950085 -0.015241525 4 1 0.002773613 0.001403379 -0.003010208 5 1 -0.001775263 -0.002041388 0.002589248 6 6 0.020355949 -0.040944651 0.153230537 7 1 -0.013876123 0.005911103 -0.005042159 8 6 -0.014450261 0.008691984 0.016224260 9 1 0.002844807 0.001142129 0.003099049 10 1 -0.001840651 -0.001871408 -0.002737447 11 6 -0.034780603 0.022401757 0.050343842 12 1 0.031100807 0.005576592 -0.014967930 13 1 0.012538007 -0.009634745 0.012729152 14 6 -0.035620048 0.026422070 -0.047676306 15 1 0.031425426 0.004344734 0.014761298 16 1 0.012267887 -0.008547265 -0.013708510 ------------------------------------------------------------------- Cartesian Forces: Max 0.156408384 RMS 0.036674453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.079595500 RMS 0.012077573 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.01193 0.01653 0.02131 0.02248 Eigenvalues --- 0.02761 0.03273 0.03302 0.03547 0.04335 Eigenvalues --- 0.04407 0.04508 0.04516 0.05011 0.05597 Eigenvalues --- 0.05706 0.06086 0.06131 0.06566 0.06600 Eigenvalues --- 0.07799 0.07813 0.08090 0.09143 0.11317 Eigenvalues --- 0.17189 0.19780 0.24011 0.25872 0.25908 Eigenvalues --- 0.27692 0.32860 0.35924 0.35926 0.35926 Eigenvalues --- 0.35926 0.35927 0.36202 0.37229 0.37230 Eigenvalues --- 0.37230 0.681921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.83684173D-02 EMin= 2.31726781D-03 Quartic linear search produced a step of -0.13512. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.03492635 RMS(Int)= 0.00250938 Iteration 2 RMS(Cart)= 0.00211125 RMS(Int)= 0.00122735 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00122733 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09023 -0.01391 -0.00221 -0.00059 -0.00280 2.08743 R2 2.95640 -0.00033 0.00062 -0.00259 -0.00195 2.95445 R3 2.61351 0.07960 0.01606 0.09755 0.11559 2.72909 R4 2.94552 -0.01456 -0.00175 0.00686 0.00522 2.95074 R5 2.04374 0.00049 -0.00008 0.00044 0.00036 2.04409 R6 2.04591 -0.00279 -0.00018 -0.00151 -0.00169 2.04422 R7 2.92904 0.04064 0.00140 0.01565 0.01642 2.94547 R8 2.09004 -0.01385 -0.00220 -0.00058 -0.00278 2.08726 R9 2.95661 -0.00040 0.00061 -0.00242 -0.00179 2.95482 R10 2.94624 -0.01466 -0.00178 0.00697 0.00531 2.95154 R11 2.04376 0.00049 -0.00008 0.00043 0.00035 2.04412 R12 2.04593 -0.00281 -0.00018 -0.00152 -0.00170 2.04424 R13 2.09223 -0.01982 -0.00322 0.00678 0.00357 2.09580 R14 2.09431 -0.01877 -0.00331 0.00590 0.00259 2.09690 R15 3.39613 -0.00198 0.09013 -0.25891 -0.17014 3.22599 R16 2.09227 -0.01984 -0.00322 0.00679 0.00357 2.09584 R17 2.09426 -0.01875 -0.00331 0.00590 0.00259 2.09685 A1 1.90988 0.00649 0.00391 0.01263 0.01665 1.92654 A2 2.06830 0.00796 -0.00362 0.02635 0.02278 2.09108 A3 2.03799 0.00544 -0.00576 0.03535 0.02991 2.06790 A4 1.62412 -0.00658 -0.00248 -0.01367 -0.01660 1.60752 A5 2.07626 -0.00396 -0.00385 -0.01543 -0.02043 2.05583 A6 1.70419 -0.01332 0.01293 -0.06141 -0.04899 1.65520 A7 1.97013 0.00047 0.00109 -0.00049 0.00057 1.97070 A8 2.02477 -0.00417 -0.00156 -0.00569 -0.00748 2.01729 A9 1.51754 0.00655 0.00248 0.01374 0.01667 1.53420 A10 1.92098 0.00088 -0.00055 -0.00180 -0.00230 1.91868 A11 1.94918 -0.00706 0.00196 -0.01072 -0.00874 1.94044 A12 2.05305 0.00384 -0.00280 0.00711 0.00408 2.05713 A13 2.06832 0.00797 -0.00361 0.02643 0.02287 2.09119 A14 1.62425 -0.00660 -0.00250 -0.01398 -0.01693 1.60732 A15 1.70385 -0.01329 0.01292 -0.06130 -0.04889 1.65496 A16 1.91032 0.00650 0.00395 0.01260 0.01667 1.92699 A17 2.03777 0.00543 -0.00575 0.03526 0.02984 2.06761 A18 2.07621 -0.00398 -0.00390 -0.01522 -0.02028 2.05593 A19 1.51728 0.00663 0.00250 0.01391 0.01686 1.53414 A20 1.94863 -0.00704 0.00197 -0.01081 -0.00883 1.93980 A21 2.05345 0.00379 -0.00280 0.00699 0.00396 2.05741 A22 1.96982 0.00045 0.00105 -0.00028 0.00074 1.97055 A23 2.02545 -0.00421 -0.00154 -0.00600 -0.00777 2.01769 A24 1.92095 0.00090 -0.00056 -0.00167 -0.00217 1.91878 A25 2.20842 -0.01462 -0.01443 -0.05501 -0.07361 2.13481 A26 2.06582 -0.00115 -0.00873 -0.08027 -0.09154 1.97428 A27 1.43765 0.01328 -0.01294 0.06143 0.04901 1.48665 A28 1.87009 0.00842 0.00844 0.08201 0.08806 1.95815 A29 1.71348 0.00475 0.01522 0.03267 0.05285 1.76633 A30 2.10358 -0.01063 0.01411 -0.02509 -0.00868 2.09490 A31 1.43749 0.01333 -0.01291 0.06128 0.04887 1.48636 A32 2.20888 -0.01464 -0.01445 -0.05482 -0.07341 2.13547 A33 2.06558 -0.00115 -0.00872 -0.08029 -0.09155 1.97403 A34 1.71365 0.00472 0.01518 0.03270 0.05282 1.76647 A35 2.10356 -0.01065 0.01413 -0.02530 -0.00887 2.09469 A36 1.86994 0.00845 0.00845 0.08204 0.08812 1.95807 D1 2.19960 -0.00281 0.00065 -0.02051 -0.01998 2.17962 D2 -0.04027 -0.00069 0.00185 -0.01218 -0.01037 -0.05064 D3 -2.12403 -0.00763 0.00405 -0.02630 -0.02216 -2.14619 D4 -1.95937 0.00480 -0.00341 0.00582 0.00221 -1.95716 D5 2.08395 0.00692 -0.00221 0.01415 0.01182 2.09576 D6 0.00018 -0.00001 -0.00001 0.00003 0.00003 0.00021 D7 -0.20579 -0.01495 0.00938 -0.07527 -0.06559 -0.27139 D8 -2.44566 -0.01283 0.01057 -0.06693 -0.05599 -2.50164 D9 1.75376 -0.01976 0.01277 -0.08105 -0.06778 1.68598 D10 -0.00078 0.00001 -0.00003 0.00016 0.00013 -0.00065 D11 1.99092 0.00598 0.00204 0.01431 0.01612 2.00703 D12 -2.20209 -0.00113 -0.00059 -0.01224 -0.01242 -2.21450 D13 -1.99188 -0.00596 -0.00206 -0.01419 -0.01601 -2.00789 D14 -0.00018 0.00001 0.00001 -0.00003 -0.00003 -0.00021 D15 2.09000 -0.00710 -0.00262 -0.02659 -0.02856 2.06144 D16 2.20105 0.00113 0.00051 0.01254 0.01265 2.21370 D17 -2.09043 0.00710 0.00258 0.02670 0.02864 -2.06180 D18 -0.00025 -0.00001 -0.00005 0.00015 0.00010 -0.00015 D19 0.57309 -0.01361 -0.00988 -0.08275 -0.09077 0.48232 D20 -1.95382 -0.00197 0.01048 -0.00120 0.00812 -1.94571 D21 2.22330 0.00315 0.00164 0.00713 0.00813 2.23143 D22 2.92625 -0.00059 -0.01493 -0.03542 -0.04918 2.87708 D23 0.39934 0.01106 0.00543 0.04613 0.04971 0.44904 D24 -1.70672 0.01617 -0.00341 0.05447 0.04972 -1.65701 D25 -1.64999 -0.01675 -0.01149 -0.09000 -0.09898 -1.74896 D26 2.10628 -0.00511 0.00887 -0.00844 -0.00009 2.10619 D27 0.00022 0.00001 0.00003 -0.00011 -0.00008 0.00014 D28 -0.00016 0.00001 0.00001 -0.00004 -0.00003 -0.00019 D29 -1.97957 -0.00239 -0.00245 -0.00420 -0.00663 -1.98620 D30 2.05815 -0.00027 -0.00098 0.00244 0.00157 2.05972 D31 1.97975 0.00239 0.00251 0.00385 0.00633 1.98608 D32 0.00034 -0.00001 0.00005 -0.00031 -0.00027 0.00007 D33 -2.24512 0.00212 0.00152 0.00632 0.00793 -2.23719 D34 -2.05774 0.00027 0.00103 -0.00279 -0.00187 -2.05961 D35 2.24603 -0.00213 -0.00143 -0.00695 -0.00846 2.23757 D36 0.00057 -0.00001 0.00004 -0.00031 -0.00027 0.00030 D37 0.00018 -0.00001 -0.00001 0.00003 0.00003 0.00021 D38 1.95898 -0.00477 0.00340 -0.00576 -0.00215 1.95683 D39 -2.08405 -0.00692 0.00217 -0.01399 -0.01169 -2.09573 D40 2.12460 0.00760 -0.00404 0.02630 0.02216 2.14676 D41 -2.19979 0.00284 -0.00064 0.02051 0.01999 -2.17980 D42 0.04037 0.00068 -0.00187 0.01228 0.01045 0.05082 D43 -1.75307 0.01973 -0.01276 0.08114 0.06787 -1.68520 D44 0.20573 0.01497 -0.00936 0.07534 0.06569 0.27143 D45 2.44589 0.01281 -0.01059 0.06711 0.05616 2.50205 D46 0.00022 0.00001 0.00003 -0.00011 -0.00008 0.00014 D47 1.65048 0.01677 0.01152 0.08974 0.09876 1.74925 D48 -2.10570 0.00512 -0.00885 0.00853 0.00019 -2.10551 D49 -2.22251 -0.00316 -0.00160 -0.00748 -0.00844 -2.23095 D50 -0.57224 0.01360 0.00988 0.08238 0.09040 -0.48184 D51 1.95476 0.00196 -0.01049 0.00116 -0.00817 1.94659 D52 1.70711 -0.01618 0.00343 -0.05493 -0.05017 1.65694 D53 -2.92581 0.00059 0.01492 0.03492 0.04868 -2.87714 D54 -0.39881 -0.01106 -0.00545 -0.04629 -0.04990 -0.44871 D55 -0.00020 -0.00001 -0.00003 0.00009 0.00007 -0.00013 D56 -2.19943 0.01403 0.01774 0.05265 0.06906 -2.13038 D57 2.06796 0.00482 -0.01741 -0.06167 -0.07933 1.98863 D58 2.19860 -0.01403 -0.01779 -0.05265 -0.06910 2.12950 D59 -0.00064 0.00001 -0.00002 -0.00009 -0.00011 -0.00075 D60 -2.01643 -0.00920 -0.03518 -0.11441 -0.14849 -2.16492 D61 -2.06873 -0.00483 0.01738 0.06171 0.07934 -1.98939 D62 2.01522 0.00921 0.03515 0.11427 0.14833 2.16355 D63 -0.00057 0.00001 -0.00001 -0.00005 -0.00006 -0.00063 Item Value Threshold Converged? Maximum Force 0.079595 0.000450 NO RMS Force 0.012078 0.000300 NO Maximum Displacement 0.123738 0.001800 NO RMS Displacement 0.035300 0.001200 NO Predicted change in Energy=-2.475405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229825 -0.656196 -0.747101 2 1 0 0.334384 -1.403740 -1.332793 3 6 0 0.515757 0.717974 -0.755814 4 1 0 -0.104484 1.531401 -1.107504 5 1 0 1.466896 0.730087 -1.270968 6 6 0 -0.215608 -0.715087 0.695801 7 1 0 0.358827 -1.507680 1.207470 8 6 0 0.531481 0.654440 0.801485 9 1 0 -0.081101 1.436195 1.230060 10 1 0 1.492688 0.625613 1.296924 11 6 0 -1.786912 -0.640386 -0.862875 12 1 0 -2.372323 -1.549376 -1.109900 13 1 0 -2.176330 0.261856 -1.378231 14 6 0 -1.770561 -0.709760 0.842756 15 1 0 -2.352522 -1.635828 1.026492 16 1 0 -2.148827 0.147689 1.436829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104621 0.000000 3 C 1.563429 2.206234 0.000000 4 H 2.220627 2.976309 1.081688 0.000000 5 H 2.252794 2.416531 1.081756 1.771457 0.000000 6 C 1.444173 2.211770 2.166967 2.882875 2.964377 7 H 2.211761 2.542506 2.971977 3.848347 3.518249 8 C 2.166904 2.971547 1.558674 2.194937 2.275035 9 H 2.882600 3.847866 2.194488 2.339619 3.024901 10 H 2.964477 3.517862 2.275227 3.025340 2.570146 11 C 1.561466 2.302918 2.675611 2.758092 3.554153 12 H 2.349402 2.719770 3.688802 3.825479 4.467829 13 H 2.242772 3.013297 2.800497 2.444910 3.674757 14 C 2.214584 3.105707 3.133864 3.406190 4.125787 15 H 2.934477 3.583232 4.116312 4.431586 5.046170 16 H 3.016347 4.030394 3.497559 3.545085 4.554647 6 7 8 9 10 6 C 0.000000 7 H 1.104529 0.000000 8 C 1.563623 2.206671 0.000000 9 H 2.220707 2.976650 1.081700 0.000000 10 H 2.253243 2.417557 1.081763 1.771532 0.000000 11 C 2.214508 3.105274 3.133946 3.406223 4.125926 12 H 2.933941 3.582055 4.116099 4.431562 5.045958 13 H 3.016696 4.030401 3.498217 3.545736 4.555269 14 C 1.561890 2.303038 2.676218 2.758514 3.555036 15 H 2.350217 2.720403 3.689638 3.825979 4.469104 16 H 2.242953 3.013500 2.800805 2.445096 3.675407 11 12 13 14 15 11 C 0.000000 12 H 1.109049 0.000000 13 H 1.109630 1.841460 0.000000 14 C 1.707119 2.209058 2.457940 0.000000 15 H 2.209191 2.138232 3.068378 1.109072 0.000000 16 H 2.457780 3.068519 2.817509 1.109606 1.841413 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 -0.000950 0.721979 0.558248 2 1 0 -0.100536 1.271166 1.511487 3 6 0 -1.340578 0.779355 -0.245752 4 1 0 -1.214682 1.169959 -1.246565 5 1 0 -2.159905 1.285220 0.247198 6 6 0 -0.000965 -0.722194 0.558320 7 1 0 -0.099926 -1.271340 1.511542 8 6 0 -1.340935 -0.779319 -0.245503 9 1 0 -1.215111 -1.169659 -1.246441 10 1 0 -2.160524 -1.284926 0.247290 11 6 0 1.333999 0.853569 -0.240984 12 1 0 2.302688 1.069087 0.254176 13 1 0 1.217953 1.409051 -1.194531 14 6 0 1.334249 -0.853550 -0.241335 15 1 0 2.303364 -1.069144 0.253009 16 1 0 1.217755 -1.408458 -1.195134 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2080264 3.7962804 2.9354016 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 241.7794292627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.638659189 A.U. after 10 cycles Convg = 0.6881D-08 -V/T = 2.0016 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 0.018635231 -0.027273595 -0.094743148 2 1 -0.014421676 0.005229422 0.006920088 3 6 -0.013923377 0.008369035 -0.009161207 4 1 0.002576313 0.001212403 -0.003701854 5 1 -0.000525569 -0.001563557 0.003137301 6 6 0.020343507 -0.034845843 0.091802441 7 1 -0.014486005 0.005766115 -0.006165918 8 6 -0.013891013 0.007638079 0.010075874 9 1 0.002662033 0.000887629 0.003798622 10 1 -0.000601274 -0.001328770 -0.003258188 11 6 -0.017464695 0.018885309 0.031456215 12 1 0.023075670 0.014905560 -0.013665881 13 1 0.001401802 -0.017079850 0.012420075 14 6 -0.017927170 0.021458527 -0.029526328 15 1 0.023408930 0.013744422 0.014387213 16 1 0.001137294 -0.016004886 -0.013775306 ------------------------------------------------------------------- Cartesian Forces: Max 0.094743148 RMS 0.023954314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046218690 RMS 0.008493428 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.08D-02 DEPred=-2.48D-02 R= 1.24D+00 SS= 1.41D+00 RLast= 5.03D-01 DXNew= 8.4853D-01 1.5089D+00 Trust test= 1.24D+00 RLast= 5.03D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.01113 0.02063 0.02389 0.02485 Eigenvalues --- 0.02802 0.03278 0.03424 0.03813 0.04377 Eigenvalues --- 0.04478 0.04612 0.04638 0.04945 0.05648 Eigenvalues --- 0.06018 0.06192 0.06430 0.06496 0.06837 Eigenvalues --- 0.07494 0.07884 0.08465 0.08608 0.09607 Eigenvalues --- 0.17082 0.17694 0.24041 0.25671 0.25878 Eigenvalues --- 0.25926 0.32689 0.35924 0.35926 0.35926 Eigenvalues --- 0.35927 0.35936 0.36026 0.37227 0.37230 Eigenvalues --- 0.37230 0.428391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.74757213D-02 EMin= 2.31819372D-03 Quartic linear search produced a step of 1.36698. Iteration 1 RMS(Cart)= 0.06823507 RMS(Int)= 0.01285133 Iteration 2 RMS(Cart)= 0.00857338 RMS(Int)= 0.00645262 Iteration 3 RMS(Cart)= 0.00018840 RMS(Int)= 0.00644969 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00644969 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00644969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08743 -0.01457 -0.00383 -0.03343 -0.03726 2.05017 R2 2.95445 0.00059 -0.00266 0.00424 0.00159 2.95604 R3 2.72909 0.04622 0.15800 0.05332 0.22511 2.95420 R4 2.95074 -0.00892 0.00714 0.02312 0.03030 2.98104 R5 2.04409 0.00064 0.00049 0.00193 0.00242 2.04652 R6 2.04422 -0.00197 -0.00231 -0.00193 -0.00423 2.03999 R7 2.94547 0.02333 0.02245 0.00685 0.02433 2.96980 R8 2.08726 -0.01453 -0.00380 -0.03336 -0.03716 2.05009 R9 2.95482 0.00051 -0.00244 0.00394 0.00151 2.95633 R10 2.95154 -0.00903 0.00725 0.02268 0.02996 2.98151 R11 2.04412 0.00064 0.00048 0.00193 0.00241 2.04653 R12 2.04424 -0.00199 -0.00232 -0.00195 -0.00427 2.03996 R13 2.09580 -0.02135 0.00488 -0.04056 -0.03568 2.06011 R14 2.09690 -0.02015 0.00354 -0.03952 -0.03598 2.06092 R15 3.22599 -0.00215 -0.23257 -0.00404 -0.24543 2.98056 R16 2.09584 -0.02138 0.00489 -0.04064 -0.03575 2.06009 R17 2.09685 -0.02013 0.00354 -0.03950 -0.03596 2.06089 A1 1.92654 0.00655 0.02277 0.05636 0.07902 2.00556 A2 2.09108 0.00483 0.03114 0.01598 0.04600 2.13708 A3 2.06790 0.00370 0.04088 0.00365 0.04632 2.11422 A4 1.60752 -0.00390 -0.02269 -0.00823 -0.03408 1.57344 A5 2.05583 -0.00665 -0.02792 -0.06953 -0.10187 1.95396 A6 1.65520 -0.00796 -0.06697 -0.01040 -0.07993 1.57528 A7 1.97070 0.00070 0.00078 0.00737 0.00713 1.97783 A8 2.01729 -0.00259 -0.01023 -0.00518 -0.01636 2.00093 A9 1.53420 0.00387 0.02279 0.00811 0.03405 1.56825 A10 1.91868 0.00027 -0.00314 -0.00288 -0.00543 1.91325 A11 1.94044 -0.00362 -0.01195 0.01677 0.00532 1.94575 A12 2.05713 0.00177 0.00557 -0.02122 -0.01821 2.03892 A13 2.09119 0.00482 0.03126 0.01587 0.04600 2.13719 A14 1.60732 -0.00387 -0.02314 -0.00761 -0.03389 1.57343 A15 1.65496 -0.00797 -0.06683 -0.01042 -0.07980 1.57516 A16 1.92699 0.00653 0.02279 0.05603 0.07871 2.00570 A17 2.06761 0.00372 0.04078 0.00394 0.04651 2.11412 A18 2.05593 -0.00667 -0.02772 -0.06987 -0.10201 1.95392 A19 1.53414 0.00389 0.02305 0.00774 0.03393 1.56807 A20 1.93980 -0.00358 -0.01207 0.01743 0.00585 1.94565 A21 2.05741 0.00174 0.00542 -0.02134 -0.01847 2.03895 A22 1.97055 0.00070 0.00101 0.00743 0.00740 1.97796 A23 2.01769 -0.00261 -0.01062 -0.00533 -0.01690 2.00079 A24 1.91878 0.00027 -0.00296 -0.00297 -0.00533 1.91344 A25 2.13481 -0.01212 -0.10062 -0.04166 -0.16117 1.97364 A26 1.97428 0.00438 -0.12513 0.10286 -0.02775 1.94654 A27 1.48665 0.00793 0.06699 0.01026 0.07982 1.56647 A28 1.95815 0.00062 0.12038 -0.09385 0.00399 1.96214 A29 1.76633 0.00697 0.07224 0.09160 0.18226 1.94859 A30 2.09490 -0.00716 -0.01186 -0.05091 -0.06068 2.03422 A31 1.48636 0.00801 0.06681 0.01055 0.07991 1.56628 A32 2.13547 -0.01215 -0.10035 -0.04202 -0.16127 1.97420 A33 1.97403 0.00436 -0.12515 0.10284 -0.02777 1.94626 A34 1.76647 0.00692 0.07221 0.09151 0.18217 1.94864 A35 2.09469 -0.00716 -0.01213 -0.05071 -0.06075 2.03394 A36 1.95807 0.00066 0.12047 -0.09378 0.00419 1.96226 D1 2.17962 -0.00323 -0.02731 -0.05291 -0.08146 2.09816 D2 -0.05064 -0.00193 -0.01417 -0.05097 -0.06563 -0.11626 D3 -2.14619 -0.00539 -0.03029 -0.03002 -0.05900 -2.20520 D4 -1.95716 0.00215 0.00302 -0.02305 -0.02258 -1.97975 D5 2.09576 0.00345 0.01615 -0.02111 -0.00675 2.08902 D6 0.00021 -0.00001 0.00004 -0.00016 -0.00013 0.00008 D7 -0.27139 -0.00963 -0.08967 -0.04605 -0.13167 -0.40305 D8 -2.50164 -0.00833 -0.07653 -0.04411 -0.11583 -2.61748 D9 1.68598 -0.01179 -0.09265 -0.02316 -0.10921 1.57677 D10 -0.00065 0.00001 0.00018 0.00019 0.00037 -0.00029 D11 2.00703 0.00678 0.02203 0.06697 0.08819 2.09523 D12 -2.21450 -0.00108 -0.01698 -0.00519 -0.01952 -2.23402 D13 -2.00789 -0.00676 -0.02189 -0.06662 -0.08770 -2.09559 D14 -0.00021 0.00001 -0.00004 0.00016 0.00012 -0.00008 D15 2.06144 -0.00784 -0.03904 -0.07200 -0.10758 1.95386 D16 2.21370 0.00108 0.01729 0.00527 0.01991 2.23361 D17 -2.06180 0.00785 0.03914 0.07206 0.10774 -1.95406 D18 -0.00015 -0.00001 0.00014 -0.00010 0.00003 -0.00012 D19 0.48232 -0.01086 -0.12408 -0.09943 -0.21186 0.27047 D20 -1.94571 -0.00163 0.01110 -0.02115 -0.01552 -1.96122 D21 2.23143 0.00202 0.01111 0.01424 0.02041 2.25183 D22 2.87708 -0.00330 -0.06722 -0.08956 -0.15059 2.72649 D23 0.44904 0.00594 0.06795 -0.01128 0.04575 0.49480 D24 -1.65701 0.00958 0.06796 0.02411 0.08168 -1.57533 D25 -1.74896 -0.01288 -0.13530 -0.11358 -0.23228 -1.98124 D26 2.10619 -0.00364 -0.00012 -0.03529 -0.03594 2.07025 D27 0.00014 0.00001 -0.00011 0.00009 -0.00002 0.00012 D28 -0.00019 0.00001 -0.00004 0.00014 0.00011 -0.00008 D29 -1.98620 -0.00186 -0.00906 -0.01330 -0.02307 -2.00927 D30 2.05972 -0.00034 0.00214 -0.00665 -0.00452 2.05519 D31 1.98608 0.00187 0.00865 0.01361 0.02298 2.00906 D32 0.00007 0.00000 -0.00036 0.00017 -0.00020 -0.00013 D33 -2.23719 0.00153 0.01084 0.00681 0.01834 -2.21885 D34 -2.05961 0.00034 -0.00255 0.00653 0.00400 -2.05561 D35 2.23757 -0.00153 -0.01157 -0.00692 -0.01918 2.21839 D36 0.00030 -0.00001 -0.00037 -0.00027 -0.00064 -0.00034 D37 0.00021 -0.00001 0.00004 -0.00016 -0.00013 0.00008 D38 1.95683 -0.00212 -0.00294 0.02330 0.02290 1.97973 D39 -2.09573 -0.00345 -0.01598 0.02116 0.00698 -2.08875 D40 2.14676 0.00536 0.03030 0.02978 0.05877 2.20553 D41 -2.17980 0.00326 0.02732 0.05324 0.08180 -2.09800 D42 0.05082 0.00193 0.01429 0.05110 0.06587 0.11669 D43 -1.68520 0.01175 0.09278 0.02254 0.10872 -1.57648 D44 0.27143 0.00965 0.08980 0.04600 0.13175 0.40317 D45 2.50205 0.00831 0.07677 0.04386 0.11583 2.61787 D46 0.00014 0.00001 -0.00011 0.00009 -0.00002 0.00012 D47 1.74925 0.01289 0.13500 0.11390 0.23231 1.98155 D48 -2.10551 0.00362 0.00025 0.03520 0.03596 -2.06955 D49 -2.23095 -0.00201 -0.01154 -0.01405 -0.02064 -2.25159 D50 -0.48184 0.01088 0.12358 0.09975 0.21168 -0.27016 D51 1.94659 0.00161 -0.01117 0.02106 0.01534 1.96192 D52 1.65694 -0.00954 -0.06858 -0.02325 -0.08143 1.57551 D53 -2.87714 0.00335 0.06654 0.09056 0.15090 -2.72624 D54 -0.44871 -0.00592 -0.06821 0.01186 -0.04545 -0.49416 D55 -0.00013 -0.00001 0.00009 -0.00009 0.00001 -0.00012 D56 -2.13038 0.01077 0.09440 0.03864 0.12540 -2.00497 D57 1.98863 0.00866 -0.10844 0.11783 0.00190 1.99053 D58 2.12950 -0.01077 -0.09446 -0.03848 -0.12531 2.00420 D59 -0.00075 0.00001 -0.00015 0.00025 0.00009 -0.00065 D60 -2.16492 -0.00210 -0.20299 0.07944 -0.12341 -2.28833 D61 -1.98939 -0.00866 0.10845 -0.11781 -0.00187 -1.99126 D62 2.16355 0.00212 0.20276 -0.07909 0.12353 2.28707 D63 -0.00063 0.00001 -0.00008 0.00010 0.00002 -0.00061 Item Value Threshold Converged? Maximum Force 0.046219 0.000450 NO RMS Force 0.008493 0.000300 NO Maximum Displacement 0.254406 0.001800 NO RMS Displacement 0.073950 0.001200 NO Predicted change in Energy=-3.349725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206617 -0.714355 -0.809385 2 1 0 0.304153 -1.445764 -1.426776 3 6 0 0.469317 0.695565 -0.762697 4 1 0 -0.172597 1.490833 -1.120912 5 1 0 1.427120 0.752189 -1.257430 6 6 0 -0.191274 -0.778018 0.752540 7 1 0 0.330648 -1.556902 1.298309 8 6 0 0.484921 0.631648 0.807475 9 1 0 -0.149048 1.394776 1.241707 10 1 0 1.452385 0.648327 1.286077 11 6 0 -1.780897 -0.614366 -0.796917 12 1 0 -2.268082 -1.488088 -1.230184 13 1 0 -2.126194 0.318711 -1.243606 14 6 0 -1.765650 -0.678388 0.778953 15 1 0 -2.245629 -1.584416 1.149316 16 1 0 -2.101015 0.215447 1.306162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084904 0.000000 3 C 1.564270 2.248014 0.000000 4 H 2.227344 2.990726 1.082969 0.000000 5 H 2.240668 2.474011 1.079516 1.767293 0.000000 6 C 1.563297 2.332541 2.214446 2.942424 3.000119 7 H 2.332577 2.727479 3.056237 3.923593 3.614686 8 C 2.214539 3.056172 1.571549 2.211154 2.272905 9 H 2.942571 3.923628 2.211087 2.364688 3.023724 10 H 3.000025 3.614308 2.272913 3.023902 2.545752 11 C 1.577501 2.331390 2.603949 2.668982 3.517231 12 H 2.241734 2.580085 3.532737 3.643757 4.321354 13 H 2.222734 3.008905 2.666452 2.281549 3.579683 14 C 2.225914 3.120607 3.042944 3.294363 4.048109 15 H 2.958224 3.627240 4.028032 4.348398 4.974057 16 H 2.988111 4.001675 3.334260 3.352028 4.394067 6 7 8 9 10 6 C 0.000000 7 H 1.084863 0.000000 8 C 1.564422 2.248215 0.000000 9 H 2.227578 2.990939 1.082977 0.000000 10 H 2.240701 2.474162 1.079503 1.767412 0.000000 11 C 2.225870 3.120412 3.043116 3.294779 4.048132 12 H 2.957790 3.626488 4.027947 4.348730 4.973702 13 H 2.988532 4.001915 3.335083 3.353177 4.394789 14 C 1.577746 2.331520 2.604242 2.669373 3.517541 15 H 2.242339 2.580729 3.533228 3.644143 4.321939 16 H 2.222741 3.009031 2.666266 2.281478 3.579726 11 12 13 14 15 11 C 0.000000 12 H 1.090165 0.000000 13 H 1.090592 1.812411 0.000000 14 C 1.577244 2.223664 2.283624 0.000000 15 H 2.223691 2.381555 3.059777 1.090155 0.000000 16 H 2.283420 3.059900 2.551982 1.090578 1.812463 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 -0.001276 0.781643 0.614212 2 1 0 -0.064694 1.363765 1.527519 3 6 0 -1.297686 0.785843 -0.261141 4 1 0 -1.141476 1.182344 -1.256735 5 1 0 -2.146612 1.273162 0.194050 6 6 0 -0.001429 -0.781654 0.614324 7 1 0 -0.064691 -1.363715 1.527632 8 6 0 -1.298037 -0.785706 -0.261008 9 1 0 -1.142123 -1.182344 -1.256603 10 1 0 -2.147006 -1.272589 0.194538 11 6 0 1.306251 0.788518 -0.268304 12 1 0 2.173512 1.190557 0.255799 13 1 0 1.137977 1.276149 -1.229184 14 6 0 1.306192 -0.788726 -0.268489 15 1 0 2.173741 -1.190998 0.254936 16 1 0 1.137278 -1.275833 -1.229507 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0215424 3.9182081 3.0478634 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 242.4640405476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.670344930 A.U. after 11 cycles Convg = 0.9688D-08 -V/T = 2.0016 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 0.002068962 0.000844707 -0.010305970 2 1 -0.008793336 0.000668528 0.001123495 3 6 -0.005360456 0.002112444 -0.000024184 4 1 0.002400991 -0.000893341 -0.003823007 5 1 0.002392632 0.000060703 0.003056002 6 6 0.002164694 0.000035705 0.010324354 7 1 -0.008785996 0.000741220 -0.000885213 8 6 -0.005423371 0.002031654 0.000266194 9 1 0.002483604 -0.001218213 0.003709742 10 1 0.002334584 0.000324235 -0.003084617 11 6 0.010815475 -0.001623271 -0.005830873 12 1 0.000240052 0.008456759 0.000151164 13 1 -0.003868593 -0.009124669 0.003281556 14 6 0.010997182 -0.002016900 0.005405363 15 1 0.000288139 0.008435235 0.000548828 16 1 -0.003954562 -0.008834795 -0.003912835 ------------------------------------------------------------------- Cartesian Forces: Max 0.010997182 RMS 0.004976085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007925998 RMS 0.002469105 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.17D-02 DEPred=-3.35D-02 R= 9.46D-01 SS= 1.41D+00 RLast= 8.97D-01 DXNew= 1.4270D+00 2.6914D+00 Trust test= 9.46D-01 RLast= 8.97D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00978 0.02068 0.02509 0.02806 Eigenvalues --- 0.02863 0.03350 0.03539 0.04360 0.04570 Eigenvalues --- 0.04732 0.04843 0.04855 0.05226 0.05562 Eigenvalues --- 0.05781 0.05983 0.06276 0.06315 0.06802 Eigenvalues --- 0.07188 0.07966 0.09008 0.09976 0.10788 Eigenvalues --- 0.16435 0.16616 0.24091 0.25773 0.25835 Eigenvalues --- 0.26061 0.31757 0.35921 0.35926 0.35926 Eigenvalues --- 0.35927 0.35951 0.36001 0.37229 0.37230 Eigenvalues --- 0.37230 0.406361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.30203399D-03 EMin= 2.31957605D-03 Quartic linear search produced a step of 0.06416. Iteration 1 RMS(Cart)= 0.02793535 RMS(Int)= 0.00089140 Iteration 2 RMS(Cart)= 0.00072762 RMS(Int)= 0.00043497 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00043497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05017 -0.00523 -0.00239 -0.01203 -0.01442 2.03575 R2 2.95604 0.00086 0.00010 0.00276 0.00286 2.95890 R3 2.95420 0.00613 0.01444 0.06146 0.07643 3.03063 R4 2.98104 -0.00737 0.00194 -0.01562 -0.01368 2.96736 R5 2.04652 -0.00081 0.00016 -0.00258 -0.00242 2.04409 R6 2.03999 0.00073 -0.00027 0.00235 0.00208 2.04207 R7 2.96980 0.00207 0.00156 0.00996 0.01143 2.98122 R8 2.05009 -0.00520 -0.00238 -0.01197 -0.01435 2.03574 R9 2.95633 0.00081 0.00010 0.00253 0.00263 2.95896 R10 2.98151 -0.00744 0.00192 -0.01589 -0.01397 2.96754 R11 2.04653 -0.00082 0.00015 -0.00261 -0.00245 2.04408 R12 2.03996 0.00073 -0.00027 0.00236 0.00209 2.04206 R13 2.06011 -0.00695 -0.00229 -0.01202 -0.01431 2.04581 R14 2.06092 -0.00793 -0.00231 -0.01581 -0.01812 2.04280 R15 2.98056 0.00418 -0.01575 0.07069 0.05452 3.03507 R16 2.06009 -0.00695 -0.00229 -0.01202 -0.01432 2.04578 R17 2.06089 -0.00792 -0.00231 -0.01579 -0.01810 2.04279 A1 2.00556 0.00156 0.00507 0.02652 0.03155 2.03711 A2 2.13708 0.00077 0.00295 0.01310 0.01548 2.15256 A3 2.11422 -0.00290 0.00297 -0.04506 -0.04187 2.07235 A4 1.57344 -0.00069 -0.00219 -0.00869 -0.01097 1.56247 A5 1.95396 0.00189 -0.00654 0.01882 0.01212 1.96608 A6 1.57528 -0.00032 -0.00513 0.00153 -0.00372 1.57156 A7 1.97783 -0.00014 0.00046 0.00379 0.00355 1.98138 A8 2.00093 0.00031 -0.00105 -0.00061 -0.00183 1.99910 A9 1.56825 0.00067 0.00218 0.00861 0.01089 1.57914 A10 1.91325 -0.00034 -0.00035 -0.00537 -0.00529 1.90795 A11 1.94575 0.00131 0.00034 0.03822 0.03847 1.98422 A12 2.03892 -0.00163 -0.00117 -0.04123 -0.04247 1.99645 A13 2.13719 0.00077 0.00295 0.01305 0.01543 2.15262 A14 1.57343 -0.00069 -0.00217 -0.00873 -0.01100 1.56243 A15 1.57516 -0.00031 -0.00512 0.00162 -0.00362 1.57153 A16 2.00570 0.00156 0.00505 0.02642 0.03143 2.03713 A17 2.11412 -0.00290 0.00298 -0.04494 -0.04175 2.07237 A18 1.95392 0.00189 -0.00654 0.01880 0.01209 1.96601 A19 1.56807 0.00070 0.00218 0.00881 0.01108 1.57915 A20 1.94565 0.00132 0.00038 0.03831 0.03859 1.98424 A21 2.03895 -0.00164 -0.00118 -0.04129 -0.04255 1.99640 A22 1.97796 -0.00016 0.00047 0.00369 0.00345 1.98141 A23 2.00079 0.00030 -0.00108 -0.00058 -0.00182 1.99897 A24 1.91344 -0.00034 -0.00034 -0.00548 -0.00540 1.90805 A25 1.97364 0.00021 -0.01034 0.04123 0.02978 2.00342 A26 1.94654 0.00326 -0.00178 0.05632 0.05453 2.00106 A27 1.56647 0.00029 0.00512 -0.00162 0.00362 1.57009 A28 1.96214 -0.00281 0.00026 -0.05696 -0.05877 1.90337 A29 1.94859 0.00084 0.01169 0.00030 0.01228 1.96087 A30 2.03422 -0.00092 -0.00389 -0.02023 -0.02474 2.00948 A31 1.56628 0.00034 0.00513 -0.00152 0.00372 1.57000 A32 1.97420 0.00018 -0.01035 0.04081 0.02935 2.00355 A33 1.94626 0.00325 -0.00178 0.05642 0.05463 2.00089 A34 1.94864 0.00084 0.01169 0.00043 0.01241 1.96105 A35 2.03394 -0.00092 -0.00390 -0.02008 -0.02460 2.00934 A36 1.96226 -0.00280 0.00027 -0.05702 -0.05880 1.90346 D1 2.09816 -0.00277 -0.00523 -0.06611 -0.07135 2.02681 D2 -0.11626 -0.00244 -0.00421 -0.06139 -0.06545 -0.18171 D3 -2.20520 -0.00103 -0.00379 -0.01916 -0.02277 -2.22796 D4 -1.97975 -0.00174 -0.00145 -0.04685 -0.04850 -2.02824 D5 2.08902 -0.00141 -0.00043 -0.04213 -0.04260 2.04642 D6 0.00008 0.00000 -0.00001 0.00010 0.00009 0.00017 D7 -0.40305 -0.00235 -0.00845 -0.04861 -0.05705 -0.46010 D8 -2.61748 -0.00202 -0.00743 -0.04389 -0.05115 -2.66862 D9 1.57677 -0.00061 -0.00701 -0.00166 -0.00846 1.56831 D10 -0.00029 0.00001 0.00002 0.00007 0.00010 -0.00019 D11 2.09523 0.00172 0.00566 0.03130 0.03714 2.13237 D12 -2.23402 0.00360 -0.00125 0.05006 0.04922 -2.18480 D13 -2.09559 -0.00171 -0.00563 -0.03132 -0.03713 -2.13273 D14 -0.00008 0.00000 0.00001 -0.00010 -0.00009 -0.00017 D15 1.95386 0.00188 -0.00690 0.01866 0.01199 1.96585 D16 2.23361 -0.00360 0.00128 -0.05010 -0.04924 2.18437 D17 -1.95406 -0.00189 0.00691 -0.01887 -0.01220 -1.96626 D18 -0.00012 -0.00001 0.00000 -0.00012 -0.00011 -0.00024 D19 0.27047 -0.00180 -0.01359 -0.01142 -0.02423 0.24624 D20 -1.96122 -0.00089 -0.00100 -0.01543 -0.01639 -1.97761 D21 2.25183 -0.00070 0.00131 -0.00438 -0.00298 2.24885 D22 2.72649 -0.00024 -0.00966 0.00171 -0.00777 2.71871 D23 0.49480 0.00067 0.00294 -0.00230 0.00007 0.49486 D24 -1.57533 0.00086 0.00524 0.00875 0.01347 -1.56186 D25 -1.98124 -0.00110 -0.01490 -0.00693 -0.02114 -2.00238 D26 2.07025 -0.00019 -0.00231 -0.01093 -0.01330 2.05695 D27 0.00012 0.00001 0.00000 0.00011 0.00011 0.00023 D28 -0.00008 0.00000 0.00001 -0.00010 -0.00009 -0.00017 D29 -2.00927 -0.00038 -0.00148 -0.01488 -0.01683 -2.02610 D30 2.05519 0.00032 -0.00029 -0.00660 -0.00694 2.04826 D31 2.00906 0.00037 0.00147 0.01471 0.01665 2.02571 D32 -0.00013 0.00000 -0.00001 -0.00008 -0.00009 -0.00022 D33 -2.21885 0.00069 0.00118 0.00820 0.00980 -2.20905 D34 -2.05561 -0.00031 0.00026 0.00656 0.00685 -2.04876 D35 2.21839 -0.00068 -0.00123 -0.00823 -0.00989 2.20850 D36 -0.00034 0.00001 -0.00004 0.00005 0.00001 -0.00033 D37 0.00008 0.00000 -0.00001 0.00010 0.00009 0.00017 D38 1.97973 0.00176 0.00147 0.04721 0.04888 2.02862 D39 -2.08875 0.00141 0.00045 0.04227 0.04276 -2.04600 D40 2.20553 0.00103 0.00377 0.01924 0.02283 2.22836 D41 -2.09800 0.00279 0.00525 0.06636 0.07162 -2.02638 D42 0.11669 0.00244 0.00423 0.06141 0.06550 0.18219 D43 -1.57648 0.00060 0.00698 0.00178 0.00854 -1.56794 D44 0.40317 0.00236 0.00845 0.04890 0.05734 0.46051 D45 2.61787 0.00201 0.00743 0.04396 0.05121 2.66908 D46 0.00012 0.00001 0.00000 0.00011 0.00011 0.00023 D47 1.98155 0.00112 0.01490 0.00726 0.02147 2.00303 D48 -2.06955 0.00018 0.00231 0.01096 0.01332 -2.05623 D49 -2.25159 0.00071 -0.00132 0.00454 0.00313 -2.24846 D50 -0.27016 0.00181 0.01358 0.01169 0.02449 -0.24567 D51 1.96192 0.00088 0.00098 0.01539 0.01634 1.97826 D52 1.57551 -0.00085 -0.00522 -0.00854 -0.01325 1.56227 D53 -2.72624 0.00026 0.00968 -0.00139 0.00812 -2.71812 D54 -0.49416 -0.00067 -0.00292 0.00231 -0.00004 -0.49420 D55 -0.00012 -0.00001 0.00000 -0.00011 -0.00012 -0.00024 D56 -2.00497 -0.00050 0.00805 -0.04404 -0.03634 -2.04132 D57 1.99053 0.00368 0.00012 0.05893 0.05820 2.04874 D58 2.00420 0.00050 -0.00804 0.04421 0.03651 2.04071 D59 -0.00065 0.00001 0.00001 0.00028 0.00029 -0.00037 D60 -2.28833 0.00418 -0.00792 0.10325 0.09483 -2.19350 D61 -1.99126 -0.00368 -0.00012 -0.05896 -0.05823 -2.04949 D62 2.28707 -0.00417 0.00793 -0.10288 -0.09446 2.19262 D63 -0.00061 0.00001 0.00000 0.00008 0.00009 -0.00052 Item Value Threshold Converged? Maximum Force 0.007926 0.000450 NO RMS Force 0.002469 0.000300 NO Maximum Displacement 0.099225 0.001800 NO RMS Displacement 0.027957 0.001200 NO Predicted change in Energy=-3.677599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199811 -0.704510 -0.829314 2 1 0 0.274852 -1.440685 -1.456416 3 6 0 0.475632 0.706647 -0.765342 4 1 0 -0.143562 1.500047 -1.161781 5 1 0 1.454863 0.756524 -1.219600 6 6 0 -0.184197 -0.769805 0.773021 7 1 0 0.301828 -1.554240 1.328855 8 6 0 0.491244 0.642328 0.810865 9 1 0 -0.119168 1.400412 1.282811 10 1 0 1.479331 0.655502 1.248160 11 6 0 -1.767994 -0.625609 -0.812010 12 1 0 -2.270189 -1.476940 -1.253650 13 1 0 -2.178417 0.282543 -1.230793 14 6 0 -1.752429 -0.690621 0.792690 15 1 0 -2.246920 -1.575027 1.173850 16 1 0 -2.153522 0.180634 1.291287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077272 0.000000 3 C 1.565784 2.264715 0.000000 4 H 2.230195 2.984926 1.081688 0.000000 5 H 2.241626 2.505242 1.080616 1.763840 0.000000 6 C 1.603741 2.373014 2.232005 2.982840 2.997788 7 H 2.373052 2.787715 3.086661 3.966145 3.628187 8 C 2.231975 3.086475 1.577596 2.242765 2.250420 9 H 2.982997 3.966163 2.242772 2.446744 3.025595 10 H 2.997507 3.627602 2.250381 3.025699 2.469948 11 C 1.570262 2.291904 2.609778 2.698060 3.530329 12 H 2.250150 2.553362 3.542038 3.659703 4.343447 13 H 2.247297 3.006485 2.727726 2.372280 3.664084 14 C 2.245376 3.119446 3.056809 3.347751 4.053426 15 H 2.993512 3.646323 4.047071 4.397199 4.986775 16 H 3.016192 4.009432 3.379181 3.434870 4.433581 6 7 8 9 10 6 C 0.000000 7 H 1.077270 0.000000 8 C 1.565813 2.264752 0.000000 9 H 2.230236 2.984849 1.081678 0.000000 10 H 2.241557 2.505191 1.080609 1.763885 0.000000 11 C 2.245335 3.119266 3.057048 3.348382 4.053475 12 H 2.993125 3.645625 4.047101 4.397691 4.986508 13 H 3.016558 4.009637 3.380075 3.436328 4.434346 14 C 1.570353 2.292004 2.609818 2.698181 3.530407 15 H 2.250305 2.553541 3.542027 3.659568 4.343469 16 H 2.247259 3.006649 2.727408 2.372031 3.664011 11 12 13 14 15 11 C 0.000000 12 H 1.082595 0.000000 13 H 1.081002 1.762023 0.000000 14 C 1.606092 2.252528 2.285388 0.000000 15 H 2.252644 2.429592 3.039336 1.082579 0.000000 16 H 2.285283 3.039386 2.524261 1.080999 1.762061 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 -0.003246 0.801873 0.608615 2 1 0 -0.028862 1.393864 1.508285 3 6 0 -1.304059 0.788888 -0.262819 4 1 0 -1.170501 1.223268 -1.244412 5 1 0 -2.166388 1.235316 0.211334 6 6 0 -0.003349 -0.801868 0.608671 7 1 0 -0.028871 -1.393851 1.508346 8 6 0 -1.304331 -0.788708 -0.262558 9 1 0 -1.171142 -1.223476 -1.244019 10 1 0 -2.166673 -1.234632 0.212031 11 6 0 1.305678 0.802951 -0.258817 12 1 0 2.176945 1.214393 0.234761 13 1 0 1.201424 1.262310 -1.231795 14 6 0 1.305445 -0.803142 -0.259123 15 1 0 2.176697 -1.215199 0.233934 16 1 0 1.200548 -1.261951 -1.232288 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9355571 3.9017957 3.0001882 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 241.3463700708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.673245754 A.U. after 10 cycles Convg = 0.2710D-08 -V/T = 2.0019 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 -0.001495732 0.001781793 0.008094076 2 1 -0.002240842 -0.001026817 -0.000385493 3 6 -0.004630984 -0.000004985 0.002619289 4 1 0.001005450 0.000031204 -0.001261989 5 1 0.000943355 -0.001034772 0.001362465 6 6 -0.001659990 0.002474050 -0.007891450 7 1 -0.002236224 -0.001059262 0.000341461 8 6 -0.004690337 0.000190824 -0.002515683 9 1 0.001033805 -0.000065936 0.001248899 10 1 0.000919220 -0.000909826 -0.001457579 11 6 0.003378644 -0.000951564 0.012852777 12 1 0.002242169 -0.000303965 0.000601065 13 1 0.001017094 0.000504456 0.000252736 14 6 0.003184291 0.000114508 -0.012968581 15 1 0.002223104 -0.000257389 -0.000669399 16 1 0.001006978 0.000517680 -0.000222595 ------------------------------------------------------------------- Cartesian Forces: Max 0.012968581 RMS 0.003516441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012206480 RMS 0.001772030 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.90D-03 DEPred=-3.68D-03 R= 7.89D-01 SS= 1.41D+00 RLast= 3.47D-01 DXNew= 2.4000D+00 1.0399D+00 Trust test= 7.89D-01 RLast= 3.47D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00963 0.01842 0.02237 0.02591 Eigenvalues --- 0.02758 0.03586 0.03890 0.04320 0.04384 Eigenvalues --- 0.04861 0.04929 0.04933 0.05072 0.05573 Eigenvalues --- 0.05608 0.05814 0.06051 0.06288 0.07054 Eigenvalues --- 0.07839 0.08869 0.10011 0.10510 0.10722 Eigenvalues --- 0.16598 0.18402 0.24111 0.25820 0.25982 Eigenvalues --- 0.27405 0.30754 0.35869 0.35926 0.35926 Eigenvalues --- 0.35926 0.35942 0.35960 0.37230 0.37230 Eigenvalues --- 0.37302 0.387751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.29978132D-03 EMin= 2.31881745D-03 Quartic linear search produced a step of -0.10018. Iteration 1 RMS(Cart)= 0.02319046 RMS(Int)= 0.00040653 Iteration 2 RMS(Cart)= 0.00036507 RMS(Int)= 0.00017063 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03575 -0.00006 0.00144 -0.00622 -0.00478 2.03097 R2 2.95890 -0.00198 -0.00029 -0.00516 -0.00545 2.95346 R3 3.03063 -0.00826 -0.00766 -0.01389 -0.02184 3.00880 R4 2.96736 -0.00652 0.00137 -0.02585 -0.02448 2.94289 R5 2.04409 -0.00009 0.00024 -0.00172 -0.00148 2.04262 R6 2.04207 0.00023 -0.00021 0.00229 0.00208 2.04415 R7 2.98122 -0.00369 -0.00114 -0.01134 -0.01230 2.96892 R8 2.03574 -0.00006 0.00144 -0.00619 -0.00475 2.03099 R9 2.95896 -0.00199 -0.00026 -0.00528 -0.00555 2.95341 R10 2.96754 -0.00654 0.00140 -0.02605 -0.02464 2.94289 R11 2.04408 -0.00008 0.00025 -0.00173 -0.00148 2.04259 R12 2.04206 0.00024 -0.00021 0.00231 0.00211 2.04416 R13 2.04581 -0.00105 0.00143 -0.00630 -0.00487 2.04094 R14 2.04280 -0.00006 0.00182 -0.00665 -0.00484 2.03796 R15 3.03507 -0.01221 -0.00546 -0.13526 -0.14062 2.89445 R16 2.04578 -0.00104 0.00143 -0.00629 -0.00486 2.04092 R17 2.04279 -0.00006 0.00181 -0.00664 -0.00483 2.03796 A1 2.03711 0.00052 -0.00316 0.02869 0.02544 2.06255 A2 2.15256 -0.00014 -0.00155 0.01273 0.01048 2.16304 A3 2.07235 -0.00031 0.00419 -0.03103 -0.02678 2.04557 A4 1.56247 0.00076 0.00110 0.00041 0.00159 1.56406 A5 1.96608 -0.00019 -0.00121 0.00850 0.00729 1.97337 A6 1.57156 -0.00066 0.00037 -0.02044 -0.02017 1.55138 A7 1.98138 0.00071 -0.00036 0.01071 0.01012 1.99150 A8 1.99910 -0.00029 0.00018 -0.00700 -0.00715 1.99195 A9 1.57914 -0.00076 -0.00109 -0.00045 -0.00163 1.57751 A10 1.90795 -0.00007 0.00053 -0.00140 -0.00057 1.90738 A11 1.98422 0.00059 -0.00385 0.03648 0.03255 2.01677 A12 1.99645 -0.00022 0.00425 -0.03753 -0.03334 1.96311 A13 2.15262 -0.00015 -0.00155 0.01268 0.01044 2.16307 A14 1.56243 0.00077 0.00110 0.00042 0.00160 1.56403 A15 1.57153 -0.00067 0.00036 -0.02045 -0.02018 1.55135 A16 2.03713 0.00051 -0.00315 0.02865 0.02540 2.06253 A17 2.07237 -0.00031 0.00418 -0.03100 -0.02676 2.04561 A18 1.96601 -0.00019 -0.00121 0.00855 0.00734 1.97336 A19 1.57915 -0.00077 -0.00111 -0.00038 -0.00157 1.57758 A20 1.98424 0.00059 -0.00387 0.03655 0.03260 2.01684 A21 1.99640 -0.00022 0.00426 -0.03757 -0.03338 1.96302 A22 1.98141 0.00072 -0.00035 0.01069 0.01011 1.99152 A23 1.99897 -0.00029 0.00018 -0.00694 -0.00709 1.99188 A24 1.90805 -0.00008 0.00054 -0.00150 -0.00066 1.90738 A25 2.00342 -0.00120 -0.00298 -0.00978 -0.01304 1.99039 A26 2.00106 -0.00033 -0.00546 -0.00447 -0.01001 1.99105 A27 1.57009 0.00065 -0.00036 0.02038 0.02011 1.59021 A28 1.90337 0.00096 0.00589 -0.00697 -0.00110 1.90227 A29 1.96087 -0.00040 -0.00123 0.01538 0.01445 1.97532 A30 2.00948 0.00013 0.00248 -0.01040 -0.00794 2.00155 A31 1.57000 0.00067 -0.00037 0.02051 0.02024 1.59024 A32 2.00355 -0.00120 -0.00294 -0.00993 -0.01315 1.99039 A33 2.00089 -0.00034 -0.00547 -0.00442 -0.00998 1.99091 A34 1.96105 -0.00041 -0.00124 0.01532 0.01437 1.97542 A35 2.00934 0.00013 0.00246 -0.01025 -0.00780 2.00153 A36 1.90346 0.00096 0.00589 -0.00704 -0.00117 1.90229 D1 2.02681 -0.00095 0.00715 -0.06885 -0.06169 1.96512 D2 -0.18171 -0.00122 0.00656 -0.07026 -0.06357 -0.24528 D3 -2.22796 -0.00050 0.00228 -0.02606 -0.02372 -2.25168 D4 -2.02824 -0.00044 0.00486 -0.04271 -0.03791 -2.06615 D5 2.04642 -0.00072 0.00427 -0.04412 -0.03978 2.00664 D6 0.00017 0.00000 -0.00001 0.00008 0.00007 0.00024 D7 -0.46010 -0.00084 0.00571 -0.06477 -0.05922 -0.51932 D8 -2.66862 -0.00111 0.00512 -0.06618 -0.06110 -2.72972 D9 1.56831 -0.00040 0.00085 -0.02198 -0.02124 1.54707 D10 -0.00019 0.00000 -0.00001 -0.00001 -0.00002 -0.00021 D11 2.13237 0.00118 -0.00372 0.04163 0.03810 2.17047 D12 -2.18480 0.00100 -0.00493 0.05036 0.04567 -2.13912 D13 -2.13273 -0.00118 0.00372 -0.04172 -0.03820 -2.17092 D14 -0.00017 0.00000 0.00001 -0.00008 -0.00007 -0.00024 D15 1.96585 -0.00019 -0.00120 0.00865 0.00750 1.97335 D16 2.18437 -0.00100 0.00493 -0.05040 -0.04571 2.13866 D17 -1.96626 0.00019 0.00122 -0.00876 -0.00758 -1.97384 D18 -0.00024 0.00000 0.00001 -0.00003 -0.00001 -0.00025 D19 0.24624 -0.00041 0.00243 -0.03807 -0.03533 0.21090 D20 -1.97761 -0.00037 0.00164 -0.01475 -0.01291 -1.99053 D21 2.24885 -0.00078 0.00030 -0.01253 -0.01188 2.23697 D22 2.71871 -0.00018 0.00078 -0.01740 -0.01655 2.70217 D23 0.49486 -0.00014 -0.00001 0.00592 0.00587 0.50074 D24 -1.56186 -0.00055 -0.00135 0.00814 0.00691 -1.55495 D25 -2.00238 0.00037 0.00212 -0.02551 -0.02343 -2.02581 D26 2.05695 0.00041 0.00133 -0.00219 -0.00101 2.05594 D27 0.00023 0.00000 -0.00001 0.00003 0.00002 0.00026 D28 -0.00017 0.00000 0.00001 -0.00008 -0.00007 -0.00025 D29 -2.02610 -0.00055 0.00169 -0.02000 -0.01840 -2.04450 D30 2.04826 -0.00077 0.00069 -0.01725 -0.01636 2.03189 D31 2.02571 0.00055 -0.00167 0.01980 0.01822 2.04393 D32 -0.00022 0.00000 0.00001 -0.00012 -0.00011 -0.00033 D33 -2.20905 -0.00022 -0.00098 0.00263 0.00193 -2.20712 D34 -2.04876 0.00078 -0.00069 0.01718 0.01630 -2.03246 D35 2.20850 0.00022 0.00099 -0.00274 -0.00203 2.20647 D36 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D37 0.00017 0.00000 -0.00001 0.00008 0.00007 0.00024 D38 2.02862 0.00044 -0.00490 0.04298 0.03813 2.06675 D39 -2.04600 0.00072 -0.00428 0.04428 0.03993 -2.00607 D40 2.22836 0.00050 -0.00229 0.02616 0.02381 2.25217 D41 -2.02638 0.00095 -0.00717 0.06906 0.06187 -1.96451 D42 0.18219 0.00122 -0.00656 0.07036 0.06366 0.24586 D43 -1.56794 0.00040 -0.00086 0.02214 0.02140 -1.54654 D44 0.46051 0.00084 -0.00574 0.06504 0.05946 0.51997 D45 2.66908 0.00111 -0.00513 0.06635 0.06125 2.73033 D46 0.00023 0.00000 -0.00001 0.00003 0.00002 0.00026 D47 2.00303 -0.00037 -0.00215 0.02554 0.02343 2.02646 D48 -2.05623 -0.00042 -0.00133 0.00201 0.00084 -2.05539 D49 -2.24846 0.00079 -0.00031 0.01264 0.01198 -2.23649 D50 -0.24567 0.00042 -0.00245 0.03815 0.03539 -0.21028 D51 1.97826 0.00037 -0.00164 0.01462 0.01279 1.99105 D52 1.56227 0.00056 0.00133 -0.00807 -0.00685 1.55542 D53 -2.71812 0.00019 -0.00081 0.01744 0.01656 -2.70157 D54 -0.49420 0.00014 0.00000 -0.00608 -0.00604 -0.50023 D55 -0.00024 0.00000 0.00001 -0.00004 -0.00002 -0.00026 D56 -2.04132 0.00110 0.00364 -0.00174 0.00171 -2.03961 D57 2.04874 0.00001 -0.00583 0.00331 -0.00259 2.04615 D58 2.04071 -0.00110 -0.00366 0.00179 -0.00168 2.03903 D59 -0.00037 0.00000 -0.00003 0.00009 0.00006 -0.00031 D60 -2.19350 -0.00109 -0.00950 0.00513 -0.00424 -2.19774 D61 -2.04949 0.00000 0.00583 -0.00323 0.00267 -2.04682 D62 2.19262 0.00109 0.00946 -0.00493 0.00440 2.19702 D63 -0.00052 0.00000 -0.00001 0.00011 0.00011 -0.00041 Item Value Threshold Converged? Maximum Force 0.012206 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.087526 0.001800 NO RMS Displacement 0.023223 0.001200 NO Predicted change in Energy=-1.846132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204317 -0.695139 -0.823090 2 1 0 0.238596 -1.440472 -1.458211 3 6 0 0.466407 0.715185 -0.761642 4 1 0 -0.131380 1.507345 -1.190003 5 1 0 1.461634 0.750339 -1.184018 6 6 0 -0.188867 -0.759916 0.767703 7 1 0 0.265524 -1.554154 1.331451 8 6 0 0.481984 0.651082 0.808060 9 1 0 -0.106276 1.405352 1.311409 10 1 0 1.485458 0.652175 1.211995 11 6 0 -1.759677 -0.633662 -0.775226 12 1 0 -2.247781 -1.482849 -1.230281 13 1 0 -2.177033 0.272299 -1.185206 14 6 0 -1.744799 -0.695585 0.755128 15 1 0 -2.224887 -1.578946 1.149594 16 1 0 -2.153046 0.174146 1.244970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074743 0.000000 3 C 1.562902 2.276832 0.000000 4 H 2.234028 2.983026 1.080907 0.000000 5 H 2.234965 2.524016 1.081718 1.763743 0.000000 6 C 1.592186 2.366553 2.223556 2.996063 2.968878 7 H 2.366580 2.792107 3.093750 3.985980 3.615100 8 C 2.223504 3.093513 1.571087 2.258685 2.222147 9 H 2.996291 3.986031 2.258724 2.503616 3.019029 10 H 2.968529 3.614393 2.222088 3.019118 2.398141 11 C 1.557310 2.260643 2.602888 2.721636 3.529789 12 H 2.227563 2.497162 3.523889 3.663609 4.330014 13 H 2.226808 2.973783 2.713546 2.389573 3.669935 14 C 2.205415 3.063917 3.029900 3.352545 4.016490 15 H 2.958935 3.590066 4.019816 4.402463 4.945882 16 H 2.971544 3.954002 3.343763 3.434188 4.392937 6 7 8 9 10 6 C 0.000000 7 H 1.074754 0.000000 8 C 1.562878 2.276809 0.000000 9 H 2.234015 2.982837 1.080895 0.000000 10 H 2.234896 2.523965 1.081723 1.763739 0.000000 11 C 2.205451 3.063793 3.030248 3.353409 4.016631 12 H 2.958665 3.589465 4.019964 4.403173 4.945717 13 H 2.971890 3.954186 3.344691 3.435830 4.393714 14 C 1.557312 2.260683 2.602859 2.721789 3.529836 15 H 2.227561 2.497165 3.523751 3.663431 4.329949 16 H 2.226714 2.973884 2.713254 2.389466 3.669920 11 12 13 14 15 11 C 0.000000 12 H 1.080018 0.000000 13 H 1.078442 1.757152 0.000000 14 C 1.531678 2.194226 2.211001 0.000000 15 H 2.194291 2.381925 2.980049 1.080007 0.000000 16 H 2.210991 2.980180 2.432276 1.078444 1.757153 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 -0.002181 -0.796067 0.600887 2 1 0 -0.017811 -1.395994 1.492467 3 6 0 1.302992 -0.785684 -0.258808 4 1 0 1.196732 -1.251707 -1.228289 5 1 0 2.166859 -1.199538 0.243757 6 6 0 -0.002027 0.796119 0.600859 7 1 0 -0.017728 1.396113 1.492406 8 6 0 1.303332 0.785403 -0.258507 9 1 0 1.197595 1.251909 -1.227798 10 1 0 2.167255 1.198603 0.244512 11 6 0 -1.299819 -0.765729 -0.259596 12 1 0 -2.163127 -1.190482 0.231039 13 1 0 -1.192573 -1.216287 -1.233523 14 6 0 -1.299454 0.765950 -0.259952 15 1 0 -2.162664 1.191442 0.230190 16 1 0 -1.191593 1.215989 -1.234053 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1165170 3.9283949 3.0469181 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.3262964637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.673371745 A.U. after 11 cycles Convg = 0.9373D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002070868 -0.000509248 0.001534239 2 1 0.001902658 -0.000594017 -0.001042895 3 6 -0.001963483 -0.000721830 -0.001493934 4 1 0.000051464 0.000485938 0.000052930 5 1 -0.000336698 -0.000895625 -0.000365870 6 6 0.002071930 -0.000359875 -0.001630784 7 1 0.001910760 -0.000674404 0.000946801 8 6 -0.001925686 -0.000828998 0.001484801 9 1 0.000049285 0.000500047 -0.000011151 10 1 -0.000332198 -0.000923517 0.000299325 11 6 -0.001394593 0.002816122 -0.017939448 12 1 0.000345249 -0.001285710 -0.001283147 13 1 -0.000908834 0.001617980 -0.002471035 14 6 -0.001032080 0.001349379 0.018148233 15 1 0.000356740 -0.001387460 0.001166913 16 1 -0.000865382 0.001411218 0.002605022 ------------------------------------------------------------------- Cartesian Forces: Max 0.018148233 RMS 0.003898995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017779352 RMS 0.001985678 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.26D-04 DEPred=-1.85D-03 R= 6.82D-02 Trust test= 6.82D-02 RLast= 2.90D-01 DXMaxT set to 7.14D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00930 0.01570 0.02574 0.02594 Eigenvalues --- 0.02741 0.03580 0.04085 0.04290 0.04383 Eigenvalues --- 0.04919 0.04927 0.05023 0.05442 0.05616 Eigenvalues --- 0.05632 0.05760 0.05972 0.06344 0.07033 Eigenvalues --- 0.08152 0.08840 0.10065 0.10645 0.14593 Eigenvalues --- 0.16724 0.19084 0.24098 0.25700 0.26109 Eigenvalues --- 0.29378 0.30334 0.35926 0.35926 0.35926 Eigenvalues --- 0.35928 0.35942 0.36058 0.37230 0.37230 Eigenvalues --- 0.37331 0.394291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.40772790D-04 EMin= 2.31966135D-03 Quartic linear search produced a step of -0.47051. Iteration 1 RMS(Cart)= 0.01549546 RMS(Int)= 0.00015399 Iteration 2 RMS(Cart)= 0.00012144 RMS(Int)= 0.00010609 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03097 0.00181 0.00225 -0.00106 0.00119 2.03216 R2 2.95346 -0.00204 0.00256 -0.00834 -0.00578 2.94768 R3 3.00880 0.00393 0.01027 -0.00913 0.00122 3.01001 R4 2.94289 0.00176 0.01152 -0.01779 -0.00627 2.93662 R5 2.04262 0.00031 0.00069 -0.00035 0.00034 2.04296 R6 2.04415 -0.00020 -0.00098 0.00074 -0.00024 2.04391 R7 2.96892 0.00132 0.00579 -0.00447 0.00128 2.97021 R8 2.03099 0.00180 0.00224 -0.00105 0.00118 2.03217 R9 2.95341 -0.00203 0.00261 -0.00841 -0.00580 2.94761 R10 2.94289 0.00177 0.01160 -0.01790 -0.00631 2.93659 R11 2.04259 0.00032 0.00070 -0.00033 0.00036 2.04296 R12 2.04416 -0.00020 -0.00099 0.00075 -0.00024 2.04392 R13 2.04094 0.00140 0.00229 -0.00417 -0.00188 2.03905 R14 2.03796 0.00265 0.00228 -0.00146 0.00082 2.03878 R15 2.89445 0.01778 0.06616 0.03054 0.09666 2.99112 R16 2.04092 0.00140 0.00229 -0.00416 -0.00187 2.03905 R17 2.03796 0.00265 0.00227 -0.00145 0.00082 2.03879 A1 2.06255 0.00040 -0.01197 0.01542 0.00344 2.06598 A2 2.16304 -0.00074 -0.00493 0.00465 0.00009 2.16313 A3 2.04557 -0.00016 0.01260 -0.01949 -0.00698 2.03858 A4 1.56406 -0.00045 -0.00075 0.00073 -0.00004 1.56402 A5 1.97337 -0.00115 -0.00343 -0.00473 -0.00821 1.96515 A6 1.55138 0.00237 0.00949 0.00664 0.01622 1.56760 A7 1.99150 0.00033 -0.00476 0.01223 0.00756 1.99905 A8 1.99195 -0.00089 0.00336 -0.01356 -0.01008 1.98187 A9 1.57751 0.00045 0.00077 -0.00075 0.00003 1.57755 A10 1.90738 0.00018 0.00027 0.00060 0.00077 1.90815 A11 2.01677 0.00053 -0.01531 0.02549 0.01018 2.02695 A12 1.96311 -0.00064 0.01569 -0.02477 -0.00909 1.95402 A13 2.16307 -0.00074 -0.00491 0.00460 0.00006 2.16313 A14 1.56403 -0.00044 -0.00075 0.00081 0.00004 1.56407 A15 1.55135 0.00236 0.00950 0.00661 0.01620 1.56755 A16 2.06253 0.00040 -0.01195 0.01543 0.00347 2.06600 A17 2.04561 -0.00016 0.01259 -0.01953 -0.00703 2.03858 A18 1.97336 -0.00115 -0.00346 -0.00470 -0.00822 1.96514 A19 1.57758 0.00044 0.00074 -0.00079 -0.00003 1.57755 A20 2.01684 0.00054 -0.01534 0.02555 0.01022 2.02706 A21 1.96302 -0.00064 0.01570 -0.02479 -0.00910 1.95392 A22 1.99152 0.00034 -0.00476 0.01226 0.00759 1.99912 A23 1.99188 -0.00088 0.00334 -0.01351 -0.01005 1.98182 A24 1.90738 0.00018 0.00031 0.00053 0.00074 1.90812 A25 1.99039 -0.00014 0.00613 -0.02082 -0.01458 1.97580 A26 1.99105 0.00073 0.00471 -0.00087 0.00397 1.99503 A27 1.59021 -0.00236 -0.00946 -0.00667 -0.01623 1.57398 A28 1.90227 -0.00071 0.00052 0.00606 0.00655 1.90883 A29 1.97532 0.00109 -0.00680 0.00752 0.00031 1.97563 A30 2.00155 0.00135 0.00373 0.01259 0.01634 2.01789 A31 1.59024 -0.00237 -0.00952 -0.00657 -0.01619 1.57405 A32 1.99039 -0.00013 0.00619 -0.02087 -0.01458 1.97582 A33 1.99091 0.00073 0.00470 -0.00080 0.00403 1.99494 A34 1.97542 0.00109 -0.00676 0.00744 0.00026 1.97569 A35 2.00153 0.00135 0.00367 0.01264 0.01634 2.01787 A36 1.90229 -0.00071 0.00055 0.00599 0.00652 1.90881 D1 1.96512 0.00011 0.02903 -0.04400 -0.01502 1.95010 D2 -0.24528 0.00035 0.02991 -0.04365 -0.01381 -0.25910 D3 -2.25168 0.00103 0.01116 -0.01269 -0.00159 -2.25327 D4 -2.06615 -0.00092 0.01783 -0.03131 -0.01346 -2.07961 D5 2.00664 -0.00068 0.01872 -0.03097 -0.01226 1.99438 D6 0.00024 0.00000 -0.00003 0.00000 -0.00004 0.00020 D7 -0.51932 0.00148 0.02786 -0.02371 0.00423 -0.51509 D8 -2.72972 0.00172 0.02875 -0.02336 0.00543 -2.72429 D9 1.54707 0.00240 0.01000 0.00760 0.01765 1.56472 D10 -0.00021 0.00000 0.00001 -0.00006 -0.00005 -0.00026 D11 2.17047 -0.00018 -0.01793 0.02254 0.00447 2.17494 D12 -2.13912 -0.00135 -0.02149 0.01771 -0.00394 -2.14307 D13 -2.17092 0.00017 0.01797 -0.02260 -0.00449 -2.17541 D14 -0.00024 0.00000 0.00003 0.00000 0.00004 -0.00021 D15 1.97335 -0.00118 -0.00353 -0.00482 -0.00838 1.96497 D16 2.13866 0.00135 0.02151 -0.01775 0.00392 2.14258 D17 -1.97384 0.00118 0.00357 0.00485 0.00845 -1.96539 D18 -0.00025 0.00000 0.00001 0.00003 0.00003 -0.00022 D19 0.21090 0.00059 0.01662 0.00227 0.01864 0.22954 D20 -1.99053 0.00107 0.00608 0.01283 0.01877 -1.97175 D21 2.23697 0.00057 0.00559 0.00233 0.00775 2.24472 D22 2.70217 -0.00054 0.00779 -0.00383 0.00392 2.70609 D23 0.50074 -0.00006 -0.00276 0.00673 0.00406 0.50480 D24 -1.55495 -0.00055 -0.00325 -0.00377 -0.00696 -1.56191 D25 -2.02581 0.00001 0.01102 -0.00009 0.01084 -2.01496 D26 2.05594 0.00049 0.00048 0.01047 0.01098 2.06693 D27 0.00026 0.00000 -0.00001 -0.00003 -0.00004 0.00022 D28 -0.00025 0.00000 0.00003 0.00000 0.00004 -0.00021 D29 -2.04450 -0.00076 0.00866 -0.01996 -0.01126 -2.05576 D30 2.03189 -0.00090 0.00770 -0.02055 -0.01292 2.01897 D31 2.04393 0.00076 -0.00857 0.01993 0.01132 2.05525 D32 -0.00033 0.00000 0.00005 -0.00003 0.00002 -0.00031 D33 -2.20712 -0.00015 -0.00091 -0.00062 -0.00164 -2.20875 D34 -2.03246 0.00090 -0.00767 0.02059 0.01299 -2.01946 D35 2.20647 0.00014 0.00095 0.00063 0.00170 2.20817 D36 -0.00032 0.00000 0.00000 0.00004 0.00003 -0.00028 D37 0.00024 0.00000 -0.00003 0.00000 -0.00004 0.00020 D38 2.06675 0.00091 -0.01794 0.03136 0.01340 2.08016 D39 -2.00607 0.00068 -0.01879 0.03099 0.01222 -1.99386 D40 2.25217 -0.00103 -0.01120 0.01269 0.00154 2.25371 D41 -1.96451 -0.00011 -0.02911 0.04405 0.01499 -1.94952 D42 0.24586 -0.00034 -0.02995 0.04368 0.01380 0.25965 D43 -1.54654 -0.00240 -0.01007 -0.00762 -0.01774 -1.56428 D44 0.51997 -0.00149 -0.02798 0.02375 -0.00430 0.51567 D45 2.73033 -0.00172 -0.02882 0.02338 -0.00549 2.72484 D46 0.00026 0.00000 -0.00001 -0.00003 -0.00004 0.00022 D47 2.02646 -0.00002 -0.01103 -0.00003 -0.01096 2.01550 D48 -2.05539 -0.00049 -0.00039 -0.01066 -0.01109 -2.06649 D49 -2.23649 -0.00057 -0.00563 -0.00230 -0.00776 -2.24425 D50 -0.21028 -0.00059 -0.01665 -0.00230 -0.01869 -0.22897 D51 1.99105 -0.00106 -0.00602 -0.01293 -0.01882 1.97223 D52 1.55542 0.00056 0.00322 0.00379 0.00696 1.56237 D53 -2.70157 0.00054 -0.00779 0.00379 -0.00396 -2.70553 D54 -0.50023 0.00007 0.00284 -0.00684 -0.00410 -0.50433 D55 -0.00026 0.00000 0.00001 0.00003 0.00004 -0.00022 D56 -2.03961 0.00105 -0.00080 0.02472 0.02399 -2.01561 D57 2.04615 -0.00007 0.00122 -0.00107 0.00012 2.04627 D58 2.03903 -0.00105 0.00079 -0.02463 -0.02392 2.01512 D59 -0.00031 0.00000 -0.00003 0.00006 0.00003 -0.00028 D60 -2.19774 -0.00112 0.00200 -0.02573 -0.02384 -2.22158 D61 -2.04682 0.00007 -0.00126 0.00127 0.00004 -2.04678 D62 2.19702 0.00112 -0.00207 0.02596 0.02399 2.22101 D63 -0.00041 0.00000 -0.00005 0.00017 0.00012 -0.00029 Item Value Threshold Converged? Maximum Force 0.017779 0.000450 NO RMS Force 0.001986 0.000300 NO Maximum Displacement 0.078892 0.001800 NO RMS Displacement 0.015477 0.001200 NO Predicted change in Energy=-1.218608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207657 -0.694961 -0.823382 2 1 0 0.234950 -1.441001 -1.458953 3 6 0 0.456466 0.715100 -0.761884 4 1 0 -0.132776 1.508400 -1.200314 5 1 0 1.455512 0.740706 -1.175508 6 6 0 -0.192171 -0.759724 0.768056 7 1 0 0.261911 -1.554711 1.332190 8 6 0 0.472023 0.651025 0.808498 9 1 0 -0.107523 1.405630 1.321768 10 1 0 1.479119 0.643380 1.202891 11 6 0 -1.759919 -0.625352 -0.800479 12 1 0 -2.230725 -1.482773 -1.255954 13 1 0 -2.170336 0.276741 -1.226812 14 6 0 -1.744499 -0.689369 0.780982 15 1 0 -2.207254 -1.581014 1.174815 16 1 0 -2.145580 0.175123 1.286717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075373 0.000000 3 C 1.559843 2.276784 0.000000 4 H 2.236623 2.983468 1.081088 0.000000 5 H 2.225144 2.515941 1.081589 1.764265 0.000000 6 C 1.592830 2.367728 2.221835 3.003730 2.956956 7 H 2.367732 2.793588 3.094356 3.993996 3.603078 8 C 2.221863 3.094206 1.571766 2.266318 2.216207 9 H 3.004027 3.994122 2.266390 2.524301 3.020197 10 H 2.956712 3.602501 2.216146 3.020241 2.380506 11 C 1.553991 2.253524 2.590494 2.712998 3.513653 12 H 2.213723 2.474369 3.506528 3.653984 4.305656 13 H 2.226897 2.964781 2.703406 2.381036 3.655772 14 C 2.221688 3.082285 3.032691 3.369477 4.014105 15 H 2.962477 3.594537 4.014766 4.414654 4.932571 16 H 2.994180 3.977120 3.355442 3.466170 4.398898 6 7 8 9 10 6 C 0.000000 7 H 1.075380 0.000000 8 C 1.559809 2.276768 0.000000 9 H 2.236632 2.983322 1.081086 0.000000 10 H 2.225082 2.515933 1.081594 1.764253 0.000000 11 C 2.221754 3.082171 3.033069 3.370346 4.014291 12 H 2.962282 3.594008 4.014960 4.415372 4.932482 13 H 2.994478 3.977252 3.356283 3.467686 4.399590 14 C 1.553976 2.253515 2.590441 2.713147 3.513679 15 H 2.213714 2.474315 3.506381 3.653835 4.305585 16 H 2.226827 2.964862 2.703150 2.380978 3.655781 11 12 13 14 15 11 C 0.000000 12 H 1.079021 0.000000 13 H 1.078877 1.760792 0.000000 14 C 1.582831 2.239422 2.268467 0.000000 15 H 2.239460 2.432866 3.036516 1.079016 0.000000 16 H 2.268454 3.036618 2.515705 1.078879 1.760779 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 -0.003860 -0.796415 0.601856 2 1 0 -0.020911 -1.396789 1.493870 3 6 0 1.296278 -0.786045 -0.259912 4 1 0 1.198610 -1.262062 -1.225634 5 1 0 2.158124 -1.190764 0.253176 6 6 0 -0.003619 0.796416 0.601853 7 1 0 -0.020723 1.396799 1.493867 8 6 0 1.296665 0.785721 -0.259629 9 1 0 1.199530 1.262239 -1.225157 10 1 0 2.158600 1.189742 0.253869 11 6 0 -1.294207 -0.791260 -0.264091 12 1 0 -2.147444 -1.215922 0.241811 13 1 0 -1.182418 -1.257909 -1.230381 14 6 0 -1.293765 0.791571 -0.264369 15 1 0 -2.146879 1.216944 0.241131 16 1 0 -1.181437 1.257796 -1.230804 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0127728 3.9567421 3.0413039 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 242.8381888802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.674161494 A.U. after 9 cycles Convg = 0.4823D-08 -V/T = 2.0011 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 0.001237980 0.000133845 0.002725207 2 1 0.002256705 -0.000084966 -0.000721497 3 6 0.000842417 -0.000590264 -0.001252861 4 1 -0.000206704 0.000066868 0.000512543 5 1 -0.000127611 0.000063948 -0.000630845 6 6 0.001199794 0.000354808 -0.002736846 7 1 0.002263624 -0.000141015 0.000665536 8 6 0.000880629 -0.000687540 0.001186125 9 1 -0.000219153 0.000111796 -0.000505791 10 1 -0.000116677 0.000009161 0.000637551 11 6 -0.000852107 0.000434905 0.004503833 12 1 -0.001909893 -0.001606613 0.000640168 13 1 -0.001182773 0.001357654 -0.000112915 14 6 -0.000954535 0.000786100 -0.004420140 15 1 -0.001929874 -0.001551826 -0.000730460 16 1 -0.001181823 0.001343139 0.000240391 ------------------------------------------------------------------- Cartesian Forces: Max 0.004503833 RMS 0.001429399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004823882 RMS 0.000897150 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -7.90D-04 DEPred=-1.22D-03 R= 6.48D-01 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.2000D+00 4.2498D-01 Trust test= 6.48D-01 RLast= 1.42D-01 DXMaxT set to 7.14D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00955 0.01694 0.02617 0.02707 Eigenvalues --- 0.02805 0.03618 0.04154 0.04351 0.04771 Eigenvalues --- 0.04895 0.04922 0.04963 0.05601 0.05684 Eigenvalues --- 0.05739 0.05751 0.05932 0.06352 0.07092 Eigenvalues --- 0.08124 0.08792 0.10023 0.10683 0.15337 Eigenvalues --- 0.16613 0.24101 0.24529 0.25787 0.25916 Eigenvalues --- 0.29282 0.32948 0.35926 0.35926 0.35926 Eigenvalues --- 0.35928 0.35975 0.36054 0.37230 0.37230 Eigenvalues --- 0.37340 0.403401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.23262728D-04 EMin= 2.31890729D-03 Quartic linear search produced a step of -0.24791. Iteration 1 RMS(Cart)= 0.00833513 RMS(Int)= 0.00005491 Iteration 2 RMS(Cart)= 0.00004863 RMS(Int)= 0.00002328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03216 0.00141 -0.00030 0.00410 0.00380 2.03596 R2 2.94768 -0.00025 0.00143 -0.00116 0.00028 2.94795 R3 3.01001 -0.00173 -0.00030 -0.00407 -0.00434 3.00567 R4 2.93662 0.00401 0.00156 0.00939 0.01094 2.94756 R5 2.04296 -0.00005 -0.00008 0.00037 0.00028 2.04325 R6 2.04391 0.00012 0.00006 -0.00031 -0.00025 2.04366 R7 2.97021 0.00089 -0.00032 0.00397 0.00364 2.97385 R8 2.03217 0.00141 -0.00029 0.00408 0.00379 2.03596 R9 2.94761 -0.00024 0.00144 -0.00113 0.00031 2.94792 R10 2.93659 0.00403 0.00156 0.00945 0.01102 2.94760 R11 2.04296 -0.00004 -0.00009 0.00038 0.00029 2.04325 R12 2.04392 0.00012 0.00006 -0.00032 -0.00026 2.04366 R13 2.03905 0.00184 0.00047 0.00421 0.00468 2.04373 R14 2.03878 0.00163 -0.00020 0.00473 0.00452 2.04331 R15 2.99112 -0.00482 -0.02396 0.00789 -0.01609 2.97503 R16 2.03905 0.00184 0.00046 0.00422 0.00468 2.04373 R17 2.03879 0.00163 -0.00020 0.00472 0.00452 2.04331 A1 2.06598 -0.00085 -0.00085 -0.01085 -0.01172 2.05427 A2 2.16313 0.00002 -0.00002 -0.00319 -0.00327 2.15986 A3 2.03858 0.00085 0.00173 0.01206 0.01383 2.05241 A4 1.56402 0.00045 0.00001 0.00135 0.00136 1.56538 A5 1.96515 0.00004 0.00204 -0.00133 0.00072 1.96588 A6 1.56760 -0.00052 -0.00402 0.00204 -0.00199 1.56562 A7 1.99905 0.00018 -0.00187 -0.00084 -0.00276 1.99629 A8 1.98187 0.00005 0.00250 0.00009 0.00257 1.98444 A9 1.57755 -0.00044 -0.00001 -0.00134 -0.00134 1.57621 A10 1.90815 -0.00010 -0.00019 0.00040 0.00025 1.90839 A11 2.02695 -0.00019 -0.00252 -0.00911 -0.01165 2.01530 A12 1.95402 0.00049 0.00225 0.01076 0.01302 1.96704 A13 2.16313 0.00002 -0.00001 -0.00320 -0.00327 2.15986 A14 1.56407 0.00044 -0.00001 0.00137 0.00135 1.56542 A15 1.56755 -0.00052 -0.00402 0.00205 -0.00198 1.56558 A16 2.06600 -0.00085 -0.00086 -0.01083 -0.01170 2.05430 A17 2.03858 0.00084 0.00174 0.01202 0.01381 2.05239 A18 1.96514 0.00005 0.00204 -0.00132 0.00073 1.96587 A19 1.57755 -0.00044 0.00001 -0.00138 -0.00136 1.57618 A20 2.02706 -0.00020 -0.00253 -0.00914 -0.01169 2.01537 A21 1.95392 0.00050 0.00226 0.01078 0.01305 1.96697 A22 1.99912 0.00018 -0.00188 -0.00082 -0.00275 1.99637 A23 1.98182 0.00005 0.00249 0.00008 0.00255 1.98437 A24 1.90812 -0.00010 -0.00018 0.00043 0.00028 1.90840 A25 1.97580 0.00061 0.00361 0.00676 0.01040 1.98621 A26 1.99503 0.00003 -0.00099 0.00379 0.00278 1.99781 A27 1.57398 0.00053 0.00402 -0.00202 0.00201 1.57599 A28 1.90883 0.00019 -0.00163 0.00055 -0.00116 1.90767 A29 1.97563 -0.00096 -0.00008 -0.00887 -0.00890 1.96673 A30 2.01789 -0.00037 -0.00405 -0.00039 -0.00445 2.01344 A31 1.57405 0.00052 0.00401 -0.00207 0.00195 1.57600 A32 1.97582 0.00062 0.00361 0.00685 0.01049 1.98630 A33 1.99494 0.00003 -0.00100 0.00380 0.00278 1.99772 A34 1.97569 -0.00096 -0.00007 -0.00887 -0.00889 1.96680 A35 2.01787 -0.00037 -0.00405 -0.00044 -0.00450 2.01337 A36 1.90881 0.00018 -0.00162 0.00055 -0.00115 1.90767 D1 1.95010 0.00044 0.00372 0.01884 0.02254 1.97264 D2 -0.25910 0.00038 0.00342 0.01893 0.02234 -0.23676 D3 -2.25327 0.00004 0.00039 0.00762 0.00799 -2.24528 D4 -2.07961 0.00041 0.00334 0.01123 0.01456 -2.06505 D5 1.99438 0.00035 0.00304 0.01131 0.01436 2.00874 D6 0.00020 0.00000 0.00001 0.00000 0.00001 0.00022 D7 -0.51509 0.00003 -0.00105 0.01401 0.01297 -0.50212 D8 -2.72429 -0.00003 -0.00135 0.01410 0.01277 -2.71152 D9 1.56472 -0.00038 -0.00438 0.00279 -0.00158 1.56314 D10 -0.00026 0.00000 0.00001 -0.00004 -0.00003 -0.00029 D11 2.17494 -0.00072 -0.00111 -0.01434 -0.01544 2.15951 D12 -2.14307 -0.00067 0.00098 -0.01569 -0.01470 -2.15777 D13 -2.17541 0.00072 0.00111 0.01429 0.01539 -2.16002 D14 -0.00021 0.00000 -0.00001 -0.00001 -0.00001 -0.00022 D15 1.96497 0.00005 0.00208 -0.00136 0.00072 1.96569 D16 2.14258 0.00068 -0.00097 0.01565 0.01467 2.15725 D17 -1.96539 -0.00005 -0.00209 0.00135 -0.00074 -1.96614 D18 -0.00022 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D19 0.22954 0.00071 -0.00462 0.01172 0.00713 0.23667 D20 -1.97175 -0.00011 -0.00465 0.00180 -0.00287 -1.97463 D21 2.24472 0.00002 -0.00192 0.00233 0.00040 2.24512 D22 2.70609 0.00042 -0.00097 0.00706 0.00610 2.71219 D23 0.50480 -0.00040 -0.00101 -0.00286 -0.00390 0.50090 D24 -1.56191 -0.00026 0.00173 -0.00233 -0.00063 -1.56254 D25 -2.01496 0.00068 -0.00269 0.00938 0.00674 -2.00823 D26 2.06693 -0.00014 -0.00272 -0.00054 -0.00326 2.06366 D27 0.00022 0.00000 0.00001 0.00000 0.00001 0.00022 D28 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D29 -2.05576 0.00010 0.00279 0.00413 0.00690 -2.04886 D30 2.01897 -0.00004 0.00320 0.00163 0.00484 2.02382 D31 2.05525 -0.00010 -0.00281 -0.00414 -0.00692 2.04833 D32 -0.00031 0.00000 -0.00001 0.00000 -0.00001 -0.00032 D33 -2.20875 -0.00014 0.00041 -0.00250 -0.00206 -2.21082 D34 -2.01946 0.00004 -0.00322 -0.00167 -0.00490 -2.02436 D35 2.20817 0.00014 -0.00042 0.00247 0.00201 2.21018 D36 -0.00028 0.00000 -0.00001 -0.00003 -0.00004 -0.00032 D37 0.00020 0.00000 0.00001 0.00000 0.00001 0.00022 D38 2.08016 -0.00041 -0.00332 -0.01127 -0.01459 2.06557 D39 -1.99386 -0.00035 -0.00303 -0.01131 -0.01435 -2.00821 D40 2.25371 -0.00004 -0.00038 -0.00759 -0.00796 2.24576 D41 -1.94952 -0.00045 -0.00372 -0.01887 -0.02256 -1.97208 D42 0.25965 -0.00038 -0.00342 -0.01891 -0.02232 0.23733 D43 -1.56428 0.00038 0.00440 -0.00280 0.00160 -1.56268 D44 0.51567 -0.00003 0.00107 -0.01407 -0.01300 0.50267 D45 2.72484 0.00003 0.00136 -0.01412 -0.01277 2.71208 D46 0.00022 0.00000 0.00001 0.00000 0.00001 0.00022 D47 2.01550 -0.00068 0.00272 -0.00939 -0.00672 2.00878 D48 -2.06649 0.00014 0.00275 0.00062 0.00337 -2.06311 D49 -2.24425 -0.00003 0.00192 -0.00232 -0.00038 -2.24463 D50 -0.22897 -0.00071 0.00463 -0.01171 -0.00711 -0.23608 D51 1.97223 0.00012 0.00467 -0.00170 0.00298 1.97522 D52 1.56237 0.00026 -0.00172 0.00234 0.00064 1.56302 D53 -2.70553 -0.00042 0.00098 -0.00705 -0.00608 -2.71161 D54 -0.50433 0.00040 0.00102 0.00296 0.00401 -0.50032 D55 -0.00022 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D56 -2.01561 -0.00073 -0.00595 -0.00475 -0.01067 -2.02628 D57 2.04627 0.00023 -0.00003 0.00309 0.00307 2.04934 D58 2.01512 0.00073 0.00593 0.00469 0.01058 2.02570 D59 -0.00028 0.00000 -0.00001 -0.00007 -0.00007 -0.00035 D60 -2.22158 0.00096 0.00591 0.00778 0.01366 -2.20792 D61 -2.04678 -0.00022 -0.00001 -0.00312 -0.00313 -2.04991 D62 2.22101 -0.00096 -0.00595 -0.00787 -0.01379 2.20722 D63 -0.00029 0.00000 -0.00003 -0.00003 -0.00006 -0.00034 Item Value Threshold Converged? Maximum Force 0.004824 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.030668 0.001800 NO RMS Displacement 0.008345 0.001200 NO Predicted change in Energy=-2.396339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204101 -0.696539 -0.822333 2 1 0 0.251178 -1.439384 -1.456101 3 6 0 0.462011 0.712836 -0.762989 4 1 0 -0.134813 1.506894 -1.190015 5 1 0 1.455411 0.742423 -1.189402 6 6 0 -0.188629 -0.761225 0.766809 7 1 0 0.278071 -1.552891 1.329137 8 6 0 0.477623 0.648676 0.809317 9 1 0 -0.109712 1.404980 1.311432 10 1 0 1.479336 0.643908 1.216870 11 6 0 -1.762057 -0.625789 -0.796199 12 1 0 -2.245480 -1.483520 -1.243677 13 1 0 -2.176396 0.278997 -1.219086 14 6 0 -1.746751 -0.689463 0.776753 15 1 0 -2.222355 -1.580739 1.162834 16 1 0 -2.151795 0.178035 1.279282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077386 0.000000 3 C 1.559989 2.270882 0.000000 4 H 2.234974 2.983344 1.081239 0.000000 5 H 2.226956 2.506309 1.081456 1.764434 0.000000 6 C 1.590532 2.365303 2.221816 2.996067 2.964892 7 H 2.365301 2.787680 3.089392 3.984831 3.605223 8 C 2.221853 3.089238 1.573691 2.260297 2.227046 9 H 2.996371 3.984957 2.260343 2.503648 3.023700 10 H 2.964643 3.604615 2.227003 3.023792 2.408407 11 C 1.559780 2.269477 2.596055 2.711337 3.518340 12 H 2.228025 2.506068 3.519311 3.660651 4.319070 13 H 2.235851 2.983643 2.712459 2.382569 3.661375 14 C 2.221912 3.088648 3.035766 3.360134 4.021182 15 H 2.965812 3.605159 4.021828 4.407630 4.945307 16 H 2.995859 3.984049 3.359890 3.454201 4.407365 6 7 8 9 10 6 C 0.000000 7 H 1.077385 0.000000 8 C 1.559974 2.270887 0.000000 9 H 2.235014 2.983234 1.081239 0.000000 10 H 2.226895 2.506305 1.081459 1.764440 0.000000 11 C 2.221939 3.088478 3.036134 3.361008 4.021344 12 H 2.965534 3.604510 4.021981 4.408346 4.945149 13 H 2.996173 3.984176 3.360787 3.455798 4.408108 14 C 1.559805 2.269480 2.596057 2.711543 3.518412 15 H 2.228111 2.506105 3.519253 3.660581 4.319085 16 H 2.235812 2.983762 2.712232 2.382546 3.661427 11 12 13 14 15 11 C 0.000000 12 H 1.081497 0.000000 13 H 1.081271 1.764042 0.000000 14 C 1.574315 2.227419 2.259620 0.000000 15 H 2.227468 2.408584 3.022295 1.081494 0.000000 16 H 2.259569 3.022393 2.500528 1.081271 1.764036 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 -0.000024 0.795270 0.603468 2 1 0 0.000847 1.393850 1.499270 3 6 0 -1.297956 0.786993 -0.261905 4 1 0 -1.190389 1.251724 -1.232231 5 1 0 -2.158945 1.204697 0.241850 6 6 0 -0.000247 -0.795262 0.603477 7 1 0 0.000720 -1.393830 1.499286 8 6 0 -1.298354 -0.786698 -0.261603 9 1 0 -1.191330 -1.251923 -1.231752 10 1 0 -2.159415 -1.203710 0.242608 11 6 0 1.298098 0.787006 -0.261242 12 1 0 2.160125 1.203794 0.241584 13 1 0 1.192180 1.250359 -1.232444 14 6 0 1.297703 -0.787309 -0.261540 15 1 0 2.159669 -1.204791 0.240809 16 1 0 1.191215 -1.250169 -1.232914 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0248734 3.9391237 3.0375764 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 242.6797409157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.674406417 A.U. after 11 cycles Convg = 0.6258D-08 -V/T = 2.0012 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 0.000155110 -0.000536933 0.000878859 2 1 0.000032985 0.000196605 -0.000049740 3 6 -0.000264138 0.000169230 -0.000179992 4 1 0.000110999 -0.000019802 0.000009660 5 1 0.000144437 -0.000009403 0.000144621 6 6 0.000139819 -0.000460831 -0.000920513 7 1 0.000032524 0.000189921 0.000065652 8 6 -0.000263118 0.000151991 0.000196970 9 1 0.000110501 -0.000019395 -0.000013537 10 1 0.000141234 0.000002285 -0.000148322 11 6 -0.000450042 0.000423122 0.000317876 12 1 0.000135198 -0.000181636 0.000094755 13 1 0.000145909 -0.000083929 -0.000132720 14 6 -0.000453648 0.000446992 -0.000275236 15 1 0.000134467 -0.000173642 -0.000111180 16 1 0.000147763 -0.000094575 0.000122844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920513 RMS 0.000281203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000601205 RMS 0.000095572 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.45D-04 DEPred=-2.40D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 8.99D-02 DXNew= 1.2000D+00 2.6979D-01 Trust test= 1.02D+00 RLast= 8.99D-02 DXMaxT set to 7.14D-01 Eigenvalues --- 0.00232 0.00954 0.01785 0.02621 0.02714 Eigenvalues --- 0.02818 0.03606 0.04151 0.04360 0.04911 Eigenvalues --- 0.04913 0.04914 0.05439 0.05546 0.05702 Eigenvalues --- 0.05713 0.05769 0.05948 0.06343 0.07073 Eigenvalues --- 0.08083 0.08827 0.10021 0.10719 0.14988 Eigenvalues --- 0.16616 0.23839 0.24102 0.25771 0.25870 Eigenvalues --- 0.29956 0.31837 0.35926 0.35926 0.35926 Eigenvalues --- 0.35935 0.35948 0.36185 0.37230 0.37230 Eigenvalues --- 0.37333 0.404171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.11622352D-06. DIIS coeffs: 0.98903 0.01097 Iteration 1 RMS(Cart)= 0.00117195 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03596 -0.00009 -0.00004 -0.00010 -0.00014 2.03583 R2 2.94795 0.00012 0.00000 0.00039 0.00039 2.94834 R3 3.00567 -0.00060 0.00005 -0.00304 -0.00299 3.00268 R4 2.94756 0.00018 -0.00012 0.00095 0.00083 2.94839 R5 2.04325 -0.00008 0.00000 -0.00024 -0.00024 2.04301 R6 2.04366 0.00008 0.00000 0.00023 0.00023 2.04389 R7 2.97385 -0.00014 -0.00004 -0.00004 -0.00008 2.97376 R8 2.03596 -0.00009 -0.00004 -0.00009 -0.00014 2.03583 R9 2.94792 0.00012 0.00000 0.00038 0.00038 2.94830 R10 2.94760 0.00018 -0.00012 0.00094 0.00082 2.94843 R11 2.04325 -0.00008 0.00000 -0.00024 -0.00024 2.04301 R12 2.04366 0.00007 0.00000 0.00023 0.00023 2.04389 R13 2.04373 0.00004 -0.00005 0.00022 0.00017 2.04390 R14 2.04331 -0.00007 -0.00005 -0.00010 -0.00015 2.04316 R15 2.97503 -0.00034 0.00018 -0.00096 -0.00079 2.97424 R16 2.04373 0.00004 -0.00005 0.00022 0.00017 2.04390 R17 2.04331 -0.00007 -0.00005 -0.00010 -0.00015 2.04316 A1 2.05427 -0.00006 0.00013 -0.00151 -0.00138 2.05289 A2 2.15986 -0.00004 0.00004 0.00115 0.00119 2.16105 A3 2.05241 0.00005 -0.00015 0.00060 0.00045 2.05286 A4 1.56538 0.00008 -0.00001 0.00051 0.00050 1.56587 A5 1.96588 -0.00004 -0.00001 -0.00053 -0.00054 1.96534 A6 1.56562 0.00004 0.00002 0.00035 0.00038 1.56599 A7 1.99629 0.00007 0.00003 0.00138 0.00141 1.99770 A8 1.98444 0.00003 -0.00003 0.00005 0.00002 1.98446 A9 1.57621 -0.00008 0.00001 -0.00051 -0.00050 1.57571 A10 1.90839 0.00000 0.00000 0.00018 0.00018 1.90857 A11 2.01530 0.00006 0.00013 0.00090 0.00103 2.01633 A12 1.96704 -0.00009 -0.00014 -0.00213 -0.00227 1.96476 A13 2.15986 -0.00004 0.00004 0.00116 0.00119 2.16105 A14 1.56542 0.00008 -0.00001 0.00051 0.00049 1.56591 A15 1.56558 0.00005 0.00002 0.00035 0.00037 1.56595 A16 2.05430 -0.00006 0.00013 -0.00149 -0.00136 2.05294 A17 2.05239 0.00005 -0.00015 0.00058 0.00043 2.05282 A18 1.96587 -0.00004 -0.00001 -0.00053 -0.00054 1.96533 A19 1.57618 -0.00008 0.00001 -0.00050 -0.00049 1.57569 A20 2.01537 0.00006 0.00013 0.00090 0.00103 2.01640 A21 1.96697 -0.00009 -0.00014 -0.00213 -0.00228 1.96469 A22 1.99637 0.00007 0.00003 0.00137 0.00140 1.99777 A23 1.98437 0.00003 -0.00003 0.00005 0.00002 1.98439 A24 1.90840 0.00000 0.00000 0.00018 0.00018 1.90858 A25 1.98621 -0.00007 -0.00011 -0.00189 -0.00201 1.98420 A26 1.99781 -0.00003 -0.00003 -0.00056 -0.00059 1.99721 A27 1.57599 -0.00005 -0.00002 -0.00036 -0.00038 1.57561 A28 1.90767 0.00005 0.00001 0.00121 0.00123 1.90890 A29 1.96673 -0.00005 0.00010 -0.00160 -0.00151 1.96522 A30 2.01344 0.00013 0.00005 0.00280 0.00285 2.01630 A31 1.57600 -0.00004 -0.00002 -0.00035 -0.00037 1.57563 A32 1.98630 -0.00007 -0.00012 -0.00190 -0.00202 1.98428 A33 1.99772 -0.00003 -0.00003 -0.00055 -0.00059 1.99713 A34 1.96680 -0.00005 0.00010 -0.00160 -0.00150 1.96530 A35 2.01337 0.00013 0.00005 0.00280 0.00285 2.01622 A36 1.90767 0.00005 0.00001 0.00121 0.00122 1.90889 D1 1.97264 -0.00001 -0.00025 -0.00222 -0.00246 1.97018 D2 -0.23676 -0.00010 -0.00025 -0.00373 -0.00397 -0.24073 D3 -2.24528 0.00002 -0.00009 -0.00112 -0.00121 -2.24649 D4 -2.06505 -0.00004 -0.00016 -0.00111 -0.00127 -2.06632 D5 2.00874 -0.00013 -0.00016 -0.00263 -0.00278 2.00596 D6 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D7 -0.50212 0.00004 -0.00014 -0.00051 -0.00065 -0.50278 D8 -2.71152 -0.00005 -0.00014 -0.00202 -0.00216 -2.71368 D9 1.56314 0.00008 0.00002 0.00058 0.00060 1.56374 D10 -0.00029 0.00000 0.00000 -0.00001 -0.00001 -0.00030 D11 2.15951 -0.00003 0.00017 -0.00100 -0.00083 2.15867 D12 -2.15777 -0.00007 0.00016 -0.00154 -0.00138 -2.15915 D13 -2.16002 0.00003 -0.00017 0.00101 0.00085 -2.15917 D14 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D15 1.96569 -0.00005 -0.00001 -0.00052 -0.00053 1.96516 D16 2.15725 0.00007 -0.00016 0.00155 0.00139 2.15864 D17 -1.96614 0.00005 0.00001 0.00056 0.00056 -1.96557 D18 -0.00023 0.00000 0.00000 0.00002 0.00002 -0.00021 D19 0.23667 0.00009 -0.00008 0.00421 0.00413 0.24080 D20 -1.97463 0.00011 0.00003 0.00468 0.00471 -1.96991 D21 2.24512 0.00000 0.00000 0.00185 0.00184 2.24696 D22 2.71219 -0.00001 -0.00007 0.00163 0.00157 2.71376 D23 0.50090 0.00001 0.00004 0.00211 0.00215 0.50305 D24 -1.56254 -0.00010 0.00001 -0.00072 -0.00072 -1.56326 D25 -2.00823 0.00010 -0.00007 0.00234 0.00226 -2.00596 D26 2.06366 0.00012 0.00004 0.00282 0.00285 2.06651 D27 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00021 D28 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D29 -2.04886 -0.00005 -0.00008 -0.00150 -0.00157 -2.05044 D30 2.02382 -0.00002 -0.00005 -0.00061 -0.00066 2.02315 D31 2.04833 0.00005 0.00008 0.00153 0.00161 2.04994 D32 -0.00032 0.00000 0.00000 0.00002 0.00002 -0.00030 D33 -2.21082 0.00003 0.00002 0.00090 0.00093 -2.20989 D34 -2.02436 0.00002 0.00005 0.00065 0.00070 -2.02366 D35 2.21018 -0.00003 -0.00002 -0.00087 -0.00089 2.20929 D36 -0.00032 0.00000 0.00000 0.00002 0.00002 -0.00031 D37 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D38 2.06557 0.00004 0.00016 0.00108 0.00124 2.06681 D39 -2.00821 0.00013 0.00016 0.00259 0.00275 -2.00546 D40 2.24576 -0.00002 0.00009 0.00109 0.00118 2.24694 D41 -1.97208 0.00001 0.00025 0.00219 0.00244 -1.96964 D42 0.23733 0.00010 0.00024 0.00370 0.00395 0.24128 D43 -1.56268 -0.00008 -0.00002 -0.00061 -0.00063 -1.56332 D44 0.50267 -0.00004 0.00014 0.00049 0.00063 0.50330 D45 2.71208 0.00005 0.00014 0.00199 0.00213 2.71421 D46 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00021 D47 2.00878 -0.00010 0.00007 -0.00237 -0.00229 2.00648 D48 -2.06311 -0.00012 -0.00004 -0.00286 -0.00289 -2.06601 D49 -2.24463 0.00000 0.00000 -0.00188 -0.00188 -2.24651 D50 -0.23608 -0.00009 0.00008 -0.00423 -0.00415 -0.24023 D51 1.97522 -0.00011 -0.00003 -0.00472 -0.00475 1.97046 D52 1.56302 0.00010 -0.00001 0.00068 0.00067 1.56369 D53 -2.71161 0.00001 0.00007 -0.00167 -0.00160 -2.71322 D54 -0.50032 -0.00001 -0.00004 -0.00216 -0.00220 -0.50252 D55 -0.00023 0.00000 0.00000 0.00002 0.00002 -0.00021 D56 -2.02628 0.00011 0.00012 0.00262 0.00274 -2.02354 D57 2.04934 -0.00003 -0.00003 -0.00009 -0.00013 2.04921 D58 2.02570 -0.00011 -0.00012 -0.00257 -0.00269 2.02301 D59 -0.00035 0.00000 0.00000 0.00003 0.00003 -0.00032 D60 -2.20792 -0.00014 -0.00015 -0.00268 -0.00283 -2.21075 D61 -2.04991 0.00003 0.00003 0.00014 0.00017 -2.04974 D62 2.20722 0.00014 0.00015 0.00274 0.00289 2.21011 D63 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00031 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.004805 0.001800 NO RMS Displacement 0.001172 0.001200 YES Predicted change in Energy=-5.935096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204645 -0.696721 -0.821541 2 1 0 0.250929 -1.438440 -1.456291 3 6 0 0.461455 0.712920 -0.762966 4 1 0 -0.133831 1.507441 -1.190955 5 1 0 1.455949 0.741813 -1.187181 6 6 0 -0.189183 -0.761338 0.766019 7 1 0 0.277831 -1.551961 1.329416 8 6 0 0.477043 0.648774 0.809296 9 1 0 -0.108761 1.405460 1.312350 10 1 0 1.479796 0.643517 1.214605 11 6 0 -1.763012 -0.625181 -0.795953 12 1 0 -2.244814 -1.484649 -1.242058 13 1 0 -2.176232 0.278716 -1.221624 14 6 0 -1.747704 -0.688863 0.776583 15 1 0 -2.221683 -1.581784 1.161105 16 1 0 -2.151597 0.177497 1.281825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077312 0.000000 3 C 1.560195 2.270104 0.000000 4 H 2.236026 2.982727 1.081112 0.000000 5 H 2.227250 2.505593 1.081579 1.764540 0.000000 6 C 1.588950 2.364493 2.221387 2.996694 2.963261 7 H 2.364494 2.788148 3.088926 3.985182 3.603140 8 C 2.221415 3.088766 1.573647 2.260858 2.225497 9 H 2.996974 3.985288 2.260905 2.505506 3.022648 10 H 2.963017 3.602547 2.225449 3.022726 2.403915 11 C 1.560219 2.270109 2.596123 2.712625 3.519012 12 H 2.227096 2.505347 3.518910 3.662167 4.319235 13 H 2.235777 2.982416 2.712248 2.383717 3.661746 14 C 2.221507 3.089033 3.035718 3.361479 4.020770 15 H 2.963556 3.603487 4.020814 4.408472 4.943534 16 H 2.996503 3.985054 3.360935 3.457567 4.407815 6 7 8 9 10 6 C 0.000000 7 H 1.077312 0.000000 8 C 1.560175 2.270119 0.000000 9 H 2.236059 2.982630 1.081112 0.000000 10 H 2.227182 2.505598 1.081581 1.764546 0.000000 11 C 2.221539 3.088876 3.036055 3.362290 4.020913 12 H 2.963304 3.602880 4.020952 4.409133 4.943380 13 H 2.996799 3.985173 3.361762 3.459048 4.408495 14 C 1.560241 2.270100 2.596120 2.712816 3.519070 15 H 2.227169 2.505352 3.518846 3.662096 4.319233 16 H 2.235740 2.982517 2.712035 2.383696 3.661791 11 12 13 14 15 11 C 0.000000 12 H 1.081586 0.000000 13 H 1.081192 1.764817 0.000000 14 C 1.573899 2.226052 2.261123 0.000000 15 H 2.226105 2.405236 3.023396 1.081583 0.000000 16 H 2.261072 3.023475 2.505615 1.081192 1.764810 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 -0.000139 -0.794475 0.603649 2 1 0 -0.000110 -1.394075 1.498680 3 6 0 1.297839 -0.786959 -0.262032 4 1 0 1.191746 -1.252660 -1.231914 5 1 0 2.159482 -1.202412 0.242726 6 6 0 0.000064 0.794475 0.603652 7 1 0 -0.000020 1.394073 1.498685 8 6 0 1.298198 0.786689 -0.261757 9 1 0 1.192610 1.252846 -1.231475 10 1 0 2.159903 1.201503 0.243427 11 6 0 -1.298284 -0.786815 -0.261824 12 1 0 -2.159752 -1.202157 0.243341 13 1 0 -1.191971 -1.252905 -1.231584 14 6 0 -1.297922 0.787084 -0.262101 15 1 0 -2.159330 1.203079 0.242624 16 1 0 -1.191086 1.252710 -1.232027 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0271473 3.9385597 3.0380893 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 242.6937373955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.674412904 A.U. after 13 cycles Convg = 0.2101D-08 -V/T = 2.0012 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 0.000071662 -0.000132706 0.000068295 2 1 -0.000019381 0.000038779 -0.000000034 3 6 -0.000059489 0.000094616 -0.000065524 4 1 0.000001382 -0.000027627 -0.000021594 5 1 0.000002252 -0.000043628 -0.000005606 6 6 0.000068248 -0.000125796 -0.000081360 7 1 -0.000019105 0.000038964 0.000003478 8 6 -0.000056017 0.000087992 0.000074801 9 1 0.000001562 -0.000029439 0.000018823 10 1 0.000002532 -0.000043295 0.000002445 11 6 0.000016267 0.000162927 -0.000010226 12 1 -0.000001619 -0.000004964 0.000040204 13 1 -0.000011179 -0.000089358 0.000011057 14 6 0.000017015 0.000164178 0.000023899 15 1 -0.000002110 -0.000002151 -0.000041293 16 1 -0.000012020 -0.000088490 -0.000017364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164178 RMS 0.000059935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076673 RMS 0.000021350 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -6.49D-06 DEPred=-5.94D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 1.78D-02 DXNew= 1.2000D+00 5.3519D-02 Trust test= 1.09D+00 RLast= 1.78D-02 DXMaxT set to 7.14D-01 Eigenvalues --- 0.00232 0.00954 0.01618 0.02624 0.02709 Eigenvalues --- 0.02766 0.03611 0.04063 0.04353 0.04907 Eigenvalues --- 0.04909 0.05035 0.05457 0.05626 0.05717 Eigenvalues --- 0.05767 0.05940 0.06141 0.06330 0.07079 Eigenvalues --- 0.08075 0.08886 0.10018 0.10839 0.14506 Eigenvalues --- 0.16613 0.23401 0.24101 0.25771 0.26013 Eigenvalues --- 0.30277 0.32011 0.35906 0.35926 0.35926 Eigenvalues --- 0.35927 0.35947 0.36191 0.37230 0.37230 Eigenvalues --- 0.37253 0.406481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.62308569D-07. DIIS coeffs: 1.10230 -0.10101 -0.00130 Iteration 1 RMS(Cart)= 0.00031807 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03583 -0.00003 -0.00001 -0.00008 -0.00009 2.03574 R2 2.94834 -0.00001 0.00004 -0.00010 -0.00006 2.94828 R3 3.00268 -0.00004 -0.00031 -0.00002 -0.00033 3.00235 R4 2.94839 0.00000 0.00010 -0.00008 0.00002 2.94841 R5 2.04301 -0.00001 -0.00002 -0.00003 -0.00006 2.04295 R6 2.04389 0.00000 0.00002 0.00001 0.00003 2.04392 R7 2.97376 0.00008 0.00000 0.00039 0.00039 2.97415 R8 2.03583 -0.00004 -0.00001 -0.00008 -0.00009 2.03574 R9 2.94830 -0.00001 0.00004 -0.00010 -0.00006 2.94824 R10 2.94843 0.00000 0.00010 -0.00008 0.00002 2.94845 R11 2.04301 -0.00001 -0.00002 -0.00003 -0.00006 2.04295 R12 2.04389 0.00000 0.00002 0.00001 0.00003 2.04392 R13 2.04390 -0.00001 0.00002 0.00000 0.00002 2.04392 R14 2.04316 -0.00007 -0.00001 -0.00017 -0.00018 2.04298 R15 2.97424 -0.00005 -0.00010 -0.00007 -0.00018 2.97406 R16 2.04390 -0.00001 0.00002 0.00000 0.00002 2.04392 R17 2.04316 -0.00007 -0.00001 -0.00017 -0.00018 2.04298 A1 2.05289 0.00001 -0.00016 0.00012 -0.00004 2.05285 A2 2.16105 -0.00001 0.00012 0.00029 0.00041 2.16145 A3 2.05286 0.00002 0.00006 -0.00001 0.00006 2.05292 A4 1.56587 0.00002 0.00005 0.00007 0.00012 1.56599 A5 1.96534 -0.00004 -0.00005 -0.00044 -0.00050 1.96484 A6 1.56599 0.00000 0.00004 -0.00001 0.00002 1.56602 A7 1.99770 0.00000 0.00014 -0.00012 0.00002 1.99772 A8 1.98446 -0.00002 0.00001 -0.00056 -0.00056 1.98390 A9 1.57571 -0.00002 -0.00005 -0.00007 -0.00012 1.57559 A10 1.90857 0.00000 0.00002 0.00014 0.00016 1.90873 A11 2.01633 0.00002 0.00009 0.00051 0.00060 2.01693 A12 1.96476 0.00001 -0.00022 0.00004 -0.00018 1.96459 A13 2.16105 -0.00001 0.00012 0.00029 0.00040 2.16145 A14 1.56591 0.00002 0.00005 0.00007 0.00012 1.56603 A15 1.56595 0.00000 0.00004 -0.00001 0.00003 1.56598 A16 2.05294 0.00001 -0.00015 0.00011 -0.00004 2.05289 A17 2.05282 0.00002 0.00006 -0.00001 0.00005 2.05287 A18 1.96533 -0.00004 -0.00005 -0.00043 -0.00049 1.96484 A19 1.57569 -0.00002 -0.00005 -0.00007 -0.00012 1.57557 A20 2.01640 0.00002 0.00009 0.00051 0.00060 2.01700 A21 1.96469 0.00001 -0.00022 0.00004 -0.00017 1.96452 A22 1.99777 0.00000 0.00014 -0.00012 0.00002 1.99779 A23 1.98439 -0.00002 0.00001 -0.00056 -0.00055 1.98384 A24 1.90858 0.00000 0.00002 0.00014 0.00016 1.90874 A25 1.98420 -0.00001 -0.00019 -0.00001 -0.00021 1.98400 A26 1.99721 0.00003 -0.00006 0.00047 0.00041 1.99763 A27 1.57561 0.00000 -0.00004 0.00001 -0.00003 1.57559 A28 1.90890 -0.00001 0.00012 -0.00019 -0.00006 1.90884 A29 1.96522 -0.00002 -0.00017 -0.00045 -0.00061 1.96461 A30 2.01630 0.00001 0.00029 0.00020 0.00049 2.01679 A31 1.57563 0.00000 -0.00004 0.00001 -0.00003 1.57560 A32 1.98428 -0.00001 -0.00019 -0.00002 -0.00021 1.98407 A33 1.99713 0.00003 -0.00006 0.00048 0.00042 1.99755 A34 1.96530 -0.00002 -0.00016 -0.00046 -0.00062 1.96468 A35 2.01622 0.00001 0.00029 0.00021 0.00050 2.01672 A36 1.90889 -0.00001 0.00012 -0.00019 -0.00006 1.90883 D1 1.97018 -0.00002 -0.00022 -0.00095 -0.00118 1.96900 D2 -0.24073 -0.00001 -0.00038 -0.00055 -0.00093 -0.24166 D3 -2.24649 -0.00001 -0.00011 -0.00044 -0.00055 -2.24704 D4 -2.06632 -0.00001 -0.00011 -0.00051 -0.00062 -2.06695 D5 2.00596 0.00000 -0.00027 -0.00011 -0.00037 2.00558 D6 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D7 -0.50278 -0.00001 -0.00005 -0.00049 -0.00054 -0.50332 D8 -2.71368 0.00000 -0.00020 -0.00009 -0.00029 -2.71398 D9 1.56374 0.00001 0.00006 0.00002 0.00008 1.56382 D10 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00029 D11 2.15867 0.00002 -0.00011 0.00033 0.00023 2.15890 D12 -2.15915 -0.00002 -0.00016 -0.00010 -0.00026 -2.15941 D13 -2.15917 -0.00002 0.00011 -0.00032 -0.00022 -2.15939 D14 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D15 1.96516 -0.00004 -0.00005 -0.00043 -0.00049 1.96468 D16 2.15864 0.00002 0.00016 0.00012 0.00028 2.15892 D17 -1.96557 0.00004 0.00006 0.00044 0.00050 -1.96507 D18 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D19 0.24080 0.00002 0.00043 0.00082 0.00126 0.24205 D20 -1.96991 0.00001 0.00048 0.00068 0.00116 -1.96875 D21 2.24696 0.00000 0.00019 0.00033 0.00052 2.24748 D22 2.71376 0.00001 0.00017 0.00041 0.00058 2.71434 D23 0.50305 0.00000 0.00022 0.00027 0.00049 0.50354 D24 -1.56326 -0.00002 -0.00007 -0.00008 -0.00015 -1.56341 D25 -2.00596 0.00003 0.00024 0.00049 0.00073 -2.00524 D26 2.06651 0.00002 0.00029 0.00035 0.00063 2.06715 D27 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D28 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D29 -2.05044 0.00000 -0.00015 0.00005 -0.00010 -2.05054 D30 2.02315 -0.00003 -0.00006 -0.00064 -0.00070 2.02246 D31 2.04994 0.00000 0.00016 -0.00004 0.00011 2.05005 D32 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00029 D33 -2.20989 -0.00003 0.00009 -0.00068 -0.00059 -2.21048 D34 -2.02366 0.00003 0.00007 0.00065 0.00071 -2.02295 D35 2.20929 0.00003 -0.00009 0.00069 0.00060 2.20989 D36 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D37 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D38 2.06681 0.00001 0.00011 0.00050 0.00061 2.06742 D39 -2.00546 0.00000 0.00026 0.00010 0.00036 -2.00509 D40 2.24694 0.00001 0.00011 0.00044 0.00055 2.24748 D41 -1.96964 0.00002 0.00022 0.00094 0.00116 -1.96848 D42 0.24128 0.00001 0.00037 0.00054 0.00091 0.24219 D43 -1.56332 -0.00001 -0.00006 -0.00002 -0.00009 -1.56340 D44 0.50330 0.00001 0.00005 0.00048 0.00053 0.50382 D45 2.71421 -0.00001 0.00020 0.00008 0.00028 2.71449 D46 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D47 2.00648 -0.00003 -0.00024 -0.00052 -0.00076 2.00572 D48 -2.06601 -0.00002 -0.00029 -0.00037 -0.00066 -2.06667 D49 -2.24651 0.00000 -0.00019 -0.00034 -0.00054 -2.24704 D50 -0.24023 -0.00002 -0.00043 -0.00085 -0.00129 -0.24152 D51 1.97046 -0.00001 -0.00048 -0.00071 -0.00119 1.96927 D52 1.56369 0.00002 0.00007 0.00007 0.00014 1.56383 D53 -2.71322 -0.00001 -0.00017 -0.00044 -0.00061 -2.71383 D54 -0.50252 0.00000 -0.00022 -0.00029 -0.00051 -0.50303 D55 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D56 -2.02354 0.00001 0.00027 0.00012 0.00038 -2.02316 D57 2.04921 0.00003 -0.00001 0.00061 0.00060 2.04981 D58 2.02301 -0.00001 -0.00026 -0.00010 -0.00036 2.02266 D59 -0.00032 0.00000 0.00000 0.00001 0.00002 -0.00030 D60 -2.21075 0.00002 -0.00027 0.00050 0.00023 -2.21051 D61 -2.04974 -0.00003 0.00001 -0.00058 -0.00057 -2.05031 D62 2.21011 -0.00002 0.00028 -0.00047 -0.00019 2.20992 D63 -0.00031 0.00000 0.00000 0.00002 0.00002 -0.00029 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-3.403946D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5602 -DE/DX = 0.0 ! ! R3 R(1,6) 1.589 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5602 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0811 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0816 -DE/DX = 0.0 ! ! R7 R(3,8) 1.5736 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0773 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5602 -DE/DX = 0.0 ! ! R10 R(6,14) 1.5602 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0816 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0816 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0812 -DE/DX = -0.0001 ! ! R15 R(11,14) 1.5739 -DE/DX = -0.0001 ! ! R16 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0812 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 117.6217 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.8188 -DE/DX = 0.0 ! ! A3 A(2,1,11) 117.6203 -DE/DX = 0.0 ! ! A4 A(3,1,6) 89.7179 -DE/DX = 0.0 ! ! A5 A(3,1,11) 112.6055 -DE/DX = 0.0 ! ! A6 A(6,1,11) 89.7248 -DE/DX = 0.0 ! ! A7 A(1,3,4) 114.4597 -DE/DX = 0.0 ! ! A8 A(1,3,5) 113.7013 -DE/DX = 0.0 ! ! A9 A(1,3,8) 90.2813 -DE/DX = 0.0 ! ! A10 A(4,3,5) 109.353 -DE/DX = 0.0 ! ! A11 A(4,3,8) 115.5273 -DE/DX = 0.0 ! ! A12 A(5,3,8) 112.5726 -DE/DX = 0.0 ! ! A13 A(1,6,7) 123.8189 -DE/DX = 0.0 ! ! A14 A(1,6,8) 89.7201 -DE/DX = 0.0 ! ! A15 A(1,6,14) 89.7224 -DE/DX = 0.0 ! ! A16 A(7,6,8) 117.6247 -DE/DX = 0.0 ! ! A17 A(7,6,14) 117.6178 -DE/DX = 0.0 ! ! A18 A(8,6,14) 112.6051 -DE/DX = 0.0 ! ! A19 A(3,8,6) 90.2806 -DE/DX = 0.0 ! ! A20 A(3,8,9) 115.5313 -DE/DX = 0.0 ! ! A21 A(3,8,10) 112.5686 -DE/DX = 0.0 ! ! A22 A(6,8,9) 114.4639 -DE/DX = 0.0 ! ! A23 A(6,8,10) 113.697 -DE/DX = 0.0 ! ! A24 A(9,8,10) 109.3534 -DE/DX = 0.0 ! ! A25 A(1,11,12) 113.6863 -DE/DX = 0.0 ! ! A26 A(1,11,13) 114.4319 -DE/DX = 0.0 ! ! A27 A(1,11,14) 90.2759 -DE/DX = 0.0 ! ! A28 A(12,11,13) 109.3718 -DE/DX = 0.0 ! ! A29 A(12,11,14) 112.5989 -DE/DX = 0.0 ! ! A30 A(13,11,14) 115.5252 -DE/DX = 0.0 ! ! A31 A(6,14,11) 90.2768 -DE/DX = 0.0 ! ! A32 A(6,14,15) 113.6909 -DE/DX = 0.0 ! ! A33 A(6,14,16) 114.4272 -DE/DX = 0.0 ! ! A34 A(11,14,15) 112.6034 -DE/DX = 0.0 ! ! A35 A(11,14,16) 115.5209 -DE/DX = 0.0 ! ! A36 A(15,14,16) 109.3713 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 112.8827 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -13.7929 -DE/DX = 0.0 ! ! D3 D(2,1,3,8) -128.7143 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -118.3915 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 114.9328 -DE/DX = 0.0 ! ! D6 D(6,1,3,8) 0.0114 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) -28.807 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) -155.4827 -DE/DX = 0.0 ! ! D9 D(11,1,3,8) 89.5959 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -0.017 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 123.6829 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) -123.71 -DE/DX = 0.0 ! ! D13 D(3,1,6,7) -123.7114 -DE/DX = 0.0 ! ! D14 D(3,1,6,8) -0.0115 -DE/DX = 0.0 ! ! D15 D(3,1,6,14) 112.5956 -DE/DX = 0.0 ! ! D16 D(11,1,6,7) 123.6811 -DE/DX = 0.0 ! ! D17 D(11,1,6,8) -112.619 -DE/DX = 0.0 ! ! D18 D(11,1,6,14) -0.0119 -DE/DX = 0.0 ! ! D19 D(2,1,11,12) 13.7967 -DE/DX = 0.0 ! ! D20 D(2,1,11,13) -112.8676 -DE/DX = 0.0 ! ! D21 D(2,1,11,14) 128.7415 -DE/DX = 0.0 ! ! D22 D(3,1,11,12) 155.487 -DE/DX = 0.0 ! ! D23 D(3,1,11,13) 28.8227 -DE/DX = 0.0 ! ! D24 D(3,1,11,14) -89.5681 -DE/DX = 0.0 ! ! D25 D(6,1,11,12) -114.9331 -DE/DX = 0.0 ! ! D26 D(6,1,11,13) 118.4026 -DE/DX = 0.0 ! ! D27 D(6,1,11,14) 0.0118 -DE/DX = 0.0 ! ! D28 D(1,3,8,6) -0.0116 -DE/DX = 0.0 ! ! D29 D(1,3,8,9) -117.4814 -DE/DX = 0.0 ! ! D30 D(1,3,8,10) 115.9182 -DE/DX = 0.0 ! ! D31 D(4,3,8,6) 117.4526 -DE/DX = 0.0 ! ! D32 D(4,3,8,9) -0.0171 -DE/DX = 0.0 ! ! D33 D(4,3,8,10) -126.6175 -DE/DX = 0.0 ! ! D34 D(5,3,8,6) -115.9474 -DE/DX = 0.0 ! ! D35 D(5,3,8,9) 126.5828 -DE/DX = 0.0 ! ! D36 D(5,3,8,10) -0.0176 -DE/DX = 0.0 ! ! D37 D(1,6,8,3) 0.0114 -DE/DX = 0.0 ! ! D38 D(1,6,8,9) 118.4196 -DE/DX = 0.0 ! ! D39 D(1,6,8,10) -114.9042 -DE/DX = 0.0 ! ! D40 D(7,6,8,3) 128.7399 -DE/DX = 0.0 ! ! D41 D(7,6,8,9) -112.8519 -DE/DX = 0.0 ! ! D42 D(7,6,8,10) 13.8243 -DE/DX = 0.0 ! ! D43 D(14,6,8,3) -89.5714 -DE/DX = 0.0 ! ! D44 D(14,6,8,9) 28.8368 -DE/DX = 0.0 ! ! D45 D(14,6,8,10) 155.513 -DE/DX = 0.0 ! ! D46 D(1,6,14,11) 0.0118 -DE/DX = 0.0 ! ! D47 D(1,6,14,15) 114.963 -DE/DX = 0.0 ! ! D48 D(1,6,14,16) -118.3735 -DE/DX = 0.0 ! ! D49 D(7,6,14,11) -128.7155 -DE/DX = 0.0 ! ! D50 D(7,6,14,15) -13.7643 -DE/DX = 0.0 ! ! D51 D(7,6,14,16) 112.8993 -DE/DX = 0.0 ! ! D52 D(8,6,14,11) 89.593 -DE/DX = 0.0 ! ! D53 D(8,6,14,15) -155.4558 -DE/DX = 0.0 ! ! D54 D(8,6,14,16) -28.7923 -DE/DX = 0.0 ! ! D55 D(1,11,14,6) -0.012 -DE/DX = 0.0 ! ! D56 D(1,11,14,15) -115.9405 -DE/DX = 0.0 ! ! D57 D(1,11,14,16) 117.4113 -DE/DX = 0.0 ! ! D58 D(12,11,14,6) 115.9102 -DE/DX = 0.0 ! ! D59 D(12,11,14,15) -0.0183 -DE/DX = 0.0 ! ! D60 D(12,11,14,16) -126.6665 -DE/DX = 0.0 ! ! D61 D(13,11,14,6) -117.4413 -DE/DX = 0.0 ! ! D62 D(13,11,14,15) 126.6302 -DE/DX = 0.0 ! ! D63 D(13,11,14,16) -0.018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204645 -0.696721 -0.821541 2 1 0 0.250929 -1.438440 -1.456291 3 6 0 0.461455 0.712920 -0.762966 4 1 0 -0.133831 1.507441 -1.190955 5 1 0 1.455949 0.741813 -1.187181 6 6 0 -0.189183 -0.761338 0.766019 7 1 0 0.277831 -1.551961 1.329416 8 6 0 0.477043 0.648774 0.809296 9 1 0 -0.108761 1.405460 1.312350 10 1 0 1.479796 0.643517 1.214605 11 6 0 -1.763012 -0.625181 -0.795953 12 1 0 -2.244814 -1.484649 -1.242058 13 1 0 -2.176232 0.278716 -1.221624 14 6 0 -1.747704 -0.688863 0.776583 15 1 0 -2.221683 -1.581784 1.161105 16 1 0 -2.151597 0.177497 1.281825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077312 0.000000 3 C 1.560195 2.270104 0.000000 4 H 2.236026 2.982727 1.081112 0.000000 5 H 2.227250 2.505593 1.081579 1.764540 0.000000 6 C 1.588950 2.364493 2.221387 2.996694 2.963261 7 H 2.364494 2.788148 3.088926 3.985182 3.603140 8 C 2.221415 3.088766 1.573647 2.260858 2.225497 9 H 2.996974 3.985288 2.260905 2.505506 3.022648 10 H 2.963017 3.602547 2.225449 3.022726 2.403915 11 C 1.560219 2.270109 2.596123 2.712625 3.519012 12 H 2.227096 2.505347 3.518910 3.662167 4.319235 13 H 2.235777 2.982416 2.712248 2.383717 3.661746 14 C 2.221507 3.089033 3.035718 3.361479 4.020770 15 H 2.963556 3.603487 4.020814 4.408472 4.943534 16 H 2.996503 3.985054 3.360935 3.457567 4.407815 6 7 8 9 10 6 C 0.000000 7 H 1.077312 0.000000 8 C 1.560175 2.270119 0.000000 9 H 2.236059 2.982630 1.081112 0.000000 10 H 2.227182 2.505598 1.081581 1.764546 0.000000 11 C 2.221539 3.088876 3.036055 3.362290 4.020913 12 H 2.963304 3.602880 4.020952 4.409133 4.943380 13 H 2.996799 3.985173 3.361762 3.459048 4.408495 14 C 1.560241 2.270100 2.596120 2.712816 3.519070 15 H 2.227169 2.505352 3.518846 3.662096 4.319233 16 H 2.235740 2.982517 2.712035 2.383696 3.661791 11 12 13 14 15 11 C 0.000000 12 H 1.081586 0.000000 13 H 1.081192 1.764817 0.000000 14 C 1.573899 2.226052 2.261123 0.000000 15 H 2.226105 2.405236 3.023396 1.081583 0.000000 16 H 2.261072 3.023475 2.505615 1.081192 1.764810 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 -0.000139 -0.794475 0.603649 2 1 0 -0.000110 -1.394075 1.498680 3 6 0 1.297839 -0.786959 -0.262032 4 1 0 1.191746 -1.252660 -1.231914 5 1 0 2.159482 -1.202412 0.242726 6 6 0 0.000064 0.794475 0.603652 7 1 0 -0.000020 1.394073 1.498685 8 6 0 1.298198 0.786689 -0.261757 9 1 0 1.192610 1.252846 -1.231475 10 1 0 2.159903 1.201503 0.243427 11 6 0 -1.298284 -0.786815 -0.261824 12 1 0 -2.159752 -1.202157 0.243341 13 1 0 -1.191971 -1.252905 -1.231584 14 6 0 -1.297922 0.787084 -0.262101 15 1 0 -2.159330 1.203079 0.242624 16 1 0 -1.191086 1.252710 -1.232027 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0271473 3.9385597 3.0380893 ********************************************************************** 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 -- -11.16561 -11.16526 -11.15795 -11.15762 -11.15737 Alpha occ. eigenvalues -- -11.15712 -1.15826 -1.00647 -0.92410 -0.84770 Alpha occ. eigenvalues -- -0.81600 -0.69780 -0.67970 -0.61442 -0.61019 Alpha occ. eigenvalues -- -0.56193 -0.53898 -0.49135 -0.47391 -0.44606 Alpha occ. eigenvalues -- -0.43556 -0.39874 -0.38911 Alpha virt. eigenvalues -- 0.25055 0.26391 0.28023 0.29801 0.33061 Alpha virt. eigenvalues -- 0.33594 0.34412 0.35529 0.37741 0.39071 Alpha virt. eigenvalues -- 0.41146 0.41774 0.42519 0.44638 0.48177 Alpha virt. eigenvalues -- 0.58504 0.61838 0.84990 0.97126 0.97716 Alpha virt. eigenvalues -- 0.99778 0.99904 1.02886 1.04684 1.04747 Alpha virt. eigenvalues -- 1.05422 1.08522 1.08709 1.10782 1.13955 Alpha virt. eigenvalues -- 1.19877 1.21019 1.25303 1.29239 1.33798 Alpha virt. eigenvalues -- 1.35695 1.36826 1.39127 1.40521 1.40710 Alpha virt. eigenvalues -- 1.42674 1.43406 1.47211 1.86275 1.89085 Alpha virt. eigenvalues -- 1.95532 2.16748 2.34091 2.41946 2.72154 Alpha virt. eigenvalues -- 3.14036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.874148 0.404906 0.213047 -0.038270 -0.039051 0.165077 2 H 0.404906 0.451484 -0.021555 0.000591 -0.002387 -0.024006 3 C 0.213047 -0.021555 5.506772 0.385261 0.386978 -0.221839 4 H -0.038270 0.000591 0.385261 0.493779 -0.019467 0.011426 5 H -0.039051 -0.002387 0.386978 -0.019467 0.488501 0.008089 6 C 0.165077 -0.024006 -0.221839 0.011426 0.008089 5.874150 7 H -0.024006 -0.000654 0.006306 -0.000118 -0.000183 0.404906 8 C -0.221830 0.006304 0.253437 -0.037265 -0.036636 0.213074 9 H 0.011426 -0.000118 -0.037258 -0.001481 0.001381 -0.038266 10 H 0.008089 -0.000183 -0.036645 0.001382 -0.003782 -0.039063 11 C 0.213006 -0.021559 -0.088357 -0.004171 0.002292 -0.221751 12 H -0.039077 -0.002388 0.002293 0.000078 -0.000032 0.008083 13 H -0.038328 0.000591 -0.004170 0.003229 0.000078 0.011432 14 C -0.221761 0.006305 0.035872 -0.001143 -0.000352 0.212978 15 H 0.008084 -0.000183 -0.000352 0.000009 0.000003 -0.039065 16 H 0.011432 -0.000118 -0.001145 0.000136 0.000009 -0.038333 7 8 9 10 11 12 1 C -0.024006 -0.221830 0.011426 0.008089 0.213006 -0.039077 2 H -0.000654 0.006304 -0.000118 -0.000183 -0.021559 -0.002388 3 C 0.006306 0.253437 -0.037258 -0.036645 -0.088357 0.002293 4 H -0.000118 -0.037265 -0.001481 0.001382 -0.004171 0.000078 5 H -0.000183 -0.036636 0.001381 -0.003782 0.002292 -0.000032 6 C 0.404906 0.213074 -0.038266 -0.039063 -0.221751 0.008083 7 H 0.451483 -0.021551 0.000590 -0.002388 0.006302 -0.000183 8 C -0.021551 5.506702 0.385263 0.386972 0.035875 -0.000352 9 H 0.000590 0.385263 0.493780 -0.019467 -0.001143 0.000009 10 H -0.002388 0.386972 -0.019467 0.488527 -0.000352 0.000003 11 C 0.006302 0.035875 -0.001143 -0.000352 5.506553 0.386962 12 H -0.000183 -0.000352 0.000009 0.000003 0.386962 0.488449 13 H -0.000118 -0.001145 0.000136 0.000009 0.385250 -0.019444 14 C -0.021562 -0.088357 -0.004170 0.002294 0.253515 -0.036571 15 H -0.002387 0.002292 0.000078 -0.000032 -0.036562 -0.003767 16 H 0.000592 -0.004172 0.003229 0.000078 -0.037252 0.001377 13 14 15 16 1 C -0.038328 -0.221761 0.008084 0.011432 2 H 0.000591 0.006305 -0.000183 -0.000118 3 C -0.004170 0.035872 -0.000352 -0.001145 4 H 0.003229 -0.001143 0.000009 0.000136 5 H 0.000078 -0.000352 0.000003 0.000009 6 C 0.011432 0.212978 -0.039065 -0.038333 7 H -0.000118 -0.021562 -0.002387 0.000592 8 C -0.001145 -0.088357 0.002292 -0.004172 9 H 0.000136 -0.004170 0.000078 0.003229 10 H 0.000009 0.002294 -0.000032 0.000078 11 C 0.385250 0.253515 -0.036562 -0.037252 12 H -0.019444 -0.036571 -0.003767 0.001377 13 H 0.493796 -0.037244 0.001376 -0.001479 14 C -0.037244 5.506626 0.386969 0.385247 15 H 0.001376 0.386969 0.488423 -0.019444 16 H -0.001479 0.385247 -0.019444 0.493796 Mulliken atomic charges: 1 1 C -0.286891 2 H 0.202971 3 C -0.378646 4 H 0.206026 5 H 0.214559 6 C -0.286893 7 H 0.202971 8 C -0.378611 9 H 0.206012 10 H 0.214559 11 C -0.378608 12 H 0.214558 13 H 0.206032 14 C -0.378643 15 H 0.214558 16 H 0.206046 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083920 3 C 0.041939 6 C -0.083922 8 C 0.041960 11 C 0.041982 14 C 0.041961 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 515.2472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= 0.1059 Tot= 0.1059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8836 YY= -39.5301 ZZ= -38.3472 XY= -0.0005 XZ= -0.0021 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0367 YY= -0.6098 ZZ= 0.5731 XY= -0.0005 XZ= -0.0021 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0080 YYY= 0.0000 ZZZ= -0.8643 XYY= -0.0038 XXY= 0.0000 XXZ= 2.7059 XZZ= 0.0023 YZZ= 0.0000 YYZ= 0.6698 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.5142 YYYY= -234.1661 ZZZZ= -112.7638 XXXY= -0.0044 XXXZ= -0.0097 YYYX= -0.0039 YYYZ= 0.0001 ZZZX= -0.0053 ZZZY= 0.0001 XXYY= -96.3115 XXZZ= -80.8749 YYZZ= -51.7224 XXYZ= 0.0000 YYXZ= -0.0060 ZZXY= 0.0025 N-N= 2.426937373955D+02 E-N=-1.024022541951D+03 KE= 2.313886879299D+02 1|1|UNPC-CH-LAPTOP-10|FOpt|RHF|3-21G|C6H10|CSY07|13-Feb-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.2046448072,- 0.6967211641,-0.8215409291|H,0.2509289303,-1.4384402549,-1.456290546|C ,0.4614546682,0.7129198427,-0.7629657562|H,-0.1338311209,1.5074413976, -1.1909545545|H,1.4559489453,0.7418125373,-1.187181215|C,-0.189183141, -0.7613382285,0.7660194354|H,0.2778312874,-1.5519605415,1.3294159647|C ,0.4770427215,0.6487737166,0.80929629|H,-0.1087606141,1.4054603704,1.3 123499115|H,1.4797959877,0.64351697,1.2146050076|C,-1.7630123807,-0.62 51810564,-0.7959525277|H,-2.2448140361,-1.4846494186,-1.2420575475|H,- 2.1762317169,0.2787159136,-1.2216241456|C,-1.7477037189,-0.6888625357, 0.7765831366|H,-2.221682889,-1.5817843733,1.1611051466|H,-2.1515973356 ,0.1774965748,1.2818246093||Version=IA32W-G09RevA.02|State=1-A|HF=-231 .6744129|RMSD=2.101e-009|RMSF=5.993e-005|Dipole=0.0216186,-0.0355829,- 0.0016589|Quadrupole=0.1317998,0.32007,-0.4518697,-0.1750322,-0.013052 8,0.0330334|PG=C01 [X(C6H10)]||@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 21:38:36 2010.