Entering Link 1 = C:\G09W\l1.exe PID= 3504. 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\app.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 -3.57309 -2.015 0.58218 H -3.03992 -2.82082 1.04185 H -4.64309 -2.015 0.58218 C -2.89781 -0.9944 0. H -3.43098 -0.18858 -0.45966 C 0.8644 0.1674 0. H 1.39277 -0.6419 0.4591 C 1.55268 1.18083 -0.57947 H 1.02985 1.99283 -1.04013 H 2.62261 1.16895 -0.57633 C -1.35781 -0.9944 0. H -0.99275 -1.49276 0.87365 H -0.99275 -1.49275 -0.87365 C -0.67557 0.17655 0. H -1.03878 0.67626 0.87365 H -1.03878 0.67626 -0.87365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,11) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(6,14) 1.54 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(11,12) 1.07 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,11) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,11) 119.8865 estimate D2E/DX2 ! ! A7 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A8 A(7,6,14) 119.8865 estimate D2E/DX2 ! ! A9 A(8,6,14) 120.2269 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! A13 A(4,11,12) 109.9489 estimate D2E/DX2 ! ! A14 A(4,11,13) 109.9489 estimate D2E/DX2 ! ! A15 A(4,11,14) 120.2269 estimate D2E/DX2 ! ! A16 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,11,14) 103.3366 estimate D2E/DX2 ! ! A18 A(13,11,14) 103.3366 estimate D2E/DX2 ! ! A19 A(6,14,11) 119.8865 estimate D2E/DX2 ! ! A20 A(6,14,15) 110.0119 estimate D2E/DX2 ! ! A21 A(6,14,16) 110.0119 estimate D2E/DX2 ! ! A22 A(11,14,15) 103.4525 estimate D2E/DX2 ! ! A23 A(11,14,16) 103.4525 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,11) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,11) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,11,12) -30.5964 estimate D2E/DX2 ! ! D6 D(1,4,11,13) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,11,14) -150.2982 estimate D2E/DX2 ! ! D8 D(5,4,11,12) 149.4036 estimate D2E/DX2 ! ! D9 D(5,4,11,13) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,11,14) 29.7018 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! ! D13 D(14,6,8,9) 0.0 estimate D2E/DX2 ! ! D14 D(14,6,8,10) -180.0 estimate D2E/DX2 ! ! D15 D(7,6,14,11) -29.6616 estimate D2E/DX2 ! ! D16 D(7,6,14,15) 90.0 estimate D2E/DX2 ! ! D17 D(7,6,14,16) -149.3233 estimate D2E/DX2 ! ! D18 D(8,6,14,11) 150.3384 estimate D2E/DX2 ! ! D19 D(8,6,14,15) -90.0 estimate D2E/DX2 ! ! D20 D(8,6,14,16) 30.6767 estimate D2E/DX2 ! ! D21 D(4,11,14,6) 180.0 estimate D2E/DX2 ! ! D22 D(4,11,14,15) 57.0906 estimate D2E/DX2 ! ! D23 D(4,11,14,16) -57.0906 estimate D2E/DX2 ! ! D24 D(12,11,14,6) 57.048 estimate D2E/DX2 ! ! D25 D(12,11,14,15) -65.8614 estimate D2E/DX2 ! ! D26 D(12,11,14,16) 179.9574 estimate D2E/DX2 ! ! D27 D(13,11,14,6) -57.048 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -179.9574 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 65.8614 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.573086 -2.015000 0.582185 2 1 0 -3.039922 -2.820819 1.041850 3 1 0 -4.643086 -2.015000 0.582185 4 6 0 -2.897812 -0.994396 0.000000 5 1 0 -3.430976 -0.188577 -0.459665 6 6 0 0.864404 0.167399 0.000000 7 1 0 1.392769 -0.641896 0.459100 8 6 0 1.552681 1.180835 -0.579474 9 1 0 1.029854 1.992835 -1.040133 10 1 0 2.622611 1.168953 -0.576327 11 6 0 -1.357812 -0.994396 0.000000 12 1 0 -0.992748 -1.492755 0.873651 13 1 0 -0.992747 -1.492755 -0.873651 14 6 0 -0.675568 0.176548 0.000000 15 1 0 -1.038776 0.676262 0.873651 16 1 0 -1.038776 0.676262 -0.873651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 4.979270 5.025800 5.952668 3.937517 4.334547 7 H 5.153667 4.973536 6.191293 4.329447 4.931343 8 C 6.151122 6.303486 7.067556 4.987415 5.169766 9 H 6.315197 6.638448 7.132805 5.043013 4.999450 10 H 7.061612 7.113442 8.016861 5.957122 6.205031 11 C 2.507591 2.692725 3.489068 1.540000 2.271265 12 H 2.648743 2.446011 3.699008 2.154274 3.069783 13 H 3.008380 3.102229 3.964489 2.154275 2.795929 14 C 3.679325 3.957251 4.569794 2.511867 2.817246 15 H 3.708177 4.032674 4.507649 2.647712 2.871985 16 H 3.973044 4.461313 4.727939 2.647712 2.577198 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 11 C 2.507591 2.810823 3.679455 3.963127 4.566837 12 H 2.639771 2.566418 3.967223 4.461258 4.717833 13 H 2.639770 2.861970 3.703218 4.033357 4.499322 14 C 1.540000 2.271265 2.511867 2.699859 3.492135 15 H 2.155065 2.796749 3.013605 3.110492 3.968744 16 H 2.155065 3.070208 2.656461 2.457704 3.706332 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 1.355200 1.910613 1.910613 0.000000 15 H 1.912106 2.169505 2.785645 1.070000 0.000000 16 H 1.912106 2.785645 2.169505 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 -3.066062 -0.214882 0.067868 2 1 0 -3.053606 -1.284336 0.099691 3 1 0 -3.993876 0.310428 0.157927 4 6 0 -1.910755 0.476583 -0.086109 5 1 0 -1.923210 1.546037 -0.117931 6 6 0 1.906427 -0.474068 0.085438 7 1 0 1.913141 -1.543619 0.115693 8 6 0 3.069201 0.204387 -0.070196 9 1 0 3.068802 1.273937 -0.101189 10 1 0 3.990835 -0.331329 -0.162399 11 6 0 -0.575396 -0.279470 -0.215726 12 1 0 -0.620373 -1.196663 0.333486 13 1 0 -0.373371 -0.489750 -1.245225 14 6 0 0.575462 0.289032 0.218898 15 1 0 0.375695 0.499445 1.248810 16 1 0 0.622696 1.206359 -0.329902 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2065046 1.3106353 1.2607553 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 213.6400272410 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) = -231.641369181 A.U. after 11 cycles Convg = 0.3435D-08 -V/T = 2.0004 ********************************************************************** 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 -- -11.18191 -11.18180 -11.16418 -11.16416 -11.15013 Alpha occ. eigenvalues -- -11.14996 -1.12859 -1.04289 -0.99658 -0.84181 Alpha occ. eigenvalues -- -0.77258 -0.76160 -0.67088 -0.64915 -0.62530 Alpha occ. eigenvalues -- -0.58698 -0.55936 -0.51930 -0.51450 -0.47898 Alpha occ. eigenvalues -- -0.44885 -0.35897 -0.35197 Alpha virt. eigenvalues -- 0.16454 0.18655 0.28835 0.28989 0.30099 Alpha virt. eigenvalues -- 0.31408 0.32638 0.34046 0.36058 0.38799 Alpha virt. eigenvalues -- 0.39259 0.39928 0.49551 0.49843 0.53228 Alpha virt. eigenvalues -- 0.56443 0.58110 0.84045 0.89337 0.95204 Alpha virt. eigenvalues -- 0.97930 0.98030 1.00669 1.01700 1.05266 Alpha virt. eigenvalues -- 1.08218 1.09231 1.09843 1.13460 1.18720 Alpha virt. eigenvalues -- 1.21093 1.24129 1.29877 1.32204 1.34318 Alpha virt. eigenvalues -- 1.34568 1.38953 1.39564 1.40772 1.44610 Alpha virt. eigenvalues -- 1.46084 1.46996 1.61245 1.65686 1.66725 Alpha virt. eigenvalues -- 1.74943 1.75976 2.02858 2.04341 2.18878 Alpha virt. eigenvalues -- 2.58821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200300 0.399591 0.393479 0.546948 -0.037221 -0.000069 2 H 0.399591 0.456828 -0.018933 -0.053416 0.001959 -0.000002 3 H 0.393479 -0.018933 0.462857 -0.051232 -0.001455 0.000000 4 C 0.546948 -0.053416 -0.051232 5.241396 0.394859 0.004192 5 H -0.037221 0.001959 -0.001455 0.394859 0.447449 -0.000055 6 C -0.000069 -0.000002 0.000000 0.004192 -0.000055 5.241301 7 H 0.000001 0.000000 0.000000 -0.000055 0.000001 0.394906 8 C 0.000000 0.000000 0.000000 -0.000067 0.000001 0.546973 9 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.053402 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051245 11 C -0.084248 -0.001105 0.002671 0.310062 -0.035206 -0.078303 12 H -0.000848 0.001688 0.000091 -0.043225 0.001870 -0.003563 13 H -0.002151 0.000331 -0.000049 -0.043407 0.001329 -0.001314 14 C 0.003132 0.000044 -0.000070 -0.076970 -0.000106 0.310304 15 H 0.000464 0.000019 -0.000007 -0.001236 0.000522 -0.043271 16 H 0.000094 0.000004 0.000002 -0.003484 0.002565 -0.043046 7 8 9 10 11 12 1 C 0.000001 0.000000 0.000000 0.000000 -0.084248 -0.000848 2 H 0.000000 0.000000 0.000000 0.000000 -0.001105 0.001688 3 H 0.000000 0.000000 0.000000 0.000000 0.002671 0.000091 4 C -0.000055 -0.000067 -0.000002 0.000000 0.310062 -0.043225 5 H 0.000001 0.000001 0.000000 0.000000 -0.035206 0.001870 6 C 0.394906 0.546973 -0.053402 -0.051245 -0.078303 -0.003563 7 H 0.448337 -0.037879 0.001986 -0.001473 -0.000131 0.002629 8 C -0.037879 5.200195 0.399365 0.393615 0.003111 0.000098 9 H 0.001986 0.399365 0.457145 -0.018920 0.000041 0.000004 10 H -0.001473 0.393615 -0.018920 0.462659 -0.000070 0.000002 11 C -0.000131 0.003111 0.000041 -0.000070 5.614585 0.402305 12 H 0.002629 0.000098 0.000004 0.000002 0.402305 0.527942 13 H 0.000533 0.000466 0.000019 -0.000007 0.391788 -0.021248 14 C -0.035298 -0.082948 -0.001056 0.002635 0.094199 -0.084403 15 H 0.001324 -0.002116 0.000322 -0.000049 -0.088906 -0.006873 16 H 0.001873 -0.000795 0.001675 0.000087 -0.084027 0.008902 13 14 15 16 1 C -0.002151 0.003132 0.000464 0.000094 2 H 0.000331 0.000044 0.000019 0.000004 3 H -0.000049 -0.000070 -0.000007 0.000002 4 C -0.043407 -0.076970 -0.001236 -0.003484 5 H 0.001329 -0.000106 0.000522 0.002565 6 C -0.001314 0.310304 -0.043271 -0.043046 7 H 0.000533 -0.035298 0.001324 0.001873 8 C 0.000466 -0.082948 -0.002116 -0.000795 9 H 0.000019 -0.001056 0.000322 0.001675 10 H -0.000007 0.002635 -0.000049 0.000087 11 C 0.391788 0.094199 -0.088906 -0.084027 12 H -0.021248 -0.084403 -0.006873 0.008902 13 H 0.532813 -0.089269 0.009575 -0.006881 14 C -0.089269 5.614163 0.391758 0.402039 15 H 0.009575 0.391758 0.532322 -0.021267 16 H -0.006881 0.402039 -0.021267 0.527561 Mulliken atomic charges: 1 1 C -0.419473 2 H 0.212992 3 H 0.212645 4 C -0.224363 5 H 0.223489 6 C -0.223408 7 H 0.223246 8 C -0.420020 9 H 0.212823 10 H 0.212765 11 C -0.446766 12 H 0.214629 13 H 0.227474 14 C -0.448153 15 H 0.227422 16 H 0.214699 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006163 4 C -0.000874 6 C -0.000161 8 C 0.005568 11 C -0.004663 14 C -0.006033 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 942.6173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= 0.0016 Z= -0.0002 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9754 YY= -36.3638 ZZ= -42.5673 XY= -0.5672 XZ= -0.9078 YZ= -0.6799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9934 YY= 2.6051 ZZ= -3.5985 XY= -0.5672 XZ= -0.9078 YZ= -0.6799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0353 YYY= -0.0012 ZZZ= 0.0158 XYY= -0.0099 XXY= -0.0267 XXZ= -0.0426 XZZ= 0.0044 YZZ= 0.0138 YYZ= -0.0090 XYZ= 0.0206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1062.3691 YYYY= -100.0378 ZZZZ= -61.9704 XXXY= -8.4038 XXXZ= -16.2413 YYYX= -0.2235 YYYZ= -2.5820 ZZZX= -0.4067 ZZZY= 0.1421 XXYY= -192.4807 XXZZ= -230.9415 YYZZ= -29.8324 XXYZ= -0.7248 YYXZ= -0.9203 ZZXY= 0.7033 N-N= 2.136400272410D+02 E-N=-9.655097488997D+02 KE= 2.315477749870D+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 0.021386314 0.044071673 -0.024537965 2 1 -0.002671215 -0.002737173 0.002473876 3 1 -0.001876609 -0.004756591 0.001396770 4 6 -0.001158074 -0.038629441 0.029177306 5 1 0.000886094 0.003875571 -0.003195879 6 6 0.002554879 0.038611924 -0.028765686 7 1 -0.001285202 -0.004185966 0.003360063 8 6 -0.022752866 -0.043474271 0.024225974 9 1 0.002720796 0.002787765 -0.002487951 10 1 0.001893969 0.004668890 -0.001392740 11 6 -0.043369802 -0.132841611 -0.002851293 12 1 -0.008611289 -0.028059649 0.006556189 13 1 -0.006592713 -0.027033675 -0.008660060 14 6 0.043573553 0.132892299 0.002643633 15 1 0.006654832 0.026880740 0.008664818 16 1 0.008647334 0.027929515 -0.006607055 ------------------------------------------------------------------- Cartesian Forces: Max 0.132892299 RMS 0.033359263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.181954490 RMS 0.026162716 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.01215 0.01219 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04480 Eigenvalues --- 0.04509 0.06144 0.06151 0.10588 0.10637 Eigenvalues --- 0.13580 0.13609 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22207 0.22213 0.28519 0.28519 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53930 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.30774749D-02 EMin= 2.36824103D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.05899230 RMS(Int)= 0.00157993 Iteration 2 RMS(Cart)= 0.00235625 RMS(Int)= 0.00113202 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00113201 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00179 0.00000 0.00241 0.00241 2.02442 R2 2.02201 0.00188 0.00000 0.00252 0.00252 2.02453 R3 2.56096 -0.04482 0.00000 -0.04432 -0.04432 2.51664 R4 2.02201 0.00385 0.00000 0.00517 0.00517 2.02718 R5 2.91018 -0.01657 0.00000 -0.02739 -0.02739 2.88279 R6 2.02201 0.00397 0.00000 0.00534 0.00534 2.02735 R7 2.56096 -0.04485 0.00000 -0.04435 -0.04435 2.51661 R8 2.91018 -0.01686 0.00000 -0.02787 -0.02787 2.88231 R9 2.02201 0.00186 0.00000 0.00250 0.00250 2.02450 R10 2.02201 0.00184 0.00000 0.00247 0.00247 2.02448 R11 2.02201 0.01548 0.00000 0.02081 0.02081 2.04281 R12 2.02201 0.01741 0.00000 0.02340 0.02340 2.04541 R13 2.56096 0.18195 0.00000 0.17993 0.17993 2.74089 R14 2.02201 0.01737 0.00000 0.02334 0.02334 2.04535 R15 2.02201 0.01550 0.00000 0.02083 0.02083 2.04284 A1 2.09241 -0.00602 0.00000 -0.01488 -0.01488 2.07753 A2 2.09836 0.00229 0.00000 0.00566 0.00566 2.10402 A3 2.09241 0.00373 0.00000 0.00922 0.00922 2.10163 A4 2.09836 -0.00275 0.00000 -0.00394 -0.00394 2.09441 A5 2.09241 0.01204 0.00000 0.02404 0.02404 2.11645 A6 2.09241 -0.00929 0.00000 -0.02010 -0.02010 2.07231 A7 2.09241 -0.00167 0.00000 -0.00155 -0.00155 2.09087 A8 2.09241 -0.00923 0.00000 -0.02022 -0.02022 2.07220 A9 2.09836 0.01090 0.00000 0.02176 0.02176 2.12012 A10 2.09836 0.00240 0.00000 0.00592 0.00592 2.10428 A11 2.09241 0.00362 0.00000 0.00895 0.00895 2.10136 A12 2.09241 -0.00602 0.00000 -0.01487 -0.01487 2.07754 A13 1.91897 -0.00451 0.00000 -0.02541 -0.02397 1.89500 A14 1.91897 -0.00306 0.00000 -0.02157 -0.02021 1.89876 A15 2.09836 -0.03696 0.00000 -0.06896 -0.06783 2.03053 A16 1.91063 -0.01050 0.00000 -0.02987 -0.03409 1.87654 A17 1.80356 0.02979 0.00000 0.07900 0.07751 1.88108 A18 1.80356 0.02816 0.00000 0.07443 0.07294 1.87650 A19 2.09241 -0.03587 0.00000 -0.06679 -0.06569 2.02673 A20 1.92007 -0.00321 0.00000 -0.02185 -0.02055 1.89952 A21 1.92007 -0.00465 0.00000 -0.02567 -0.02430 1.89577 A22 1.80559 0.02769 0.00000 0.07353 0.07208 1.87767 A23 1.80559 0.02931 0.00000 0.07807 0.07662 1.88220 A24 1.91063 -0.01039 0.00000 -0.02971 -0.03386 1.87677 D1 3.14159 0.00038 0.00000 0.00175 0.00174 -3.13985 D2 0.00000 0.00101 0.00000 0.00547 0.00548 0.00548 D3 0.00000 0.00069 0.00000 0.00337 0.00336 0.00336 D4 3.14159 0.00132 0.00000 0.00709 0.00710 -3.13449 D5 -0.53401 0.00931 0.00000 0.03567 0.03598 -0.49802 D6 1.57080 -0.00852 0.00000 -0.03125 -0.03151 1.53928 D7 -2.62320 -0.00009 0.00000 0.00074 0.00071 -2.62249 D8 2.60759 0.00993 0.00000 0.03937 0.03968 2.64726 D9 -1.57080 -0.00789 0.00000 -0.02754 -0.02782 -1.59862 D10 0.51839 0.00053 0.00000 0.00445 0.00440 0.52280 D11 3.14159 -0.00038 0.00000 -0.00177 -0.00176 3.13983 D12 0.00000 -0.00067 0.00000 -0.00330 -0.00329 -0.00329 D13 0.00000 -0.00097 0.00000 -0.00529 -0.00530 -0.00530 D14 -3.14159 -0.00127 0.00000 -0.00681 -0.00683 3.13477 D15 -0.51769 -0.00052 0.00000 -0.00438 -0.00434 -0.52203 D16 1.57080 0.00796 0.00000 0.02780 0.02804 1.59884 D17 -2.60618 -0.00997 0.00000 -0.03948 -0.03975 -2.64593 D18 2.62390 0.00007 0.00000 -0.00087 -0.00084 2.62306 D19 -1.57080 0.00855 0.00000 0.03131 0.03154 -1.53925 D20 0.53541 -0.00938 0.00000 -0.03596 -0.03625 0.49916 D21 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D22 0.99642 0.00458 0.00000 0.01116 0.01274 1.00916 D23 -0.99642 -0.00513 0.00000 -0.01240 -0.01408 -1.01050 D24 0.99567 0.00515 0.00000 0.01240 0.01413 1.00980 D25 -1.14950 0.00973 0.00000 0.02355 0.02686 -1.12264 D26 3.14085 0.00001 0.00000 -0.00002 0.00003 3.14088 D27 -0.99567 -0.00460 0.00000 -0.01113 -0.01276 -1.00844 D28 -3.14085 -0.00001 0.00000 0.00002 -0.00003 -3.14088 D29 1.14950 -0.00973 0.00000 -0.02355 -0.02686 1.12264 Item Value Threshold Converged? Maximum Force 0.181954 0.000450 NO RMS Force 0.026163 0.000300 NO Maximum Displacement 0.206428 0.001800 NO RMS Displacement 0.058980 0.001200 NO Predicted change in Energy=-4.420650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.572475 -2.013768 0.581423 2 1 0 -3.074458 -2.839696 1.047740 3 1 0 -4.643484 -1.987785 0.576778 4 6 0 -2.871828 -1.033774 0.013744 5 1 0 -3.379604 -0.210069 -0.449332 6 6 0 0.840638 0.206912 -0.013297 7 1 0 1.345208 -0.619179 0.449236 8 6 0 1.549133 1.182243 -0.579226 9 1 0 1.057972 2.012087 -1.045967 10 1 0 2.619885 1.148390 -0.572748 11 6 0 -1.346531 -1.055740 0.001083 12 1 0 -1.002795 -1.601992 0.868285 13 1 0 -1.012869 -1.594276 -0.876527 14 6 0 -0.684308 0.234673 -0.000608 15 1 0 -1.016680 0.773885 0.877039 16 1 0 -1.026792 0.781589 -0.867903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071275 0.000000 3 H 1.071334 1.846456 0.000000 4 C 1.331748 2.090828 2.089476 0.000000 5 H 2.086380 3.041262 2.410512 1.072738 0.000000 6 C 4.976010 5.073026 5.936369 3.914388 4.263149 7 H 5.113311 4.982203 6.144410 4.259687 4.826867 8 C 6.147556 6.340394 7.052228 4.980686 5.123266 9 H 6.347987 6.708233 7.151145 5.083659 4.998603 10 H 7.048168 7.138371 7.994594 5.938411 6.152602 11 C 2.491873 2.695128 3.474194 1.525507 2.247536 12 H 2.618225 2.419897 3.672659 2.132227 3.053323 13 H 2.975428 3.082859 3.930433 2.135994 2.774880 14 C 3.706177 4.032815 4.576873 2.528716 2.768351 15 H 3.793479 4.161917 4.568445 2.730290 2.882852 16 H 4.049082 4.579992 4.778807 2.734410 2.587337 6 7 8 9 10 6 C 0.000000 7 H 1.072825 0.000000 8 C 1.331732 2.084332 0.000000 9 H 2.091004 3.040016 1.071321 0.000000 10 H 2.089279 2.406980 1.071307 1.846478 0.000000 11 C 2.525511 2.763492 3.705428 4.036028 4.573831 12 H 2.729023 2.579659 4.044699 4.579595 4.771267 13 H 2.724873 2.875585 3.789630 4.162085 4.561951 14 C 1.525251 2.247300 2.494182 2.699540 3.475617 15 H 2.136301 2.775275 2.978398 3.087924 3.932777 16 H 2.132581 3.053423 2.622832 2.427360 3.676944 11 12 13 14 15 11 C 0.000000 12 H 1.081010 0.000000 13 H 1.082382 1.744857 0.000000 14 C 1.450417 2.056635 2.054322 0.000000 15 H 2.055147 2.375933 2.946726 1.082351 0.000000 16 H 2.057462 2.948963 2.375922 1.081024 1.744988 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 -3.066872 -0.177499 0.084566 2 1 0 -3.106694 -1.244845 0.167131 3 1 0 -3.976364 0.383954 0.157725 4 6 0 -1.904721 0.443674 -0.108053 5 1 0 -1.874854 1.513022 -0.187865 6 6 0 1.902049 -0.442011 0.107580 7 1 0 1.868336 -1.511422 0.186180 8 6 0 3.068441 0.170918 -0.085706 9 1 0 3.116138 1.238038 -0.167595 10 1 0 3.973617 -0.397246 -0.160168 11 6 0 -0.599370 -0.337177 -0.224259 12 1 0 -0.693318 -1.251630 0.344539 13 1 0 -0.448499 -0.611934 -1.260260 14 6 0 0.599818 0.343203 0.226006 15 1 0 0.450383 0.617828 1.262217 16 1 0 0.695182 1.257582 -0.342704 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8527874 1.3074947 1.2590209 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 212.7568524919 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) = -231.679568788 A.U. after 11 cycles Convg = 0.4592D-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 0.008437264 0.021991739 -0.012051422 2 1 -0.002716774 -0.002475829 0.002247978 3 1 -0.001240882 -0.004046768 0.001438406 4 6 -0.000307764 -0.017876992 0.014787891 5 1 0.001249001 0.002183058 -0.002429048 6 6 0.001117542 0.017822253 -0.014541316 7 1 -0.001500685 -0.002300750 0.002499496 8 6 -0.009078737 -0.021675788 0.011872913 9 1 0.002744964 0.002462986 -0.002233610 10 1 0.001275050 0.004022758 -0.001441215 11 6 -0.013728587 -0.050197953 -0.002920911 12 1 -0.001992725 -0.008234730 0.001148224 13 1 -0.001362522 -0.006998557 -0.002680059 14 6 0.013731698 0.050161440 0.002775286 15 1 0.001371134 0.006960535 0.002692933 16 1 0.002002024 0.008202598 -0.001165546 ------------------------------------------------------------------- Cartesian Forces: Max 0.050197953 RMS 0.013114599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.063737637 RMS 0.009479591 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.82D-02 DEPred=-4.42D-02 R= 8.64D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9872D-01 Trust test= 8.64D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01227 0.01229 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.04748 Eigenvalues --- 0.04768 0.06312 0.06379 0.10137 0.11950 Eigenvalues --- 0.13317 0.13338 0.15861 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.21503 0.22000 Eigenvalues --- 0.22065 0.23309 0.28519 0.28769 0.37200 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37624 0.53831 Eigenvalues --- 0.53930 0.590631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.26451601D-03 EMin= 2.36752073D-03 Quartic linear search produced a step of 0.74911. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.09732326 RMS(Int)= 0.00486128 Iteration 2 RMS(Cart)= 0.00715946 RMS(Int)= 0.00151338 Iteration 3 RMS(Cart)= 0.00001722 RMS(Int)= 0.00151331 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00151331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02442 0.00162 0.00180 0.00456 0.00636 2.03078 R2 2.02453 0.00114 0.00189 0.00220 0.00409 2.02861 R3 2.51664 -0.01731 -0.03320 -0.00291 -0.03611 2.48053 R4 2.02718 0.00213 0.00388 0.00361 0.00748 2.03466 R5 2.88279 -0.00539 -0.02052 0.00084 -0.01968 2.86311 R6 2.02735 0.00214 0.00400 0.00346 0.00746 2.03480 R7 2.51661 -0.01730 -0.03322 -0.00285 -0.03608 2.48053 R8 2.88231 -0.00541 -0.02088 0.00127 -0.01961 2.86270 R9 2.02450 0.00162 0.00187 0.00444 0.00631 2.03082 R10 2.02448 0.00114 0.00185 0.00227 0.00412 2.02860 R11 2.04281 0.00445 0.01559 -0.00433 0.01125 2.05407 R12 2.04541 0.00524 0.01753 -0.00381 0.01372 2.05912 R13 2.74089 0.06374 0.13479 -0.00882 0.12597 2.86686 R14 2.04535 0.00523 0.01748 -0.00377 0.01372 2.05907 R15 2.04284 0.00445 0.01561 -0.00435 0.01125 2.05409 A1 2.07753 -0.00552 -0.01115 -0.03903 -0.05018 2.02736 A2 2.10402 0.00243 0.00424 0.01830 0.02254 2.12655 A3 2.10163 0.00309 0.00691 0.02073 0.02764 2.12927 A4 2.09441 -0.00260 -0.00295 -0.00812 -0.01128 2.08314 A5 2.11645 0.01044 0.01801 0.05057 0.06839 2.18484 A6 2.07231 -0.00784 -0.01506 -0.04256 -0.05780 2.01451 A7 2.09087 -0.00197 -0.00116 -0.00543 -0.00678 2.08408 A8 2.07220 -0.00778 -0.01515 -0.04268 -0.05800 2.01420 A9 2.12012 0.00974 0.01630 0.04801 0.06413 2.18425 A10 2.10428 0.00245 0.00444 0.01813 0.02256 2.12684 A11 2.10136 0.00307 0.00670 0.02089 0.02759 2.12895 A12 2.07754 -0.00552 -0.01114 -0.03902 -0.05015 2.02739 A13 1.89500 0.00105 -0.01796 0.01274 -0.00273 1.89227 A14 1.89876 0.00143 -0.01514 0.01041 -0.00256 1.89620 A15 2.03053 -0.01503 -0.05081 -0.02589 -0.07481 1.95572 A16 1.87654 -0.00432 -0.02554 -0.00228 -0.03288 1.84367 A17 1.88108 0.00903 0.05807 0.00559 0.06148 1.94256 A18 1.87650 0.00837 0.05464 0.00053 0.05281 1.92931 A19 2.02673 -0.01439 -0.04921 -0.02342 -0.07081 1.95592 A20 1.89952 0.00126 -0.01539 0.00966 -0.00368 1.89584 A21 1.89577 0.00088 -0.01820 0.01188 -0.00397 1.89180 A22 1.87767 0.00815 0.05400 0.00022 0.05195 1.92961 A23 1.88220 0.00881 0.05740 0.00524 0.06053 1.94274 A24 1.87677 -0.00424 -0.02537 -0.00265 -0.03297 1.84379 D1 -3.13985 0.00039 0.00130 0.00931 0.01035 -3.12950 D2 0.00548 0.00083 0.00411 0.04418 0.04855 0.05403 D3 0.00336 0.00045 0.00252 0.00974 0.01199 0.01535 D4 -3.13449 0.00089 0.00532 0.04461 0.05019 -3.08430 D5 -0.49802 0.00244 0.02696 0.11664 0.14436 -0.35366 D6 1.53928 -0.00134 -0.02361 0.12664 0.10266 1.64194 D7 -2.62249 0.00025 0.00053 0.11735 0.11803 -2.50446 D8 2.64726 0.00287 0.02972 0.15101 0.18114 2.82840 D9 -1.59862 -0.00092 -0.02084 0.16101 0.13944 -1.45918 D10 0.52280 0.00068 0.00330 0.15173 0.15481 0.67761 D11 3.13983 -0.00039 -0.00132 -0.00938 -0.01041 3.12942 D12 -0.00329 -0.00044 -0.00246 -0.00978 -0.01196 -0.01525 D13 -0.00530 -0.00082 -0.00397 -0.04344 -0.04769 -0.05299 D14 3.13477 -0.00087 -0.00511 -0.04384 -0.04924 3.08553 D15 -0.52203 -0.00067 -0.00325 -0.15200 -0.15502 -0.67705 D16 1.59884 0.00096 0.02101 -0.16056 -0.13885 1.45999 D17 -2.64593 -0.00291 -0.02978 -0.15184 -0.18195 -2.82788 D18 2.62306 -0.00026 -0.00063 -0.11836 -0.11916 2.50390 D19 -1.53925 0.00137 0.02363 -0.12692 -0.10299 -1.64224 D20 0.49916 -0.00249 -0.02715 -0.11821 -0.14608 0.35308 D21 -3.14158 0.00000 0.00001 0.00010 0.00010 -3.14148 D22 1.00916 0.00183 0.00955 0.00331 0.01482 1.02398 D23 -1.01050 -0.00185 -0.01055 0.00363 -0.00914 -1.01964 D24 1.00980 0.00189 0.01058 -0.00316 0.00972 1.01952 D25 -1.12264 0.00372 0.02012 0.00005 0.02444 -1.09820 D26 3.14088 0.00004 0.00002 0.00038 0.00048 3.14137 D27 -1.00844 -0.00187 -0.00956 -0.00359 -0.01520 -1.02364 D28 -3.14088 -0.00004 -0.00002 -0.00038 -0.00048 -3.14136 D29 1.12264 -0.00372 -0.02012 -0.00006 -0.02444 1.09820 Item Value Threshold Converged? Maximum Force 0.063738 0.000450 NO RMS Force 0.009480 0.000300 NO Maximum Displacement 0.273987 0.001800 NO RMS Displacement 0.097772 0.001200 NO Predicted change in Energy=-6.884267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.572475 -1.988156 0.604616 2 1 0 -3.145822 -2.806737 1.154838 3 1 0 -4.644673 -1.950632 0.567509 4 6 0 -2.824009 -1.088768 0.009699 5 1 0 -3.293983 -0.278705 -0.521525 6 6 0 0.796887 0.261749 -0.008110 7 1 0 1.266782 -0.548716 0.522719 8 6 0 1.544452 1.161396 -0.603769 9 1 0 1.117244 1.980047 -1.153497 10 1 0 2.616677 1.123768 -0.567819 11 6 0 -1.310034 -1.110357 -0.044344 12 1 0 -0.946765 -1.746980 0.758303 13 1 0 -1.001369 -1.598080 -0.968555 14 6 0 -0.716869 0.283024 0.046054 15 1 0 -1.025169 0.770911 0.970267 16 1 0 -1.079863 0.919732 -0.756667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074641 0.000000 3 H 1.073496 1.823301 0.000000 4 C 1.312641 2.089575 2.090163 0.000000 5 H 2.065907 3.036955 2.409502 1.076697 0.000000 6 C 4.952658 5.129621 5.902249 3.864595 4.158233 7 H 5.049465 4.996929 6.075580 4.158054 4.686569 8 C 6.128850 6.390418 7.025801 4.952073 5.048872 9 H 6.389918 6.812888 7.184134 5.128754 4.996025 10 H 7.025971 7.184901 7.966687 5.901686 6.074946 11 C 2.512034 2.772338 3.492885 1.515093 2.203497 12 H 2.641238 2.473091 3.708423 2.125487 3.050119 13 H 3.039344 3.250897 3.969566 2.130351 2.682660 14 C 3.691169 4.083606 4.548492 2.514592 2.698000 15 H 3.772919 4.163028 4.546407 2.759877 2.911126 16 H 4.064729 4.669969 4.764484 2.768291 2.528611 6 7 8 9 10 6 C 0.000000 7 H 1.076771 0.000000 8 C 1.312641 2.066533 0.000000 9 H 2.089758 3.037550 1.074662 0.000000 10 H 2.089973 2.410123 1.073487 1.823330 0.000000 11 C 2.514578 2.697588 3.690787 4.083197 4.548010 12 H 2.768158 2.528067 4.064486 4.669672 4.764232 13 H 2.759555 2.910253 3.772132 4.162417 4.545250 14 C 1.514874 2.203151 2.511450 2.771783 3.492308 15 H 2.129872 2.682303 3.038588 3.249971 3.969037 16 H 2.124963 3.049576 2.639850 2.471643 3.706980 11 12 13 14 15 11 C 0.000000 12 H 1.086966 0.000000 13 H 1.089640 1.734126 0.000000 14 C 1.517079 2.163577 2.156136 0.000000 15 H 2.156328 2.528013 3.061326 1.089611 0.000000 16 H 2.163711 3.069887 2.527931 1.086979 1.734198 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 3.059398 0.136721 0.114259 2 1 0 3.178542 1.188400 0.300346 3 1 0 3.954604 -0.454644 0.150148 4 6 0 1.886386 -0.392099 -0.145389 5 1 0 1.811385 -1.452752 -0.314708 6 6 0 -1.886562 0.392289 0.145633 7 1 0 -1.811353 1.453083 0.314441 8 6 0 -3.059040 -0.137450 -0.114560 9 1 0 -3.177668 -1.189300 -0.300134 10 1 0 -3.954387 0.453614 -0.151564 11 6 0 0.591148 0.381760 -0.283253 12 1 0 0.712098 1.344040 0.207547 13 1 0 0.430826 0.607702 -1.337085 14 6 0 -0.591340 -0.381170 0.283481 15 1 0 -0.431411 -0.607053 1.337356 16 1 0 -0.712579 -1.343401 -0.207370 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1444038 1.3121290 1.2702510 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 212.4240445849 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) = -231.688886658 A.U. after 12 cycles Convg = 0.4843D-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 -0.001828273 -0.002892544 0.003565747 2 1 -0.000021401 -0.000626686 -0.000328963 3 1 0.000169656 0.000906429 0.000784771 4 6 0.001020514 0.002151543 -0.005272704 5 1 -0.000111901 -0.000166382 -0.001111003 6 6 -0.001035747 -0.002227476 0.005159016 7 1 0.000186793 0.000266606 0.001064739 8 6 0.001964469 0.002806215 -0.003500220 9 1 0.000007034 0.000583213 0.000335780 10 1 -0.000151142 -0.000857019 -0.000771335 11 6 -0.011319745 -0.015619419 0.000466030 12 1 0.001969500 0.003304185 0.000993220 13 1 0.000321162 0.004868187 -0.000767198 14 6 0.011256329 0.015706653 -0.000428564 15 1 -0.000398367 -0.004878748 0.000777923 16 1 -0.002028881 -0.003324758 -0.000967239 ------------------------------------------------------------------- Cartesian Forces: Max 0.015706653 RMS 0.004443094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011347727 RMS 0.002169051 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.32D-03 DEPred=-6.88D-03 R= 1.35D+00 SS= 1.41D+00 RLast= 5.70D-01 DXNew= 8.4853D-01 1.7105D+00 Trust test= 1.35D+00 RLast= 5.70D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.01260 0.01275 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.02722 0.05054 Eigenvalues --- 0.05059 0.06352 0.06370 0.09638 0.11499 Eigenvalues --- 0.12976 0.12993 0.15582 0.15992 0.15997 Eigenvalues --- 0.16000 0.16000 0.16016 0.21399 0.21889 Eigenvalues --- 0.22002 0.23414 0.28519 0.28718 0.37083 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37700 0.46963 Eigenvalues --- 0.53930 0.554461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.84662959D-03 EMin= 2.24120842D-03 Quartic linear search produced a step of -0.00597. Iteration 1 RMS(Cart)= 0.07886182 RMS(Int)= 0.00235845 Iteration 2 RMS(Cart)= 0.00370253 RMS(Int)= 0.00010795 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00010792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00030 -0.00004 0.00127 0.00123 2.03201 R2 2.02861 -0.00016 -0.00002 -0.00003 -0.00006 2.02855 R3 2.48053 0.00457 0.00022 0.00324 0.00346 2.48399 R4 2.03466 0.00047 -0.00004 0.00195 0.00191 2.03657 R5 2.86311 0.00068 0.00012 -0.00063 -0.00051 2.86260 R6 2.03480 0.00041 -0.00004 0.00179 0.00175 2.03655 R7 2.48053 0.00456 0.00022 0.00322 0.00343 2.48397 R8 2.86270 0.00088 0.00012 0.00002 0.00014 2.86283 R9 2.03082 0.00027 -0.00004 0.00120 0.00116 2.03197 R10 2.02860 -0.00015 -0.00002 0.00001 -0.00001 2.02858 R11 2.05407 -0.00054 -0.00007 0.00059 0.00052 2.05459 R12 2.05912 -0.00144 -0.00008 -0.00139 -0.00147 2.05765 R13 2.86686 0.01135 -0.00075 0.03869 0.03794 2.90480 R14 2.05907 -0.00141 -0.00008 -0.00133 -0.00141 2.05765 R15 2.05409 -0.00056 -0.00007 0.00056 0.00050 2.05459 A1 2.02736 0.00011 0.00030 -0.00304 -0.00277 2.02459 A2 2.12655 0.00043 -0.00013 0.00416 0.00400 2.13055 A3 2.12927 -0.00054 -0.00017 -0.00108 -0.00128 2.12799 A4 2.08314 0.00061 0.00007 0.00264 0.00242 2.08556 A5 2.18484 -0.00093 -0.00041 0.00162 0.00092 2.18577 A6 2.01451 0.00035 0.00035 -0.00272 -0.00266 2.01185 A7 2.08408 0.00043 0.00004 0.00203 0.00180 2.08589 A8 2.01420 0.00039 0.00035 -0.00238 -0.00230 2.01190 A9 2.18425 -0.00080 -0.00038 0.00180 0.00115 2.18540 A10 2.12684 0.00037 -0.00013 0.00381 0.00365 2.13049 A11 2.12895 -0.00048 -0.00016 -0.00072 -0.00091 2.12804 A12 2.02739 0.00011 0.00030 -0.00306 -0.00278 2.02461 A13 1.89227 0.00128 0.00002 0.01614 0.01613 1.90840 A14 1.89620 -0.00006 0.00002 0.00409 0.00403 1.90024 A15 1.95572 0.00337 0.00045 0.00254 0.00302 1.95874 A16 1.84367 0.00262 0.00020 0.02125 0.02114 1.86480 A17 1.94256 -0.00405 -0.00037 -0.02266 -0.02306 1.91950 A18 1.92931 -0.00308 -0.00032 -0.01927 -0.01964 1.90968 A19 1.95592 0.00332 0.00042 0.00267 0.00314 1.95906 A20 1.89584 0.00000 0.00002 0.00452 0.00447 1.90031 A21 1.89180 0.00134 0.00002 0.01653 0.01653 1.90833 A22 1.92961 -0.00311 -0.00031 -0.01974 -0.02010 1.90951 A23 1.94274 -0.00406 -0.00036 -0.02303 -0.02343 1.91931 A24 1.84379 0.00261 0.00020 0.02117 0.02104 1.86483 D1 -3.12950 -0.00015 -0.00006 0.00778 0.00776 -3.12174 D2 0.05403 -0.00093 -0.00029 -0.03881 -0.03914 0.01490 D3 0.01535 -0.00060 -0.00007 -0.00679 -0.00682 0.00853 D4 -3.08430 -0.00138 -0.00030 -0.05338 -0.05372 -3.13802 D5 -0.35366 -0.00077 -0.00086 0.15020 0.14923 -0.20443 D6 1.64194 0.00294 -0.00061 0.18572 0.18516 1.82710 D7 -2.50446 0.00122 -0.00071 0.16588 0.16514 -2.33932 D8 2.82840 -0.00153 -0.00108 0.10512 0.10399 2.93239 D9 -1.45918 0.00218 -0.00083 0.14064 0.13991 -1.31927 D10 0.67761 0.00046 -0.00092 0.12080 0.11989 0.79750 D11 3.12942 0.00014 0.00006 -0.00734 -0.00730 3.12212 D12 -0.01525 0.00058 0.00007 0.00670 0.00674 -0.00850 D13 -0.05299 0.00090 0.00028 0.03739 0.03770 -0.01529 D14 3.08553 0.00134 0.00029 0.05142 0.05174 3.13727 D15 -0.67705 -0.00047 0.00093 -0.12207 -0.12116 -0.79821 D16 1.45999 -0.00223 0.00083 -0.14211 -0.14139 1.31860 D17 -2.82788 0.00153 0.00109 -0.10629 -0.10514 -2.93302 D18 2.50390 -0.00120 0.00071 -0.16529 -0.16455 2.33935 D19 -1.64224 -0.00296 0.00062 -0.18533 -0.18478 -1.82702 D20 0.35308 0.00081 0.00087 -0.14951 -0.14853 0.20455 D21 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D22 1.02398 -0.00009 -0.00009 0.00626 0.00620 1.03017 D23 -1.01964 0.00116 0.00005 0.00673 0.00672 -1.01292 D24 1.01952 -0.00114 -0.00006 -0.00641 -0.00640 1.01312 D25 -1.09820 -0.00123 -0.00015 -0.00015 -0.00020 -1.09840 D26 3.14137 0.00002 0.00000 0.00033 0.00032 -3.14150 D27 -1.02364 0.00006 0.00009 -0.00658 -0.00651 -1.03015 D28 -3.14136 -0.00002 0.00000 -0.00031 -0.00031 3.14151 D29 1.09820 0.00123 0.00015 0.00016 0.00022 1.09842 Item Value Threshold Converged? Maximum Force 0.011348 0.000450 NO RMS Force 0.002169 0.000300 NO Maximum Displacement 0.205935 0.001800 NO RMS Displacement 0.079066 0.001200 NO Predicted change in Energy=-1.821327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.562844 -1.966420 0.621185 2 1 0 -3.131913 -2.745558 1.224093 3 1 0 -4.635169 -1.918038 0.610868 4 6 0 -2.822120 -1.115550 -0.053483 5 1 0 -3.297638 -0.339091 -0.630066 6 6 0 0.795143 0.288358 0.054641 7 1 0 1.270999 -0.487528 0.631695 8 6 0 1.535150 1.139740 -0.620147 9 1 0 1.103512 1.918410 -1.223121 10 1 0 2.607537 1.092479 -0.609622 11 6 0 -1.307892 -1.117236 -0.095870 12 1 0 -0.926920 -1.787709 0.670567 13 1 0 -0.982786 -1.517231 -1.054998 14 6 0 -0.719208 0.289553 0.097103 15 1 0 -1.044471 0.689429 1.056231 16 1 0 -1.100368 0.959890 -0.669355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075293 0.000000 3 H 1.073465 1.822255 0.000000 4 C 1.314469 2.094063 2.091051 0.000000 5 H 2.069822 3.042442 2.412877 1.077707 0.000000 6 C 4.939337 5.098434 5.887772 3.881655 4.196830 7 H 5.055024 4.983499 6.076974 4.197321 4.741995 8 C 6.097432 6.346514 6.995587 4.938952 5.053997 9 H 6.345726 6.758718 7.142429 5.097406 4.981781 10 H 6.996095 7.143831 7.937858 5.887772 6.076257 11 C 2.513979 2.778630 3.494500 1.514822 2.202264 12 H 2.642437 2.466953 3.711019 2.137249 3.067645 13 H 3.109351 3.364787 4.034310 2.132494 2.631942 14 C 3.667471 4.037716 4.524617 2.533620 2.751776 15 H 3.685783 4.023024 4.459859 2.765764 2.996367 16 H 4.036406 4.630622 4.734581 2.766077 2.552820 6 7 8 9 10 6 C 0.000000 7 H 1.077696 0.000000 8 C 1.314458 2.069996 0.000000 9 H 2.093999 3.042520 1.075275 0.000000 10 H 2.091082 2.413218 1.073479 1.822261 0.000000 11 C 2.533990 2.752556 3.667656 4.037414 4.525192 12 H 2.766753 2.553983 4.037040 4.630769 4.735689 13 H 2.766312 2.997461 3.686271 4.023000 4.460870 14 C 1.514947 2.202400 2.513841 2.778213 3.494478 15 H 2.132656 2.631893 3.109256 3.364472 4.034189 16 H 2.137309 3.067757 2.642106 2.466273 3.710756 11 12 13 14 15 11 C 0.000000 12 H 1.087244 0.000000 13 H 1.088860 1.747528 0.000000 14 C 1.537154 2.164954 2.158999 0.000000 15 H 2.158881 2.509735 3.054577 1.088864 0.000000 16 H 2.164811 3.061826 2.509716 1.087241 1.747547 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 -3.041946 0.151106 -0.136434 2 1 0 -3.141041 1.206539 -0.316703 3 1 0 -3.937905 -0.430565 -0.242466 4 6 0 -1.890769 -0.397417 0.182537 5 1 0 -1.835069 -1.462660 0.336185 6 6 0 1.891021 0.397612 -0.182478 7 1 0 1.835826 1.462778 -0.336763 8 6 0 3.041851 -0.151712 0.136322 9 1 0 3.140118 -1.207170 0.316785 10 1 0 3.938385 0.429219 0.241702 11 6 0 -0.584676 0.350099 0.355824 12 1 0 -0.696757 1.363339 -0.022174 13 1 0 -0.364335 0.432502 1.418969 14 6 0 0.584571 -0.349560 -0.355639 15 1 0 0.364036 -0.431952 -1.418748 16 1 0 0.696427 -1.362800 0.022419 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1125866 1.3155888 1.2816763 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 212.0981786619 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) = -231.690988299 A.U. after 12 cycles Convg = 0.5836D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632296 -0.001246853 0.002940934 2 1 0.000255946 0.000172907 -0.000659838 3 1 0.000065698 0.000160383 -0.000560029 4 6 0.001991404 0.003585437 -0.000623177 5 1 0.000059811 -0.001171600 -0.001005782 6 6 -0.002112228 -0.003544808 0.000667021 7 1 -0.000046331 0.001164660 0.000981915 8 6 0.000682200 0.001237737 -0.002916934 9 1 -0.000256544 -0.000167049 0.000648147 10 1 -0.000075295 -0.000172856 0.000543656 11 6 -0.003750366 -0.008207686 -0.000781107 12 1 -0.000067623 0.001330690 -0.000602671 13 1 0.000556253 0.002599195 0.000485245 14 6 0.003789044 0.008167151 0.000763949 15 1 -0.000534544 -0.002587337 -0.000488596 16 1 0.000074873 -0.001319972 0.000607268 ------------------------------------------------------------------- Cartesian Forces: Max 0.008207686 RMS 0.002257764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003225766 RMS 0.000901708 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.10D-03 DEPred=-1.82D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 5.21D-01 DXNew= 1.4270D+00 1.5628D+00 Trust test= 1.15D+00 RLast= 5.21D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00237 0.01260 0.01461 0.02646 Eigenvalues --- 0.02681 0.02681 0.02682 0.02957 0.05085 Eigenvalues --- 0.05089 0.06055 0.06385 0.09593 0.09637 Eigenvalues --- 0.12965 0.13274 0.15638 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.21216 0.21947 Eigenvalues --- 0.22000 0.24582 0.28518 0.30340 0.37045 Eigenvalues --- 0.37210 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37459 0.45766 Eigenvalues --- 0.53930 0.545291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.76754050D-03 EMin= 1.56202580D-03 Quartic linear search produced a step of 0.87937. Iteration 1 RMS(Cart)= 0.10390457 RMS(Int)= 0.03051745 Iteration 2 RMS(Cart)= 0.03959836 RMS(Int)= 0.00062222 Iteration 3 RMS(Cart)= 0.00073545 RMS(Int)= 0.00020172 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00020172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03201 -0.00039 0.00108 -0.00193 -0.00085 2.03116 R2 2.02855 -0.00005 -0.00005 0.00003 -0.00003 2.02853 R3 2.48399 0.00165 0.00304 0.00060 0.00364 2.48762 R4 2.03657 -0.00033 0.00168 -0.00182 -0.00014 2.03643 R5 2.86260 -0.00174 -0.00045 -0.01127 -0.01172 2.85088 R6 2.03655 -0.00033 0.00154 -0.00175 -0.00021 2.03634 R7 2.48397 0.00166 0.00302 0.00065 0.00367 2.48764 R8 2.86283 -0.00180 0.00012 -0.01195 -0.01183 2.85100 R9 2.03197 -0.00038 0.00102 -0.00185 -0.00083 2.03115 R10 2.02858 -0.00006 -0.00001 -0.00004 -0.00005 2.02853 R11 2.05459 -0.00127 0.00046 -0.00451 -0.00404 2.05055 R12 2.05765 -0.00122 -0.00130 -0.00323 -0.00453 2.05312 R13 2.90480 0.00323 0.03336 0.00402 0.03738 2.94218 R14 2.05765 -0.00122 -0.00124 -0.00328 -0.00452 2.05313 R15 2.05459 -0.00127 0.00044 -0.00449 -0.00405 2.05053 A1 2.02459 0.00063 -0.00243 0.00534 0.00276 2.02735 A2 2.13055 -0.00030 0.00352 -0.00364 -0.00027 2.13028 A3 2.12799 -0.00033 -0.00112 -0.00131 -0.00259 2.12541 A4 2.08556 0.00056 0.00213 0.00264 0.00445 2.09001 A5 2.18577 -0.00123 0.00081 -0.00608 -0.00559 2.18018 A6 2.01185 0.00067 -0.00234 0.00369 0.00103 2.01287 A7 2.08589 0.00051 0.00158 0.00274 0.00403 2.08991 A8 2.01190 0.00066 -0.00202 0.00345 0.00113 2.01303 A9 2.18540 -0.00117 0.00101 -0.00598 -0.00527 2.18013 A10 2.13049 -0.00029 0.00321 -0.00342 -0.00035 2.13013 A11 2.12804 -0.00033 -0.00080 -0.00153 -0.00247 2.12558 A12 2.02461 0.00063 -0.00245 0.00532 0.00273 2.02734 A13 1.90840 0.00061 0.01418 0.00048 0.01442 1.92282 A14 1.90024 0.00120 0.00355 0.01319 0.01638 1.91661 A15 1.95874 -0.00064 0.00266 -0.01389 -0.01119 1.94755 A16 1.86480 0.00062 0.01859 0.00339 0.02125 1.88606 A17 1.91950 -0.00052 -0.02028 0.00403 -0.01624 1.90326 A18 1.90968 -0.00119 -0.01727 -0.00625 -0.02354 1.88614 A19 1.95906 -0.00069 0.00276 -0.01406 -0.01126 1.94779 A20 1.90031 0.00120 0.00393 0.01272 0.01629 1.91660 A21 1.90833 0.00062 0.01454 0.00030 0.01459 1.92292 A22 1.90951 -0.00116 -0.01768 -0.00584 -0.02353 1.88598 A23 1.91931 -0.00050 -0.02060 0.00443 -0.01616 1.90314 A24 1.86483 0.00061 0.01850 0.00340 0.02116 1.88599 D1 -3.12174 -0.00053 0.00682 -0.04346 -0.03662 3.12483 D2 0.01490 -0.00017 -0.03442 0.02079 -0.01365 0.00125 D3 0.00853 0.00012 -0.00600 -0.00019 -0.00617 0.00236 D4 -3.13802 0.00047 -0.04724 0.06406 0.01680 -3.12122 D5 -0.20443 -0.00036 0.13123 0.10704 0.23800 0.03357 D6 1.82710 0.00139 0.16282 0.11876 0.28186 2.10896 D7 -2.33932 0.00030 0.14522 0.11093 0.25611 -2.08320 D8 2.93239 -0.00002 0.09144 0.16888 0.26007 -3.09072 D9 -1.31927 0.00173 0.12303 0.18060 0.30393 -1.01533 D10 0.79750 0.00064 0.10543 0.17277 0.27819 1.07569 D11 3.12212 0.00051 -0.00642 0.04181 0.03538 -3.12569 D12 -0.00850 -0.00011 0.00593 0.00007 0.00599 -0.00252 D13 -0.01529 0.00018 0.03315 -0.01917 0.01399 -0.00130 D14 3.13727 -0.00044 0.04550 -0.06092 -0.01540 3.12187 D15 -0.79821 -0.00063 -0.10654 -0.17028 -0.27681 -1.07502 D16 1.31860 -0.00171 -0.12433 -0.17803 -0.30266 1.01594 D17 -2.93302 0.00003 -0.09246 -0.16666 -0.25886 3.09130 D18 2.33935 -0.00031 -0.14470 -0.11159 -0.25626 2.08309 D19 -1.82702 -0.00139 -0.16249 -0.11934 -0.28211 -2.10913 D20 0.20455 0.00035 -0.13062 -0.10797 -0.23831 -0.03377 D21 -3.14149 -0.00001 -0.00001 -0.00014 -0.00014 3.14155 D22 1.03017 -0.00027 0.00545 -0.00297 0.00245 1.03262 D23 -1.01292 -0.00004 0.00591 -0.00623 -0.00041 -1.01333 D24 1.01312 0.00003 -0.00563 0.00589 0.00034 1.01346 D25 -1.09840 -0.00024 -0.00018 0.00306 0.00293 -1.09547 D26 -3.14150 -0.00001 0.00028 -0.00021 0.00008 -3.14142 D27 -1.03015 0.00028 -0.00572 0.00311 -0.00258 -1.03273 D28 3.14151 0.00001 -0.00027 0.00028 0.00002 3.14153 D29 1.09842 0.00024 0.00019 -0.00298 -0.00284 1.09558 Item Value Threshold Converged? Maximum Force 0.003226 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.349199 0.001800 NO RMS Displacement 0.141860 0.001200 NO Predicted change in Energy=-1.730002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.525547 -1.899788 0.657705 2 1 0 -3.073542 -2.594236 1.342341 3 1 0 -4.598726 -1.882319 0.640986 4 6 0 -2.807300 -1.128807 -0.131346 5 1 0 -3.299620 -0.456698 -0.814854 6 6 0 0.780055 0.301929 0.132759 7 1 0 1.272570 -0.370451 0.815786 8 6 0 1.498161 1.073010 -0.656335 9 1 0 1.045883 1.767176 -1.341061 10 1 0 2.571349 1.055522 -0.640088 11 6 0 -1.299698 -1.113513 -0.184634 12 1 0 -0.893704 -1.853770 0.497010 13 1 0 -0.964149 -1.359787 -1.188208 14 6 0 -0.727613 0.286298 0.185895 15 1 0 -1.063302 0.532446 1.189458 16 1 0 -1.133807 1.026485 -0.495694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074846 0.000000 3 H 1.073451 1.823434 0.000000 4 C 1.316394 2.095262 2.091288 0.000000 5 H 2.074123 3.045271 2.416515 1.077634 0.000000 6 C 4.864293 4.970018 5.827565 3.871159 4.256435 7 H 5.038431 4.910313 6.065345 4.256465 4.855033 8 C 5.983467 6.192243 6.898481 4.864217 5.038238 9 H 6.191903 6.572079 7.007776 4.969622 4.909776 10 H 6.898571 7.008250 7.853791 5.827519 6.065116 11 C 2.506426 2.769606 3.486588 1.508621 2.197333 12 H 2.637147 2.452462 3.707928 2.140619 3.075912 13 H 3.203086 3.518108 4.102333 2.137174 2.531677 14 C 3.581901 3.890787 4.460439 2.535401 2.858104 15 H 3.501596 3.720293 4.316379 2.746964 3.161771 16 H 3.951434 4.500063 4.664638 2.752928 2.644323 6 7 8 9 10 6 C 0.000000 7 H 1.077586 0.000000 8 C 1.316400 2.074032 0.000000 9 H 2.095175 3.045131 1.074836 0.000000 10 H 2.091394 2.416567 1.073453 1.823421 0.000000 11 C 2.535663 2.858241 3.582095 3.890687 4.460624 12 H 2.753395 2.644729 3.951868 4.500194 4.665144 13 H 2.747453 3.161912 3.502051 3.720415 4.316700 14 C 1.508685 2.197456 2.506459 2.769455 3.486705 15 H 2.137222 2.532025 3.203163 3.518060 4.102626 16 H 2.140748 3.076046 2.637276 2.452410 3.708082 11 12 13 14 15 11 C 0.000000 12 H 1.085103 0.000000 13 H 1.086464 1.757538 0.000000 14 C 1.556934 2.168932 2.157244 0.000000 15 H 2.157126 2.490436 3.040340 1.086469 0.000000 16 H 2.168841 3.055974 2.490512 1.085096 1.757494 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 -2.981106 0.200264 -0.152391 2 1 0 -3.021934 1.272237 -0.219469 3 1 0 -3.897869 -0.321598 -0.351145 4 6 0 -1.877212 -0.437746 0.175105 5 1 0 -1.882176 -1.513007 0.246409 6 6 0 1.877330 0.437776 -0.175243 7 1 0 1.882399 1.513026 -0.245971 8 6 0 2.981156 -0.200391 0.152204 9 1 0 3.021625 -1.272357 0.219462 10 1 0 3.897985 0.321212 0.351347 11 6 0 -0.559329 0.224093 0.493052 12 1 0 -0.661630 1.303329 0.445790 13 1 0 -0.247440 -0.040976 1.499465 14 6 0 0.559248 -0.223958 -0.492888 15 1 0 0.247179 0.041123 -1.499248 16 1 0 0.661336 -1.303209 -0.445669 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4130696 1.3473731 1.3269962 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 212.6660267751 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) = -231.692364153 A.U. after 12 cycles Convg = 0.4542D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350721 -0.000229177 -0.000532149 2 1 0.000346133 0.000526083 -0.000042493 3 1 -0.000017741 0.000659440 0.000562657 4 6 0.000257773 -0.001712522 -0.001604441 5 1 -0.000044901 0.000085453 0.000895106 6 6 -0.000280383 0.001677420 0.001518862 7 1 0.000040637 -0.000087341 -0.000840876 8 6 0.000323191 0.000208147 0.000493036 9 1 -0.000339664 -0.000496364 0.000051618 10 1 0.000011838 -0.000654183 -0.000537154 11 6 0.001937734 0.002743282 0.001027365 12 1 -0.000464599 -0.000510362 -0.000801612 13 1 -0.000199424 -0.000532427 0.000627270 14 6 -0.001907691 -0.002736682 -0.000985283 15 1 0.000204526 0.000537710 -0.000627810 16 1 0.000483292 0.000521524 0.000795904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743282 RMS 0.000952141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001495220 RMS 0.000485594 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.38D-03 DEPred=-1.73D-03 R= 7.95D-01 SS= 1.41D+00 RLast= 9.41D-01 DXNew= 2.4000D+00 2.8232D+00 Trust test= 7.95D-01 RLast= 9.41D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00182 0.00237 0.01263 0.01620 0.02674 Eigenvalues --- 0.02681 0.02682 0.02682 0.03223 0.05188 Eigenvalues --- 0.05191 0.06206 0.06409 0.09440 0.09780 Eigenvalues --- 0.12868 0.13173 0.15613 0.15998 0.16000 Eigenvalues --- 0.16000 0.16008 0.16042 0.21166 0.21985 Eigenvalues --- 0.22000 0.24613 0.28518 0.30064 0.36836 Eigenvalues --- 0.37202 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37238 0.37375 0.45963 Eigenvalues --- 0.53930 0.546141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.46298405D-05. DIIS coeffs: 1.01929 -0.01929 Iteration 1 RMS(Cart)= 0.05295329 RMS(Int)= 0.00102082 Iteration 2 RMS(Cart)= 0.00161665 RMS(Int)= 0.00011544 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00011543 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03116 -0.00022 -0.00002 -0.00083 -0.00085 2.03032 R2 2.02853 0.00002 0.00000 0.00012 0.00012 2.02864 R3 2.48762 -0.00056 0.00007 -0.00110 -0.00103 2.48660 R4 2.03643 -0.00049 0.00000 -0.00153 -0.00153 2.03490 R5 2.85088 -0.00021 -0.00023 -0.00316 -0.00339 2.84749 R6 2.03634 -0.00046 0.00000 -0.00143 -0.00143 2.03491 R7 2.48764 -0.00056 0.00007 -0.00110 -0.00102 2.48661 R8 2.85100 -0.00026 -0.00023 -0.00345 -0.00368 2.84732 R9 2.03115 -0.00021 -0.00002 -0.00079 -0.00080 2.03034 R10 2.02853 0.00001 0.00000 0.00009 0.00009 2.02863 R11 2.05055 -0.00033 -0.00008 -0.00176 -0.00184 2.04871 R12 2.05312 -0.00052 -0.00009 -0.00209 -0.00218 2.05094 R13 2.94218 -0.00150 0.00072 0.00050 0.00123 2.94340 R14 2.05313 -0.00052 -0.00009 -0.00210 -0.00219 2.05094 R15 2.05053 -0.00033 -0.00008 -0.00175 -0.00183 2.04871 A1 2.02735 0.00037 0.00005 0.00250 0.00243 2.02978 A2 2.13028 -0.00060 -0.00001 -0.00388 -0.00401 2.12627 A3 2.12541 0.00025 -0.00005 0.00186 0.00168 2.12709 A4 2.09001 -0.00026 0.00009 -0.00104 -0.00133 2.08868 A5 2.18018 -0.00010 -0.00011 -0.00032 -0.00080 2.17938 A6 2.01287 0.00038 0.00002 0.00212 0.00176 2.01463 A7 2.08991 -0.00024 0.00008 -0.00085 -0.00113 2.08878 A8 2.01303 0.00035 0.00002 0.00192 0.00158 2.01461 A9 2.18013 -0.00010 -0.00010 -0.00036 -0.00082 2.17931 A10 2.13013 -0.00058 -0.00001 -0.00370 -0.00383 2.12631 A11 2.12558 0.00022 -0.00005 0.00164 0.00148 2.12706 A12 2.02734 0.00037 0.00005 0.00250 0.00244 2.02978 A13 1.92282 -0.00025 0.00028 -0.00272 -0.00244 1.92038 A14 1.91661 0.00003 0.00032 0.00203 0.00234 1.91896 A15 1.94755 -0.00059 -0.00022 -0.00513 -0.00534 1.94221 A16 1.88606 -0.00049 0.00041 -0.00466 -0.00427 1.88178 A17 1.90326 0.00077 -0.00031 0.00690 0.00658 1.90984 A18 1.88614 0.00056 -0.00045 0.00373 0.00327 1.88942 A19 1.94779 -0.00064 -0.00022 -0.00531 -0.00552 1.94227 A20 1.91660 0.00004 0.00031 0.00199 0.00230 1.91890 A21 1.92292 -0.00026 0.00028 -0.00290 -0.00262 1.92031 A22 1.88598 0.00057 -0.00045 0.00393 0.00348 1.88946 A23 1.90314 0.00080 -0.00031 0.00708 0.00676 1.90991 A24 1.88599 -0.00050 0.00041 -0.00464 -0.00425 1.88174 D1 3.12483 0.00071 -0.00071 0.03585 0.03512 -3.12324 D2 0.00125 -0.00012 -0.00026 -0.01799 -0.01823 -0.01698 D3 0.00236 -0.00033 -0.00012 0.00471 0.00457 0.00693 D4 -3.12122 -0.00116 0.00032 -0.04913 -0.04878 3.11319 D5 0.03357 0.00089 0.00459 0.10630 0.11091 0.14448 D6 2.10896 0.00015 0.00544 0.10015 0.10560 2.21456 D7 -2.08320 0.00048 0.00494 0.10287 0.10782 -1.97538 D8 -3.09072 0.00009 0.00502 0.05462 0.05962 -3.03111 D9 -1.01533 -0.00065 0.00586 0.04846 0.05431 -0.96102 D10 1.07569 -0.00031 0.00537 0.05118 0.05653 1.13222 D11 -3.12569 -0.00068 0.00068 -0.03433 -0.03362 3.12387 D12 -0.00252 0.00032 0.00012 -0.00450 -0.00436 -0.00688 D13 -0.00130 0.00013 0.00027 0.01824 0.01848 0.01719 D14 3.12187 0.00113 -0.00030 0.04806 0.04774 -3.11357 D15 -1.07502 0.00030 -0.00534 -0.05192 -0.05724 -1.13227 D16 1.01594 0.00063 -0.00584 -0.04908 -0.05492 0.96102 D17 3.09130 -0.00011 -0.00499 -0.05534 -0.06033 3.03098 D18 2.08309 -0.00047 -0.00494 -0.10239 -0.10735 1.97575 D19 -2.10913 -0.00014 -0.00544 -0.09956 -0.10502 -2.21414 D20 -0.03377 -0.00088 -0.00460 -0.10582 -0.11043 -0.14419 D21 3.14155 0.00001 0.00000 0.00006 0.00006 -3.14157 D22 1.03262 -0.00003 0.00005 -0.00171 -0.00166 1.03097 D23 -1.01333 -0.00019 -0.00001 -0.00223 -0.00225 -1.01558 D24 1.01346 0.00019 0.00001 0.00214 0.00216 1.01562 D25 -1.09547 0.00015 0.00006 0.00037 0.00044 -1.09503 D26 -3.14142 -0.00001 0.00000 -0.00015 -0.00015 -3.14157 D27 -1.03273 0.00004 -0.00005 0.00186 0.00181 -1.03091 D28 3.14153 0.00001 0.00000 0.00009 0.00009 -3.14156 D29 1.09558 -0.00016 -0.00005 -0.00043 -0.00050 1.09508 Item Value Threshold Converged? Maximum Force 0.001495 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.125752 0.001800 NO RMS Displacement 0.053300 0.001200 NO Predicted change in Energy=-2.196273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.502603 -1.877281 0.658120 2 1 0 -3.040559 -2.530173 1.375462 3 1 0 -4.575663 -1.846810 0.664678 4 6 0 -2.791814 -1.146233 -0.173631 5 1 0 -3.290699 -0.490802 -0.867225 6 6 0 0.764444 0.318954 0.174679 7 1 0 1.263347 -0.336429 0.868311 8 6 0 1.475123 1.050383 -0.656844 9 1 0 1.013013 1.703662 -1.373810 10 1 0 2.548183 1.020247 -0.663219 11 6 0 -1.286071 -1.109856 -0.217747 12 1 0 -0.876971 -1.876533 0.430465 13 1 0 -0.940286 -1.309060 -1.227027 14 6 0 -0.741207 0.282488 0.218792 15 1 0 -1.086944 0.481719 1.228085 16 1 0 -1.150283 1.049221 -0.429367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074398 0.000000 3 H 1.073513 1.824485 0.000000 4 C 1.315850 2.092093 2.091814 0.000000 5 H 2.072174 3.041587 2.415909 1.076824 0.000000 6 C 4.823365 4.902800 5.783371 3.862003 4.264441 7 H 5.013251 4.857295 6.034630 4.264477 4.875988 8 C 5.922677 6.110812 6.837555 4.823419 5.013239 9 H 6.110865 6.474202 6.927812 4.902963 4.857390 10 H 6.837662 6.927896 7.793107 5.783503 6.034686 11 C 2.503817 2.762941 3.484708 1.506829 2.196266 12 H 2.635483 2.449770 3.706219 2.136561 3.070885 13 H 3.231427 3.560226 4.133241 2.136425 2.514646 14 C 3.533117 3.812606 4.408602 2.529868 2.877033 15 H 3.424200 3.593024 4.232096 2.742557 3.192594 16 H 3.909022 4.431999 4.617051 2.753188 2.672971 6 7 8 9 10 6 C 0.000000 7 H 1.076827 0.000000 8 C 1.315858 2.072244 0.000000 9 H 2.092133 3.041668 1.074411 0.000000 10 H 2.091796 2.415980 1.073503 1.824484 0.000000 11 C 2.529844 2.877020 3.533218 3.812893 4.408774 12 H 2.753150 2.672937 3.909146 4.432295 4.617268 13 H 2.742503 3.192563 3.424366 3.593525 4.232373 14 C 1.506739 2.196172 2.503701 2.762862 3.484584 15 H 2.136303 2.514492 3.231179 3.559891 4.132940 16 H 2.136432 3.070767 2.635242 2.449513 3.705966 11 12 13 14 15 11 C 0.000000 12 H 1.084128 0.000000 13 H 1.085309 1.753087 0.000000 14 C 1.557583 2.173616 2.159410 0.000000 15 H 2.159442 2.498326 3.042363 1.085310 0.000000 16 H 2.173669 3.061706 2.498370 1.084128 1.753060 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 -2.949328 0.225082 -0.142515 2 1 0 -2.961919 1.299348 -0.131331 3 1 0 -3.864309 -0.258335 -0.428082 4 6 0 -1.868337 -0.459435 0.164659 5 1 0 -1.889650 -1.535340 0.125628 6 6 0 1.868290 0.459448 -0.164491 7 1 0 1.889635 1.535358 -0.125514 8 6 0 2.949338 -0.225191 0.142245 9 1 0 2.962007 -1.299463 0.130525 10 1 0 3.864455 0.258150 0.427465 11 6 0 -0.541516 0.148266 0.539861 12 1 0 -0.645334 1.220534 0.661510 13 1 0 -0.200524 -0.261734 1.485123 14 6 0 0.541505 -0.148162 -0.539611 15 1 0 0.200566 0.261852 -1.484887 16 1 0 0.645364 -1.220418 -0.661328 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7386080 1.3682861 1.3521619 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 213.1937557164 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) = -231.692484680 A.U. after 12 cycles Convg = 0.3707D-08 -V/T = 2.0017 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 -0.000379742 0.000524947 0.000767609 2 1 0.000089495 -0.000639462 -0.000306876 3 1 0.000097435 -0.000251073 -0.000237078 4 6 -0.000744511 0.001291942 0.000567512 5 1 -0.000194903 -0.000484528 -0.000495229 6 6 0.000781153 -0.001266798 -0.000564860 7 1 0.000205211 0.000474568 0.000472948 8 6 0.000385773 -0.000503096 -0.000731450 9 1 -0.000089789 0.000611905 0.000299019 10 1 -0.000089300 0.000243716 0.000226722 11 6 0.001170438 0.001710433 -0.000075908 12 1 0.000330674 -0.000132510 0.000236685 13 1 0.000321212 -0.000092262 0.000018085 14 6 -0.001212380 -0.001698167 0.000080618 15 1 -0.000329147 0.000085398 -0.000016866 16 1 -0.000341620 0.000124986 -0.000240931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710433 RMS 0.000621283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002097483 RMS 0.000404423 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.21D-04 DEPred=-2.20D-04 R= 5.49D-01 SS= 1.41D+00 RLast= 3.12D-01 DXNew= 4.0363D+00 9.3698D-01 Trust test= 5.49D-01 RLast= 3.12D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00203 0.00237 0.01262 0.01727 0.02681 Eigenvalues --- 0.02681 0.02682 0.02700 0.04007 0.05207 Eigenvalues --- 0.05232 0.06058 0.06413 0.09404 0.09714 Eigenvalues --- 0.12843 0.13136 0.15447 0.15982 0.15994 Eigenvalues --- 0.16000 0.16000 0.16033 0.21203 0.21967 Eigenvalues --- 0.22001 0.24313 0.28518 0.30669 0.36995 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37525 0.45635 Eigenvalues --- 0.53930 0.549181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.70473848D-05. DIIS coeffs: 0.68741 0.29807 0.01453 Iteration 1 RMS(Cart)= 0.01541606 RMS(Int)= 0.00010909 Iteration 2 RMS(Cart)= 0.00014228 RMS(Int)= 0.00002450 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002450 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03032 0.00022 0.00028 0.00015 0.00043 2.03075 R2 2.02864 -0.00011 -0.00004 -0.00019 -0.00023 2.02842 R3 2.48660 0.00045 0.00027 0.00030 0.00057 2.48717 R4 2.03490 0.00011 0.00048 -0.00034 0.00015 2.03505 R5 2.84749 0.00113 0.00123 0.00256 0.00379 2.85129 R6 2.03491 0.00011 0.00045 -0.00031 0.00015 2.03505 R7 2.48661 0.00044 0.00027 0.00029 0.00055 2.48717 R8 2.84732 0.00119 0.00132 0.00264 0.00396 2.85128 R9 2.03034 0.00021 0.00026 0.00014 0.00041 2.03075 R10 2.02863 -0.00010 -0.00003 -0.00018 -0.00021 2.02841 R11 2.04871 0.00036 0.00063 0.00030 0.00094 2.04964 R12 2.05094 0.00010 0.00075 -0.00036 0.00039 2.05132 R13 2.94340 -0.00210 -0.00093 -0.00466 -0.00559 2.93781 R14 2.05094 0.00010 0.00075 -0.00036 0.00039 2.05133 R15 2.04871 0.00036 0.00063 0.00031 0.00094 2.04964 A1 2.02978 0.00001 -0.00080 0.00114 0.00034 2.03012 A2 2.12627 0.00000 0.00126 -0.00154 -0.00028 2.12599 A3 2.12709 -0.00001 -0.00049 0.00047 -0.00002 2.12707 A4 2.08868 -0.00005 0.00035 -0.00098 -0.00055 2.08813 A5 2.17938 -0.00018 0.00033 -0.00106 -0.00065 2.17873 A6 2.01463 0.00024 -0.00056 0.00202 0.00153 2.01617 A7 2.08878 -0.00007 0.00029 -0.00103 -0.00066 2.08812 A8 2.01461 0.00025 -0.00051 0.00199 0.00156 2.01617 A9 2.17931 -0.00016 0.00033 -0.00098 -0.00057 2.17874 A10 2.12631 -0.00001 0.00120 -0.00151 -0.00031 2.12599 A11 2.12706 0.00000 -0.00043 0.00043 0.00000 2.12706 A12 2.02978 0.00001 -0.00080 0.00115 0.00035 2.03012 A13 1.92038 0.00016 0.00055 -0.00095 -0.00040 1.91998 A14 1.91896 0.00024 -0.00097 0.00123 0.00026 1.91922 A15 1.94221 -0.00018 0.00183 -0.00082 0.00100 1.94322 A16 1.88178 -0.00008 0.00103 -0.00287 -0.00183 1.87995 A17 1.90984 -0.00011 -0.00182 0.00135 -0.00047 1.90937 A18 1.88942 -0.00004 -0.00068 0.00205 0.00136 1.89078 A19 1.94227 -0.00018 0.00189 -0.00094 0.00094 1.94321 A20 1.91890 0.00025 -0.00096 0.00131 0.00035 1.91925 A21 1.92031 0.00017 0.00061 -0.00094 -0.00033 1.91998 A22 1.88946 -0.00004 -0.00075 0.00206 0.00131 1.89077 A23 1.90991 -0.00012 -0.00188 0.00133 -0.00054 1.90936 A24 1.88174 -0.00008 0.00102 -0.00283 -0.00180 1.87994 D1 -3.12324 -0.00081 -0.01045 -0.01026 -0.02069 3.13925 D2 -0.01698 -0.00037 0.00590 -0.01119 -0.00531 -0.02228 D3 0.00693 0.00008 -0.00134 -0.00233 -0.00366 0.00327 D4 3.11319 0.00051 0.01500 -0.00326 0.01173 3.12492 D5 0.14448 -0.00034 -0.03813 0.00960 -0.02853 0.11595 D6 2.21456 -0.00020 -0.03711 0.00625 -0.03086 2.18370 D7 -1.97538 -0.00019 -0.03743 0.00910 -0.02833 -2.00372 D8 -3.03111 0.00007 -0.02241 0.00866 -0.01375 -3.04485 D9 -0.96102 0.00022 -0.02139 0.00531 -0.01608 -0.97710 D10 1.13222 0.00022 -0.02171 0.00815 -0.01355 1.11867 D11 3.12387 0.00078 0.01000 0.01006 0.02004 -3.13927 D12 -0.00688 -0.00007 0.00128 0.00237 0.00364 -0.00324 D13 0.01719 0.00035 -0.00598 0.01092 0.00495 0.02213 D14 -3.11357 -0.00050 -0.01470 0.00323 -0.01145 -3.12502 D15 -1.13227 -0.00022 0.02192 -0.00841 0.01350 -1.11877 D16 0.96102 -0.00022 0.02156 -0.00558 0.01598 0.97700 D17 3.03098 -0.00006 0.02262 -0.00883 0.01378 3.04476 D18 1.97575 0.00019 0.03728 -0.00929 0.02800 2.00374 D19 -2.21414 0.00019 0.03693 -0.00646 0.03047 -2.18367 D20 -0.14419 0.00034 0.03798 -0.00971 0.02828 -0.11592 D21 -3.14157 0.00000 -0.00002 0.00003 0.00001 -3.14156 D22 1.03097 -0.00017 0.00048 -0.00234 -0.00186 1.02910 D23 -1.01558 0.00001 0.00071 -0.00086 -0.00015 -1.01573 D24 1.01562 -0.00001 -0.00068 0.00086 0.00018 1.01579 D25 -1.09503 -0.00018 -0.00018 -0.00152 -0.00170 -1.09673 D26 -3.14157 0.00000 0.00005 -0.00004 0.00001 -3.14156 D27 -1.03091 0.00017 -0.00053 0.00238 0.00185 -1.02906 D28 -3.14156 0.00000 -0.00003 0.00001 -0.00002 -3.14158 D29 1.09508 0.00018 0.00020 0.00149 0.00169 1.09677 Item Value Threshold Converged? Maximum Force 0.002097 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.040251 0.001800 NO RMS Displacement 0.015391 0.001200 NO Predicted change in Energy=-4.912149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.509131 -1.881793 0.659128 2 1 0 -3.048092 -2.551473 1.361829 3 1 0 -4.582186 -1.854966 0.660971 4 6 0 -2.796828 -1.140258 -0.162460 5 1 0 -3.295368 -0.482513 -0.854229 6 6 0 0.769462 0.313182 0.163648 7 1 0 1.268031 -0.344497 0.855464 8 6 0 1.481745 1.054747 -0.657930 9 1 0 1.020688 1.724355 -1.360690 10 1 0 2.554800 1.027980 -0.659734 11 6 0 -1.288996 -1.109800 -0.208287 12 1 0 -0.882316 -1.870188 0.449610 13 1 0 -0.944375 -1.325266 -1.214840 14 6 0 -0.738365 0.282716 0.209519 15 1 0 -1.082985 0.498167 1.216080 16 1 0 -1.145073 1.043106 -0.448361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074625 0.000000 3 H 1.073391 1.824765 0.000000 4 C 1.316153 2.092396 2.091973 0.000000 5 H 2.072180 3.041818 2.415649 1.076900 0.000000 6 C 4.834230 4.920936 5.795544 3.864875 4.265213 7 H 5.022261 4.874019 6.045194 4.265264 4.875110 8 C 5.938582 6.132183 6.853990 4.834224 5.022201 9 H 6.132148 6.499984 6.949162 4.920893 4.873921 10 H 6.854009 6.949216 7.809751 5.795555 6.045153 11 C 2.505470 2.763712 3.486542 1.508835 2.199149 12 H 2.635184 2.446810 3.705933 2.138407 3.073835 13 H 3.224818 3.545199 4.127095 2.138530 2.523378 14 C 3.544629 3.833443 4.421363 2.529919 2.873220 15 H 3.443921 3.630867 4.253209 2.742639 3.184737 16 H 3.920502 4.451883 4.630678 2.752655 2.667584 6 7 8 9 10 6 C 0.000000 7 H 1.076904 0.000000 8 C 1.316151 2.072177 0.000000 9 H 2.092397 3.041819 1.074625 0.000000 10 H 2.091967 2.415635 1.073391 1.824768 0.000000 11 C 2.529914 2.873263 3.544637 3.833420 4.421389 12 H 2.752681 2.667666 3.920545 4.451893 4.630744 13 H 2.742623 3.184777 3.443932 3.630831 4.253250 14 C 1.508833 2.199151 2.505472 2.763720 3.486539 15 H 2.138550 2.523371 3.224831 3.545239 4.127089 16 H 2.138408 3.073837 2.635190 2.446828 3.705937 11 12 13 14 15 11 C 0.000000 12 H 1.084623 0.000000 13 H 1.085513 1.752480 0.000000 14 C 1.554624 2.171028 2.157972 0.000000 15 H 2.157967 2.497369 3.041956 1.085517 0.000000 16 H 2.171026 3.059849 2.497389 1.084625 1.752478 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 -2.957616 -0.217550 0.147869 2 1 0 -2.977993 -1.291933 0.158092 3 1 0 -3.873580 0.278277 0.407358 4 6 0 -1.870830 0.452708 -0.171361 5 1 0 -1.890161 1.529434 -0.172310 6 6 0 1.870834 -0.452702 0.171338 7 1 0 1.890216 -1.529431 0.172357 8 6 0 2.957615 0.217577 -0.147862 9 1 0 2.977950 1.291960 -0.158170 10 1 0 3.873604 -0.278239 -0.407283 11 6 0 -0.544951 -0.173900 -0.526314 12 1 0 -0.649905 -1.251326 -0.593729 13 1 0 -0.211966 0.186722 -1.494514 14 6 0 0.544948 0.173869 0.526318 15 1 0 0.211956 -0.186767 1.494515 16 1 0 0.649877 1.251298 0.593753 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9123938 1.3627178 1.3455471 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 213.0473026472 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) = -231.692532818 A.U. after 12 cycles Convg = 0.7124D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068560 -0.000179222 -0.000114516 2 1 -0.000014386 0.000076696 0.000124344 3 1 0.000019125 -0.000009287 -0.000013442 4 6 -0.000067569 0.000148786 0.000155851 5 1 0.000049638 0.000054640 -0.000035082 6 6 0.000068948 -0.000141361 -0.000140644 7 1 -0.000051369 -0.000054875 0.000031867 8 6 -0.000068794 0.000175608 0.000108428 9 1 0.000014785 -0.000074443 -0.000121335 10 1 -0.000018784 0.000008463 0.000011706 11 6 0.000208001 0.000661192 0.000025374 12 1 -0.000004190 -0.000027154 0.000085429 13 1 0.000061991 0.000056822 -0.000023278 14 6 -0.000214060 -0.000665649 -0.000030522 15 1 -0.000057228 -0.000056716 0.000021467 16 1 0.000005332 0.000026502 -0.000085647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665649 RMS 0.000161436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000869641 RMS 0.000116208 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -4.81D-05 DEPred=-4.91D-05 R= 9.80D-01 SS= 1.41D+00 RLast= 8.73D-02 DXNew= 4.0363D+00 2.6179D-01 Trust test= 9.80D-01 RLast= 8.73D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00204 0.00237 0.01260 0.01701 0.02681 Eigenvalues --- 0.02681 0.02681 0.02968 0.04319 0.05132 Eigenvalues --- 0.05198 0.06095 0.06409 0.09416 0.09712 Eigenvalues --- 0.12851 0.13087 0.15487 0.15998 0.16000 Eigenvalues --- 0.16000 0.16027 0.16105 0.20991 0.21964 Eigenvalues --- 0.22001 0.23795 0.28518 0.30720 0.36474 Eigenvalues --- 0.37138 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37240 0.37430 0.42284 Eigenvalues --- 0.53930 0.547821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.79730538D-06. DIIS coeffs: 0.91504 0.05406 0.03031 0.00059 Iteration 1 RMS(Cart)= 0.00146314 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03075 0.00003 -0.00001 0.00010 0.00009 2.03084 R2 2.02842 -0.00002 0.00002 -0.00009 -0.00007 2.02834 R3 2.48717 0.00002 -0.00002 0.00011 0.00009 2.48726 R4 2.03505 0.00003 0.00004 0.00004 0.00007 2.03512 R5 2.85129 -0.00005 -0.00021 0.00042 0.00021 2.85149 R6 2.03505 0.00003 0.00003 0.00003 0.00007 2.03512 R7 2.48717 0.00002 -0.00002 0.00011 0.00009 2.48725 R8 2.85128 -0.00005 -0.00022 0.00044 0.00022 2.85150 R9 2.03075 0.00003 -0.00001 0.00010 0.00009 2.03083 R10 2.02841 -0.00002 0.00002 -0.00009 -0.00007 2.02834 R11 2.04964 0.00007 -0.00002 0.00030 0.00028 2.04992 R12 2.05132 0.00003 0.00004 0.00009 0.00012 2.05145 R13 2.93781 -0.00087 0.00042 -0.00265 -0.00223 2.93558 R14 2.05133 0.00003 0.00004 0.00008 0.00012 2.05145 R15 2.04964 0.00007 -0.00002 0.00030 0.00028 2.04992 A1 2.03012 -0.00002 -0.00011 0.00014 0.00003 2.03015 A2 2.12599 0.00005 0.00015 0.00001 0.00016 2.12615 A3 2.12707 -0.00003 -0.00005 -0.00014 -0.00019 2.12688 A4 2.08813 0.00011 0.00009 0.00043 0.00052 2.08865 A5 2.17873 -0.00007 0.00008 -0.00057 -0.00048 2.17825 A6 2.01617 -0.00004 -0.00019 0.00017 -0.00001 2.01616 A7 2.08812 0.00011 0.00009 0.00042 0.00051 2.08863 A8 2.01617 -0.00004 -0.00018 0.00017 -0.00001 2.01616 A9 2.17874 -0.00007 0.00008 -0.00056 -0.00047 2.17827 A10 2.12599 0.00005 0.00015 0.00001 0.00016 2.12615 A11 2.12706 -0.00003 -0.00004 -0.00014 -0.00018 2.12688 A12 2.03012 -0.00002 -0.00011 0.00014 0.00003 2.03015 A13 1.91998 -0.00001 0.00010 -0.00061 -0.00050 1.91947 A14 1.91922 0.00007 -0.00010 0.00055 0.00045 1.91967 A15 1.94322 -0.00004 0.00009 -0.00011 -0.00003 1.94319 A16 1.87995 0.00002 0.00028 -0.00024 0.00003 1.87998 A17 1.90937 0.00000 -0.00015 0.00008 -0.00008 1.90929 A18 1.89078 -0.00004 -0.00020 0.00034 0.00014 1.89092 A19 1.94321 -0.00004 0.00010 -0.00012 -0.00003 1.94319 A20 1.91925 0.00007 -0.00011 0.00053 0.00042 1.91967 A21 1.91998 -0.00001 0.00010 -0.00060 -0.00050 1.91948 A22 1.89077 -0.00004 -0.00020 0.00035 0.00015 1.89091 A23 1.90936 0.00000 -0.00015 0.00008 -0.00008 1.90929 A24 1.87994 0.00002 0.00027 -0.00023 0.00004 1.87998 D1 3.13925 0.00011 0.00069 0.00163 0.00233 3.14158 D2 -0.02228 0.00014 0.00102 0.00352 0.00454 -0.01774 D3 0.00327 0.00000 0.00017 -0.00105 -0.00088 0.00239 D4 3.12492 0.00003 0.00050 0.00084 0.00134 3.12626 D5 0.11595 -0.00004 -0.00114 0.00114 -0.00001 0.11594 D6 2.18370 0.00003 -0.00081 0.00080 -0.00001 2.18369 D7 -2.00372 0.00000 -0.00107 0.00152 0.00045 -2.00327 D8 -3.04485 -0.00001 -0.00083 0.00296 0.00213 -3.04272 D9 -0.97710 0.00006 -0.00049 0.00263 0.00214 -0.97497 D10 1.11867 0.00003 -0.00076 0.00335 0.00259 1.12126 D11 -3.13927 -0.00010 -0.00068 -0.00167 -0.00236 3.14156 D12 -0.00324 0.00000 -0.00018 0.00099 0.00081 -0.00243 D13 0.02213 -0.00013 -0.00100 -0.00334 -0.00434 0.01779 D14 -3.12502 -0.00003 -0.00049 -0.00068 -0.00118 -3.12620 D15 -1.11877 -0.00003 0.00078 -0.00319 -0.00240 -1.12118 D16 0.97700 -0.00005 0.00052 -0.00248 -0.00196 0.97504 D17 3.04476 0.00001 0.00085 -0.00280 -0.00195 3.04280 D18 2.00374 0.00000 0.00109 -0.00157 -0.00049 2.00326 D19 -2.18367 -0.00003 0.00082 -0.00086 -0.00004 -2.18371 D20 -0.11592 0.00004 0.00115 -0.00118 -0.00003 -0.11595 D21 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D22 1.02910 -0.00004 0.00021 -0.00083 -0.00062 1.02848 D23 -1.01573 -0.00004 0.00008 -0.00079 -0.00071 -1.01644 D24 1.01579 0.00004 -0.00008 0.00077 0.00069 1.01648 D25 -1.09673 0.00000 0.00013 -0.00004 0.00008 -1.09664 D26 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D27 -1.02906 0.00004 -0.00021 0.00083 0.00062 -1.02845 D28 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D29 1.09677 0.00000 -0.00013 0.00005 -0.00008 1.09669 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.004927 0.001800 NO RMS Displacement 0.001463 0.001200 NO Predicted change in Energy=-2.317150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.508486 -1.881699 0.658790 2 1 0 -3.046900 -2.548866 1.363592 3 1 0 -4.581526 -1.855878 0.660348 4 6 0 -2.796839 -1.139330 -0.162689 5 1 0 -3.295527 -0.482485 -0.855264 6 6 0 0.769467 0.312283 0.163905 7 1 0 1.268170 -0.344624 0.856412 8 6 0 1.481111 1.054642 -0.657584 9 1 0 1.019525 1.721842 -1.362354 10 1 0 2.554150 1.028770 -0.659189 11 6 0 -1.288908 -1.108973 -0.208903 12 1 0 -0.882572 -1.870163 0.448522 13 1 0 -0.944100 -1.323656 -1.215630 14 6 0 -0.738467 0.281925 0.210147 15 1 0 -1.083261 0.496595 1.216883 16 1 0 -1.144826 1.043114 -0.447265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074672 0.000000 3 H 1.073352 1.824791 0.000000 4 C 1.316199 2.092572 2.091874 0.000000 5 H 2.072561 3.042214 2.416005 1.076938 0.000000 6 C 4.833151 4.918342 5.794869 3.864244 4.265506 7 H 5.021762 4.871935 6.044938 4.265492 4.876082 8 C 5.937256 6.129707 6.853002 4.833145 5.021763 9 H 6.129715 6.496579 6.947170 4.918347 4.871947 10 H 6.852989 6.947150 7.808985 5.794847 6.044920 11 C 2.505299 2.763435 3.486373 1.508945 2.199271 12 H 2.634344 2.445876 3.705042 2.138251 3.073737 13 H 3.225049 3.546167 4.127157 2.138996 2.523221 14 C 3.543381 3.830493 4.420631 2.529005 2.873670 15 H 3.442305 3.626601 4.252260 2.741499 3.185358 16 H 3.919793 4.449653 4.630536 2.751943 2.668226 6 7 8 9 10 6 C 0.000000 7 H 1.076939 0.000000 8 C 1.316198 2.072552 0.000000 9 H 2.092571 3.042208 1.074671 0.000000 10 H 2.091872 2.415989 1.073352 1.824792 0.000000 11 C 2.529004 2.873634 3.543381 3.830512 4.420610 12 H 2.751965 2.668208 3.919815 4.449690 4.630539 13 H 2.741483 3.185279 3.442290 3.626625 4.252210 14 C 1.508949 2.199276 2.505310 2.763451 3.486381 15 H 2.139004 2.523256 3.225066 3.546181 4.127180 16 H 2.138262 3.073751 2.634372 2.445910 3.705070 11 12 13 14 15 11 C 0.000000 12 H 1.084770 0.000000 13 H 1.085579 1.752672 0.000000 14 C 1.553443 2.170039 2.157086 0.000000 15 H 2.157082 2.496437 3.041349 1.085579 0.000000 16 H 2.170036 3.059150 2.496453 1.084771 1.752673 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 -2.956940 -0.218466 0.146716 2 1 0 -2.975771 -1.292929 0.156438 3 1 0 -3.873416 0.275936 0.406955 4 6 0 -1.870422 0.453725 -0.169537 5 1 0 -1.890357 1.530478 -0.168095 6 6 0 1.870428 -0.453719 0.169539 7 1 0 1.890356 -1.530473 0.168003 8 6 0 2.956940 0.218474 -0.146728 9 1 0 2.975782 1.292936 -0.156404 10 1 0 3.873397 -0.275928 -0.407033 11 6 0 -0.544352 -0.171385 -0.526873 12 1 0 -0.649770 -1.248637 -0.598590 13 1 0 -0.210826 0.192962 -1.493565 14 6 0 0.544350 0.171374 0.526896 15 1 0 0.210829 -0.192993 1.493582 16 1 0 0.649746 1.248627 0.598627 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9104055 1.3633972 1.3461414 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 213.0741513757 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) = -231.692534976 A.U. after 8 cycles Convg = 0.6561D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065632 0.000114332 0.000031681 2 1 -0.000021408 -0.000020356 -0.000031451 3 1 -0.000017180 -0.000021139 0.000002991 4 6 0.000003580 -0.000149612 -0.000032878 5 1 0.000025717 0.000015810 0.000005626 6 6 -0.000004334 0.000142150 0.000028999 7 1 -0.000027293 -0.000013599 -0.000003135 8 6 -0.000066191 -0.000112657 -0.000032038 9 1 0.000021341 0.000021090 0.000031159 10 1 0.000016658 0.000021964 -0.000002446 11 6 0.000041945 0.000258870 0.000105014 12 1 -0.000020874 0.000004965 -0.000005362 13 1 -0.000024322 0.000024905 0.000013495 14 6 -0.000040157 -0.000257592 -0.000103817 15 1 0.000024484 -0.000024535 -0.000013542 16 1 0.000022402 -0.000004594 0.000005703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258870 RMS 0.000072245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000246784 RMS 0.000037891 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.16D-06 DEPred=-2.32D-06 R= 9.32D-01 SS= 1.41D+00 RLast= 9.69D-03 DXNew= 4.0363D+00 2.9064D-02 Trust test= 9.32D-01 RLast= 9.69D-03 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00201 0.00237 0.01260 0.01952 0.02681 Eigenvalues --- 0.02681 0.02681 0.03129 0.04596 0.05198 Eigenvalues --- 0.05225 0.06126 0.06409 0.09416 0.09567 Eigenvalues --- 0.12851 0.12922 0.15549 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16070 0.20508 0.21964 Eigenvalues --- 0.22000 0.24924 0.28517 0.30561 0.32267 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37269 0.37502 0.38414 Eigenvalues --- 0.53930 0.551541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.14004535D-07. DIIS coeffs: 1.00916 0.04115 -0.02622 -0.02296 -0.00112 Iteration 1 RMS(Cart)= 0.00088595 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03084 -0.00002 0.00000 -0.00004 -0.00003 2.03080 R2 2.02834 0.00002 -0.00001 0.00004 0.00003 2.02837 R3 2.48726 -0.00005 0.00001 -0.00010 -0.00009 2.48717 R4 2.03512 -0.00001 -0.00003 0.00001 -0.00002 2.03510 R5 2.85149 -0.00006 0.00010 -0.00024 -0.00014 2.85135 R6 2.03512 -0.00001 -0.00003 0.00001 -0.00002 2.03510 R7 2.48725 -0.00005 0.00001 -0.00009 -0.00008 2.48717 R8 2.85150 -0.00006 0.00010 -0.00025 -0.00015 2.85135 R9 2.03083 -0.00002 0.00000 -0.00003 -0.00003 2.03080 R10 2.02834 0.00002 -0.00001 0.00004 0.00003 2.02837 R11 2.04992 -0.00001 0.00000 0.00001 0.00001 2.04993 R12 2.05145 -0.00003 -0.00004 -0.00001 -0.00005 2.05140 R13 2.93558 -0.00025 -0.00023 -0.00071 -0.00094 2.93464 R14 2.05145 -0.00003 -0.00004 -0.00001 -0.00005 2.05140 R15 2.04992 -0.00002 0.00000 0.00001 0.00001 2.04993 A1 2.03015 -0.00002 0.00008 -0.00016 -0.00009 2.03007 A2 2.12615 0.00001 -0.00011 0.00015 0.00004 2.12619 A3 2.12688 0.00001 0.00003 0.00001 0.00005 2.12693 A4 2.08865 0.00002 -0.00005 0.00024 0.00019 2.08884 A5 2.17825 0.00002 -0.00006 0.00002 -0.00004 2.17821 A6 2.01616 -0.00004 0.00012 -0.00028 -0.00016 2.01600 A7 2.08863 0.00002 -0.00005 0.00026 0.00020 2.08884 A8 2.01616 -0.00004 0.00012 -0.00028 -0.00017 2.01599 A9 2.17827 0.00002 -0.00006 0.00001 -0.00005 2.17821 A10 2.12615 0.00001 -0.00011 0.00015 0.00004 2.12619 A11 2.12688 0.00001 0.00003 0.00002 0.00005 2.12692 A12 2.03015 -0.00002 0.00008 -0.00017 -0.00009 2.03007 A13 1.91947 -0.00002 -0.00007 -0.00019 -0.00026 1.91921 A14 1.91967 -0.00002 0.00009 -0.00019 -0.00010 1.91957 A15 1.94319 0.00005 -0.00009 0.00025 0.00016 1.94336 A16 1.87998 0.00002 -0.00017 0.00020 0.00003 1.88001 A17 1.90929 0.00000 0.00012 0.00006 0.00018 1.90947 A18 1.89092 -0.00002 0.00012 -0.00013 -0.00001 1.89091 A19 1.94319 0.00005 -0.00010 0.00026 0.00016 1.94335 A20 1.91967 -0.00002 0.00010 -0.00020 -0.00010 1.91957 A21 1.91948 -0.00002 -0.00007 -0.00020 -0.00027 1.91921 A22 1.89091 -0.00002 0.00012 -0.00013 0.00000 1.89091 A23 1.90929 0.00000 0.00012 0.00007 0.00019 1.90947 A24 1.87998 0.00002 -0.00017 0.00020 0.00003 1.88001 D1 3.14158 -0.00002 -0.00022 0.00001 -0.00020 3.14138 D2 -0.01774 -0.00004 -0.00068 -0.00077 -0.00145 -0.01919 D3 0.00239 0.00002 -0.00009 0.00129 0.00120 0.00359 D4 3.12626 0.00000 -0.00055 0.00050 -0.00005 3.12621 D5 0.11594 0.00002 0.00150 0.00080 0.00230 0.11824 D6 2.18369 0.00001 0.00131 0.00080 0.00211 2.18580 D7 -2.00327 0.00001 0.00146 0.00068 0.00214 -2.00113 D8 -3.04272 0.00000 0.00105 0.00004 0.00110 -3.04162 D9 -0.97497 -0.00001 0.00086 0.00005 0.00091 -0.97406 D10 1.12126 -0.00001 0.00101 -0.00008 0.00094 1.12220 D11 3.14156 0.00002 0.00022 0.00008 0.00030 -3.14133 D12 -0.00243 -0.00002 0.00009 -0.00123 -0.00114 -0.00357 D13 0.01779 0.00004 0.00067 0.00073 0.00140 0.01919 D14 -3.12620 0.00000 0.00055 -0.00059 -0.00004 -3.12624 D15 -1.12118 0.00001 -0.00103 -0.00003 -0.00106 -1.12224 D16 0.97504 0.00001 -0.00088 -0.00015 -0.00103 0.97402 D17 3.04280 0.00000 -0.00107 -0.00015 -0.00122 3.04159 D18 2.00326 -0.00001 -0.00147 -0.00065 -0.00212 2.00114 D19 -2.18371 -0.00001 -0.00131 -0.00077 -0.00208 -2.18579 D20 -0.11595 -0.00002 -0.00150 -0.00077 -0.00228 -0.11822 D21 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D22 1.02848 0.00001 -0.00014 0.00016 0.00003 1.02851 D23 -1.01644 0.00000 -0.00007 -0.00004 -0.00011 -1.01655 D24 1.01648 0.00000 0.00007 0.00003 0.00010 1.01658 D25 -1.09664 0.00001 -0.00007 0.00020 0.00013 -1.09652 D26 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D27 -1.02845 -0.00001 0.00014 -0.00017 -0.00003 -1.02847 D28 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D29 1.09669 -0.00001 0.00007 -0.00020 -0.00013 1.09656 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002084 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-3.183497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.507979 -1.880951 0.659106 2 1 0 -3.046285 -2.547886 1.364029 3 1 0 -4.581045 -1.855559 0.660562 4 6 0 -2.796552 -1.139508 -0.163326 5 1 0 -3.295209 -0.482949 -0.856181 6 6 0 0.769180 0.312435 0.164523 7 1 0 1.267846 -0.344102 0.857393 8 6 0 1.480597 1.053889 -0.657908 9 1 0 1.018897 1.720837 -1.362814 10 1 0 2.553663 1.028510 -0.659360 11 6 0 -1.288698 -1.108658 -0.209342 12 1 0 -0.882468 -1.870368 0.447556 13 1 0 -0.943816 -1.322570 -1.216179 14 6 0 -0.738672 0.281587 0.210568 15 1 0 -1.083535 0.495492 1.217413 16 1 0 -1.144914 1.043301 -0.446318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074653 0.000000 3 H 1.073367 1.824739 0.000000 4 C 1.316153 2.092536 2.091873 0.000000 5 H 2.072625 3.042246 2.416183 1.076930 0.000000 6 C 4.832147 4.917115 5.794062 3.863945 4.265411 7 H 5.020929 4.870839 6.044234 4.265428 4.876176 8 C 5.935798 6.128105 6.851770 4.832143 5.020907 9 H 6.128103 6.494873 6.945790 4.917113 4.870817 10 H 6.851775 6.945799 7.807951 5.794062 6.044217 11 C 2.505164 2.763328 3.486279 1.508871 2.199090 12 H 2.634042 2.445620 3.704735 2.138002 3.073432 13 H 3.225433 3.546724 4.127429 2.138842 2.522620 14 C 3.542150 3.829030 4.419697 2.528672 2.873735 15 H 3.440512 3.624367 4.250894 2.741185 3.185694 16 H 3.918838 4.448504 4.629856 2.751845 2.668558 6 7 8 9 10 6 C 0.000000 7 H 1.076930 0.000000 8 C 1.316154 2.072626 0.000000 9 H 2.092538 3.042248 1.074653 0.000000 10 H 2.091872 2.416181 1.073367 1.824739 0.000000 11 C 2.528664 2.873741 3.542149 3.829038 4.419700 12 H 2.751850 2.668577 3.918852 4.448526 4.629876 13 H 2.741156 3.185679 3.440494 3.624371 4.250880 14 C 1.508869 2.199087 2.505165 2.763334 3.486278 15 H 2.138840 2.522603 3.225431 3.546725 4.127419 16 H 2.138000 3.073428 2.634044 2.445628 3.704737 11 12 13 14 15 11 C 0.000000 12 H 1.084776 0.000000 13 H 1.085552 1.752672 0.000000 14 C 1.552944 2.169736 2.156620 0.000000 15 H 2.156622 2.496078 3.040928 1.085552 0.000000 16 H 2.169737 3.058979 2.496091 1.084776 1.752673 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 -2.956178 -0.218999 0.146567 2 1 0 -2.974757 -1.293469 0.153622 3 1 0 -3.872911 0.274464 0.407740 4 6 0 -1.870187 0.454244 -0.169069 5 1 0 -1.890257 1.530980 -0.165142 6 6 0 1.870187 -0.454241 0.169055 7 1 0 1.890274 -1.530977 0.165150 8 6 0 2.956175 0.219013 -0.146571 9 1 0 2.974753 1.293483 -0.153605 10 1 0 3.872914 -0.274444 -0.407733 11 6 0 -0.543918 -0.169621 -0.527531 12 1 0 -0.649538 -1.246614 -0.602831 13 1 0 -0.209910 0.197845 -1.492846 14 6 0 0.543918 0.169606 0.527540 15 1 0 0.209922 -0.197878 1.492851 16 1 0 0.649528 1.246599 0.602853 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9027016 1.3639453 1.3467219 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 213.0963017863 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) = -231.692535270 A.U. after 8 cycles Convg = 0.8282D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003617 -0.000011585 -0.000041376 2 1 -0.000006934 0.000001482 0.000003443 3 1 -0.000006958 0.000008047 0.000022045 4 6 0.000006808 0.000001741 0.000015992 5 1 -0.000004732 -0.000008875 -0.000007714 6 6 -0.000005335 0.000001981 -0.000012336 7 1 0.000004864 0.000007387 0.000005806 8 6 0.000003498 0.000012005 0.000042812 9 1 0.000006704 -0.000002543 -0.000004293 10 1 0.000006928 -0.000008444 -0.000022642 11 6 0.000009969 0.000016029 0.000025034 12 1 0.000009706 0.000011873 -0.000009954 13 1 -0.000008298 -0.000000373 -0.000001972 14 6 -0.000010783 -0.000017258 -0.000026988 15 1 0.000008039 0.000000518 0.000002317 16 1 -0.000009860 -0.000011984 0.000009828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042812 RMS 0.000013628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025195 RMS 0.000009605 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.94D-07 DEPred=-3.18D-07 R= 9.22D-01 Trust test= 9.22D-01 RLast= 6.58D-03 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00198 0.00237 0.01261 0.02136 0.02681 Eigenvalues --- 0.02681 0.02683 0.03174 0.04974 0.05198 Eigenvalues --- 0.05265 0.06070 0.06409 0.09308 0.09417 Eigenvalues --- 0.12852 0.13355 0.15477 0.15997 0.16000 Eigenvalues --- 0.16000 0.16007 0.16263 0.21256 0.21964 Eigenvalues --- 0.22000 0.24726 0.27618 0.28522 0.32261 Eigenvalues --- 0.37189 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37261 0.37492 0.37726 Eigenvalues --- 0.53930 0.551641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.74998709D-08. DIIS coeffs: 0.86277 0.15004 -0.00081 -0.00535 -0.00666 Iteration 1 RMS(Cart)= 0.00013117 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03080 0.00000 0.00001 -0.00001 -0.00001 2.03079 R2 2.02837 0.00001 -0.00001 0.00003 0.00002 2.02839 R3 2.48717 0.00000 0.00001 -0.00002 -0.00001 2.48716 R4 2.03510 0.00000 -0.00001 0.00001 0.00000 2.03510 R5 2.85135 0.00002 0.00004 -0.00002 0.00003 2.85138 R6 2.03510 0.00000 0.00000 0.00001 0.00000 2.03510 R7 2.48717 0.00000 0.00001 -0.00002 -0.00001 2.48716 R8 2.85135 0.00002 0.00005 -0.00002 0.00003 2.85138 R9 2.03080 0.00000 0.00001 -0.00001 -0.00001 2.03079 R10 2.02837 0.00001 -0.00001 0.00003 0.00002 2.02839 R11 2.04993 -0.00001 0.00000 -0.00002 -0.00002 2.04991 R12 2.05140 0.00000 0.00000 0.00000 0.00000 2.05139 R13 2.93464 -0.00002 0.00004 -0.00013 -0.00009 2.93455 R14 2.05140 0.00000 0.00000 0.00000 0.00000 2.05139 R15 2.04993 -0.00001 0.00000 -0.00002 -0.00002 2.04991 A1 2.03007 -0.00001 0.00003 -0.00010 -0.00007 2.03000 A2 2.12619 0.00000 -0.00003 0.00004 0.00001 2.12620 A3 2.12693 0.00001 0.00000 0.00006 0.00006 2.12698 A4 2.08884 -0.00002 -0.00003 -0.00002 -0.00006 2.08878 A5 2.17821 0.00003 -0.00001 0.00011 0.00009 2.17830 A6 2.01600 -0.00001 0.00005 -0.00009 -0.00003 2.01596 A7 2.08884 -0.00002 -0.00004 -0.00002 -0.00006 2.08878 A8 2.01599 -0.00001 0.00005 -0.00008 -0.00003 2.01596 A9 2.17821 0.00002 -0.00001 0.00010 0.00009 2.17830 A10 2.12619 0.00000 -0.00003 0.00004 0.00001 2.12620 A11 2.12692 0.00001 0.00000 0.00006 0.00006 2.12698 A12 2.03007 -0.00001 0.00003 -0.00010 -0.00007 2.03000 A13 1.91921 0.00001 0.00001 0.00007 0.00008 1.91929 A14 1.91957 -0.00001 0.00004 -0.00014 -0.00010 1.91947 A15 1.94336 0.00001 -0.00005 0.00007 0.00002 1.94338 A16 1.88001 0.00000 -0.00005 0.00003 -0.00003 1.87998 A17 1.90947 -0.00001 0.00001 -0.00001 0.00001 1.90948 A18 1.89091 0.00000 0.00004 -0.00003 0.00001 1.89092 A19 1.94335 0.00001 -0.00005 0.00008 0.00003 1.94338 A20 1.91957 -0.00001 0.00004 -0.00014 -0.00010 1.91947 A21 1.91921 0.00001 0.00001 0.00007 0.00008 1.91929 A22 1.89091 0.00000 0.00004 -0.00003 0.00001 1.89092 A23 1.90947 -0.00001 0.00001 -0.00001 0.00000 1.90948 A24 1.88001 0.00000 -0.00005 0.00003 -0.00003 1.87998 D1 3.14138 0.00000 0.00004 -0.00016 -0.00012 3.14126 D2 -0.01919 0.00000 0.00007 0.00004 0.00011 -0.01908 D3 0.00359 -0.00002 -0.00019 -0.00038 -0.00057 0.00302 D4 3.12621 -0.00002 -0.00016 -0.00018 -0.00034 3.12587 D5 0.11824 0.00000 0.00008 -0.00002 0.00006 0.11829 D6 2.18580 0.00000 0.00004 -0.00003 0.00001 2.18581 D7 -2.00113 0.00000 0.00009 -0.00011 -0.00002 -2.00115 D8 -3.04162 0.00000 0.00011 0.00017 0.00028 -3.04134 D9 -0.97406 0.00000 0.00007 0.00016 0.00023 -0.97382 D10 1.12220 0.00000 0.00012 0.00009 0.00020 1.12240 D11 -3.14133 0.00000 -0.00005 0.00009 0.00003 -3.14129 D12 -0.00357 0.00002 0.00018 0.00036 0.00054 -0.00303 D13 0.01919 0.00000 -0.00007 -0.00004 -0.00010 0.01908 D14 -3.12624 0.00002 0.00017 0.00024 0.00041 -3.12583 D15 -1.12224 0.00000 -0.00010 -0.00003 -0.00014 -1.12237 D16 0.97402 0.00000 -0.00006 -0.00011 -0.00017 0.97385 D17 3.04159 0.00000 -0.00009 -0.00012 -0.00022 3.04137 D18 2.00114 0.00000 -0.00009 0.00009 -0.00001 2.00113 D19 -2.18579 0.00000 -0.00005 0.00001 -0.00004 -2.18583 D20 -0.11822 0.00000 -0.00008 0.00000 -0.00008 -0.11831 D21 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D22 1.02851 0.00001 -0.00004 0.00014 0.00009 1.02861 D23 -1.01655 0.00001 -0.00001 0.00013 0.00012 -1.01643 D24 1.01658 -0.00001 0.00001 -0.00013 -0.00012 1.01646 D25 -1.09652 0.00000 -0.00003 0.00001 -0.00002 -1.09654 D26 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 -1.02847 -0.00001 0.00005 -0.00015 -0.00010 -1.02857 D28 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D29 1.09656 0.00000 0.00003 -0.00001 0.00002 1.09657 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.038628D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,11) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0769 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3162 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5089 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0747 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0848 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5529 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8216 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8639 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6816 -DE/DX = 0.0 ! ! A5 A(1,4,11) 124.8022 -DE/DX = 0.0 ! ! A6 A(5,4,11) 115.508 -DE/DX = 0.0 ! ! A7 A(7,6,8) 119.6816 -DE/DX = 0.0 ! ! A8 A(7,6,14) 115.5079 -DE/DX = 0.0 ! ! A9 A(8,6,14) 124.8025 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.8217 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.8638 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3142 -DE/DX = 0.0 ! ! A13 A(4,11,12) 109.9626 -DE/DX = 0.0 ! ! A14 A(4,11,13) 109.9832 -DE/DX = 0.0 ! ! A15 A(4,11,14) 111.3462 -DE/DX = 0.0 ! ! A16 A(12,11,13) 107.7166 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.4047 -DE/DX = 0.0 ! ! A18 A(13,11,14) 108.3411 -DE/DX = 0.0 ! ! A19 A(6,14,11) 111.3458 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.9832 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.9626 -DE/DX = 0.0 ! ! A22 A(11,14,15) 108.3412 -DE/DX = 0.0 ! ! A23 A(11,14,16) 109.4049 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.7167 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9876 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -1.0997 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2058 -DE/DX = 0.0 ! ! D4 D(3,1,4,11) 179.1186 -DE/DX = 0.0 ! ! D5 D(1,4,11,12) 6.7745 -DE/DX = 0.0 ! ! D6 D(1,4,11,13) 125.2372 -DE/DX = 0.0 ! ! D7 D(1,4,11,14) -114.6563 -DE/DX = 0.0 ! ! D8 D(5,4,11,12) -174.2722 -DE/DX = 0.0 ! ! D9 D(5,4,11,13) -55.8094 -DE/DX = 0.0 ! ! D10 D(5,4,11,14) 64.2971 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.9848 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.2046 -DE/DX = 0.0 ! ! D13 D(14,6,8,9) 1.0995 -DE/DX = 0.0 ! ! D14 D(14,6,8,10) -179.1203 -DE/DX = 0.0 ! ! D15 D(7,6,14,11) -64.2994 -DE/DX = 0.0 ! ! D16 D(7,6,14,15) 55.8071 -DE/DX = 0.0 ! ! D17 D(7,6,14,16) 174.27 -DE/DX = 0.0 ! ! D18 D(8,6,14,11) 114.6569 -DE/DX = 0.0 ! ! D19 D(8,6,14,15) -125.2367 -DE/DX = 0.0 ! ! D20 D(8,6,14,16) -6.7738 -DE/DX = 0.0 ! ! D21 D(4,11,14,6) -179.9989 -DE/DX = 0.0 ! ! D22 D(4,11,14,15) 58.9294 -DE/DX = 0.0 ! ! D23 D(4,11,14,16) -58.2439 -DE/DX = 0.0 ! ! D24 D(12,11,14,6) 58.2459 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) -62.8258 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) -179.9991 -DE/DX = 0.0 ! ! D27 D(13,11,14,6) -58.9271 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -179.9988 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 62.828 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.507979 -1.880951 0.659106 2 1 0 -3.046285 -2.547886 1.364029 3 1 0 -4.581045 -1.855559 0.660562 4 6 0 -2.796552 -1.139508 -0.163326 5 1 0 -3.295209 -0.482949 -0.856181 6 6 0 0.769180 0.312435 0.164523 7 1 0 1.267846 -0.344102 0.857393 8 6 0 1.480597 1.053889 -0.657908 9 1 0 1.018897 1.720837 -1.362814 10 1 0 2.553663 1.028510 -0.659360 11 6 0 -1.288698 -1.108658 -0.209342 12 1 0 -0.882468 -1.870368 0.447556 13 1 0 -0.943816 -1.322570 -1.216179 14 6 0 -0.738672 0.281587 0.210568 15 1 0 -1.083535 0.495492 1.217413 16 1 0 -1.144914 1.043301 -0.446318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074653 0.000000 3 H 1.073367 1.824739 0.000000 4 C 1.316153 2.092536 2.091873 0.000000 5 H 2.072625 3.042246 2.416183 1.076930 0.000000 6 C 4.832147 4.917115 5.794062 3.863945 4.265411 7 H 5.020929 4.870839 6.044234 4.265428 4.876176 8 C 5.935798 6.128105 6.851770 4.832143 5.020907 9 H 6.128103 6.494873 6.945790 4.917113 4.870817 10 H 6.851775 6.945799 7.807951 5.794062 6.044217 11 C 2.505164 2.763328 3.486279 1.508871 2.199090 12 H 2.634042 2.445620 3.704735 2.138002 3.073432 13 H 3.225433 3.546724 4.127429 2.138842 2.522620 14 C 3.542150 3.829030 4.419697 2.528672 2.873735 15 H 3.440512 3.624367 4.250894 2.741185 3.185694 16 H 3.918838 4.448504 4.629856 2.751845 2.668558 6 7 8 9 10 6 C 0.000000 7 H 1.076930 0.000000 8 C 1.316154 2.072626 0.000000 9 H 2.092538 3.042248 1.074653 0.000000 10 H 2.091872 2.416181 1.073367 1.824739 0.000000 11 C 2.528664 2.873741 3.542149 3.829038 4.419700 12 H 2.751850 2.668577 3.918852 4.448526 4.629876 13 H 2.741156 3.185679 3.440494 3.624371 4.250880 14 C 1.508869 2.199087 2.505165 2.763334 3.486278 15 H 2.138840 2.522603 3.225431 3.546725 4.127419 16 H 2.138000 3.073428 2.634044 2.445628 3.704737 11 12 13 14 15 11 C 0.000000 12 H 1.084776 0.000000 13 H 1.085552 1.752672 0.000000 14 C 1.552944 2.169736 2.156620 0.000000 15 H 2.156622 2.496078 3.040928 1.085552 0.000000 16 H 2.169737 3.058979 2.496091 1.084776 1.752673 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 -2.956178 -0.218999 0.146567 2 1 0 -2.974757 -1.293469 0.153622 3 1 0 -3.872911 0.274464 0.407740 4 6 0 -1.870187 0.454244 -0.169069 5 1 0 -1.890257 1.530980 -0.165142 6 6 0 1.870187 -0.454241 0.169055 7 1 0 1.890274 -1.530977 0.165150 8 6 0 2.956175 0.219013 -0.146571 9 1 0 2.974753 1.293483 -0.153605 10 1 0 3.872914 -0.274444 -0.407733 11 6 0 -0.543918 -0.169621 -0.527531 12 1 0 -0.649538 -1.246614 -0.602831 13 1 0 -0.209910 0.197845 -1.492846 14 6 0 0.543918 0.169606 0.527540 15 1 0 0.209922 -0.197878 1.492851 16 1 0 0.649528 1.246599 0.602853 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9027016 1.3639453 1.3467219 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05403 -0.97641 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61327 Alpha occ. eigenvalues -- -0.56625 -0.56536 -0.52795 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46367 -0.37256 -0.35295 Alpha virt. eigenvalues -- 0.18370 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32310 0.33427 0.34213 0.37390 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39231 0.43782 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85537 0.90363 0.92874 Alpha virt. eigenvalues -- 0.94063 0.98693 0.99996 1.01559 1.01848 Alpha virt. eigenvalues -- 1.09461 1.10507 1.11892 1.12369 1.12455 Alpha virt. eigenvalues -- 1.19319 1.21505 1.27300 1.30308 1.33137 Alpha virt. eigenvalues -- 1.36147 1.36849 1.39494 1.39599 1.42239 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62116 1.66277 1.72144 Alpha virt. eigenvalues -- 1.76263 1.81099 1.98570 2.16368 2.22783 Alpha virt. eigenvalues -- 2.52941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195575 0.399806 0.396011 0.544559 -0.040974 -0.000055 2 H 0.399806 0.469520 -0.021663 -0.054807 0.002309 -0.000001 3 H 0.396011 -0.021663 0.466146 -0.051145 -0.002115 0.000001 4 C 0.544559 -0.054807 -0.051145 5.268876 0.398238 0.004459 5 H -0.040974 0.002309 -0.002115 0.398238 0.459290 -0.000032 6 C -0.000055 -0.000001 0.000001 0.004459 -0.000032 5.268878 7 H 0.000002 0.000000 0.000000 -0.000032 0.000000 0.398238 8 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.544560 9 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.054807 10 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.051146 11 C -0.080116 -0.001950 0.002629 0.273828 -0.040144 -0.082170 12 H 0.001784 0.002264 0.000055 -0.049649 0.002211 -0.000106 13 H 0.000950 0.000058 -0.000059 -0.045493 -0.000553 0.000962 14 C 0.000762 0.000056 -0.000070 -0.082168 -0.000138 0.273826 15 H 0.000918 0.000062 -0.000010 0.000963 0.000209 -0.045493 16 H 0.000182 0.000003 0.000000 -0.000106 0.001403 -0.049649 7 8 9 10 11 12 1 C 0.000002 0.000000 0.000000 0.000000 -0.080116 0.001784 2 H 0.000000 0.000000 0.000000 0.000000 -0.001950 0.002264 3 H 0.000000 0.000000 0.000000 0.000000 0.002629 0.000055 4 C -0.000032 -0.000055 -0.000001 0.000001 0.273828 -0.049649 5 H 0.000000 0.000002 0.000000 0.000000 -0.040144 0.002211 6 C 0.398238 0.544560 -0.054807 -0.051146 -0.082170 -0.000106 7 H 0.459290 -0.040974 0.002309 -0.002115 -0.000138 0.001403 8 C -0.040974 5.195574 0.399806 0.396011 0.000762 0.000182 9 H 0.002309 0.399806 0.469520 -0.021663 0.000056 0.000003 10 H -0.002115 0.396011 -0.021663 0.466146 -0.000070 0.000000 11 C -0.000138 0.000762 0.000056 -0.000070 5.462929 0.391652 12 H 0.001403 0.000182 0.000003 0.000000 0.391652 0.499295 13 H 0.000209 0.000918 0.000062 -0.000010 0.382652 -0.022575 14 C -0.040145 -0.080115 -0.001950 0.002629 0.234610 -0.043496 15 H -0.000553 0.000950 0.000058 -0.000059 -0.049121 -0.001045 16 H 0.002211 0.001784 0.002264 0.000055 -0.043496 0.002813 13 14 15 16 1 C 0.000950 0.000762 0.000918 0.000182 2 H 0.000058 0.000056 0.000062 0.000003 3 H -0.000059 -0.000070 -0.000010 0.000000 4 C -0.045493 -0.082168 0.000963 -0.000106 5 H -0.000553 -0.000138 0.000209 0.001403 6 C 0.000962 0.273826 -0.045493 -0.049649 7 H 0.000209 -0.040145 -0.000553 0.002211 8 C 0.000918 -0.080115 0.000950 0.001784 9 H 0.000062 -0.001950 0.000058 0.002264 10 H -0.000010 0.002629 -0.000059 0.000055 11 C 0.382652 0.234610 -0.049121 -0.043496 12 H -0.022575 -0.043496 -0.001045 0.002813 13 H 0.500960 -0.049122 0.003366 -0.001044 14 C -0.049122 5.462931 0.382652 0.391653 15 H 0.003366 0.382652 0.500960 -0.022575 16 H -0.001044 0.391653 -0.022575 0.499294 Mulliken atomic charges: 1 1 C -0.419405 2 H 0.204344 3 H 0.210221 4 C -0.207466 5 H 0.220294 6 C -0.207465 7 H 0.220294 8 C -0.419406 9 H 0.204344 10 H 0.210221 11 C -0.451912 12 H 0.215208 13 H 0.228719 14 C -0.451915 15 H 0.228718 16 H 0.215208 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004840 4 C 0.012827 6 C 0.012829 8 C -0.004841 11 C -0.007986 14 C -0.007989 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8993 YY= -36.1943 ZZ= -42.0931 XY= 0.0381 XZ= -1.6261 YZ= -0.2373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1630 YY= 2.8679 ZZ= -3.0309 XY= 0.0381 XZ= -1.6261 YZ= -0.2373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0004 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0567 YYYY= -93.2307 ZZZZ= -87.8310 XXXY= -3.8986 XXXZ= -36.2008 YYYX= 1.7138 YYYZ= -0.1219 ZZZX= -1.0220 ZZZY= -1.3287 XXYY= -183.1932 XXZZ= -217.8843 YYZZ= -33.4100 XXYZ= 1.2429 YYXZ= -0.6178 ZZXY= 0.2037 N-N= 2.130963017863D+02 E-N=-9.643676259173D+02 KE= 2.312828500712D+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,-3.5079792047,- 1.8809510181,0.6591063149|H,-3.0462847152,-2.5478861286,1.3640288769|H ,-4.5810446826,-1.8555589075,0.6605620672|C,-2.7965522485,-1.139508361 1,-0.1633255238|H,-3.2952092101,-0.4829494693,-0.8561814079|C,0.769179 7043,0.3124350915,0.1645230472|H,1.2678462815,-0.3441024527,0.85739289 44|C,1.4805970092,1.0538887102,-0.6579079598|H,1.018896743,1.720836676 6,-1.362814488|H,2.5536628735,1.0285101275,-0.6593603901|C,-1.28869834 84,-1.1086581097,-0.209341761|H,-0.8824677583,-1.8703682268,0.44755551 4|H,-0.9438157863,-1.3225700002,-1.2161792031|C,-0.7386715285,0.281587 1805,0.2105678917|H,-1.0835345644,0.495492129,1.2174126884|H,-1.144913 6445,1.0433009286,-0.4463179309||Version=IA32W-G09RevA.02|State=1-A|HF =-231.6925353|RMSD=8.282e-009|RMSF=1.363e-005|Dipole=0.0000024,0.00001 56,0.0000161|Quadrupole=0.8171253,-0.8799657,0.0628404,-0.6529074,0.18 43111,-2.2648802|PG=C01 [X(C6H10)]||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 21:55:09 2010.