Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41600/Gau-24035.inp -scrdir=/home/scan-user-1/run/41600/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 24036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 18-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5348488.cx1/rwf -------------------------------- # 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; -------------------------------- PL1208 Method 1 IRC Optimisation -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 H 6 B8 4 A7 1 D6 0 C 6 B9 4 A8 1 D7 0 H 10 B10 6 A9 4 D8 0 C 10 B11 6 A10 4 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.08376 B2 1.08419 B3 1.50615 B4 1.07603 B5 1.31655 B6 1.07182 B7 1.07399 B8 3.34116 B9 2.86316 B10 1.07181 B11 1.31655 B12 1.0761 B13 1.50616 B14 1.08372 B15 1.08413 A1 107.96065 A2 110.57207 A3 116.54283 A4 123.29518 A5 121.88516 A6 122.013 A7 103.98633 A8 86.11613 A9 77.05586 A10 86.11507 A11 119.85932 A12 123.29791 A13 110.5722 A14 110.85301 D1 -121.41898 D2 149.8362 D3 -36.48442 D4 5.70787 D5 -174.24527 D6 -65.59652 D7 -66.43401 D8 -68.96964 D9 55.00997 D10 107.04546 D11 -66.43282 D12 -36.48521 D13 -156.18043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0838 estimate D2E/DX2 ! ! R2 R(1,3) 1.0842 estimate D2E/DX2 ! ! R3 R(1,4) 1.5062 estimate D2E/DX2 ! ! R4 R(1,14) 1.5718 estimate D2E/DX2 ! ! R5 R(4,5) 1.076 estimate D2E/DX2 ! ! R6 R(4,6) 1.3166 estimate D2E/DX2 ! ! R7 R(6,7) 1.0718 estimate D2E/DX2 ! ! R8 R(6,8) 1.074 estimate D2E/DX2 ! ! R9 R(9,10) 1.074 estimate D2E/DX2 ! ! R10 R(10,11) 1.0718 estimate D2E/DX2 ! ! R11 R(10,12) 1.3165 estimate D2E/DX2 ! ! R12 R(12,13) 1.0761 estimate D2E/DX2 ! ! R13 R(12,14) 1.5062 estimate D2E/DX2 ! ! R14 R(14,15) 1.0837 estimate D2E/DX2 ! ! R15 R(14,16) 1.0841 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.9606 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.5721 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.6367 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.8494 estimate D2E/DX2 ! ! A5 A(3,1,14) 108.8141 estimate D2E/DX2 ! ! A6 A(4,1,14) 109.9434 estimate D2E/DX2 ! ! A7 A(1,4,5) 116.5428 estimate D2E/DX2 ! ! A8 A(1,4,6) 123.2952 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.8612 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.8852 estimate D2E/DX2 ! ! A11 A(4,6,8) 122.013 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.1018 estimate D2E/DX2 ! ! A13 A(9,10,11) 116.1038 estimate D2E/DX2 ! ! A14 A(9,10,12) 122.0077 estimate D2E/DX2 ! ! A15 A(11,10,12) 121.8885 estimate D2E/DX2 ! ! A16 A(10,12,13) 119.8593 estimate D2E/DX2 ! ! A17 A(10,12,14) 123.2979 estimate D2E/DX2 ! ! A18 A(13,12,14) 116.542 estimate D2E/DX2 ! ! A19 A(1,14,12) 109.9432 estimate D2E/DX2 ! ! A20 A(1,14,15) 108.6361 estimate D2E/DX2 ! ! A21 A(1,14,16) 108.813 estimate D2E/DX2 ! ! A22 A(12,14,15) 110.5722 estimate D2E/DX2 ! ! A23 A(12,14,16) 110.853 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.9587 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 149.8362 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -36.4844 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 30.141 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -156.1796 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -90.2105 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 83.4689 estimate D2E/DX2 ! ! D7 D(2,1,14,12) 62.4645 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -176.414 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -59.1141 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 179.7677 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -59.1108 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 58.1891 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -58.6573 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 62.4642 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 179.7641 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 5.7079 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -174.2453 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 179.1869 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -0.7662 estimate D2E/DX2 ! ! D20 D(9,10,12,13) -0.7625 estimate D2E/DX2 ! ! D21 D(9,10,12,14) -174.2408 estimate D2E/DX2 ! ! D22 D(11,10,12,13) 179.1865 estimate D2E/DX2 ! ! D23 D(11,10,12,14) 5.7082 estimate D2E/DX2 ! ! D24 D(10,12,14,1) 83.4672 estimate D2E/DX2 ! ! D25 D(10,12,14,15) -36.4852 estimate D2E/DX2 ! ! D26 D(10,12,14,16) -156.1804 estimate D2E/DX2 ! ! D27 D(13,12,14,1) -90.2113 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 149.8363 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 30.141 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083760 3 1 0 1.031359 0.000000 -0.334326 4 6 0 -0.735077 1.203354 -0.529239 5 1 0 -0.404531 1.590101 -1.477397 6 6 0 -1.808261 1.704997 0.045162 7 1 0 -2.173559 1.335801 0.982742 8 1 0 -2.369043 2.506723 -0.397808 9 1 0 -4.105698 -0.696376 -0.299175 10 6 0 -3.106088 -0.739042 -0.689682 11 1 0 -2.947839 -0.257823 -1.634224 12 6 0 -2.130862 -1.345866 -0.046253 13 1 0 -2.323412 -1.807333 0.906623 14 6 0 -0.695698 -1.316921 -0.502297 15 1 0 -0.639201 -1.347480 -1.584108 16 1 0 -0.150365 -2.170063 -0.114856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083760 0.000000 3 H 1.084193 1.753473 0.000000 4 C 1.506152 2.142467 2.146240 0.000000 5 H 2.207888 3.041643 2.428336 1.076029 0.000000 6 C 2.485732 2.693605 3.333836 1.316551 2.074089 7 H 2.733954 2.553219 3.713560 2.091138 3.040791 8 H 3.471927 3.753807 4.224976 2.094252 2.421779 9 H 4.175069 4.387961 5.184161 3.875950 4.507196 10 C 3.266440 3.652268 4.217929 3.069256 3.652918 11 H 3.380372 4.017918 4.194070 2.872689 3.147671 12 C 2.520727 2.762038 3.448765 2.946185 3.694359 13 H 3.080043 2.948911 4.007605 3.694421 4.572550 14 C 1.571808 2.175742 2.178353 2.520727 3.079997 15 H 2.175702 3.056436 2.483632 2.762009 2.948871 16 H 2.178296 2.483639 2.480688 3.448701 4.007487 6 7 8 9 10 6 C 0.000000 7 H 1.071823 0.000000 8 H 1.073994 1.820767 0.000000 9 H 3.341164 3.083216 3.644934 0.000000 10 C 2.863158 2.823400 3.341170 1.074028 0.000000 11 H 2.823409 3.160326 3.083253 1.820802 1.071809 12 C 3.069233 2.872628 3.875921 2.094227 1.316550 13 H 3.652939 3.147625 4.507184 2.421718 2.074131 14 C 3.266420 3.380289 4.175076 3.471950 2.485767 15 H 3.652238 4.017832 4.388000 3.753877 2.693646 16 H 4.217856 4.193938 5.184103 4.224971 3.333848 11 12 13 14 15 11 H 0.000000 12 C 2.091158 0.000000 13 H 3.040854 1.076104 0.000000 14 C 2.734061 1.506157 2.207943 0.000000 15 H 2.553365 2.142441 3.041673 1.083717 0.000000 16 H 3.713623 2.146246 2.428399 1.084135 1.753369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757099 1.210125 0.211004 2 1 0 -0.815145 1.242236 1.292732 3 1 0 -1.227934 2.106866 -0.175835 4 6 0 -1.438112 -0.024246 -0.319131 5 1 0 -1.883904 0.054242 -1.295321 6 6 0 -1.401240 -1.189299 0.292912 7 1 0 -0.953842 -1.306999 1.259756 8 1 0 -1.816455 -2.076819 -0.146824 9 1 0 1.816621 -2.076676 0.146942 10 6 0 1.401342 -1.189211 -0.292926 11 1 0 0.953970 -1.307024 -1.259752 12 6 0 1.438112 -0.024146 0.319100 13 1 0 1.883934 0.054364 1.295358 14 6 0 0.757001 1.210196 -0.210991 15 1 0 0.815030 1.242346 -1.292675 16 1 0 1.227703 2.106950 0.175815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6400007 3.4576731 2.2576021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6555468133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680428905 A.U. after 11 cycles Convg = 0.4960D-08 -V/T = 2.0015 ********************************************************************** 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 -- -11.16631 -11.16619 -11.16152 -11.16139 -11.15223 Alpha occ. eigenvalues -- -11.15170 -1.10052 -1.03784 -0.97399 -0.86389 Alpha occ. eigenvalues -- -0.75645 -0.74672 -0.65547 -0.63502 -0.59996 Alpha occ. eigenvalues -- -0.57566 -0.55171 -0.51863 -0.51255 -0.46656 Alpha occ. eigenvalues -- -0.46335 -0.36620 -0.33576 Alpha virt. eigenvalues -- 0.18189 0.19794 0.29024 0.29298 0.31773 Alpha virt. eigenvalues -- 0.32621 0.33248 0.36400 0.36647 0.37535 Alpha virt. eigenvalues -- 0.38503 0.39192 0.44622 0.50373 0.52975 Alpha virt. eigenvalues -- 0.58678 0.59562 0.86854 0.87666 0.92527 Alpha virt. eigenvalues -- 0.94259 0.97028 1.02850 1.04499 1.04521 Alpha virt. eigenvalues -- 1.07518 1.08188 1.11686 1.14166 1.18418 Alpha virt. eigenvalues -- 1.20049 1.25176 1.29848 1.32148 1.34352 Alpha virt. eigenvalues -- 1.35220 1.37678 1.39752 1.41017 1.45316 Alpha virt. eigenvalues -- 1.45715 1.51057 1.59078 1.61943 1.69080 Alpha virt. eigenvalues -- 1.76276 1.88068 1.97919 2.16055 2.35910 Alpha virt. eigenvalues -- 2.55491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449207 0.391673 0.387974 0.284556 -0.037706 -0.090780 2 H 0.391673 0.496440 -0.023496 -0.047688 0.002053 0.000373 3 H 0.387974 -0.023496 0.498713 -0.042014 -0.002045 0.002784 4 C 0.284556 -0.047688 -0.042014 5.311170 0.403153 0.538668 5 H -0.037706 0.002053 -0.002045 0.403153 0.459571 -0.042580 6 C -0.090780 0.000373 0.002784 0.538668 -0.042580 5.208434 7 H -0.002023 0.001751 0.000028 -0.053654 0.002277 0.400880 8 H 0.002616 0.000017 -0.000053 -0.050632 -0.002214 0.395047 9 H -0.000056 0.000000 0.000001 0.000120 0.000000 0.000658 10 C -0.001044 0.000327 -0.000041 -0.008849 -0.000013 -0.016141 11 H 0.000003 0.000025 -0.000004 0.000271 0.000120 0.000002 12 C -0.095350 -0.001456 0.003833 -0.013685 0.000105 -0.008850 13 H 0.001234 0.000626 -0.000042 0.000105 0.000003 -0.000013 14 C 0.241802 -0.042363 -0.039618 -0.095353 0.001234 -0.001043 15 H -0.042363 0.002823 -0.001474 -0.001456 0.000626 0.000327 16 H -0.039620 -0.001474 -0.001024 0.003834 -0.000042 -0.000041 7 8 9 10 11 12 1 C -0.002023 0.002616 -0.000056 -0.001044 0.000003 -0.095350 2 H 0.001751 0.000017 0.000000 0.000327 0.000025 -0.001456 3 H 0.000028 -0.000053 0.000001 -0.000041 -0.000004 0.003833 4 C -0.053654 -0.050632 0.000120 -0.008849 0.000271 -0.013685 5 H 0.002277 -0.002214 0.000000 -0.000013 0.000120 0.000105 6 C 0.400880 0.395047 0.000658 -0.016141 0.000002 -0.008850 7 H 0.462655 -0.022177 0.000079 0.000001 0.000121 0.000270 8 H -0.022177 0.472168 -0.000013 0.000657 0.000079 0.000120 9 H 0.000079 -0.000013 0.472181 0.395047 -0.022174 -0.050640 10 C 0.000001 0.000657 0.395047 5.208436 0.400877 0.538669 11 H 0.000121 0.000079 -0.022174 0.400877 0.462639 -0.053648 12 C 0.000270 0.000120 -0.050640 0.538669 -0.053648 5.311151 13 H 0.000120 0.000000 -0.002216 -0.042583 0.002277 0.403148 14 C 0.000003 -0.000056 0.002616 -0.090770 -0.002022 0.284557 15 H 0.000025 0.000000 0.000017 0.000374 0.001750 -0.047688 16 H -0.000004 0.000001 -0.000053 0.002783 0.000028 -0.042006 13 14 15 16 1 C 0.001234 0.241802 -0.042363 -0.039620 2 H 0.000626 -0.042363 0.002823 -0.001474 3 H -0.000042 -0.039618 -0.001474 -0.001024 4 C 0.000105 -0.095353 -0.001456 0.003834 5 H 0.000003 0.001234 0.000626 -0.000042 6 C -0.000013 -0.001043 0.000327 -0.000041 7 H 0.000120 0.000003 0.000025 -0.000004 8 H 0.000000 -0.000056 0.000000 0.000001 9 H -0.002216 0.002616 0.000017 -0.000053 10 C -0.042583 -0.090770 0.000374 0.002783 11 H 0.002277 -0.002022 0.001750 0.000028 12 C 0.403148 0.284557 -0.047688 -0.042006 13 H 0.459596 -0.037707 0.002053 -0.002045 14 C -0.037707 5.449213 0.391671 0.387975 15 H 0.002053 0.391671 0.496434 -0.023501 16 H -0.002045 0.387975 -0.023501 0.498691 Mulliken atomic charges: 1 1 C -0.450124 2 H 0.220369 3 H 0.216476 4 C -0.228545 5 H 0.215458 6 C -0.387724 7 H 0.209647 8 H 0.204439 9 H 0.204433 10 C -0.387731 11 H 0.209655 12 C -0.228531 13 H 0.215442 14 C -0.450140 15 H 0.220381 16 H 0.216496 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013279 4 C -0.013088 6 C 0.026362 10 C 0.026357 12 C -0.013090 14 C -0.013263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 609.7275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1353 Z= 0.0000 Tot= 0.1353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7792 YY= -36.5605 ZZ= -37.3399 XY= -0.0001 XZ= 2.3659 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8860 YY= 2.3327 ZZ= 1.5533 XY= -0.0001 XZ= 2.3659 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -2.9062 ZZZ= -0.0003 XYY= -0.0001 XXY= -0.3313 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.1560 YYZ= -0.0002 XYZ= -0.1690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.4024 YYYY= -310.5650 ZZZZ= -88.7292 XXXY= -0.0012 XXXZ= 17.2425 YYYX= 0.0021 YYYZ= -0.0007 ZZZX= 4.0529 ZZZY= 0.0003 XXYY= -116.4502 XXZZ= -83.7208 YYZZ= -69.2312 XXYZ= -0.0006 YYXZ= 3.4823 ZZXY= -0.0002 N-N= 2.276555468133D+02 E-N=-9.937685241547D+02 KE= 2.313358092613D+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 -0.001612078 0.000042471 0.000914095 2 1 -0.000325732 -0.000022009 0.000039926 3 1 -0.000081795 -0.000055911 0.000283975 4 6 0.001879042 0.002167228 0.000206051 5 1 0.000335212 0.000083741 0.000080247 6 6 0.005361470 0.008555257 0.001125467 7 1 0.000267714 0.000803810 0.000005741 8 1 0.000900887 0.001034068 0.000182109 9 1 -0.000344482 -0.001324434 -0.000181151 10 6 -0.004195521 -0.009201807 -0.001056804 11 1 -0.000522998 -0.000660686 -0.000022939 12 6 -0.000776688 -0.002792085 -0.000119333 13 1 0.000127579 -0.000304422 -0.000113140 14 6 -0.000884301 0.001332608 -0.000989562 15 1 -0.000158376 0.000285185 -0.000088538 16 1 0.000030066 0.000056986 -0.000266143 ------------------------------------------------------------------- Cartesian Forces: Max 0.009201807 RMS 0.002217999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040885959 RMS 0.009474757 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00685 0.00685 0.01744 0.01744 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.04373 Eigenvalues --- 0.04373 0.05518 0.05518 0.08848 0.08848 Eigenvalues --- 0.12518 0.12518 0.15940 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21935 0.21935 Eigenvalues --- 0.22015 0.22015 0.25877 0.31740 0.31740 Eigenvalues --- 0.35492 0.35499 0.35544 0.35549 0.36469 Eigenvalues --- 0.36478 0.36726 0.36730 0.37001 0.37002 Eigenvalues --- 0.62799 0.62799 RFO step: Lambda=-3.41116243D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.38760767 RMS(Int)= 0.01906456 Iteration 2 RMS(Cart)= 0.04106321 RMS(Int)= 0.00205116 Iteration 3 RMS(Cart)= 0.00090072 RMS(Int)= 0.00202224 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00202224 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00202224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04801 0.00004 0.00000 0.00010 0.00010 2.04811 R2 2.04883 -0.00017 0.00000 -0.00041 -0.00041 2.04842 R3 2.84621 0.00527 0.00000 0.01451 0.01451 2.86072 R4 2.97029 0.01445 0.00000 0.04772 0.04772 3.01800 R5 2.03340 0.00006 0.00000 0.00015 0.00015 2.03355 R6 2.48792 -0.00079 0.00000 -0.00115 -0.00115 2.48677 R7 2.02545 -0.00036 0.00000 -0.00087 -0.00087 2.02458 R8 2.02955 0.00023 0.00000 0.00055 0.00055 2.03010 R9 2.02962 0.00020 0.00000 0.00049 0.00049 2.03011 R10 2.02542 -0.00035 0.00000 -0.00085 -0.00085 2.02458 R11 2.48792 -0.00079 0.00000 -0.00115 -0.00115 2.48676 R12 2.03354 0.00001 0.00000 0.00002 0.00002 2.03356 R13 2.84622 0.00527 0.00000 0.01449 0.01449 2.86071 R14 2.04793 0.00007 0.00000 0.00018 0.00018 2.04811 R15 2.04872 -0.00012 0.00000 -0.00031 -0.00031 2.04841 A1 1.88427 0.00545 0.00000 -0.01095 -0.01282 1.87145 A2 1.92985 -0.00957 0.00000 -0.00496 -0.01156 1.91828 A3 1.89607 -0.00761 0.00000 0.00305 -0.00258 1.89349 A4 1.93469 -0.01426 0.00000 -0.07509 -0.07120 1.86349 A5 1.89916 -0.01570 0.00000 -0.08100 -0.07740 1.82176 A6 1.91887 0.04089 0.00000 0.16551 0.16389 2.08276 A7 2.03406 -0.00598 0.00000 -0.02098 -0.02231 2.01175 A8 2.15191 0.01158 0.00000 0.04571 0.04439 2.19629 A9 2.09197 -0.00508 0.00000 -0.01562 -0.01694 2.07503 A10 2.12730 0.00075 0.00000 0.00376 0.00367 2.13097 A11 2.12953 -0.00083 0.00000 -0.00414 -0.00423 2.12530 A12 2.02636 0.00008 0.00000 0.00040 0.00032 2.02668 A13 2.02639 0.00008 0.00000 0.00038 0.00030 2.02669 A14 2.12944 -0.00082 0.00000 -0.00408 -0.00416 2.12527 A15 2.12735 0.00075 0.00000 0.00372 0.00364 2.13099 A16 2.09194 -0.00508 0.00000 -0.01560 -0.01692 2.07502 A17 2.15195 0.01157 0.00000 0.04568 0.04436 2.19631 A18 2.03404 -0.00597 0.00000 -0.02097 -0.02229 2.01175 A19 1.91887 0.04089 0.00000 0.16550 0.16389 2.08276 A20 1.89606 -0.00761 0.00000 0.00305 -0.00257 1.89348 A21 1.89915 -0.01570 0.00000 -0.08097 -0.07738 1.82177 A22 1.92985 -0.00957 0.00000 -0.00496 -0.01156 1.91828 A23 1.93475 -0.01426 0.00000 -0.07514 -0.07125 1.86350 A24 1.88423 0.00545 0.00000 -0.01092 -0.01279 1.87145 D1 2.61513 -0.00521 0.00000 -0.01494 -0.01523 2.59990 D2 -0.63677 -0.00014 0.00000 0.07923 0.07889 -0.55788 D3 0.52606 0.00348 0.00000 0.05076 0.04956 0.57562 D4 -2.72585 0.00854 0.00000 0.14493 0.14368 -2.58216 D5 -1.57447 0.00552 0.00000 0.09200 0.09356 -1.48091 D6 1.45681 0.01059 0.00000 0.18617 0.18768 1.64449 D7 1.09021 -0.00052 0.00000 -0.04752 -0.04857 1.04165 D8 -3.07901 0.00802 0.00000 0.04976 0.05148 -3.02752 D9 -1.03174 0.00156 0.00000 -0.00655 -0.00464 -1.03638 D10 3.13754 -0.00698 0.00000 -0.10388 -0.10474 3.03280 D11 -1.03168 0.00156 0.00000 -0.00660 -0.00469 -1.03637 D12 1.01559 -0.00490 0.00000 -0.06291 -0.06081 0.95478 D13 -1.02376 -0.00906 0.00000 -0.14480 -0.14862 -1.17238 D14 1.09021 -0.00052 0.00000 -0.04753 -0.04857 1.04163 D15 3.13747 -0.00698 0.00000 -0.10383 -0.10469 3.03278 D16 0.09962 -0.00202 0.00000 -0.03982 -0.03986 0.05976 D17 -3.04115 -0.00372 0.00000 -0.06475 -0.06479 -3.10594 D18 3.12740 0.00320 0.00000 0.05719 0.05723 -3.09856 D19 -0.01337 0.00150 0.00000 0.03226 0.03230 0.01893 D20 -0.01331 0.00150 0.00000 0.03221 0.03225 0.01895 D21 -3.04108 -0.00372 0.00000 -0.06480 -0.06484 -3.10591 D22 3.12739 0.00320 0.00000 0.05719 0.05723 -3.09856 D23 0.09963 -0.00202 0.00000 -0.03981 -0.03986 0.05977 D24 1.45678 0.01059 0.00000 0.18616 0.18768 1.64445 D25 -0.63679 -0.00014 0.00000 0.07923 0.07889 -0.55790 D26 -2.72586 0.00854 0.00000 0.14492 0.14368 -2.58218 D27 -1.57448 0.00552 0.00000 0.09199 0.09355 -1.48094 D28 2.61514 -0.00521 0.00000 -0.01495 -0.01524 2.59990 D29 0.52606 0.00348 0.00000 0.05075 0.04955 0.57561 Item Value Threshold Converged? Maximum Force 0.040886 0.000450 NO RMS Force 0.009475 0.000300 NO Maximum Displacement 1.463204 0.001800 NO RMS Displacement 0.404114 0.001200 NO Predicted change in Energy=-2.250566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107761 0.070013 0.005140 2 1 0 -0.088945 0.049108 1.088588 3 1 0 0.917647 -0.016756 -0.335463 4 6 0 -0.615652 1.412549 -0.475823 5 1 0 -0.213980 1.745171 -1.417115 6 6 0 -1.496238 2.169848 0.142857 7 1 0 -1.899976 1.907641 1.099969 8 1 0 -1.835444 3.099622 -0.274926 9 1 0 -4.304032 -1.470670 -0.410804 10 6 0 -3.319532 -1.257220 -0.784018 11 1 0 -3.270681 -0.802975 -1.753084 12 6 0 -2.237873 -1.561784 -0.099218 13 1 0 -2.345961 -2.053293 0.851969 14 6 0 -0.812792 -1.265265 -0.515015 15 1 0 -0.728588 -1.300097 -1.594989 16 1 0 -0.198466 -2.065818 -0.119148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083812 0.000000 3 H 1.083975 1.745132 0.000000 4 C 1.513830 2.140974 2.100862 0.000000 5 H 2.200056 3.028335 2.356892 1.076109 0.000000 6 C 2.521139 2.715220 3.291940 1.315940 2.063504 7 H 2.790620 2.595016 3.701725 2.092301 3.033923 8 H 3.498836 3.770287 4.158724 2.091523 2.401724 9 H 4.489477 4.724919 5.420837 4.682021 5.299323 10 C 3.563676 3.955987 4.437752 3.812298 4.365732 11 H 3.722569 4.350239 4.491089 3.686342 3.993662 12 C 2.685336 2.936622 3.521396 3.408825 4.094990 13 H 3.199232 3.093573 4.025993 4.095004 4.911457 14 C 1.597059 2.196149 2.141363 2.685347 3.199232 15 H 2.196142 3.071006 2.437921 2.936620 3.093561 16 H 2.141366 2.437935 2.343321 3.521405 4.025990 6 7 8 9 10 6 C 0.000000 7 H 1.071363 0.000000 8 H 1.074283 1.820802 0.000000 9 H 4.630725 4.413038 5.196148 0.000000 10 C 3.991026 3.947263 4.630741 1.074286 0.000000 11 H 3.947266 4.167275 4.413062 1.820809 1.071361 12 C 3.812309 3.686344 4.682043 2.091507 1.315939 13 H 4.365751 3.993670 5.299344 2.401685 2.063499 14 C 3.563691 3.722563 4.489510 3.498829 2.521145 15 H 3.955997 4.350233 4.724958 3.770304 2.715236 16 H 4.437760 4.491075 5.420860 4.158718 3.291950 11 12 13 14 15 11 H 0.000000 12 C 2.092308 0.000000 13 H 3.033925 1.076114 0.000000 14 C 2.790652 1.513825 2.200054 0.000000 15 H 2.595065 2.140970 3.028333 1.083811 0.000000 16 H 3.701759 2.100863 2.356896 1.083970 1.745125 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777651 1.096348 -0.181383 2 1 0 0.879276 1.154935 -1.258828 3 1 0 1.149394 2.028971 0.227302 4 6 0 1.665709 -0.003053 0.361159 5 1 0 2.049755 0.163935 1.352438 6 6 0 1.978232 -1.119104 -0.262104 7 1 0 1.656540 -1.320937 -1.263901 8 1 0 2.590474 -1.871986 0.198779 9 1 0 -2.590441 -1.871995 -0.198820 10 6 0 -1.978218 -1.119120 0.262105 11 1 0 -1.656529 -1.320977 1.263895 12 6 0 -1.665712 -0.003057 -0.361146 13 1 0 -2.049773 0.163923 -1.352426 14 6 0 -0.777664 1.096354 0.181376 15 1 0 -0.879280 1.154951 1.258821 16 1 0 -1.149406 2.028972 -0.227308 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2437866 2.2700852 1.7590584 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6459009822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682915315 A.U. after 12 cycles Convg = 0.8394D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002104712 -0.007119305 0.003891008 2 1 -0.001905445 -0.000562551 0.000596200 3 1 0.002369840 -0.001781224 0.002844023 4 6 -0.008875365 -0.008403978 -0.007227498 5 1 -0.001470994 -0.001196992 -0.001566488 6 6 0.002128007 0.001051523 0.001555909 7 1 -0.002557786 -0.002238584 0.000915537 8 1 0.001457928 0.000094242 0.000534926 9 1 0.000744955 -0.001285607 -0.000464180 10 6 0.000359832 -0.002400067 -0.001467402 11 1 0.000524952 0.003339454 -0.000985438 12 6 0.001809605 0.012223855 0.006994810 13 1 0.000117933 0.001931461 0.001517900 14 6 0.005007031 0.005552535 -0.003796506 15 1 -0.000538147 0.001884544 -0.000679760 16 1 0.002932367 -0.001089306 -0.002663040 ------------------------------------------------------------------- Cartesian Forces: Max 0.012223855 RMS 0.003662935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024701879 RMS 0.005917230 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= -2.49D-03 DEPred=-2.25D-02 R= 1.10D-01 Trust test= 1.10D-01 RLast= 5.54D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00685 0.00756 0.01727 0.01805 Eigenvalues --- 0.03175 0.03193 0.03194 0.03197 0.03405 Eigenvalues --- 0.04025 0.05384 0.05569 0.10300 0.10321 Eigenvalues --- 0.13488 0.13503 0.15990 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.21955 0.22000 Eigenvalues --- 0.22115 0.24674 0.31409 0.31740 0.35331 Eigenvalues --- 0.35496 0.35540 0.35547 0.36378 0.36474 Eigenvalues --- 0.36533 0.36728 0.36754 0.37002 0.38225 Eigenvalues --- 0.62797 0.62799 RFO step: Lambda=-2.84451636D-03 EMin= 2.36741959D-03 Quartic linear search produced a step of -0.52436. Iteration 1 RMS(Cart)= 0.23490268 RMS(Int)= 0.00849976 Iteration 2 RMS(Cart)= 0.02056699 RMS(Int)= 0.00071347 Iteration 3 RMS(Cart)= 0.00023067 RMS(Int)= 0.00070546 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00070546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04811 0.00057 -0.00005 0.00084 0.00078 2.04889 R2 2.04842 0.00149 0.00022 0.00176 0.00198 2.05039 R3 2.86072 -0.00452 -0.00761 0.00213 -0.00548 2.85524 R4 3.01800 -0.02119 -0.02502 -0.01035 -0.03538 2.98263 R5 2.03355 0.00045 -0.00008 0.00069 0.00061 2.03416 R6 2.48677 0.00010 0.00061 -0.00067 -0.00007 2.48670 R7 2.02458 0.00233 0.00046 0.00248 0.00294 2.02752 R8 2.03010 -0.00059 -0.00029 -0.00043 -0.00071 2.02939 R9 2.03011 -0.00059 -0.00026 -0.00046 -0.00072 2.02939 R10 2.02458 0.00233 0.00044 0.00250 0.00294 2.02752 R11 2.48676 0.00010 0.00060 -0.00067 -0.00007 2.48670 R12 2.03356 0.00045 -0.00001 0.00060 0.00059 2.03415 R13 2.86071 -0.00452 -0.00760 0.00212 -0.00548 2.85524 R14 2.04811 0.00057 -0.00009 0.00089 0.00079 2.04890 R15 2.04841 0.00149 0.00016 0.00183 0.00199 2.05040 A1 1.87145 -0.00326 0.00672 0.00767 0.01541 1.88686 A2 1.91828 0.00753 0.00606 -0.01449 -0.00621 1.91207 A3 1.89349 0.00667 0.00135 -0.01072 -0.00754 1.88595 A4 1.86349 0.00882 0.03733 -0.00267 0.03312 1.89661 A5 1.82176 0.00634 0.04059 -0.01823 0.02111 1.84287 A6 2.08276 -0.02470 -0.08594 0.03684 -0.04889 2.03388 A7 2.01175 0.00207 0.01170 -0.00989 0.00185 2.01360 A8 2.19629 -0.00467 -0.02327 0.01558 -0.00765 2.18864 A9 2.07503 0.00260 0.00888 -0.00592 0.00301 2.07804 A10 2.13097 -0.00032 -0.00193 0.00121 -0.00075 2.13022 A11 2.12530 -0.00026 0.00222 -0.00305 -0.00087 2.12443 A12 2.02668 0.00060 -0.00017 0.00205 0.00185 2.02853 A13 2.02669 0.00060 -0.00016 0.00204 0.00185 2.02854 A14 2.12527 -0.00026 0.00218 -0.00301 -0.00086 2.12442 A15 2.13099 -0.00032 -0.00191 0.00118 -0.00076 2.13023 A16 2.07502 0.00261 0.00887 -0.00590 0.00302 2.07803 A17 2.19631 -0.00467 -0.02326 0.01555 -0.00766 2.18865 A18 2.01175 0.00207 0.01169 -0.00988 0.00186 2.01360 A19 2.08276 -0.02470 -0.08594 0.03685 -0.04888 2.03388 A20 1.89348 0.00667 0.00135 -0.01072 -0.00754 1.88594 A21 1.82177 0.00634 0.04057 -0.01822 0.02110 1.84287 A22 1.91828 0.00753 0.00606 -0.01449 -0.00621 1.91208 A23 1.86350 0.00882 0.03736 -0.00270 0.03312 1.89662 A24 1.87145 -0.00325 0.00671 0.00769 0.01541 1.88685 D1 2.59990 0.00348 0.00799 -0.08060 -0.07260 2.52730 D2 -0.55788 0.00368 -0.04137 -0.09798 -0.13929 -0.69717 D3 0.57562 -0.00138 -0.02599 -0.08077 -0.10632 0.46930 D4 -2.58216 -0.00118 -0.07534 -0.09815 -0.17301 -2.75518 D5 -1.48091 -0.00096 -0.04906 -0.07822 -0.12779 -1.60870 D6 1.64449 -0.00076 -0.09841 -0.09560 -0.19448 1.45001 D7 1.04165 -0.00033 0.02547 0.15100 0.17698 1.21862 D8 -3.02752 -0.00400 -0.02699 0.15111 0.12362 -2.90390 D9 -1.03638 -0.00179 0.00243 0.14649 0.14816 -0.88821 D10 3.03280 0.00187 0.05492 0.14636 0.20153 -3.04886 D11 -1.03637 -0.00179 0.00246 0.14647 0.14817 -0.88820 D12 0.95478 0.00042 0.03189 0.14185 0.17271 1.12749 D13 -1.17238 0.00333 0.07793 0.15089 0.23035 -0.94204 D14 1.04163 -0.00033 0.02547 0.15101 0.17699 1.21862 D15 3.03278 0.00187 0.05490 0.14639 0.20153 -3.04887 D16 0.05976 -0.00233 0.02090 -0.02075 0.00018 0.05994 D17 -3.10594 -0.00130 0.03397 -0.00987 0.02414 -3.08180 D18 -3.09856 -0.00212 -0.03001 -0.03873 -0.06878 3.11585 D19 0.01893 -0.00109 -0.01694 -0.02784 -0.04482 -0.02589 D20 0.01895 -0.00109 -0.01691 -0.02786 -0.04481 -0.02587 D21 -3.10591 -0.00130 0.03400 -0.00989 0.02415 -3.08176 D22 -3.09856 -0.00212 -0.03001 -0.03873 -0.06878 3.11585 D23 0.05977 -0.00233 0.02090 -0.02075 0.00018 0.05995 D24 1.64445 -0.00076 -0.09841 -0.09560 -0.19448 1.44998 D25 -0.55790 0.00368 -0.04137 -0.09798 -0.13929 -0.69719 D26 -2.58218 -0.00118 -0.07534 -0.09816 -0.17302 -2.75520 D27 -1.48094 -0.00096 -0.04905 -0.07822 -0.12779 -1.60872 D28 2.59990 0.00348 0.00799 -0.08060 -0.07260 2.52730 D29 0.57561 -0.00138 -0.02598 -0.08078 -0.10633 0.46929 Item Value Threshold Converged? Maximum Force 0.024702 0.000450 NO RMS Force 0.005917 0.000300 NO Maximum Displacement 0.800574 0.001800 NO RMS Displacement 0.238701 0.001200 NO Predicted change in Energy=-2.806350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026076 0.033592 -0.046382 2 1 0 0.080538 0.040897 1.032567 3 1 0 0.965925 -0.017390 -0.482963 4 6 0 -0.687890 1.314650 -0.497829 5 1 0 -0.346070 1.702507 -1.441984 6 6 0 -1.682001 1.917390 0.118656 7 1 0 -2.076023 1.558296 1.049757 8 1 0 -2.144771 2.798809 -0.284106 9 1 0 -4.221688 -1.047025 -0.409283 10 6 0 -3.210993 -0.962976 -0.762414 11 1 0 -3.077145 -0.463084 -1.702276 12 6 0 -2.196553 -1.447161 -0.078248 13 1 0 -2.383641 -1.918762 0.871113 14 6 0 -0.740448 -1.312197 -0.458302 15 1 0 -0.632167 -1.435779 -1.530011 16 1 0 -0.179273 -2.101695 0.030625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084228 0.000000 3 H 1.085021 1.756172 0.000000 4 C 1.510931 2.134253 2.123595 0.000000 5 H 2.198949 3.011037 2.366241 1.076431 0.000000 6 C 2.513567 2.731849 3.334191 1.315905 2.065547 7 H 2.780022 2.636958 3.753061 2.093155 3.036826 8 H 3.491677 3.780437 4.200828 2.090672 2.403724 9 H 4.347711 4.666010 5.289320 4.251245 4.862799 10 C 3.413143 3.881223 4.291721 3.409346 3.971700 11 H 3.506807 4.207650 4.246385 3.212409 3.495184 12 C 2.627664 2.938260 3.494183 3.174857 3.899292 13 H 3.195558 3.152540 4.082686 3.899298 4.755597 14 C 1.578339 2.174298 2.142159 2.627670 3.195560 15 H 2.174294 3.042257 2.379504 2.938259 3.152529 16 H 2.142161 2.379515 2.433019 3.494191 4.082689 6 7 8 9 10 6 C 0.000000 7 H 1.072917 0.000000 8 H 1.073906 1.822853 0.000000 9 H 3.939097 3.677006 4.372608 0.000000 10 C 3.377960 3.305894 3.939116 1.073904 0.000000 11 H 3.305885 3.558358 3.677020 1.822854 1.072916 12 C 3.409361 3.212428 4.251273 2.090661 1.315905 13 H 3.971719 3.495207 4.862825 2.403697 2.065538 14 C 3.413156 3.506812 4.347740 3.491669 2.513569 15 H 3.881237 4.207661 4.666047 3.780453 2.731866 16 H 4.291735 4.246390 5.289346 4.200829 3.334204 11 12 13 14 15 11 H 0.000000 12 C 2.093160 0.000000 13 H 3.036820 1.076427 0.000000 14 C 2.780039 1.510926 2.198942 0.000000 15 H 2.636992 2.134256 3.011034 1.084232 0.000000 16 H 3.753086 2.123603 2.366246 1.085023 1.756172 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776042 1.178285 -0.143286 2 1 0 0.920687 1.300502 -1.210849 3 1 0 1.164167 2.061674 0.352952 4 6 0 1.551152 -0.026305 0.337419 5 1 0 1.976081 0.061709 1.322504 6 6 0 1.660969 -1.168695 -0.306390 7 1 0 1.235571 -1.316670 -1.280192 8 1 0 2.183268 -2.006751 0.115676 9 1 0 -2.183214 -2.006779 -0.115703 10 6 0 -1.660945 -1.168719 0.306390 11 1 0 -1.235537 -1.316704 1.280185 12 6 0 -1.551158 -0.026321 -0.337410 13 1 0 -1.976100 0.061683 -1.322485 14 6 0 -0.776064 1.178281 0.143281 15 1 0 -0.920701 1.300508 1.210848 16 1 0 -1.164195 2.061670 -0.352957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8019379 2.8241795 1.9965231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6505126364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684135114 A.U. after 12 cycles Convg = 0.5666D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002463364 -0.001705964 0.006444729 2 1 0.000195780 -0.000137583 0.000245180 3 1 0.001200004 0.000276523 0.003629143 4 6 -0.005540493 -0.007215453 -0.009377385 5 1 0.000453709 0.000952715 0.000275831 6 6 0.002104851 0.001773083 0.002510738 7 1 -0.000233039 -0.000438867 0.000264121 8 1 0.000817444 0.000361599 0.000341663 9 1 0.000159455 -0.000891897 -0.000310081 10 6 -0.000202623 -0.002800673 -0.002445367 11 1 0.000253867 0.000427581 -0.000263561 12 6 0.002523026 0.008848227 0.009274660 13 1 -0.000535003 -0.000910080 -0.000275585 14 6 0.000422014 0.002812381 -0.006517856 15 1 0.000233717 -0.000095343 -0.000228331 16 1 0.000610657 -0.001256249 -0.003567900 ------------------------------------------------------------------- Cartesian Forces: Max 0.009377385 RMS 0.003242442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007923362 RMS 0.002072611 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 1 2 3 DE= -1.22D-03 DEPred=-2.81D-03 R= 4.35D-01 Trust test= 4.35D-01 RLast= 7.42D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00449 0.00685 0.01738 0.01845 Eigenvalues --- 0.03181 0.03193 0.03193 0.03249 0.03733 Eigenvalues --- 0.04137 0.05430 0.05576 0.09829 0.09975 Eigenvalues --- 0.13193 0.13216 0.15969 0.15974 0.15990 Eigenvalues --- 0.16000 0.16000 0.16002 0.21406 0.22009 Eigenvalues --- 0.22091 0.22413 0.28483 0.31740 0.32041 Eigenvalues --- 0.35496 0.35542 0.35548 0.35664 0.36469 Eigenvalues --- 0.36478 0.36727 0.36732 0.37002 0.37126 Eigenvalues --- 0.62798 0.62799 RFO step: Lambda=-4.99522558D-03 EMin= 2.48060270D-03 Quartic linear search produced a step of -0.31170. Iteration 1 RMS(Cart)= 0.09300581 RMS(Int)= 0.00391232 Iteration 2 RMS(Cart)= 0.01246420 RMS(Int)= 0.00042761 Iteration 3 RMS(Cart)= 0.00006608 RMS(Int)= 0.00042654 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04889 0.00026 -0.00024 0.00066 0.00042 2.04931 R2 2.05039 -0.00038 -0.00062 -0.00023 -0.00085 2.04955 R3 2.85524 -0.00103 0.00171 -0.00674 -0.00503 2.85021 R4 2.98263 -0.00567 0.01103 -0.03331 -0.02228 2.96035 R5 2.03416 0.00025 -0.00019 0.00057 0.00038 2.03454 R6 2.48670 0.00021 0.00002 0.00050 0.00052 2.48722 R7 2.02752 0.00046 -0.00091 0.00170 0.00079 2.02831 R8 2.02939 -0.00018 0.00022 -0.00063 -0.00041 2.02898 R9 2.02939 -0.00018 0.00022 -0.00061 -0.00039 2.02900 R10 2.02752 0.00046 -0.00092 0.00170 0.00078 2.02830 R11 2.48670 0.00021 0.00002 0.00050 0.00052 2.48722 R12 2.03415 0.00025 -0.00018 0.00060 0.00042 2.03457 R13 2.85524 -0.00103 0.00171 -0.00673 -0.00503 2.85021 R14 2.04890 0.00026 -0.00025 0.00064 0.00039 2.04929 R15 2.05040 -0.00038 -0.00062 -0.00025 -0.00087 2.04952 A1 1.88686 -0.00215 -0.00480 -0.01110 -0.01612 1.87074 A2 1.91207 0.00316 0.00194 0.02424 0.02682 1.93889 A3 1.88595 0.00271 0.00235 0.01811 0.02106 1.90702 A4 1.89661 0.00175 -0.01032 0.01746 0.00689 1.90351 A5 1.84287 0.00260 -0.00658 0.02046 0.01351 1.85639 A6 2.03388 -0.00792 0.01524 -0.06716 -0.05162 1.98226 A7 2.01360 0.00138 -0.00058 0.01205 0.01022 2.02382 A8 2.18864 -0.00177 0.00238 -0.01506 -0.01393 2.17471 A9 2.07804 0.00055 -0.00094 0.00864 0.00645 2.08449 A10 2.13022 -0.00008 0.00023 -0.00124 -0.00100 2.12922 A11 2.12443 -0.00019 0.00027 -0.00025 0.00002 2.12445 A12 2.02853 0.00027 -0.00058 0.00148 0.00090 2.02944 A13 2.02854 0.00027 -0.00058 0.00148 0.00091 2.02944 A14 2.12442 -0.00019 0.00027 -0.00025 0.00002 2.12443 A15 2.13023 -0.00008 0.00024 -0.00124 -0.00100 2.12923 A16 2.07803 0.00055 -0.00094 0.00864 0.00645 2.08448 A17 2.18865 -0.00177 0.00239 -0.01506 -0.01393 2.17473 A18 2.01360 0.00138 -0.00058 0.01205 0.01022 2.02382 A19 2.03388 -0.00792 0.01524 -0.06716 -0.05161 1.98226 A20 1.88594 0.00271 0.00235 0.01812 0.02107 1.90701 A21 1.84287 0.00260 -0.00658 0.02045 0.01351 1.85638 A22 1.91208 0.00316 0.00193 0.02424 0.02682 1.93890 A23 1.89662 0.00175 -0.01032 0.01746 0.00689 1.90352 A24 1.88685 -0.00215 -0.00480 -0.01110 -0.01612 1.87074 D1 2.52730 -0.00012 0.02263 0.05111 0.07390 2.60120 D2 -0.69717 0.00219 0.04342 0.13222 0.17584 -0.52133 D3 0.46930 -0.00035 0.03314 0.04051 0.07371 0.54301 D4 -2.75518 0.00197 0.05393 0.12163 0.17566 -2.57952 D5 -1.60870 0.00020 0.03983 0.04525 0.08481 -1.52390 D6 1.45001 0.00252 0.06062 0.12637 0.18675 1.63676 D7 1.21862 -0.00132 -0.05516 -0.10698 -0.16217 1.05646 D8 -2.90390 -0.00064 -0.03853 -0.10862 -0.14747 -3.05137 D9 -0.88821 -0.00058 -0.04618 -0.10286 -0.14918 -1.03739 D10 -3.04886 -0.00125 -0.06282 -0.10122 -0.16389 3.07044 D11 -0.88820 -0.00058 -0.04619 -0.10286 -0.14918 -1.03738 D12 1.12749 -0.00051 -0.05384 -0.09711 -0.15090 0.97659 D13 -0.94204 -0.00199 -0.07180 -0.10533 -0.17687 -1.11891 D14 1.21862 -0.00132 -0.05517 -0.10697 -0.16217 1.05646 D15 -3.04887 -0.00125 -0.06282 -0.10121 -0.16388 3.07043 D16 0.05994 -0.00145 -0.00006 -0.05443 -0.05445 0.00550 D17 -3.08180 -0.00200 -0.00753 -0.06063 -0.06811 3.13327 D18 3.11585 0.00098 0.02144 0.02952 0.05092 -3.11642 D19 -0.02589 0.00043 0.01397 0.02332 0.03725 0.01136 D20 -0.02587 0.00042 0.01397 0.02330 0.03723 0.01136 D21 -3.08176 -0.00200 -0.00753 -0.06066 -0.06814 3.13328 D22 3.11585 0.00098 0.02144 0.02953 0.05092 -3.11641 D23 0.05995 -0.00145 -0.00006 -0.05443 -0.05445 0.00550 D24 1.44998 0.00252 0.06062 0.12638 0.18677 1.63675 D25 -0.69719 0.00219 0.04342 0.13223 0.17585 -0.52134 D26 -2.75520 0.00197 0.05393 0.12164 0.17566 -2.57954 D27 -1.60872 0.00020 0.03983 0.04526 0.08481 -1.52391 D28 2.52730 -0.00012 0.02263 0.05110 0.07389 2.60119 D29 0.46929 -0.00035 0.03314 0.04051 0.07371 0.54299 Item Value Threshold Converged? Maximum Force 0.007923 0.000450 NO RMS Force 0.002073 0.000300 NO Maximum Displacement 0.302228 0.001800 NO RMS Displacement 0.100510 0.001200 NO Predicted change in Energy=-4.175395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062980 0.027008 0.007930 2 1 0 -0.052414 0.017028 1.092281 3 1 0 0.968850 -0.018714 -0.323031 4 6 0 -0.693071 1.292801 -0.517064 5 1 0 -0.318641 1.648946 -1.461573 6 6 0 -1.630295 1.975271 0.105975 7 1 0 -2.016937 1.670400 1.059707 8 1 0 -2.041821 2.876558 -0.307717 9 1 0 -4.231789 -1.175043 -0.382549 10 6 0 -3.231860 -1.037544 -0.748696 11 1 0 -3.138166 -0.574154 -1.712297 12 6 0 -2.182112 -1.430312 -0.058700 13 1 0 -2.324900 -1.911827 0.893625 14 6 0 -0.752248 -1.279248 -0.514260 15 1 0 -0.681641 -1.313192 -1.595866 16 1 0 -0.168250 -2.107905 -0.128843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084449 0.000000 3 H 1.084573 1.745671 0.000000 4 C 1.508266 2.151286 2.125959 0.000000 5 H 2.203516 3.042401 2.394786 1.076630 0.000000 6 C 2.502363 2.701338 3.303873 1.316180 2.069814 7 H 2.761326 2.567889 3.698648 2.093181 3.039987 8 H 3.483587 3.754284 4.176958 2.090750 2.409931 9 H 4.356187 4.589480 5.327972 4.316350 4.944890 10 C 3.427470 3.822328 4.343405 3.453927 4.026446 11 H 3.574541 4.211533 4.371058 3.300393 3.599272 12 C 2.572730 2.820490 3.462808 3.137306 3.862953 13 H 3.108025 2.987329 3.989100 3.862972 4.717111 14 C 1.566550 2.179696 2.141890 2.572732 3.108012 15 H 2.179687 3.064563 2.453549 2.820487 2.987317 16 H 2.141878 2.453548 2.386509 3.462796 3.989074 6 7 8 9 10 6 C 0.000000 7 H 1.073333 0.000000 8 H 1.073691 1.823535 0.000000 9 H 4.114718 3.883583 4.606195 0.000000 10 C 3.517461 3.475532 4.114711 1.073698 0.000000 11 H 3.475537 3.738875 3.883585 1.823543 1.073329 12 C 3.453928 3.300384 4.316343 2.090745 1.316180 13 H 4.026462 3.599274 4.944895 2.409916 2.069822 14 C 3.427471 3.574526 4.356189 3.483592 2.502370 15 H 3.822329 4.211521 4.589491 3.754301 2.701351 16 H 4.343391 4.371028 5.327958 4.176954 3.303876 11 12 13 14 15 11 H 0.000000 12 C 2.093185 0.000000 13 H 3.040000 1.076647 0.000000 14 C 2.761350 1.508266 2.203527 0.000000 15 H 2.567927 2.151281 3.042406 1.084440 0.000000 16 H 3.698664 2.125957 2.394792 1.084561 1.745651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758639 1.151642 0.194911 2 1 0 -0.850682 1.197804 1.274460 3 1 0 -1.176062 2.070667 -0.201889 4 6 0 -1.525462 -0.019987 -0.365568 5 1 0 -1.931087 0.111767 -1.354123 6 6 0 -1.737090 -1.150104 0.275041 7 1 0 -1.371500 -1.316711 1.270345 8 1 0 -2.297080 -1.952891 -0.166268 9 1 0 2.297094 -1.952879 0.166291 10 6 0 1.737092 -1.150102 -0.275042 11 1 0 1.371509 -1.316727 -1.270342 12 6 0 1.525462 -0.019981 0.365560 13 1 0 1.931103 0.111775 1.354127 14 6 0 0.758635 1.151649 -0.194909 15 1 0 0.850674 1.197823 -1.274448 16 1 0 1.176041 2.070667 0.201890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9248655 2.7381916 1.9849701 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7001263129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688145886 A.U. after 12 cycles Convg = 0.9412D-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 0.000131227 -0.003550039 -0.001725190 2 1 -0.002719176 0.000518154 -0.000343194 3 1 0.001480538 0.001242982 0.001360274 4 6 0.001272890 0.001169285 0.001819733 5 1 -0.001554958 -0.001665093 -0.001003059 6 6 0.001503495 0.001825502 0.000021951 7 1 -0.000341397 -0.000569863 -0.000064025 8 1 -0.000486233 -0.000302285 -0.000281365 9 1 -0.000022843 0.000581480 0.000260740 10 6 -0.000710245 -0.002260358 0.000010585 11 1 0.000287530 0.000600539 0.000060373 12 6 -0.000189505 -0.001761893 -0.001772610 13 1 0.000493868 0.002245783 0.000956885 14 6 0.002947521 0.001889353 0.001831142 15 1 -0.001935207 0.002000567 0.000179747 16 1 -0.000157504 -0.001964112 -0.001311987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003550039 RMS 0.001413122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001739397 RMS 0.000755477 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 1 2 3 4 DE= -4.01D-03 DEPred=-4.18D-03 R= 9.61D-01 SS= 1.41D+00 RLast= 6.99D-01 DXNew= 5.0454D-01 2.0982D+00 Trust test= 9.61D-01 RLast= 6.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00420 0.00685 0.01727 0.02201 Eigenvalues --- 0.03180 0.03193 0.03193 0.03311 0.03956 Eigenvalues --- 0.04477 0.05471 0.05618 0.09413 0.09666 Eigenvalues --- 0.12930 0.13001 0.15972 0.15989 0.15998 Eigenvalues --- 0.16000 0.16000 0.16068 0.21665 0.21990 Eigenvalues --- 0.22000 0.23645 0.26688 0.31740 0.31944 Eigenvalues --- 0.35496 0.35546 0.35568 0.35678 0.36473 Eigenvalues --- 0.36488 0.36727 0.36732 0.37001 0.37024 Eigenvalues --- 0.62799 0.62804 RFO step: Lambda=-2.70741314D-03 EMin= 2.28745464D-03 Quartic linear search produced a step of 0.41051. Iteration 1 RMS(Cart)= 0.10792973 RMS(Int)= 0.00525061 Iteration 2 RMS(Cart)= 0.00946479 RMS(Int)= 0.00026130 Iteration 3 RMS(Cart)= 0.00003388 RMS(Int)= 0.00026033 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04931 -0.00037 0.00017 -0.00167 -0.00150 2.04781 R2 2.04955 0.00094 -0.00035 0.00325 0.00291 2.05245 R3 2.85021 0.00005 -0.00207 -0.00101 -0.00307 2.84714 R4 2.96035 -0.00150 -0.00915 -0.00184 -0.01098 2.94937 R5 2.03454 -0.00021 0.00015 -0.00110 -0.00095 2.03359 R6 2.48722 -0.00014 0.00021 -0.00010 0.00012 2.48734 R7 2.02831 0.00023 0.00032 -0.00016 0.00016 2.02847 R8 2.02898 0.00004 -0.00017 0.00034 0.00017 2.02915 R9 2.02900 0.00004 -0.00016 0.00034 0.00018 2.02917 R10 2.02830 0.00023 0.00032 -0.00016 0.00016 2.02846 R11 2.48722 -0.00014 0.00021 -0.00010 0.00012 2.48734 R12 2.03457 -0.00022 0.00017 -0.00111 -0.00094 2.03363 R13 2.85021 0.00005 -0.00206 -0.00101 -0.00307 2.84714 R14 2.04929 -0.00037 0.00016 -0.00167 -0.00150 2.04779 R15 2.04952 0.00095 -0.00036 0.00325 0.00290 2.05242 A1 1.87074 0.00016 -0.00662 0.00842 0.00154 1.87228 A2 1.93889 -0.00022 0.01101 -0.01044 0.00042 1.93932 A3 1.90702 -0.00007 0.00865 -0.00513 0.00326 1.91027 A4 1.90351 -0.00070 0.00283 0.00284 0.00598 1.90948 A5 1.85639 0.00136 0.00555 0.02374 0.02925 1.88564 A6 1.98226 -0.00043 -0.02119 -0.01645 -0.03761 1.94465 A7 2.02382 -0.00099 0.00420 -0.00326 0.00016 2.02399 A8 2.17471 0.00129 -0.00572 0.00162 -0.00488 2.16984 A9 2.08449 -0.00028 0.00265 0.00289 0.00476 2.08925 A10 2.12922 -0.00035 -0.00041 -0.00273 -0.00330 2.12592 A11 2.12445 0.00022 0.00001 0.00328 0.00313 2.12758 A12 2.02944 0.00014 0.00037 -0.00011 0.00010 2.02953 A13 2.02944 0.00014 0.00037 -0.00011 0.00010 2.02954 A14 2.12443 0.00022 0.00001 0.00327 0.00312 2.12755 A15 2.12923 -0.00035 -0.00041 -0.00273 -0.00330 2.12593 A16 2.08448 -0.00028 0.00265 0.00289 0.00476 2.08924 A17 2.17473 0.00128 -0.00572 0.00162 -0.00487 2.16985 A18 2.02382 -0.00099 0.00419 -0.00326 0.00016 2.02398 A19 1.98226 -0.00043 -0.02119 -0.01646 -0.03762 1.94464 A20 1.90701 -0.00007 0.00865 -0.00513 0.00326 1.91027 A21 1.85638 0.00136 0.00555 0.02375 0.02926 1.88564 A22 1.93890 -0.00022 0.01101 -0.01044 0.00042 1.93932 A23 1.90352 -0.00070 0.00283 0.00284 0.00598 1.90949 A24 1.87074 0.00016 -0.00662 0.00843 0.00154 1.87228 D1 2.60120 0.00132 0.03034 0.15926 0.18953 2.79073 D2 -0.52133 0.00056 0.07218 0.08224 0.15442 -0.36691 D3 0.54301 0.00170 0.03026 0.15339 0.18366 0.72667 D4 -2.57952 0.00093 0.07211 0.07637 0.14855 -2.43097 D5 -1.52390 0.00073 0.03482 0.13190 0.16667 -1.35722 D6 1.63676 -0.00003 0.07666 0.05488 0.13157 1.76832 D7 1.05646 -0.00108 -0.06657 -0.12545 -0.19219 0.86426 D8 -3.05137 -0.00174 -0.06054 -0.15505 -0.21568 3.01614 D9 -1.03739 -0.00087 -0.06124 -0.13524 -0.19635 -1.23374 D10 3.07044 -0.00021 -0.06728 -0.10564 -0.17286 2.89758 D11 -1.03738 -0.00087 -0.06124 -0.13524 -0.19636 -1.23374 D12 0.97659 -0.00001 -0.06194 -0.11543 -0.17702 0.79957 D13 -1.11891 -0.00042 -0.07261 -0.09585 -0.16871 -1.28761 D14 1.05646 -0.00108 -0.06657 -0.12545 -0.19220 0.86426 D15 3.07043 -0.00021 -0.06727 -0.10564 -0.17287 2.89757 D16 0.00550 -0.00011 -0.02235 0.03085 0.00855 0.01405 D17 3.13327 0.00094 -0.02796 0.06988 0.04196 -3.10795 D18 -3.11642 -0.00089 0.02090 -0.04860 -0.02774 3.13903 D19 0.01136 0.00016 0.01529 -0.00957 0.00567 0.01703 D20 0.01136 0.00016 0.01528 -0.00956 0.00568 0.01704 D21 3.13328 0.00094 -0.02797 0.06990 0.04197 -3.10794 D22 -3.11641 -0.00089 0.02091 -0.04862 -0.02775 3.13902 D23 0.00550 -0.00011 -0.02235 0.03085 0.00854 0.01405 D24 1.63675 -0.00003 0.07667 0.05487 0.13157 1.76831 D25 -0.52134 0.00056 0.07219 0.08224 0.15443 -0.36691 D26 -2.57954 0.00093 0.07211 0.07637 0.14855 -2.43099 D27 -1.52391 0.00073 0.03482 0.13191 0.16668 -1.35723 D28 2.60119 0.00132 0.03033 0.15927 0.18954 2.79073 D29 0.54299 0.00170 0.03026 0.15340 0.18367 0.72666 Item Value Threshold Converged? Maximum Force 0.001739 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.359008 0.001800 NO RMS Displacement 0.111062 0.001200 NO Predicted change in Energy=-2.400414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097840 0.015103 0.066814 2 1 0 -0.225215 -0.018632 1.142429 3 1 0 0.968944 -0.025676 -0.133052 4 6 0 -0.666472 1.286656 -0.507447 5 1 0 -0.303018 1.568029 -1.480475 6 6 0 -1.567540 2.034527 0.093603 7 1 0 -1.954972 1.784412 1.062916 8 1 0 -1.968885 2.918469 -0.365284 9 1 0 -4.230046 -1.257363 -0.322458 10 6 0 -3.247827 -1.122123 -0.734752 11 1 0 -3.199555 -0.688483 -1.715489 12 6 0 -2.161959 -1.449466 -0.066747 13 1 0 -2.249682 -1.880061 0.915595 14 6 0 -0.758242 -1.245237 -0.574524 15 1 0 -0.743487 -1.150558 -1.653922 16 1 0 -0.152480 -2.109525 -0.318286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083656 0.000000 3 H 1.086111 1.747260 0.000000 4 C 1.506640 2.149553 2.130018 0.000000 5 H 2.201767 3.066459 2.444040 1.076129 0.000000 6 C 2.497761 2.667833 3.275601 1.316242 2.072283 7 H 2.751657 2.499870 3.640885 2.091418 3.040495 8 H 3.480955 3.733651 4.165665 2.092678 2.417117 9 H 4.341178 4.440610 5.346253 4.382386 4.974474 10 C 3.443575 3.725276 4.398340 3.537976 4.057699 11 H 3.645858 4.178887 4.507750 3.431771 3.679267 12 C 2.534441 2.694508 3.440077 3.149137 3.815700 13 H 2.990402 2.759500 3.859788 3.815718 4.628173 14 C 1.560738 2.176374 2.159953 2.534444 2.990392 15 H 2.176364 3.060954 2.551632 2.694504 2.759496 16 H 2.159938 2.551629 2.373674 3.440061 3.859761 6 7 8 9 10 6 C 0.000000 7 H 1.073419 0.000000 8 H 1.073782 1.823741 0.000000 9 H 4.254242 4.043219 4.748921 0.000000 10 C 3.670691 3.653906 4.254242 1.073792 0.000000 11 H 3.653912 3.922210 4.043229 1.823751 1.073415 12 C 3.537973 3.431756 4.382380 2.092671 1.316242 13 H 4.057707 3.679256 4.974474 2.417099 2.072295 14 C 3.443575 3.645840 4.341185 3.480964 2.497772 15 H 3.725275 4.178870 4.440627 3.733670 2.667846 16 H 4.398319 4.507709 5.346238 4.165662 3.275604 11 12 13 14 15 11 H 0.000000 12 C 2.091423 0.000000 13 H 3.040513 1.076152 0.000000 14 C 2.751688 1.506642 2.201783 0.000000 15 H 2.499915 2.149543 3.066467 1.083643 0.000000 16 H 3.640907 2.130014 2.444049 1.086093 1.747235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739259 1.121890 0.249953 2 1 0 -0.754457 1.057830 1.331608 3 1 0 -1.186626 2.073175 -0.023096 4 6 0 -1.530154 0.000089 -0.371347 5 1 0 -1.853269 0.156919 -1.385771 6 6 0 -1.819828 -1.130007 0.238132 7 1 0 -1.512458 -1.322896 1.248353 8 1 0 -2.360968 -1.916933 -0.252708 9 1 0 2.360978 -1.916918 0.252739 10 6 0 1.819834 -1.130003 -0.238135 11 1 0 1.512473 -1.322914 -1.248350 12 6 0 1.530154 0.000095 0.371337 13 1 0 1.853276 0.156924 1.385782 14 6 0 0.739253 1.121901 -0.249951 15 1 0 0.754451 1.057852 -1.331593 16 1 0 1.186599 2.073175 0.023102 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0720659 2.6262675 1.9565197 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4565056540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690310801 A.U. after 11 cycles Convg = 0.3238D-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 0.002729928 -0.001942709 -0.002957244 2 1 -0.001618024 0.000608378 -0.000012784 3 1 0.000064377 0.000494444 0.000244407 4 6 -0.000799722 0.001705128 0.003735641 5 1 -0.000418245 -0.001071743 -0.000697789 6 6 -0.000294601 0.000548484 -0.001656582 7 1 0.000116725 -0.000027208 0.000424592 8 1 0.000559868 0.000273178 0.000255810 9 1 0.000096028 -0.000623585 -0.000238804 10 6 -0.000712680 -0.000009485 0.001631024 11 1 0.000109128 -0.000093755 -0.000419809 12 6 -0.001666853 -0.000377053 -0.003803371 13 1 0.000633424 0.000962601 0.000690043 14 6 0.002953116 -0.001126888 0.003153910 15 1 -0.001392442 0.001021843 -0.000098070 16 1 -0.000360028 -0.000341630 -0.000250974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803371 RMS 0.001389031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002507011 RMS 0.000831314 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= -2.16D-03 DEPred=-2.40D-03 R= 9.02D-01 SS= 1.41D+00 RLast= 8.05D-01 DXNew= 8.4853D-01 2.4161D+00 Trust test= 9.02D-01 RLast= 8.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.00299 0.00394 0.00685 0.01730 0.02216 Eigenvalues --- 0.03174 0.03193 0.03194 0.03595 0.04180 Eigenvalues --- 0.04531 0.05469 0.05565 0.09113 0.09250 Eigenvalues --- 0.12701 0.12902 0.15972 0.15975 0.15999 Eigenvalues --- 0.16000 0.16000 0.16074 0.21469 0.21942 Eigenvalues --- 0.22000 0.23935 0.27201 0.31740 0.32039 Eigenvalues --- 0.35496 0.35546 0.35568 0.35636 0.36473 Eigenvalues --- 0.36492 0.36727 0.36733 0.37001 0.37019 Eigenvalues --- 0.62799 0.62803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.47714711D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36109 -0.36109 Iteration 1 RMS(Cart)= 0.11192265 RMS(Int)= 0.00410794 Iteration 2 RMS(Cart)= 0.00576545 RMS(Int)= 0.00010468 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00010407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010407 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04781 0.00016 -0.00054 0.00062 0.00008 2.04789 R2 2.05245 0.00000 0.00105 -0.00073 0.00032 2.05277 R3 2.84714 0.00073 -0.00111 0.00234 0.00123 2.84837 R4 2.94937 0.00035 -0.00397 0.00359 -0.00037 2.94899 R5 2.03359 0.00021 -0.00034 0.00074 0.00040 2.03399 R6 2.48734 -0.00026 0.00004 -0.00036 -0.00032 2.48701 R7 2.02847 0.00035 0.00006 0.00074 0.00079 2.02926 R8 2.02915 -0.00009 0.00006 -0.00030 -0.00024 2.02892 R9 2.02917 -0.00010 0.00006 -0.00031 -0.00025 2.02892 R10 2.02846 0.00035 0.00006 0.00074 0.00080 2.02926 R11 2.48734 -0.00026 0.00004 -0.00036 -0.00032 2.48701 R12 2.03363 0.00019 -0.00034 0.00070 0.00037 2.03400 R13 2.84714 0.00073 -0.00111 0.00234 0.00123 2.84837 R14 2.04779 0.00017 -0.00054 0.00064 0.00010 2.04789 R15 2.05242 0.00001 0.00105 -0.00070 0.00035 2.05276 A1 1.87228 0.00068 0.00055 0.00459 0.00506 1.87734 A2 1.93932 -0.00149 0.00015 -0.01490 -0.01493 1.92438 A3 1.91027 -0.00045 0.00118 -0.00193 -0.00109 1.90919 A4 1.90948 -0.00070 0.00216 0.00246 0.00479 1.91428 A5 1.88564 -0.00043 0.01056 0.00689 0.01746 1.90310 A6 1.94465 0.00236 -0.01358 0.00356 -0.01011 1.93454 A7 2.02399 -0.00190 0.00006 -0.01000 -0.01001 2.01398 A8 2.16984 0.00251 -0.00176 0.01050 0.00868 2.17851 A9 2.08925 -0.00061 0.00172 -0.00042 0.00123 2.09048 A10 2.12592 -0.00008 -0.00119 -0.00043 -0.00179 2.12413 A11 2.12758 -0.00003 0.00113 0.00041 0.00137 2.12895 A12 2.02953 0.00012 0.00003 0.00066 0.00053 2.03006 A13 2.02954 0.00012 0.00004 0.00066 0.00053 2.03007 A14 2.12755 -0.00002 0.00113 0.00043 0.00139 2.12894 A15 2.12593 -0.00008 -0.00119 -0.00044 -0.00179 2.12414 A16 2.08924 -0.00061 0.00172 -0.00041 0.00124 2.09048 A17 2.16985 0.00250 -0.00176 0.01050 0.00867 2.17852 A18 2.02398 -0.00190 0.00006 -0.00999 -0.01000 2.01398 A19 1.94464 0.00236 -0.01358 0.00356 -0.01011 1.93453 A20 1.91027 -0.00045 0.00118 -0.00193 -0.00109 1.90919 A21 1.88564 -0.00043 0.01056 0.00689 0.01747 1.90310 A22 1.93932 -0.00149 0.00015 -0.01490 -0.01493 1.92438 A23 1.90949 -0.00070 0.00216 0.00245 0.00478 1.91428 A24 1.87228 0.00068 0.00056 0.00459 0.00506 1.87734 D1 2.79073 0.00038 0.06844 0.08959 0.15790 2.94863 D2 -0.36691 0.00030 0.05576 0.09611 0.15178 -0.21513 D3 0.72667 0.00088 0.06632 0.09144 0.15777 0.88443 D4 -2.43097 0.00080 0.05364 0.09797 0.15164 -2.27933 D5 -1.35722 0.00040 0.06018 0.07906 0.13931 -1.21791 D6 1.76832 0.00032 0.04751 0.08558 0.13319 1.90151 D7 0.86426 -0.00009 -0.06940 0.02164 -0.04784 0.81643 D8 3.01614 -0.00070 -0.07788 0.00377 -0.07414 2.94199 D9 -1.23374 -0.00037 -0.07090 0.01203 -0.05880 -1.29254 D10 2.89758 0.00023 -0.06242 0.02990 -0.03251 2.86507 D11 -1.23374 -0.00037 -0.07090 0.01202 -0.05881 -1.29255 D12 0.79957 -0.00005 -0.06392 0.02029 -0.04347 0.75610 D13 -1.28761 0.00051 -0.06092 0.03952 -0.02153 -1.30914 D14 0.86426 -0.00009 -0.06940 0.02164 -0.04784 0.81642 D15 2.89757 0.00023 -0.06242 0.02991 -0.03250 2.86507 D16 0.01405 0.00026 0.00309 0.01377 0.01688 0.03092 D17 -3.10795 -0.00052 0.01515 -0.02755 -0.01237 -3.12032 D18 3.13903 0.00017 -0.01002 0.02045 0.01041 -3.13375 D19 0.01703 -0.00062 0.00205 -0.02087 -0.01884 -0.00181 D20 0.01704 -0.00062 0.00205 -0.02088 -0.01885 -0.00181 D21 -3.10794 -0.00052 0.01515 -0.02756 -0.01239 -3.12033 D22 3.13902 0.00017 -0.01002 0.02046 0.01042 -3.13374 D23 0.01405 0.00026 0.00308 0.01378 0.01688 0.03093 D24 1.76831 0.00032 0.04751 0.08559 0.13320 1.90151 D25 -0.36691 0.00030 0.05576 0.09612 0.15179 -0.21513 D26 -2.43099 0.00080 0.05364 0.09798 0.15166 -2.27933 D27 -1.35723 0.00040 0.06019 0.07906 0.13932 -1.21791 D28 2.79073 0.00038 0.06844 0.08959 0.15791 2.94864 D29 0.72666 0.00088 0.06632 0.09145 0.15777 0.88443 Item Value Threshold Converged? Maximum Force 0.002507 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.430278 0.001800 NO RMS Displacement 0.111433 0.001200 NO Predicted change in Energy=-5.625841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118774 0.017530 0.082837 2 1 0 -0.291212 -0.020439 1.152054 3 1 0 0.955174 -0.013965 -0.077317 4 6 0 -0.680449 1.292931 -0.491447 5 1 0 -0.396042 1.506196 -1.507389 6 6 0 -1.486653 2.113730 0.147590 7 1 0 -1.784618 1.934867 1.163639 8 1 0 -1.875638 3.002091 -0.313112 9 1 0 -4.246389 -1.382597 -0.372047 10 6 0 -3.267124 -1.234654 -0.786654 11 1 0 -3.227188 -0.916177 -1.811400 12 6 0 -2.173998 -1.441659 -0.083612 13 1 0 -2.250115 -1.767637 0.939356 14 6 0 -0.770863 -1.229506 -0.591678 15 1 0 -0.777497 -1.094634 -1.666927 16 1 0 -0.166890 -2.106004 -0.374971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083698 0.000000 3 H 1.086281 1.750678 0.000000 4 C 1.507291 2.139519 2.134184 0.000000 5 H 2.195865 3.068263 2.486318 1.076339 0.000000 6 C 2.503865 2.644372 3.246565 1.316072 2.073037 7 H 2.760316 2.460409 3.583905 2.090594 3.040771 8 H 3.485821 3.713866 4.143149 2.093205 2.419339 9 H 4.382292 4.452167 5.386676 4.459668 4.945635 10 C 3.498012 3.753527 4.452083 3.628598 4.034208 11 H 3.757949 4.266657 4.616620 3.620540 3.738409 12 C 2.526041 2.663010 3.439487 3.142451 3.725334 13 H 2.909134 2.633485 3.792475 3.725336 4.487998 14 C 1.560541 2.175433 2.172858 2.526046 2.909137 15 H 2.175431 3.055655 2.587828 2.663013 2.633491 16 H 2.172855 2.587826 2.392541 3.439487 3.792475 6 7 8 9 10 6 C 0.000000 7 H 1.073839 0.000000 8 H 1.073658 1.824293 0.000000 9 H 4.484470 4.407291 4.984920 0.000000 10 C 3.905709 4.005912 4.484471 1.073660 0.000000 11 H 4.005925 4.365812 4.407309 1.824297 1.073838 12 C 3.628593 3.620522 4.459663 2.093200 1.316071 13 H 4.034201 3.738385 4.945625 2.419327 2.073038 14 C 3.498013 3.757937 4.382298 3.485823 2.503870 15 H 3.753528 4.266646 4.452177 3.713873 2.644377 16 H 4.452078 4.616601 5.386676 4.143144 3.246566 11 12 13 14 15 11 H 0.000000 12 C 2.090596 0.000000 13 H 3.040775 1.076345 0.000000 14 C 2.760332 1.507292 2.195868 0.000000 15 H 2.460428 2.139516 3.068264 1.083695 0.000000 16 H 3.583915 2.134181 2.486318 1.086276 1.750674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741236 1.102557 0.243706 2 1 0 -0.765299 1.000706 1.322339 3 1 0 -1.196260 2.056902 -0.005666 4 6 0 -1.518526 -0.014955 -0.403531 5 1 0 -1.707005 0.103515 -1.456596 6 6 0 -1.940591 -1.095225 0.218499 7 1 0 -1.775838 -1.241977 1.269428 8 1 0 -2.475214 -1.873440 -0.292678 9 1 0 2.475217 -1.873432 0.292691 10 6 0 1.940594 -1.095223 -0.218500 11 1 0 1.775855 -1.241979 -1.269429 12 6 0 1.518522 -0.014954 0.403526 13 1 0 1.706999 0.103511 1.456599 14 6 0 0.741235 1.102563 -0.243704 15 1 0 0.765298 1.000716 -1.322334 16 1 0 1.196254 2.056902 0.005675 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2413374 2.4621980 1.8979608 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4046441319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690952631 A.U. after 12 cycles Convg = 0.4330D-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 -0.000067103 -0.001254550 -0.001738300 2 1 -0.000042387 -0.000232765 0.000433928 3 1 -0.000353508 -0.000018978 -0.000571320 4 6 -0.000508315 0.001112250 0.001568276 5 1 -0.000353753 -0.000239881 -0.000525224 6 6 0.001717178 0.000681220 -0.000212236 7 1 -0.000728122 -0.000349652 0.000069317 8 1 0.000074995 -0.000247920 -0.000098315 9 1 0.000244447 0.000076447 0.000107420 10 6 0.000353996 -0.001804343 0.000284523 11 1 -0.000100980 0.000798946 -0.000098240 12 6 -0.001125539 -0.000230012 -0.001618774 13 1 -0.000019236 0.000443409 0.000508613 14 6 0.000918597 0.000795765 0.001768303 15 1 0.000194462 0.000150709 -0.000431072 16 1 -0.000204732 0.000319353 0.000553101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804343 RMS 0.000760956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002792782 RMS 0.000682902 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= -6.42D-04 DEPred=-5.63D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 5.39D-01 DXNew= 1.4270D+00 1.6184D+00 Trust test= 1.14D+00 RLast= 5.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00212 0.00442 0.00685 0.01737 0.02245 Eigenvalues --- 0.03153 0.03193 0.03193 0.03858 0.04257 Eigenvalues --- 0.04716 0.05444 0.05692 0.09050 0.09331 Eigenvalues --- 0.12632 0.12773 0.15962 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16115 0.21213 0.21939 Eigenvalues --- 0.22001 0.22605 0.26903 0.31740 0.31892 Eigenvalues --- 0.35496 0.35546 0.35572 0.35667 0.36473 Eigenvalues --- 0.36498 0.36727 0.36736 0.37001 0.37010 Eigenvalues --- 0.62799 0.62841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.45228588D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22798 -0.28333 0.05534 Iteration 1 RMS(Cart)= 0.09003017 RMS(Int)= 0.00283487 Iteration 2 RMS(Cart)= 0.00399368 RMS(Int)= 0.00002642 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00002590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002590 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04789 0.00044 0.00010 0.00133 0.00144 2.04933 R2 2.05277 -0.00026 -0.00009 -0.00092 -0.00100 2.05177 R3 2.84837 0.00043 0.00045 0.00144 0.00189 2.85026 R4 2.94899 -0.00101 0.00052 -0.00487 -0.00435 2.94465 R5 2.03399 0.00035 0.00014 0.00109 0.00124 2.03522 R6 2.48701 -0.00072 -0.00008 -0.00135 -0.00143 2.48559 R7 2.02926 0.00033 0.00017 0.00091 0.00108 2.03034 R8 2.02892 -0.00019 -0.00006 -0.00060 -0.00066 2.02826 R9 2.02892 -0.00019 -0.00007 -0.00060 -0.00067 2.02826 R10 2.02926 0.00033 0.00017 0.00091 0.00108 2.03034 R11 2.48701 -0.00072 -0.00008 -0.00134 -0.00142 2.48559 R12 2.03400 0.00035 0.00014 0.00108 0.00122 2.03522 R13 2.84837 0.00043 0.00045 0.00144 0.00189 2.85026 R14 2.04789 0.00045 0.00011 0.00134 0.00144 2.04933 R15 2.05276 -0.00026 -0.00008 -0.00091 -0.00099 2.05177 A1 1.87734 0.00056 0.00107 0.00009 0.00116 1.87849 A2 1.92438 -0.00080 -0.00343 -0.00063 -0.00406 1.92032 A3 1.90919 -0.00061 -0.00043 0.00057 0.00015 1.90934 A4 1.91428 -0.00078 0.00076 -0.00518 -0.00445 1.90983 A5 1.90310 -0.00124 0.00236 -0.00465 -0.00228 1.90082 A6 1.93454 0.00279 -0.00022 0.00946 0.00923 1.94377 A7 2.01398 -0.00039 -0.00229 -0.00173 -0.00401 2.00997 A8 2.17851 0.00073 0.00225 0.00298 0.00523 2.18374 A9 2.09048 -0.00035 0.00002 -0.00113 -0.00111 2.08937 A10 2.12413 0.00026 -0.00022 0.00155 0.00124 2.12537 A11 2.12895 -0.00031 0.00014 -0.00173 -0.00167 2.12728 A12 2.03006 0.00005 0.00012 0.00040 0.00043 2.03049 A13 2.03007 0.00005 0.00011 0.00039 0.00042 2.03049 A14 2.12894 -0.00030 0.00014 -0.00172 -0.00166 2.12728 A15 2.12414 0.00026 -0.00023 0.00154 0.00123 2.12537 A16 2.09048 -0.00035 0.00002 -0.00113 -0.00111 2.08937 A17 2.17852 0.00073 0.00225 0.00297 0.00522 2.18374 A18 2.01398 -0.00039 -0.00229 -0.00173 -0.00401 2.00997 A19 1.93453 0.00279 -0.00022 0.00947 0.00924 1.94377 A20 1.90919 -0.00061 -0.00043 0.00057 0.00015 1.90934 A21 1.90310 -0.00124 0.00236 -0.00465 -0.00228 1.90082 A22 1.92438 -0.00080 -0.00343 -0.00063 -0.00406 1.92032 A23 1.91428 -0.00078 0.00076 -0.00519 -0.00445 1.90983 A24 1.87734 0.00056 0.00107 0.00009 0.00116 1.87850 D1 2.94863 -0.00009 0.02551 0.05708 0.08260 3.03123 D2 -0.21513 -0.00002 0.02606 0.06319 0.08925 -0.12589 D3 0.88443 0.00019 0.02580 0.06052 0.08632 0.97075 D4 -2.27933 0.00026 0.02635 0.06663 0.09296 -2.18637 D5 -1.21791 0.00046 0.02254 0.06364 0.08619 -1.13172 D6 1.90151 0.00053 0.02308 0.06975 0.09283 1.99434 D7 0.81643 0.00029 -0.00027 0.04226 0.04200 0.85843 D8 2.94199 0.00070 -0.00497 0.04800 0.04305 2.98504 D9 -1.29254 0.00031 -0.00254 0.04576 0.04321 -1.24933 D10 2.86507 -0.00009 0.00216 0.04002 0.04218 2.90725 D11 -1.29255 0.00031 -0.00254 0.04577 0.04322 -1.24933 D12 0.75610 -0.00008 -0.00011 0.04352 0.04339 0.79948 D13 -1.30914 -0.00011 0.00443 0.03652 0.04097 -1.26817 D14 0.81642 0.00029 -0.00027 0.04227 0.04201 0.85843 D15 2.86507 -0.00009 0.00216 0.04002 0.04218 2.90725 D16 0.03092 -0.00067 0.00337 -0.02520 -0.02183 0.00910 D17 -3.12032 0.00005 -0.00514 0.00266 -0.00249 -3.12281 D18 -3.13375 -0.00060 0.00391 -0.01884 -0.01493 3.13451 D19 -0.00181 0.00012 -0.00461 0.00901 0.00441 0.00260 D20 -0.00181 0.00012 -0.00461 0.00901 0.00441 0.00260 D21 -3.12033 0.00005 -0.00515 0.00267 -0.00249 -3.12281 D22 -3.13374 -0.00060 0.00391 -0.01885 -0.01494 3.13451 D23 0.03093 -0.00067 0.00338 -0.02520 -0.02183 0.00910 D24 1.90151 0.00053 0.02309 0.06976 0.09284 1.99435 D25 -0.21513 -0.00002 0.02606 0.06319 0.08925 -0.12588 D26 -2.27933 0.00026 0.02635 0.06663 0.09297 -2.18636 D27 -1.21791 0.00046 0.02254 0.06366 0.08620 -1.13171 D28 2.94864 -0.00009 0.02551 0.05708 0.08260 3.03124 D29 0.88443 0.00019 0.02580 0.06053 0.08633 0.97076 Item Value Threshold Converged? Maximum Force 0.002793 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.327466 0.001800 NO RMS Displacement 0.089492 0.001200 NO Predicted change in Energy=-2.166601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129846 0.025619 0.075859 2 1 0 -0.279097 -0.015206 1.149222 3 1 0 0.939871 0.001961 -0.108531 4 6 0 -0.706064 1.304977 -0.477457 5 1 0 -0.509818 1.481657 -1.521576 6 6 0 -1.418834 2.172402 0.207812 7 1 0 -1.639991 2.026051 1.248980 8 1 0 -1.818660 3.060233 -0.243724 9 1 0 -4.260320 -1.464033 -0.439995 10 6 0 -3.276057 -1.325197 -0.844887 11 1 0 -3.220085 -1.089464 -1.891624 12 6 0 -2.197323 -1.427224 -0.099244 13 1 0 -2.292407 -1.658638 0.948284 14 6 0 -0.784038 -1.224473 -0.585516 15 1 0 -0.775420 -1.107546 -1.663619 16 1 0 -0.190187 -2.101046 -0.345062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084458 0.000000 3 H 1.085750 1.751605 0.000000 4 C 1.508291 2.138052 2.131445 0.000000 5 H 2.194590 3.070341 2.507548 1.076993 0.000000 6 C 2.507504 2.640242 3.220927 1.315317 2.072250 7 H 2.767395 2.455343 3.549009 2.091112 3.041321 8 H 3.487564 3.710643 4.120776 2.091273 2.416169 9 H 4.421084 4.524914 5.413039 4.505725 4.890110 10 C 3.545577 3.830706 4.480805 3.695630 3.998552 11 H 3.829357 4.364651 4.655734 3.748802 3.754084 12 C 2.532958 2.689248 3.447411 3.135573 3.651341 13 H 2.876546 2.606657 3.784450 3.651333 4.374847 14 C 1.558241 2.174076 2.168759 2.532958 2.876551 15 H 2.174077 3.058041 2.567396 2.689248 2.606663 16 H 2.168760 2.567395 2.399086 3.447413 3.784457 6 7 8 9 10 6 C 0.000000 7 H 1.074411 0.000000 8 H 1.073308 1.824724 0.000000 9 H 4.660188 4.679684 5.144823 0.000000 10 C 4.097639 4.276897 4.660192 1.073307 0.000000 11 H 4.276903 4.697502 4.679695 1.824723 1.074412 12 C 3.695624 3.748791 4.505722 2.091273 1.315317 13 H 3.998536 3.754064 4.890098 2.416169 2.072248 14 C 3.545574 3.829352 4.421082 3.487564 2.507504 15 H 3.830703 4.364647 4.524912 3.710643 2.640242 16 H 4.480803 4.655731 5.413039 4.120775 3.220926 11 12 13 14 15 11 H 0.000000 12 C 2.091112 0.000000 13 H 3.041319 1.076990 0.000000 14 C 2.767395 1.508292 2.194588 0.000000 15 H 2.455342 2.138053 3.070340 1.084460 0.000000 16 H 3.549005 2.131446 2.507548 1.085752 1.751609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748333 1.090537 -0.216860 2 1 0 0.810422 1.010550 -1.296581 3 1 0 1.197548 2.036716 0.069156 4 6 0 1.507831 -0.041022 0.429422 5 1 0 1.590521 0.016516 1.501693 6 6 0 2.037863 -1.059965 -0.211577 7 1 0 1.969519 -1.153918 -1.279688 8 1 0 2.554429 -1.847186 0.303625 9 1 0 -2.554432 -1.847183 -0.303622 10 6 0 -2.037868 -1.059961 0.211577 11 1 0 -1.969531 -1.153908 1.279690 12 6 0 -1.507829 -0.041022 -0.429422 13 1 0 -1.590510 0.016511 -1.501692 14 6 0 -0.748330 1.090538 0.216859 15 1 0 -0.810420 1.010551 1.296581 16 1 0 -1.197547 2.036717 -0.069160 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4001736 2.3395174 1.8478832 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5371421746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691301245 A.U. after 12 cycles Convg = 0.9980D-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 -0.001396096 -0.000691744 -0.000506719 2 1 0.000346829 -0.000301445 0.000171910 3 1 0.000227878 -0.000256054 -0.000443043 4 6 0.000130919 -0.000255343 -0.000147255 5 1 -0.000168118 0.000046702 -0.000032043 6 6 -0.000124470 -0.000193712 0.000232495 7 1 0.000000367 0.000116071 0.000035029 8 1 0.000262971 0.000165680 0.000049928 9 1 0.000006735 -0.000312349 -0.000040352 10 6 0.000107231 0.000204054 -0.000233934 11 1 -0.000095097 -0.000064938 -0.000037966 12 6 0.000277361 0.000035107 0.000159245 13 1 -0.000132623 0.000115452 0.000023792 14 6 -0.000209226 0.001559431 0.000451974 15 1 0.000450456 -0.000130161 -0.000143902 16 1 0.000314881 -0.000036752 0.000460840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001559431 RMS 0.000386904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001672624 RMS 0.000365709 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 6 7 DE= -3.49D-04 DEPred=-2.17D-04 R= 1.61D+00 SS= 1.41D+00 RLast= 3.35D-01 DXNew= 2.4000D+00 1.0037D+00 Trust test= 1.61D+00 RLast= 3.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00089 0.00405 0.00685 0.01738 0.02232 Eigenvalues --- 0.03071 0.03193 0.03193 0.04207 0.04533 Eigenvalues --- 0.04664 0.05432 0.05576 0.09133 0.09290 Eigenvalues --- 0.12528 0.12688 0.15975 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16112 0.20516 0.21926 Eigenvalues --- 0.21954 0.22000 0.28563 0.31740 0.32591 Eigenvalues --- 0.35496 0.35546 0.35558 0.36010 0.36474 Eigenvalues --- 0.36591 0.36728 0.36804 0.37002 0.37085 Eigenvalues --- 0.62799 0.63399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.32698685D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.690952631033 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.76071 0.00000 0.00483 0.23446 RFO step: Lambda=-4.94503911D-04 EMin= 8.85637661D-04 Iteration 1 RMS(Cart)= 0.11066080 RMS(Int)= 0.00426669 Iteration 2 RMS(Cart)= 0.00717329 RMS(Int)= 0.00002708 Iteration 3 RMS(Cart)= 0.00002401 RMS(Int)= 0.00002531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002531 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04933 0.00013 -0.00001 0.00145 0.00144 2.05077 R2 2.05177 0.00031 -0.00052 0.00086 0.00035 2.05212 R3 2.85026 -0.00019 -0.00003 0.00067 0.00064 2.85090 R4 2.94465 -0.00167 0.00370 -0.01250 -0.00879 2.93585 R5 2.03522 0.00001 -0.00017 0.00080 0.00063 2.03585 R6 2.48559 0.00015 0.00039 -0.00059 -0.00020 2.48539 R7 2.03034 0.00002 -0.00049 0.00060 0.00011 2.03046 R8 2.02826 0.00002 0.00017 -0.00031 -0.00014 2.02812 R9 2.02826 0.00002 0.00018 -0.00031 -0.00013 2.02812 R10 2.03034 0.00002 -0.00049 0.00060 0.00011 2.03046 R11 2.48559 0.00015 0.00039 -0.00059 -0.00020 2.48539 R12 2.03522 0.00001 -0.00016 0.00080 0.00064 2.03586 R13 2.85026 -0.00019 -0.00003 0.00067 0.00064 2.85090 R14 2.04933 0.00013 -0.00002 0.00145 0.00143 2.05077 R15 2.05177 0.00030 -0.00052 0.00087 0.00034 2.05212 A1 1.87849 0.00017 -0.00185 -0.00068 -0.00248 1.87601 A2 1.92032 -0.00024 0.00445 -0.00157 0.00282 1.92314 A3 1.90934 -0.00015 -0.00054 0.00203 0.00153 1.91087 A4 1.90983 -0.00007 -0.00148 -0.00536 -0.00684 1.90299 A5 1.90082 -0.00081 -0.01049 -0.00881 -0.01926 1.88156 A6 1.94377 0.00106 0.00903 0.01382 0.02285 1.96662 A7 2.00997 0.00027 0.00332 -0.00116 0.00212 2.01209 A8 2.18374 -0.00028 -0.00218 0.00219 -0.00003 2.18371 A9 2.08937 0.00002 -0.00114 -0.00083 -0.00201 2.08736 A10 2.12537 0.00015 0.00090 0.00198 0.00289 2.12826 A11 2.12728 -0.00009 -0.00066 -0.00158 -0.00224 2.12504 A12 2.03049 -0.00005 -0.00025 -0.00036 -0.00061 2.02988 A13 2.03049 -0.00005 -0.00025 -0.00036 -0.00061 2.02988 A14 2.12728 -0.00009 -0.00067 -0.00157 -0.00224 2.12504 A15 2.12537 0.00015 0.00091 0.00198 0.00289 2.12826 A16 2.08937 0.00002 -0.00115 -0.00082 -0.00201 2.08737 A17 2.18374 -0.00028 -0.00218 0.00218 -0.00003 2.18371 A18 2.00997 0.00027 0.00332 -0.00116 0.00212 2.01209 A19 1.94377 0.00106 0.00903 0.01383 0.02286 1.96663 A20 1.90934 -0.00015 -0.00054 0.00203 0.00153 1.91087 A21 1.90082 -0.00081 -0.01049 -0.00882 -0.01926 1.88156 A22 1.92032 -0.00024 0.00445 -0.00157 0.00282 1.92314 A23 1.90983 -0.00007 -0.00148 -0.00536 -0.00683 1.90299 A24 1.87850 0.00017 -0.00185 -0.00068 -0.00249 1.87600 D1 3.03123 -0.00005 -0.10199 0.11297 0.01102 3.04225 D2 -0.12589 0.00010 -0.09388 0.12791 0.03405 -0.09183 D3 0.97075 -0.00008 -0.10147 0.11795 0.01648 0.98723 D4 -2.18637 0.00007 -0.09336 0.13289 0.03951 -2.14686 D5 -1.13172 0.00030 -0.09304 0.12368 0.03063 -1.10110 D6 1.99434 0.00046 -0.08493 0.13861 0.05366 2.04800 D7 0.85843 0.00034 0.04646 0.10360 0.15007 1.00851 D8 2.98504 0.00063 0.05801 0.11209 0.17017 -3.12797 D9 -1.24933 0.00029 0.04977 0.10736 0.15715 -1.09218 D10 2.90725 -0.00001 0.03822 0.09888 0.13706 3.04430 D11 -1.24933 0.00029 0.04977 0.10737 0.15716 -1.09218 D12 0.79948 -0.00006 0.04153 0.10263 0.14413 0.94361 D13 -1.26817 0.00004 0.03490 0.09512 0.12998 -1.13819 D14 0.85843 0.00034 0.04646 0.10361 0.15008 1.00851 D15 2.90725 -0.00001 0.03821 0.09888 0.13705 3.04430 D16 0.00910 -0.00002 -0.00082 -0.01348 -0.01430 -0.00521 D17 -3.12281 -0.00035 -0.00628 -0.01866 -0.02494 3.13543 D18 3.13451 0.00014 0.00759 0.00209 0.00968 -3.13900 D19 0.00260 -0.00019 0.00212 -0.00309 -0.00096 0.00164 D20 0.00260 -0.00019 0.00212 -0.00309 -0.00096 0.00164 D21 -3.12281 -0.00035 -0.00628 -0.01866 -0.02495 3.13542 D22 3.13451 0.00014 0.00759 0.00209 0.00968 -3.13899 D23 0.00910 -0.00002 -0.00082 -0.01348 -0.01431 -0.00521 D24 1.99435 0.00046 -0.08494 0.13862 0.05366 2.04801 D25 -0.12588 0.00010 -0.09388 0.12791 0.03405 -0.09183 D26 -2.18636 0.00007 -0.09337 0.13290 0.03952 -2.14684 D27 -1.13171 0.00030 -0.09304 0.12368 0.03062 -1.10109 D28 3.03124 -0.00005 -0.10199 0.11297 0.01102 3.04226 D29 0.97076 -0.00008 -0.10147 0.11796 0.01648 0.98724 Item Value Threshold Converged? Maximum Force 0.001673 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.309707 0.001800 NO RMS Displacement 0.111448 0.001200 NO Predicted change in Energy=-7.817545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130009 0.040151 0.041025 2 1 0 -0.178535 0.003308 1.124533 3 1 0 0.919004 0.025268 -0.239335 4 6 0 -0.756485 1.315820 -0.465103 5 1 0 -0.667651 1.482813 -1.525696 6 6 0 -1.372815 2.204728 0.283065 7 1 0 -1.480907 2.077464 1.344483 8 1 0 -1.795174 3.098795 -0.134177 9 1 0 -4.274056 -1.507879 -0.549219 10 6 0 -3.274066 -1.383503 -0.918523 11 1 0 -3.171308 -1.253354 -1.980122 12 6 0 -2.233262 -1.391333 -0.114507 13 1 0 -2.379710 -1.527146 0.944146 14 6 0 -0.798099 -1.231307 -0.551159 15 1 0 -0.737323 -1.201093 -1.634254 16 1 0 -0.227881 -2.092661 -0.216238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085220 0.000000 3 H 1.085933 1.750774 0.000000 4 C 1.508631 2.140947 2.126912 0.000000 5 H 2.196576 3.074391 2.509310 1.077328 0.000000 6 C 2.507697 2.642087 3.205524 1.315210 2.071239 7 H 2.770301 2.458998 3.532642 2.092723 3.041861 8 H 3.486943 3.712130 4.101754 2.089830 2.412266 9 H 4.462948 4.675299 5.423507 4.511502 4.785802 10 C 3.582264 3.959751 4.475239 3.718890 3.921457 11 H 3.873976 4.491633 4.625566 3.837617 3.736497 12 C 2.548923 2.775274 3.458196 3.103621 3.564170 13 H 2.886728 2.687005 3.833031 3.564168 4.253365 14 C 1.553587 2.171653 2.150501 2.548920 2.886726 15 H 2.171653 3.061655 2.488609 2.775271 2.687004 16 H 2.150500 2.488612 2.408630 3.458192 3.833027 6 7 8 9 10 6 C 0.000000 7 H 1.074472 0.000000 8 H 1.073235 1.824368 0.000000 9 H 4.784699 4.923664 5.247720 0.000000 10 C 4.234852 4.507206 4.784696 1.073236 0.000000 11 H 4.507208 5.000480 4.923664 1.824368 1.074472 12 C 3.718883 3.837609 4.511492 2.089832 1.315210 13 H 3.921447 3.736486 4.785791 2.412272 2.071242 14 C 3.582258 3.873971 4.462939 3.486943 2.507695 15 H 3.959745 4.491628 4.675288 3.712128 2.642084 16 H 4.475235 4.625566 5.423501 4.101753 3.205519 11 12 13 14 15 11 H 0.000000 12 C 2.092723 0.000000 13 H 3.041863 1.077329 0.000000 14 C 2.770297 1.508631 2.196577 0.000000 15 H 2.458991 2.140947 3.074392 1.085219 0.000000 16 H 3.532632 2.126914 2.509316 1.085933 1.750770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760450 1.088949 0.158517 2 1 0 -0.906049 1.095915 1.233903 3 1 0 -1.181416 2.009909 -0.233748 4 6 0 -1.482964 -0.083639 -0.457096 5 1 0 -1.473090 -0.116407 -1.533880 6 6 0 -2.106400 -1.026160 0.215777 7 1 0 -2.141954 -1.029197 1.289656 8 1 0 -2.608980 -1.835140 -0.278993 9 1 0 2.608991 -1.835133 0.278986 10 6 0 2.106406 -1.026153 -0.215779 11 1 0 2.141963 -1.029182 -1.289658 12 6 0 1.482961 -0.083640 0.457097 13 1 0 1.473084 -0.116411 1.533883 14 6 0 0.760445 1.088947 -0.158515 15 1 0 0.906044 1.095914 -1.233900 16 1 0 1.181411 2.009908 0.233745 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5190336 2.2650447 1.8154563 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9648559887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691428264 A.U. after 13 cycles Convg = 0.2116D-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 -0.000744071 -0.000034315 0.000658298 2 1 -0.000502105 0.000157663 -0.000271535 3 1 0.000801809 0.000252083 0.000475608 4 6 0.000647329 -0.000926198 -0.000782595 5 1 -0.000588168 -0.000465995 0.000151605 6 6 0.000199197 0.000360227 0.000344486 7 1 -0.000000418 -0.000128799 0.000003981 8 1 -0.000262155 -0.000004441 0.000038231 9 1 -0.000136833 0.000220692 -0.000051650 10 6 -0.000174988 -0.000373448 -0.000343520 11 1 0.000107645 0.000070717 -0.000000220 12 6 0.001087171 -0.000012690 0.000841570 13 1 0.000076710 0.000742953 -0.000169810 14 6 -0.000342060 0.000622242 -0.000694550 15 1 -0.000420274 0.000341695 0.000239638 16 1 0.000251209 -0.000822385 -0.000439536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087171 RMS 0.000461963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002010537 RMS 0.000518473 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 7 8 DE= -1.27D-04 DEPred=-7.82D-05 R= 1.62D+00 SS= 1.41D+00 RLast= 4.65D-01 DXNew= 2.4000D+00 1.3955D+00 Trust test= 1.62D+00 RLast= 4.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00082 0.00340 0.00685 0.01735 0.02257 Eigenvalues --- 0.03134 0.03193 0.03193 0.04067 0.04515 Eigenvalues --- 0.04689 0.05434 0.05599 0.09315 0.09471 Eigenvalues --- 0.12694 0.12829 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16050 0.16109 0.21614 0.21980 Eigenvalues --- 0.22000 0.22333 0.28573 0.31740 0.32863 Eigenvalues --- 0.35496 0.35535 0.35547 0.36092 0.36474 Eigenvalues --- 0.36643 0.36728 0.36864 0.37002 0.37096 Eigenvalues --- 0.62799 0.63412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.67256053D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.690952631033 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.20999 0.60558 0.00000 0.00242 0.18201 Point # 5 is marked for removal RFO step: Lambda=-4.51761048D-04 EMin= 8.20627430D-04 Iteration 1 RMS(Cart)= 0.04021930 RMS(Int)= 0.00077273 Iteration 2 RMS(Cart)= 0.00150836 RMS(Int)= 0.00001255 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05077 -0.00025 -0.00114 0.00015 -0.00099 2.04978 R2 2.05212 0.00065 -0.00068 0.00129 0.00061 2.05273 R3 2.85090 -0.00090 -0.00052 -0.00139 -0.00192 2.84898 R4 2.93585 -0.00060 0.00982 -0.00652 0.00329 2.93915 R5 2.03585 -0.00027 -0.00063 0.00003 -0.00060 2.03525 R6 2.48539 0.00040 0.00046 -0.00019 0.00027 2.48566 R7 2.03046 0.00002 -0.00047 0.00045 -0.00002 2.03044 R8 2.02812 0.00008 0.00024 -0.00013 0.00011 2.02823 R9 2.02812 0.00008 0.00024 -0.00013 0.00011 2.02823 R10 2.03046 0.00002 -0.00047 0.00045 -0.00002 2.03044 R11 2.48539 0.00040 0.00046 -0.00019 0.00027 2.48566 R12 2.03586 -0.00027 -0.00063 0.00003 -0.00060 2.03526 R13 2.85090 -0.00090 -0.00052 -0.00139 -0.00192 2.84898 R14 2.05077 -0.00025 -0.00114 0.00015 -0.00099 2.04978 R15 2.05212 0.00065 -0.00068 0.00129 0.00061 2.05273 A1 1.87601 -0.00032 0.00054 0.00050 0.00105 1.87706 A2 1.92314 0.00041 0.00120 -0.00319 -0.00195 1.92119 A3 1.91087 0.00059 -0.00163 0.00287 0.00128 1.91215 A4 1.90299 0.00055 0.00425 0.00083 0.00507 1.90806 A5 1.88156 0.00086 0.00709 0.00857 0.01566 1.89722 A6 1.96662 -0.00201 -0.01105 -0.00892 -0.01994 1.94668 A7 2.01209 0.00017 0.00088 -0.00190 -0.00101 2.01108 A8 2.18371 -0.00053 -0.00165 0.00000 -0.00165 2.18207 A9 2.08736 0.00036 0.00070 0.00193 0.00264 2.09000 A10 2.12826 -0.00023 -0.00158 -0.00074 -0.00233 2.12593 A11 2.12504 0.00023 0.00126 0.00082 0.00207 2.12711 A12 2.02988 0.00000 0.00029 -0.00007 0.00021 2.03009 A13 2.02988 0.00000 0.00029 -0.00007 0.00021 2.03009 A14 2.12504 0.00023 0.00125 0.00082 0.00207 2.12711 A15 2.12826 -0.00023 -0.00158 -0.00074 -0.00233 2.12593 A16 2.08737 0.00036 0.00070 0.00193 0.00263 2.09000 A17 2.18371 -0.00053 -0.00165 0.00000 -0.00164 2.18207 A18 2.01209 0.00017 0.00088 -0.00190 -0.00101 2.01108 A19 1.96663 -0.00201 -0.01105 -0.00892 -0.01995 1.94668 A20 1.91087 0.00059 -0.00163 0.00287 0.00128 1.91215 A21 1.88156 0.00086 0.00709 0.00857 0.01566 1.89722 A22 1.92314 0.00041 0.00120 -0.00319 -0.00195 1.92119 A23 1.90299 0.00055 0.00425 0.00082 0.00506 1.90806 A24 1.87600 -0.00032 0.00054 0.00050 0.00105 1.87706 D1 3.04225 0.00056 -0.08756 0.13278 0.04524 3.08750 D2 -0.09183 0.00027 -0.09946 0.12741 0.02797 -0.06387 D3 0.98723 0.00038 -0.09146 0.13354 0.04208 1.02931 D4 -2.14686 0.00010 -0.10336 0.12817 0.02480 -2.12205 D5 -1.10110 0.00020 -0.09612 0.12788 0.03175 -1.06935 D6 2.04800 -0.00008 -0.10802 0.12251 0.01447 2.06247 D7 1.00851 -0.00022 -0.08250 0.00737 -0.07513 0.93338 D8 -3.12797 -0.00066 -0.08945 -0.00083 -0.09028 3.06493 D9 -1.09218 -0.00025 -0.08553 0.00608 -0.07946 -1.17164 D10 3.04430 0.00019 -0.07860 0.01428 -0.06432 2.97999 D11 -1.09218 -0.00025 -0.08554 0.00608 -0.07947 -1.17164 D12 0.94361 0.00016 -0.08163 0.01299 -0.06865 0.87497 D13 -1.13819 0.00022 -0.07556 0.01557 -0.05998 -1.19818 D14 1.00851 -0.00022 -0.08251 0.00737 -0.07513 0.93338 D15 3.04430 0.00019 -0.07859 0.01428 -0.06431 2.97999 D16 -0.00521 0.00009 0.01066 -0.00165 0.00900 0.00379 D17 3.13543 0.00034 0.01481 0.00585 0.02066 -3.12710 D18 -3.13900 -0.00020 -0.00176 -0.00722 -0.00898 3.13521 D19 0.00164 0.00005 0.00239 0.00028 0.00267 0.00431 D20 0.00164 0.00005 0.00239 0.00028 0.00267 0.00431 D21 3.13542 0.00034 0.01482 0.00585 0.02066 -3.12710 D22 -3.13899 -0.00020 -0.00177 -0.00722 -0.00899 3.13520 D23 -0.00521 0.00009 0.01066 -0.00165 0.00900 0.00379 D24 2.04801 -0.00008 -0.10803 0.12251 0.01447 2.06248 D25 -0.09183 0.00027 -0.09946 0.12742 0.02797 -0.06386 D26 -2.14684 0.00010 -0.10337 0.12817 0.02480 -2.12204 D27 -1.10109 0.00020 -0.09612 0.12789 0.03175 -1.06934 D28 3.04226 0.00056 -0.08756 0.13279 0.04525 3.08751 D29 0.98724 0.00038 -0.09147 0.13354 0.04208 1.02932 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.140598 0.001800 NO RMS Displacement 0.040047 0.001200 NO Predicted change in Energy=-9.991341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132437 0.031938 0.062771 2 1 0 -0.236019 -0.009950 1.141696 3 1 0 0.929633 0.021261 -0.164933 4 6 0 -0.743412 1.304421 -0.466762 5 1 0 -0.640097 1.456236 -1.528002 6 6 0 -1.378309 2.197015 0.261480 7 1 0 -1.505675 2.076111 1.321495 8 1 0 -1.805976 3.081162 -0.171356 9 1 0 -4.267136 -1.488139 -0.512164 10 6 0 -3.271736 -1.374079 -0.897045 11 1 0 -3.184893 -1.231254 -1.958427 12 6 0 -2.216679 -1.395983 -0.111851 13 1 0 -2.342565 -1.535573 0.948630 14 6 0 -0.791418 -1.225396 -0.572764 15 1 0 -0.756702 -1.146242 -1.654009 16 1 0 -0.214854 -2.101455 -0.289837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084695 0.000000 3 H 1.086257 1.751285 0.000000 4 C 1.507617 2.138260 2.129948 0.000000 5 H 2.194745 3.072502 2.526096 1.077010 0.000000 6 C 2.505841 2.636342 3.200364 1.315354 2.072669 7 H 2.765648 2.448674 3.516049 2.091510 3.041891 8 H 3.486161 3.707270 4.104460 2.091200 2.416640 9 H 4.442626 4.601109 5.422662 4.496341 4.780866 10 C 3.571181 3.902934 4.487144 3.708359 3.915905 11 H 3.872775 4.449517 4.659907 3.823027 3.726104 12 C 2.532493 2.723138 3.451185 3.096555 3.553343 13 H 2.850703 2.608129 3.790915 3.553335 4.240640 14 C 1.555330 2.173741 2.163907 2.532492 2.850707 15 H 2.173741 3.062391 2.534588 2.723138 2.608134 16 H 2.163907 2.534587 2.414824 3.451183 3.790917 6 7 8 9 10 6 C 0.000000 7 H 1.074464 0.000000 8 H 1.073296 1.824531 0.000000 9 H 4.745967 4.867427 5.201151 0.000000 10 C 4.204754 4.465949 4.745972 1.073296 0.000000 11 H 4.465956 4.951396 4.867440 1.824532 1.074464 12 C 3.708352 3.823014 4.496337 2.091200 1.315354 13 H 3.915888 3.726080 4.780852 2.416639 2.072669 14 C 3.571176 3.872767 4.442624 3.486162 2.505842 15 H 3.902930 4.449510 4.601107 3.707270 2.636343 16 H 4.487140 4.659900 5.422659 4.104459 3.200361 11 12 13 14 15 11 H 0.000000 12 C 2.091510 0.000000 13 H 3.041892 1.077011 0.000000 14 C 2.765649 1.507617 2.194745 0.000000 15 H 2.448675 2.138260 3.072502 1.084694 0.000000 16 H 3.516045 2.129948 2.526100 1.086257 1.751284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755407 1.087565 -0.184733 2 1 0 0.865511 1.048395 -1.263114 3 1 0 1.197300 2.019562 0.155952 4 6 0 1.480849 -0.070573 0.451944 5 1 0 1.469183 -0.083409 1.528815 6 6 0 2.092293 -1.031760 -0.205636 7 1 0 2.119411 -1.054809 -1.279510 8 1 0 2.583189 -1.841150 0.300202 9 1 0 -2.583192 -1.841147 -0.300200 10 6 0 -2.092299 -1.031754 0.205638 11 1 0 -2.119425 -1.054797 1.279512 12 6 0 -1.480847 -0.070574 -0.451944 13 1 0 -1.469171 -0.083418 -1.528815 14 6 0 -0.755403 1.087565 0.184731 15 1 0 -0.865507 1.048398 1.263112 16 1 0 -1.197296 2.019562 -0.155956 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5072118 2.2884595 1.8295396 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3362065077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691524907 A.U. after 13 cycles Convg = 0.2126D-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 -0.000438840 -0.000594417 -0.000811387 2 1 0.000019898 -0.000264682 0.000011932 3 1 0.000196698 -0.000311448 -0.000227303 4 6 -0.000013844 0.000159078 0.000060981 5 1 -0.000170387 0.000023962 0.000057052 6 6 -0.000321985 -0.000030878 0.000016616 7 1 0.000030364 0.000083926 0.000047043 8 1 0.000326033 0.000197353 0.000045528 9 1 0.000015307 -0.000382193 -0.000034142 10 6 -0.000149101 0.000286046 -0.000032288 11 1 -0.000051153 -0.000072746 -0.000047830 12 6 -0.000137297 -0.000076883 -0.000065691 13 1 -0.000109990 0.000127693 -0.000066838 14 6 0.000215225 0.000715131 0.000803937 15 1 0.000232908 0.000127911 -0.000003583 16 1 0.000356163 0.000012144 0.000245970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811387 RMS 0.000272854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001297822 RMS 0.000346019 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 7 8 9 DE= -9.66D-05 DEPred=-9.99D-05 R= 9.67D-01 SS= 1.41D+00 RLast= 2.53D-01 DXNew= 2.4000D+00 7.5967D-01 Trust test= 9.67D-01 RLast= 2.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00081 0.00345 0.00685 0.01738 0.02264 Eigenvalues --- 0.03181 0.03193 0.03193 0.04185 0.04511 Eigenvalues --- 0.04903 0.05429 0.05630 0.09161 0.09547 Eigenvalues --- 0.12606 0.12708 0.15965 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16118 0.21622 0.21756 Eigenvalues --- 0.21954 0.22000 0.27425 0.31740 0.33002 Eigenvalues --- 0.35496 0.35545 0.35548 0.35672 0.36473 Eigenvalues --- 0.36512 0.36728 0.36753 0.37002 0.37060 Eigenvalues --- 0.62799 0.63089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.97226134D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84240 0.38813 -0.98498 0.09389 -0.33944 Iteration 1 RMS(Cart)= 0.16156778 RMS(Int)= 0.00991500 Iteration 2 RMS(Cart)= 0.01352387 RMS(Int)= 0.00005481 Iteration 3 RMS(Cart)= 0.00006769 RMS(Int)= 0.00001092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04978 0.00002 0.00131 -0.00056 0.00075 2.05053 R2 2.05273 0.00024 0.00080 0.00111 0.00192 2.05465 R3 2.84898 0.00035 0.00006 0.00084 0.00090 2.84988 R4 2.93915 -0.00108 -0.00924 -0.00311 -0.01235 2.92680 R5 2.03525 -0.00007 0.00071 -0.00076 -0.00005 2.03521 R6 2.48566 0.00021 -0.00048 0.00066 0.00018 2.48584 R7 2.03044 0.00003 0.00066 -0.00008 0.00058 2.03103 R8 2.02823 0.00001 -0.00032 0.00014 -0.00017 2.02806 R9 2.02823 0.00001 -0.00032 0.00015 -0.00017 2.02806 R10 2.03044 0.00003 0.00066 -0.00008 0.00059 2.03103 R11 2.48566 0.00021 -0.00048 0.00066 0.00018 2.48584 R12 2.03526 -0.00007 0.00070 -0.00075 -0.00005 2.03521 R13 2.84898 0.00035 0.00006 0.00084 0.00090 2.84988 R14 2.04978 0.00002 0.00132 -0.00057 0.00075 2.05053 R15 2.05273 0.00024 0.00081 0.00111 0.00192 2.05465 A1 1.87706 0.00024 -0.00017 -0.00114 -0.00132 1.87574 A2 1.92119 -0.00033 -0.00424 0.00199 -0.00224 1.91894 A3 1.91215 -0.00039 0.00263 -0.00276 -0.00011 1.91204 A4 1.90806 -0.00012 -0.00361 0.00295 -0.00070 1.90736 A5 1.89722 -0.00075 -0.00514 -0.00177 -0.00693 1.89029 A6 1.94668 0.00130 0.01016 0.00063 0.01078 1.95746 A7 2.01108 0.00007 -0.00262 0.00260 -0.00004 2.01103 A8 2.18207 0.00009 0.00280 -0.00223 0.00056 2.18262 A9 2.09000 -0.00016 -0.00011 -0.00035 -0.00048 2.08952 A10 2.12593 0.00009 0.00129 -0.00019 0.00110 2.12703 A11 2.12711 -0.00005 -0.00095 0.00050 -0.00045 2.12666 A12 2.03009 -0.00003 -0.00029 -0.00031 -0.00060 2.02949 A13 2.03009 -0.00003 -0.00029 -0.00031 -0.00060 2.02949 A14 2.12711 -0.00005 -0.00095 0.00049 -0.00045 2.12666 A15 2.12593 0.00009 0.00129 -0.00019 0.00110 2.12703 A16 2.09000 -0.00016 -0.00010 -0.00036 -0.00048 2.08952 A17 2.18207 0.00009 0.00280 -0.00223 0.00055 2.18262 A18 2.01108 0.00007 -0.00262 0.00260 -0.00004 2.01103 A19 1.94668 0.00130 0.01016 0.00063 0.01078 1.95746 A20 1.91215 -0.00039 0.00263 -0.00276 -0.00011 1.91204 A21 1.89722 -0.00075 -0.00514 -0.00177 -0.00693 1.89029 A22 1.92119 -0.00033 -0.00424 0.00199 -0.00224 1.91894 A23 1.90806 -0.00012 -0.00361 0.00295 -0.00070 1.90736 A24 1.87706 0.00024 -0.00018 -0.00113 -0.00132 1.87573 D1 3.08750 0.00000 0.12555 0.00835 0.13392 -3.06177 D2 -0.06387 0.00014 0.13889 0.00974 0.14864 0.08477 D3 1.02931 -0.00004 0.13047 0.00679 0.13726 1.16657 D4 -2.12205 0.00011 0.14381 0.00818 0.15198 -1.97007 D5 -1.06935 0.00015 0.13288 0.00665 0.13953 -0.92982 D6 2.06247 0.00030 0.14622 0.00804 0.15425 2.21672 D7 0.93338 0.00027 0.11546 -0.00110 0.11436 1.04773 D8 3.06493 0.00046 0.11875 -0.00007 0.11868 -3.09957 D9 -1.17164 0.00009 0.11709 -0.00400 0.11308 -1.05856 D10 2.97999 -0.00009 0.11380 -0.00504 0.10876 3.08874 D11 -1.17164 0.00009 0.11709 -0.00400 0.11308 -1.05856 D12 0.87497 -0.00027 0.11543 -0.00793 0.10748 0.98245 D13 -1.19818 0.00008 0.11216 -0.00214 0.11003 -1.08814 D14 0.93338 0.00027 0.11546 -0.00111 0.11436 1.04773 D15 2.97999 -0.00009 0.11379 -0.00504 0.10876 3.08874 D16 0.00379 -0.00001 -0.00965 -0.00373 -0.01338 -0.00959 D17 -3.12710 -0.00041 -0.01811 -0.00253 -0.02064 3.13544 D18 3.13521 0.00014 0.00421 -0.00226 0.00196 3.13716 D19 0.00431 -0.00025 -0.00425 -0.00107 -0.00531 -0.00100 D20 0.00431 -0.00025 -0.00425 -0.00107 -0.00531 -0.00100 D21 -3.12710 -0.00041 -0.01811 -0.00253 -0.02065 3.13543 D22 3.13520 0.00014 0.00421 -0.00226 0.00196 3.13716 D23 0.00379 -0.00001 -0.00965 -0.00373 -0.01338 -0.00959 D24 2.06248 0.00030 0.14623 0.00803 0.15425 2.21674 D25 -0.06386 0.00014 0.13890 0.00974 0.14864 0.08478 D26 -2.12204 0.00011 0.14382 0.00817 0.15199 -1.97005 D27 -1.06934 0.00015 0.13289 0.00664 0.13953 -0.92981 D28 3.08751 0.00000 0.12556 0.00834 0.13392 -3.06176 D29 1.02932 -0.00004 0.13048 0.00678 0.13726 1.16659 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.590481 0.001800 NO RMS Displacement 0.159675 0.001200 NO Predicted change in Energy=-2.025126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154067 0.046458 0.048186 2 1 0 -0.195509 -0.007842 1.131127 3 1 0 0.894728 0.053416 -0.238416 4 6 0 -0.809111 1.318432 -0.428621 5 1 0 -0.884163 1.423125 -1.497875 6 6 0 -1.269908 2.270219 0.353791 7 1 0 -1.216542 2.199827 1.424928 8 1 0 -1.722922 3.158964 -0.042035 9 1 0 -4.280158 -1.603841 -0.639127 10 6 0 -3.269010 -1.507417 -0.985609 11 1 0 -3.125220 -1.543724 -2.050102 12 6 0 -2.262260 -1.349773 -0.153742 13 1 0 -2.446472 -1.314158 0.906775 14 6 0 -0.816126 -1.214840 -0.559740 15 1 0 -0.736914 -1.180979 -1.641408 16 1 0 -0.264622 -2.087792 -0.219210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085093 0.000000 3 H 1.087272 1.751576 0.000000 4 C 1.508093 2.137364 2.130613 0.000000 5 H 2.195122 3.071411 2.574257 1.076986 0.000000 6 C 2.506713 2.635934 3.154454 1.315447 2.072446 7 H 2.767900 2.450027 3.439659 2.092487 3.042452 8 H 3.486709 3.706476 4.066336 2.090947 2.415807 9 H 4.496722 4.729204 5.448533 4.542263 4.629552 10 C 3.631271 4.021903 4.509015 3.787712 3.812871 11 H 3.969791 4.589374 4.689674 4.023120 3.758920 12 C 2.536673 2.779051 3.455818 3.050659 3.375620 13 H 2.800638 2.612208 3.787524 3.375613 3.964325 14 C 1.548796 2.168189 2.153774 2.536672 2.800641 15 H 2.168189 3.058811 2.480801 2.779050 2.612211 16 H 2.153775 2.480802 2.435002 3.455818 3.787526 6 7 8 9 10 6 C 0.000000 7 H 1.074773 0.000000 8 H 1.073204 1.824375 0.000000 9 H 5.005580 5.302259 5.438776 0.000000 10 C 4.478943 4.875138 5.005580 1.073204 0.000000 11 H 4.875145 5.452802 5.302267 1.824375 1.074773 12 C 3.787703 4.023106 4.542254 2.090948 1.315447 13 H 3.812853 3.758896 4.629534 2.415808 2.072446 14 C 3.631266 3.969785 4.496716 3.486709 2.506712 15 H 4.021899 4.589369 4.729198 3.706475 2.635933 16 H 4.509012 4.689671 5.448530 4.066333 3.154449 11 12 13 14 15 11 H 0.000000 12 C 2.092486 0.000000 13 H 3.042452 1.076985 0.000000 14 C 2.767898 1.508093 2.195122 0.000000 15 H 2.450024 2.137363 3.071411 1.085093 0.000000 16 H 3.439650 2.130613 2.574261 1.087273 1.751575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761809 1.066959 -0.139072 2 1 0 0.935452 1.088440 -1.209966 3 1 0 1.185196 1.977153 0.278602 4 6 0 1.451102 -0.128115 0.470041 5 1 0 1.270466 -0.275574 1.521481 6 6 0 2.232155 -0.962807 -0.180841 7 1 0 2.432794 -0.850675 -1.230749 8 1 0 2.702061 -1.795569 0.306461 9 1 0 -2.702068 -1.795565 -0.306454 10 6 0 -2.232161 -0.962801 0.180843 11 1 0 -2.432807 -0.850658 1.230749 12 6 0 -1.451098 -0.128119 -0.470040 13 1 0 -1.270455 -0.275587 -1.521477 14 6 0 -0.761807 1.066958 0.139069 15 1 0 -0.935449 1.088441 1.209962 16 1 0 -1.185195 1.977151 -0.278607 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8842673 2.1404565 1.7615070 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5142457136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691627241 A.U. after 12 cycles Convg = 0.5549D-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 0.000351172 0.000209437 0.000511159 2 1 0.000114755 0.000071981 -0.000038317 3 1 -0.000103865 0.000085397 0.000158589 4 6 0.000193962 -0.000059762 -0.000903624 5 1 -0.000033414 0.000156335 0.000128488 6 6 -0.000264072 0.000014597 0.000448121 7 1 -0.000025925 -0.000018841 -0.000082756 8 1 0.000032440 0.000041101 -0.000054820 9 1 -0.000019592 -0.000048041 0.000055395 10 6 -0.000132876 0.000200254 -0.000461676 11 1 -0.000002726 0.000034340 0.000081863 12 6 0.000108832 -0.000104167 0.000913498 13 1 -0.000142390 -0.000061245 -0.000134151 14 6 0.000043272 -0.000422982 -0.000497977 15 1 0.000000401 -0.000134270 0.000042299 16 1 -0.000119977 0.000035864 -0.000166091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913498 RMS 0.000264232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000586176 RMS 0.000171771 Search for a local minimum. Step number 10 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 9 10 DE= -1.02D-04 DEPred=-2.03D-04 R= 5.05D-01 SS= 1.41D+00 RLast= 6.04D-01 DXNew= 2.4000D+00 1.8134D+00 Trust test= 5.05D-01 RLast= 6.04D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00144 0.00339 0.00685 0.01737 0.02269 Eigenvalues --- 0.03153 0.03193 0.03193 0.04121 0.04478 Eigenvalues --- 0.04892 0.05425 0.05603 0.09249 0.09630 Eigenvalues --- 0.12702 0.12774 0.15965 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16107 0.21466 0.21966 Eigenvalues --- 0.22000 0.22478 0.27413 0.31740 0.32966 Eigenvalues --- 0.35496 0.35546 0.35554 0.35684 0.36473 Eigenvalues --- 0.36505 0.36728 0.36753 0.37002 0.37061 Eigenvalues --- 0.62799 0.63067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.47642835D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63716 0.14394 0.09721 0.04661 0.07507 Iteration 1 RMS(Cart)= 0.06976530 RMS(Int)= 0.00192118 Iteration 2 RMS(Cart)= 0.00273003 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05053 -0.00005 -0.00034 -0.00003 -0.00037 2.05016 R2 2.05465 -0.00014 -0.00080 0.00002 -0.00078 2.05387 R3 2.84988 0.00030 -0.00013 0.00055 0.00043 2.85031 R4 2.92680 0.00059 0.00516 -0.00002 0.00513 2.93193 R5 2.03521 -0.00011 -0.00002 -0.00022 -0.00024 2.03497 R6 2.48584 0.00030 0.00001 0.00035 0.00036 2.48619 R7 2.03103 -0.00008 -0.00030 -0.00005 -0.00036 2.03067 R8 2.02806 0.00004 0.00010 0.00006 0.00017 2.02823 R9 2.02806 0.00004 0.00010 0.00006 0.00017 2.02823 R10 2.03103 -0.00008 -0.00030 -0.00005 -0.00036 2.03067 R11 2.48584 0.00030 0.00001 0.00035 0.00036 2.48619 R12 2.03521 -0.00011 -0.00002 -0.00022 -0.00024 2.03497 R13 2.84988 0.00030 -0.00013 0.00055 0.00043 2.85031 R14 2.05053 -0.00005 -0.00034 -0.00003 -0.00037 2.05016 R15 2.05465 -0.00014 -0.00080 0.00002 -0.00078 2.05387 A1 1.87574 -0.00013 0.00047 -0.00056 -0.00009 1.87565 A2 1.91894 0.00015 0.00120 0.00018 0.00141 1.92035 A3 1.91204 0.00008 -0.00044 0.00008 -0.00034 1.91170 A4 1.90736 0.00001 0.00031 -0.00013 0.00017 1.90753 A5 1.89029 0.00029 0.00160 0.00023 0.00182 1.89211 A6 1.95746 -0.00039 -0.00302 0.00016 -0.00285 1.95460 A7 2.01103 0.00034 0.00028 0.00122 0.00151 2.01255 A8 2.18262 -0.00033 -0.00023 -0.00095 -0.00117 2.18145 A9 2.08952 0.00000 -0.00007 -0.00027 -0.00034 2.08918 A10 2.12703 0.00001 -0.00033 0.00015 -0.00018 2.12685 A11 2.12666 -0.00005 0.00011 -0.00027 -0.00015 2.12651 A12 2.02949 0.00004 0.00022 0.00012 0.00033 2.02982 A13 2.02949 0.00004 0.00022 0.00012 0.00033 2.02982 A14 2.12666 -0.00005 0.00011 -0.00027 -0.00015 2.12651 A15 2.12703 0.00001 -0.00033 0.00015 -0.00018 2.12685 A16 2.08952 0.00000 -0.00007 -0.00027 -0.00034 2.08918 A17 2.18262 -0.00033 -0.00023 -0.00095 -0.00117 2.18145 A18 2.01103 0.00034 0.00028 0.00122 0.00151 2.01255 A19 1.95746 -0.00039 -0.00302 0.00016 -0.00285 1.95460 A20 1.91204 0.00008 -0.00044 0.00008 -0.00034 1.91170 A21 1.89029 0.00029 0.00160 0.00023 0.00182 1.89211 A22 1.91894 0.00015 0.00120 0.00019 0.00141 1.92035 A23 1.90736 0.00001 0.00031 -0.00013 0.00017 1.90753 A24 1.87573 -0.00013 0.00047 -0.00056 -0.00009 1.87565 D1 -3.06177 -0.00007 -0.06604 0.00106 -0.06497 -3.12675 D2 0.08477 -0.00013 -0.07090 -0.00047 -0.07137 0.01340 D3 1.16657 -0.00001 -0.06750 0.00171 -0.06579 1.10078 D4 -1.97007 -0.00006 -0.07236 0.00018 -0.07218 -2.04225 D5 -0.92982 -0.00013 -0.06777 0.00141 -0.06637 -0.99619 D6 2.21672 -0.00018 -0.07263 -0.00012 -0.07276 2.14396 D7 1.04773 -0.00008 -0.04646 -0.00007 -0.04653 1.00120 D8 -3.09957 -0.00009 -0.04724 0.00033 -0.04691 3.13670 D9 -1.05856 -0.00004 -0.04600 -0.00016 -0.04618 -1.10474 D10 3.08874 -0.00002 -0.04523 -0.00057 -0.04580 3.04295 D11 -1.05856 -0.00004 -0.04600 -0.00017 -0.04618 -1.10474 D12 0.98245 0.00002 -0.04477 -0.00066 -0.04544 0.93701 D13 -1.08814 -0.00006 -0.04569 -0.00048 -0.04615 -1.13430 D14 1.04773 -0.00008 -0.04646 -0.00007 -0.04653 1.00120 D15 3.08874 -0.00002 -0.04523 -0.00057 -0.04579 3.04295 D16 -0.00959 0.00000 0.00626 -0.00088 0.00538 -0.00420 D17 3.13544 -0.00001 0.00619 -0.00131 0.00488 3.14031 D18 3.13716 -0.00006 0.00120 -0.00248 -0.00128 3.13589 D19 -0.00100 -0.00007 0.00113 -0.00291 -0.00178 -0.00278 D20 -0.00100 -0.00007 0.00113 -0.00291 -0.00178 -0.00278 D21 3.13543 -0.00001 0.00619 -0.00131 0.00488 3.14031 D22 3.13716 -0.00006 0.00120 -0.00248 -0.00128 3.13588 D23 -0.00959 0.00000 0.00626 -0.00088 0.00538 -0.00421 D24 2.21674 -0.00018 -0.07264 -0.00012 -0.07276 2.14397 D25 0.08478 -0.00013 -0.07090 -0.00047 -0.07137 0.01341 D26 -1.97005 -0.00006 -0.07237 0.00017 -0.07219 -2.04225 D27 -0.92981 -0.00013 -0.06778 0.00141 -0.06637 -0.99618 D28 -3.06176 -0.00007 -0.06604 0.00106 -0.06498 -3.12674 D29 1.16659 -0.00001 -0.06750 0.00171 -0.06580 1.10079 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.267048 0.001800 NO RMS Displacement 0.070537 0.001200 NO Predicted change in Energy=-4.948534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143396 0.040689 0.051976 2 1 0 -0.208218 -0.006462 1.133908 3 1 0 0.910898 0.038360 -0.212074 4 6 0 -0.779719 1.313274 -0.448669 5 1 0 -0.775073 1.440593 -1.517963 6 6 0 -1.319548 2.238150 0.315589 7 1 0 -1.347801 2.144254 1.385689 8 1 0 -1.758514 3.127103 -0.095541 9 1 0 -4.275716 -1.555122 -0.586671 10 6 0 -3.271262 -1.447266 -0.949157 11 1 0 -3.152403 -1.402408 -2.016204 12 6 0 -2.242952 -1.370971 -0.132053 13 1 0 -2.402605 -1.414403 0.932018 14 6 0 -0.805280 -1.220716 -0.562805 15 1 0 -0.744856 -1.171184 -1.644885 16 1 0 -0.241833 -2.093818 -0.244237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084897 0.000000 3 H 1.086860 1.751028 0.000000 4 C 1.508318 2.138426 2.130627 0.000000 5 H 2.196237 3.073714 2.552274 1.076858 0.000000 6 C 2.506324 2.634955 3.176853 1.315637 2.072309 7 H 2.766653 2.446962 3.476976 2.092394 3.042098 8 H 3.486592 3.705968 4.084077 2.091104 2.415525 9 H 4.475550 4.680093 5.438793 4.524238 4.700650 10 C 3.605527 3.974583 4.498982 3.752180 3.859304 11 H 3.926069 4.532118 4.673448 3.932140 3.739331 12 C 2.536688 2.757659 3.455342 3.073511 3.461258 13 H 2.827683 2.615031 3.794570 3.461253 4.099057 14 C 1.551511 2.170191 2.157209 2.536688 2.827685 15 H 2.170191 3.060433 2.501493 2.757659 2.615034 16 H 2.157209 2.501493 2.424047 3.455342 3.794572 6 7 8 9 10 6 C 0.000000 7 H 1.074584 0.000000 8 H 1.073292 1.824478 0.000000 9 H 4.893047 5.113538 5.338609 0.000000 10 C 4.357874 4.695768 4.893048 1.073292 0.000000 11 H 4.695773 5.235292 5.113545 1.824478 1.074584 12 C 3.752175 3.932130 4.524233 2.091104 1.315637 13 H 3.859292 3.739314 4.700639 2.415525 2.072309 14 C 3.605524 3.926064 4.475547 3.486592 2.506324 15 H 3.974581 4.532114 4.680091 3.705968 2.634955 16 H 4.498980 4.673444 5.438791 4.084074 3.176851 11 12 13 14 15 11 H 0.000000 12 C 2.092394 0.000000 13 H 3.042097 1.076858 0.000000 14 C 2.766653 1.508318 2.196237 0.000000 15 H 2.446962 2.138426 3.073714 1.084897 0.000000 16 H 3.476972 2.130627 2.552277 1.086860 1.751028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759914 1.076931 -0.155977 2 1 0 0.909651 1.074428 -1.230488 3 1 0 1.189776 1.997045 0.231156 4 6 0 1.464247 -0.102683 0.466479 5 1 0 1.358622 -0.190844 1.534512 6 6 0 2.170230 -0.994586 -0.194580 7 1 0 2.294018 -0.943054 -1.260765 8 1 0 2.652277 -1.815552 0.301003 9 1 0 -2.652281 -1.815549 -0.301000 10 6 0 -2.170234 -0.994582 0.194581 11 1 0 -2.294028 -0.943044 1.260765 12 6 0 -1.464244 -0.102685 -0.466478 13 1 0 -1.358614 -0.190852 -1.534510 14 6 0 -0.759912 1.076930 0.155975 15 1 0 -0.909649 1.074430 1.230487 16 1 0 -1.189775 1.997044 -0.231160 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6978695 2.2031506 1.7914884 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8174927803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691662108 A.U. after 12 cycles Convg = 0.2485D-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 -0.000087204 -0.000096661 -0.000129005 2 1 -0.000023667 0.000033946 0.000010658 3 1 0.000030122 -0.000008567 -0.000033319 4 6 -0.000089746 -0.000069373 0.000104908 5 1 0.000028924 -0.000004234 0.000010086 6 6 0.000079273 0.000028430 0.000011151 7 1 0.000019381 0.000010385 -0.000007565 8 1 -0.000018732 -0.000009880 0.000000135 9 1 -0.000001964 0.000021076 -0.000000822 10 6 0.000020045 -0.000082159 -0.000007824 11 1 0.000001496 -0.000021692 0.000008273 12 6 0.000014543 0.000110127 -0.000107520 13 1 0.000019850 -0.000022203 -0.000008381 14 6 0.000026552 0.000129445 0.000126946 15 1 -0.000040750 0.000000890 -0.000012786 16 1 0.000021876 -0.000019529 0.000035066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129445 RMS 0.000054217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000144609 RMS 0.000045941 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -3.49D-05 DEPred=-4.95D-05 R= 7.05D-01 SS= 1.41D+00 RLast= 2.77D-01 DXNew= 3.0498D+00 8.2961D-01 Trust test= 7.05D-01 RLast= 2.77D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00170 0.00354 0.00685 0.01736 0.02294 Eigenvalues --- 0.03193 0.03193 0.03200 0.04137 0.04482 Eigenvalues --- 0.04902 0.05427 0.05630 0.09225 0.09610 Eigenvalues --- 0.12757 0.12772 0.15963 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16098 0.21387 0.21962 Eigenvalues --- 0.22000 0.22265 0.27316 0.31740 0.33052 Eigenvalues --- 0.35496 0.35546 0.35555 0.35690 0.36472 Eigenvalues --- 0.36486 0.36728 0.36750 0.37002 0.37046 Eigenvalues --- 0.62799 0.62933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.51289714D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76636 0.22753 0.03940 0.00493 -0.03822 Iteration 1 RMS(Cart)= 0.01925483 RMS(Int)= 0.00014570 Iteration 2 RMS(Cart)= 0.00020030 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05016 0.00001 0.00010 -0.00002 0.00008 2.05024 R2 2.05387 0.00004 0.00020 0.00000 0.00020 2.05407 R3 2.85031 -0.00009 -0.00014 0.00006 -0.00008 2.85023 R4 2.93193 -0.00013 -0.00135 0.00020 -0.00115 2.93078 R5 2.03497 -0.00001 0.00006 -0.00011 -0.00004 2.03492 R6 2.48619 -0.00001 -0.00008 0.00011 0.00002 2.48622 R7 2.03067 -0.00001 0.00008 -0.00007 0.00002 2.03069 R8 2.02823 0.00000 -0.00004 0.00002 -0.00001 2.02821 R9 2.02823 0.00000 -0.00004 0.00002 -0.00001 2.02821 R10 2.03067 -0.00001 0.00008 -0.00007 0.00002 2.03069 R11 2.48619 -0.00001 -0.00008 0.00011 0.00002 2.48622 R12 2.03497 -0.00001 0.00006 -0.00011 -0.00004 2.03492 R13 2.85031 -0.00009 -0.00014 0.00006 -0.00008 2.85023 R14 2.05016 0.00001 0.00010 -0.00002 0.00008 2.05024 R15 2.05387 0.00004 0.00020 0.00000 0.00020 2.05407 A1 1.87565 0.00003 -0.00003 -0.00007 -0.00010 1.87555 A2 1.92035 -0.00010 -0.00027 -0.00051 -0.00078 1.91957 A3 1.91170 0.00001 0.00018 0.00011 0.00029 1.91199 A4 1.90753 -0.00001 -0.00013 0.00010 -0.00003 1.90750 A5 1.89211 -0.00008 -0.00060 0.00025 -0.00035 1.89176 A6 1.95460 0.00014 0.00081 0.00013 0.00094 1.95554 A7 2.01255 -0.00002 -0.00031 0.00032 0.00001 2.01256 A8 2.18145 0.00000 0.00021 -0.00031 -0.00010 2.18136 A9 2.08918 0.00002 0.00009 -0.00001 0.00009 2.08927 A10 2.12685 0.00000 0.00007 -0.00001 0.00006 2.12691 A11 2.12651 0.00000 0.00002 -0.00004 -0.00002 2.12649 A12 2.02982 0.00000 -0.00009 0.00005 -0.00004 2.02978 A13 2.02982 0.00000 -0.00009 0.00005 -0.00004 2.02978 A14 2.12651 0.00000 0.00002 -0.00004 -0.00002 2.12649 A15 2.12685 0.00000 0.00007 -0.00001 0.00006 2.12691 A16 2.08918 0.00002 0.00009 -0.00001 0.00009 2.08927 A17 2.18145 0.00000 0.00021 -0.00031 -0.00010 2.18136 A18 2.01255 -0.00002 -0.00031 0.00032 0.00001 2.01256 A19 1.95460 0.00014 0.00081 0.00013 0.00094 1.95554 A20 1.91170 0.00001 0.00018 0.00011 0.00029 1.91199 A21 1.89211 -0.00008 -0.00060 0.00025 -0.00035 1.89176 A22 1.92035 -0.00010 -0.00027 -0.00051 -0.00078 1.91956 A23 1.90753 -0.00001 -0.00013 0.00010 -0.00003 1.90750 A24 1.87565 0.00003 -0.00003 -0.00007 -0.00010 1.87555 D1 -3.12675 -0.00001 0.01629 -0.00020 0.01609 -3.11066 D2 0.01340 0.00002 0.01800 0.00033 0.01833 0.03173 D3 1.10078 0.00001 0.01656 0.00013 0.01669 1.11747 D4 -2.04225 0.00005 0.01827 0.00065 0.01893 -2.02333 D5 -0.99619 0.00003 0.01688 -0.00033 0.01655 -0.97964 D6 2.14396 0.00007 0.01859 0.00020 0.01879 2.16275 D7 1.00120 0.00003 0.01341 0.00030 0.01371 1.01491 D8 3.13670 0.00001 0.01373 -0.00018 0.01355 -3.13293 D9 -1.10474 0.00000 0.01346 -0.00006 0.01340 -1.09134 D10 3.04295 0.00003 0.01313 0.00042 0.01356 3.05651 D11 -1.10474 0.00000 0.01346 -0.00006 0.01340 -1.09134 D12 0.93701 0.00000 0.01318 0.00006 0.01324 0.95025 D13 -1.13430 0.00005 0.01308 0.00079 0.01387 -1.12043 D14 1.00120 0.00003 0.01341 0.00030 0.01371 1.01491 D15 3.04295 0.00003 0.01313 0.00042 0.01356 3.05651 D16 -0.00420 0.00000 -0.00142 -0.00013 -0.00155 -0.00576 D17 3.14031 0.00000 -0.00128 -0.00010 -0.00138 3.13893 D18 3.13589 0.00004 0.00036 0.00042 0.00078 3.13666 D19 -0.00278 0.00004 0.00050 0.00045 0.00095 -0.00183 D20 -0.00278 0.00004 0.00050 0.00045 0.00095 -0.00183 D21 3.14031 0.00000 -0.00128 -0.00010 -0.00138 3.13893 D22 3.13588 0.00004 0.00036 0.00042 0.00078 3.13666 D23 -0.00421 0.00000 -0.00142 -0.00013 -0.00155 -0.00576 D24 2.14397 0.00007 0.01859 0.00019 0.01879 2.16276 D25 0.01341 0.00002 0.01800 0.00032 0.01833 0.03174 D26 -2.04225 0.00005 0.01827 0.00065 0.01893 -2.02332 D27 -0.99618 0.00003 0.01688 -0.00033 0.01655 -0.97963 D28 -3.12674 -0.00001 0.01629 -0.00020 0.01609 -3.11065 D29 1.10079 0.00001 0.01657 0.00012 0.01669 1.11748 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.071607 0.001800 NO RMS Displacement 0.019214 0.001200 NO Predicted change in Energy=-4.368079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145818 0.042422 0.050253 2 1 0 -0.203308 -0.005719 1.132598 3 1 0 0.906823 0.042713 -0.220753 4 6 0 -0.787946 1.314558 -0.443947 5 1 0 -0.804948 1.436221 -1.513751 6 6 0 -1.306534 2.246420 0.326529 7 1 0 -1.312289 2.158611 1.397512 8 1 0 -1.749852 3.135280 -0.080088 9 1 0 -4.277023 -1.567278 -0.601876 10 6 0 -3.270508 -1.462986 -0.959633 11 1 0 -3.144418 -1.440300 -2.026561 12 6 0 -2.248269 -1.364927 -0.137232 13 1 0 -2.415030 -1.387143 0.926380 14 6 0 -0.808140 -1.219591 -0.561259 15 1 0 -0.742866 -1.175662 -1.643342 16 1 0 -0.248150 -2.092547 -0.235908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084940 0.000000 3 H 1.086966 1.751084 0.000000 4 C 1.508274 2.137856 2.130645 0.000000 5 H 2.196186 3.073162 2.558098 1.076834 0.000000 6 C 2.506231 2.634195 3.170929 1.315649 2.072351 7 H 2.766589 2.446291 3.467025 2.092446 3.042153 8 H 3.486500 3.705169 4.079421 2.091096 2.415582 9 H 4.481436 4.694893 5.441469 4.528088 4.680580 10 C 3.612452 3.988580 4.501462 3.760824 3.845963 11 H 3.937414 4.548454 4.676839 3.955613 3.743057 12 C 2.536943 2.764377 3.455869 3.066962 3.438664 13 H 2.821449 2.615831 3.794088 3.438660 4.064233 14 C 1.550901 2.169898 2.156491 2.536943 2.821451 15 H 2.169898 3.060348 2.495931 2.764376 2.615833 16 H 2.156491 2.495931 2.427659 3.455869 3.794089 6 7 8 9 10 6 C 0.000000 7 H 1.074593 0.000000 8 H 1.073285 1.824458 0.000000 9 H 4.922401 5.164248 5.364039 0.000000 10 C 4.389885 4.744124 4.922402 1.073285 0.000000 11 H 4.744128 5.294633 5.164253 1.824458 1.074593 12 C 3.760819 3.955605 4.528084 2.091096 1.315649 13 H 3.845954 3.743043 4.680571 2.415582 2.072351 14 C 3.612449 3.937410 4.481433 3.486500 2.506231 15 H 3.988578 4.548451 4.694891 3.705169 2.634195 16 H 4.501460 4.676836 5.441467 4.079419 3.170927 11 12 13 14 15 11 H 0.000000 12 C 2.092446 0.000000 13 H 3.042153 1.076834 0.000000 14 C 2.766589 1.508274 2.196186 0.000000 15 H 2.446291 2.137856 3.073162 1.084940 0.000000 16 H 3.467021 2.130644 2.558100 1.086967 1.751084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760710 1.074552 -0.150484 2 1 0 0.918441 1.078978 -1.223888 3 1 0 1.188674 1.991760 0.245840 4 6 0 1.460196 -0.109761 0.468396 5 1 0 1.334267 -0.214277 1.532723 6 6 0 2.186584 -0.986130 -0.191353 7 1 0 2.331509 -0.917688 -1.253927 8 1 0 2.664998 -1.810743 0.301671 9 1 0 -2.665001 -1.810741 -0.301669 10 6 0 -2.186587 -0.986127 0.191354 11 1 0 -2.331517 -0.917680 1.253927 12 6 0 -1.460194 -0.109763 -0.468396 13 1 0 -1.334261 -0.214284 -1.532721 14 6 0 -0.760708 1.074552 0.150483 15 1 0 -0.918439 1.078980 1.223887 16 1 0 -1.188673 1.991759 -0.245843 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7441818 2.1865189 1.7838081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7345034745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667010 A.U. after 10 cycles Convg = 0.1896D-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 -0.000005616 -0.000031822 0.000009701 2 1 0.000000284 -0.000003666 0.000003940 3 1 -0.000007038 -0.000003013 -0.000001266 4 6 0.000002874 -0.000001628 -0.000036503 5 1 -0.000007660 0.000005991 0.000003602 6 6 -0.000009053 -0.000002399 0.000014436 7 1 0.000001872 -0.000001493 -0.000001580 8 1 0.000004622 0.000001027 -0.000001925 9 1 0.000001564 -0.000004374 0.000002135 10 6 -0.000002188 0.000008515 -0.000014814 11 1 0.000002190 -0.000000715 0.000001718 12 6 0.000001043 -0.000000484 0.000036617 13 1 -0.000009001 0.000003003 -0.000004152 14 6 0.000024063 0.000021829 -0.000009088 15 1 0.000003429 0.000001645 -0.000003813 16 1 -0.000001386 0.000007583 0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036617 RMS 0.000011196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042313 RMS 0.000008325 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -4.90D-06 DEPred=-4.37D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 7.34D-02 DXNew= 3.0498D+00 2.2019D-01 Trust test= 1.12D+00 RLast= 7.34D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00155 0.00359 0.00685 0.01736 0.02313 Eigenvalues --- 0.03193 0.03193 0.03228 0.04131 0.04471 Eigenvalues --- 0.04897 0.05425 0.05633 0.09234 0.09611 Eigenvalues --- 0.12753 0.12763 0.15957 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.21046 0.21963 Eigenvalues --- 0.22000 0.22123 0.27369 0.31740 0.33096 Eigenvalues --- 0.35496 0.35546 0.35554 0.35712 0.36459 Eigenvalues --- 0.36475 0.36728 0.36750 0.37001 0.37030 Eigenvalues --- 0.62799 0.62817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.58701775D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03465 0.00628 -0.02027 -0.01602 -0.00465 Iteration 1 RMS(Cart)= 0.00098466 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05024 0.00000 0.00000 0.00002 0.00001 2.05025 R2 2.05407 -0.00001 0.00002 -0.00003 -0.00001 2.05406 R3 2.85023 0.00001 0.00002 0.00002 0.00004 2.85027 R4 2.93078 -0.00004 -0.00007 -0.00012 -0.00019 2.93059 R5 2.03492 0.00000 -0.00002 0.00000 -0.00001 2.03491 R6 2.48622 0.00001 0.00002 -0.00001 0.00001 2.48623 R7 2.03069 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03069 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48622 0.00001 0.00002 -0.00001 0.00001 2.48623 R12 2.03492 0.00000 -0.00002 0.00000 -0.00001 2.03491 R13 2.85023 0.00001 0.00002 0.00002 0.00004 2.85027 R14 2.05024 0.00000 0.00000 0.00002 0.00001 2.05025 R15 2.05407 -0.00001 0.00002 -0.00003 -0.00001 2.05406 A1 1.87555 0.00000 -0.00003 0.00004 0.00001 1.87555 A2 1.91957 0.00001 -0.00003 0.00004 0.00001 1.91958 A3 1.91199 0.00000 0.00000 0.00002 0.00002 1.91202 A4 1.90750 0.00001 0.00001 -0.00001 0.00001 1.90750 A5 1.89176 0.00000 -0.00001 -0.00003 -0.00003 1.89173 A6 1.95554 -0.00001 0.00005 -0.00006 -0.00001 1.95553 A7 2.01256 0.00002 0.00006 0.00007 0.00013 2.01269 A8 2.18136 -0.00002 -0.00005 -0.00007 -0.00012 2.18124 A9 2.08927 0.00000 -0.00001 0.00000 -0.00001 2.08926 A10 2.12691 0.00000 0.00001 -0.00001 -0.00001 2.12690 A11 2.12649 0.00000 -0.00001 0.00000 -0.00001 2.12647 A12 2.02978 0.00000 0.00000 0.00002 0.00002 2.02980 A13 2.02978 0.00000 0.00000 0.00002 0.00002 2.02980 A14 2.12649 0.00000 -0.00001 0.00000 -0.00001 2.12647 A15 2.12691 0.00000 0.00001 -0.00001 -0.00001 2.12690 A16 2.08927 0.00000 -0.00001 0.00000 -0.00001 2.08926 A17 2.18136 -0.00002 -0.00005 -0.00007 -0.00012 2.18124 A18 2.01256 0.00002 0.00006 0.00007 0.00013 2.01269 A19 1.95554 -0.00001 0.00005 -0.00006 -0.00001 1.95553 A20 1.91199 0.00000 0.00000 0.00002 0.00002 1.91202 A21 1.89176 0.00000 -0.00001 -0.00003 -0.00003 1.89173 A22 1.91956 0.00001 -0.00003 0.00004 0.00001 1.91958 A23 1.90750 0.00001 0.00001 -0.00001 0.00001 1.90750 A24 1.87555 0.00000 -0.00003 0.00004 0.00001 1.87555 D1 -3.11066 0.00000 0.00088 -0.00002 0.00085 -3.10981 D2 0.03173 0.00000 0.00091 -0.00006 0.00086 0.03258 D3 1.11747 0.00000 0.00092 -0.00008 0.00084 1.11831 D4 -2.02333 0.00000 0.00096 -0.00012 0.00084 -2.02249 D5 -0.97964 0.00000 0.00089 0.00000 0.00088 -0.97875 D6 2.16275 0.00000 0.00093 -0.00004 0.00089 2.16364 D7 1.01491 0.00000 0.00058 0.00022 0.00080 1.01572 D8 -3.13293 0.00000 0.00058 0.00025 0.00083 -3.13210 D9 -1.09134 0.00000 0.00054 0.00029 0.00083 -1.09051 D10 3.05651 0.00000 0.00054 0.00026 0.00080 3.05731 D11 -1.09134 0.00000 0.00054 0.00029 0.00083 -1.09051 D12 0.95025 0.00000 0.00050 0.00033 0.00083 0.95108 D13 -1.12043 0.00000 0.00059 0.00020 0.00078 -1.11964 D14 1.01491 0.00000 0.00058 0.00022 0.00080 1.01572 D15 3.05651 0.00000 0.00054 0.00026 0.00080 3.05731 D16 -0.00576 0.00000 -0.00007 0.00004 -0.00002 -0.00578 D17 3.13893 0.00000 -0.00018 0.00007 -0.00011 3.13882 D18 3.13666 0.00000 -0.00003 0.00001 -0.00002 3.13664 D19 -0.00183 0.00000 -0.00014 0.00003 -0.00011 -0.00194 D20 -0.00183 0.00000 -0.00014 0.00003 -0.00011 -0.00194 D21 3.13893 0.00000 -0.00018 0.00007 -0.00011 3.13882 D22 3.13666 0.00000 -0.00003 0.00001 -0.00002 3.13664 D23 -0.00576 0.00000 -0.00007 0.00004 -0.00002 -0.00578 D24 2.16276 0.00000 0.00093 -0.00004 0.00088 2.16364 D25 0.03174 0.00000 0.00091 -0.00006 0.00085 0.03259 D26 -2.02332 0.00000 0.00096 -0.00012 0.00084 -2.02248 D27 -0.97963 0.00000 0.00089 -0.00001 0.00088 -0.97875 D28 -3.11065 0.00000 0.00087 -0.00002 0.00085 -3.10980 D29 1.11748 0.00000 0.00092 -0.00008 0.00083 1.11831 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003380 0.001800 NO RMS Displacement 0.000985 0.001200 YES Predicted change in Energy=-1.003186D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145905 0.042467 0.050125 2 1 0 -0.202936 -0.005712 1.132500 3 1 0 0.906615 0.042906 -0.221327 4 6 0 -0.788436 1.314534 -0.443795 5 1 0 -0.806695 1.435947 -1.513600 6 6 0 -1.305993 2.246654 0.327074 7 1 0 -1.310500 2.159088 1.398081 8 1 0 -1.749591 3.135513 -0.079239 9 1 0 -4.277031 -1.567648 -0.602717 10 6 0 -3.270380 -1.463581 -0.960156 11 1 0 -3.143812 -1.442072 -2.027049 12 6 0 -2.248508 -1.364509 -0.137408 13 1 0 -2.415746 -1.385538 0.926145 14 6 0 -0.808232 -1.219539 -0.561137 15 1 0 -0.742673 -1.175975 -1.643225 16 1 0 -0.248454 -2.092463 -0.235351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084947 0.000000 3 H 1.086961 1.751089 0.000000 4 C 1.508296 2.137888 2.130664 0.000000 5 H 2.196284 3.073231 2.558508 1.076827 0.000000 6 C 2.506181 2.634122 3.170628 1.315656 2.072347 7 H 2.766470 2.446139 3.466454 2.092445 3.042143 8 H 3.486470 3.705098 4.079195 2.091096 2.415567 9 H 4.481615 4.695623 5.441464 4.527971 4.679158 10 C 3.612643 3.989211 4.501406 3.760930 3.844907 11 H 3.937760 4.549135 4.676724 3.956433 3.742825 12 C 2.536866 2.764663 3.455816 3.066424 3.437336 13 H 2.821133 2.615919 3.794104 3.437334 4.062287 14 C 1.550799 2.169830 2.156372 2.536866 2.821134 15 H 2.169830 3.060307 2.495519 2.764663 2.615920 16 H 2.156372 2.495519 2.427794 3.455815 3.794105 6 7 8 9 10 6 C 0.000000 7 H 1.074590 0.000000 8 H 1.073284 1.824467 0.000000 9 H 4.923461 5.166436 5.364858 0.000000 10 C 4.391084 4.746171 4.923462 1.073284 0.000000 11 H 4.746174 5.297254 5.166439 1.824467 1.074590 12 C 3.760927 3.956428 4.527968 2.091096 1.315656 13 H 3.844900 3.742816 4.679152 2.415567 2.072347 14 C 3.612642 3.937757 4.481614 3.486470 2.506181 15 H 3.989209 4.549133 4.695621 3.705098 2.634122 16 H 4.501405 4.676722 5.441463 4.079194 3.170626 11 12 13 14 15 11 H 0.000000 12 C 2.092445 0.000000 13 H 3.042143 1.076827 0.000000 14 C 2.766470 1.508296 2.196284 0.000000 15 H 2.446139 2.137888 3.073231 1.084947 0.000000 16 H 3.466452 2.130664 2.558510 1.086961 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760720 1.074480 -0.150169 2 1 0 0.918908 1.079330 -1.223511 3 1 0 1.188562 1.991498 0.246709 4 6 0 1.459863 -0.110147 0.468553 5 1 0 1.332870 -0.215650 1.532648 6 6 0 2.187198 -0.985719 -0.191225 7 1 0 2.333181 -0.916296 -1.253587 8 1 0 2.665420 -1.810569 0.301589 9 1 0 -2.665422 -1.810567 -0.301587 10 6 0 -2.187200 -0.985717 0.191225 11 1 0 -2.333186 -0.916291 1.253587 12 6 0 -1.459861 -0.110148 -0.468553 13 1 0 -1.332865 -0.215654 -1.532647 14 6 0 -0.760719 1.074480 0.150168 15 1 0 -0.918907 1.079331 1.223510 16 1 0 -1.188562 1.991497 -0.246711 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7461532 2.1860259 1.7836283 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7347090320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667019 A.U. after 8 cycles Convg = 0.6303D-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 0.000006285 -0.000001569 0.000000562 2 1 -0.000000772 0.000002750 -0.000002042 3 1 0.000000824 0.000001630 0.000002252 4 6 0.000000917 0.000004399 -0.000003362 5 1 0.000000418 -0.000000723 0.000000999 6 6 -0.000003875 0.000000949 0.000001626 7 1 0.000000144 -0.000000253 0.000000137 8 1 0.000000272 0.000000628 0.000000121 9 1 -0.000000373 -0.000000568 -0.000000124 10 6 -0.000002824 0.000002686 -0.000001851 11 1 0.000000298 0.000000013 -0.000000122 12 6 -0.000003351 -0.000003085 0.000003275 13 1 0.000000887 0.000000005 -0.000000951 14 6 0.000004772 -0.000004418 -0.000000196 15 1 -0.000002825 -0.000000811 0.000001923 16 1 -0.000000796 -0.000001632 -0.000002247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000002192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008271 RMS 0.000001873 Search for a local minimum. Step number 13 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 8 9 10 11 12 13 DE= -8.74D-09 DEPred=-1.00D-08 R= 8.71D-01 Trust test= 8.71D-01 RLast= 3.86D-03 DXMaxT set to 1.81D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00157 0.00357 0.00685 0.01736 0.02331 Eigenvalues --- 0.03193 0.03193 0.03267 0.04132 0.04545 Eigenvalues --- 0.04861 0.05425 0.05636 0.09234 0.09729 Eigenvalues --- 0.12619 0.12763 0.15928 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16181 0.20270 0.21963 Eigenvalues --- 0.22000 0.22106 0.28143 0.31740 0.33215 Eigenvalues --- 0.35496 0.35546 0.35557 0.35877 0.36469 Eigenvalues --- 0.36477 0.36728 0.36757 0.37001 0.37018 Eigenvalues --- 0.62594 0.62799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.24877220D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.89277 0.11884 -0.00318 -0.00844 0.00001 Iteration 1 RMS(Cart)= 0.00047530 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05025 0.00000 0.00000 0.00000 -0.00001 2.05025 R2 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R3 2.85027 0.00001 0.00000 0.00001 0.00001 2.85028 R4 2.93059 0.00001 0.00005 -0.00001 0.00004 2.93063 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.85027 0.00001 0.00000 0.00001 0.00001 2.85028 R14 2.05025 0.00000 0.00000 0.00000 -0.00001 2.05025 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 A1 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A2 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A3 1.91202 0.00000 0.00000 0.00000 -0.00001 1.91201 A4 1.90750 0.00000 0.00000 0.00001 0.00001 1.90751 A5 1.89173 0.00000 0.00002 0.00002 0.00003 1.89176 A6 1.95553 0.00000 -0.00001 0.00000 -0.00001 1.95552 A7 2.01269 0.00000 0.00000 0.00000 0.00000 2.01268 A8 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A9 2.08926 0.00000 0.00000 0.00001 0.00000 2.08926 A10 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A11 2.12647 0.00000 0.00000 0.00000 0.00000 2.12648 A12 2.02980 0.00000 0.00000 0.00000 0.00000 2.02981 A13 2.02980 0.00000 0.00000 0.00000 0.00000 2.02981 A14 2.12647 0.00000 0.00000 0.00000 0.00000 2.12648 A15 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A16 2.08926 0.00000 0.00000 0.00001 0.00000 2.08926 A17 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A18 2.01269 0.00000 0.00000 0.00000 0.00000 2.01268 A19 1.95553 0.00000 -0.00001 0.00000 -0.00001 1.95552 A20 1.91202 0.00000 0.00000 0.00000 -0.00001 1.91201 A21 1.89173 0.00000 0.00002 0.00002 0.00003 1.89176 A22 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A23 1.90750 0.00000 0.00000 0.00001 0.00001 1.90751 A24 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 D1 -3.10981 0.00000 -0.00045 0.00004 -0.00042 -3.11022 D2 0.03258 0.00000 -0.00048 0.00002 -0.00046 0.03212 D3 1.11831 0.00000 -0.00045 0.00004 -0.00041 1.11790 D4 -2.02249 0.00000 -0.00048 0.00003 -0.00045 -2.02294 D5 -0.97875 0.00000 -0.00046 0.00002 -0.00045 -0.97920 D6 2.16364 0.00000 -0.00049 0.00000 -0.00049 2.16315 D7 1.01572 0.00000 -0.00032 -0.00003 -0.00035 1.01537 D8 -3.13210 0.00000 -0.00033 -0.00006 -0.00039 -3.13249 D9 -1.09051 0.00000 -0.00032 -0.00005 -0.00037 -1.09088 D10 3.05731 0.00000 -0.00032 -0.00001 -0.00033 3.05698 D11 -1.09051 0.00000 -0.00032 -0.00005 -0.00037 -1.09088 D12 0.95108 0.00000 -0.00032 -0.00003 -0.00035 0.95073 D13 -1.11964 0.00000 -0.00031 0.00001 -0.00031 -1.11995 D14 1.01572 0.00000 -0.00032 -0.00003 -0.00035 1.01537 D15 3.05731 0.00000 -0.00032 -0.00001 -0.00033 3.05698 D16 -0.00578 0.00000 0.00003 0.00001 0.00004 -0.00574 D17 3.13882 0.00000 0.00004 -0.00001 0.00003 3.13885 D18 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D19 -0.00194 0.00000 0.00001 -0.00002 -0.00002 -0.00195 D20 -0.00194 0.00000 0.00001 -0.00002 -0.00002 -0.00195 D21 3.13882 0.00000 0.00004 -0.00001 0.00003 3.13885 D22 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D23 -0.00578 0.00000 0.00003 0.00001 0.00004 -0.00574 D24 2.16364 0.00000 -0.00049 0.00000 -0.00049 2.16315 D25 0.03259 0.00000 -0.00048 0.00002 -0.00046 0.03213 D26 -2.02248 0.00000 -0.00048 0.00002 -0.00046 -2.02294 D27 -0.97875 0.00000 -0.00046 0.00001 -0.00045 -0.97920 D28 -3.10980 0.00000 -0.00045 0.00004 -0.00042 -3.11022 D29 1.11831 0.00000 -0.00045 0.00004 -0.00041 1.11790 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001774 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-4.026269D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3157 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(10,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5083 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9836 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5505 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2918 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.3879 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.0435 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.3184 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.9758 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7058 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8626 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.838 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2992 -DE/DX = 0.0 ! ! A13 A(9,10,11) 116.2992 -DE/DX = 0.0 ! ! A14 A(9,10,12) 121.838 -DE/DX = 0.0 ! ! A15 A(11,10,12) 121.8626 -DE/DX = 0.0 ! ! A16 A(10,12,13) 119.7058 -DE/DX = 0.0 ! ! A17 A(10,12,14) 124.9758 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3184 -DE/DX = 0.0 ! ! A19 A(1,14,12) 112.0436 -DE/DX = 0.0 ! ! A20 A(1,14,15) 109.5505 -DE/DX = 0.0 ! ! A21 A(1,14,16) 108.3879 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.9836 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.2918 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4612 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -178.1787 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.8669 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 64.0743 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -115.88 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -56.0784 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 123.9673 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 58.1964 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -179.4564 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -62.4817 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 175.171 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -62.4817 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 54.4929 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -64.1509 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 58.1964 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 175.171 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.3312 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 179.8414 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.7163 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -0.111 -DE/DX = 0.0 ! ! D20 D(9,10,12,13) -0.111 -DE/DX = 0.0 ! ! D21 D(9,10,12,14) 179.8414 -DE/DX = 0.0 ! ! D22 D(11,10,12,13) 179.7163 -DE/DX = 0.0 ! ! D23 D(11,10,12,14) -0.3313 -DE/DX = 0.0 ! ! D24 D(10,12,14,1) 123.9675 -DE/DX = 0.0 ! ! D25 D(10,12,14,15) 1.8672 -DE/DX = 0.0 ! ! D26 D(10,12,14,16) -115.8798 -DE/DX = 0.0 ! ! D27 D(13,12,14,1) -56.0782 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -178.1785 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 64.0745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145905 0.042467 0.050125 2 1 0 -0.202936 -0.005712 1.132500 3 1 0 0.906615 0.042906 -0.221327 4 6 0 -0.788436 1.314534 -0.443795 5 1 0 -0.806695 1.435947 -1.513600 6 6 0 -1.305993 2.246654 0.327074 7 1 0 -1.310500 2.159088 1.398081 8 1 0 -1.749591 3.135513 -0.079239 9 1 0 -4.277031 -1.567648 -0.602717 10 6 0 -3.270380 -1.463581 -0.960156 11 1 0 -3.143812 -1.442072 -2.027049 12 6 0 -2.248508 -1.364509 -0.137408 13 1 0 -2.415746 -1.385538 0.926145 14 6 0 -0.808232 -1.219539 -0.561137 15 1 0 -0.742673 -1.175975 -1.643225 16 1 0 -0.248454 -2.092463 -0.235351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084947 0.000000 3 H 1.086961 1.751089 0.000000 4 C 1.508296 2.137888 2.130664 0.000000 5 H 2.196284 3.073231 2.558508 1.076827 0.000000 6 C 2.506181 2.634122 3.170628 1.315656 2.072347 7 H 2.766470 2.446139 3.466454 2.092445 3.042143 8 H 3.486470 3.705098 4.079195 2.091096 2.415567 9 H 4.481615 4.695623 5.441464 4.527971 4.679158 10 C 3.612643 3.989211 4.501406 3.760930 3.844907 11 H 3.937760 4.549135 4.676724 3.956433 3.742825 12 C 2.536866 2.764663 3.455816 3.066424 3.437336 13 H 2.821133 2.615919 3.794104 3.437334 4.062287 14 C 1.550799 2.169830 2.156372 2.536866 2.821134 15 H 2.169830 3.060307 2.495519 2.764663 2.615920 16 H 2.156372 2.495519 2.427794 3.455815 3.794105 6 7 8 9 10 6 C 0.000000 7 H 1.074590 0.000000 8 H 1.073284 1.824467 0.000000 9 H 4.923461 5.166436 5.364858 0.000000 10 C 4.391084 4.746171 4.923462 1.073284 0.000000 11 H 4.746174 5.297254 5.166439 1.824467 1.074590 12 C 3.760927 3.956428 4.527968 2.091096 1.315656 13 H 3.844900 3.742816 4.679152 2.415567 2.072347 14 C 3.612642 3.937757 4.481614 3.486470 2.506181 15 H 3.989209 4.549133 4.695621 3.705098 2.634122 16 H 4.501405 4.676722 5.441463 4.079194 3.170626 11 12 13 14 15 11 H 0.000000 12 C 2.092445 0.000000 13 H 3.042143 1.076827 0.000000 14 C 2.766470 1.508296 2.196284 0.000000 15 H 2.446139 2.137888 3.073231 1.084947 0.000000 16 H 3.466452 2.130664 2.558510 1.086961 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760720 1.074480 -0.150169 2 1 0 0.918908 1.079330 -1.223511 3 1 0 1.188562 1.991498 0.246709 4 6 0 1.459863 -0.110147 0.468553 5 1 0 1.332870 -0.215650 1.532648 6 6 0 2.187198 -0.985719 -0.191225 7 1 0 2.333181 -0.916296 -1.253587 8 1 0 2.665420 -1.810569 0.301589 9 1 0 -2.665422 -1.810567 -0.301587 10 6 0 -2.187200 -0.985717 0.191225 11 1 0 -2.333186 -0.916291 1.253587 12 6 0 -1.459861 -0.110148 -0.468553 13 1 0 -1.332865 -0.215654 -1.532647 14 6 0 -0.760719 1.074480 0.150168 15 1 0 -0.918907 1.079331 1.223510 16 1 0 -1.188562 1.991497 -0.246711 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7461532 2.1860259 1.7836283 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75497 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59900 -0.55351 -0.52385 -0.49998 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19001 0.19679 0.28445 0.28762 0.30652 Alpha virt. eigenvalues -- 0.32441 0.33117 0.35705 0.36487 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38907 0.44021 0.50062 0.52805 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84679 0.90497 0.93241 Alpha virt. eigenvalues -- 0.94759 0.94785 1.01700 1.02381 1.05185 Alpha virt. eigenvalues -- 1.08796 1.09197 1.12182 1.12277 1.15000 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27925 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37258 1.40326 1.40431 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62134 1.62819 1.65838 Alpha virt. eigenvalues -- 1.72977 1.76954 1.97848 2.18685 2.25548 Alpha virt. eigenvalues -- 2.49063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458650 0.391223 0.387702 0.267064 -0.041264 -0.078345 2 H 0.391223 0.501008 -0.023222 -0.050529 0.002267 0.001954 3 H 0.387702 -0.023222 0.503809 -0.048819 -0.000152 0.000531 4 C 0.267064 -0.050529 -0.048819 5.266738 0.398151 0.549016 5 H -0.041264 0.002267 -0.000152 0.398151 0.461012 -0.040203 6 C -0.078345 0.001954 0.000531 0.549016 -0.040203 5.187665 7 H -0.001964 0.002358 0.000080 -0.055069 0.002328 0.399979 8 H 0.002631 0.000056 -0.000064 -0.051146 -0.002165 0.396374 9 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000004 10 C 0.000848 0.000080 -0.000049 0.000695 0.000060 -0.000064 11 H 0.000001 0.000004 0.000000 0.000027 0.000028 0.000000 12 C -0.090293 -0.001256 0.003923 0.001765 0.000186 0.000695 13 H -0.000405 0.001945 -0.000024 0.000186 0.000019 0.000060 14 C 0.248425 -0.041199 -0.045030 -0.090293 -0.000405 0.000848 15 H -0.041199 0.002908 -0.001296 -0.001256 0.001945 0.000080 16 H -0.045030 -0.001296 -0.001408 0.003923 -0.000024 -0.000049 7 8 9 10 11 12 1 C -0.001964 0.002631 -0.000071 0.000848 0.000001 -0.090293 2 H 0.002358 0.000056 0.000001 0.000080 0.000004 -0.001256 3 H 0.000080 -0.000064 0.000001 -0.000049 0.000000 0.003923 4 C -0.055069 -0.051146 0.000006 0.000695 0.000027 0.001765 5 H 0.002328 -0.002165 0.000001 0.000060 0.000028 0.000186 6 C 0.399979 0.396374 0.000004 -0.000064 0.000000 0.000695 7 H 0.472004 -0.021818 0.000000 0.000000 0.000000 0.000027 8 H -0.021818 0.467185 0.000000 0.000004 0.000000 0.000006 9 H 0.000000 0.000000 0.467185 0.396374 -0.021818 -0.051146 10 C 0.000000 0.000004 0.396374 5.187665 0.399979 0.549016 11 H 0.000000 0.000000 -0.021818 0.399979 0.472004 -0.055069 12 C 0.000027 0.000006 -0.051146 0.549016 -0.055069 5.266738 13 H 0.000028 0.000001 -0.002165 -0.040203 0.002328 0.398151 14 C 0.000001 -0.000071 0.002631 -0.078345 -0.001964 0.267063 15 H 0.000004 0.000001 0.000056 0.001954 0.002358 -0.050529 16 H 0.000000 0.000001 -0.000064 0.000531 0.000080 -0.048819 13 14 15 16 1 C -0.000405 0.248425 -0.041199 -0.045030 2 H 0.001945 -0.041199 0.002908 -0.001296 3 H -0.000024 -0.045030 -0.001296 -0.001408 4 C 0.000186 -0.090293 -0.001256 0.003923 5 H 0.000019 -0.000405 0.001945 -0.000024 6 C 0.000060 0.000848 0.000080 -0.000049 7 H 0.000028 0.000001 0.000004 0.000000 8 H 0.000001 -0.000071 0.000001 0.000001 9 H -0.002165 0.002631 0.000056 -0.000064 10 C -0.040203 -0.078345 0.001954 0.000531 11 H 0.002328 -0.001964 0.002358 0.000080 12 C 0.398151 0.267063 -0.050529 -0.048819 13 H 0.461012 -0.041264 0.002267 -0.000152 14 C -0.041264 5.458650 0.391223 0.387702 15 H 0.002267 0.391223 0.501008 -0.023222 16 H -0.000152 0.387702 -0.023222 0.503809 Mulliken atomic charges: 1 1 C -0.457974 2 H 0.213696 3 H 0.224019 4 C -0.190458 5 H 0.218215 6 C -0.418545 7 H 0.202042 8 H 0.209006 9 H 0.209006 10 C -0.418545 11 H 0.202042 12 C -0.190458 13 H 0.218215 14 C -0.457974 15 H 0.213696 16 H 0.224019 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020260 4 C 0.027757 6 C -0.007497 10 C -0.007497 12 C 0.027757 14 C -0.020259 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.9038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7327 YY= -38.3918 ZZ= -36.3689 XY= 0.0000 XZ= -0.6223 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9016 YY= 0.4394 ZZ= 2.4622 XY= 0.0000 XZ= -0.6223 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2409 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2199 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8666 YYZ= 0.0000 XYZ= -0.3127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3237 YYYY= -250.2422 ZZZZ= -92.9420 XXXY= 0.0000 XXXZ= -8.4902 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2580 ZZZY= 0.0000 XXYY= -136.6892 XXZZ= -121.0551 YYZZ= -59.6587 XXYZ= 0.0000 YYXZ= 3.8772 ZZXY= 0.0000 N-N= 2.187347090320D+02 E-N=-9.757204146797D+02 KE= 2.312793488489D+02 B after Tr= -2.667727 -0.156408 -0.542377 Rot= 0.035179 0.854483 0.510786 0.087854 Ang= 175.97 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 H,6,B8,4,A7,1,D6,0 C,6,B9,4,A8,1,D7,0 H,10,B10,6,A9,4,D8,0 C,10,B11,6,A10,4,D9,0 H,12,B12,10,A11,6,D10,0 C,12,B13,10,A12,6,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.08494697 B2=1.08696072 B3=1.50829646 B4=1.07682709 B5=1.31565573 B6=1.07459018 B7=1.07328426 B8=4.92346147 B9=4.39108406 B10=1.07459018 B11=1.31565573 B12=1.07682708 B13=1.50829648 B14=1.08494697 B15=1.08696074 A1=107.46120479 A2=109.98361818 A3=115.31838688 A4=124.97582458 A5=121.86255567 A6=121.83803385 A7=65.03018356 A8=53.52957474 A9=102.7937802 A10=53.52943018 A11=119.70577201 A12=124.97582485 A13=109.98361549 A14=109.29179431 D1=-118.87589596 D2=-178.17873406 D3=1.86694757 D4=-0.33121755 D5=179.84142264 D6=-82.84724539 D7=-82.56120894 D8=-52.05126746 D9=68.30005704 D10=97.48619563 D11=-82.56137204 D12=1.86719059 D13=-115.87976823 1\1\GINC-CX1-7-36-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\18-Mar-2011\0\\# opt hf/3-21g geom=connectivity\\PL1208 Method 1 IRC Optimisation\\0,1\ C,-0.1459048002,0.0424669798,0.0501245643\H,-0.2029355516,-0.005712397 1,1.1324998046\H,0.906614886,0.0429061962,-0.2213265697\C,-0.788436316 4,1.31453423,-0.4437948416\H,-0.8066954519,1.4359472796,-1.5135995236\ C,-1.3059930101,2.2466538501,0.3270735596\H,-1.3105000342,2.1590884185 ,1.3980805794\H,-1.7495909205,3.1355127121,-0.079239023\H,-4.277030901 5,-1.5676477907,-0.6027165455\C,-3.2703797255,-1.4635813428,-0.9601555 991\H,-3.1438117792,-1.4420718109,-2.0270491971\C,-2.2485081723,-1.364 508846,-0.1374082654\H,-2.4157457863,-1.3855381075,0.9261451749\C,-0.8 082317282,-1.2195393156,-0.5611368114\H,-0.7426732268,-1.1759746772,-1 .6432246678\H,-0.2484536068,-2.0924630226,-0.2353511304\\Version=EM64L -G09RevB.01\State=1-A\HF=-231.691667\RMSD=6.303e-09\RMSF=2.192e-06\Dip ole=0.1316218,-0.0712261,0.0044356\Quadrupole=-0.2286056,-1.6156881,1. 8442937,-1.0401845,-0.2262169,-0.3235131\PG=C01 [X(C6H10)]\\@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 02:30:32 2011.