Entering Link 1 = C:\G09W\l1.exe PID= 3168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ck1510\3rdyearlab\mod_3\cope rearrangement\finding_minimum _gauche_ckaye.chk --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.18075 0.20367 0.19444 H -3.17391 0.29041 -0.20352 H -1.43416 0.83867 -0.24662 C -1.8939 -0.63063 1.17146 C -0.51667 -0.8109 1.76335 H -2.67192 -1.24375 1.59085 C 0.09584 0.53026 2.25756 H -0.57038 -1.49923 2.59983 H 1.08716 -1.13102 1.30135 C 0.32094 1.50955 1.13064 H -0.1553 1.06619 3.16728 H 1.00837 -0.02709 2.4393 H 0.79151 2.4387 1.39959 C -0.61903 1.92847 0.30974 H -0.41517 2.63565 -0.47165 H -1.63263 1.57844 0.38231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0748 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.5098 estimate D2E/DX2 ! ! R5 R(4,6) 1.0757 estimate D2E/DX2 ! ! R6 R(5,7) 1.555 estimate D2E/DX2 ! ! R7 R(5,8) 1.0846 estimate D2E/DX2 ! ! R8 R(5,9) 1.6995 estimate D2E/DX2 ! ! R9 R(7,10) 1.5098 estimate D2E/DX2 ! ! R10 R(7,11) 1.0853 estimate D2E/DX2 ! ! R11 R(7,12) 1.0846 estimate D2E/DX2 ! ! R12 R(10,13) 1.0757 estimate D2E/DX2 ! ! R13 R(10,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2833 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8693 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.847 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.4296 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.5379 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.0308 estimate D2E/DX2 ! ! A7 A(4,5,7) 112.39 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.4471 estimate D2E/DX2 ! ! A9 A(4,5,9) 140.9652 estimate D2E/DX2 ! ! A10 A(7,5,8) 108.7689 estimate D2E/DX2 ! ! A11 A(7,5,9) 82.9423 estimate D2E/DX2 ! ! A12 A(8,5,9) 97.8657 estimate D2E/DX2 ! ! A13 A(5,7,10) 112.39 estimate D2E/DX2 ! ! A14 A(5,7,11) 126.9515 estimate D2E/DX2 ! ! A15 A(5,7,12) 86.6432 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.8677 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4471 estimate D2E/DX2 ! ! A18 A(11,7,12) 107.9381 estimate D2E/DX2 ! ! A19 A(7,10,13) 116.0308 estimate D2E/DX2 ! ! A20 A(7,10,14) 124.4296 estimate D2E/DX2 ! ! A21 A(13,10,14) 101.1513 estimate D2E/DX2 ! ! A22 A(10,14,15) 121.8693 estimate D2E/DX2 ! ! A23 A(10,14,16) 121.847 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2833 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.2644 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.2302 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.9754 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.5301 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 54.74 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 175.7037 estimate D2E/DX2 ! ! D7 D(1,4,5,9) -52.5436 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -125.7494 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -4.7856 estimate D2E/DX2 ! ! D10 D(6,4,5,9) 126.967 estimate D2E/DX2 ! ! D11 D(4,5,7,10) -63.6736 estimate D2E/DX2 ! ! D12 D(4,5,7,11) 76.6653 estimate D2E/DX2 ! ! D13 D(4,5,7,12) -173.3396 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 174.9741 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -44.687 estimate D2E/DX2 ! ! D16 D(8,5,7,12) 65.3081 estimate D2E/DX2 ! ! D17 D(9,5,7,10) 79.0294 estimate D2E/DX2 ! ! D18 D(9,5,7,11) -140.6317 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -30.6366 estimate D2E/DX2 ! ! D20 D(5,7,10,13) -176.8824 estimate D2E/DX2 ! ! D21 D(5,7,10,14) 56.553 estimate D2E/DX2 ! ! D22 D(11,7,10,13) 35.96 estimate D2E/DX2 ! ! D23 D(11,7,10,14) -90.6046 estimate D2E/DX2 ! ! D24 D(12,7,10,13) -82.3917 estimate D2E/DX2 ! ! D25 D(12,7,10,14) 151.0437 estimate D2E/DX2 ! ! D26 D(7,10,14,15) 179.2644 estimate D2E/DX2 ! ! D27 D(7,10,14,16) -0.9754 estimate D2E/DX2 ! ! D28 D(13,10,14,15) 46.6221 estimate D2E/DX2 ! ! D29 D(13,10,14,16) -133.6177 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 -2.180754 0.203666 0.194441 2 1 0 -3.173906 0.290410 -0.203521 3 1 0 -1.434164 0.838670 -0.246617 4 6 0 -1.893904 -0.630635 1.171462 5 6 0 -0.516667 -0.810904 1.763351 6 1 0 -2.671915 -1.243749 1.590853 7 6 0 0.095844 0.530264 2.257563 8 1 0 -0.570380 -1.499234 2.599828 9 1 0 1.087163 -1.131018 1.301355 10 6 0 0.320938 1.509548 1.130644 11 1 0 -0.155299 1.066188 3.167280 12 1 0 1.008369 -0.027090 2.439304 13 1 0 0.791508 2.438704 1.399592 14 6 0 -0.619030 1.928465 0.309742 15 1 0 -0.415167 2.635655 -0.471648 16 1 0 -1.632626 1.578445 0.382311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073428 0.000000 3 H 1.074783 1.824595 0.000000 4 C 1.316401 2.092202 2.093123 0.000000 5 C 2.502003 3.484595 2.757329 1.509838 0.000000 6 H 2.070318 2.413590 3.040524 1.075685 2.205041 7 C 3.089667 4.099479 2.950755 2.546841 1.555039 8 H 3.358432 4.223735 3.783406 2.132231 1.084609 9 H 3.699450 4.737280 3.554290 3.025561 1.699466 10 C 2.973259 3.934492 2.329658 3.080190 2.546841 11 H 3.699214 4.590873 3.652663 3.144081 2.371725 12 H 3.906811 4.957495 3.732248 3.224109 1.843098 13 H 3.909236 4.786402 3.197456 4.084644 3.521873 14 C 2.329637 3.077995 1.470249 2.986111 3.102838 15 H 3.078237 3.630799 2.078016 3.943999 4.109050 16 H 1.491897 2.092313 0.991062 2.360309 2.976849 6 7 8 9 10 6 H 0.000000 7 C 3.354417 0.000000 8 H 2.345155 2.163299 0.000000 9 H 3.771895 2.157987 2.137537 0.000000 10 C 4.092628 1.509838 3.464927 2.754784 0.000000 11 H 3.762219 1.085297 2.660016 3.138965 2.138049 12 H 3.967949 1.084609 2.164584 1.587386 2.132231 13 H 5.058887 2.205041 4.336203 3.583291 1.075685 14 C 3.989803 2.502003 4.122619 3.640719 1.316401 15 H 4.939291 3.484595 5.153190 4.425874 2.092202 16 H 3.241215 2.757329 3.939271 3.947542 2.093123 11 12 13 14 15 11 H 0.000000 12 H 1.754802 0.000000 13 H 2.430013 2.684803 0.000000 14 C 3.020611 3.317779 1.854112 0.000000 15 H 3.971468 4.194080 2.235261 1.073428 0.000000 16 H 3.193893 3.712657 2.766104 1.074783 1.824595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195843 -1.227898 0.055126 2 1 0 -1.833564 -2.043194 -0.229221 3 1 0 -0.244491 -1.493266 0.478997 4 6 0 -1.556770 0.027204 -0.110288 5 6 0 -0.714000 1.216697 0.282721 6 1 0 -2.514844 0.250563 -0.545379 7 6 0 0.704281 1.173889 -0.353512 8 1 0 -1.209415 2.129424 -0.030122 9 1 0 0.130661 1.854534 1.612344 10 6 0 1.514179 -0.006805 0.125694 11 1 0 0.966053 1.408355 -1.380338 12 1 0 0.934325 2.040913 0.256180 13 1 0 2.524838 -0.064838 -0.238036 14 6 0 1.133281 -1.262506 0.020600 15 1 0 1.748077 -2.072013 0.365523 16 1 0 0.187588 -1.533965 -0.411989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7073119 3.8202691 2.2672650 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9904671155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.306076057 A.U. after 15 cycles Convg = 0.6041D-08 -V/T = 1.9987 ********************************************************************** 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 -- -11.22329 -11.18021 -11.16694 -11.16549 -11.15225 Alpha occ. eigenvalues -- -11.15004 -1.13573 -1.04702 -1.02564 -0.86784 Alpha occ. eigenvalues -- -0.85182 -0.69252 -0.69078 -0.64628 -0.60829 Alpha occ. eigenvalues -- -0.59126 -0.56098 -0.50906 -0.48944 -0.44607 Alpha occ. eigenvalues -- -0.39907 -0.33702 -0.30289 Alpha virt. eigenvalues -- 0.09459 0.13627 0.21201 0.26116 0.30929 Alpha virt. eigenvalues -- 0.33499 0.35145 0.36779 0.37365 0.38570 Alpha virt. eigenvalues -- 0.41567 0.42938 0.45079 0.46678 0.54955 Alpha virt. eigenvalues -- 0.60494 0.62288 0.82543 0.91422 0.93437 Alpha virt. eigenvalues -- 0.96236 1.01741 1.03243 1.04761 1.06438 Alpha virt. eigenvalues -- 1.08209 1.09368 1.09861 1.13023 1.18669 Alpha virt. eigenvalues -- 1.20514 1.22311 1.29085 1.32442 1.33837 Alpha virt. eigenvalues -- 1.34539 1.35468 1.37575 1.41539 1.42250 Alpha virt. eigenvalues -- 1.43564 1.49668 1.51343 1.65138 1.70883 Alpha virt. eigenvalues -- 1.79072 1.90477 2.08837 2.18529 2.29307 Alpha virt. eigenvalues -- 2.39388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.754748 0.377121 0.495446 0.505796 -0.102502 -0.044839 2 H 0.377121 0.444242 -0.023634 -0.038920 0.002506 -0.002751 3 H 0.495446 -0.023634 0.531075 -0.062026 -0.000811 0.002588 4 C 0.505796 -0.038920 -0.062026 5.311860 0.275337 0.407153 5 C -0.102502 0.002506 -0.000811 0.275337 5.397110 -0.037223 6 H -0.044839 -0.002751 0.002588 0.407153 -0.037223 0.440309 7 C 0.003008 -0.000052 0.002621 -0.093412 0.216914 0.002651 8 H 0.003877 -0.000043 0.000009 -0.053621 0.385476 -0.003164 9 H 0.000029 -0.000005 0.000300 -0.001887 0.321520 0.000327 10 C 0.012956 -0.000011 -0.000764 -0.002187 -0.086086 0.000070 11 H 0.000007 0.000008 -0.000031 -0.000118 -0.010499 -0.000036 12 H 0.000159 -0.000002 -0.000097 0.009817 -0.107583 -0.000063 13 H -0.000781 0.000002 0.000122 -0.000325 0.003339 -0.000001 14 C -0.261006 0.004932 -0.176935 0.001817 0.007329 -0.000524 15 H 0.008345 -0.000175 0.006835 0.000248 -0.000196 0.000002 16 H -0.208897 0.008042 -0.128304 0.000914 0.004396 -0.000593 7 8 9 10 11 12 1 C 0.003008 0.003877 0.000029 0.012956 0.000007 0.000159 2 H -0.000052 -0.000043 -0.000005 -0.000011 0.000008 -0.000002 3 H 0.002621 0.000009 0.000300 -0.000764 -0.000031 -0.000097 4 C -0.093412 -0.053621 -0.001887 -0.002187 -0.000118 0.009817 5 C 0.216914 0.385476 0.321520 -0.086086 -0.010499 -0.107583 6 H 0.002651 -0.003164 0.000327 0.000070 -0.000036 -0.000063 7 C 5.584167 -0.045104 -0.094314 0.273318 0.374709 0.396946 8 H -0.045104 0.498370 -0.016529 0.004105 -0.001593 -0.003576 9 H -0.094314 -0.016529 0.796718 -0.004569 0.004553 -0.017284 10 C 0.273318 0.004105 -0.004569 5.375034 -0.047373 -0.050555 11 H 0.374709 -0.001593 0.004553 -0.047373 0.489698 -0.029662 12 H 0.396946 -0.003576 -0.017284 -0.050555 -0.029662 0.567054 13 H -0.043357 -0.000034 0.000125 0.404088 0.004271 -0.004453 14 C -0.096428 -0.000124 -0.000239 0.454699 -0.000421 0.003913 15 H 0.003172 0.000001 0.000020 -0.047869 -0.000107 0.000006 16 H -0.005927 -0.000078 -0.000009 -0.060962 0.000500 -0.000067 13 14 15 16 1 C -0.000781 -0.261006 0.008345 -0.208897 2 H 0.000002 0.004932 -0.000175 0.008042 3 H 0.000122 -0.176935 0.006835 -0.128304 4 C -0.000325 0.001817 0.000248 0.000914 5 C 0.003339 0.007329 -0.000196 0.004396 6 H -0.000001 -0.000524 0.000002 -0.000593 7 C -0.043357 -0.096428 0.003172 -0.005927 8 H -0.000034 -0.000124 0.000001 -0.000078 9 H 0.000125 -0.000239 0.000020 -0.000009 10 C 0.404088 0.454699 -0.047869 -0.060962 11 H 0.004271 -0.000421 -0.000107 0.000500 12 H -0.004453 0.003913 0.000006 -0.000067 13 H 0.497644 -0.095810 -0.009396 0.006294 14 C -0.095810 5.807285 0.377393 0.508458 15 H -0.009396 0.377393 0.470980 -0.032022 16 H 0.006294 0.508458 -0.032022 0.572462 Mulliken atomic charges: 1 1 C -0.543465 2 H 0.228741 3 H 0.353606 4 C -0.260444 5 C -0.269027 6 H 0.236095 7 C -0.478911 8 H 0.232028 9 H 0.011243 10 C -0.223893 11 H 0.216094 12 H 0.235448 13 H 0.238270 14 C -0.534339 15 H 0.222762 16 H 0.335792 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038882 4 C -0.024349 5 C -0.025756 7 C -0.027368 10 C 0.014377 14 C 0.024215 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 599.1675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1589 Y= -0.6227 Z= -1.4345 Tot= 1.5718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0378 YY= -36.2420 ZZ= -43.5195 XY= -0.4610 XZ= 1.2601 YZ= -1.0627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5619 YY= 3.3578 ZZ= -3.9197 XY= -0.4610 XZ= 1.2601 YZ= -1.0627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7424 YYY= -6.9470 ZZZ= -5.5433 XYY= -1.3276 XXY= -1.6006 XXZ= -7.1226 XZZ= 2.0019 YZZ= 0.0922 YYZ= -1.2578 XYZ= -1.0677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.8796 YYYY= -337.7745 ZZZZ= -84.7882 XXXY= -6.7282 XXXZ= 3.8211 YYYX= 0.0266 YYYZ= -5.1829 ZZZX= 0.9622 ZZZY= -6.3212 XXYY= -121.1030 XXZZ= -86.4246 YYZZ= -75.6917 XXYZ= -3.1528 YYXZ= 7.6937 ZZXY= 3.0125 N-N= 2.309904671155D+02 E-N=-9.997192786485D+02 KE= 2.316060486157D+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 -0.043652902 -0.097843089 -0.038271223 2 1 -0.005495283 0.002310573 0.004113711 3 1 -0.034458619 -0.119979552 -0.057261247 4 6 0.011003597 -0.022186956 -0.017178030 5 6 0.040490246 0.005487403 0.014424568 6 1 0.001229081 0.002269999 0.004807548 7 6 0.043234014 -0.017147391 -0.004315717 8 1 0.004256740 -0.000343409 -0.006251824 9 1 -0.097164830 -0.014252786 -0.012893511 10 6 -0.024860684 0.038203829 0.041195514 11 1 -0.022489235 -0.008564108 -0.000515085 12 1 0.018840836 0.045348543 0.022991236 13 1 0.057006960 -0.014087399 -0.006118890 14 6 0.006418769 0.075826165 0.008590086 15 1 0.002405552 0.014962348 0.007706455 16 1 0.043235758 0.109995830 0.038976408 ------------------------------------------------------------------- Cartesian Forces: Max 0.119979552 RMS 0.040605759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.678153575 RMS 0.169918836 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 0.00636 0.00636 0.01699 0.02685 Eigenvalues --- 0.02699 0.03195 0.03195 0.03195 0.03195 Eigenvalues --- 0.03486 0.04137 0.06354 0.07416 0.08546 Eigenvalues --- 0.08951 0.12256 0.13715 0.13719 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20809 Eigenvalues --- 0.21753 0.22000 0.23008 0.27227 0.31367 Eigenvalues --- 0.31367 0.35362 0.35443 0.35443 0.36521 Eigenvalues --- 0.36521 0.36632 0.36632 0.36800 0.36800 Eigenvalues --- 0.62837 0.62837 RFO step: Lambda=-1.31566840D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.30585625 RMS(Int)= 0.01333048 Iteration 2 RMS(Cart)= 0.04151050 RMS(Int)= 0.00094165 Iteration 3 RMS(Cart)= 0.00074322 RMS(Int)= 0.00091604 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00091604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00375 0.00000 0.00082 0.00082 2.02930 R2 2.03105 -0.07132 0.00000 -0.01557 -0.01557 2.01548 R3 2.48764 -0.05052 0.00000 -0.00954 -0.00954 2.47810 R4 2.85318 0.07768 0.00000 0.01750 0.01750 2.87068 R5 2.03275 -0.00031 0.00000 -0.00007 -0.00007 2.03268 R6 2.93860 0.29415 0.00000 0.06801 0.06801 3.00661 R7 2.04961 -0.00481 0.00000 -0.00106 -0.00106 2.04856 R8 3.21153 -0.08551 0.00000 -0.02259 -0.02259 3.18894 R9 2.85318 0.09099 0.00000 0.02050 0.02050 2.87368 R10 2.05091 0.00054 0.00000 0.00012 0.00012 2.05103 R11 2.04961 -0.00360 0.00000 -0.00079 -0.00079 2.04882 R12 2.03275 0.01124 0.00000 0.00246 0.00246 2.03521 R13 2.48764 -0.00775 0.00000 -0.00146 -0.00146 2.48618 R14 2.02849 0.00470 0.00000 0.00103 0.00103 2.02951 R15 2.03105 -0.07396 0.00000 -0.01614 -0.01614 2.01490 A1 2.02953 -0.00725 0.00000 -0.00180 -0.00189 2.02763 A2 2.12702 -0.01291 0.00000 -0.00321 -0.00330 2.12372 A3 2.12663 0.02049 0.00000 0.00510 0.00501 2.13164 A4 2.17171 0.25380 0.00000 0.06067 0.06061 2.23232 A5 2.08633 -0.12511 0.00000 -0.02990 -0.02996 2.05637 A6 2.02512 -0.12926 0.00000 -0.03093 -0.03099 1.99413 A7 1.96158 0.62124 0.00000 0.15131 0.15297 2.11454 A8 1.91021 -0.11123 0.00000 -0.02753 -0.02574 1.88447 A9 2.46031 -0.12811 0.00000 -0.03275 -0.03500 2.42531 A10 1.89838 -0.34866 0.00000 -0.08596 -0.08485 1.81352 A11 1.44762 -0.21967 0.00000 -0.04840 -0.04833 1.39929 A12 1.70808 0.06452 0.00000 0.01440 0.01135 1.71943 A13 1.96158 0.67815 0.00000 0.16297 0.16326 2.12484 A14 2.21572 -0.22476 0.00000 -0.05268 -0.05297 2.16276 A15 1.51221 -0.17625 0.00000 -0.04283 -0.04219 1.47002 A16 1.91755 -0.31604 0.00000 -0.07505 -0.07550 1.84205 A17 1.91021 -0.05385 0.00000 -0.01430 -0.01265 1.89756 A18 1.88388 0.08043 0.00000 0.01768 0.01514 1.89902 A19 2.02512 -0.05488 0.00000 -0.01289 -0.01251 2.01261 A20 2.17171 0.26328 0.00000 0.06229 0.06244 2.23414 A21 1.76542 -0.16055 0.00000 -0.03913 -0.03899 1.72644 A22 2.12702 -0.02168 0.00000 -0.00539 -0.00549 2.12154 A23 2.12663 0.03354 0.00000 0.00835 0.00825 2.13488 A24 2.02953 -0.01154 0.00000 -0.00287 -0.00296 2.02656 D1 3.12875 -0.03540 0.00000 -0.00977 -0.00976 3.11900 D2 -0.00402 0.04491 0.00000 0.01236 0.01235 0.00833 D3 -0.01702 0.06041 0.00000 0.01633 0.01634 -0.00068 D4 3.13339 0.14072 0.00000 0.03846 0.03845 -3.11135 D5 0.95539 0.30977 0.00000 0.08347 0.08232 1.03771 D6 3.06661 0.20056 0.00000 0.05525 0.05555 3.12216 D7 -0.91706 -0.07580 0.00000 -0.01830 -0.01743 -0.93449 D8 -2.19474 0.23194 0.00000 0.06202 0.06086 -2.13388 D9 -0.08353 0.12273 0.00000 0.03381 0.03409 -0.04943 D10 2.21599 -0.15362 0.00000 -0.03974 -0.03889 2.17710 D11 -1.11131 -0.04863 0.00000 -0.01400 -0.01613 -1.12744 D12 1.33806 0.10834 0.00000 0.02757 0.02542 1.36348 D13 -3.02535 0.02560 0.00000 0.00551 0.00475 -3.02060 D14 3.05387 -0.07109 0.00000 -0.01821 -0.01710 3.03677 D15 -0.77994 0.08588 0.00000 0.02337 0.02444 -0.75549 D16 1.13984 0.00314 0.00000 0.00131 0.00378 1.14362 D17 1.37932 -0.09832 0.00000 -0.02521 -0.02553 1.35380 D18 -2.45449 0.05865 0.00000 0.01636 0.01602 -2.43847 D19 -0.53471 -0.02409 0.00000 -0.00570 -0.00465 -0.53936 D20 -3.08718 0.10624 0.00000 0.03027 0.03069 -3.05649 D21 0.98704 0.14361 0.00000 0.04090 0.04117 1.02821 D22 0.62762 0.01944 0.00000 0.00598 0.00636 0.63398 D23 -1.58135 0.05681 0.00000 0.01660 0.01685 -1.56450 D24 -1.43801 0.14219 0.00000 0.03777 0.03717 -1.40083 D25 2.63621 0.17956 0.00000 0.04839 0.04766 2.68387 D26 3.12875 -0.02584 0.00000 -0.00717 -0.00738 3.12138 D27 -0.01702 0.07179 0.00000 0.01943 0.01922 0.00219 D28 0.81371 -0.00100 0.00000 -0.00014 0.00007 0.81378 D29 -2.33207 0.09663 0.00000 0.02645 0.02666 -2.30541 Item Value Threshold Converged? Maximum Force 0.678154 0.000450 NO RMS Force 0.169919 0.000300 NO Maximum Displacement 1.059132 0.001800 NO RMS Displacement 0.339251 0.001200 NO Predicted change in Energy=-4.722796D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438417 -0.182996 0.104312 2 1 0 -3.457681 -0.270058 -0.222335 3 1 0 -1.797250 0.410095 -0.507787 4 6 0 -2.006051 -0.792733 1.181775 5 6 0 -0.598988 -0.790239 1.754345 6 1 0 -2.706041 -1.396084 1.732232 7 6 0 0.110808 0.566054 2.187966 8 1 0 -0.606316 -1.382352 2.662370 9 1 0 0.979074 -1.118499 1.254680 10 6 0 0.454910 1.647970 1.176262 11 1 0 -0.100136 1.090694 3.114391 12 1 0 0.981150 -0.063881 2.333415 13 1 0 1.006253 2.486128 1.567936 14 6 0 -0.362105 2.297590 0.375416 15 1 0 -0.006772 3.061153 -0.291011 16 1 0 -1.412428 2.114541 0.361970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073860 0.000000 3 H 1.066544 1.816899 0.000000 4 C 1.311353 2.086131 2.084469 0.000000 5 C 2.544573 3.514253 2.827344 1.519101 0.000000 6 H 2.047762 2.377652 3.017593 1.075650 2.192535 7 C 3.376572 4.386656 3.306372 2.709209 1.591028 8 H 3.367301 4.205830 3.831591 2.121101 1.084049 9 H 3.725287 4.752496 3.626413 3.003733 1.687513 10 C 3.587876 4.576382 3.072553 3.466034 2.718408 11 H 4.018758 4.925291 4.057534 3.303757 2.374129 12 H 4.083690 5.126167 4.002073 3.283423 1.832963 13 H 4.596974 5.543314 4.059331 4.469230 3.653235 14 C 3.246210 4.066044 2.530283 3.592056 3.390022 15 H 4.073533 4.796921 3.206386 4.584610 4.400843 16 H 2.529371 3.195432 1.951847 3.078427 3.322370 6 7 8 9 10 6 H 0.000000 7 C 3.462993 0.000000 8 H 2.296561 2.129699 0.000000 9 H 3.726283 2.112493 2.136509 0.000000 10 C 4.423458 1.520688 3.538018 2.816780 0.000000 11 H 3.858131 1.085361 2.564469 3.082816 2.091644 12 H 3.966304 1.084190 2.089648 1.508606 2.132220 13 H 5.373983 2.207474 4.331663 3.618315 1.076985 14 C 4.580198 2.550921 4.339559 3.773796 1.315627 15 H 5.589859 3.519185 5.369046 4.564049 2.088810 16 H 3.984413 2.837661 4.262619 4.119316 2.089908 11 12 13 14 15 11 H 0.000000 12 H 1.764128 0.000000 13 H 2.358570 2.662543 0.000000 14 C 3.004531 3.348826 1.824843 0.000000 15 H 3.935503 4.198742 2.193754 1.073971 0.000000 16 H 3.216550 3.789635 2.728085 1.066239 1.816129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644770 -1.232373 0.101735 2 1 0 -2.408326 -1.926240 -0.196101 3 1 0 -0.812709 -1.644968 0.626099 4 6 0 -1.745960 0.051318 -0.146343 5 6 0 -0.772161 1.154385 0.231318 6 1 0 -2.628499 0.396203 -0.655462 7 6 0 0.734292 1.133114 -0.280068 8 1 0 -1.163424 2.090856 -0.149599 9 1 0 0.006738 1.749301 1.605033 10 6 0 1.707882 0.044651 0.144032 11 1 0 1.038006 1.420861 -1.281551 12 1 0 0.855198 1.984650 0.380036 13 1 0 2.721276 0.175074 -0.196438 14 6 0 1.598530 -1.254290 -0.033920 15 1 0 2.363447 -1.932911 0.294393 16 1 0 0.761413 -1.693659 -0.526929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8934863 2.7086423 1.8442079 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 218.5921981863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.463628786 A.U. after 15 cycles Convg = 0.2666D-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 -0.001077625 0.001432863 -0.009506713 2 1 -0.000836698 0.001113628 0.002663891 3 1 0.001244163 -0.003732543 -0.003505978 4 6 0.018224851 -0.016361801 -0.004170507 5 6 0.048798640 0.018601015 0.000888652 6 1 0.002129916 -0.001128055 0.002382970 7 6 0.029464072 -0.010457728 -0.005370022 8 1 0.005252507 -0.004026415 -0.007402789 9 1 -0.099483777 -0.020464524 -0.011119014 10 6 -0.028295871 0.030753049 0.035826575 11 1 -0.021223208 -0.009427057 0.002638025 12 1 0.020963784 0.046745724 0.026850109 13 1 0.057418195 -0.022543008 0.000339060 14 6 -0.030059407 -0.012431547 -0.025617537 15 1 -0.000717424 0.012066519 0.012925976 16 1 -0.001802117 -0.010140121 -0.017822697 ------------------------------------------------------------------- Cartesian Forces: Max 0.099483777 RMS 0.024242621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.085758228 RMS 0.022449377 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= -1.58D-01 DEPred=-4.72D-01 R= 3.34D-01 Trust test= 3.34D-01 RLast= 3.45D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00636 0.00693 0.01714 0.02409 Eigenvalues --- 0.02590 0.03136 0.03193 0.03195 0.03196 Eigenvalues --- 0.03373 0.03901 0.05742 0.07408 0.09762 Eigenvalues --- 0.10254 0.13305 0.13957 0.14436 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.21287 Eigenvalues --- 0.21983 0.22947 0.26839 0.31253 0.31366 Eigenvalues --- 0.35362 0.35442 0.35443 0.36492 0.36521 Eigenvalues --- 0.36522 0.36632 0.36800 0.36800 0.62691 Eigenvalues --- 0.62806 4.10698 RFO step: Lambda=-1.60669251D-01 EMin= 2.30008873D-03 Quartic linear search produced a step of 0.11097. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.09308578 RMS(Int)= 0.00528808 Iteration 2 RMS(Cart)= 0.00637765 RMS(Int)= 0.00156569 Iteration 3 RMS(Cart)= 0.00002983 RMS(Int)= 0.00156558 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00156558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02930 -0.00011 0.00009 -0.00013 -0.00004 2.02927 R2 2.01548 0.00068 -0.00173 0.00109 -0.00064 2.01484 R3 2.47810 0.00817 -0.00106 0.00584 0.00478 2.48287 R4 2.87068 -0.01363 0.00194 -0.01510 -0.01316 2.85752 R5 2.03268 0.00047 -0.00001 0.00046 0.00045 2.03313 R6 3.00661 0.04054 0.00755 0.04753 0.05508 3.06168 R7 2.04856 -0.00404 -0.00012 -0.00401 -0.00412 2.04443 R8 3.18894 -0.08576 -0.00251 -0.18955 -0.19206 2.99688 R9 2.87368 -0.00617 0.00228 -0.00707 -0.00480 2.86889 R10 2.05103 0.00182 0.00001 0.00182 0.00183 2.05287 R11 2.04882 -0.00673 -0.00009 -0.00670 -0.00679 2.04203 R12 2.03521 0.01197 0.00027 0.01165 0.01192 2.04713 R13 2.48618 0.03362 -0.00016 0.02201 0.02184 2.50802 R14 2.02951 0.00032 0.00011 0.00028 0.00040 2.02991 R15 2.01490 0.00374 -0.00179 0.00409 0.00229 2.01720 A1 2.02763 0.00076 -0.00021 0.00114 0.00090 2.02853 A2 2.12372 -0.00244 -0.00037 -0.00402 -0.00441 2.11931 A3 2.13164 0.00164 0.00056 0.00272 0.00325 2.13489 A4 2.23232 0.00398 0.00673 0.00555 0.01226 2.24458 A5 2.05637 0.00127 -0.00332 0.00240 -0.00095 2.05542 A6 1.99413 -0.00529 -0.00344 -0.00815 -0.01161 1.98252 A7 2.11454 -0.01222 0.01698 -0.00263 0.01759 2.13213 A8 1.88447 0.01326 -0.00286 0.01175 0.00635 1.89081 A9 2.42531 -0.05756 -0.00388 -0.11155 -0.12051 2.30480 A10 1.81352 -0.00737 -0.00942 -0.01524 -0.02384 1.78968 A11 1.39929 0.06873 -0.00536 0.12953 0.12799 1.52728 A12 1.71943 0.00620 0.00126 0.01080 0.00991 1.72934 A13 2.12484 0.00597 0.01812 0.01129 0.02931 2.15414 A14 2.16276 -0.02893 -0.00588 -0.04941 -0.05493 2.10783 A15 1.47002 0.04675 -0.00468 0.09283 0.08879 1.55882 A16 1.84205 0.01536 -0.00838 0.01917 0.01042 1.85247 A17 1.89756 -0.02478 -0.00140 -0.04079 -0.04426 1.85330 A18 1.89902 -0.01595 0.00168 -0.03132 -0.02862 1.87040 A19 2.01261 -0.01649 -0.00139 -0.02397 -0.02598 1.98664 A20 2.23414 -0.01156 0.00693 -0.00991 -0.00316 2.23098 A21 1.72644 0.03884 -0.00433 0.07209 0.06773 1.79416 A22 2.12154 -0.00653 -0.00061 -0.01061 -0.01123 2.11030 A23 2.13488 0.00919 0.00092 0.01494 0.01584 2.15073 A24 2.02656 -0.00264 -0.00033 -0.00431 -0.00465 2.02191 D1 3.11900 0.00122 -0.00108 0.00179 0.00070 3.11970 D2 0.00833 0.00319 0.00137 0.01027 0.01165 0.01998 D3 -0.00068 0.00346 0.00181 0.01066 0.01246 0.01178 D4 -3.11135 0.00544 0.00427 0.01913 0.02341 -3.08794 D5 1.03771 0.02271 0.00914 0.06261 0.06936 1.10708 D6 3.12216 0.01553 0.00616 0.05016 0.05479 -3.10623 D7 -0.93449 -0.02397 -0.00193 -0.05254 -0.05059 -0.98508 D8 -2.13388 0.02089 0.00675 0.05454 0.05893 -2.07495 D9 -0.04943 0.01371 0.00378 0.04209 0.04436 -0.00507 D10 2.17710 -0.02580 -0.00432 -0.06062 -0.06102 2.11608 D11 -1.12744 0.00884 -0.00179 0.01485 0.01134 -1.11611 D12 1.36348 -0.00017 0.00282 -0.01434 -0.01325 1.35023 D13 -3.02060 0.00857 0.00053 0.00443 0.00151 -3.01909 D14 3.03677 0.00544 -0.00190 0.01392 0.01199 3.04876 D15 -0.75549 -0.00357 0.00271 -0.01526 -0.01260 -0.76809 D16 1.14362 0.00517 0.00042 0.00351 0.00216 1.14578 D17 1.35380 -0.01788 -0.00283 -0.02930 -0.02863 1.32517 D18 -2.43847 -0.02689 0.00178 -0.05848 -0.05322 -2.49169 D19 -0.53936 -0.01815 -0.00052 -0.03971 -0.03846 -0.57782 D20 -3.05649 -0.00259 0.00341 0.00895 0.01243 -3.04406 D21 1.02821 -0.03426 0.00457 -0.07181 -0.06670 0.96151 D22 0.63398 0.01916 0.00071 0.05597 0.05690 0.69088 D23 -1.56450 -0.01251 0.00187 -0.02478 -0.02224 -1.58674 D24 -1.40083 0.04161 0.00413 0.10197 0.10511 -1.29572 D25 2.68387 0.00994 0.00529 0.02122 0.02598 2.70985 D26 3.12138 -0.01018 -0.00082 -0.02117 -0.02152 3.09986 D27 0.00219 -0.01151 0.00213 -0.02181 -0.01920 -0.01701 D28 0.81378 -0.02019 0.00001 -0.06079 -0.06125 0.75253 D29 -2.30541 -0.02152 0.00296 -0.06142 -0.05893 -2.36434 Item Value Threshold Converged? Maximum Force 0.085758 0.000450 NO RMS Force 0.022449 0.000300 NO Maximum Displacement 0.364976 0.001800 NO RMS Displacement 0.093177 0.001200 NO Predicted change in Energy=-5.931751D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455776 -0.255160 0.078513 2 1 0 -3.482973 -0.354847 -0.218245 3 1 0 -1.821325 0.278559 -0.591867 4 6 0 -2.007927 -0.795983 1.189019 5 6 0 -0.602201 -0.780324 1.746016 6 1 0 -2.701534 -1.361178 1.786513 7 6 0 0.135563 0.593119 2.186832 8 1 0 -0.592473 -1.356537 2.661613 9 1 0 0.785937 -1.250026 1.139819 10 6 0 0.480690 1.706396 1.214061 11 1 0 -0.110078 1.078931 3.126916 12 1 0 1.048532 0.036897 2.344288 13 1 0 1.056165 2.510834 1.655916 14 6 0 -0.336580 2.348491 0.388709 15 1 0 0.021759 3.150537 -0.229500 16 1 0 -1.377770 2.127675 0.307336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073842 0.000000 3 H 1.066205 1.817105 0.000000 4 C 1.313881 2.085846 2.088304 0.000000 5 C 2.547961 3.512578 2.841337 1.512137 0.000000 6 H 2.049619 2.375375 3.019967 1.075888 2.178585 7 C 3.446683 4.447115 3.413140 2.742223 1.620173 8 H 3.370065 4.201423 3.843013 2.118081 1.081866 9 H 3.553145 4.568291 3.483264 2.830946 1.585882 10 C 3.709447 4.691572 3.255667 3.529269 2.763947 11 H 4.071224 4.962081 4.171128 3.297360 2.367678 12 H 4.183206 5.220592 4.112844 3.371984 1.936672 13 H 4.740532 5.685805 4.279664 4.532294 3.686464 14 C 3.371381 4.192400 2.729582 3.649879 3.420866 15 H 4.222774 4.956913 3.431694 4.659060 4.443383 16 H 2.625330 3.297124 2.103458 3.118050 3.335830 6 7 8 9 10 6 H 0.000000 7 C 3.468235 0.000000 8 H 2.283409 2.134623 0.000000 9 H 3.548665 2.217297 2.056020 0.000000 10 C 4.456933 1.518150 3.553680 2.973065 0.000000 11 H 3.803479 1.086330 2.526009 3.189896 2.098031 12 H 4.040881 1.080596 2.176063 1.782098 2.094537 13 H 5.397206 2.192489 4.322730 3.805712 1.083295 14 C 4.616114 2.556852 4.354172 3.843636 1.327186 15 H 5.642358 3.520226 5.389762 4.671612 2.092852 16 H 4.014026 2.859639 4.277738 4.096769 2.110331 11 12 13 14 15 11 H 0.000000 12 H 1.743766 0.000000 13 H 2.360998 2.567933 0.000000 14 C 3.026692 3.329609 1.889949 0.000000 15 H 3.946449 4.168141 2.243659 1.074182 0.000000 16 H 3.264497 3.795717 2.808828 1.067454 1.814696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735065 -1.208361 0.103042 2 1 0 -2.512671 -1.867606 -0.234390 3 1 0 -0.968861 -1.649609 0.698882 4 6 0 -1.755670 0.075176 -0.176940 5 6 0 -0.769849 1.146138 0.232637 6 1 0 -2.590141 0.451558 -0.742210 7 6 0 0.776321 1.125568 -0.250991 8 1 0 -1.122084 2.096049 -0.146881 9 1 0 -0.247166 1.621982 1.652284 10 6 0 1.759396 0.035664 0.136890 11 1 0 1.048206 1.433510 -1.256656 12 1 0 0.978746 1.960843 0.404011 13 1 0 2.774144 0.224324 -0.192082 14 6 0 1.632781 -1.274022 -0.036651 15 1 0 2.420066 -1.947057 0.248080 16 1 0 0.772275 -1.724968 -0.478956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9299106 2.5727668 1.7874769 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 216.7007911301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.523734992 A.U. after 12 cycles Convg = 0.9792D-08 -V/T = 2.0030 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 0.000448801 -0.001101330 -0.005006047 2 1 -0.000429085 0.000991085 0.001936023 3 1 0.002538523 -0.000235659 -0.002887111 4 6 0.012821550 -0.011669499 -0.006392387 5 6 0.073927144 0.015681994 -0.005880261 6 1 0.001099221 0.000580293 0.002331940 7 6 0.021919314 -0.021160595 -0.009972481 8 1 0.002191765 -0.003895941 -0.004558742 9 1 -0.101185363 0.006081858 0.010336957 10 6 -0.043282848 0.039873528 0.025650487 11 1 -0.017115639 -0.009198993 0.000622674 12 1 0.013781070 0.025407185 0.018330998 13 1 0.045986862 -0.023624354 -0.005963429 14 6 -0.011252679 -0.015726666 -0.014427744 15 1 -0.001852198 0.009911020 0.011315521 16 1 0.000403563 -0.011913928 -0.015436399 ------------------------------------------------------------------- Cartesian Forces: Max 0.101185363 RMS 0.023788329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.094321112 RMS 0.017721258 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= -6.01D-02 DEPred=-5.93D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D-01 1.1526D+00 Trust test= 1.01D+00 RLast= 3.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Linear search step of 0.613 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17674082 RMS(Int)= 0.03748251 Iteration 2 RMS(Cart)= 0.02654285 RMS(Int)= 0.01374249 Iteration 3 RMS(Cart)= 0.01049458 RMS(Int)= 0.00808750 Iteration 4 RMS(Cart)= 0.00007745 RMS(Int)= 0.00808741 Iteration 5 RMS(Cart)= 0.00000403 RMS(Int)= 0.00808741 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00808741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02927 -0.00022 -0.00007 0.00000 -0.00007 2.02920 R2 2.01484 0.00321 -0.00128 0.00000 -0.00128 2.01355 R3 2.48287 0.00402 0.00955 0.00000 0.00955 2.49243 R4 2.85752 -0.01151 -0.02632 0.00000 -0.02632 2.83120 R5 2.03313 0.00028 0.00090 0.00000 0.00090 2.03404 R6 3.06168 0.00121 0.11015 0.00000 0.11015 3.17184 R7 2.04443 -0.00176 -0.00825 0.00000 -0.00825 2.03618 R8 2.99688 -0.09432 -0.38411 0.00000 -0.38411 2.61277 R9 2.86889 -0.00409 -0.00959 0.00000 -0.00959 2.85930 R10 2.05287 0.00030 0.00366 0.00000 0.00366 2.05653 R11 2.04203 0.00124 -0.01358 0.00000 -0.01358 2.02845 R12 2.04713 0.00445 0.02385 0.00000 0.02385 2.07098 R13 2.50802 0.01078 0.04369 0.00000 0.04369 2.55170 R14 2.02991 0.00027 0.00080 0.00000 0.00080 2.03071 R15 2.01720 0.00325 0.00459 0.00000 0.00459 2.02178 A1 2.02853 0.00096 0.00180 0.00000 0.00169 2.03023 A2 2.11931 -0.00135 -0.00883 0.00000 -0.00894 2.11037 A3 2.13489 0.00039 0.00650 0.00000 0.00638 2.14127 A4 2.24458 -0.00301 0.02452 0.00000 0.02444 2.26901 A5 2.05542 0.00364 -0.00189 0.00000 -0.00198 2.05344 A6 1.98252 -0.00064 -0.02321 0.00000 -0.02329 1.95923 A7 2.13213 -0.00764 0.03518 0.00000 0.04184 2.17397 A8 1.89081 0.00799 0.01269 0.00000 0.00175 1.89256 A9 2.30480 -0.04310 -0.24102 0.00000 -0.26153 2.04327 A10 1.78968 -0.00202 -0.04768 0.00000 -0.04136 1.74832 A11 1.52728 0.04803 0.25597 0.00000 0.27244 1.79971 A12 1.72934 0.00483 0.01982 0.00000 0.00764 1.73698 A13 2.15414 -0.00745 0.05861 0.00000 0.05583 2.20997 A14 2.10783 -0.01838 -0.10986 0.00000 -0.10597 2.00185 A15 1.55882 0.03114 0.17759 0.00000 0.18020 1.73902 A16 1.85247 0.01734 0.02083 0.00000 0.01963 1.87210 A17 1.85330 -0.01292 -0.08852 0.00000 -0.10073 1.75257 A18 1.87040 -0.00933 -0.05724 0.00000 -0.04981 1.82059 A19 1.98664 -0.01137 -0.05196 0.00000 -0.05591 1.93073 A20 2.23098 -0.01071 -0.00632 0.00000 -0.00809 2.22290 A21 1.79416 0.03235 0.13545 0.00000 0.13512 1.92928 A22 2.11030 -0.00339 -0.02246 0.00000 -0.02247 2.08784 A23 2.15073 0.00390 0.03169 0.00000 0.03168 2.18241 A24 2.02191 -0.00046 -0.00931 0.00000 -0.00931 2.01260 D1 3.11970 0.00137 0.00139 0.00000 0.00132 3.12101 D2 0.01998 0.00188 0.02330 0.00000 0.02338 0.04336 D3 0.01178 0.00156 0.02492 0.00000 0.02483 0.03661 D4 -3.08794 0.00206 0.04682 0.00000 0.04689 -3.04104 D5 1.10708 0.01092 0.13873 0.00000 0.12479 1.23187 D6 -3.10623 0.00979 0.10958 0.00000 0.09881 -3.00743 D7 -0.98508 -0.01282 -0.10118 0.00000 -0.07664 -1.06172 D8 -2.07495 0.01052 0.11786 0.00000 0.10403 -1.97092 D9 -0.00507 0.00939 0.08871 0.00000 0.07805 0.07297 D10 2.11608 -0.01322 -0.12205 0.00000 -0.09739 2.01868 D11 -1.11611 0.01013 0.02267 0.00000 0.01581 -1.10029 D12 1.35023 0.00099 -0.02650 0.00000 -0.03345 1.31678 D13 -3.01909 0.00584 0.00302 0.00000 -0.01458 -3.03367 D14 3.04876 0.00606 0.02398 0.00000 0.02383 3.07259 D15 -0.76809 -0.00308 -0.02519 0.00000 -0.02544 -0.79353 D16 1.14578 0.00178 0.00433 0.00000 -0.00657 1.13921 D17 1.32517 -0.00939 -0.05726 0.00000 -0.03941 1.28575 D18 -2.49169 -0.01853 -0.10644 0.00000 -0.08868 -2.58037 D19 -0.57782 -0.01367 -0.07692 0.00000 -0.06981 -0.64763 D20 -3.04406 0.00081 0.02486 0.00000 0.02543 -3.01863 D21 0.96151 -0.02739 -0.13341 0.00000 -0.12950 0.83200 D22 0.69088 0.01927 0.11379 0.00000 0.11435 0.80523 D23 -1.58674 -0.00893 -0.04448 0.00000 -0.04058 -1.62732 D24 -1.29572 0.02786 0.21023 0.00000 0.20409 -1.09163 D25 2.70985 -0.00033 0.05196 0.00000 0.04916 2.75901 D26 3.09986 -0.00717 -0.04303 0.00000 -0.03992 3.05994 D27 -0.01701 -0.01017 -0.03840 0.00000 -0.03529 -0.05230 D28 0.75253 -0.01909 -0.12250 0.00000 -0.12561 0.62692 D29 -2.36434 -0.02209 -0.11787 0.00000 -0.12098 -2.48532 Item Value Threshold Converged? Maximum Force 0.094321 0.000450 NO RMS Force 0.017721 0.000300 NO Maximum Displacement 0.800693 0.001800 NO RMS Displacement 0.179848 0.001200 NO Predicted change in Energy=-7.243380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.498576 -0.402917 0.037100 2 1 0 -3.538804 -0.531836 -0.196060 3 1 0 -1.892303 0.024307 -0.727922 4 6 0 -2.006152 -0.815407 1.189039 5 6 0 -0.602790 -0.762228 1.710933 6 1 0 -2.673888 -1.320182 1.865717 7 6 0 0.188169 0.643877 2.174066 8 1 0 -0.561227 -1.316731 2.633868 9 1 0 0.362229 -1.442670 0.991646 10 6 0 0.536725 1.817910 1.285500 11 1 0 -0.127232 1.047882 3.134082 12 1 0 1.167050 0.245731 2.362423 13 1 0 1.159712 2.539526 1.826044 14 6 0 -0.273108 2.452592 0.411047 15 1 0 0.082782 3.325108 -0.105509 16 1 0 -1.282577 2.172422 0.193965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073805 0.000000 3 H 1.065526 1.817453 0.000000 4 C 1.318936 2.085169 2.095905 0.000000 5 C 2.554375 3.508544 2.868710 1.498209 0.000000 6 H 2.053278 2.370758 3.024151 1.076365 2.150516 7 C 3.589012 4.570572 3.624054 2.813332 1.678463 8 H 3.366241 4.182166 3.856394 2.103964 1.077501 9 H 3.190055 4.178315 3.192467 2.457977 1.382619 10 C 3.962781 4.932166 3.629195 3.661952 2.852472 11 H 4.161657 5.022368 4.367866 3.284110 2.351171 12 H 4.389156 5.412532 4.354182 3.545710 2.138399 13 H 5.024079 5.966425 4.707852 4.656614 3.744495 14 C 3.639571 4.465441 3.132987 3.780018 3.483312 15 H 4.536730 5.291513 3.896620 4.814911 4.525018 16 H 2.852303 3.543401 2.415789 3.231231 3.372755 6 7 8 9 10 6 H 0.000000 7 C 3.484821 0.000000 8 H 2.247978 2.148719 0.000000 9 H 3.161804 2.404598 1.888260 0.000000 10 C 4.526843 1.513074 3.584629 3.278441 0.000000 11 H 3.701612 1.088268 2.455597 3.321513 2.109748 12 H 4.177512 1.073409 2.345615 2.318936 2.007192 13 H 5.440167 2.158356 4.299410 4.146092 1.095916 14 C 4.702514 2.567579 4.385401 3.989212 1.350304 15 H 5.750103 3.520876 5.428223 4.900362 2.100623 16 H 4.114460 2.901784 4.318294 4.050996 2.151044 11 12 13 14 15 11 H 0.000000 12 H 1.707064 0.000000 13 H 2.364781 2.355685 0.000000 14 C 3.067476 3.279049 2.015626 0.000000 15 H 3.965453 4.092541 2.346874 1.074603 0.000000 16 H 3.353163 3.796712 2.960275 1.069882 1.811788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917707 -1.157629 0.092804 2 1 0 -2.718704 -1.743229 -0.317724 3 1 0 -1.284501 -1.649363 0.794655 4 6 0 -1.780695 0.116455 -0.219496 5 6 0 -0.768138 1.118386 0.244715 6 1 0 -2.521738 0.554994 -0.865328 7 6 0 0.852584 1.106354 -0.191582 8 1 0 -1.056739 2.089541 -0.122130 9 1 0 -0.726225 1.389006 1.599943 10 6 0 1.864063 0.025978 0.123210 11 1 0 1.053584 1.451917 -1.203763 12 1 0 1.213524 1.898892 0.435962 13 1 0 2.870338 0.340237 -0.176261 14 6 0 1.716485 -1.306601 -0.037337 15 1 0 2.547000 -1.960242 0.157004 16 1 0 0.823912 -1.789406 -0.376250 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0618176 2.3148139 1.6722770 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 213.3889875872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.596930987 A.U. after 13 cycles Convg = 0.2678D-08 -V/T = 2.0038 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 0.003669894 -0.005053268 0.003348984 2 1 0.000263816 -0.000005459 0.000490842 3 1 0.003824411 0.004650631 -0.002742473 4 6 -0.003134718 -0.000529268 -0.003764121 5 6 0.089662113 -0.004570363 -0.022334430 6 1 -0.002396658 0.003586129 0.001175696 7 6 0.007872673 -0.029754227 -0.015906676 8 1 -0.002175917 -0.003373678 0.002034484 9 1 -0.070990026 0.047092431 0.036382969 10 6 -0.067290861 0.050809347 0.005309078 11 1 -0.013370489 -0.006874510 -0.003136055 12 1 0.006711288 -0.010198640 0.010923637 13 1 0.024938866 -0.020715445 -0.018868889 14 6 0.021148803 -0.017798382 0.008997617 15 1 -0.002915428 0.006064437 0.007461573 16 1 0.004182231 -0.013329734 -0.009372237 ------------------------------------------------------------------- Cartesian Forces: Max 0.089662113 RMS 0.024485249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.091652242 RMS 0.015346628 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00636 0.00692 0.01735 0.02374 Eigenvalues --- 0.02491 0.02823 0.03192 0.03201 0.03260 Eigenvalues --- 0.03299 0.04757 0.05324 0.05456 0.11125 Eigenvalues --- 0.12236 0.14313 0.14487 0.15559 0.15990 Eigenvalues --- 0.15999 0.16000 0.16002 0.16952 0.22041 Eigenvalues --- 0.22142 0.22731 0.29341 0.31346 0.31826 Eigenvalues --- 0.35362 0.35442 0.35697 0.36487 0.36520 Eigenvalues --- 0.36619 0.36798 0.36800 0.36942 0.62712 Eigenvalues --- 0.64632 2.65592 RFO step: Lambda=-9.08239997D-02 EMin= 2.32731361D-03 Quartic linear search produced a step of 0.78302. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.12287203 RMS(Int)= 0.07528411 Iteration 2 RMS(Cart)= 0.02428458 RMS(Int)= 0.05088875 Iteration 3 RMS(Cart)= 0.02304464 RMS(Int)= 0.02689894 Iteration 4 RMS(Cart)= 0.02300887 RMS(Int)= 0.00581077 Iteration 5 RMS(Cart)= 0.00198602 RMS(Int)= 0.00541915 Iteration 6 RMS(Cart)= 0.00000077 RMS(Int)= 0.00541915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02920 -0.00036 -0.00005 -0.00047 -0.00052 2.02868 R2 2.01355 0.00601 -0.00100 0.00746 0.00646 2.02001 R3 2.49243 -0.00398 0.00748 -0.01153 -0.00405 2.48838 R4 2.83120 -0.00166 -0.02061 0.01372 -0.00689 2.82431 R5 2.03404 0.00054 0.00071 0.00115 0.00186 2.03589 R6 3.17184 -0.04786 0.08625 -0.13179 -0.04554 3.12630 R7 2.03618 0.00339 -0.00646 0.01049 0.00403 2.04021 R8 2.61277 -0.09165 -0.30077 -0.45594 -0.75670 1.85607 R9 2.85930 0.00311 -0.00751 0.02132 0.01381 2.87311 R10 2.05653 -0.00144 0.00287 -0.00416 -0.00129 2.05524 R11 2.02845 0.01182 -0.01064 0.03053 0.01990 2.04835 R12 2.07098 -0.00877 0.01867 -0.02647 -0.00779 2.06319 R13 2.55170 -0.02981 0.03421 -0.05695 -0.02274 2.52896 R14 2.03071 0.00037 0.00062 0.00108 0.00170 2.03241 R15 2.02178 0.00145 0.00359 -0.00481 -0.00121 2.02057 A1 2.03023 0.00096 0.00132 0.00177 0.00296 2.03318 A2 2.11037 0.00015 -0.00700 0.00084 -0.00629 2.10407 A3 2.14127 -0.00101 0.00500 -0.00285 0.00201 2.14329 A4 2.26901 -0.01295 0.01913 -0.01776 0.00122 2.27023 A5 2.05344 0.00494 -0.00155 -0.00211 -0.00382 2.04962 A6 1.95923 0.00804 -0.01824 0.01922 0.00083 1.96006 A7 2.17397 -0.01437 0.03276 0.02003 0.05355 2.22752 A8 1.89256 0.00366 0.00137 -0.00163 -0.00461 1.88795 A9 2.04327 -0.00674 -0.20478 0.01246 -0.20316 1.84011 A10 1.74832 0.00694 -0.03239 -0.00424 -0.03260 1.71572 A11 1.79971 0.01286 0.21332 -0.04994 0.17227 1.97198 A12 1.73698 0.00273 0.00598 0.02606 0.02236 1.75935 A13 2.20997 -0.02414 0.04372 -0.00687 0.03353 2.24350 A14 2.00185 -0.00395 -0.08298 -0.03033 -0.11021 1.89164 A15 1.73902 0.00253 0.14110 -0.07250 0.06829 1.80730 A16 1.87210 0.01751 0.01537 0.01481 0.02886 1.90095 A17 1.75257 0.01407 -0.07887 0.09378 0.00587 1.75845 A18 1.82059 -0.00068 -0.03900 0.01984 -0.01331 1.80728 A19 1.93073 -0.00058 -0.04378 0.02139 -0.03183 1.89890 A20 2.22290 -0.00602 -0.00633 0.02804 0.01482 2.23772 A21 1.92928 0.01555 0.10580 0.01591 0.11711 2.04639 A22 2.08784 0.00229 -0.01759 0.01335 -0.00425 2.08359 A23 2.18241 -0.00546 0.02481 -0.02787 -0.00307 2.17934 A24 2.01260 0.00327 -0.00729 0.01465 0.00736 2.01996 D1 3.12101 0.00064 0.00103 -0.00929 -0.00827 3.11274 D2 0.04336 -0.00044 0.01831 0.00387 0.02220 0.06556 D3 0.03661 -0.00163 0.01945 -0.00408 0.01534 0.05195 D4 -3.04104 -0.00272 0.03672 0.00908 0.04581 -2.99523 D5 1.23187 -0.00219 0.09771 0.03002 0.11895 1.35082 D6 -3.00743 0.00064 0.07737 0.03704 0.10695 -2.90047 D7 -1.06172 0.00279 -0.06001 0.07558 0.03176 -1.02996 D8 -1.97092 -0.00119 0.08146 0.01687 0.08958 -1.88133 D9 0.07297 0.00164 0.06111 0.02389 0.07759 0.15056 D10 2.01868 0.00379 -0.07626 0.06244 0.00239 2.02107 D11 -1.10029 0.00988 0.01238 0.04264 0.05144 -1.04885 D12 1.31678 0.00099 -0.02619 0.01161 -0.01728 1.29949 D13 -3.03367 0.00020 -0.01142 -0.01655 -0.03863 -3.07230 D14 3.07259 0.00750 0.01866 0.03628 0.05526 3.12785 D15 -0.79353 -0.00140 -0.01992 0.00524 -0.01347 -0.80700 D16 1.13921 -0.00218 -0.00515 -0.02291 -0.03481 1.10440 D17 1.28575 -0.00033 -0.03086 0.02174 0.00033 1.28608 D18 -2.58037 -0.00922 -0.06944 -0.00930 -0.06839 -2.64876 D19 -0.64763 -0.01001 -0.05467 -0.03745 -0.08974 -0.73737 D20 -3.01863 0.00432 0.01991 0.08048 0.09812 -2.92051 D21 0.83200 -0.01597 -0.10140 -0.02592 -0.12351 0.70850 D22 0.80523 0.01838 0.08954 0.12403 0.21230 1.01753 D23 -1.62732 -0.00190 -0.03178 0.01764 -0.00933 -1.63664 D24 -1.09163 0.00840 0.15981 0.06140 0.21563 -0.87600 D25 2.75901 -0.01189 0.03849 -0.04499 -0.00599 2.75301 D26 3.05994 -0.00135 -0.03126 0.00469 -0.02093 3.03901 D27 -0.05230 -0.00582 -0.02764 -0.00104 -0.02304 -0.07534 D28 0.62692 -0.01643 -0.09836 -0.10340 -0.20740 0.41952 D29 -2.48532 -0.02091 -0.09473 -0.10913 -0.20950 -2.69482 Item Value Threshold Converged? Maximum Force 0.091652 0.000450 NO RMS Force 0.015347 0.000300 NO Maximum Displacement 0.791030 0.001800 NO RMS Displacement 0.146034 0.001200 NO Predicted change in Energy=-7.364091D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.500036 -0.524243 -0.000046 2 1 0 -3.543722 -0.680196 -0.197187 3 1 0 -1.903146 -0.195370 -0.823577 4 6 0 -1.990615 -0.815601 1.178743 5 6 0 -0.582321 -0.716947 1.669341 6 1 0 -2.645444 -1.269154 1.904115 7 6 0 0.231409 0.645622 2.136438 8 1 0 -0.508970 -1.267440 2.595184 9 1 0 -0.056366 -1.291711 1.071251 10 6 0 0.544430 1.889006 1.319383 11 1 0 -0.140112 0.949363 3.112428 12 1 0 1.231637 0.284622 2.346545 13 1 0 1.280786 2.488181 1.858624 14 6 0 -0.245495 2.527490 0.447995 15 1 0 0.086795 3.454510 0.015644 16 1 0 -1.218821 2.199252 0.151057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073529 0.000000 3 H 1.068942 1.821787 0.000000 4 C 1.316793 2.079340 2.098004 0.000000 5 C 2.549828 3.500739 2.869018 1.494561 0.000000 6 H 2.049845 2.359924 3.023958 1.077347 2.148611 7 C 3.659773 4.631976 3.745034 2.826613 1.654367 8 H 3.354386 4.165562 3.844605 2.098984 1.079632 9 H 2.776366 3.760922 2.864077 1.994882 0.982189 10 C 4.102858 5.061004 3.863617 3.709600 2.860600 11 H 4.174716 5.019320 4.462157 3.206025 2.248253 12 H 4.481756 5.495952 4.484076 3.599605 2.179952 13 H 5.179186 6.127058 4.953087 4.698859 3.712121 14 C 3.820572 4.645837 3.432007 3.841314 3.483032 15 H 4.745780 5.506518 4.240966 4.888996 4.536903 16 H 3.013597 3.717210 2.674402 3.277368 3.348811 6 7 8 9 10 6 H 0.000000 7 C 3.463615 0.000000 8 H 2.245462 2.102002 0.000000 9 H 2.719834 2.229506 1.589909 0.000000 10 C 4.526719 1.520383 3.563772 3.246458 0.000000 11 H 3.557883 1.087586 2.306038 3.032463 2.136946 12 H 4.200205 1.083938 2.345299 2.402114 2.025182 13 H 5.434603 2.138550 4.224977 4.086015 1.091792 14 C 4.721710 2.572879 4.368218 3.874341 1.338269 15 H 5.774466 3.522575 5.413481 4.864301 2.088054 16 H 4.139844 2.908379 4.300651 3.792741 2.137825 11 12 13 14 15 11 H 0.000000 12 H 1.705917 0.000000 13 H 2.441093 2.257466 0.000000 14 C 3.098515 3.288901 2.078690 0.000000 15 H 3.989652 4.097799 2.399163 1.075505 0.000000 16 H 3.390510 3.806668 3.040937 1.069240 1.816217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039582 -1.103599 0.111809 2 1 0 -2.856264 -1.638830 -0.334312 3 1 0 -1.511343 -1.605237 0.894088 4 6 0 -1.779694 0.137742 -0.242413 5 6 0 -0.733241 1.081441 0.255664 6 1 0 -2.451702 0.605098 -0.942883 7 6 0 0.877442 1.094205 -0.121787 8 1 0 -0.982294 2.073387 -0.090200 9 1 0 -0.902247 1.174430 1.218724 10 6 0 1.911448 0.002155 0.101416 11 1 0 0.990343 1.485898 -1.130090 12 1 0 1.278613 1.883405 0.503630 13 1 0 2.906759 0.422798 -0.054869 14 6 0 1.770772 -1.317988 -0.067099 15 1 0 2.628100 -1.958161 0.041886 16 1 0 0.857161 -1.806532 -0.331513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2875302 2.2040840 1.6253662 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 214.2037427008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.636143796 A.U. after 13 cycles Convg = 0.8430D-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 0.005292532 -0.005427611 -0.000019050 2 1 0.000589767 -0.001315568 -0.001127956 3 1 0.002010300 0.007273054 -0.001489554 4 6 -0.021029295 0.010170815 0.012230420 5 6 -0.016031684 0.058552757 0.065014140 6 1 -0.004754818 0.006253189 0.000362997 7 6 0.002402291 -0.023539452 -0.011709976 8 1 -0.008336048 -0.001914983 0.007244221 9 1 0.066233453 -0.039723087 -0.067827083 10 6 -0.050516498 0.027845969 0.010791346 11 1 -0.007191092 0.001371510 -0.004447600 12 1 -0.000864885 -0.012892901 0.004321963 13 1 0.010413965 -0.010012539 -0.021106159 14 6 0.021883560 -0.009031102 0.009375372 15 1 -0.003105882 0.002486654 0.003817321 16 1 0.003004333 -0.010096704 -0.005430403 ------------------------------------------------------------------- Cartesian Forces: Max 0.067827083 RMS 0.022982547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.100015354 RMS 0.016475092 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.92D-02 DEPred=-7.36D-02 R= 5.32D-01 SS= 1.41D+00 RLast= 9.77D-01 DXNew= 8.4853D-01 2.9318D+00 Trust test= 5.32D-01 RLast= 9.77D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00636 0.00683 0.01733 0.02064 Eigenvalues --- 0.02403 0.02567 0.03169 0.03204 0.03208 Eigenvalues --- 0.03303 0.05108 0.05297 0.11187 0.12407 Eigenvalues --- 0.14141 0.14815 0.15163 0.15975 0.15999 Eigenvalues --- 0.16000 0.16002 0.16473 0.21883 0.22097 Eigenvalues --- 0.22375 0.24869 0.29430 0.31602 0.31879 Eigenvalues --- 0.35362 0.35490 0.35678 0.36483 0.36520 Eigenvalues --- 0.36619 0.36798 0.36800 0.36883 0.62704 Eigenvalues --- 0.63870 2.42395 RFO step: Lambda=-4.82985058D-02 EMin= 2.32433450D-03 Quartic linear search produced a step of -0.23703. Iteration 1 RMS(Cart)= 0.10930174 RMS(Int)= 0.01419365 Iteration 2 RMS(Cart)= 0.01343101 RMS(Int)= 0.00159020 Iteration 3 RMS(Cart)= 0.00014414 RMS(Int)= 0.00158517 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00158517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02868 -0.00018 0.00012 -0.00039 -0.00027 2.02841 R2 2.02001 0.00451 -0.00153 0.00874 0.00721 2.02722 R3 2.48838 -0.00058 0.00096 -0.00493 -0.00397 2.48441 R4 2.82431 0.01247 0.00163 0.02865 0.03028 2.85459 R5 2.03589 0.00050 -0.00044 0.00124 0.00080 2.03669 R6 3.12630 -0.04375 0.01079 -0.12987 -0.11908 3.00722 R7 2.04021 0.00662 -0.00095 0.01460 0.01364 2.05385 R8 1.85607 0.10002 0.17936 0.11019 0.28956 2.14563 R9 2.87311 -0.00143 -0.00327 0.00811 0.00484 2.87794 R10 2.05524 -0.00115 0.00031 -0.00358 -0.00327 2.05197 R11 2.04835 0.00433 -0.00472 0.01952 0.01481 2.06315 R12 2.06319 -0.00890 0.00185 -0.02367 -0.02182 2.04137 R13 2.52896 -0.02585 0.00539 -0.04694 -0.04155 2.48741 R14 2.03241 -0.00035 -0.00040 0.00001 -0.00040 2.03201 R15 2.02057 0.00187 0.00029 -0.00043 -0.00015 2.02042 A1 2.03318 -0.00015 -0.00070 -0.00043 -0.00113 2.03205 A2 2.10407 0.00122 0.00149 0.00103 0.00253 2.10660 A3 2.14329 -0.00082 -0.00048 -0.00170 -0.00218 2.14111 A4 2.27023 -0.01792 -0.00029 -0.03529 -0.03576 2.23447 A5 2.04962 0.00523 0.00091 0.00118 0.00192 2.05155 A6 1.96006 0.01275 -0.00020 0.03085 0.03045 1.99051 A7 2.22752 -0.03246 -0.01269 -0.03647 -0.04989 2.17762 A8 1.88795 0.00206 0.00109 -0.01445 -0.01331 1.87464 A9 1.84011 0.02577 0.04816 0.00650 0.05414 1.89425 A10 1.71572 0.01473 0.00773 0.01793 0.02541 1.74112 A11 1.97198 -0.00623 -0.04083 0.00101 -0.04025 1.93173 A12 1.75935 0.00234 -0.00530 0.04619 0.04202 1.80136 A13 2.24350 -0.03142 -0.00795 -0.03704 -0.04551 2.19799 A14 1.89164 0.00885 0.02612 -0.04441 -0.02046 1.87118 A15 1.80730 -0.00194 -0.01619 -0.00683 -0.02156 1.78574 A16 1.90095 0.01018 -0.00684 0.00275 -0.00652 1.89443 A17 1.75845 0.02013 -0.00139 0.10329 0.10318 1.86162 A18 1.80728 -0.00050 0.00315 0.00706 0.00896 1.81624 A19 1.89890 0.00814 0.00755 0.03669 0.03777 1.93667 A20 2.23772 -0.00692 -0.00351 0.02188 0.01177 2.24949 A21 2.04639 0.00313 -0.02776 0.05875 0.02386 2.07025 A22 2.08359 0.00451 0.00101 0.01474 0.01575 2.09934 A23 2.17934 -0.00729 0.00073 -0.02827 -0.02755 2.15180 A24 2.01996 0.00287 -0.00174 0.01359 0.01184 2.03180 D1 3.11274 -0.00067 0.00196 -0.02751 -0.02540 3.08734 D2 0.06556 -0.00227 -0.00526 0.01757 0.01216 0.07772 D3 0.05195 -0.00449 -0.00364 -0.01067 -0.01416 0.03779 D4 -2.99523 -0.00609 -0.01086 0.03441 0.02340 -2.97183 D5 1.35082 -0.00454 -0.02820 0.15123 0.12292 1.47374 D6 -2.90047 -0.00514 -0.02535 0.13544 0.11066 -2.78982 D7 -1.02996 0.00935 -0.00753 0.18444 0.17676 -0.85321 D8 -1.88133 -0.00324 -0.02123 0.10691 0.08536 -1.79597 D9 0.15056 -0.00383 -0.01839 0.09112 0.07310 0.22367 D10 2.02107 0.01065 -0.00057 0.14012 0.13920 2.16028 D11 -1.04885 0.00533 -0.01219 0.05678 0.04388 -1.00497 D12 1.29949 -0.00295 0.00410 -0.04880 -0.04475 1.25474 D13 -3.07230 -0.00105 0.00916 -0.06049 -0.05117 -3.12347 D14 3.12785 0.00831 -0.01310 0.08239 0.06868 -3.08666 D15 -0.80700 0.00003 0.00319 -0.02319 -0.01996 -0.82695 D16 1.10440 0.00193 0.00825 -0.03487 -0.02638 1.07802 D17 1.28608 0.00029 -0.00008 0.02180 0.02153 1.30761 D18 -2.64876 -0.00799 0.01621 -0.08378 -0.06711 -2.71587 D19 -0.73737 -0.00609 0.02127 -0.09547 -0.07353 -0.81089 D20 -2.92051 0.00329 -0.02326 0.19593 0.17448 -2.74603 D21 0.70850 -0.00833 0.02928 -0.08765 -0.05888 0.64962 D22 1.01753 0.01218 -0.05032 0.31824 0.26911 1.28664 D23 -1.63664 0.00057 0.00221 0.03466 0.03575 -1.60090 D24 -0.87600 0.00098 -0.05111 0.26570 0.21507 -0.66093 D25 2.75301 -0.01064 0.00142 -0.01787 -0.01830 2.73472 D26 3.03901 0.00179 0.00496 0.01592 0.01992 3.05892 D27 -0.07534 -0.00209 0.00546 0.01311 0.01761 -0.05773 D28 0.41952 -0.01149 0.04916 -0.28166 -0.23154 0.18798 D29 -2.69482 -0.01537 0.04966 -0.28447 -0.23385 -2.92867 Item Value Threshold Converged? Maximum Force 0.100015 0.000450 NO RMS Force 0.016475 0.000300 NO Maximum Displacement 0.374404 0.001800 NO RMS Displacement 0.117880 0.001200 NO Predicted change in Energy=-4.114865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427157 -0.455013 -0.004899 2 1 0 -3.472072 -0.548441 -0.232025 3 1 0 -1.777297 -0.233727 -0.829231 4 6 0 -1.978677 -0.702860 1.205826 5 6 0 -0.547705 -0.686868 1.689484 6 1 0 -2.683935 -1.071028 1.932907 7 6 0 0.235147 0.614601 2.164595 8 1 0 -0.507474 -1.270671 2.605346 9 1 0 0.084193 -1.293528 0.967099 10 6 0 0.466051 1.871159 1.335682 11 1 0 -0.178942 0.905859 3.125208 12 1 0 1.221425 0.216253 2.410654 13 1 0 1.319860 2.423308 1.700467 14 6 0 -0.343990 2.456373 0.478969 15 1 0 -0.067209 3.389255 0.021386 16 1 0 -1.302208 2.062713 0.214469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073388 0.000000 3 H 1.072757 1.824270 0.000000 4 C 1.314693 2.078819 2.098117 0.000000 5 C 2.541069 3.501897 2.839218 1.510584 0.000000 6 H 2.049513 2.362454 3.025306 1.077768 2.184104 7 C 3.597032 4.565077 3.705751 2.748811 1.591355 8 H 3.341236 4.166669 3.805788 2.108437 1.086852 9 H 2.820419 3.826234 2.795554 2.159007 1.135417 10 C 3.947009 4.880674 3.761649 3.552342 2.774235 11 H 4.087054 4.922469 4.414859 3.083999 2.175791 12 H 4.426923 5.440351 4.437530 3.540768 2.113181 13 H 5.023260 5.960573 4.801208 4.571427 3.627825 14 C 3.612461 4.395374 3.316986 3.630603 3.374435 15 H 4.510925 5.211790 4.095602 4.669263 4.430374 16 H 2.766329 3.424294 2.566838 3.014763 3.210163 6 7 8 9 10 6 H 0.000000 7 C 3.378767 0.000000 8 H 2.286703 2.073644 0.000000 9 H 2.940208 2.257818 1.741966 0.000000 10 C 4.351500 1.522942 3.525747 3.208880 0.000000 11 H 3.406560 1.085854 2.261741 3.092568 2.133125 12 H 4.139707 1.091774 2.288655 2.378359 2.113024 13 H 5.319284 2.159499 4.219412 3.984919 1.080244 14 C 4.475693 2.562978 4.294073 3.805702 1.316282 15 H 5.513193 3.519015 5.346550 4.779723 2.077584 16 H 3.831780 2.874627 4.178438 3.708492 2.102511 11 12 13 14 15 11 H 0.000000 12 H 1.716733 0.000000 13 H 2.564946 2.320592 0.000000 14 C 3.071467 3.346650 2.064352 0.000000 15 H 3.976613 4.175778 2.382505 1.075295 0.000000 16 H 3.327527 3.821174 3.035368 1.069163 1.822695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972603 -1.063637 0.150727 2 1 0 -2.758669 -1.639678 -0.299206 3 1 0 -1.504799 -1.489158 1.017272 4 6 0 -1.685002 0.140399 -0.291990 5 6 0 -0.666180 1.113479 0.252969 6 1 0 -2.312351 0.549492 -1.067012 7 6 0 0.881513 1.109118 -0.117216 8 1 0 -0.938266 2.103218 -0.104289 9 1 0 -0.809528 1.194639 1.376372 10 6 0 1.842952 -0.056396 0.074000 11 1 0 0.968306 1.464178 -1.139702 12 1 0 1.267076 1.934873 0.483983 13 1 0 2.864733 0.290153 0.126859 14 6 0 1.621398 -1.344488 -0.081981 15 1 0 2.427310 -2.049318 0.017926 16 1 0 0.663722 -1.749244 -0.331257 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1625274 2.4056335 1.7338130 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 216.6689639328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.665315947 A.U. after 12 cycles Convg = 0.6904D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002574880 -0.005588226 -0.004139604 2 1 0.000000601 -0.000096680 -0.000922198 3 1 0.000805731 0.005668726 0.000515187 4 6 -0.004087372 0.002960149 0.007364477 5 6 0.030349871 -0.018330082 -0.011871001 6 1 -0.001280539 0.008008902 0.002142755 7 6 0.001470981 -0.011859299 -0.003352334 8 1 -0.003822408 -0.004258385 -0.002552949 9 1 -0.013516271 0.024188461 0.014234035 10 6 -0.012785269 0.001512532 0.014363450 11 1 -0.004031092 0.003570234 -0.001366982 12 1 -0.002217390 0.002410935 -0.000948960 13 1 0.004544924 -0.004036636 -0.009893192 14 6 0.002398507 -0.000416905 -0.002303597 15 1 -0.001624693 0.000432464 0.001654335 16 1 0.001219539 -0.004166190 -0.002923423 ------------------------------------------------------------------- Cartesian Forces: Max 0.030349871 RMS 0.008409151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029502405 RMS 0.007139074 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.92D-02 DEPred=-4.11D-02 R= 7.09D-01 SS= 1.41D+00 RLast= 7.13D-01 DXNew= 1.4270D+00 2.1394D+00 Trust test= 7.09D-01 RLast= 7.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00633 0.00665 0.01736 0.01925 Eigenvalues --- 0.02686 0.02850 0.03163 0.03210 0.03243 Eigenvalues --- 0.03325 0.05195 0.05372 0.10717 0.11979 Eigenvalues --- 0.13757 0.14763 0.15624 0.15948 0.15998 Eigenvalues --- 0.16000 0.16002 0.16337 0.21994 0.22024 Eigenvalues --- 0.22287 0.27917 0.30962 0.31570 0.35348 Eigenvalues --- 0.35391 0.35665 0.36421 0.36519 0.36598 Eigenvalues --- 0.36682 0.36800 0.36804 0.42402 0.62518 Eigenvalues --- 0.62718 2.36571 RFO step: Lambda=-1.88093521D-02 EMin= 2.32429150D-03 Quartic linear search produced a step of 0.12040. Iteration 1 RMS(Cart)= 0.15205446 RMS(Int)= 0.01356608 Iteration 2 RMS(Cart)= 0.01596845 RMS(Int)= 0.00120997 Iteration 3 RMS(Cart)= 0.00022564 RMS(Int)= 0.00119503 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00119503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00020 -0.00003 0.00054 0.00051 2.02892 R2 2.02722 0.00126 0.00087 0.00359 0.00445 2.03167 R3 2.48441 0.00303 -0.00048 0.00620 0.00572 2.49013 R4 2.85459 0.00018 0.00365 0.00621 0.00986 2.86445 R5 2.03669 -0.00045 0.00010 -0.00121 -0.00112 2.03557 R6 3.00722 -0.01711 -0.01434 -0.05754 -0.07188 2.93535 R7 2.05385 -0.00001 0.00164 0.00136 0.00300 2.05686 R8 2.14563 -0.02950 0.03486 -0.10366 -0.06880 2.07683 R9 2.87794 -0.00694 0.00058 -0.02164 -0.02106 2.85689 R10 2.05197 0.00129 -0.00039 0.00332 0.00292 2.05489 R11 2.06315 -0.00310 0.00178 -0.00939 -0.00761 2.05554 R12 2.04137 -0.00181 -0.00263 -0.00597 -0.00860 2.03277 R13 2.48741 -0.00075 -0.00500 -0.00334 -0.00834 2.47907 R14 2.03201 -0.00075 -0.00005 -0.00218 -0.00223 2.02979 R15 2.02042 0.00116 -0.00002 0.00346 0.00344 2.02386 A1 2.03205 -0.00017 -0.00014 -0.00208 -0.00236 2.02970 A2 2.10660 0.00155 0.00030 0.00838 0.00854 2.11514 A3 2.14111 -0.00104 -0.00026 -0.00379 -0.00420 2.13691 A4 2.23447 -0.00993 -0.00431 -0.03468 -0.03903 2.19544 A5 2.05155 0.00486 0.00023 0.01478 0.01498 2.06652 A6 1.99051 0.00526 0.00367 0.01931 0.02293 2.01344 A7 2.17762 -0.02358 -0.00601 -0.08964 -0.09648 2.08114 A8 1.87464 0.00169 -0.00160 -0.00738 -0.00773 1.86691 A9 1.89425 0.01204 0.00652 0.04729 0.05101 1.94526 A10 1.74112 0.01282 0.00306 0.06181 0.06508 1.80621 A11 1.93173 0.00126 -0.00485 -0.01528 -0.02083 1.91090 A12 1.80136 -0.00072 0.00506 0.02469 0.02959 1.83095 A13 2.19799 -0.02283 -0.00548 -0.07520 -0.08093 2.11705 A14 1.87118 0.00782 -0.00246 0.03582 0.03184 1.90302 A15 1.78574 0.00818 -0.00260 0.03035 0.02803 1.81377 A16 1.89443 0.00553 -0.00079 -0.00026 -0.00174 1.89269 A17 1.86162 0.00537 0.01242 0.01242 0.02554 1.88716 A18 1.81624 -0.00092 0.00108 0.01215 0.01232 1.82856 A19 1.93667 0.00599 0.00455 0.04128 0.04144 1.97812 A20 2.24949 -0.00666 0.00142 -0.01310 -0.01613 2.23336 A21 2.07025 0.00170 0.00287 -0.00049 -0.00218 2.06806 A22 2.09934 0.00187 0.00190 0.00969 0.01155 2.11089 A23 2.15180 -0.00253 -0.00332 -0.01254 -0.01589 2.13591 A24 2.03180 0.00071 0.00143 0.00254 0.00393 2.03573 D1 3.08734 0.00096 -0.00306 -0.00615 -0.00917 3.07817 D2 0.07772 -0.00151 0.00146 -0.00216 -0.00073 0.07699 D3 0.03779 -0.00354 -0.00170 -0.03973 -0.04140 -0.00361 D4 -2.97183 -0.00601 0.00282 -0.03574 -0.03296 -3.00479 D5 1.47374 -0.00407 0.01480 0.17357 0.18727 1.66100 D6 -2.78982 -0.00072 0.01332 0.19186 0.20548 -2.58434 D7 -0.85321 0.00485 0.02128 0.23872 0.26087 -0.59234 D8 -1.79597 -0.00165 0.01028 0.16959 0.17872 -1.61725 D9 0.22367 0.00170 0.00880 0.18787 0.19693 0.42060 D10 2.16028 0.00727 0.01676 0.23474 0.25232 2.41259 D11 -1.00497 0.00274 0.00528 -0.00469 -0.00093 -1.00590 D12 1.25474 -0.00192 -0.00539 -0.03739 -0.04457 1.21017 D13 -3.12347 0.00302 -0.00616 0.00036 -0.00689 -3.13036 D14 -3.08666 0.00285 0.00827 0.00270 0.01139 -3.07527 D15 -0.82695 -0.00181 -0.00240 -0.03001 -0.03225 -0.85920 D16 1.07802 0.00312 -0.00318 0.00774 0.00543 1.08345 D17 1.30761 -0.00255 0.00259 -0.04815 -0.04463 1.26298 D18 -2.71587 -0.00722 -0.00808 -0.08085 -0.08827 -2.80414 D19 -0.81089 -0.00228 -0.00885 -0.04310 -0.05059 -0.86149 D20 -2.74603 0.00125 0.02101 0.20669 0.22902 -2.51701 D21 0.64962 -0.00413 -0.00709 0.07635 0.06913 0.71875 D22 1.28664 0.00530 0.03240 0.22618 0.25883 1.54547 D23 -1.60090 -0.00008 0.00430 0.09583 0.09894 -1.50195 D24 -0.66093 0.00127 0.02589 0.20639 0.23288 -0.42805 D25 2.73472 -0.00411 -0.00220 0.07605 0.07299 2.80771 D26 3.05892 0.00116 0.00240 0.02266 0.02418 3.08310 D27 -0.05773 -0.00102 0.00212 0.03837 0.03961 -0.01812 D28 0.18798 -0.00497 -0.02788 -0.12108 -0.14808 0.03990 D29 -2.92867 -0.00715 -0.02815 -0.10537 -0.13265 -3.06132 Item Value Threshold Converged? Maximum Force 0.029502 0.000450 NO RMS Force 0.007139 0.000300 NO Maximum Displacement 0.595458 0.001800 NO RMS Displacement 0.160030 0.001200 NO Predicted change in Energy=-1.277982D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314203 -0.393001 -0.037479 2 1 0 -3.354564 -0.372350 -0.301989 3 1 0 -1.614559 -0.320927 -0.850607 4 6 0 -1.930946 -0.564175 1.211599 5 6 0 -0.497981 -0.687567 1.690178 6 1 0 -2.684483 -0.755925 1.957068 7 6 0 0.240040 0.576688 2.209590 8 1 0 -0.507651 -1.348966 2.554564 9 1 0 0.130679 -1.200409 0.948827 10 6 0 0.403274 1.803211 1.340950 11 1 0 -0.201210 0.881353 3.155591 12 1 0 1.231219 0.212424 2.470490 13 1 0 1.341664 2.307992 1.488390 14 6 0 -0.480286 2.346743 0.537900 15 1 0 -0.260739 3.255585 0.009193 16 1 0 -1.460244 1.936708 0.401672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073659 0.000000 3 H 1.075115 1.825169 0.000000 4 C 1.317719 2.086728 2.100467 0.000000 5 C 2.523932 3.496879 2.799422 1.515801 0.000000 6 H 2.060835 2.387358 3.035951 1.077177 2.203791 7 C 3.537480 4.486633 3.689180 2.647779 1.553320 8 H 3.300937 4.149529 3.725225 2.108369 1.088442 9 H 2.757201 3.794357 2.656560 2.173509 1.099009 10 C 3.756074 4.642592 3.658761 3.327135 2.671740 11 H 4.035395 4.844613 4.415049 2.976683 2.167260 12 H 4.384799 5.390547 4.405973 3.491016 2.099762 13 H 4.794684 5.695985 4.595799 4.363018 3.521133 14 C 3.346716 4.044793 3.214186 3.321404 3.245781 15 H 4.187012 4.778127 3.919633 4.338886 4.293069 16 H 2.519850 3.068442 2.586297 2.670572 3.077827 6 7 8 9 10 6 H 0.000000 7 C 3.223733 0.000000 8 H 2.333944 2.094324 0.000000 9 H 3.023120 2.181640 1.734338 0.000000 10 C 4.057465 1.511800 3.498409 3.041348 0.000000 11 H 3.206834 1.087401 2.330121 3.051834 2.123239 12 H 4.066205 1.087747 2.338520 2.350051 2.119423 13 H 5.081053 2.175113 4.234387 3.750531 1.075694 14 C 4.061904 2.538997 4.210219 3.622765 1.311867 15 H 5.075526 3.502715 5.267046 4.570776 2.079394 16 H 3.341899 2.830050 4.042033 3.559764 2.091115 11 12 13 14 15 11 H 0.000000 12 H 1.722986 0.000000 13 H 2.682409 2.316921 0.000000 14 C 3.012898 3.349547 2.055343 0.000000 15 H 3.942123 4.188645 2.377740 1.074116 0.000000 16 H 3.206713 3.807510 3.028117 1.070983 1.825455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922416 -0.963086 0.209121 2 1 0 -2.657720 -1.589259 -0.259897 3 1 0 -1.564005 -1.286842 1.169640 4 6 0 -1.538914 0.170226 -0.343068 5 6 0 -0.571225 1.168057 0.261553 6 1 0 -2.032483 0.493976 -1.244115 7 6 0 0.930720 1.100686 -0.128863 8 1 0 -0.878205 2.154993 -0.079658 9 1 0 -0.664203 1.205736 1.355974 10 6 0 1.743751 -0.154798 0.090864 11 1 0 1.041297 1.404858 -1.166982 12 1 0 1.386713 1.904009 0.445537 13 1 0 2.762965 0.041528 0.373313 14 6 0 1.379977 -1.398213 -0.115488 15 1 0 2.071422 -2.207294 0.029484 16 1 0 0.402863 -1.658939 -0.468013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0510586 2.7077552 1.8951302 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 220.8546337406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677007261 A.U. after 13 cycles Convg = 0.6128D-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 0.000497553 -0.006579062 -0.000295674 2 1 -0.000185375 0.000393197 -0.000405439 3 1 0.000161045 0.003420732 0.001580780 4 6 0.000726772 -0.005938795 -0.002268382 5 6 0.005435235 -0.010218676 -0.001018847 6 1 0.000528374 0.007826214 0.001843517 7 6 0.002671733 -0.002590442 0.006581345 8 1 -0.000715187 -0.002150926 -0.002386681 9 1 -0.007811435 0.009923599 0.001255807 10 6 0.003066127 -0.001580608 0.002683150 11 1 -0.003201608 0.000503215 -0.001143528 12 1 0.000455690 0.003372753 -0.000021533 13 1 0.002165450 -0.000750052 -0.002718116 14 6 -0.007303121 0.003774120 -0.001960270 15 1 0.000512051 -0.000109956 -0.000152900 16 1 0.002996697 0.000704686 -0.001573229 ------------------------------------------------------------------- Cartesian Forces: Max 0.010218676 RMS 0.003727559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009946200 RMS 0.002305288 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.17D-02 DEPred=-1.28D-02 R= 9.15D-01 SS= 1.41D+00 RLast= 7.59D-01 DXNew= 2.4000D+00 2.2760D+00 Trust test= 9.15D-01 RLast= 7.59D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00622 0.00973 0.01693 0.01976 Eigenvalues --- 0.02941 0.03150 0.03201 0.03226 0.03271 Eigenvalues --- 0.03684 0.05233 0.05366 0.10005 0.11194 Eigenvalues --- 0.13001 0.14714 0.15659 0.15932 0.15994 Eigenvalues --- 0.16001 0.16019 0.16570 0.21724 0.21999 Eigenvalues --- 0.22340 0.28757 0.30790 0.31853 0.35323 Eigenvalues --- 0.35362 0.35665 0.36379 0.36518 0.36641 Eigenvalues --- 0.36754 0.36801 0.36806 0.38873 0.62666 Eigenvalues --- 0.63586 2.28683 RFO step: Lambda=-5.49668282D-03 EMin= 2.23609046D-03 Quartic linear search produced a step of 0.34821. Iteration 1 RMS(Cart)= 0.08308957 RMS(Int)= 0.00969842 Iteration 2 RMS(Cart)= 0.00995942 RMS(Int)= 0.00084875 Iteration 3 RMS(Cart)= 0.00010644 RMS(Int)= 0.00084251 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00084251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02892 0.00029 0.00018 0.00077 0.00094 2.02987 R2 2.03167 -0.00086 0.00155 -0.00202 -0.00046 2.03121 R3 2.49013 -0.00133 0.00199 -0.00369 -0.00170 2.48843 R4 2.86445 -0.00185 0.00343 -0.00626 -0.00283 2.86162 R5 2.03557 -0.00049 -0.00039 -0.00125 -0.00164 2.03393 R6 2.93535 0.00392 -0.02503 0.01517 -0.00986 2.92549 R7 2.05686 -0.00058 0.00105 -0.00080 0.00024 2.05710 R8 2.07683 -0.00995 -0.02396 -0.01581 -0.03977 2.03706 R9 2.85689 0.00395 -0.00733 0.01977 0.01243 2.86932 R10 2.05489 0.00045 0.00102 0.00055 0.00157 2.05646 R11 2.05554 -0.00072 -0.00265 0.00101 -0.00164 2.05390 R12 2.03277 0.00116 -0.00299 0.00289 -0.00010 2.03266 R13 2.47907 0.00662 -0.00291 0.00990 0.00699 2.48606 R14 2.02979 0.00009 -0.00078 0.00069 -0.00009 2.02970 R15 2.02386 -0.00281 0.00120 -0.00928 -0.00808 2.01579 A1 2.02970 0.00030 -0.00082 0.00403 0.00150 2.03119 A2 2.11514 0.00110 0.00297 0.00835 0.00961 2.12475 A3 2.13691 -0.00124 -0.00146 -0.00756 -0.01073 2.12618 A4 2.19544 -0.00166 -0.01359 -0.00601 -0.02106 2.17438 A5 2.06652 0.00155 0.00521 0.01297 0.01672 2.08325 A6 2.01344 0.00032 0.00798 0.00515 0.01166 2.02510 A7 2.08114 -0.00022 -0.03360 -0.00103 -0.03581 2.04533 A8 1.86691 -0.00096 -0.00269 0.00238 0.00082 1.86773 A9 1.94526 -0.00196 0.01776 -0.03618 -0.02112 1.92414 A10 1.80621 0.00191 0.02266 0.02560 0.04862 1.85483 A11 1.91090 0.00032 -0.00725 -0.01121 -0.02044 1.89046 A12 1.83095 0.00143 0.01030 0.03188 0.04222 1.87317 A13 2.11705 -0.00075 -0.02818 -0.00364 -0.03199 2.08506 A14 1.90302 -0.00097 0.01109 -0.00862 0.00196 1.90498 A15 1.81377 0.00304 0.00976 0.01116 0.02058 1.83435 A16 1.89269 0.00124 -0.00061 0.01495 0.01422 1.90691 A17 1.88716 -0.00297 0.00889 -0.02677 -0.01762 1.86954 A18 1.82856 0.00059 0.00429 0.01512 0.01905 1.84761 A19 1.97812 -0.00112 0.01443 -0.00813 0.00443 1.98255 A20 2.23336 0.00373 -0.00562 0.02194 0.01444 2.24780 A21 2.06806 -0.00251 -0.00076 -0.01285 -0.01550 2.05256 A22 2.11089 -0.00111 0.00402 -0.00775 -0.00427 2.10662 A23 2.13591 0.00148 -0.00553 0.01078 0.00471 2.14062 A24 2.03573 -0.00030 0.00137 -0.00081 0.00002 2.03575 D1 3.07817 0.00129 -0.00319 0.06166 0.05855 3.13672 D2 0.07699 -0.00072 -0.00025 -0.04754 -0.04794 0.02905 D3 -0.00361 -0.00207 -0.01442 -0.03834 -0.05261 -0.05622 D4 -3.00479 -0.00408 -0.01148 -0.14755 -0.15910 3.11929 D5 1.66100 0.00007 0.06521 0.03412 0.09938 1.76038 D6 -2.58434 0.00167 0.07155 0.06874 0.14056 -2.44378 D7 -0.59234 0.00184 0.09084 0.08955 0.18028 -0.41206 D8 -1.61725 0.00211 0.06223 0.14100 0.20314 -1.41411 D9 0.42060 0.00372 0.06857 0.17562 0.24432 0.66492 D10 2.41259 0.00388 0.08786 0.19642 0.28404 2.69664 D11 -1.00590 -0.00074 -0.00032 -0.11855 -0.11993 -1.12583 D12 1.21017 -0.00058 -0.01552 -0.10860 -0.12523 1.08494 D13 -3.13036 0.00112 -0.00240 -0.08974 -0.09284 3.05998 D14 -3.07527 -0.00086 0.00397 -0.14067 -0.13645 3.07147 D15 -0.85920 -0.00070 -0.01123 -0.13072 -0.14175 -1.00095 D16 1.08345 0.00101 0.00189 -0.11187 -0.10936 0.97409 D17 1.26298 -0.00351 -0.01554 -0.18447 -0.19951 1.06347 D18 -2.80414 -0.00335 -0.03074 -0.17452 -0.20481 -3.00895 D19 -0.86149 -0.00165 -0.01762 -0.15566 -0.17242 -1.03391 D20 -2.51701 0.00067 0.07975 0.01112 0.09122 -2.42579 D21 0.71875 -0.00031 0.02407 -0.00040 0.02326 0.74201 D22 1.54547 0.00150 0.09013 0.01174 0.10207 1.64754 D23 -1.50195 0.00051 0.03445 0.00021 0.03410 -1.46785 D24 -0.42805 0.00168 0.08109 0.00011 0.08179 -0.34626 D25 2.80771 0.00069 0.02542 -0.01142 0.01383 2.82154 D26 3.08310 0.00088 0.00842 0.03023 0.03811 3.12121 D27 -0.01812 -0.00099 0.01379 -0.03761 -0.02435 -0.04246 D28 0.03990 -0.00024 -0.05156 0.01784 -0.03319 0.00671 D29 -3.06132 -0.00211 -0.04619 -0.04999 -0.09564 3.12623 Item Value Threshold Converged? Maximum Force 0.009946 0.000450 NO RMS Force 0.002305 0.000300 NO Maximum Displacement 0.293301 0.001800 NO RMS Displacement 0.085833 0.001200 NO Predicted change in Energy=-5.171315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326071 -0.427111 -0.002354 2 1 0 -3.368579 -0.353906 -0.250620 3 1 0 -1.632688 -0.323190 -0.817071 4 6 0 -1.919016 -0.579003 1.240726 5 6 0 -0.469218 -0.695127 1.662288 6 1 0 -2.647858 -0.658697 2.028687 7 6 0 0.200333 0.571207 2.249417 8 1 0 -0.423993 -1.453449 2.441960 9 1 0 0.131813 -1.045201 0.838750 10 6 0 0.381817 1.795885 1.370381 11 1 0 -0.317788 0.858245 3.162328 12 1 0 1.191428 0.249852 2.558875 13 1 0 1.331636 2.283268 1.501909 14 6 0 -0.464473 2.330279 0.516603 15 1 0 -0.205214 3.217913 -0.029762 16 1 0 -1.422119 1.906418 0.313822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074159 0.000000 3 H 1.074869 1.826233 0.000000 4 C 1.316819 2.091892 2.093311 0.000000 5 C 2.508141 3.490264 2.763914 1.514303 0.000000 6 H 2.069374 2.409892 3.039979 1.076310 2.209535 7 C 3.528432 4.454565 3.682833 2.613825 1.548102 8 H 3.262812 4.138788 3.655094 2.107775 1.088570 9 H 2.670334 3.730597 2.525174 2.141220 1.077963 10 C 3.762814 4.616786 3.651527 3.309189 2.648512 11 H 3.962393 4.735488 4.354350 2.884817 2.164720 12 H 4.403518 5.389940 4.438583 3.478416 2.110592 13 H 4.794557 5.667280 4.578046 4.339072 3.484198 14 C 3.367204 4.028314 3.191286 3.332262 3.235073 15 H 4.217225 4.776353 3.898326 4.355207 4.271372 16 H 2.522391 3.035847 2.508866 2.698773 3.081302 6 7 8 9 10 6 H 0.000000 7 C 3.110237 0.000000 8 H 2.397499 2.127460 0.000000 9 H 3.048262 2.146497 1.745242 0.000000 10 C 3.954399 1.518380 3.515079 2.901190 0.000000 11 H 3.002579 1.088231 2.423662 3.037146 2.140021 12 H 3.980788 1.086878 2.350423 2.399745 2.111447 13 H 4.976848 2.183979 4.234263 3.599730 1.075638 14 C 3.998443 2.557136 4.245614 3.442847 1.315568 15 H 5.023129 3.516273 5.289508 4.363718 2.080185 16 H 3.320092 2.856863 4.100480 3.376730 2.093494 11 12 13 14 15 11 H 0.000000 12 H 1.735520 0.000000 13 H 2.740124 2.296000 0.000000 14 C 3.031214 3.352769 2.049157 0.000000 15 H 3.971164 4.178641 2.362516 1.074069 0.000000 16 H 3.229892 3.822971 3.022703 1.066708 1.821793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934753 -0.950948 0.184650 2 1 0 -2.625969 -1.596819 -0.324160 3 1 0 -1.555446 -1.304390 1.126217 4 6 0 -1.531090 0.185556 -0.343961 5 6 0 -0.565316 1.146129 0.317624 6 1 0 -1.921830 0.491588 -1.299005 7 6 0 0.905989 1.112863 -0.162769 8 1 0 -0.929095 2.152276 0.116830 9 1 0 -0.575794 1.008387 1.386699 10 6 0 1.737103 -0.137748 0.062394 11 1 0 0.943813 1.384153 -1.215963 12 1 0 1.396339 1.923121 0.370468 13 1 0 2.746903 0.066352 0.371659 14 6 0 1.390929 -1.396990 -0.096324 15 1 0 2.096154 -2.186588 0.084830 16 1 0 0.407753 -1.691247 -0.387256 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0760227 2.7164562 1.9094744 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 221.3413075747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.681799983 A.U. after 12 cycles Convg = 0.3983D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001387071 0.001005938 0.000160933 2 1 0.000169785 -0.001037513 -0.000142473 3 1 -0.000340979 -0.002719525 0.000061133 4 6 0.001355552 0.001484910 -0.001069764 5 6 -0.003887708 -0.002493528 0.000378805 6 1 0.000525668 0.001570142 0.000709823 7 6 0.000736572 0.000548074 0.007043895 8 1 0.002271820 0.000002752 -0.001891119 9 1 0.000737026 -0.000708700 -0.004721574 10 6 0.002141503 -0.001479669 -0.001607575 11 1 -0.000847660 0.000773832 -0.001325517 12 1 -0.000534376 0.001748315 0.001535473 13 1 0.000977792 0.000481166 0.001095629 14 6 -0.000696853 -0.000583714 -0.001559988 15 1 0.000286000 0.000203333 0.000282646 16 1 -0.001507070 0.001204188 0.001049671 ------------------------------------------------------------------- Cartesian Forces: Max 0.007043895 RMS 0.001784509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005079510 RMS 0.001508511 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.79D-03 DEPred=-5.17D-03 R= 9.27D-01 SS= 1.41D+00 RLast= 7.28D-01 DXNew= 3.8278D+00 2.1845D+00 Trust test= 9.27D-01 RLast= 7.28D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00500 0.00843 0.01872 0.02002 Eigenvalues --- 0.03138 0.03209 0.03227 0.03267 0.03495 Eigenvalues --- 0.04646 0.05318 0.05679 0.09598 0.11126 Eigenvalues --- 0.13208 0.14518 0.15656 0.15993 0.16000 Eigenvalues --- 0.16002 0.16028 0.16409 0.21743 0.22091 Eigenvalues --- 0.22639 0.28068 0.30906 0.31860 0.35346 Eigenvalues --- 0.35430 0.35668 0.36435 0.36518 0.36615 Eigenvalues --- 0.36736 0.36802 0.36810 0.40326 0.62633 Eigenvalues --- 0.62940 2.28221 RFO step: Lambda=-4.14783455D-03 EMin= 2.25266857D-03 Quartic linear search produced a step of 0.37451. Iteration 1 RMS(Cart)= 0.10156425 RMS(Int)= 0.01326576 Iteration 2 RMS(Cart)= 0.02558177 RMS(Int)= 0.00049469 Iteration 3 RMS(Cart)= 0.00033822 RMS(Int)= 0.00043597 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00043597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02987 -0.00020 0.00035 -0.00098 -0.00062 2.02924 R2 2.03121 -0.00053 -0.00017 0.00471 0.00453 2.03574 R3 2.48843 0.00009 -0.00064 0.00263 0.00199 2.49042 R4 2.86162 -0.00021 -0.00106 -0.00965 -0.01071 2.85091 R5 2.03393 0.00005 -0.00061 0.00028 -0.00033 2.03360 R6 2.92549 0.00508 -0.00369 -0.00594 -0.00963 2.91586 R7 2.05710 -0.00126 0.00009 -0.00352 -0.00343 2.05367 R8 2.03706 0.00425 -0.01489 0.01362 -0.00127 2.03578 R9 2.86932 0.00043 0.00466 -0.00195 0.00270 2.87203 R10 2.05646 -0.00050 0.00059 -0.00204 -0.00146 2.05500 R11 2.05390 -0.00057 -0.00061 0.00111 0.00049 2.05439 R12 2.03266 0.00122 -0.00004 0.00268 0.00264 2.03530 R13 2.48606 0.00172 0.00262 0.00307 0.00568 2.49175 R14 2.02970 0.00009 -0.00003 0.00024 0.00021 2.02991 R15 2.01579 0.00067 -0.00303 0.00744 0.00442 2.02020 A1 2.03119 -0.00002 0.00056 0.00220 0.00195 2.03314 A2 2.12475 0.00014 0.00360 0.00295 0.00574 2.13049 A3 2.12618 0.00001 -0.00402 -0.00187 -0.00670 2.11948 A4 2.17438 0.00268 -0.00789 -0.01073 -0.01921 2.15517 A5 2.08325 -0.00071 0.00626 0.00932 0.01499 2.09824 A6 2.02510 -0.00199 0.00437 0.00080 0.00457 2.02967 A7 2.04533 0.00034 -0.01341 -0.05252 -0.06624 1.97909 A8 1.86773 0.00102 0.00031 0.01309 0.01404 1.88177 A9 1.92414 -0.00153 -0.00791 -0.00116 -0.00938 1.91476 A10 1.85483 -0.00232 0.01821 0.00483 0.02281 1.87763 A11 1.89046 0.00259 -0.00766 0.04609 0.03685 1.92730 A12 1.87317 -0.00022 0.01581 -0.00848 0.00662 1.87979 A13 2.08506 0.00030 -0.01198 -0.06228 -0.07425 2.01082 A14 1.90498 0.00016 0.00073 0.01563 0.01649 1.92147 A15 1.83435 0.00112 0.00771 0.02592 0.03264 1.86699 A16 1.90691 -0.00031 0.00533 0.03032 0.03580 1.94271 A17 1.86954 -0.00115 -0.00660 -0.00112 -0.00756 1.86198 A18 1.84761 -0.00017 0.00713 -0.00403 0.00258 1.85019 A19 1.98255 -0.00090 0.00166 -0.00509 -0.00374 1.97881 A20 2.24780 0.00049 0.00541 -0.01971 -0.01462 2.23318 A21 2.05256 0.00040 -0.00581 0.02374 0.01760 2.07016 A22 2.10662 -0.00084 -0.00160 -0.00444 -0.00625 2.10037 A23 2.14062 0.00093 0.00176 0.00350 0.00505 2.14567 A24 2.03575 -0.00006 0.00001 0.00154 0.00134 2.03709 D1 3.13672 -0.00137 0.02193 -0.04046 -0.01846 3.11826 D2 0.02905 -0.00043 -0.01796 -0.01780 -0.03583 -0.00679 D3 -0.05622 0.00185 -0.01970 0.03885 0.01922 -0.03700 D4 3.11929 0.00279 -0.05959 0.06151 0.00185 3.12114 D5 1.76038 0.00423 0.03722 0.18906 0.22682 1.98720 D6 -2.44378 0.00222 0.05264 0.17180 0.22463 -2.21915 D7 -0.41206 0.00173 0.06752 0.16849 0.23543 -0.17663 D8 -1.41411 0.00334 0.07608 0.16724 0.24377 -1.17034 D9 0.66492 0.00133 0.09150 0.14999 0.24158 0.90649 D10 2.69664 0.00084 0.10638 0.14668 0.25238 2.94901 D11 -1.12583 -0.00108 -0.04491 -0.11547 -0.16069 -1.28652 D12 1.08494 -0.00111 -0.04690 -0.11019 -0.15727 0.92767 D13 3.05998 -0.00068 -0.03477 -0.09511 -0.12957 2.93041 D14 3.07147 -0.00086 -0.05110 -0.10308 -0.15401 2.91746 D15 -1.00095 -0.00088 -0.05309 -0.09779 -0.15058 -1.15154 D16 0.97409 -0.00045 -0.04096 -0.08272 -0.12288 0.85120 D17 1.06347 -0.00067 -0.07472 -0.11767 -0.19300 0.87047 D18 -3.00895 -0.00069 -0.07670 -0.11239 -0.18958 3.08465 D19 -1.03391 -0.00026 -0.06457 -0.09731 -0.16188 -1.19579 D20 -2.42579 0.00020 0.03416 -0.01317 0.02047 -2.40532 D21 0.74201 0.00096 0.00871 0.03635 0.04431 0.78632 D22 1.64754 0.00000 0.03822 -0.01152 0.02697 1.67451 D23 -1.46785 0.00076 0.01277 0.03800 0.05081 -1.41704 D24 -0.34626 0.00095 0.03063 -0.02124 0.00999 -0.33627 D25 2.82154 0.00171 0.00518 0.02829 0.03383 2.85537 D26 3.12121 -0.00059 0.01427 -0.02205 -0.00794 3.11327 D27 -0.04246 0.00132 -0.00912 0.01172 0.00244 -0.04002 D28 0.00671 0.00022 -0.01243 0.02956 0.01729 0.02400 D29 3.12623 0.00213 -0.03582 0.06333 0.02767 -3.12929 Item Value Threshold Converged? Maximum Force 0.005080 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.348207 0.001800 NO RMS Displacement 0.112459 0.001200 NO Predicted change in Energy=-3.174622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358168 -0.461361 0.024457 2 1 0 -3.407557 -0.377560 -0.187364 3 1 0 -1.696744 -0.484562 -0.825534 4 6 0 -1.895527 -0.518021 1.257156 5 6 0 -0.431599 -0.665026 1.590760 6 1 0 -2.572706 -0.474433 2.092379 7 6 0 0.163107 0.571551 2.296499 8 1 0 -0.327685 -1.510052 2.266162 9 1 0 0.124062 -0.890657 0.695838 10 6 0 0.388122 1.780696 1.403660 11 1 0 -0.435817 0.828991 3.166892 12 1 0 1.138145 0.280264 2.679016 13 1 0 1.324881 2.279347 1.587599 14 6 0 -0.432424 2.289594 0.505679 15 1 0 -0.156843 3.170580 -0.043668 16 1 0 -1.383238 1.858035 0.276407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073828 0.000000 3 H 1.077267 1.829095 0.000000 4 C 1.317875 2.095853 2.092422 0.000000 5 C 2.491276 3.478604 2.733430 1.508638 0.000000 6 H 2.079062 2.429730 3.046576 1.076136 2.207326 7 C 3.547663 4.451969 3.784377 2.550564 1.543005 8 H 3.201227 4.097309 3.533346 2.111953 1.086754 9 H 2.607013 3.676363 2.407243 2.129008 1.077290 10 C 3.804094 4.647215 3.800969 3.243550 2.586215 11 H 3.903248 4.640909 4.388032 2.755411 2.171704 12 H 4.452067 5.414081 4.572027 3.444142 2.131190 13 H 4.849717 5.710133 4.753170 4.278492 3.428494 14 C 3.392318 4.055297 3.326646 3.253935 3.147568 15 H 4.247526 4.814259 4.042608 4.280298 4.178364 16 H 2.528551 3.051367 2.607743 2.621059 2.999830 6 7 8 9 10 6 H 0.000000 7 C 2.936056 0.000000 8 H 2.478473 2.138894 0.000000 9 H 3.065310 2.168338 1.747467 0.000000 10 C 3.785029 1.519810 3.476393 2.776124 0.000000 11 H 2.723929 1.087460 2.508810 3.062150 2.166473 12 H 3.831988 1.087138 2.350391 2.516429 2.107218 13 H 4.798885 2.183764 4.189387 3.505158 1.077035 14 C 3.839046 2.552129 4.188983 3.234166 1.318576 15 H 4.866746 3.511937 5.222339 4.137563 2.079309 16 H 3.186377 2.850788 4.051830 3.162781 2.101046 11 12 13 14 15 11 H 0.000000 12 H 1.736802 0.000000 13 H 2.774483 2.285257 0.000000 14 C 3.035692 3.350745 2.063680 0.000000 15 H 3.983537 4.176594 2.377149 1.074181 0.000000 16 H 3.211143 3.823515 3.038196 1.069044 1.824628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013008 -0.856164 0.144695 2 1 0 -2.715542 -1.452763 -0.406325 3 1 0 -1.768909 -1.195674 1.137495 4 6 0 -1.462907 0.227081 -0.365954 5 6 0 -0.495367 1.104298 0.389259 6 1 0 -1.706781 0.538034 -1.366905 7 6 0 0.930030 1.094369 -0.201511 8 1 0 -0.864070 2.125399 0.339828 9 1 0 -0.474580 0.813336 1.426304 10 6 0 1.728218 -0.173319 0.054786 11 1 0 0.896554 1.332662 -1.262014 12 1 0 1.475189 1.907408 0.271391 13 1 0 2.754623 0.014547 0.321624 14 6 0 1.325111 -1.423202 -0.063273 15 1 0 2.005176 -2.232870 0.125971 16 1 0 0.325881 -1.688449 -0.335376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2017799 2.7233404 1.9484045 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 222.4104801040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684498942 A.U. after 12 cycles Convg = 0.3667D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002092319 -0.002074369 0.000653995 2 1 0.000066403 0.000482119 -0.000030996 3 1 -0.001831271 -0.001496264 0.001485196 4 6 -0.000158520 -0.002057300 -0.005805275 5 6 -0.007843581 -0.001828272 0.005515237 6 1 0.000136169 0.000401203 0.000297562 7 6 0.008694727 -0.001547503 -0.001497091 8 1 0.000946334 -0.000886100 -0.000318149 9 1 0.003523068 0.001185882 -0.002771466 10 6 -0.002271193 0.004152523 0.004392930 11 1 -0.001457321 0.001456611 -0.002633625 12 1 -0.001308428 0.000080208 0.001351642 13 1 -0.000198168 0.000819592 -0.001824704 14 6 0.002728773 -0.000174131 0.000383211 15 1 0.000105037 -0.000036854 -0.000390837 16 1 0.000960292 0.001522656 0.001192368 ------------------------------------------------------------------- Cartesian Forces: Max 0.008694727 RMS 0.002610424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014101532 RMS 0.003315250 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.70D-03 DEPred=-3.17D-03 R= 8.50D-01 SS= 1.41D+00 RLast= 7.70D-01 DXNew= 3.8278D+00 2.3112D+00 Trust test= 8.50D-01 RLast= 7.70D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00495 0.01376 0.01963 0.02086 Eigenvalues --- 0.03156 0.03206 0.03247 0.03647 0.03948 Eigenvalues --- 0.04963 0.05385 0.05816 0.09083 0.10659 Eigenvalues --- 0.13222 0.14281 0.15644 0.15988 0.15994 Eigenvalues --- 0.16011 0.16025 0.16337 0.21694 0.21890 Eigenvalues --- 0.22623 0.27287 0.30967 0.31845 0.35356 Eigenvalues --- 0.35424 0.35627 0.36439 0.36519 0.36578 Eigenvalues --- 0.36692 0.36802 0.36805 0.39676 0.62537 Eigenvalues --- 0.62974 2.36903 RFO step: Lambda=-3.01486387D-03 EMin= 1.53420805D-03 Quartic linear search produced a step of 0.15272. Iteration 1 RMS(Cart)= 0.16949531 RMS(Int)= 0.00875471 Iteration 2 RMS(Cart)= 0.01556135 RMS(Int)= 0.00011153 Iteration 3 RMS(Cart)= 0.00012084 RMS(Int)= 0.00009849 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02924 -0.00002 -0.00010 -0.00037 -0.00047 2.02877 R2 2.03574 -0.00226 0.00069 -0.00381 -0.00312 2.03262 R3 2.49042 -0.00075 0.00030 -0.00058 -0.00028 2.49014 R4 2.85091 0.00405 -0.00163 0.00889 0.00725 2.85816 R5 2.03360 0.00016 -0.00005 0.00039 0.00034 2.03394 R6 2.91586 0.00827 -0.00147 0.01287 0.01140 2.92725 R7 2.05367 0.00058 -0.00052 0.00018 -0.00035 2.05332 R8 2.03578 0.00387 -0.00019 0.00069 0.00049 2.03627 R9 2.87203 0.00299 0.00041 0.00520 0.00561 2.87764 R10 2.05500 -0.00096 -0.00022 -0.00292 -0.00314 2.05186 R11 2.05439 -0.00072 0.00007 -0.00184 -0.00177 2.05262 R12 2.03530 -0.00010 0.00040 -0.00048 -0.00008 2.03522 R13 2.49175 -0.00266 0.00087 -0.00468 -0.00381 2.48794 R14 2.02991 0.00020 0.00003 0.00035 0.00038 2.03029 R15 2.02020 -0.00172 0.00067 -0.00144 -0.00077 2.01943 A1 2.03314 -0.00032 0.00030 -0.00139 -0.00118 2.03196 A2 2.13049 -0.00023 0.00088 0.00087 0.00166 2.13215 A3 2.11948 0.00056 -0.00102 0.00068 -0.00042 2.11906 A4 2.15517 0.00741 -0.00293 0.01793 0.01499 2.17015 A5 2.09824 -0.00348 0.00229 -0.00643 -0.00415 2.09409 A6 2.02967 -0.00395 0.00070 -0.01150 -0.01081 2.01886 A7 1.97909 0.01055 -0.01012 0.00486 -0.00526 1.97384 A8 1.88177 -0.00361 0.00214 -0.00740 -0.00524 1.87653 A9 1.91476 -0.00126 -0.00143 0.02169 0.02033 1.93509 A10 1.87763 -0.00384 0.00348 -0.00584 -0.00245 1.87518 A11 1.92730 -0.00373 0.00563 -0.01452 -0.00903 1.91827 A12 1.87979 0.00147 0.00101 0.00053 0.00140 1.88119 A13 2.01082 0.01410 -0.01134 0.01191 0.00037 2.01119 A14 1.92147 -0.00413 0.00252 -0.01460 -0.01225 1.90922 A15 1.86699 -0.00360 0.00498 0.01292 0.01772 1.88471 A16 1.94271 -0.00568 0.00547 -0.02562 -0.02029 1.92242 A17 1.86198 -0.00353 -0.00115 0.00883 0.00761 1.86959 A18 1.85019 0.00207 0.00039 0.00940 0.00983 1.86002 A19 1.97881 -0.00009 -0.00057 0.00517 0.00426 1.98307 A20 2.23318 0.00411 -0.00223 0.00318 0.00060 2.23378 A21 2.07016 -0.00400 0.00269 -0.00618 -0.00383 2.06633 A22 2.10037 0.00005 -0.00095 0.00112 0.00016 2.10053 A23 2.14567 0.00012 0.00077 -0.00209 -0.00132 2.14435 A24 2.03709 -0.00016 0.00020 0.00095 0.00115 2.03824 D1 3.11826 -0.00014 -0.00282 -0.00404 -0.00685 3.11141 D2 -0.00679 0.00097 -0.00547 -0.00345 -0.00893 -0.01571 D3 -0.03700 0.00082 0.00294 0.01018 0.01312 -0.02387 D4 3.12114 0.00193 0.00028 0.01078 0.01105 3.13219 D5 1.98720 0.00321 0.03464 0.08402 0.11871 2.10591 D6 -2.21915 0.00240 0.03430 0.07471 0.10904 -2.11012 D7 -0.17663 0.00142 0.03595 0.08294 0.11884 -0.05779 D8 -1.17034 0.00214 0.03723 0.08348 0.12074 -1.04959 D9 0.90649 0.00132 0.03689 0.07417 0.11108 1.01757 D10 2.94901 0.00035 0.03854 0.08240 0.12088 3.06989 D11 -1.28652 -0.00169 -0.02454 -0.15848 -0.18303 -1.46955 D12 0.92767 -0.00161 -0.02402 -0.19653 -0.22050 0.70717 D13 2.93041 -0.00321 -0.01979 -0.18580 -0.20556 2.72485 D14 2.91746 -0.00098 -0.02352 -0.14827 -0.17177 2.74569 D15 -1.15154 -0.00090 -0.02300 -0.18632 -0.20924 -1.36078 D16 0.85120 -0.00250 -0.01877 -0.17559 -0.19430 0.65691 D17 0.87047 0.00154 -0.02947 -0.13754 -0.16713 0.70334 D18 3.08465 0.00162 -0.02895 -0.17559 -0.20460 2.88005 D19 -1.19579 0.00002 -0.02472 -0.16486 -0.18966 -1.38545 D20 -2.40532 0.00068 0.00313 -0.08109 -0.07795 -2.48326 D21 0.78632 0.00039 0.00677 -0.13344 -0.12676 0.65956 D22 1.67451 -0.00036 0.00412 -0.04852 -0.04441 1.63010 D23 -1.41704 -0.00066 0.00776 -0.10087 -0.09322 -1.51026 D24 -0.33627 0.00212 0.00153 -0.05157 -0.04990 -0.38617 D25 2.85537 0.00183 0.00517 -0.10393 -0.09871 2.75665 D26 3.11327 0.00051 -0.00121 0.03176 0.03047 -3.13944 D27 -0.04002 0.00131 0.00037 0.02959 0.02989 -0.01013 D28 0.02400 0.00009 0.00264 -0.02328 -0.02057 0.00343 D29 -3.12929 0.00089 0.00423 -0.02545 -0.02115 3.13274 Item Value Threshold Converged? Maximum Force 0.014102 0.000450 NO RMS Force 0.003315 0.000300 NO Maximum Displacement 0.462870 0.001800 NO RMS Displacement 0.173868 0.001200 NO Predicted change in Energy=-2.155659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489681 -0.550928 0.092284 2 1 0 -3.556627 -0.539493 -0.026343 3 1 0 -1.907558 -0.556320 -0.812178 4 6 0 -1.915880 -0.564768 1.278440 5 6 0 -0.421079 -0.618875 1.502545 6 1 0 -2.520619 -0.550198 2.168683 7 6 0 0.117446 0.592770 2.303431 8 1 0 -0.209521 -1.512812 2.082850 9 1 0 0.104796 -0.702506 0.565755 10 6 0 0.414396 1.836902 1.477106 11 1 0 -0.575570 0.832329 3.104244 12 1 0 1.047907 0.294428 2.777848 13 1 0 1.291971 2.370699 1.800896 14 6 0 -0.262657 2.309069 0.451441 15 1 0 0.060985 3.204099 -0.047033 16 1 0 -1.138297 1.832988 0.065969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073581 0.000000 3 H 1.075615 1.826813 0.000000 4 C 1.317727 2.096461 2.090651 0.000000 5 C 2.504509 3.489335 2.751631 1.512475 0.000000 6 H 2.076629 2.427254 3.043257 1.076315 2.203753 7 C 3.604765 4.495407 3.889482 2.554392 1.549036 8 H 3.175957 4.074207 3.489898 2.111285 1.086570 9 H 2.641678 3.712569 2.443284 2.147097 1.077550 10 C 4.006635 4.865864 4.044725 3.352263 2.594129 11 H 3.827417 4.535324 4.363587 2.661178 2.166863 12 H 4.521218 5.455331 4.727243 3.430813 2.149056 13 H 5.075052 5.942804 5.062863 4.379524 3.458483 14 C 3.642556 4.380961 3.537356 3.417018 3.114927 15 H 4.541534 5.205960 4.312929 4.457491 4.153156 16 H 2.740435 3.389027 2.659266 2.797133 2.930833 6 7 8 9 10 6 H 0.000000 7 C 2.878181 0.000000 8 H 2.505029 2.142205 0.000000 9 H 3.079835 2.167353 1.748419 0.000000 10 C 3.845886 1.522779 3.460749 2.715696 0.000000 11 H 2.563176 1.085800 2.583974 3.043442 2.153317 12 H 3.717372 1.086202 2.308737 2.603208 2.114826 13 H 4.816923 2.189311 4.173205 3.518458 1.076995 14 C 4.027743 2.553434 4.155850 3.036062 1.316560 15 H 5.066441 3.513817 5.182550 3.954616 2.077770 16 H 3.465804 2.849784 4.015571 2.867716 2.098137 11 12 13 14 15 11 H 0.000000 12 H 1.741134 0.000000 13 H 2.748274 2.307575 0.000000 14 C 3.052218 3.344925 2.059537 0.000000 15 H 3.995127 4.173746 2.371650 1.074383 0.000000 16 H 3.247937 3.808010 3.034025 1.068638 1.825101 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135428 -0.848480 0.056537 2 1 0 -2.880409 -1.332643 -0.546096 3 1 0 -1.921075 -1.301540 1.008239 4 6 0 -1.517024 0.246265 -0.337817 5 6 0 -0.488530 0.988933 0.485727 6 1 0 -1.743222 0.675355 -1.298634 7 6 0 0.889689 1.093165 -0.213672 8 1 0 -0.856238 2.000707 0.633172 9 1 0 -0.373998 0.535631 1.456558 10 6 0 1.802031 -0.112634 -0.033292 11 1 0 0.743345 1.296679 -1.270141 12 1 0 1.410635 1.952732 0.198146 13 1 0 2.841200 0.145845 0.081744 14 6 0 1.466785 -1.385498 -0.005786 15 1 0 2.217423 -2.141757 0.131749 16 1 0 0.457203 -1.721511 -0.104918 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4864599 2.4839073 1.8616959 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 220.6759203563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686314194 A.U. after 13 cycles Convg = 0.3294D-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 -0.000457831 -0.001499807 0.000710213 2 1 0.000106470 0.000788324 0.000270563 3 1 -0.000835630 -0.000939168 0.000331433 4 6 0.001591965 0.001005634 -0.005401003 5 6 -0.005609241 -0.000677907 0.006445049 6 1 0.000190076 -0.000025312 0.000348650 7 6 0.004553605 0.000674728 -0.003419801 8 1 0.000557624 -0.000999993 -0.000395962 9 1 0.001228601 0.000330418 -0.003298431 10 6 0.000895526 -0.000005996 0.003431129 11 1 -0.000119482 0.001042939 0.000279643 12 1 -0.001163105 0.000099101 0.000334185 13 1 -0.000884880 0.001381307 0.000201758 14 6 0.002321725 -0.000805078 -0.000009626 15 1 -0.000773327 -0.000177836 -0.000251492 16 1 -0.001602096 -0.000191355 0.000423691 ------------------------------------------------------------------- Cartesian Forces: Max 0.006445049 RMS 0.001968624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003893211 RMS 0.001309697 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.82D-03 DEPred=-2.16D-03 R= 8.42D-01 SS= 1.41D+00 RLast= 6.88D-01 DXNew= 3.8869D+00 2.0637D+00 Trust test= 8.42D-01 RLast= 6.88D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00506 0.01305 0.01945 0.02132 Eigenvalues --- 0.03148 0.03226 0.03269 0.03434 0.04080 Eigenvalues --- 0.04911 0.05352 0.05834 0.09067 0.10551 Eigenvalues --- 0.13306 0.14211 0.15644 0.15967 0.15998 Eigenvalues --- 0.16012 0.16067 0.16427 0.20832 0.22081 Eigenvalues --- 0.22622 0.26656 0.31135 0.32125 0.35377 Eigenvalues --- 0.35431 0.35590 0.36461 0.36513 0.36555 Eigenvalues --- 0.36733 0.36802 0.36831 0.39104 0.62546 Eigenvalues --- 0.62982 2.16947 RFO step: Lambda=-1.66215199D-03 EMin= 2.70907833D-03 Quartic linear search produced a step of 0.19751. Iteration 1 RMS(Cart)= 0.09633312 RMS(Int)= 0.00454826 Iteration 2 RMS(Cart)= 0.00676050 RMS(Int)= 0.00016184 Iteration 3 RMS(Cart)= 0.00003004 RMS(Int)= 0.00016083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02877 -0.00013 -0.00009 -0.00058 -0.00067 2.02810 R2 2.03262 -0.00073 -0.00062 -0.00376 -0.00438 2.02824 R3 2.49014 -0.00068 -0.00006 -0.00137 -0.00142 2.48872 R4 2.85816 -0.00006 0.00143 0.00117 0.00260 2.86076 R5 2.03394 0.00018 0.00007 0.00071 0.00078 2.03472 R6 2.92725 0.00321 0.00225 0.02267 0.02492 2.95217 R7 2.05332 0.00072 -0.00007 0.00182 0.00175 2.05507 R8 2.03627 0.00344 0.00010 0.01344 0.01354 2.04981 R9 2.87764 -0.00190 0.00111 -0.00321 -0.00211 2.87553 R10 2.05186 0.00051 -0.00062 0.00019 -0.00043 2.05143 R11 2.05262 -0.00088 -0.00035 -0.00377 -0.00412 2.04851 R12 2.03522 0.00002 -0.00002 0.00108 0.00107 2.03629 R13 2.48794 -0.00052 -0.00075 -0.00048 -0.00123 2.48671 R14 2.03029 -0.00026 0.00008 -0.00051 -0.00043 2.02986 R15 2.01943 0.00125 -0.00015 0.00317 0.00301 2.02245 A1 2.03196 -0.00017 -0.00023 -0.00133 -0.00158 2.03038 A2 2.13215 -0.00069 0.00033 -0.00390 -0.00359 2.12856 A3 2.11906 0.00086 -0.00008 0.00529 0.00519 2.12424 A4 2.17015 0.00389 0.00296 0.02559 0.02854 2.19870 A5 2.09409 -0.00160 -0.00082 -0.00830 -0.00912 2.08496 A6 2.01886 -0.00229 -0.00214 -0.01723 -0.01937 1.99949 A7 1.97384 0.00261 -0.00104 0.00783 0.00675 1.98058 A8 1.87653 -0.00014 -0.00103 0.00857 0.00748 1.88401 A9 1.93509 -0.00164 0.00401 -0.01276 -0.00873 1.92636 A10 1.87518 -0.00090 -0.00048 0.00364 0.00308 1.87826 A11 1.91827 -0.00025 -0.00178 -0.00779 -0.00958 1.90870 A12 1.88119 0.00024 0.00028 0.00125 0.00155 1.88274 A13 2.01119 0.00260 0.00007 0.01036 0.00977 2.02096 A14 1.90922 -0.00041 -0.00242 -0.01945 -0.02212 1.88710 A15 1.88471 -0.00042 0.00350 0.02427 0.02729 1.91200 A16 1.92242 -0.00202 -0.00401 -0.03170 -0.03593 1.88649 A17 1.86959 0.00005 0.00150 0.01713 0.01800 1.88759 A18 1.86002 0.00007 0.00194 0.00112 0.00349 1.86351 A19 1.98307 0.00274 0.00084 0.01496 0.01568 1.99876 A20 2.23378 -0.00362 0.00012 -0.01989 -0.01989 2.21389 A21 2.06633 0.00088 -0.00076 0.00495 0.00407 2.07040 A22 2.10053 0.00124 0.00003 0.00811 0.00812 2.10865 A23 2.14435 -0.00092 -0.00026 -0.00610 -0.00639 2.13796 A24 2.03824 -0.00032 0.00023 -0.00186 -0.00167 2.03657 D1 3.11141 0.00046 -0.00135 0.02424 0.02289 3.13430 D2 -0.01571 0.00090 -0.00176 0.01934 0.01757 0.00186 D3 -0.02387 0.00060 0.00259 0.01279 0.01539 -0.00848 D4 3.13219 0.00105 0.00218 0.00789 0.01007 -3.14092 D5 2.10591 0.00111 0.02345 0.10170 0.12513 2.23103 D6 -2.11012 0.00145 0.02154 0.11643 0.13801 -1.97211 D7 -0.05779 0.00075 0.02347 0.11596 0.13943 0.08164 D8 -1.04959 0.00068 0.02385 0.10645 0.13028 -0.91932 D9 1.01757 0.00102 0.02194 0.12119 0.14316 1.16073 D10 3.06989 0.00032 0.02388 0.12072 0.14458 -3.06871 D11 -1.46955 0.00145 -0.03615 0.06460 0.02856 -1.44098 D12 0.70717 0.00037 -0.04355 0.01409 -0.02934 0.67783 D13 2.72485 0.00001 -0.04060 0.01839 -0.02241 2.70245 D14 2.74569 0.00067 -0.03393 0.04701 0.01318 2.75887 D15 -1.36078 -0.00041 -0.04133 -0.00350 -0.04473 -1.40551 D16 0.65691 -0.00076 -0.03838 0.00080 -0.03779 0.61911 D17 0.70334 0.00102 -0.03301 0.04764 0.01474 0.71808 D18 2.88005 -0.00005 -0.04041 -0.00286 -0.04317 2.83689 D19 -1.38545 -0.00041 -0.03746 0.00144 -0.03623 -1.42168 D20 -2.48326 -0.00091 -0.01540 -0.14326 -0.15861 -2.64188 D21 0.65956 -0.00052 -0.02504 -0.15284 -0.17789 0.48167 D22 1.63010 -0.00069 -0.00877 -0.09900 -0.10793 1.52217 D23 -1.51026 -0.00031 -0.01841 -0.10858 -0.12721 -1.63747 D24 -0.38617 0.00023 -0.00986 -0.09344 -0.10310 -0.48927 D25 2.75665 0.00062 -0.01950 -0.10303 -0.12238 2.63427 D26 -3.13944 -0.00036 0.00602 0.00648 0.01246 -3.12698 D27 -0.01013 0.00071 0.00590 0.02101 0.02688 0.01674 D28 0.00343 0.00004 -0.00406 -0.00351 -0.00753 -0.00410 D29 3.13274 0.00111 -0.00418 0.01103 0.00689 3.13963 Item Value Threshold Converged? Maximum Force 0.003893 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.303644 0.001800 NO RMS Displacement 0.097132 0.001200 NO Predicted change in Energy=-1.052070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546163 -0.604566 0.100050 2 1 0 -3.615912 -0.554628 0.029648 3 1 0 -2.012921 -0.717002 -0.824600 4 6 0 -1.919472 -0.530876 1.256013 5 6 0 -0.421199 -0.599946 1.461321 6 1 0 -2.490667 -0.418836 2.161840 7 6 0 0.146815 0.586162 2.304558 8 1 0 -0.198338 -1.520306 1.996037 9 1 0 0.089579 -0.638414 0.505167 10 6 0 0.413176 1.874394 1.539721 11 1 0 -0.560658 0.805509 3.098178 12 1 0 1.069948 0.281029 2.783959 13 1 0 1.203689 2.481912 1.948556 14 6 0 -0.200962 2.287523 0.451706 15 1 0 0.075709 3.212711 -0.018704 16 1 0 -0.992613 1.732719 -0.007513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073225 0.000000 3 H 1.073297 1.823646 0.000000 4 C 1.316974 2.093428 2.091011 0.000000 5 C 2.523598 3.501132 2.787958 1.513851 0.000000 6 H 2.070882 2.414717 3.039073 1.076726 2.192310 7 C 3.678290 4.542547 4.019244 2.572307 1.562224 8 H 3.153669 4.059437 3.448768 2.118704 1.087498 9 H 2.666909 3.736817 2.488968 2.147469 1.084714 10 C 4.120143 4.941054 4.265125 3.362597 2.612410 11 H 3.862553 4.538769 4.451437 2.650636 2.161956 12 H 4.589543 5.499257 4.849932 3.454047 2.179222 13 H 5.196605 6.010934 5.316956 4.394388 3.517884 14 C 3.740028 4.462940 3.733540 3.397582 3.066806 15 H 4.632485 5.274774 4.522664 4.429458 4.119920 16 H 2.808557 3.480666 2.776652 2.753077 2.815193 6 7 8 9 10 6 H 0.000000 7 C 2.826075 0.000000 8 H 2.548627 2.156739 0.000000 9 H 3.074159 2.177309 1.755939 0.000000 10 C 3.752098 1.521665 3.479391 2.736644 0.000000 11 H 2.469957 1.085570 2.599116 3.038327 2.125948 12 H 3.681688 1.084023 2.339696 2.645636 2.125627 13 H 4.701924 2.199451 4.240952 3.614007 1.077560 14 C 3.935948 2.539417 4.109078 2.940813 1.315909 15 H 4.952695 3.507329 5.151284 3.886618 2.081746 16 H 3.402859 2.821092 3.902211 2.656361 2.095291 11 12 13 14 15 11 H 0.000000 12 H 1.741462 0.000000 13 H 2.691631 2.357895 0.000000 14 C 3.054433 3.328758 2.061890 0.000000 15 H 3.989303 4.175906 2.382545 1.074153 0.000000 16 H 3.269804 3.762163 3.035002 1.070233 1.825325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233498 -0.778993 0.022263 2 1 0 -2.951952 -1.228796 -0.636003 3 1 0 -2.147431 -1.212126 1.000503 4 6 0 -1.495736 0.247275 -0.347743 5 6 0 -0.465347 0.955486 0.505767 6 1 0 -1.612388 0.653662 -1.337986 7 6 0 0.930665 1.085311 -0.183317 8 1 0 -0.828932 1.960901 0.704763 9 1 0 -0.350669 0.448443 1.457797 10 6 0 1.834590 -0.134651 -0.082939 11 1 0 0.769381 1.299651 -1.235225 12 1 0 1.462146 1.934409 0.231012 13 1 0 2.888899 0.087095 -0.102869 14 6 0 1.456412 -1.388925 0.041140 15 1 0 2.181843 -2.177439 0.117304 16 1 0 0.426586 -1.678825 0.069684 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6424713 2.3941251 1.8334310 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 220.0692538859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687198024 A.U. after 13 cycles Convg = 0.2242D-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 0.001539164 -0.000620769 0.000658360 2 1 0.000001894 -0.000429666 0.000466960 3 1 0.000476401 -0.000202701 -0.001183798 4 6 0.000646546 0.002822855 0.001887457 5 6 0.002480036 0.003017098 -0.000734825 6 1 -0.000716087 -0.000039075 0.000196463 7 6 -0.005784531 0.000894938 -0.003959593 8 1 0.000074364 0.000247753 -0.000275484 9 1 -0.000229205 -0.000702709 0.001055456 10 6 0.002714973 -0.003293445 -0.000908789 11 1 0.000716988 -0.000430785 0.003272065 12 1 -0.000042638 -0.001653835 -0.001162851 13 1 -0.001534515 0.000215199 0.001139510 14 6 0.000714692 0.000191214 -0.000486456 15 1 -0.000740569 0.000067591 0.000205913 16 1 -0.000317515 -0.000083664 -0.000170389 ------------------------------------------------------------------- Cartesian Forces: Max 0.005784531 RMS 0.001614087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005778734 RMS 0.001133965 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -8.84D-04 DEPred=-1.05D-03 R= 8.40D-01 SS= 1.41D+00 RLast= 4.90D-01 DXNew= 3.8869D+00 1.4705D+00 Trust test= 8.40D-01 RLast= 4.90D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00445 0.01275 0.01968 0.02162 Eigenvalues --- 0.03164 0.03218 0.03268 0.04002 0.04379 Eigenvalues --- 0.04973 0.05366 0.05983 0.09108 0.10612 Eigenvalues --- 0.13301 0.14554 0.15624 0.15931 0.15998 Eigenvalues --- 0.16014 0.16056 0.16351 0.21709 0.22073 Eigenvalues --- 0.23278 0.29749 0.31087 0.31806 0.35379 Eigenvalues --- 0.35474 0.35581 0.36425 0.36515 0.36607 Eigenvalues --- 0.36796 0.36799 0.36956 0.39664 0.62546 Eigenvalues --- 0.63004 2.17882 RFO step: Lambda=-8.37884732D-04 EMin= 2.42115877D-03 Quartic linear search produced a step of -0.01021. Iteration 1 RMS(Cart)= 0.06278280 RMS(Int)= 0.00174310 Iteration 2 RMS(Cart)= 0.00245245 RMS(Int)= 0.00002909 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00002904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02810 -0.00005 0.00001 -0.00025 -0.00024 2.02786 R2 2.02824 0.00128 0.00004 0.00163 0.00167 2.02991 R3 2.48872 -0.00084 0.00001 -0.00139 -0.00137 2.48735 R4 2.86076 -0.00213 -0.00003 -0.00485 -0.00488 2.85589 R5 2.03472 0.00054 -0.00001 0.00156 0.00155 2.03627 R6 2.95217 -0.00578 -0.00025 -0.00925 -0.00950 2.94267 R7 2.05507 -0.00033 -0.00002 0.00018 0.00016 2.05523 R8 2.04981 -0.00101 -0.00014 0.00220 0.00206 2.05187 R9 2.87553 -0.00220 0.00002 -0.00622 -0.00620 2.86933 R10 2.05143 0.00184 0.00000 0.00456 0.00457 2.05600 R11 2.04851 -0.00009 0.00004 -0.00201 -0.00197 2.04654 R12 2.03629 -0.00057 -0.00001 -0.00094 -0.00095 2.03534 R13 2.48671 0.00059 0.00001 0.00121 0.00122 2.48793 R14 2.02986 -0.00022 0.00000 -0.00066 -0.00066 2.02920 R15 2.02245 0.00035 -0.00003 0.00113 0.00110 2.02355 A1 2.03038 0.00017 0.00002 0.00042 0.00043 2.03082 A2 2.12856 -0.00069 0.00004 -0.00499 -0.00495 2.12361 A3 2.12424 0.00053 -0.00005 0.00457 0.00451 2.12875 A4 2.19870 -0.00271 -0.00029 -0.00212 -0.00251 2.19618 A5 2.08496 0.00084 0.00009 -0.00036 -0.00037 2.08460 A6 1.99949 0.00187 0.00020 0.00228 0.00238 2.00187 A7 1.98058 -0.00130 -0.00007 -0.00198 -0.00206 1.97853 A8 1.88401 0.00062 -0.00008 -0.00043 -0.00051 1.88350 A9 1.92636 0.00025 0.00009 -0.00036 -0.00027 1.92608 A10 1.87826 -0.00014 -0.00003 -0.00174 -0.00178 1.87648 A11 1.90870 0.00103 0.00010 0.00743 0.00752 1.91622 A12 1.88274 -0.00045 -0.00002 -0.00322 -0.00323 1.87951 A13 2.02096 -0.00070 -0.00010 0.00574 0.00560 2.02656 A14 1.88710 0.00108 0.00023 0.00533 0.00549 1.89259 A15 1.91200 -0.00161 -0.00028 -0.00913 -0.00940 1.90260 A16 1.88649 0.00078 0.00037 0.00583 0.00613 1.89262 A17 1.88759 0.00096 -0.00018 -0.00020 -0.00036 1.88723 A18 1.86351 -0.00049 -0.00004 -0.00859 -0.00862 1.85489 A19 1.99876 -0.00041 -0.00016 0.00240 0.00218 2.00094 A20 2.21389 -0.00012 0.00020 -0.00557 -0.00542 2.20847 A21 2.07040 0.00054 -0.00004 0.00348 0.00337 2.07378 A22 2.10865 0.00043 -0.00008 0.00473 0.00463 2.11328 A23 2.13796 -0.00013 0.00007 -0.00204 -0.00200 2.13596 A24 2.03657 -0.00030 0.00002 -0.00271 -0.00272 2.03386 D1 3.13430 -0.00073 -0.00023 -0.01288 -0.01310 3.12120 D2 0.00186 -0.00008 -0.00018 0.01495 0.01476 0.01661 D3 -0.00848 -0.00027 -0.00016 -0.01635 -0.01650 -0.02497 D4 -3.14092 0.00039 -0.00010 0.01148 0.01136 -3.12956 D5 2.23103 0.00105 -0.00128 0.10937 0.10810 2.33913 D6 -1.97211 0.00050 -0.00141 0.10568 0.10428 -1.86783 D7 0.08164 0.00046 -0.00142 0.10135 0.09994 0.18157 D8 -0.91932 0.00042 -0.00133 0.08272 0.08138 -0.83794 D9 1.16073 -0.00012 -0.00146 0.07903 0.07756 1.23829 D10 -3.06871 -0.00017 -0.00148 0.07470 0.07322 -2.99549 D11 -1.44098 -0.00050 -0.00029 0.00140 0.00110 -1.43989 D12 0.67783 0.00087 0.00030 0.01696 0.01727 0.69510 D13 2.70245 0.00003 0.00023 0.00479 0.00502 2.70747 D14 2.75887 -0.00039 -0.00013 0.00433 0.00417 2.76304 D15 -1.40551 0.00098 0.00046 0.01989 0.02035 -1.38515 D16 0.61911 0.00014 0.00039 0.00772 0.00810 0.62722 D17 0.71808 -0.00033 -0.00015 0.00514 0.00498 0.72306 D18 2.83689 0.00105 0.00044 0.02070 0.02116 2.85805 D19 -1.42168 0.00020 0.00037 0.00853 0.00891 -1.41277 D20 -2.64188 0.00017 0.00162 -0.09917 -0.09753 -2.73941 D21 0.48167 0.00104 0.00182 -0.07794 -0.07612 0.40555 D22 1.52217 -0.00136 0.00110 -0.11445 -0.11336 1.40880 D23 -1.63747 -0.00050 0.00130 -0.09323 -0.09195 -1.72942 D24 -0.48927 -0.00169 0.00105 -0.10730 -0.10624 -0.59551 D25 2.63427 -0.00082 0.00125 -0.08607 -0.08482 2.54945 D26 -3.12698 -0.00101 -0.00013 -0.02616 -0.02629 3.12991 D27 0.01674 -0.00038 -0.00027 -0.01281 -0.01309 0.00365 D28 -0.00410 -0.00012 0.00008 -0.00418 -0.00409 -0.00819 D29 3.13963 0.00051 -0.00007 0.00917 0.00911 -3.13445 Item Value Threshold Converged? Maximum Force 0.005779 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.230732 0.001800 NO RMS Displacement 0.063204 0.001200 NO Predicted change in Energy=-4.656737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572109 -0.653654 0.112157 2 1 0 -3.642567 -0.599596 0.059840 3 1 0 -2.058197 -0.839100 -0.812705 4 6 0 -1.926832 -0.495823 1.248472 5 6 0 -0.429239 -0.577455 1.434181 6 1 0 -2.484091 -0.322698 2.154341 7 6 0 0.150323 0.583170 2.295524 8 1 0 -0.206165 -1.509530 1.948290 9 1 0 0.069958 -0.604684 0.470318 10 6 0 0.414414 1.888803 1.566774 11 1 0 -0.537288 0.779698 3.115453 12 1 0 1.078031 0.256709 2.748987 13 1 0 1.144749 2.525757 2.036826 14 6 0 -0.156619 2.293374 0.451623 15 1 0 0.089749 3.243231 0.015583 16 1 0 -0.894106 1.709182 -0.059727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073098 0.000000 3 H 1.074181 1.824534 0.000000 4 C 1.316247 2.089824 2.093692 0.000000 5 C 2.519017 3.494965 2.787554 1.511270 0.000000 6 H 2.070699 2.409497 3.041614 1.077547 2.192248 7 C 3.702494 4.558863 4.069582 2.564199 1.557195 8 H 3.114739 4.025305 3.391546 2.116138 1.087581 9 H 2.666682 3.735152 2.496025 2.145820 1.085804 10 C 4.183218 4.992201 4.383740 3.356961 2.609935 11 H 3.900614 4.569681 4.512660 2.653942 2.163381 12 H 4.594035 5.499892 4.870561 3.441954 2.167120 13 H 5.256238 6.049355 5.449858 4.380189 3.531366 14 C 3.825546 4.546933 3.876457 3.398270 3.046539 15 H 4.720225 5.357187 4.686700 4.423476 4.108456 16 H 2.903142 3.591489 2.901004 2.764047 2.770663 6 7 8 9 10 6 H 0.000000 7 C 2.789385 0.000000 8 H 2.576815 2.151058 0.000000 9 H 3.072233 2.179182 1.754819 0.000000 10 C 3.692872 1.518386 3.475534 2.745604 0.000000 11 H 2.434966 1.087987 2.590845 3.046638 2.129379 12 H 3.657599 1.082981 2.325914 2.636388 2.121732 13 H 4.614758 2.197602 4.256331 3.661801 1.077056 14 C 3.893611 2.533571 4.087119 2.906961 1.316555 15 H 4.890275 3.503958 5.139227 3.874741 2.084725 16 H 3.399807 2.811751 3.855580 2.562097 2.095231 11 12 13 14 15 11 H 0.000000 12 H 1.736971 0.000000 13 H 2.653565 2.379119 0.000000 14 C 3.087412 3.309115 2.064080 0.000000 15 H 4.008910 4.167435 2.390234 1.073805 0.000000 16 H 3.327616 3.726644 3.036323 1.070815 1.823992 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286794 -0.743472 0.010047 2 1 0 -2.998486 -1.176711 -0.666220 3 1 0 -2.267589 -1.147262 1.005261 4 6 0 -1.479364 0.226303 -0.364253 5 6 0 -0.462667 0.919292 0.513259 6 1 0 -1.541169 0.608446 -1.369865 7 6 0 0.929570 1.082132 -0.164985 8 1 0 -0.836837 1.915907 0.735945 9 1 0 -0.353206 0.389960 1.454958 10 6 0 1.848886 -0.124680 -0.102051 11 1 0 0.774905 1.342797 -1.209900 12 1 0 1.444805 1.922065 0.284339 13 1 0 2.896304 0.102579 -0.208436 14 6 0 1.485181 -1.379324 0.061980 15 1 0 2.212401 -2.169114 0.082946 16 1 0 0.459988 -1.670182 0.166986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7822142 2.3379354 1.8196096 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 219.9792355658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687821568 A.U. after 11 cycles Convg = 0.3281D-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 0.000565877 0.000584659 -0.000385663 2 1 -0.000145901 -0.000561106 0.000017663 3 1 0.000348942 0.000040177 -0.000465453 4 6 -0.000352371 0.000483243 0.002184232 5 6 0.002158345 0.002748118 -0.000842752 6 1 -0.000305047 0.000520849 -0.000463161 7 6 -0.003123053 -0.000343867 -0.002100808 8 1 -0.000035745 0.000179418 -0.000130479 9 1 -0.000192841 -0.000410084 0.001832998 10 6 -0.000663168 -0.001500372 -0.001374213 11 1 0.000990680 -0.000174123 0.001173421 12 1 0.001421938 -0.001228591 -0.000485958 13 1 -0.001056587 0.000044024 0.000977990 14 6 0.000497826 -0.000098623 0.000343640 15 1 0.000171726 -0.000168912 -0.000135745 16 1 -0.000280621 -0.000114810 -0.000145712 ------------------------------------------------------------------- Cartesian Forces: Max 0.003123053 RMS 0.001034729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004398483 RMS 0.000863059 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 Update second derivatives using D2CorX and points 11 12 DE= -6.24D-04 DEPred=-4.66D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 3.31D-01 DXNew= 3.8869D+00 9.9242D-01 Trust test= 1.34D+00 RLast= 3.31D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00401 0.01310 0.01974 0.02168 Eigenvalues --- 0.03163 0.03262 0.03328 0.03891 0.04422 Eigenvalues --- 0.05032 0.05505 0.06049 0.09138 0.10700 Eigenvalues --- 0.13128 0.14166 0.15622 0.15946 0.16010 Eigenvalues --- 0.16018 0.16165 0.16366 0.21193 0.22353 Eigenvalues --- 0.23276 0.25885 0.31327 0.31942 0.35318 Eigenvalues --- 0.35431 0.36230 0.36486 0.36547 0.36629 Eigenvalues --- 0.36796 0.36813 0.37171 0.39237 0.62486 Eigenvalues --- 0.63471 2.16886 RFO step: Lambda=-7.72523986D-04 EMin= 1.65960978D-03 Quartic linear search produced a step of 0.80658. Iteration 1 RMS(Cart)= 0.09367936 RMS(Int)= 0.00434932 Iteration 2 RMS(Cart)= 0.00745893 RMS(Int)= 0.00006422 Iteration 3 RMS(Cart)= 0.00002842 RMS(Int)= 0.00006236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02786 0.00012 -0.00019 0.00067 0.00047 2.02833 R2 2.02991 0.00056 0.00135 0.00023 0.00158 2.03149 R3 2.48735 0.00033 -0.00111 0.00061 -0.00050 2.48685 R4 2.85589 -0.00016 -0.00393 0.00246 -0.00148 2.85441 R5 2.03627 -0.00015 0.00125 -0.00061 0.00064 2.03691 R6 2.94267 -0.00440 -0.00767 -0.01215 -0.01982 2.92285 R7 2.05523 -0.00022 0.00013 -0.00068 -0.00055 2.05468 R8 2.05187 -0.00171 0.00166 -0.00307 -0.00141 2.05046 R9 2.86933 -0.00165 -0.00500 -0.00645 -0.01145 2.85789 R10 2.05600 0.00023 0.00368 0.00089 0.00457 2.06057 R11 2.04654 0.00138 -0.00159 0.00486 0.00327 2.04981 R12 2.03534 -0.00026 -0.00077 -0.00024 -0.00101 2.03433 R13 2.48793 -0.00034 0.00098 0.00037 0.00135 2.48928 R14 2.02920 -0.00005 -0.00053 -0.00013 -0.00066 2.02854 R15 2.02355 0.00033 0.00089 -0.00067 0.00021 2.02376 A1 2.03082 0.00001 0.00035 -0.00043 -0.00010 2.03071 A2 2.12361 0.00016 -0.00399 0.00084 -0.00318 2.12043 A3 2.12875 -0.00016 0.00364 -0.00035 0.00327 2.13202 A4 2.19618 -0.00230 -0.00203 -0.00718 -0.00934 2.18684 A5 2.08460 0.00066 -0.00029 -0.00103 -0.00146 2.08314 A6 2.00187 0.00164 0.00192 0.00831 0.01010 2.01197 A7 1.97853 -0.00057 -0.00166 0.01610 0.01439 1.99292 A8 1.88350 0.00049 -0.00041 0.00070 0.00033 1.88383 A9 1.92608 0.00019 -0.00022 -0.00095 -0.00127 1.92482 A10 1.87648 0.00011 -0.00143 -0.00871 -0.01014 1.86635 A11 1.91622 0.00006 0.00607 -0.00195 0.00405 1.92028 A12 1.87951 -0.00027 -0.00260 -0.00648 -0.00909 1.87042 A13 2.02656 -0.00222 0.00452 0.00954 0.01395 2.04051 A14 1.89259 0.00114 0.00443 0.00454 0.00879 1.90138 A15 1.90260 -0.00020 -0.00758 -0.00793 -0.01546 1.88714 A16 1.89262 0.00055 0.00495 -0.00361 0.00111 1.89373 A17 1.88723 0.00122 -0.00029 0.00039 0.00018 1.88741 A18 1.85489 -0.00036 -0.00695 -0.00407 -0.01099 1.84390 A19 2.00094 -0.00068 0.00176 -0.00823 -0.00658 1.99436 A20 2.20847 0.00023 -0.00438 0.00884 0.00436 2.21282 A21 2.07378 0.00045 0.00272 -0.00063 0.00198 2.07576 A22 2.11328 0.00000 0.00373 -0.00083 0.00289 2.11616 A23 2.13596 0.00004 -0.00161 0.00263 0.00100 2.13695 A24 2.03386 -0.00004 -0.00219 -0.00168 -0.00389 2.02997 D1 3.12120 -0.00042 -0.01057 -0.01572 -0.02625 3.09495 D2 0.01661 -0.00055 0.01190 -0.01918 -0.00732 0.00929 D3 -0.02497 -0.00005 -0.01331 -0.00059 -0.01386 -0.03883 D4 -3.12956 -0.00018 0.00917 -0.00405 0.00507 -3.12449 D5 2.33913 -0.00014 0.08719 0.03785 0.12506 2.46419 D6 -1.86783 -0.00002 0.08411 0.03726 0.12140 -1.74643 D7 0.18157 0.00005 0.08061 0.02934 0.10997 0.29155 D8 -0.83794 -0.00002 0.06564 0.04102 0.10662 -0.73131 D9 1.23829 0.00010 0.06256 0.04042 0.10296 1.34125 D10 -2.99549 0.00017 0.05906 0.03251 0.09154 -2.90395 D11 -1.43989 0.00049 0.00088 0.10347 0.10424 -1.33564 D12 0.69510 0.00055 0.01393 0.10902 0.12297 0.81807 D13 2.70747 0.00063 0.00405 0.10244 0.10647 2.81394 D14 2.76304 0.00014 0.00337 0.09874 0.10205 2.86509 D15 -1.38515 0.00020 0.01642 0.10429 0.12078 -1.26438 D16 0.62722 0.00028 0.00654 0.09770 0.10427 0.73149 D17 0.72306 0.00037 0.00402 0.11240 0.11636 0.83942 D18 2.85805 0.00043 0.01707 0.11795 0.13509 2.99314 D19 -1.41277 0.00051 0.00718 0.11137 0.11859 -1.29418 D20 -2.73941 -0.00021 -0.07867 -0.07803 -0.15666 -2.89606 D21 0.40555 0.00002 -0.06140 -0.07434 -0.13574 0.26981 D22 1.40880 -0.00058 -0.09144 -0.08787 -0.17932 1.22949 D23 -1.72942 -0.00036 -0.07417 -0.08418 -0.15840 -1.88782 D24 -0.59551 -0.00107 -0.08569 -0.08144 -0.16710 -0.76260 D25 2.54945 -0.00085 -0.06842 -0.07775 -0.14618 2.40327 D26 3.12991 0.00012 -0.02121 0.00961 -0.01162 3.11829 D27 0.00365 -0.00005 -0.01056 -0.00035 -0.01094 -0.00729 D28 -0.00819 0.00035 -0.00330 0.01345 0.01018 0.00199 D29 -3.13445 0.00018 0.00734 0.00349 0.01086 -3.12359 Item Value Threshold Converged? Maximum Force 0.004398 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.377172 0.001800 NO RMS Displacement 0.094276 0.001200 NO Predicted change in Energy=-6.532256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581396 -0.697768 0.109306 2 1 0 -3.649946 -0.618404 0.046227 3 1 0 -2.073199 -1.017600 -0.782382 4 6 0 -1.936392 -0.425026 1.223483 5 6 0 -0.445690 -0.562150 1.424934 6 1 0 -2.492878 -0.123108 2.095842 7 6 0 0.185007 0.564677 2.276278 8 1 0 -0.263404 -1.496187 1.950809 9 1 0 0.058683 -0.630427 0.466656 10 6 0 0.393278 1.900203 1.597950 11 1 0 -0.425739 0.720036 3.166128 12 1 0 1.146297 0.216246 2.638380 13 1 0 1.040440 2.572766 2.134362 14 6 0 -0.148333 2.303429 0.466901 15 1 0 0.045961 3.283638 0.074797 16 1 0 -0.812678 1.687058 -0.103730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073348 0.000000 3 H 1.075018 1.825399 0.000000 4 C 1.315982 2.087964 2.096033 0.000000 5 C 2.512073 3.488733 2.780012 1.510489 0.000000 6 H 2.069878 2.405212 3.043094 1.077888 2.198603 7 C 3.733969 4.591260 4.118070 2.566753 1.546708 8 H 3.066218 3.983290 3.312814 2.115485 1.087289 9 H 2.665005 3.732403 2.500984 2.143665 1.085057 10 C 4.220687 5.009878 4.501451 3.312744 2.607103 11 H 4.000149 4.681956 4.617817 2.714242 2.162443 12 H 4.596448 5.515418 4.856865 3.451975 2.147737 13 H 5.283459 6.045130 5.576098 4.321804 3.541126 14 C 3.880059 4.579887 4.036713 3.348737 3.036082 15 H 4.770303 5.374614 4.870959 4.359288 4.105445 16 H 2.976768 3.658925 3.060173 2.735896 2.744163 6 7 8 9 10 6 H 0.000000 7 C 2.770682 0.000000 8 H 2.622391 2.134048 0.000000 9 H 3.069541 2.172317 1.748139 0.000000 10 C 3.559716 1.512328 3.477241 2.792108 0.000000 11 H 2.475776 1.090405 2.532785 3.057052 2.126680 12 H 3.695011 1.084712 2.322162 2.572186 2.117840 13 H 4.444497 2.187311 4.276690 3.742397 1.076521 14 C 3.746788 2.531446 4.080724 2.941150 1.317271 15 H 4.704917 3.501228 5.144108 3.933652 2.086747 16 H 3.307248 2.814170 3.828300 2.540737 2.096539 11 12 13 14 15 11 H 0.000000 12 H 1.733096 0.000000 13 H 2.578146 2.412142 0.000000 14 C 3.141642 3.278371 2.065465 0.000000 15 H 4.043623 4.146274 2.395023 1.073455 0.000000 16 H 3.431739 3.676961 3.037693 1.070929 1.821593 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334698 -0.691878 0.017324 2 1 0 -3.028404 -1.152122 -0.660189 3 1 0 -2.418514 -0.974549 1.051121 4 6 0 -1.438882 0.176701 -0.400877 5 6 0 -0.462194 0.916897 0.482168 6 1 0 -1.405122 0.439401 -1.445717 7 6 0 0.948044 1.081252 -0.131445 8 1 0 -0.853546 1.917497 0.649022 9 1 0 -0.391646 0.434805 1.451683 10 6 0 1.846922 -0.134865 -0.116805 11 1 0 0.848028 1.425252 -1.161320 12 1 0 1.454582 1.881998 0.396594 13 1 0 2.881147 0.076798 -0.327695 14 6 0 1.482562 -1.382543 0.097079 15 1 0 2.195953 -2.184058 0.066223 16 1 0 0.466999 -1.658414 0.295610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8712160 2.3141488 1.8164786 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 220.1214604634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688538553 A.U. after 12 cycles Convg = 0.8084D-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 -0.000557260 0.000080752 -0.000828788 2 1 0.000029371 0.000000993 -0.000410292 3 1 0.000232060 0.000432470 0.000100014 4 6 -0.000758367 -0.000090217 0.002348018 5 6 0.001516474 0.000862811 -0.001135785 6 1 0.000471376 0.000485519 -0.000572059 7 6 -0.000555409 -0.001119382 0.001946763 8 1 -0.000550754 -0.000539778 0.000030947 9 1 0.000021160 0.000273113 0.000790134 10 6 -0.003221052 0.001104639 -0.002035276 11 1 0.000472705 -0.000282105 -0.000897776 12 1 0.001572464 -0.000094380 -0.000406453 13 1 -0.000037156 0.000198641 0.000395666 14 6 0.000970013 -0.001032310 0.000613006 15 1 0.000682688 0.000047344 0.000004656 16 1 -0.000288313 -0.000328109 0.000057225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221052 RMS 0.000935658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003896190 RMS 0.000853681 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 12 13 DE= -7.17D-04 DEPred=-6.53D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 5.87D-01 DXNew= 3.8869D+00 1.7614D+00 Trust test= 1.10D+00 RLast= 5.87D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00138 0.00391 0.01342 0.01981 0.02213 Eigenvalues --- 0.03163 0.03240 0.03336 0.03804 0.04473 Eigenvalues --- 0.05063 0.05451 0.06181 0.09271 0.10845 Eigenvalues --- 0.13480 0.14268 0.15706 0.15996 0.16008 Eigenvalues --- 0.16025 0.16200 0.16378 0.20891 0.22050 Eigenvalues --- 0.23322 0.25561 0.31519 0.31947 0.35300 Eigenvalues --- 0.35461 0.36155 0.36496 0.36517 0.36639 Eigenvalues --- 0.36801 0.36811 0.37424 0.39230 0.62508 Eigenvalues --- 0.63774 2.16604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.26621444D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41282 -0.41282 Iteration 1 RMS(Cart)= 0.07499323 RMS(Int)= 0.00302900 Iteration 2 RMS(Cart)= 0.00476033 RMS(Int)= 0.00002183 Iteration 3 RMS(Cart)= 0.00001064 RMS(Int)= 0.00002103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02833 -0.00001 0.00019 -0.00010 0.00009 2.02843 R2 2.03149 -0.00010 0.00065 -0.00101 -0.00036 2.03113 R3 2.48685 0.00100 -0.00021 0.00115 0.00095 2.48779 R4 2.85441 0.00057 -0.00061 0.00221 0.00160 2.85602 R5 2.03691 -0.00057 0.00027 -0.00146 -0.00119 2.03572 R6 2.92285 -0.00144 -0.00818 -0.00226 -0.01044 2.91242 R7 2.05468 0.00039 -0.00023 0.00122 0.00099 2.05567 R8 2.05046 -0.00071 -0.00058 -0.00157 -0.00216 2.04831 R9 2.85789 0.00016 -0.00473 0.00274 -0.00198 2.85590 R10 2.06057 -0.00104 0.00189 -0.00240 -0.00051 2.06006 R11 2.04981 0.00129 0.00135 0.00274 0.00409 2.05390 R12 2.03433 0.00030 -0.00042 0.00121 0.00080 2.03513 R13 2.48928 -0.00154 0.00056 -0.00215 -0.00159 2.48769 R14 2.02854 0.00017 -0.00027 0.00055 0.00028 2.02881 R15 2.02376 0.00034 0.00009 -0.00060 -0.00051 2.02325 A1 2.03071 -0.00008 -0.00004 -0.00058 -0.00064 2.03007 A2 2.12043 0.00072 -0.00131 0.00453 0.00320 2.12363 A3 2.13202 -0.00064 0.00135 -0.00389 -0.00255 2.12947 A4 2.18684 -0.00099 -0.00386 -0.00132 -0.00521 2.18164 A5 2.08314 0.00065 -0.00060 0.00264 0.00201 2.08515 A6 2.01197 0.00037 0.00417 -0.00064 0.00350 2.01547 A7 1.99292 -0.00225 0.00594 -0.00509 0.00084 1.99376 A8 1.88383 0.00036 0.00014 -0.00396 -0.00381 1.88002 A9 1.92482 0.00087 -0.00052 0.00278 0.00222 1.92704 A10 1.86635 0.00137 -0.00418 0.00548 0.00129 1.86764 A11 1.92028 0.00001 0.00167 -0.00166 -0.00002 1.92026 A12 1.87042 -0.00024 -0.00375 0.00299 -0.00076 1.86966 A13 2.04051 -0.00390 0.00576 -0.00821 -0.00249 2.03802 A14 1.90138 0.00064 0.00363 -0.00171 0.00187 1.90325 A15 1.88714 0.00156 -0.00638 0.00587 -0.00051 1.88663 A16 1.89373 0.00126 0.00046 0.00277 0.00316 1.89689 A17 1.88741 0.00094 0.00007 -0.00359 -0.00349 1.88392 A18 1.84390 -0.00019 -0.00454 0.00633 0.00181 1.84571 A19 1.99436 0.00006 -0.00272 -0.00067 -0.00344 1.99092 A20 2.21282 -0.00039 0.00180 0.00479 0.00653 2.21936 A21 2.07576 0.00035 0.00082 -0.00365 -0.00288 2.07287 A22 2.11616 -0.00039 0.00119 -0.00382 -0.00263 2.11354 A23 2.13695 -0.00006 0.00041 0.00126 0.00167 2.13863 A24 2.02997 0.00045 -0.00161 0.00251 0.00090 2.03087 D1 3.09495 0.00041 -0.01084 0.01319 0.00237 3.09732 D2 0.00929 -0.00020 -0.00302 -0.00210 -0.00513 0.00416 D3 -0.03883 -0.00004 -0.00572 0.00428 -0.00143 -0.04026 D4 -3.12449 -0.00066 0.00209 -0.01101 -0.00893 -3.13342 D5 2.46419 -0.00102 0.05163 0.05725 0.10888 2.57307 D6 -1.74643 -0.00043 0.05012 0.05827 0.10839 -1.63804 D7 0.29155 -0.00003 0.04540 0.06109 0.10649 0.39804 D8 -0.73131 -0.00042 0.04402 0.07208 0.11608 -0.61523 D9 1.34125 0.00017 0.04250 0.07309 0.11559 1.45684 D10 -2.90395 0.00057 0.03779 0.07592 0.11369 -2.79026 D11 -1.33564 0.00058 0.04303 0.03859 0.08158 -1.25406 D12 0.81807 -0.00009 0.05077 0.03477 0.08553 0.90361 D13 2.81394 0.00083 0.04395 0.04442 0.08836 2.90230 D14 2.86509 0.00054 0.04213 0.04285 0.08496 2.95005 D15 -1.26438 -0.00014 0.04986 0.03902 0.08891 -1.17547 D16 0.73149 0.00079 0.04305 0.04867 0.09173 0.82322 D17 0.83942 0.00005 0.04804 0.03713 0.08515 0.92457 D18 2.99314 -0.00062 0.05577 0.03331 0.08910 3.08224 D19 -1.29418 0.00031 0.04896 0.04296 0.09193 -1.20225 D20 -2.89606 -0.00052 -0.06467 -0.03476 -0.09942 -2.99548 D21 0.26981 -0.00104 -0.05603 -0.05814 -0.11419 0.15563 D22 1.22949 0.00045 -0.07402 -0.02869 -0.10272 1.12677 D23 -1.88782 -0.00007 -0.06539 -0.05208 -0.11748 -2.00530 D24 -0.76260 -0.00045 -0.06898 -0.03568 -0.10464 -0.86724 D25 2.40327 -0.00097 -0.06034 -0.05906 -0.11941 2.28387 D26 3.11829 0.00071 -0.00480 0.02280 0.01799 3.13628 D27 -0.00729 0.00038 -0.00452 0.02609 0.02156 0.01427 D28 0.00199 0.00018 0.00420 -0.00160 0.00261 0.00460 D29 -3.12359 -0.00015 0.00448 0.00169 0.00618 -3.11740 Item Value Threshold Converged? Maximum Force 0.003896 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.328098 0.001800 NO RMS Displacement 0.075444 0.001200 NO Predicted change in Energy=-2.210033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591135 -0.732761 0.117146 2 1 0 -3.655009 -0.613992 0.038108 3 1 0 -2.095489 -1.164985 -0.733017 4 6 0 -1.933748 -0.371820 1.199130 5 6 0 -0.448703 -0.554279 1.412425 6 1 0 -2.472893 0.050514 2.030661 7 6 0 0.207421 0.546672 2.268379 8 1 0 -0.302945 -1.495359 1.938221 9 1 0 0.062455 -0.638179 0.460293 10 6 0 0.360930 1.906563 1.627211 11 1 0 -0.355014 0.659157 3.195421 12 1 0 1.195255 0.201813 2.562587 13 1 0 0.948294 2.600561 2.204425 14 6 0 -0.145628 2.306476 0.479845 15 1 0 0.022274 3.302773 0.116772 16 1 0 -0.756054 1.674230 -0.131670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073397 0.000000 3 H 1.074830 1.824919 0.000000 4 C 1.316483 2.090302 2.094866 0.000000 5 C 2.509904 3.488941 2.772685 1.511338 0.000000 6 H 2.071000 2.410235 3.042661 1.077259 2.201212 7 C 3.754553 4.608646 4.152293 2.563498 1.541184 8 H 3.022199 3.952667 3.233863 2.113791 1.087814 9 H 2.677356 3.741439 2.521554 2.145146 1.083917 10 C 4.238044 5.000621 4.586837 3.261875 2.599496 11 H 4.051351 4.741255 4.667908 2.745995 2.158768 12 H 4.603299 5.528435 4.853673 3.461029 2.144096 13 H 5.291061 6.018030 5.663260 4.260496 3.540039 14 C 3.917782 4.586940 4.162215 3.299698 3.024149 15 H 4.807852 5.373048 5.016764 4.301180 4.096020 16 H 3.036945 3.697124 3.196380 2.710039 2.728542 6 7 8 9 10 6 H 0.000000 7 C 2.736196 0.000000 8 H 2.665886 2.130579 0.000000 9 H 3.060774 2.166578 1.747153 0.000000 10 C 3.411487 1.511279 3.480019 2.815404 0.000000 11 H 2.492493 1.090134 2.495035 3.055861 2.127881 12 H 3.709602 1.086877 2.348367 2.531495 2.115939 13 H 4.270533 2.184363 4.291040 3.783669 1.076943 14 C 3.593126 2.533852 4.074992 2.952063 1.316427 15 H 4.523938 3.501397 5.142520 3.956100 2.084590 16 H 3.203070 2.821330 3.812617 2.523413 2.096496 11 12 13 14 15 11 H 0.000000 12 H 1.735792 0.000000 13 H 2.539633 2.437880 0.000000 14 C 3.183057 3.250444 2.063330 0.000000 15 H 4.075430 4.119933 2.389333 1.073602 0.000000 16 H 3.501533 3.637944 3.036484 1.070656 1.821996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368461 -0.650495 0.015295 2 1 0 -3.032836 -1.154328 -0.660679 3 1 0 -2.539200 -0.816469 1.063417 4 6 0 -1.401733 0.130405 -0.419170 5 6 0 -0.460091 0.917004 0.463279 6 1 0 -1.272131 0.273815 -1.478945 7 6 0 0.957608 1.086292 -0.116995 8 1 0 -0.875702 1.915002 0.584134 9 1 0 -0.406458 0.471969 1.450165 10 6 0 1.836354 -0.143092 -0.136653 11 1 0 0.882342 1.478004 -1.131534 12 1 0 1.468504 1.853831 0.458480 13 1 0 2.858035 0.051683 -0.416006 14 6 0 1.478836 -1.380497 0.135360 15 1 0 2.187099 -2.185837 0.086254 16 1 0 0.475264 -1.645377 0.398013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9302860 2.3062511 1.8205161 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 220.3385770201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688773724 A.U. after 12 cycles Convg = 0.8142D-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 -0.000170135 0.000537077 -0.000375975 2 1 0.000102419 -0.000057627 -0.000091751 3 1 0.000195765 0.000235568 -0.000178994 4 6 -0.001274703 0.000590750 0.001101556 5 6 0.000485755 -0.001160017 -0.000088726 6 1 0.000220033 0.000009980 -0.000231542 7 6 0.000692977 -0.000492868 0.002040661 8 1 0.000133330 -0.000243215 -0.000128377 9 1 0.000042429 0.000121086 -0.000213185 10 6 -0.001524263 0.001480559 -0.000627715 11 1 0.000234040 -0.000030024 -0.001013031 12 1 0.000385469 0.000233140 -0.000224239 13 1 0.000117702 -0.000021942 0.000219926 14 6 0.000180591 -0.000622953 0.000154531 15 1 0.000270113 -0.000000236 0.000017367 16 1 -0.000091522 -0.000579277 -0.000360505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040661 RMS 0.000609431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003306979 RMS 0.000742823 Search for a local minimum. Step number 14 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 13 14 DE= -2.35D-04 DEPred=-2.21D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 4.66D-01 DXNew= 3.8869D+00 1.3989D+00 Trust test= 1.06D+00 RLast= 4.66D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00153 0.00388 0.01283 0.01978 0.02193 Eigenvalues --- 0.03156 0.03231 0.03343 0.03796 0.04417 Eigenvalues --- 0.05064 0.05414 0.06090 0.09281 0.10847 Eigenvalues --- 0.13382 0.14251 0.15639 0.15990 0.15997 Eigenvalues --- 0.16024 0.16119 0.16384 0.21141 0.22003 Eigenvalues --- 0.23282 0.25936 0.31204 0.32007 0.35387 Eigenvalues --- 0.35455 0.35808 0.36474 0.36509 0.36625 Eigenvalues --- 0.36796 0.36813 0.36982 0.39371 0.62210 Eigenvalues --- 0.63273 2.10066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.87005990D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23764 -0.47463 0.23699 Iteration 1 RMS(Cart)= 0.01337912 RMS(Int)= 0.00005130 Iteration 2 RMS(Cart)= 0.00008107 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02843 -0.00010 -0.00009 -0.00020 -0.00029 2.02814 R2 2.03113 0.00014 -0.00046 0.00040 -0.00006 2.03108 R3 2.48779 0.00027 0.00034 -0.00047 -0.00013 2.48767 R4 2.85602 0.00104 0.00073 0.00411 0.00484 2.86086 R5 2.03572 -0.00028 -0.00044 -0.00034 -0.00078 2.03495 R6 2.91242 0.00020 0.00222 0.00123 0.00345 2.91587 R7 2.05567 0.00017 0.00037 -0.00004 0.00033 2.05600 R8 2.04831 0.00020 -0.00018 0.00054 0.00036 2.04867 R9 2.85590 0.00038 0.00224 0.00134 0.00358 2.85948 R10 2.06006 -0.00099 -0.00120 -0.00172 -0.00293 2.05713 R11 2.05390 0.00022 0.00020 0.00003 0.00023 2.05413 R12 2.03513 0.00017 0.00043 -0.00012 0.00031 2.03543 R13 2.48769 -0.00034 -0.00070 0.00000 -0.00069 2.48699 R14 2.02881 0.00004 0.00022 -0.00006 0.00016 2.02897 R15 2.02325 0.00060 -0.00017 0.00063 0.00046 2.02371 A1 2.03007 0.00000 -0.00013 0.00009 -0.00004 2.03004 A2 2.12363 0.00022 0.00152 -0.00031 0.00121 2.12484 A3 2.12947 -0.00021 -0.00138 0.00020 -0.00119 2.12829 A4 2.18164 -0.00044 0.00098 -0.00033 0.00064 2.18227 A5 2.08515 0.00031 0.00082 -0.00062 0.00020 2.08535 A6 2.01547 0.00014 -0.00156 0.00092 -0.00065 2.01482 A7 1.99376 -0.00252 -0.00321 0.00009 -0.00312 1.99063 A8 1.88002 0.00085 -0.00098 0.00569 0.00470 1.88472 A9 1.92704 0.00069 0.00083 -0.00167 -0.00084 1.92619 A10 1.86764 0.00119 0.00271 0.00178 0.00449 1.87213 A11 1.92026 0.00030 -0.00097 -0.00412 -0.00508 1.91518 A12 1.86966 -0.00036 0.00197 -0.00150 0.00048 1.87014 A13 2.03802 -0.00331 -0.00390 -0.00183 -0.00572 2.03231 A14 1.90325 0.00051 -0.00164 0.00082 -0.00079 1.90246 A15 1.88663 0.00146 0.00354 -0.00133 0.00219 1.88883 A16 1.89689 0.00103 0.00049 -0.00007 0.00046 1.89735 A17 1.88392 0.00078 -0.00087 0.00055 -0.00034 1.88358 A18 1.84571 -0.00022 0.00303 0.00226 0.00529 1.85100 A19 1.99092 0.00055 0.00074 0.00094 0.00166 1.99258 A20 2.21936 -0.00148 0.00052 -0.00123 -0.00073 2.21862 A21 2.07287 0.00093 -0.00115 0.00029 -0.00089 2.07198 A22 2.11354 -0.00010 -0.00131 -0.00030 -0.00161 2.11193 A23 2.13863 -0.00013 0.00016 0.00010 0.00026 2.13889 A24 2.03087 0.00023 0.00114 0.00024 0.00138 2.03224 D1 3.09732 0.00021 0.00678 -0.00524 0.00154 3.09886 D2 0.00416 -0.00022 0.00052 -0.00435 -0.00383 0.00033 D3 -0.04026 -0.00005 0.00294 0.00164 0.00457 -0.03569 D4 -3.13342 -0.00048 -0.00332 0.00252 -0.00079 -3.13421 D5 2.57307 -0.00109 -0.00376 -0.00728 -0.01105 2.56202 D6 -1.63804 -0.00055 -0.00301 -0.00107 -0.00409 -1.64213 D7 0.39804 -0.00011 -0.00076 -0.00050 -0.00125 0.39679 D8 -0.61523 -0.00067 0.00232 -0.00818 -0.00586 -0.62109 D9 1.45684 -0.00013 0.00307 -0.00197 0.00111 1.45795 D10 -2.79026 0.00030 0.00533 -0.00139 0.00394 -2.78632 D11 -1.25406 0.00061 -0.00532 0.01386 0.00856 -1.24550 D12 0.90361 -0.00005 -0.00882 0.01309 0.00426 0.90787 D13 2.90230 0.00072 -0.00423 0.01548 0.01125 2.91355 D14 2.95005 0.00025 -0.00399 0.00547 0.00148 2.95153 D15 -1.17547 -0.00041 -0.00749 0.00469 -0.00282 -1.17828 D16 0.82322 0.00036 -0.00291 0.00708 0.00417 0.82739 D17 0.92457 -0.00014 -0.00734 0.00840 0.00107 0.92564 D18 3.08224 -0.00080 -0.01084 0.00762 -0.00323 3.07901 D19 -1.20225 -0.00003 -0.00626 0.01001 0.00376 -1.19850 D20 -2.99548 -0.00054 0.01350 0.00125 0.01474 -2.98075 D21 0.15563 -0.00091 0.00503 0.00254 0.00756 0.16319 D22 1.12677 0.00038 0.01809 0.00156 0.01965 1.14642 D23 -2.00530 0.00001 0.00962 0.00285 0.01248 -1.99282 D24 -0.86724 -0.00029 0.01473 -0.00134 0.01339 -0.85385 D25 2.28387 -0.00065 0.00627 -0.00005 0.00622 2.29009 D26 3.13628 0.00037 0.00703 0.00101 0.00803 -3.13887 D27 0.01427 -0.00005 0.00772 -0.00194 0.00578 0.02005 D28 0.00460 0.00000 -0.00179 0.00235 0.00056 0.00516 D29 -3.11740 -0.00043 -0.00111 -0.00059 -0.00170 -3.11910 Item Value Threshold Converged? Maximum Force 0.003307 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.046226 0.001800 NO RMS Displacement 0.013415 0.001200 NO Predicted change in Energy=-3.133993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585061 -0.719082 0.111717 2 1 0 -3.647720 -0.594631 0.027336 3 1 0 -2.086977 -1.150413 -0.737436 4 6 0 -1.930939 -0.369229 1.199228 5 6 0 -0.445136 -0.559261 1.418702 6 1 0 -2.470899 0.053286 2.029604 7 6 0 0.210388 0.544411 2.274902 8 1 0 -0.300693 -1.502271 1.941755 9 1 0 0.069483 -0.638986 0.467861 10 6 0 0.357096 1.903197 1.625386 11 1 0 -0.353709 0.658156 3.198956 12 1 0 1.200720 0.204697 2.567143 13 1 0 0.954876 2.599346 2.189470 14 6 0 -0.160628 2.296565 0.481167 15 1 0 0.009724 3.289266 0.109242 16 1 0 -0.780516 1.662334 -0.119097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073243 0.000000 3 H 1.074800 1.824743 0.000000 4 C 1.316417 2.090806 2.094102 0.000000 5 C 2.512575 3.491947 2.773812 1.513900 0.000000 6 H 2.070719 2.411178 3.041841 1.076847 2.202755 7 C 3.753708 4.608033 4.150240 2.564585 1.543010 8 H 3.029977 3.961237 3.239240 2.119630 1.087987 9 H 2.679526 3.743478 2.522820 2.146941 1.084107 10 C 4.221828 4.983117 4.569568 3.252789 2.598075 11 H 4.050527 4.741219 4.665868 2.746286 2.158649 12 H 4.605934 5.531448 4.854433 3.465238 2.147415 13 H 5.278274 6.005015 5.646268 4.256870 3.539903 14 C 3.886964 4.552448 4.132489 3.279644 3.019215 15 H 4.774910 5.335565 4.982346 4.282385 4.090567 16 H 2.996798 3.651875 3.162393 2.681175 2.722644 6 7 8 9 10 6 H 0.000000 7 C 2.736910 0.000000 8 H 2.671567 2.135672 0.000000 9 H 3.061344 2.164643 1.747757 0.000000 10 C 3.403399 1.513173 3.482813 2.808074 0.000000 11 H 2.493140 1.088586 2.500162 3.052958 2.128731 12 H 3.713847 1.086999 2.357772 2.529522 2.117430 13 H 4.271290 2.187309 4.296635 3.772884 1.077105 14 C 3.573137 2.534794 4.072356 2.944586 1.316060 15 H 4.506978 3.502081 5.139385 3.945040 2.083397 16 H 3.172278 2.821856 3.806844 2.522517 2.096520 11 12 13 14 15 11 H 0.000000 12 H 1.738120 0.000000 13 H 2.549446 2.436683 0.000000 14 C 3.179315 3.252764 2.062601 0.000000 15 H 4.074451 4.119989 2.386765 1.073687 0.000000 16 H 3.492852 3.642237 3.036290 1.070900 1.823054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359503 -0.648236 0.017585 2 1 0 -3.022635 -1.157273 -0.655459 3 1 0 -2.529606 -0.809115 1.066574 4 6 0 -1.396505 0.135615 -0.419639 5 6 0 -0.454483 0.928955 0.460758 6 1 0 -1.265843 0.273932 -1.479544 7 6 0 0.966185 1.087021 -0.120274 8 1 0 -0.867640 1.928358 0.579965 9 1 0 -0.398675 0.486149 1.448734 10 6 0 1.830659 -0.154830 -0.133825 11 1 0 0.892995 1.472637 -1.135638 12 1 0 1.485468 1.849790 0.454265 13 1 0 2.858915 0.026551 -0.398299 14 6 0 1.454785 -1.387112 0.134899 15 1 0 2.155631 -2.199661 0.097703 16 1 0 0.444557 -1.639844 0.384683 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8924498 2.3267530 1.8289995 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 220.4581785445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688812915 A.U. after 10 cycles Convg = 0.4926D-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 0.000171485 -0.000024481 -0.000356312 2 1 0.000016746 0.000094007 -0.000035740 3 1 0.000153828 0.000250916 -0.000275677 4 6 0.000002445 0.000236663 0.001414560 5 6 0.000169091 -0.000134400 -0.000514550 6 1 0.000072690 -0.000001412 0.000066872 7 6 0.000200264 -0.000244864 0.000265911 8 1 -0.000189534 0.000145359 0.000003294 9 1 -0.000231151 -0.000188383 -0.000219306 10 6 -0.000651540 0.000583538 -0.000029037 11 1 0.000146132 0.000000804 0.000038170 12 1 -0.000000183 0.000142810 -0.000082370 13 1 -0.000074638 -0.000193017 0.000391427 14 6 0.000048890 -0.000439708 -0.000420051 15 1 -0.000023307 0.000016098 0.000011040 16 1 0.000188782 -0.000243929 -0.000258230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414560 RMS 0.000310236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001775947 RMS 0.000464922 Search for a local minimum. Step number 15 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 13 14 15 DE= -3.92D-05 DEPred=-3.13D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 4.30D-02 DXNew= 3.8869D+00 1.2913D-01 Trust test= 1.25D+00 RLast= 4.30D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00147 0.00400 0.01496 0.02018 0.02102 Eigenvalues --- 0.03169 0.03271 0.03355 0.04030 0.04369 Eigenvalues --- 0.05049 0.05405 0.05681 0.09320 0.10821 Eigenvalues --- 0.13130 0.14218 0.15750 0.15922 0.16006 Eigenvalues --- 0.16031 0.16101 0.16430 0.21094 0.21959 Eigenvalues --- 0.23532 0.25317 0.29818 0.32177 0.35066 Eigenvalues --- 0.35489 0.35702 0.36438 0.36516 0.36620 Eigenvalues --- 0.36795 0.36817 0.36979 0.39058 0.61672 Eigenvalues --- 0.63151 1.73790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.33087139D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90121 0.27676 -0.27199 0.09403 Iteration 1 RMS(Cart)= 0.00915696 RMS(Int)= 0.00004591 Iteration 2 RMS(Cart)= 0.00008101 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02814 0.00000 0.00000 -0.00007 -0.00007 2.02807 R2 2.03108 0.00019 -0.00021 0.00004 -0.00017 2.03091 R3 2.48767 0.00030 0.00023 -0.00025 -0.00003 2.48764 R4 2.86086 -0.00046 -0.00005 0.00146 0.00141 2.86226 R5 2.03495 0.00001 -0.00020 -0.00002 -0.00021 2.03473 R6 2.91587 -0.00039 -0.00034 0.00120 0.00086 2.91673 R7 2.05600 -0.00015 0.00020 -0.00039 -0.00019 2.05581 R8 2.04867 0.00010 -0.00029 0.00088 0.00059 2.04926 R9 2.85948 -0.00017 0.00037 0.00065 0.00102 2.86050 R10 2.05713 -0.00004 -0.00023 -0.00063 -0.00086 2.05627 R11 2.05413 -0.00007 0.00040 -0.00028 0.00012 2.05425 R12 2.03543 0.00004 0.00021 -0.00022 -0.00002 2.03542 R13 2.48699 0.00030 -0.00034 -0.00011 -0.00045 2.48654 R14 2.02897 0.00001 0.00010 -0.00003 0.00006 2.02904 R15 2.02371 0.00018 -0.00016 0.00012 -0.00004 2.02367 A1 2.03004 0.00001 -0.00010 -0.00006 -0.00016 2.02988 A2 2.12484 0.00001 0.00075 -0.00053 0.00022 2.12506 A3 2.12829 -0.00002 -0.00064 0.00059 -0.00006 2.12823 A4 2.18227 -0.00069 -0.00011 0.00057 0.00045 2.18272 A5 2.08535 0.00046 0.00047 -0.00017 0.00030 2.08565 A6 2.01482 0.00024 -0.00026 -0.00040 -0.00067 2.01416 A7 1.99063 -0.00178 -0.00090 0.00118 0.00029 1.99092 A8 1.88472 0.00036 -0.00117 0.00068 -0.00049 1.88423 A9 1.92619 0.00041 0.00060 -0.00044 0.00016 1.92636 A10 1.87213 0.00075 0.00074 -0.00061 0.00013 1.87226 A11 1.91518 0.00056 0.00012 -0.00104 -0.00091 1.91426 A12 1.87014 -0.00022 0.00067 0.00021 0.00088 1.87102 A13 2.03231 -0.00177 -0.00119 0.00107 -0.00011 2.03219 A14 1.90246 0.00022 -0.00042 -0.00100 -0.00141 1.90105 A15 1.88883 0.00092 0.00115 -0.00029 0.00085 1.88968 A16 1.89735 0.00064 0.00041 -0.00215 -0.00172 1.89562 A17 1.88358 0.00035 -0.00060 0.00116 0.00055 1.88413 A18 1.85100 -0.00024 0.00083 0.00130 0.00213 1.85313 A19 1.99258 -0.00003 -0.00016 0.00004 -0.00014 1.99244 A20 2.21862 -0.00075 0.00083 -0.00043 0.00038 2.21900 A21 2.07198 0.00078 -0.00061 0.00039 -0.00024 2.07175 A22 2.11193 0.00002 -0.00058 0.00020 -0.00038 2.11155 A23 2.13889 -0.00003 0.00018 -0.00015 0.00003 2.13892 A24 2.03224 0.00002 0.00039 -0.00006 0.00033 2.03257 D1 3.09886 0.00023 0.00274 -0.00015 0.00259 3.10144 D2 0.00033 -0.00005 0.00015 0.00002 0.00018 0.00051 D3 -0.03569 -0.00017 0.00060 0.00129 0.00189 -0.03380 D4 -3.13421 -0.00045 -0.00199 0.00146 -0.00053 -3.13474 D5 2.56202 -0.00058 0.00871 0.00085 0.00956 2.57158 D6 -1.64213 -0.00048 0.00828 0.00129 0.00957 -1.63256 D7 0.39679 -0.00031 0.00874 0.00169 0.01043 0.40722 D8 -0.62109 -0.00031 0.01121 0.00069 0.01191 -0.60918 D9 1.45795 -0.00021 0.01078 0.00113 0.01191 1.46986 D10 -2.78632 -0.00004 0.01124 0.00153 0.01277 -2.77355 D11 -1.24550 0.00011 0.00387 0.00267 0.00654 -1.23896 D12 0.90787 -0.00016 0.00324 -0.00023 0.00300 0.91087 D13 2.91355 0.00016 0.00460 0.00063 0.00523 2.91878 D14 2.95153 0.00022 0.00538 0.00152 0.00690 2.95842 D15 -1.17828 -0.00005 0.00474 -0.00138 0.00336 -1.17493 D16 0.82739 0.00027 0.00611 -0.00053 0.00558 0.83297 D17 0.92564 -0.00022 0.00411 0.00215 0.00626 0.93190 D18 3.07901 -0.00049 0.00347 -0.00075 0.00272 3.08173 D19 -1.19850 -0.00018 0.00484 0.00010 0.00494 -1.19355 D20 -2.98075 -0.00055 -0.00442 -0.01143 -0.01585 -2.99660 D21 0.16319 -0.00076 -0.00831 -0.01208 -0.02039 0.14280 D22 1.14642 -0.00007 -0.00336 -0.00912 -0.01248 1.13394 D23 -1.99282 -0.00027 -0.00725 -0.00977 -0.01702 -2.00984 D24 -0.85385 -0.00029 -0.00423 -0.01015 -0.01438 -0.86823 D25 2.29009 -0.00049 -0.00812 -0.01081 -0.01892 2.27117 D26 -3.13887 0.00008 0.00350 -0.00101 0.00249 -3.13638 D27 0.02005 -0.00020 0.00430 -0.00009 0.00421 0.02426 D28 0.00516 -0.00013 -0.00055 -0.00169 -0.00224 0.00293 D29 -3.11910 -0.00041 0.00025 -0.00076 -0.00052 -3.11962 Item Value Threshold Converged? Maximum Force 0.001776 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.032836 0.001800 NO RMS Displacement 0.009173 0.001200 NO Predicted change in Energy=-1.204268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589141 -0.723155 0.114623 2 1 0 -3.651320 -0.594694 0.030676 3 1 0 -2.094332 -1.163519 -0.731692 4 6 0 -1.931631 -0.366826 1.197964 5 6 0 -0.445101 -0.558642 1.416104 6 1 0 -2.467973 0.065202 2.025639 7 6 0 0.212586 0.542982 2.274104 8 1 0 -0.301634 -1.502747 1.937234 9 1 0 0.069175 -0.636198 0.464539 10 6 0 0.352226 1.905605 1.629831 11 1 0 -0.349500 0.652293 3.199380 12 1 0 1.205062 0.204625 2.560833 13 1 0 0.938577 2.605413 2.201318 14 6 0 -0.155011 2.296640 0.480401 15 1 0 0.011166 3.291711 0.112849 16 1 0 -0.763140 1.658693 -0.127865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073207 0.000000 3 H 1.074712 1.824549 0.000000 4 C 1.316403 2.090889 2.093983 0.000000 5 C 2.513528 3.492929 2.774683 1.514645 0.000000 6 H 2.070790 2.411566 3.041750 1.076734 2.202890 7 C 3.757145 4.610536 4.155578 2.565832 1.543468 8 H 3.026940 3.959788 3.232956 2.119842 1.087886 9 H 2.682657 3.745936 2.527805 2.147952 1.084421 10 C 4.225858 4.983690 4.580607 3.250608 2.598831 11 H 4.052601 4.743171 4.668505 2.747254 2.157678 12 H 4.608763 5.533991 4.857833 3.467393 2.148492 13 H 5.280005 6.001626 5.657378 4.251942 3.541520 14 C 3.895889 4.559193 4.147631 3.281056 3.018663 15 H 4.783383 5.340852 4.999545 4.282152 4.090460 16 H 3.011026 3.666670 3.178295 2.688107 2.720581 6 7 8 9 10 6 H 0.000000 7 C 2.734119 0.000000 8 H 2.675688 2.136098 0.000000 9 H 3.060411 2.164615 1.748496 0.000000 10 C 3.390762 1.513713 3.484092 2.810478 0.000000 11 H 2.492041 1.088129 2.497899 3.052024 2.127603 12 H 3.714439 1.087064 2.360959 2.528176 2.118355 13 H 4.253012 2.187688 4.299400 3.778928 1.077096 14 C 3.566072 2.535313 4.071757 2.941436 1.315822 15 H 4.496138 3.502442 5.139363 3.944048 2.082990 16 H 3.175413 2.822465 3.804251 2.512014 2.096307 11 12 13 14 15 11 H 0.000000 12 H 1.739198 0.000000 13 H 2.543609 2.442140 0.000000 14 C 3.183481 3.248773 2.062239 0.000000 15 H 4.077166 4.116809 2.385959 1.073720 0.000000 16 H 3.500643 3.635551 3.035986 1.070881 1.823250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364033 -0.646026 0.014847 2 1 0 -3.023641 -1.157789 -0.659533 3 1 0 -2.542026 -0.799786 1.063504 4 6 0 -1.395524 0.132113 -0.420363 5 6 0 -0.455057 0.926852 0.461715 6 1 0 -1.256364 0.263210 -1.479988 7 6 0 0.966227 1.088284 -0.118097 8 1 0 -0.870505 1.925167 0.581156 9 1 0 -0.398261 0.482838 1.449438 10 6 0 1.830273 -0.154404 -0.140011 11 1 0 0.891791 1.477410 -1.131539 12 1 0 1.486095 1.847692 0.460474 13 1 0 2.855097 0.026114 -0.418012 14 6 0 1.459026 -1.385182 0.140609 15 1 0 2.160048 -2.197341 0.097694 16 1 0 0.452292 -1.637328 0.404608 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8987033 2.3214307 1.8273853 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 220.4059895481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688827137 A.U. after 9 cycles Convg = 0.7740D-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 0.000292577 0.000003300 -0.000322289 2 1 -0.000014463 0.000034194 0.000029199 3 1 0.000191744 0.000242915 -0.000350734 4 6 0.000386424 0.000580887 0.001466527 5 6 0.000251408 -0.000016121 -0.000754202 6 1 -0.000032222 -0.000023027 0.000106732 7 6 -0.000404349 0.000011065 -0.000187031 8 1 -0.000036711 0.000113979 -0.000025178 9 1 -0.000397350 -0.000341840 -0.000050116 10 6 -0.000110871 0.000089163 0.000070294 11 1 0.000204991 -0.000073986 0.000432376 12 1 -0.000112170 0.000164870 -0.000025125 13 1 -0.000111684 -0.000202906 0.000465098 14 6 -0.000226793 -0.000292448 -0.000485943 15 1 -0.000067507 -0.000029335 -0.000039696 16 1 0.000186976 -0.000260711 -0.000329912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466527 RMS 0.000333725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002133902 RMS 0.000546202 Search for a local minimum. Step number 16 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 13 14 15 16 DE= -1.42D-05 DEPred=-1.20D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 5.21D-02 DXNew= 3.8869D+00 1.5630D-01 Trust test= 1.18D+00 RLast= 5.21D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00149 0.00411 0.01454 0.01982 0.02113 Eigenvalues --- 0.03156 0.03267 0.03380 0.04080 0.04490 Eigenvalues --- 0.04992 0.05199 0.05611 0.09330 0.10803 Eigenvalues --- 0.13292 0.14223 0.15728 0.15886 0.16006 Eigenvalues --- 0.16022 0.16081 0.16396 0.21148 0.21676 Eigenvalues --- 0.23607 0.25208 0.28960 0.32272 0.34899 Eigenvalues --- 0.35465 0.35629 0.36408 0.36527 0.36608 Eigenvalues --- 0.36796 0.36818 0.37074 0.38936 0.60515 Eigenvalues --- 0.63134 1.38419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.96263467D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41439 -0.31963 -0.00327 -0.12381 0.03232 Iteration 1 RMS(Cart)= 0.00757667 RMS(Int)= 0.00003190 Iteration 2 RMS(Cart)= 0.00006241 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02807 0.00002 -0.00006 0.00004 -0.00002 2.02805 R2 2.03091 0.00026 -0.00016 0.00009 -0.00007 2.03084 R3 2.48764 0.00022 0.00008 -0.00005 0.00003 2.48767 R4 2.86226 -0.00084 0.00124 0.00007 0.00131 2.86357 R5 2.03473 0.00009 -0.00029 0.00001 -0.00028 2.03445 R6 2.91673 -0.00075 0.00037 -0.00002 0.00035 2.91708 R7 2.05581 -0.00012 0.00006 -0.00028 -0.00022 2.05558 R8 2.04926 -0.00012 0.00013 0.00048 0.00061 2.04987 R9 2.86050 -0.00052 0.00095 0.00020 0.00115 2.86165 R10 2.05627 0.00025 -0.00083 -0.00014 -0.00097 2.05530 R11 2.05425 -0.00016 0.00034 -0.00017 0.00017 2.05442 R12 2.03542 0.00005 0.00013 -0.00014 -0.00001 2.03540 R13 2.48654 0.00062 -0.00044 0.00006 -0.00038 2.48617 R14 2.02904 -0.00002 0.00009 0.00000 0.00008 2.02912 R15 2.02367 0.00024 -0.00003 0.00000 -0.00002 2.02365 A1 2.02988 0.00004 -0.00012 -0.00002 -0.00014 2.02974 A2 2.12506 -0.00004 0.00060 -0.00026 0.00034 2.12540 A3 2.12823 0.00001 -0.00047 0.00028 -0.00019 2.12804 A4 2.18272 -0.00087 0.00007 -0.00053 -0.00046 2.18226 A5 2.08565 0.00048 0.00037 0.00041 0.00078 2.08643 A6 2.01416 0.00040 -0.00034 0.00013 -0.00022 2.01394 A7 1.99092 -0.00213 -0.00057 -0.00034 -0.00090 1.99001 A8 1.88423 0.00058 -0.00012 0.00009 -0.00003 1.88420 A9 1.92636 0.00042 0.00023 -0.00030 -0.00007 1.92629 A10 1.87226 0.00078 0.00093 -0.00026 0.00067 1.87293 A11 1.91426 0.00079 -0.00099 0.00079 -0.00020 1.91406 A12 1.87102 -0.00034 0.00063 0.00002 0.00066 1.87168 A13 2.03219 -0.00204 -0.00127 -0.00007 -0.00134 2.03086 A14 1.90105 0.00039 -0.00077 0.00011 -0.00066 1.90039 A15 1.88968 0.00094 0.00101 -0.00047 0.00054 1.89021 A16 1.89562 0.00078 -0.00042 -0.00019 -0.00061 1.89501 A17 1.88413 0.00042 -0.00013 0.00042 0.00029 1.88442 A18 1.85313 -0.00038 0.00190 0.00022 0.00213 1.85525 A19 1.99244 -0.00001 0.00000 -0.00052 -0.00054 1.99189 A20 2.21900 -0.00091 0.00054 -0.00016 0.00037 2.21937 A21 2.07175 0.00091 -0.00051 0.00069 0.00016 2.07191 A22 2.11155 0.00009 -0.00064 0.00019 -0.00045 2.11109 A23 2.13892 -0.00003 0.00016 0.00001 0.00017 2.13909 A24 2.03257 -0.00006 0.00047 -0.00020 0.00028 2.03285 D1 3.10144 0.00013 0.00228 0.00122 0.00350 3.10495 D2 0.00051 -0.00010 -0.00052 0.00092 0.00039 0.00090 D3 -0.03380 -0.00022 0.00153 -0.00040 0.00113 -0.03267 D4 -3.13474 -0.00044 -0.00127 -0.00070 -0.00198 -3.13672 D5 2.57158 -0.00054 0.00883 -0.00411 0.00472 2.57630 D6 -1.63256 -0.00048 0.00957 -0.00459 0.00498 -1.62758 D7 0.40722 -0.00032 0.01039 -0.00467 0.00572 0.41294 D8 -0.60918 -0.00033 0.01155 -0.00382 0.00774 -0.60144 D9 1.46986 -0.00027 0.01229 -0.00429 0.00800 1.47785 D10 -2.77355 -0.00010 0.01311 -0.00437 0.00874 -2.76481 D11 -1.23896 0.00009 0.00762 0.00183 0.00944 -1.22952 D12 0.91087 -0.00003 0.00550 0.00161 0.00711 0.91798 D13 2.91878 0.00022 0.00788 0.00169 0.00956 2.92834 D14 2.95842 0.00013 0.00747 0.00210 0.00957 2.96799 D15 -1.17493 0.00001 0.00535 0.00188 0.00724 -1.16769 D16 0.83297 0.00026 0.00773 0.00196 0.00969 0.84266 D17 0.93190 -0.00031 0.00672 0.00180 0.00853 0.94042 D18 3.08173 -0.00043 0.00460 0.00159 0.00620 3.08793 D19 -1.19355 -0.00018 0.00698 0.00167 0.00865 -1.18490 D20 -2.99660 -0.00047 -0.00920 -0.00451 -0.01372 -3.01032 D21 0.14280 -0.00057 -0.01379 -0.00391 -0.01770 0.12510 D22 1.13394 -0.00015 -0.00691 -0.00446 -0.01137 1.12257 D23 -2.00984 -0.00025 -0.01150 -0.00386 -0.01535 -2.02520 D24 -0.86823 -0.00032 -0.00886 -0.00485 -0.01371 -0.88194 D25 2.27117 -0.00042 -0.01345 -0.00424 -0.01769 2.25348 D26 -3.13638 0.00003 0.00381 -0.00012 0.00370 -3.13268 D27 0.02426 -0.00028 0.00462 -0.00045 0.00417 0.02843 D28 0.00293 -0.00008 -0.00096 0.00051 -0.00045 0.00248 D29 -3.11962 -0.00039 -0.00016 0.00018 0.00002 -3.11960 Item Value Threshold Converged? Maximum Force 0.002134 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.030612 0.001800 NO RMS Displacement 0.007572 0.001200 NO Predicted change in Energy=-1.405284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589889 -0.722242 0.116022 2 1 0 -3.651167 -0.587847 0.030122 3 1 0 -2.096721 -1.168947 -0.727878 4 6 0 -1.930957 -0.363267 1.197642 5 6 0 -0.444299 -0.559460 1.415817 6 1 0 -2.464464 0.076909 2.022658 7 6 0 0.215381 0.540853 2.274301 8 1 0 -0.303543 -1.504125 1.936427 9 1 0 0.069969 -0.637262 0.463900 10 6 0 0.345878 1.906374 1.632829 11 1 0 -0.342824 0.645686 3.201841 12 1 0 1.210907 0.204987 2.553633 13 1 0 0.922378 2.610305 2.209241 14 6 0 -0.154671 2.293690 0.479444 15 1 0 0.007134 3.290250 0.113851 16 1 0 -0.753103 1.651481 -0.133912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073197 0.000000 3 H 1.074675 1.824430 0.000000 4 C 1.316418 2.091091 2.093854 0.000000 5 C 2.513866 3.493560 2.774419 1.515337 0.000000 6 H 2.071144 2.412544 3.041848 1.076585 2.203245 7 C 3.758073 4.610911 4.157200 2.565813 1.543651 8 H 3.025326 3.959818 3.228986 2.120339 1.087768 9 H 2.683857 3.746660 2.529341 2.148757 1.084745 10 C 4.222446 4.976563 4.582229 3.244169 2.598424 11 H 4.054973 4.746213 4.670304 2.748993 2.156978 12 H 4.609529 5.535021 4.857614 3.468852 2.149119 13 H 5.274794 5.991164 5.659008 4.243463 3.541854 14 C 3.893354 4.553090 4.149583 3.275731 3.016810 15 H 4.779605 5.331962 5.001915 4.275393 4.088909 16 H 3.011778 3.666098 3.180082 2.686929 2.717588 6 7 8 9 10 6 H 0.000000 7 C 2.731325 0.000000 8 H 2.678933 2.136673 0.000000 9 H 3.059922 2.164868 1.749085 0.000000 10 C 3.375934 1.514320 3.485028 2.812936 0.000000 11 H 2.493057 1.087618 2.494895 3.051668 2.127308 12 H 3.715736 1.087154 2.365495 2.525492 2.119167 13 H 4.233628 2.187855 4.301841 3.784112 1.077089 14 C 3.553979 2.535920 4.070425 2.939589 1.315622 15 H 4.480838 3.502870 5.138515 3.943581 2.082584 16 H 3.171566 2.823287 3.800824 2.504631 2.096212 11 12 13 14 15 11 H 0.000000 12 H 1.740250 0.000000 13 H 2.538841 2.446918 0.000000 14 C 3.187908 3.244956 2.062153 0.000000 15 H 4.080670 4.113447 2.385509 1.073765 0.000000 16 H 3.508162 3.629405 3.035942 1.070868 1.823433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364040 -0.643756 0.013082 2 1 0 -3.019603 -1.160539 -0.661399 3 1 0 -2.547584 -0.790849 1.061701 4 6 0 -1.392209 0.130502 -0.421689 5 6 0 -0.454349 0.928336 0.461559 6 1 0 -1.245524 0.254092 -1.481049 7 6 0 0.967989 1.089441 -0.116246 8 1 0 -0.871270 1.926238 0.578210 9 1 0 -0.398772 0.485551 1.450257 10 6 0 1.827299 -0.157128 -0.144791 11 1 0 0.894640 1.482936 -1.127530 12 1 0 1.490178 1.843481 0.467404 13 1 0 2.849785 0.019489 -0.433667 14 6 0 1.455740 -1.385305 0.145701 15 1 0 2.154534 -2.199268 0.099625 16 1 0 0.451041 -1.633673 0.420750 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8923016 2.3248218 1.8297272 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 220.4368006826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688845559 A.U. after 9 cycles Convg = 0.6640D-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 0.000320943 0.000134377 -0.000295735 2 1 -0.000038060 -0.000055359 0.000104375 3 1 0.000197714 0.000185283 -0.000363477 4 6 0.000773942 0.000662595 0.001320218 5 6 0.000114381 0.000078034 -0.000880618 6 1 -0.000141454 -0.000068949 0.000165572 7 6 -0.000715175 0.000235473 -0.000849053 8 1 0.000086988 0.000075223 -0.000021573 9 1 -0.000536592 -0.000402993 0.000150457 10 6 0.000367363 -0.000343296 0.000365630 11 1 0.000200467 -0.000104118 0.000782168 12 1 -0.000224824 0.000211445 0.000076658 13 1 -0.000123595 -0.000170637 0.000462808 14 6 -0.000362179 -0.000153008 -0.000609605 15 1 -0.000155148 -0.000050292 -0.000045889 16 1 0.000235228 -0.000233778 -0.000361937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320218 RMS 0.000409183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002062409 RMS 0.000541252 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -1.84D-05 DEPred=-1.41D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 4.87D-02 DXNew= 3.8869D+00 1.4595D-01 Trust test= 1.31D+00 RLast= 4.87D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00151 0.00416 0.01170 0.01918 0.02123 Eigenvalues --- 0.03187 0.03363 0.03449 0.04014 0.04645 Eigenvalues --- 0.04875 0.05129 0.05837 0.09269 0.10760 Eigenvalues --- 0.13074 0.14051 0.15727 0.15881 0.16009 Eigenvalues --- 0.16013 0.16088 0.16368 0.21178 0.21649 Eigenvalues --- 0.23291 0.25307 0.28721 0.32291 0.34893 Eigenvalues --- 0.35470 0.35585 0.36391 0.36532 0.36613 Eigenvalues --- 0.36798 0.36819 0.37203 0.39006 0.59147 Eigenvalues --- 0.63079 1.06620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.44374908D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.84906 -1.61824 -0.32040 -0.01863 0.10820 Iteration 1 RMS(Cart)= 0.01477276 RMS(Int)= 0.00014296 Iteration 2 RMS(Cart)= 0.00025016 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02805 0.00002 -0.00003 0.00005 0.00001 2.02806 R2 2.03084 0.00030 -0.00012 -0.00003 -0.00015 2.03069 R3 2.48767 0.00014 -0.00005 0.00001 -0.00004 2.48763 R4 2.86357 -0.00111 0.00213 -0.00015 0.00198 2.86555 R5 2.03445 0.00017 -0.00037 -0.00005 -0.00042 2.03403 R6 2.91708 -0.00087 0.00166 -0.00025 0.00141 2.91849 R7 2.05558 -0.00006 -0.00059 0.00022 -0.00037 2.05521 R8 2.04987 -0.00036 0.00147 -0.00055 0.00092 2.05079 R9 2.86165 -0.00078 0.00225 -0.00028 0.00197 2.86362 R10 2.05530 0.00055 -0.00167 0.00025 -0.00142 2.05388 R11 2.05442 -0.00025 -0.00012 0.00006 -0.00005 2.05437 R12 2.03540 0.00007 -0.00014 0.00010 -0.00004 2.03536 R13 2.48617 0.00087 -0.00057 0.00001 -0.00055 2.48561 R14 2.02912 -0.00005 0.00013 -0.00002 0.00010 2.02922 R15 2.02365 0.00022 -0.00004 -0.00001 -0.00005 2.02360 A1 2.02974 0.00006 -0.00022 -0.00001 -0.00024 2.02951 A2 2.12540 -0.00009 0.00023 0.00026 0.00049 2.12589 A3 2.12804 0.00004 0.00001 -0.00027 -0.00026 2.12778 A4 2.18226 -0.00082 -0.00024 -0.00006 -0.00030 2.18196 A5 2.08643 0.00039 0.00128 -0.00012 0.00116 2.08759 A6 2.01394 0.00044 -0.00089 0.00013 -0.00075 2.01318 A7 1.99001 -0.00206 -0.00142 -0.00063 -0.00204 1.98797 A8 1.88420 0.00061 -0.00017 0.00080 0.00063 1.88483 A9 1.92629 0.00038 -0.00025 -0.00011 -0.00036 1.92594 A10 1.87293 0.00069 0.00072 0.00043 0.00115 1.87408 A11 1.91406 0.00083 -0.00013 -0.00029 -0.00042 1.91364 A12 1.87168 -0.00037 0.00146 -0.00015 0.00131 1.87299 A13 2.03086 -0.00175 -0.00172 0.00013 -0.00159 2.02926 A14 1.90039 0.00037 -0.00167 0.00013 -0.00156 1.89883 A15 1.89021 0.00086 0.00105 0.00044 0.00149 1.89170 A16 1.89501 0.00075 -0.00191 0.00037 -0.00155 1.89347 A17 1.88442 0.00029 0.00108 -0.00071 0.00037 1.88479 A18 1.85525 -0.00044 0.00376 -0.00041 0.00335 1.85861 A19 1.99189 0.00002 -0.00081 0.00012 -0.00069 1.99120 A20 2.21937 -0.00090 0.00013 -0.00010 0.00003 2.21940 A21 2.07191 0.00088 0.00064 -0.00003 0.00061 2.07251 A22 2.11109 0.00014 -0.00050 0.00012 -0.00038 2.11071 A23 2.13909 -0.00002 0.00012 0.00003 0.00015 2.13924 A24 2.03285 -0.00012 0.00037 -0.00015 0.00022 2.03306 D1 3.10495 -0.00002 0.00668 -0.00343 0.00325 3.10820 D2 0.00090 -0.00015 0.00167 -0.00198 -0.00032 0.00058 D3 -0.03267 -0.00023 0.00227 0.00013 0.00241 -0.03026 D4 -3.13672 -0.00036 -0.00274 0.00159 -0.00116 -3.13787 D5 2.57630 -0.00046 0.00014 -0.00546 -0.00532 2.57099 D6 -1.62758 -0.00044 0.00005 -0.00475 -0.00470 -1.63228 D7 0.41294 -0.00032 0.00157 -0.00453 -0.00296 0.40998 D8 -0.60144 -0.00032 0.00502 -0.00686 -0.00185 -0.60329 D9 1.47785 -0.00031 0.00493 -0.00616 -0.00123 1.47662 D10 -2.76481 -0.00019 0.00645 -0.00593 0.00051 -2.76430 D11 -1.22952 0.00000 0.00937 0.00096 0.01033 -1.21919 D12 0.91798 0.00003 0.00420 0.00164 0.00585 0.92383 D13 2.92834 0.00016 0.00832 0.00146 0.00979 2.93813 D14 2.96799 0.00002 0.00996 0.00004 0.01000 2.97799 D15 -1.16769 0.00004 0.00479 0.00073 0.00552 -1.16217 D16 0.84266 0.00017 0.00890 0.00055 0.00945 0.85212 D17 0.94042 -0.00036 0.00790 0.00013 0.00803 0.94845 D18 3.08793 -0.00034 0.00273 0.00082 0.00355 3.09148 D19 -1.18490 -0.00021 0.00685 0.00064 0.00749 -1.17742 D20 -3.01032 -0.00044 -0.01959 -0.00887 -0.02846 -3.03877 D21 0.12510 -0.00047 -0.02576 -0.00961 -0.03537 0.08973 D22 1.12257 -0.00027 -0.01455 -0.00943 -0.02399 1.09859 D23 -2.02520 -0.00030 -0.02073 -0.01017 -0.03090 -2.05609 D24 -0.88194 -0.00029 -0.01854 -0.00878 -0.02732 -0.90925 D25 2.25348 -0.00031 -0.02472 -0.00951 -0.03423 2.21925 D26 -3.13268 -0.00006 0.00474 0.00038 0.00513 -3.12756 D27 0.02843 -0.00036 0.00582 0.00031 0.00614 0.03456 D28 0.00248 -0.00009 -0.00168 -0.00039 -0.00207 0.00041 D29 -3.11960 -0.00039 -0.00060 -0.00046 -0.00106 -3.12066 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.065178 0.001800 NO RMS Displacement 0.014734 0.001200 NO Predicted change in Energy=-2.746869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592112 -0.714486 0.119318 2 1 0 -3.653013 -0.576389 0.034546 3 1 0 -2.100872 -1.158103 -0.727231 4 6 0 -1.931020 -0.362784 1.201983 5 6 0 -0.443035 -0.561621 1.415971 6 1 0 -2.461091 0.075545 2.029901 7 6 0 0.218213 0.538670 2.274616 8 1 0 -0.301587 -1.507140 1.934431 9 1 0 0.068697 -0.636704 0.461916 10 6 0 0.333867 1.908343 1.636694 11 1 0 -0.335586 0.637265 3.204595 12 1 0 1.218195 0.208433 2.544469 13 1 0 0.887887 2.621363 2.223835 14 6 0 -0.148700 2.286108 0.472858 15 1 0 0.004111 3.285104 0.109890 16 1 0 -0.723942 1.633780 -0.151855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073204 0.000000 3 H 1.074597 1.824236 0.000000 4 C 1.316397 2.091362 2.093621 0.000000 5 C 2.514599 3.494640 2.774442 1.516386 0.000000 6 H 2.071628 2.413947 3.041944 1.076362 2.203507 7 C 3.756812 4.609518 4.155512 2.565612 1.544397 8 H 3.028109 3.963322 3.231671 2.121576 1.087573 9 H 2.683902 3.746653 2.528430 2.149791 1.085231 10 C 4.212246 4.963465 4.573750 3.236774 2.598657 11 H 4.054390 4.746313 4.668923 2.748811 2.155934 12 H 4.609943 5.535732 4.856711 3.470751 2.150855 13 H 5.259969 5.969789 5.650295 4.230313 3.543358 14 C 3.885720 4.546012 4.136881 3.274893 3.014243 15 H 4.768352 5.318963 4.987366 4.271356 4.086940 16 H 3.012963 3.674106 3.165692 2.697441 2.712337 6 7 8 9 10 6 H 0.000000 7 C 2.730026 0.000000 8 H 2.679079 2.138049 0.000000 9 H 3.060344 2.165580 1.750163 0.000000 10 C 3.365346 1.515363 3.486828 2.815613 0.000000 11 H 2.492631 1.086865 2.492578 3.051021 2.126528 12 H 3.717470 1.087125 2.371723 2.524406 2.120327 13 H 4.211229 2.188298 4.306174 3.793472 1.077066 14 C 3.557827 2.536631 4.067961 2.930906 1.315329 15 H 4.479390 3.503537 5.136925 3.938105 2.082148 16 H 3.194659 2.823948 3.794253 2.481952 2.096009 11 12 13 14 15 11 H 0.000000 12 H 1.741809 0.000000 13 H 2.528916 2.456448 0.000000 14 C 3.196248 3.236774 2.062239 0.000000 15 H 4.087009 4.106955 2.385451 1.073820 0.000000 16 H 3.522729 3.615753 3.035987 1.070842 1.823580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359459 -0.646117 0.007598 2 1 0 -3.012785 -1.162421 -0.669428 3 1 0 -2.542091 -0.799857 1.055342 4 6 0 -1.390805 0.134544 -0.422726 5 6 0 -0.453751 0.929074 0.466137 6 1 0 -1.243110 0.264767 -1.480925 7 6 0 0.969289 1.091370 -0.111597 8 1 0 -0.870703 1.926185 0.587521 9 1 0 -0.398005 0.480024 1.452532 10 6 0 1.821497 -0.160827 -0.157064 11 1 0 0.894679 1.494221 -1.118285 12 1 0 1.496843 1.835255 0.480150 13 1 0 2.837394 0.010010 -0.471450 14 6 0 1.452649 -1.384662 0.153211 15 1 0 2.147150 -2.201681 0.096321 16 1 0 0.454111 -1.626789 0.454871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8712991 2.3314056 1.8342584 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 220.4676042330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688897317 A.U. after 10 cycles Convg = 0.4544D-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 0.000308330 0.000130627 -0.000183779 2 1 -0.000041148 -0.000096301 0.000174423 3 1 0.000224333 0.000152490 -0.000415738 4 6 0.001468633 0.000709751 0.001160593 5 6 -0.000001923 0.000555691 -0.001152445 6 1 -0.000300951 -0.000084309 0.000239420 7 6 -0.001413192 0.000592131 -0.001804144 8 1 0.000217050 0.000027650 -0.000020523 9 1 -0.000714144 -0.000579604 0.000478720 10 6 0.001041651 -0.001125153 0.000681545 11 1 0.000247550 -0.000179593 0.001321417 12 1 -0.000295567 0.000197116 0.000242430 13 1 -0.000178451 -0.000113874 0.000469997 14 6 -0.000570003 0.000071548 -0.000742831 15 1 -0.000233020 -0.000093310 -0.000073582 16 1 0.000240852 -0.000164859 -0.000375503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804144 RMS 0.000633141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001931502 RMS 0.000577254 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -5.18D-05 DEPred=-2.75D-05 R= 1.88D+00 SS= 1.41D+00 RLast= 7.93D-02 DXNew= 3.8869D+00 2.3802D-01 Trust test= 1.88D+00 RLast= 7.93D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00163 0.00384 0.00713 0.01903 0.02193 Eigenvalues --- 0.03189 0.03367 0.03452 0.03928 0.04576 Eigenvalues --- 0.04925 0.05239 0.06374 0.09223 0.10704 Eigenvalues --- 0.13008 0.13930 0.15724 0.15890 0.16010 Eigenvalues --- 0.16014 0.16110 0.16384 0.21145 0.21351 Eigenvalues --- 0.22993 0.25759 0.28457 0.32423 0.34589 Eigenvalues --- 0.35479 0.35601 0.36373 0.36539 0.36617 Eigenvalues --- 0.36797 0.36815 0.37326 0.38943 0.57800 Eigenvalues --- 0.63026 1.02526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.99141401D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.45591 -5.58880 -2.76652 3.22474 0.67467 Iteration 1 RMS(Cart)= 0.05307371 RMS(Int)= 0.00128357 Iteration 2 RMS(Cart)= 0.00177466 RMS(Int)= 0.00002241 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02806 0.00001 0.00054 -0.00050 0.00004 2.02811 R2 2.03069 0.00037 0.00010 0.00030 0.00040 2.03110 R3 2.48763 0.00005 -0.00002 0.00005 0.00002 2.48765 R4 2.86555 -0.00166 -0.00141 -0.00073 -0.00214 2.86342 R5 2.03403 0.00030 -0.00020 0.00023 0.00003 2.03406 R6 2.91849 -0.00123 0.00018 -0.00012 0.00006 2.91855 R7 2.05521 -0.00001 -0.00087 0.00054 -0.00032 2.05489 R8 2.05079 -0.00072 0.00085 -0.00081 0.00004 2.05083 R9 2.86362 -0.00125 0.00109 -0.00122 -0.00013 2.86349 R10 2.05388 0.00099 0.00010 0.00007 0.00017 2.05404 R11 2.05437 -0.00027 -0.00107 0.00115 0.00008 2.05445 R12 2.03536 0.00009 -0.00032 0.00033 0.00001 2.03537 R13 2.48561 0.00121 0.00019 -0.00011 0.00008 2.48569 R14 2.02922 -0.00010 0.00001 -0.00008 -0.00007 2.02916 R15 2.02360 0.00019 -0.00036 0.00024 -0.00012 2.02348 A1 2.02951 0.00009 -0.00025 0.00022 -0.00004 2.02947 A2 2.12589 -0.00016 0.00015 0.00016 0.00031 2.12620 A3 2.12778 0.00007 0.00009 -0.00036 -0.00027 2.12751 A4 2.18196 -0.00080 -0.00301 0.00224 -0.00074 2.18122 A5 2.08759 0.00027 0.00298 -0.00170 0.00130 2.08889 A6 2.01318 0.00053 -0.00007 -0.00045 -0.00049 2.01269 A7 1.98797 -0.00193 -0.00710 0.00184 -0.00525 1.98272 A8 1.88483 0.00064 0.00158 -0.00062 0.00095 1.88578 A9 1.92594 0.00031 -0.00159 0.00192 0.00037 1.92631 A10 1.87408 0.00055 0.00085 -0.00059 0.00025 1.87433 A11 1.91364 0.00094 0.00535 -0.00085 0.00451 1.91815 A12 1.87299 -0.00043 0.00133 -0.00200 -0.00069 1.87230 A13 2.02926 -0.00145 -0.00129 0.00115 -0.00010 2.02917 A14 1.89883 0.00043 -0.00016 0.00003 -0.00007 1.89877 A15 1.89170 0.00070 0.00124 0.00054 0.00176 1.89347 A16 1.89347 0.00073 0.00019 0.00007 0.00033 1.89380 A17 1.88479 0.00020 -0.00062 -0.00017 -0.00080 1.88399 A18 1.85861 -0.00056 0.00066 -0.00191 -0.00126 1.85735 A19 1.99120 0.00000 -0.00303 0.00120 -0.00176 1.98944 A20 2.21940 -0.00078 -0.00127 0.00085 -0.00035 2.21905 A21 2.07251 0.00078 0.00404 -0.00205 0.00206 2.07457 A22 2.11071 0.00020 0.00141 -0.00081 0.00060 2.11131 A23 2.13924 0.00002 0.00016 0.00044 0.00059 2.13983 A24 2.03306 -0.00021 -0.00155 0.00030 -0.00125 2.03181 D1 3.10820 -0.00012 -0.00062 0.00493 0.00430 3.11250 D2 0.00058 -0.00016 0.00004 0.00141 0.00146 0.00204 D3 -0.03026 -0.00027 -0.00099 0.00058 -0.00042 -0.03067 D4 -3.13787 -0.00031 -0.00033 -0.00294 -0.00326 -3.14114 D5 2.57099 -0.00030 -0.05887 -0.01902 -0.07789 2.49310 D6 -1.63228 -0.00037 -0.06112 -0.01905 -0.08017 -1.71245 D7 0.40998 -0.00035 -0.05948 -0.02076 -0.08024 0.32974 D8 -0.60329 -0.00026 -0.05947 -0.01566 -0.07512 -0.67841 D9 1.47662 -0.00033 -0.06172 -0.01569 -0.07740 1.39922 D10 -2.76430 -0.00031 -0.06008 -0.01740 -0.07748 -2.84178 D11 -1.21919 -0.00012 0.00404 0.00145 0.00551 -1.21368 D12 0.92383 0.00014 0.00343 0.00240 0.00582 0.92966 D13 2.93813 0.00008 0.00479 0.00045 0.00524 2.94337 D14 2.97799 -0.00011 0.00582 0.00151 0.00735 2.98534 D15 -1.16217 0.00014 0.00521 0.00246 0.00766 -1.15452 D16 0.85212 0.00008 0.00657 0.00051 0.00708 0.85920 D17 0.94845 -0.00040 0.00100 0.00466 0.00565 0.95411 D18 3.09148 -0.00014 0.00039 0.00561 0.00597 3.09744 D19 -1.17742 -0.00020 0.00175 0.00365 0.00538 -1.17203 D20 -3.03877 -0.00032 -0.05940 -0.00204 -0.06146 -3.10023 D21 0.08973 -0.00021 -0.06312 -0.00231 -0.06544 0.02429 D22 1.09859 -0.00042 -0.05861 -0.00296 -0.06156 1.03702 D23 -2.05609 -0.00031 -0.06233 -0.00323 -0.06554 -2.12163 D24 -0.90925 -0.00025 -0.05916 -0.00067 -0.05984 -0.96909 D25 2.21925 -0.00014 -0.06287 -0.00094 -0.06382 2.15543 D26 -3.12756 -0.00017 0.00352 -0.00117 0.00236 -3.12520 D27 0.03456 -0.00042 0.00232 0.00322 0.00554 0.04011 D28 0.00041 -0.00006 -0.00038 -0.00143 -0.00182 -0.00141 D29 -3.12066 -0.00031 -0.00159 0.00296 0.00137 -3.11929 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.225791 0.001800 NO RMS Displacement 0.053091 0.001200 NO Predicted change in Energy=-2.770045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587513 -0.665723 0.123815 2 1 0 -3.650112 -0.535658 0.047758 3 1 0 -2.089771 -1.038619 -0.752779 4 6 0 -1.930871 -0.382413 1.229024 5 6 0 -0.440594 -0.572085 1.426767 6 1 0 -2.465417 -0.011213 2.086380 7 6 0 0.217085 0.539003 2.274235 8 1 0 -0.287201 -1.513260 1.949359 9 1 0 0.060766 -0.650683 0.467480 10 6 0 0.307013 1.908179 1.631280 11 1 0 -0.326181 0.632753 3.211006 12 1 0 1.224746 0.223913 2.533599 13 1 0 0.807439 2.644539 2.237437 14 6 0 -0.135668 2.258290 0.443146 15 1 0 -0.005100 3.259538 0.077818 16 1 0 -0.658610 1.580823 -0.200388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073227 0.000000 3 H 1.074810 1.824415 0.000000 4 C 1.316408 2.091570 2.093656 0.000000 5 C 2.513108 3.493422 2.772699 1.515256 0.000000 6 H 2.072426 2.415476 3.042613 1.076378 2.202175 7 C 3.733824 4.589913 4.119865 2.560310 1.544429 8 H 3.056529 3.985092 3.282696 2.121167 1.087402 9 H 2.670527 3.736310 2.502865 2.149077 1.085252 10 C 4.156405 4.913117 4.484633 3.227499 2.598548 11 H 4.041090 4.734959 4.649228 2.744784 2.155976 12 H 4.596937 5.524544 4.835317 3.468063 2.152219 13 H 5.191429 5.897297 5.558855 4.204483 3.544212 14 C 3.829278 4.507083 4.014769 3.288415 3.011895 15 H 4.698792 5.262179 4.848701 4.277578 4.085419 16 H 2.978715 3.672894 3.035595 2.741562 2.707430 6 7 8 9 10 6 H 0.000000 7 C 2.744785 0.000000 8 H 2.649443 2.138137 0.000000 9 H 3.067794 2.168906 1.749596 0.000000 10 C 3.402580 1.515296 3.487192 2.821851 0.000000 11 H 2.501161 1.086953 2.489707 3.053501 2.126777 12 H 3.724593 1.087167 2.375940 2.527571 2.119709 13 H 4.217514 2.187042 4.309120 3.814283 1.077070 14 C 3.643980 2.536389 4.064017 2.915699 1.315373 15 H 4.559089 3.503559 5.134379 3.930140 2.082505 16 H 3.320909 2.824180 3.785856 2.437862 2.096330 11 12 13 14 15 11 H 0.000000 12 H 1.741093 0.000000 13 H 2.506036 2.474123 0.000000 14 C 3.215542 3.218603 2.063521 0.000000 15 H 4.101214 4.093702 2.387969 1.073783 0.000000 16 H 3.556255 3.586491 3.037068 1.070778 1.822789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319868 -0.675393 -0.006428 2 1 0 -2.981665 -1.170352 -0.691159 3 1 0 -2.449763 -0.909793 1.034437 4 6 0 -1.399394 0.170253 -0.419393 5 6 0 -0.453477 0.934271 0.484775 6 1 0 -1.300783 0.379341 -1.470653 7 6 0 0.967355 1.092925 -0.099453 8 1 0 -0.858765 1.932890 0.629502 9 1 0 -0.401016 0.463156 1.461028 10 6 0 1.801690 -0.169055 -0.185556 11 1 0 0.890757 1.524416 -1.094146 12 1 0 1.510987 1.813156 0.506900 13 1 0 2.798862 -0.009969 -0.560281 14 6 0 1.439318 -1.385757 0.158724 15 1 0 2.120192 -2.211230 0.069205 16 1 0 0.457449 -1.615083 0.519153 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7663105 2.3717246 1.8544222 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 220.7123073043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689092123 A.U. after 11 cycles Convg = 0.3119D-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 0.000111780 0.000285669 -0.000045822 2 1 -0.000039720 -0.000189597 0.000162611 3 1 0.000109935 0.000012425 -0.000177973 4 6 0.001529603 0.000367195 0.000318037 5 6 -0.000231123 0.000679722 -0.000845820 6 1 -0.000266988 -0.000095390 0.000214102 7 6 -0.001253398 0.000635016 -0.001714636 8 1 0.000251421 -0.000125087 0.000026174 9 1 -0.000609109 -0.000350703 0.000625358 10 6 0.000921420 -0.001275853 0.000718948 11 1 0.000151203 -0.000137423 0.001016274 12 1 -0.000139733 0.000065086 0.000259736 13 1 -0.000102870 0.000019270 0.000193241 14 6 -0.000609086 0.000243465 -0.000443500 15 1 -0.000078171 -0.000096667 -0.000087192 16 1 0.000254837 -0.000037129 -0.000219540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714636 RMS 0.000558793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001434651 RMS 0.000369525 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -1.95D-04 DEPred=-2.77D-04 R= 7.03D-01 SS= 1.41D+00 RLast= 2.47D-01 DXNew= 3.8869D+00 7.4012D-01 Trust test= 7.03D-01 RLast= 2.47D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00187 0.00209 0.00519 0.01940 0.02219 Eigenvalues --- 0.03188 0.03364 0.03433 0.03955 0.04494 Eigenvalues --- 0.04973 0.05323 0.07108 0.09150 0.10671 Eigenvalues --- 0.13156 0.13777 0.15716 0.15969 0.16010 Eigenvalues --- 0.16031 0.16164 0.16388 0.21079 0.21322 Eigenvalues --- 0.22788 0.26692 0.29534 0.32965 0.34210 Eigenvalues --- 0.35485 0.35649 0.36354 0.36554 0.36629 Eigenvalues --- 0.36796 0.36814 0.37648 0.39393 0.52459 Eigenvalues --- 0.62950 0.73034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.73169530D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79291 -0.25846 -2.51375 1.80040 0.17891 Iteration 1 RMS(Cart)= 0.04592745 RMS(Int)= 0.00107845 Iteration 2 RMS(Cart)= 0.00143484 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02811 0.00000 0.00009 -0.00008 0.00001 2.02812 R2 2.03110 0.00019 0.00041 -0.00004 0.00037 2.03146 R3 2.48765 -0.00006 -0.00005 -0.00001 -0.00006 2.48759 R4 2.86342 -0.00143 -0.00347 -0.00204 -0.00551 2.85791 R5 2.03406 0.00027 0.00039 0.00021 0.00061 2.03467 R6 2.91855 -0.00094 -0.00004 -0.00190 -0.00194 2.91661 R7 2.05489 0.00016 0.00002 0.00059 0.00061 2.05551 R8 2.05083 -0.00081 -0.00079 -0.00114 -0.00193 2.04890 R9 2.86349 -0.00108 -0.00150 -0.00154 -0.00303 2.86046 R10 2.05404 0.00079 0.00144 0.00009 0.00153 2.05557 R11 2.05445 -0.00009 -0.00033 0.00090 0.00057 2.05502 R12 2.03537 0.00007 0.00001 0.00012 0.00013 2.03550 R13 2.48569 0.00085 0.00060 0.00006 0.00065 2.48635 R14 2.02916 -0.00007 -0.00018 0.00001 -0.00017 2.02899 R15 2.02348 0.00003 -0.00007 -0.00011 -0.00018 2.02330 A1 2.02947 0.00007 0.00015 0.00008 0.00023 2.02970 A2 2.12620 -0.00012 -0.00021 0.00018 -0.00003 2.12618 A3 2.12751 0.00005 0.00004 -0.00025 -0.00021 2.12730 A4 2.18122 -0.00022 0.00009 0.00089 0.00099 2.18221 A5 2.08889 -0.00001 0.00006 -0.00041 -0.00034 2.08855 A6 2.01269 0.00023 -0.00023 -0.00052 -0.00075 2.01194 A7 1.98272 -0.00093 -0.00351 -0.00074 -0.00425 1.97847 A8 1.88578 0.00036 0.00123 -0.00010 0.00112 1.88690 A9 1.92631 0.00011 0.00020 -0.00007 0.00015 1.92646 A10 1.87433 0.00018 -0.00053 0.00006 -0.00047 1.87386 A11 1.91815 0.00056 0.00392 0.00126 0.00519 1.92334 A12 1.87230 -0.00026 -0.00131 -0.00043 -0.00174 1.87056 A13 2.02917 -0.00046 0.00174 -0.00061 0.00113 2.03029 A14 1.89877 0.00019 0.00067 0.00040 0.00108 1.89984 A15 1.89347 0.00025 0.00098 -0.00010 0.00088 1.89435 A16 1.89380 0.00036 0.00095 0.00076 0.00172 1.89552 A17 1.88399 -0.00001 -0.00112 0.00024 -0.00088 1.88311 A18 1.85735 -0.00035 -0.00380 -0.00073 -0.00453 1.85282 A19 1.98944 0.00001 -0.00066 0.00009 -0.00056 1.98889 A20 2.21905 -0.00023 -0.00106 0.00095 -0.00009 2.21896 A21 2.07457 0.00023 0.00168 -0.00107 0.00063 2.07520 A22 2.11131 0.00011 0.00124 -0.00031 0.00092 2.11224 A23 2.13983 0.00005 0.00021 0.00043 0.00063 2.14046 A24 2.03181 -0.00016 -0.00148 0.00005 -0.00144 2.03037 D1 3.11250 -0.00025 -0.00225 -0.00232 -0.00458 3.10792 D2 0.00204 -0.00016 0.00017 -0.00075 -0.00057 0.00146 D3 -0.03067 -0.00012 -0.00162 0.00030 -0.00133 -0.03200 D4 -3.14114 -0.00003 0.00081 0.00187 0.00268 -3.13846 D5 2.49310 -0.00002 -0.07565 0.00789 -0.06777 2.42533 D6 -1.71245 -0.00011 -0.07765 0.00744 -0.07021 -1.78266 D7 0.32974 -0.00016 -0.07839 0.00683 -0.07157 0.25817 D8 -0.67841 -0.00011 -0.07800 0.00638 -0.07161 -0.75002 D9 1.39922 -0.00020 -0.07999 0.00593 -0.07405 1.32517 D10 -2.84178 -0.00025 -0.08073 0.00532 -0.07541 -2.91718 D11 -1.21368 -0.00017 -0.00997 0.00120 -0.00875 -1.22243 D12 0.92966 0.00014 -0.00687 0.00209 -0.00478 0.92488 D13 2.94337 -0.00004 -0.01048 0.00139 -0.00909 2.93428 D14 2.98534 -0.00018 -0.00900 0.00174 -0.00726 2.97807 D15 -1.15452 0.00013 -0.00590 0.00262 -0.00328 -1.15780 D16 0.85920 -0.00005 -0.00951 0.00192 -0.00759 0.85160 D17 0.95411 -0.00027 -0.00922 0.00154 -0.00768 0.94643 D18 3.09744 0.00004 -0.00612 0.00243 -0.00370 3.09374 D19 -1.17203 -0.00014 -0.00973 0.00173 -0.00801 -1.18005 D20 -3.10023 -0.00010 -0.03395 -0.00696 -0.04091 -3.14114 D21 0.02429 0.00000 -0.03210 -0.00989 -0.04199 -0.01770 D22 1.03702 -0.00032 -0.03689 -0.00766 -0.04454 0.99248 D23 -2.12163 -0.00022 -0.03504 -0.01058 -0.04562 -2.16726 D24 -0.96909 -0.00009 -0.03235 -0.00732 -0.03966 -1.00876 D25 2.15543 0.00001 -0.03049 -0.01024 -0.04074 2.11469 D26 -3.12520 -0.00006 -0.00315 0.00773 0.00457 -3.12062 D27 0.04011 -0.00033 -0.00132 -0.00079 -0.00212 0.03799 D28 -0.00141 0.00004 -0.00126 0.00469 0.00344 0.00203 D29 -3.11929 -0.00023 0.00057 -0.00383 -0.00325 -3.12254 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.206106 0.001800 NO RMS Displacement 0.046042 0.001200 NO Predicted change in Energy=-3.886689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585733 -0.625457 0.130978 2 1 0 -3.651260 -0.513931 0.067397 3 1 0 -2.084171 -0.929553 -0.769907 4 6 0 -1.930253 -0.403788 1.250822 5 6 0 -0.439104 -0.578283 1.433017 6 1 0 -2.469139 -0.103185 2.133160 7 6 0 0.210006 0.542148 2.272884 8 1 0 -0.269969 -1.516296 1.957111 9 1 0 0.052333 -0.656615 0.469736 10 6 0 0.287756 1.907786 1.624618 11 1 0 -0.329634 0.634397 3.212831 12 1 0 1.221064 0.237692 2.532994 13 1 0 0.747501 2.660094 2.243402 14 6 0 -0.120289 2.238866 0.418384 15 1 0 0.000837 3.239529 0.048489 16 1 0 -0.599934 1.543980 -0.239978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073233 0.000000 3 H 1.075004 1.824716 0.000000 4 C 1.316374 2.091528 2.093672 0.000000 5 C 2.511085 3.490989 2.771733 1.512339 0.000000 6 H 2.072461 2.415264 3.042841 1.076699 2.199310 7 C 3.710421 4.570432 4.085061 2.553452 1.543401 8 H 3.080766 4.001110 3.327494 2.119684 1.087727 9 H 2.659910 3.728114 2.485127 2.145848 1.084230 10 C 4.111596 4.879088 4.405709 3.225316 2.597224 11 H 4.021820 4.716525 4.624558 2.736657 2.156459 12 H 4.583275 5.512136 4.816242 3.462118 2.152190 13 H 5.134942 5.844530 5.475761 4.188431 3.542858 14 C 3.790166 4.490973 3.912511 3.309462 3.011221 15 H 4.651372 5.237044 4.732681 4.295168 4.084868 16 H 2.964366 3.693246 2.932942 2.790347 2.707172 6 7 8 9 10 6 H 0.000000 7 C 2.759311 0.000000 8 H 2.619967 2.137120 0.000000 9 H 3.071007 2.170999 1.747917 0.000000 10 C 3.450086 1.513691 3.485104 2.822292 0.000000 11 H 2.507429 1.087760 2.491159 3.055680 2.127231 12 H 3.727420 1.087468 2.373035 2.534314 2.117882 13 H 4.242009 2.185284 4.308067 3.824881 1.077138 14 C 3.734000 2.535176 4.060951 2.901077 1.315719 15 H 4.649771 3.502506 5.131670 3.919189 2.083277 16 H 3.440766 2.823853 3.781715 2.402450 2.096918 11 12 13 14 15 11 H 0.000000 12 H 1.739027 0.000000 13 H 2.490675 2.485187 0.000000 14 C 3.229100 3.205542 2.064264 0.000000 15 H 4.112054 4.083226 2.389748 1.073694 0.000000 16 H 3.580824 3.565360 3.037840 1.070685 1.821819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285237 -0.705654 -0.020563 2 1 0 -2.961219 -1.173578 -0.710435 3 1 0 -2.362550 -1.015241 1.005990 4 6 0 -1.411439 0.198485 -0.410244 5 6 0 -0.455541 0.932390 0.503438 6 1 0 -1.366775 0.484175 -1.447388 7 6 0 0.958702 1.094018 -0.093118 8 1 0 -0.851422 1.930834 0.675302 9 1 0 -0.401082 0.439242 1.467488 10 6 0 1.786677 -0.167845 -0.208961 11 1 0 0.874780 1.545766 -1.079070 12 1 0 1.512917 1.802376 0.518161 13 1 0 2.765999 -0.011288 -0.629255 14 6 0 1.439689 -1.382230 0.159800 15 1 0 2.116046 -2.208700 0.048859 16 1 0 0.476199 -1.608563 0.568243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6956732 2.4008126 1.8691326 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 220.9247606141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689158143 A.U. after 11 cycles Convg = 0.3875D-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 -0.000020901 -0.000035996 0.000130134 2 1 0.000012093 0.000044218 0.000017208 3 1 0.000001166 0.000009806 -0.000044211 4 6 0.000264457 -0.000139837 -0.000029963 5 6 -0.000095660 0.000171078 -0.000103634 6 1 -0.000109867 0.000068936 0.000010843 7 6 -0.000356526 0.000237989 -0.000362108 8 1 0.000078605 -0.000025060 -0.000072365 9 1 -0.000023303 -0.000051066 0.000153079 10 6 0.000349439 -0.000407041 0.000172121 11 1 0.000029612 -0.000070672 0.000221598 12 1 -0.000031726 0.000037734 0.000055739 13 1 -0.000052780 0.000062466 -0.000014861 14 6 0.000117695 0.000068332 -0.000117139 15 1 -0.000150667 0.000000519 0.000032631 16 1 -0.000011638 0.000028594 -0.000049072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407041 RMS 0.000142691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000220153 RMS 0.000075080 Search for a local minimum. Step number 20 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 14 15 16 17 18 19 20 DE= -6.60D-05 DEPred=-3.89D-05 R= 1.70D+00 SS= 1.41D+00 RLast= 2.06D-01 DXNew= 3.8869D+00 6.1722D-01 Trust test= 1.70D+00 RLast= 2.06D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00180 0.00223 0.00510 0.01935 0.02206 Eigenvalues --- 0.03193 0.03361 0.03495 0.03954 0.04478 Eigenvalues --- 0.04977 0.05351 0.06315 0.09142 0.10685 Eigenvalues --- 0.13055 0.13612 0.15716 0.15994 0.16007 Eigenvalues --- 0.16036 0.16185 0.16275 0.20985 0.21380 Eigenvalues --- 0.22765 0.26338 0.29561 0.32373 0.34030 Eigenvalues --- 0.35459 0.35634 0.36269 0.36541 0.36594 Eigenvalues --- 0.36797 0.36810 0.37353 0.39359 0.41986 Eigenvalues --- 0.62872 0.64526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.98131489D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.77820 0.45462 -0.16609 -0.78323 0.71651 Iteration 1 RMS(Cart)= 0.00284928 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02812 -0.00001 0.00002 -0.00003 -0.00001 2.02810 R2 2.03146 0.00003 0.00005 0.00000 0.00006 2.03152 R3 2.48759 -0.00009 0.00000 -0.00007 -0.00008 2.48751 R4 2.85791 -0.00016 -0.00008 -0.00054 -0.00062 2.85729 R5 2.03467 0.00008 0.00005 0.00015 0.00019 2.03486 R6 2.91661 -0.00011 0.00029 -0.00088 -0.00059 2.91601 R7 2.05551 0.00000 -0.00008 0.00018 0.00010 2.05561 R8 2.04890 -0.00014 0.00006 -0.00035 -0.00029 2.04861 R9 2.86046 -0.00022 -0.00005 -0.00090 -0.00095 2.85951 R10 2.05557 0.00017 0.00030 0.00017 0.00047 2.05604 R11 2.05502 -0.00003 -0.00023 0.00032 0.00008 2.05510 R12 2.03550 0.00001 -0.00002 0.00006 0.00004 2.03553 R13 2.48635 0.00016 0.00011 0.00008 0.00018 2.48653 R14 2.02899 -0.00003 -0.00003 -0.00004 -0.00008 2.02891 R15 2.02330 0.00002 0.00003 0.00008 0.00011 2.02341 A1 2.02970 0.00001 0.00002 -0.00001 0.00001 2.02971 A2 2.12618 -0.00005 -0.00014 -0.00006 -0.00019 2.12599 A3 2.12730 0.00005 0.00010 0.00007 0.00018 2.12748 A4 2.18221 0.00010 -0.00008 0.00061 0.00053 2.18274 A5 2.08855 -0.00014 -0.00010 -0.00065 -0.00075 2.08781 A6 2.01194 0.00004 0.00016 0.00009 0.00025 2.01219 A7 1.97847 -0.00008 0.00023 -0.00054 -0.00031 1.97816 A8 1.88690 0.00003 0.00003 0.00034 0.00037 1.88726 A9 1.92646 0.00007 0.00008 0.00057 0.00065 1.92711 A10 1.87386 0.00001 -0.00024 0.00023 -0.00001 1.87385 A11 1.92334 0.00003 0.00002 0.00011 0.00013 1.92347 A12 1.87056 -0.00006 -0.00016 -0.00073 -0.00089 1.86967 A13 2.03029 0.00011 0.00058 -0.00024 0.00033 2.03063 A14 1.89984 -0.00004 0.00011 0.00021 0.00032 1.90016 A15 1.89435 0.00001 -0.00007 0.00018 0.00011 1.89445 A16 1.89552 0.00006 0.00003 0.00066 0.00069 1.89621 A17 1.88311 -0.00010 -0.00018 -0.00020 -0.00038 1.88273 A18 1.85282 -0.00005 -0.00059 -0.00065 -0.00124 1.85158 A19 1.98889 0.00002 0.00006 0.00033 0.00040 1.98928 A20 2.21896 0.00008 -0.00032 0.00036 0.00005 2.21901 A21 2.07520 -0.00010 0.00026 -0.00068 -0.00041 2.07479 A22 2.11224 0.00001 0.00024 -0.00004 0.00019 2.11243 A23 2.14046 0.00005 -0.00011 0.00027 0.00015 2.14062 A24 2.03037 -0.00006 -0.00015 -0.00023 -0.00038 2.02999 D1 3.10792 0.00005 -0.00028 0.00142 0.00114 3.10906 D2 0.00146 0.00002 0.00016 -0.00038 -0.00021 0.00125 D3 -0.03200 0.00000 -0.00045 0.00080 0.00034 -0.03166 D4 -3.13846 -0.00003 -0.00001 -0.00100 -0.00101 -3.13947 D5 2.42533 0.00002 -0.00684 0.00663 -0.00021 2.42512 D6 -1.78266 0.00000 -0.00697 0.00682 -0.00016 -1.78282 D7 0.25817 -0.00002 -0.00710 0.00645 -0.00066 0.25752 D8 -0.75002 0.00004 -0.00727 0.00835 0.00107 -0.74895 D9 1.32517 0.00003 -0.00741 0.00853 0.00113 1.32629 D10 -2.91718 0.00001 -0.00754 0.00816 0.00063 -2.91656 D11 -1.22243 -0.00010 -0.00285 -0.00013 -0.00297 -1.22540 D12 0.92488 0.00003 -0.00229 0.00074 -0.00155 0.92334 D13 2.93428 -0.00005 -0.00296 0.00017 -0.00279 2.93149 D14 2.97807 -0.00009 -0.00287 -0.00038 -0.00324 2.97483 D15 -1.15780 0.00003 -0.00231 0.00049 -0.00182 -1.15961 D16 0.85160 -0.00005 -0.00298 -0.00008 -0.00306 0.84854 D17 0.94643 -0.00004 -0.00255 0.00031 -0.00224 0.94418 D18 3.09374 0.00008 -0.00199 0.00118 -0.00082 3.09292 D19 -1.18005 0.00000 -0.00267 0.00061 -0.00206 -1.18211 D20 -3.14114 -0.00003 0.00270 -0.00703 -0.00433 3.13772 D21 -0.01770 0.00004 0.00440 -0.00624 -0.00184 -0.01954 D22 0.99248 -0.00010 0.00209 -0.00766 -0.00556 0.98692 D23 -2.16726 -0.00003 0.00380 -0.00687 -0.00307 -2.17033 D24 -1.00876 -0.00002 0.00286 -0.00712 -0.00426 -1.01301 D25 2.11469 0.00005 0.00457 -0.00634 -0.00177 2.11292 D26 -3.12062 -0.00016 -0.00277 -0.00092 -0.00369 -3.12432 D27 0.03799 -0.00004 -0.00082 -0.00042 -0.00124 0.03675 D28 0.00203 -0.00009 -0.00100 -0.00009 -0.00109 0.00094 D29 -3.12254 0.00004 0.00096 0.00041 0.00137 -3.12118 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.013217 0.001800 NO RMS Displacement 0.002849 0.001200 NO Predicted change in Energy=-1.839649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587146 -0.625942 0.132403 2 1 0 -3.652770 -0.514489 0.070454 3 1 0 -2.086741 -0.928544 -0.769663 4 6 0 -1.930309 -0.405068 1.251561 5 6 0 -0.439086 -0.577853 1.432074 6 1 0 -2.468849 -0.105071 2.134441 7 6 0 0.208883 0.542456 2.272407 8 1 0 -0.267858 -1.516231 1.954946 9 1 0 0.052008 -0.655027 0.468699 10 6 0 0.287853 1.907680 1.624588 11 1 0 -0.331017 0.634258 3.212535 12 1 0 1.219677 0.238113 2.533851 13 1 0 0.743031 2.661113 2.245410 14 6 0 -0.116662 2.238612 0.417020 15 1 0 0.001933 3.240087 0.048623 16 1 0 -0.592939 1.543288 -0.243411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073226 0.000000 3 H 1.075033 1.824743 0.000000 4 C 1.316334 2.091377 2.093764 0.000000 5 C 2.511099 3.490815 2.772255 1.512014 0.000000 6 H 2.072066 2.414401 3.042686 1.076801 2.199268 7 C 3.709791 4.569255 4.085086 2.552660 1.543087 8 H 3.081132 4.001552 3.328244 2.119711 1.087781 9 H 2.660653 3.728770 2.486483 2.145911 1.084075 10 C 4.112356 4.879625 4.406280 3.226173 2.596800 11 H 4.020626 4.714481 4.624156 2.735572 2.156602 12 H 4.583170 5.511395 4.817333 3.461266 2.152024 13 H 5.134161 5.842768 5.475757 4.187595 3.542572 14 C 3.793411 4.494856 3.914117 3.312827 3.011107 15 H 4.653657 5.239672 4.733882 4.297415 4.084739 16 H 2.970464 3.700746 2.935701 2.796354 2.707427 6 7 8 9 10 6 H 0.000000 7 C 2.758364 0.000000 8 H 2.620677 2.136880 0.000000 9 H 3.071134 2.170700 1.747260 0.000000 10 C 3.451162 1.513189 3.484410 2.821200 0.000000 11 H 2.505837 1.088007 2.492011 3.055748 2.127481 12 H 3.725926 1.087512 2.371838 2.534956 2.117193 13 H 4.240314 2.185120 4.307722 3.825049 1.077158 14 C 3.738338 2.534835 4.060409 2.899012 1.315816 15 H 4.652471 3.502179 5.131219 3.918020 2.083441 16 H 3.448232 2.823814 3.781416 2.399093 2.097141 11 12 13 14 15 11 H 0.000000 12 H 1.738446 0.000000 13 H 2.489387 2.486226 0.000000 14 C 3.230295 3.204493 2.064120 0.000000 15 H 4.112364 4.083027 2.389626 1.073654 0.000000 16 H 3.583085 3.564021 3.037858 1.070740 1.821615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285629 -0.706635 -0.021888 2 1 0 -2.961357 -1.173096 -0.712989 3 1 0 -2.362192 -1.019590 1.003730 4 6 0 -1.412524 0.199054 -0.409381 5 6 0 -0.455875 0.930440 0.504995 6 1 0 -1.368706 0.486832 -1.446089 7 6 0 0.957148 1.093886 -0.093143 8 1 0 -0.851533 1.928398 0.680497 9 1 0 -0.399961 0.435364 1.467800 10 6 0 1.786711 -0.166217 -0.210214 11 1 0 0.871880 1.547003 -1.078624 12 1 0 1.511366 1.802800 0.517566 13 1 0 2.763772 -0.009116 -0.635585 14 6 0 1.442898 -1.381005 0.160534 15 1 0 2.119000 -2.207050 0.045349 16 1 0 0.481347 -1.608686 0.572924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6984850 2.3988464 1.8687260 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 220.9212877807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160114 A.U. after 9 cycles Convg = 0.2804D-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 0.000012397 -0.000010472 0.000027127 2 1 0.000004696 0.000013489 0.000010530 3 1 -0.000007918 -0.000006947 -0.000017008 4 6 0.000054798 0.000009648 -0.000034160 5 6 -0.000006048 -0.000046722 0.000004275 6 1 -0.000021539 0.000005401 0.000006231 7 6 -0.000035220 0.000077001 0.000006065 8 1 0.000014404 0.000007888 -0.000033956 9 1 -0.000029157 -0.000009783 0.000018148 10 6 0.000027426 -0.000051104 0.000037480 11 1 0.000009482 -0.000008114 0.000007018 12 1 -0.000006862 -0.000015636 0.000010859 13 1 0.000005225 0.000012713 -0.000020724 14 6 -0.000032943 0.000022053 0.000011875 15 1 -0.000003670 -0.000004819 -0.000005870 16 1 0.000014929 0.000005405 -0.000027889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077001 RMS 0.000023921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046517 RMS 0.000016556 Search for a local minimum. Step number 21 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 14 15 16 17 18 19 20 21 DE= -1.97D-06 DEPred=-1.84D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 1.29D-02 DXNew= 3.8869D+00 3.8806D-02 Trust test= 1.07D+00 RLast= 1.29D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 Eigenvalues --- 0.00177 0.00217 0.00534 0.01999 0.02152 Eigenvalues --- 0.03230 0.03343 0.03807 0.04011 0.04393 Eigenvalues --- 0.05011 0.05132 0.05574 0.09209 0.10682 Eigenvalues --- 0.13193 0.13563 0.15572 0.15766 0.16008 Eigenvalues --- 0.16011 0.16096 0.16232 0.20698 0.21375 Eigenvalues --- 0.22750 0.25561 0.28695 0.31604 0.33922 Eigenvalues --- 0.35250 0.35600 0.36112 0.36450 0.36575 Eigenvalues --- 0.36797 0.36800 0.36851 0.38654 0.39350 Eigenvalues --- 0.62650 0.63154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.68869183D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08914 -0.06720 -0.05861 0.05597 -0.01929 Iteration 1 RMS(Cart)= 0.00082882 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02810 0.00000 0.00000 -0.00001 -0.00001 2.02809 R2 2.03152 0.00001 0.00000 0.00004 0.00004 2.03155 R3 2.48751 -0.00002 -0.00001 -0.00002 -0.00003 2.48748 R4 2.85729 -0.00004 -0.00006 -0.00007 -0.00013 2.85717 R5 2.03486 0.00002 0.00002 0.00003 0.00006 2.03492 R6 2.91601 0.00003 -0.00007 0.00016 0.00009 2.91610 R7 2.05561 -0.00002 0.00003 -0.00009 -0.00006 2.05554 R8 2.04861 -0.00003 -0.00005 -0.00002 -0.00007 2.04853 R9 2.85951 -0.00001 -0.00011 0.00004 -0.00007 2.85945 R10 2.05604 0.00000 0.00004 -0.00003 0.00001 2.05604 R11 2.05510 0.00000 0.00002 0.00000 0.00001 2.05511 R12 2.03553 0.00000 0.00001 -0.00001 0.00000 2.03553 R13 2.48653 0.00003 0.00002 0.00004 0.00006 2.48659 R14 2.02891 0.00000 -0.00001 0.00000 -0.00001 2.02890 R15 2.02341 0.00001 0.00001 0.00003 0.00003 2.02344 A1 2.02971 0.00000 0.00000 -0.00001 -0.00001 2.02970 A2 2.12599 -0.00003 -0.00002 -0.00017 -0.00019 2.12580 A3 2.12748 0.00003 0.00002 0.00018 0.00020 2.12768 A4 2.18274 0.00003 0.00009 0.00007 0.00016 2.18289 A5 2.08781 -0.00003 -0.00010 -0.00011 -0.00020 2.08760 A6 2.01219 0.00000 0.00001 0.00004 0.00005 2.01225 A7 1.97816 -0.00005 0.00003 -0.00028 -0.00025 1.97792 A8 1.88726 0.00002 0.00003 0.00019 0.00022 1.88748 A9 1.92711 0.00000 0.00004 -0.00015 -0.00011 1.92700 A10 1.87385 0.00001 0.00000 0.00020 0.00020 1.87405 A11 1.92347 0.00003 -0.00005 0.00016 0.00012 1.92358 A12 1.86967 -0.00002 -0.00007 -0.00010 -0.00017 1.86950 A13 2.03063 0.00000 0.00003 -0.00009 -0.00006 2.03056 A14 1.90016 0.00000 0.00002 0.00002 0.00004 1.90021 A15 1.89445 -0.00001 -0.00001 -0.00008 -0.00009 1.89437 A16 1.89621 0.00000 0.00006 0.00005 0.00011 1.89632 A17 1.88273 0.00001 -0.00002 0.00017 0.00015 1.88288 A18 1.85158 -0.00001 -0.00010 -0.00007 -0.00017 1.85141 A19 1.98928 0.00001 0.00007 0.00007 0.00015 1.98943 A20 2.21901 0.00002 0.00002 0.00006 0.00008 2.21909 A21 2.07479 -0.00003 -0.00009 -0.00014 -0.00022 2.07457 A22 2.11243 0.00000 0.00001 -0.00003 -0.00002 2.11241 A23 2.14062 0.00002 0.00001 0.00015 0.00016 2.14078 A24 2.02999 -0.00002 -0.00002 -0.00011 -0.00013 2.02986 D1 3.10906 0.00001 -0.00009 0.00051 0.00041 3.10948 D2 0.00125 0.00001 -0.00009 0.00032 0.00023 0.00148 D3 -0.03166 0.00000 0.00006 0.00008 0.00015 -0.03151 D4 -3.13947 0.00000 0.00007 -0.00011 -0.00004 -3.13951 D5 2.42512 0.00000 0.00125 0.00025 0.00150 2.42662 D6 -1.78282 0.00001 0.00130 0.00045 0.00175 -1.78107 D7 0.25752 0.00000 0.00126 0.00035 0.00161 0.25913 D8 -0.74895 0.00000 0.00124 0.00043 0.00167 -0.74728 D9 1.32629 0.00001 0.00129 0.00063 0.00192 1.32822 D10 -2.91656 0.00000 0.00125 0.00053 0.00179 -2.91477 D11 -1.22540 0.00001 -0.00046 0.00004 -0.00042 -1.22583 D12 0.92334 0.00001 -0.00034 0.00006 -0.00029 0.92305 D13 2.93149 0.00000 -0.00045 -0.00006 -0.00051 2.93098 D14 2.97483 -0.00001 -0.00052 -0.00016 -0.00069 2.97414 D15 -1.15961 0.00000 -0.00041 -0.00014 -0.00055 -1.16016 D16 0.84854 -0.00001 -0.00052 -0.00026 -0.00077 0.84777 D17 0.94418 -0.00001 -0.00042 -0.00024 -0.00066 0.94352 D18 3.09292 0.00000 -0.00030 -0.00022 -0.00052 3.09240 D19 -1.18211 -0.00001 -0.00041 -0.00034 -0.00075 -1.18285 D20 3.13772 0.00001 0.00042 0.00020 0.00062 3.13834 D21 -0.01954 0.00001 0.00063 0.00021 0.00084 -0.01870 D22 0.98692 0.00000 0.00032 0.00020 0.00052 0.98744 D23 -2.17033 0.00000 0.00053 0.00021 0.00074 -2.16959 D24 -1.01301 0.00000 0.00042 0.00017 0.00058 -1.01243 D25 2.11292 0.00000 0.00063 0.00017 0.00080 2.11372 D26 -3.12432 0.00000 -0.00022 0.00010 -0.00011 -3.12443 D27 0.03675 -0.00002 -0.00024 -0.00050 -0.00074 0.03601 D28 0.00094 0.00000 0.00000 0.00011 0.00012 0.00105 D29 -3.12118 -0.00002 -0.00002 -0.00049 -0.00051 -3.12169 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004103 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-8.939411D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587329 -0.626799 0.132547 2 1 0 -3.652895 -0.514703 0.070879 3 1 0 -2.087466 -0.930716 -0.769401 4 6 0 -1.930115 -0.404828 1.251247 5 6 0 -0.438973 -0.577748 1.431747 6 1 0 -2.468499 -0.103496 2.133804 7 6 0 0.208717 0.542466 2.272507 8 1 0 -0.267573 -1.516352 1.954087 9 1 0 0.052037 -0.654528 0.468343 10 6 0 0.288065 1.907671 1.624777 11 1 0 -0.331503 0.634174 3.212463 12 1 0 1.219325 0.237892 2.534428 13 1 0 0.743536 2.661023 2.245481 14 6 0 -0.116656 2.238967 0.417343 15 1 0 0.002200 3.240467 0.049115 16 1 0 -0.592863 1.543891 -0.243429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073219 0.000000 3 H 1.075053 1.824748 0.000000 4 C 1.316318 2.091247 2.093881 0.000000 5 C 2.511127 3.490735 2.772574 1.511947 0.000000 6 H 2.071955 2.414031 3.042709 1.076831 2.199266 7 C 3.710051 4.569116 4.086064 2.552437 1.543132 8 H 3.080679 4.001272 3.327517 2.119791 1.087748 9 H 2.660786 3.728814 2.487119 2.145744 1.084036 10 C 4.113172 4.879925 4.408138 3.226065 2.596759 11 H 4.020534 4.713928 4.624665 2.735225 2.156677 12 H 4.583376 5.511262 4.818277 3.461013 2.152005 13 H 5.135069 5.843179 5.477652 4.187643 3.542617 14 C 3.794463 4.495300 3.916547 3.312655 3.011111 15 H 4.654929 5.240372 4.736606 4.297341 4.084737 16 H 2.971724 3.701405 2.938394 2.796391 2.707628 6 7 8 9 10 6 H 0.000000 7 C 2.757533 0.000000 8 H 2.621552 2.137048 0.000000 9 H 3.070912 2.170795 1.747092 0.000000 10 C 3.450007 1.513154 3.484410 2.820978 0.000000 11 H 2.504878 1.088011 2.492461 3.055823 2.127535 12 H 3.725197 1.087519 2.371715 2.535287 2.117279 13 H 4.239364 2.185188 4.307867 3.824823 1.077157 14 C 3.736916 2.534880 4.060392 2.898857 1.315847 15 H 4.651062 3.502190 5.131182 3.917808 2.083453 16 H 3.447192 2.824060 3.781531 2.399075 2.097276 11 12 13 14 15 11 H 0.000000 12 H 1.738344 0.000000 13 H 2.489755 2.486248 0.000000 14 C 3.230204 3.204870 2.064013 0.000000 15 H 4.112286 4.083336 2.389427 1.073649 0.000000 16 H 3.583167 3.564568 3.037865 1.070759 1.821553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286284 -0.706184 -0.021923 2 1 0 -2.961366 -1.172929 -0.713452 3 1 0 -2.364206 -1.018300 1.003870 4 6 0 -1.412261 0.198613 -0.409375 5 6 0 -0.455902 0.930211 0.505024 6 1 0 -1.367385 0.485259 -1.446383 7 6 0 0.957034 1.093889 -0.093373 8 1 0 -0.851777 1.927986 0.680874 9 1 0 -0.399887 0.434997 1.467708 10 6 0 1.786925 -0.166002 -0.209960 11 1 0 0.871548 1.546681 -1.078989 12 1 0 1.510983 1.803338 0.516971 13 1 0 2.764152 -0.008873 -0.634934 14 6 0 1.443242 -1.380932 0.160555 15 1 0 2.119624 -2.206777 0.045626 16 1 0 0.481783 -1.608957 0.573017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999479 2.3982003 1.8685073 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 220.9187293756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160197 A.U. after 8 cycles Convg = 0.5063D-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 0.000004944 0.000006132 -0.000007546 2 1 -0.000004762 -0.000005088 0.000001363 3 1 -0.000003011 -0.000000300 0.000002293 4 6 -0.000001968 0.000009860 -0.000001128 5 6 -0.000006285 -0.000012348 0.000009763 6 1 -0.000002234 -0.000003103 -0.000003307 7 6 0.000015346 0.000005486 -0.000003976 8 1 0.000003317 0.000003905 0.000004135 9 1 0.000001550 0.000004668 -0.000002001 10 6 -0.000006131 -0.000007279 -0.000000049 11 1 -0.000004723 -0.000000759 -0.000005094 12 1 0.000000624 0.000004802 -0.000002053 13 1 -0.000000020 0.000000663 0.000001054 14 6 0.000013980 -0.000014811 0.000002492 15 1 -0.000004763 0.000003651 0.000001492 16 1 -0.000005864 0.000004521 0.000002563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015346 RMS 0.000005847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015339 RMS 0.000003940 Search for a local minimum. Step number 22 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 14 15 16 17 18 19 20 21 22 DE= -8.28D-08 DEPred=-8.94D-08 R= 9.26D-01 Trust test= 9.26D-01 RLast= 5.03D-03 DXMaxT set to 2.31D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 0 Eigenvalues --- 0.00171 0.00214 0.00547 0.01987 0.02113 Eigenvalues --- 0.03294 0.03350 0.03775 0.04075 0.04438 Eigenvalues --- 0.05047 0.05110 0.05609 0.09328 0.10637 Eigenvalues --- 0.13129 0.13557 0.14706 0.15763 0.16005 Eigenvalues --- 0.16011 0.16117 0.16247 0.20797 0.21385 Eigenvalues --- 0.22862 0.25499 0.28663 0.32126 0.34064 Eigenvalues --- 0.35261 0.35576 0.36121 0.36447 0.36577 Eigenvalues --- 0.36791 0.36801 0.36991 0.38658 0.39486 Eigenvalues --- 0.62730 0.63353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.92921270D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84385 0.16378 -0.00712 -0.00425 0.00374 Iteration 1 RMS(Cart)= 0.00020934 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02809 0.00000 0.00000 0.00001 0.00001 2.02810 R2 2.03155 0.00000 -0.00001 0.00000 -0.00001 2.03155 R3 2.48748 0.00000 0.00000 0.00000 0.00000 2.48748 R4 2.85717 0.00001 0.00002 0.00000 0.00002 2.85718 R5 2.03492 0.00000 -0.00001 0.00000 0.00000 2.03491 R6 2.91610 0.00000 -0.00002 0.00002 0.00000 2.91610 R7 2.05554 0.00000 0.00001 -0.00002 -0.00001 2.05554 R8 2.04853 0.00000 0.00001 -0.00001 0.00000 2.04853 R9 2.85945 -0.00002 0.00000 -0.00004 -0.00003 2.85941 R10 2.05604 0.00000 0.00000 -0.00001 0.00000 2.05604 R11 2.05511 0.00000 0.00000 0.00000 -0.00001 2.05511 R12 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R13 2.48659 -0.00001 -0.00001 0.00000 -0.00001 2.48658 R14 2.02890 0.00000 0.00000 0.00000 0.00001 2.02891 R15 2.02344 0.00000 0.00000 -0.00001 -0.00001 2.02343 A1 2.02970 0.00000 0.00000 -0.00001 0.00000 2.02970 A2 2.12580 0.00000 0.00003 -0.00004 -0.00002 2.12578 A3 2.12768 0.00000 -0.00003 0.00005 0.00002 2.12771 A4 2.18289 0.00000 -0.00002 0.00002 0.00000 2.18290 A5 2.08760 0.00000 0.00002 -0.00005 -0.00003 2.08757 A6 2.01225 0.00000 0.00000 0.00003 0.00002 2.01227 A7 1.97792 0.00001 0.00005 -0.00001 0.00005 1.97796 A8 1.88748 0.00000 -0.00003 0.00007 0.00004 1.88752 A9 1.92700 0.00000 0.00002 -0.00006 -0.00003 1.92696 A10 1.87405 -0.00001 -0.00003 0.00001 -0.00003 1.87403 A11 1.92358 -0.00001 -0.00003 -0.00002 -0.00006 1.92353 A12 1.86950 0.00000 0.00002 0.00001 0.00003 1.86953 A13 2.03056 0.00000 0.00001 0.00000 0.00002 2.03058 A14 1.90021 0.00000 0.00000 -0.00004 -0.00005 1.90016 A15 1.89437 0.00000 0.00001 0.00001 0.00001 1.89438 A16 1.89632 0.00000 -0.00001 0.00000 -0.00001 1.89630 A17 1.88288 0.00000 -0.00002 0.00002 0.00000 1.88288 A18 1.85141 0.00000 0.00002 0.00002 0.00004 1.85144 A19 1.98943 0.00000 -0.00001 0.00001 0.00000 1.98943 A20 2.21909 0.00000 -0.00001 0.00002 0.00001 2.21910 A21 2.07457 0.00000 0.00002 -0.00003 -0.00001 2.07456 A22 2.11241 0.00000 0.00000 -0.00002 -0.00001 2.11239 A23 2.14078 0.00000 -0.00003 0.00005 0.00002 2.14080 A24 2.02986 0.00000 0.00002 -0.00003 -0.00001 2.02985 D1 3.10948 -0.00001 -0.00007 -0.00007 -0.00014 3.10934 D2 0.00148 0.00000 -0.00004 0.00000 -0.00005 0.00143 D3 -0.03151 0.00000 -0.00002 -0.00003 -0.00005 -0.03157 D4 -3.13951 0.00000 0.00001 0.00003 0.00004 -3.13947 D5 2.42662 0.00000 0.00002 -0.00017 -0.00015 2.42647 D6 -1.78107 0.00000 -0.00001 -0.00012 -0.00013 -1.78120 D7 0.25913 0.00000 0.00001 -0.00009 -0.00008 0.25904 D8 -0.74728 0.00000 -0.00001 -0.00023 -0.00024 -0.74752 D9 1.32822 0.00000 -0.00004 -0.00018 -0.00022 1.32800 D10 -2.91477 0.00000 -0.00002 -0.00015 -0.00017 -2.91494 D11 -1.22583 0.00001 0.00002 0.00013 0.00015 -1.22568 D12 0.92305 0.00000 0.00001 0.00009 0.00010 0.92315 D13 2.93098 0.00001 0.00003 0.00010 0.00013 2.93111 D14 2.97414 0.00000 0.00005 0.00004 0.00009 2.97423 D15 -1.16016 0.00000 0.00004 0.00000 0.00005 -1.16012 D16 0.84777 0.00000 0.00007 0.00000 0.00007 0.84784 D17 0.94352 0.00000 0.00006 0.00003 0.00009 0.94361 D18 3.09240 0.00000 0.00005 0.00000 0.00005 3.09245 D19 -1.18285 0.00000 0.00008 0.00000 0.00007 -1.18278 D20 3.13834 0.00000 0.00008 0.00011 0.00019 3.13853 D21 -0.01870 0.00000 0.00008 0.00017 0.00025 -0.01845 D22 0.98744 0.00000 0.00008 0.00017 0.00025 0.98769 D23 -2.16959 0.00000 0.00008 0.00022 0.00031 -2.16929 D24 -1.01243 0.00000 0.00008 0.00014 0.00022 -1.01221 D25 2.11372 0.00000 0.00008 0.00019 0.00027 2.11400 D26 -3.12443 -0.00001 -0.00002 -0.00017 -0.00019 -3.12462 D27 0.03601 0.00001 0.00008 -0.00001 0.00007 0.03609 D28 0.00105 0.00000 -0.00002 -0.00011 -0.00013 0.00092 D29 -3.12169 0.00001 0.00008 0.00005 0.00013 -3.12156 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-6.306311D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0751 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5119 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5431 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(5,9) 1.084 -DE/DX = 0.0 ! ! R9 R(7,10) 1.5132 -DE/DX = 0.0 ! ! R10 R(7,11) 1.088 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0875 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0772 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2935 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7991 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9073 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.0706 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.6107 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2932 -DE/DX = 0.0 ! ! A7 A(4,5,7) 113.3264 -DE/DX = 0.0 ! ! A8 A(4,5,8) 108.1449 -DE/DX = 0.0 ! ! A9 A(4,5,9) 110.4088 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.3753 -DE/DX = 0.0 ! ! A11 A(7,5,9) 110.2131 -DE/DX = 0.0 ! ! A12 A(8,5,9) 107.1142 -DE/DX = 0.0 ! ! A13 A(5,7,10) 116.3427 -DE/DX = 0.0 ! ! A14 A(5,7,11) 108.8739 -DE/DX = 0.0 ! ! A15 A(5,7,12) 108.5392 -DE/DX = 0.0 ! ! A16 A(10,7,11) 108.6511 -DE/DX = 0.0 ! ! A17 A(10,7,12) 107.8813 -DE/DX = 0.0 ! ! A18 A(11,7,12) 106.0778 -DE/DX = 0.0 ! ! A19 A(7,10,13) 113.9858 -DE/DX = 0.0 ! ! A20 A(7,10,14) 127.1443 -DE/DX = 0.0 ! ! A21 A(13,10,14) 118.8642 -DE/DX = 0.0 ! ! A22 A(10,14,15) 121.032 -DE/DX = 0.0 ! ! A23 A(10,14,16) 122.6575 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3023 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.1599 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0846 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.8056 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8808 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 139.0349 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -102.0479 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) 14.8469 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -42.8159 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 76.1013 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) -167.0039 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -70.2348 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) 52.8869 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) 167.9329 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 170.4058 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -66.4725 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) 48.5736 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) 54.0597 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 177.1814 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -67.7726 -DE/DX = 0.0 ! ! D20 D(5,7,10,13) 179.8136 -DE/DX = 0.0 ! ! D21 D(5,7,10,14) -1.0712 -DE/DX = 0.0 ! ! D22 D(11,7,10,13) 56.5762 -DE/DX = 0.0 ! ! D23 D(11,7,10,14) -124.3086 -DE/DX = 0.0 ! ! D24 D(12,7,10,13) -58.0078 -DE/DX = 0.0 ! ! D25 D(12,7,10,14) 121.1074 -DE/DX = 0.0 ! ! D26 D(7,10,14,15) -179.0167 -DE/DX = 0.0 ! ! D27 D(7,10,14,16) 2.0635 -DE/DX = 0.0 ! ! D28 D(13,10,14,15) 0.0603 -DE/DX = 0.0 ! ! D29 D(13,10,14,16) -178.8595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587329 -0.626799 0.132547 2 1 0 -3.652895 -0.514703 0.070879 3 1 0 -2.087466 -0.930716 -0.769401 4 6 0 -1.930115 -0.404828 1.251247 5 6 0 -0.438973 -0.577748 1.431747 6 1 0 -2.468499 -0.103496 2.133804 7 6 0 0.208717 0.542466 2.272507 8 1 0 -0.267573 -1.516352 1.954087 9 1 0 0.052037 -0.654528 0.468343 10 6 0 0.288065 1.907671 1.624777 11 1 0 -0.331503 0.634174 3.212463 12 1 0 1.219325 0.237892 2.534428 13 1 0 0.743536 2.661023 2.245481 14 6 0 -0.116656 2.238967 0.417343 15 1 0 0.002200 3.240467 0.049115 16 1 0 -0.592863 1.543891 -0.243429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073219 0.000000 3 H 1.075053 1.824748 0.000000 4 C 1.316318 2.091247 2.093881 0.000000 5 C 2.511127 3.490735 2.772574 1.511947 0.000000 6 H 2.071955 2.414031 3.042709 1.076831 2.199266 7 C 3.710051 4.569116 4.086064 2.552437 1.543132 8 H 3.080679 4.001272 3.327517 2.119791 1.087748 9 H 2.660786 3.728814 2.487119 2.145744 1.084036 10 C 4.113172 4.879925 4.408138 3.226065 2.596759 11 H 4.020534 4.713928 4.624665 2.735225 2.156677 12 H 4.583376 5.511262 4.818277 3.461013 2.152005 13 H 5.135069 5.843179 5.477652 4.187643 3.542617 14 C 3.794463 4.495300 3.916547 3.312655 3.011111 15 H 4.654929 5.240372 4.736606 4.297341 4.084737 16 H 2.971724 3.701405 2.938394 2.796391 2.707628 6 7 8 9 10 6 H 0.000000 7 C 2.757533 0.000000 8 H 2.621552 2.137048 0.000000 9 H 3.070912 2.170795 1.747092 0.000000 10 C 3.450007 1.513154 3.484410 2.820978 0.000000 11 H 2.504878 1.088011 2.492461 3.055823 2.127535 12 H 3.725197 1.087519 2.371715 2.535287 2.117279 13 H 4.239364 2.185188 4.307867 3.824823 1.077157 14 C 3.736916 2.534880 4.060392 2.898857 1.315847 15 H 4.651062 3.502190 5.131182 3.917808 2.083453 16 H 3.447192 2.824060 3.781531 2.399075 2.097276 11 12 13 14 15 11 H 0.000000 12 H 1.738344 0.000000 13 H 2.489755 2.486248 0.000000 14 C 3.230204 3.204870 2.064013 0.000000 15 H 4.112286 4.083336 2.389427 1.073649 0.000000 16 H 3.583167 3.564568 3.037865 1.070759 1.821553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286284 -0.706184 -0.021923 2 1 0 -2.961366 -1.172929 -0.713452 3 1 0 -2.364206 -1.018300 1.003870 4 6 0 -1.412261 0.198613 -0.409375 5 6 0 -0.455902 0.930211 0.505024 6 1 0 -1.367385 0.485259 -1.446383 7 6 0 0.957034 1.093889 -0.093373 8 1 0 -0.851777 1.927986 0.680874 9 1 0 -0.399887 0.434997 1.467708 10 6 0 1.786925 -0.166002 -0.209960 11 1 0 0.871548 1.546681 -1.078989 12 1 0 1.510983 1.803338 0.516971 13 1 0 2.764152 -0.008873 -0.634934 14 6 0 1.443242 -1.380932 0.160555 15 1 0 2.119624 -2.206777 0.045626 16 1 0 0.481783 -1.608957 0.573017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999479 2.3982003 1.8685073 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16954 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73577 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55081 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18785 0.19985 0.27426 0.29062 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34767 0.35551 0.36304 0.37388 Alpha virt. eigenvalues -- 0.39141 0.39762 0.42513 0.50953 0.52381 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87420 0.88868 0.92699 Alpha virt. eigenvalues -- 0.96031 0.97485 1.02559 1.02892 1.05967 Alpha virt. eigenvalues -- 1.08892 1.09457 1.11624 1.12304 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23743 1.29960 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37803 1.39578 1.41213 1.43922 Alpha virt. eigenvalues -- 1.45565 1.48265 1.57860 1.63413 1.67190 Alpha virt. eigenvalues -- 1.73034 1.77552 2.02163 2.05144 2.26909 Alpha virt. eigenvalues -- 2.57190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197719 0.396763 0.400342 0.546566 -0.079098 -0.039810 2 H 0.396763 0.465348 -0.021718 -0.050906 0.002574 -0.002192 3 H 0.400342 -0.021718 0.472057 -0.055826 -0.001588 0.002297 4 C 0.546566 -0.050906 -0.055826 5.271394 0.264596 0.398272 5 C -0.079098 0.002574 -0.001588 0.264596 5.445823 -0.040467 6 H -0.039810 -0.002192 0.002297 0.398272 -0.040467 0.456240 7 C 0.001827 -0.000067 0.000025 -0.084704 0.254149 -0.000978 8 H -0.000594 -0.000071 0.000127 -0.050420 0.388917 0.000519 9 H 0.001948 0.000043 0.002021 -0.049043 0.390946 0.002112 10 C 0.000093 0.000000 -0.000004 0.004360 -0.071126 0.000289 11 H 0.000102 0.000000 0.000003 -0.002435 -0.043150 0.002457 12 H -0.000045 0.000000 0.000000 0.003671 -0.040388 -0.000016 13 H 0.000000 0.000000 0.000000 -0.000058 0.002197 -0.000009 14 C -0.001600 0.000009 -0.000025 -0.003289 -0.002011 -0.000007 15 H 0.000015 0.000000 0.000000 0.000031 -0.000002 0.000000 16 H 0.002507 0.000011 0.000275 0.001548 -0.001657 0.000087 7 8 9 10 11 12 1 C 0.001827 -0.000594 0.001948 0.000093 0.000102 -0.000045 2 H -0.000067 -0.000071 0.000043 0.000000 0.000000 0.000000 3 H 0.000025 0.000127 0.002021 -0.000004 0.000003 0.000000 4 C -0.084704 -0.050420 -0.049043 0.004360 -0.002435 0.003671 5 C 0.254149 0.388917 0.390946 -0.071126 -0.043150 -0.040388 6 H -0.000978 0.000519 0.002112 0.000289 0.002457 -0.000016 7 C 5.439339 -0.046783 -0.039256 0.263897 0.382866 0.388649 8 H -0.046783 0.501120 -0.023222 0.003429 -0.000898 -0.002448 9 H -0.039256 -0.023222 0.491468 -0.001169 0.003137 -0.001614 10 C 0.263897 0.003429 -0.001169 5.253979 -0.049246 -0.050224 11 H 0.382866 -0.000898 0.003137 -0.049246 0.519200 -0.029129 12 H 0.388649 -0.002448 -0.001614 -0.050224 -0.029129 0.507677 13 H -0.042546 -0.000030 0.000004 0.404299 -0.000601 -0.000552 14 C -0.069259 -0.000061 0.001616 0.547560 0.001096 0.000784 15 H 0.002569 0.000000 -0.000025 -0.052781 -0.000053 -0.000055 16 H -0.003630 0.000124 0.000412 -0.048628 0.000062 0.000054 13 14 15 16 1 C 0.000000 -0.001600 0.000015 0.002507 2 H 0.000000 0.000009 0.000000 0.000011 3 H 0.000000 -0.000025 0.000000 0.000275 4 C -0.000058 -0.003289 0.000031 0.001548 5 C 0.002197 -0.002011 -0.000002 -0.001657 6 H -0.000009 -0.000007 0.000000 0.000087 7 C -0.042546 -0.069259 0.002569 -0.003630 8 H -0.000030 -0.000061 0.000000 0.000124 9 H 0.000004 0.001616 -0.000025 0.000412 10 C 0.404299 0.547560 -0.052781 -0.048628 11 H -0.000601 0.001096 -0.000053 0.000062 12 H -0.000552 0.000784 -0.000055 0.000054 13 H 0.466372 -0.045006 -0.002798 0.002184 14 C -0.045006 5.207935 0.396975 0.394873 15 H -0.002798 0.396975 0.469738 -0.021076 16 H 0.002184 0.394873 -0.021076 0.450801 Mulliken atomic charges: 1 1 C -0.426734 2 H 0.210203 3 H 0.202014 4 C -0.193759 5 C -0.469713 6 H 0.221207 7 C -0.446097 8 H 0.230290 9 H 0.220622 10 C -0.204728 11 H 0.216588 12 H 0.223635 13 H 0.216545 14 C -0.429591 15 H 0.207465 16 H 0.222052 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014517 4 C 0.027448 5 C -0.018801 7 C -0.005873 10 C 0.011817 14 C -0.000074 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.3003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1283 Y= 0.5197 Z= -0.0289 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0994 YY= -37.8971 ZZ= -38.9853 XY= 1.4894 XZ= -0.7032 YZ= -0.9625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4388 YY= 0.7635 ZZ= -0.3247 XY= 1.4894 XZ= -0.7032 YZ= -0.9625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2952 YYY= -0.1511 ZZZ= -0.6325 XYY= 1.6975 XXY= -5.1666 XXZ= -4.5786 XZZ= -4.2993 YZZ= 1.6708 YYZ= 1.5579 XYZ= 0.5748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.5060 YYYY= -260.9064 ZZZZ= -88.6555 XXXY= 16.2442 XXXZ= -5.1164 YYYX= -5.9766 YYYZ= -0.4089 ZZZX= -0.1251 ZZZY= -3.3093 XXYY= -137.9778 XXZZ= -116.5558 YYZZ= -60.3633 XXYZ= 2.5642 YYXZ= 0.1679 ZZXY= 5.1087 N-N= 2.209187293756D+02 E-N=-9.800664988671D+02 KE= 2.312718392221D+02 1|1|UNPC-CHWS-269|FOpt|RHF|3-21G|C6H10|CK1510|04-Mar-2013|0||# opt rhf /3-21g geom=connectivity||Title Card Required||0,1|C,-2.5873290212,-0. 6267985685,0.1325466739|H,-3.6528952187,-0.5147029263,0.070878743|H,-2 .0874658266,-0.9307156686,-0.7694007115|C,-1.9301146336,-0.4048276404, 1.2512473555|C,-0.4389731574,-0.5777479819,1.4317473034|H,-2.468498797 1,-0.1034963477,2.1338039998|C,0.2087168178,0.5424659079,2.2725065287| H,-0.2675732269,-1.5163519889,1.954087455|H,0.0520372636,-0.6545277479 ,0.4683428303|C,0.2880649538,1.9076714786,1.62477745|H,-0.331502958,0. 6341743919,3.2124634939|H,1.2193250453,0.2378922237,2.5344278287|H,0.7 435363239,2.6610234847,2.2454809374|C,-0.1166557294,2.2389670964,0.417 3427123|H,0.0022002811,3.240467282,0.0491145682|H,-0.5928626565,1.5438 90735,-0.2434292585||Version=EM64W-G09RevC.01|State=1-A|HF=-231.689160 2|RMSD=5.063e-009|RMSF=5.847e-006|Dipole=0.0957138,-0.0824664,0.168869 2|Quadrupole=-0.4513166,-0.951944,1.4032605,-0.1047821,0.7983695,0.259 2623|PG=C01 [X(C6H10)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 14:20:55 2013.