Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.58967 0.07023 0.08864 C 1.43226 -0.67817 -0.59831 H 3.30616 -0.47104 0.67052 C 1.06239 -1.92268 0.22993 H 0.58244 -0.03198 -0.67004 H 1.73491 -0.97965 -1.57934 C 1.96481 -1.9971 1.47559 H 0.03874 -1.85711 0.53448 H 1.20203 -2.80124 -0.36466 H 2.95748 -1.59915 1.44164 C 2.70074 1.41436 -0.04381 H 3.50491 1.93436 0.43349 H 1.98426 1.95563 -0.62569 C 1.5017 -2.5666 2.61478 H 0.50903 -2.96455 2.64874 H 2.12871 -2.61831 3.48028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 30.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 150.0 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -90.0 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -150.0 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -30.0 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) 0.5 estimate D2E/DX2 ! ! D12 D(1,2,4,8) 120.5 estimate D2E/DX2 ! ! D13 D(1,2,4,9) -119.5 estimate D2E/DX2 ! ! D14 D(5,2,4,7) -119.5 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 0.5 estimate D2E/DX2 ! ! D16 D(5,2,4,9) 120.5 estimate D2E/DX2 ! ! D17 D(6,2,4,7) 120.5 estimate D2E/DX2 ! ! D18 D(6,2,4,8) -119.5 estimate D2E/DX2 ! ! D19 D(6,2,4,9) 0.5 estimate D2E/DX2 ! ! D20 D(2,4,7,10) -30.0 estimate D2E/DX2 ! ! D21 D(2,4,7,14) 150.0 estimate D2E/DX2 ! ! D22 D(8,4,7,10) -150.0 estimate D2E/DX2 ! ! D23 D(8,4,7,14) 30.0 estimate D2E/DX2 ! ! D24 D(9,4,7,10) 90.0 estimate D2E/DX2 ! ! D25 D(9,4,7,14) -90.0 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 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 2.589674 0.070233 0.088644 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 3.306156 -0.471036 0.670521 4 6 0 1.062387 -1.922679 0.229928 5 1 0 0.582441 -0.031981 -0.670041 6 1 0 1.734907 -0.979646 -1.579337 7 6 0 1.964814 -1.997098 1.475595 8 1 0 0.038743 -1.857110 0.534485 9 1 0 1.202026 -2.801237 -0.364663 10 1 0 2.957480 -1.599151 1.441642 11 6 0 2.700738 1.414364 -0.043808 12 1 0 3.504911 1.934355 0.433491 13 1 0 1.984256 1.955633 -0.625685 14 6 0 1.501698 -2.566603 2.614785 15 1 0 0.509032 -2.964549 2.648738 16 1 0 2.128709 -2.618310 3.480280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 2.708485 0.000000 5 H 2.148263 1.070000 3.067328 2.148263 0.000000 6 H 2.148263 1.070000 2.790944 2.148263 1.747303 7 C 2.566698 2.514809 2.185454 1.540000 3.221241 8 H 3.228107 2.148263 3.551858 1.070000 2.253351 9 H 3.221241 2.148263 3.305874 1.070000 2.854106 10 H 2.180075 2.708485 1.410264 2.272510 3.543450 11 C 1.355200 2.509019 2.105120 3.727598 2.640315 12 H 2.105120 3.490808 2.425200 4.569910 3.691218 13 H 2.105120 2.691159 3.052261 4.077159 2.432624 14 C 3.810247 3.727598 3.380478 2.509019 4.249638 15 H 4.482528 4.077159 4.237317 2.691159 4.429407 16 H 4.352465 4.569911 3.727186 3.490808 5.128861 6 7 8 9 10 6 H 0.000000 7 C 3.228107 0.000000 8 H 2.848711 2.148263 0.000000 9 H 2.253351 2.148263 1.747303 0.000000 10 H 3.317345 1.070000 3.067328 2.790944 0.000000 11 C 3.003658 3.806342 4.257133 4.485574 3.369532 12 H 3.959267 4.349046 5.138067 5.325990 3.715066 13 H 3.096368 4.476588 4.434865 4.827818 4.225813 14 C 4.490376 1.355200 2.640315 3.003658 2.105120 15 H 4.828999 2.105120 2.432624 3.096368 3.052261 16 H 5.332919 2.105120 3.691219 3.959267 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.934969 5.387906 5.584275 0.000000 15 H 5.588226 6.154826 6.091497 1.070000 0.000000 16 H 5.385989 5.648329 6.148234 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284376 -0.356690 -0.273683 2 6 0 0.769628 1.071085 -0.012735 3 1 0 0.708322 -1.032276 -0.870879 4 6 0 -0.770363 1.070485 -0.017780 5 1 0 1.123048 1.409276 0.938906 6 1 0 1.128554 1.725337 -0.779565 7 6 0 -1.282317 -0.359928 -0.269619 8 1 0 -1.130267 1.416679 0.928539 9 1 0 -1.124746 1.717732 -0.792625 10 1 0 -0.701853 -1.040233 -0.857111 11 6 0 2.466951 -0.757473 0.253059 12 1 0 2.824600 -1.749499 0.071752 13 1 0 3.043006 -0.081886 0.850255 14 6 0 -2.468018 -0.757056 0.252846 15 1 0 -3.048481 -0.076752 0.840339 16 1 0 -2.823726 -1.750914 0.077866 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0212889 2.0214192 1.6650856 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8293426976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722895. 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. SCF Done: E(RHF) = -231.648058547 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0017 ********************************************************************** 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 -- -11.17388 -11.17338 -11.16556 -11.16516 -11.15786 Alpha occ. eigenvalues -- -11.15776 -1.10028 -1.03370 -0.97358 -0.85482 Alpha occ. eigenvalues -- -0.81010 -0.72412 -0.65860 -0.62347 -0.60684 Alpha occ. eigenvalues -- -0.60574 -0.53850 -0.53792 -0.50038 -0.48226 Alpha occ. eigenvalues -- -0.44991 -0.36063 -0.34116 Alpha virt. eigenvalues -- 0.15496 0.21227 0.26240 0.28968 0.30731 Alpha virt. eigenvalues -- 0.30934 0.33304 0.35036 0.35894 0.37955 Alpha virt. eigenvalues -- 0.42318 0.45820 0.46273 0.49895 0.53822 Alpha virt. eigenvalues -- 0.59678 0.63148 0.87251 0.93249 0.95674 Alpha virt. eigenvalues -- 0.98015 1.00269 1.00899 1.03435 1.04176 Alpha virt. eigenvalues -- 1.07468 1.08093 1.10743 1.10984 1.14089 Alpha virt. eigenvalues -- 1.20849 1.21927 1.29256 1.32471 1.34302 Alpha virt. eigenvalues -- 1.35786 1.37069 1.41201 1.42416 1.43673 Alpha virt. eigenvalues -- 1.45113 1.50740 1.60476 1.66329 1.73245 Alpha virt. eigenvalues -- 1.78990 1.81131 1.99886 2.13283 2.13365 Alpha virt. eigenvalues -- 2.72199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.344918 0.281274 0.401890 -0.073860 -0.044981 -0.047848 2 C 0.281274 5.469735 -0.032575 0.199753 0.395429 0.388238 3 H 0.401890 -0.032575 0.451704 -0.003710 0.001579 0.000702 4 C -0.073860 0.199753 -0.003710 5.469997 -0.040918 -0.045520 5 H -0.044981 0.395429 0.001579 -0.040918 0.475412 -0.021039 6 H -0.047848 0.388238 0.000702 -0.045520 -0.021039 0.491717 7 C -0.057372 -0.073873 -0.017228 0.281328 0.003089 0.003103 8 H 0.003120 -0.040888 0.000054 0.395482 -0.004442 0.001890 9 H 0.003062 -0.045572 0.000205 0.388200 0.001932 -0.004344 10 H -0.016905 -0.003820 0.001594 -0.032628 0.000056 0.000204 11 C 0.542590 -0.083665 -0.038031 0.003772 -0.000872 -0.001411 12 H -0.051944 0.002577 -0.000587 -0.000079 0.000063 -0.000059 13 H -0.055764 -0.001341 0.001942 0.000027 0.001561 0.000225 14 C 0.000778 0.003790 0.000785 -0.083684 -0.000069 -0.000065 15 H -0.000029 0.000026 -0.000011 -0.001345 -0.000005 -0.000001 16 H 0.000023 -0.000079 -0.000034 0.002576 0.000001 0.000001 7 8 9 10 11 12 1 C -0.057372 0.003120 0.003062 -0.016905 0.542590 -0.051944 2 C -0.073873 -0.040888 -0.045572 -0.003820 -0.083665 0.002577 3 H -0.017228 0.000054 0.000205 0.001594 -0.038031 -0.000587 4 C 0.281328 0.395482 0.388200 -0.032628 0.003772 -0.000079 5 H 0.003089 -0.004442 0.001932 0.000056 -0.000872 0.000063 6 H 0.003103 0.001890 -0.004344 0.000204 -0.001411 -0.000059 7 C 5.344850 -0.044943 -0.047833 0.401881 0.000764 0.000024 8 H -0.044943 0.475312 -0.021030 0.001572 -0.000070 0.000001 9 H -0.047833 -0.021030 0.491795 0.000727 -0.000065 0.000001 10 H 0.401881 0.001572 0.000727 0.451743 0.000801 -0.000034 11 C 0.000764 -0.000070 -0.000065 0.000801 5.205578 0.395008 12 H 0.000024 0.000001 0.000001 -0.000034 0.395008 0.465183 13 H -0.000030 -0.000005 -0.000001 -0.000011 0.401306 -0.018942 14 C 0.542528 -0.000879 -0.001413 -0.038038 -0.000078 0.000000 15 H -0.055812 0.001557 0.000226 0.001942 0.000000 0.000000 16 H -0.051974 0.000063 -0.000059 -0.000572 0.000000 0.000000 13 14 15 16 1 C -0.055764 0.000778 -0.000029 0.000023 2 C -0.001341 0.003790 0.000026 -0.000079 3 H 0.001942 0.000785 -0.000011 -0.000034 4 C 0.000027 -0.083684 -0.001345 0.002576 5 H 0.001561 -0.000069 -0.000005 0.000001 6 H 0.000225 -0.000065 -0.000001 0.000001 7 C -0.000030 0.542528 -0.055812 -0.051974 8 H -0.000005 -0.000879 0.001557 0.000063 9 H -0.000001 -0.001413 0.000226 -0.000059 10 H -0.000011 -0.038038 0.001942 -0.000572 11 C 0.401306 -0.000078 0.000000 0.000000 12 H -0.018942 0.000000 0.000000 0.000000 13 H 0.465227 0.000000 0.000000 0.000000 14 C 0.000000 5.205584 0.401305 0.395060 15 H 0.000000 0.401305 0.465395 -0.018948 16 H 0.000000 0.395060 -0.018948 0.465142 Mulliken charges: 1 1 C -0.228952 2 C -0.459009 3 H 0.231722 4 C -0.459390 5 H 0.233205 6 H 0.234206 7 C -0.228503 8 H 0.233206 9 H 0.234169 10 H 0.231489 11 C -0.425628 12 H 0.208786 13 H 0.205806 14 C -0.425605 15 H 0.205699 16 H 0.208800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002769 2 C 0.008402 4 C 0.007984 7 C 0.002985 11 C -0.011035 14 C -0.011106 Electronic spatial extent (au): = 760.0513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= 0.4039 Z= -0.0534 Tot= 0.4074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9570 YY= -36.8305 ZZ= -40.2263 XY= -0.0186 XZ= 0.0055 YZ= 1.8831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9524 YY= 2.1741 ZZ= -1.2217 XY= -0.0186 XZ= 0.0055 YZ= 1.8831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0784 YYY= -1.9979 ZZZ= 0.3421 XYY= -0.0067 XXY= -1.7275 XXZ= 9.7403 XZZ= 0.0532 YZZ= 3.2580 YYZ= -2.7473 XYZ= 0.0199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.5477 YYYY= -225.3201 ZZZZ= -75.1198 XXXY= -0.1882 XXXZ= 0.0485 YYYX= 0.0347 YYYZ= 3.0323 ZZZX= 0.0844 ZZZY= 3.7273 XXYY= -150.4743 XXZZ= -143.0861 YYZZ= -49.4224 XXYZ= 3.0965 YYXZ= -0.0820 ZZXY= -0.0484 N-N= 2.188293426976D+02 E-N=-9.758171695666D+02 KE= 2.312536099564D+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 -0.005431124 0.070996740 -0.030700941 2 6 0.021228891 0.000566175 0.016969055 3 1 0.001603113 0.019182885 -0.019400666 4 6 0.022810716 0.006482558 0.013299955 5 1 -0.003774349 0.007671844 -0.003402311 6 1 0.002475616 0.000141868 -0.010371324 7 6 -0.040545648 -0.046038942 0.047451588 8 1 -0.007226867 -0.003915148 0.004157387 9 1 -0.000415368 -0.010032931 -0.003592720 10 1 -0.011363924 -0.023106488 0.009283426 11 6 0.000690937 -0.053182949 0.009189085 12 1 0.000410526 0.005550383 -0.001719006 13 1 0.000013551 0.005842718 0.001144515 14 6 0.023766177 0.024014833 -0.042068476 15 1 -0.001990917 -0.000835467 0.005558367 16 1 -0.002251330 -0.003338078 0.004202065 ------------------------------------------------------------------- Cartesian Forces: Max 0.070996740 RMS 0.021096274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.139319509 RMS 0.031255291 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.70023016D-01 EMin= 2.36824043D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.27285362 RMS(Int)= 0.01290947 Iteration 2 RMS(Cart)= 0.02620269 RMS(Int)= 0.00077310 Iteration 3 RMS(Cart)= 0.00047036 RMS(Int)= 0.00075903 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00075903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00297 0.00000 0.00315 0.00315 2.91332 R2 2.02201 -0.01918 0.00000 -0.01705 -0.01705 2.00496 R3 2.56096 -0.04220 0.00000 -0.02868 -0.02868 2.53228 R4 2.91018 0.07061 0.00000 0.07477 0.07477 2.98495 R5 2.02201 0.00786 0.00000 0.00699 0.00699 2.02899 R6 2.02201 0.01017 0.00000 0.00904 0.00904 2.03105 R7 2.91018 0.00316 0.00000 0.00335 0.00335 2.91353 R8 2.02201 0.00786 0.00000 0.00698 0.00698 2.02899 R9 2.02201 0.01018 0.00000 0.00905 0.00905 2.03106 R10 2.02201 -0.01943 0.00000 -0.01727 -0.01727 2.00474 R11 2.56096 -0.04217 0.00000 -0.02866 -0.02866 2.53230 R12 2.02201 0.00224 0.00000 0.00199 0.00199 2.02400 R13 2.02201 0.00232 0.00000 0.00207 0.00207 2.02407 R14 2.02201 0.00233 0.00000 0.00207 0.00207 2.02408 R15 2.02201 0.00224 0.00000 0.00199 0.00199 2.02400 A1 2.09440 0.01250 0.00000 0.01846 0.01843 2.11283 A2 2.09440 0.00176 0.00000 0.00218 0.00216 2.09655 A3 2.09440 -0.01426 0.00000 -0.02064 -0.02066 2.07374 A4 1.91063 0.13931 0.00000 0.17697 0.17740 2.08803 A5 1.91063 -0.04323 0.00000 -0.05345 -0.05333 1.85730 A6 1.91063 -0.04278 0.00000 -0.04990 -0.05147 1.85916 A7 1.91063 -0.03929 0.00000 -0.04759 -0.04691 1.86372 A8 1.91063 -0.03062 0.00000 -0.03095 -0.03133 1.87931 A9 1.91063 0.01661 0.00000 0.00491 0.00186 1.91250 A10 1.91063 0.13932 0.00000 0.17698 0.17741 2.08804 A11 1.91063 -0.03915 0.00000 -0.04749 -0.04674 1.86390 A12 1.91063 -0.03077 0.00000 -0.03106 -0.03153 1.87911 A13 1.91063 -0.04379 0.00000 -0.05451 -0.05436 1.85627 A14 1.91063 -0.04222 0.00000 -0.04882 -0.05044 1.86020 A15 1.91063 0.01661 0.00000 0.00490 0.00185 1.91249 A16 2.09440 0.01286 0.00000 0.01896 0.01894 2.11334 A17 2.09440 0.00155 0.00000 0.00191 0.00189 2.09628 A18 2.09440 -0.01441 0.00000 -0.02087 -0.02090 2.07350 A19 2.09440 0.00362 0.00000 0.00529 0.00529 2.09968 A20 2.09440 0.00347 0.00000 0.00507 0.00507 2.09946 A21 2.09440 -0.00709 0.00000 -0.01036 -0.01036 2.08404 A22 2.09440 0.00349 0.00000 0.00510 0.00510 2.09950 A23 2.09440 0.00360 0.00000 0.00526 0.00526 2.09966 A24 2.09440 -0.00710 0.00000 -0.01037 -0.01037 2.08403 D1 0.52360 0.01111 0.00000 0.02806 0.02811 0.55171 D2 2.61799 0.02182 0.00000 0.04541 0.04427 2.66226 D3 -1.57080 -0.01050 0.00000 -0.01186 -0.01059 -1.58139 D4 -2.61799 0.00626 0.00000 0.01523 0.01517 -2.60282 D5 -0.52360 0.01698 0.00000 0.03259 0.03133 -0.49227 D6 1.57080 -0.01535 0.00000 -0.02468 -0.02353 1.54727 D7 3.14159 0.00324 0.00000 0.00840 0.00831 -3.13328 D8 0.00000 0.00388 0.00000 0.00999 0.00990 0.00990 D9 0.00000 -0.00161 0.00000 -0.00442 -0.00434 -0.00434 D10 3.14159 -0.00096 0.00000 -0.00284 -0.00275 3.13884 D11 0.00873 0.00063 0.00000 0.00148 0.00147 0.01020 D12 2.10312 0.00834 0.00000 0.01401 0.01320 2.11632 D13 -2.08567 -0.01414 0.00000 -0.02809 -0.02853 -2.11420 D14 -2.08567 -0.00767 0.00000 -0.01229 -0.01148 -2.09715 D15 0.00873 0.00004 0.00000 0.00025 0.00025 0.00898 D16 2.10312 -0.02244 0.00000 -0.04186 -0.04148 2.06164 D17 2.10312 0.01480 0.00000 0.02979 0.03023 2.13335 D18 -2.08567 0.02251 0.00000 0.04232 0.04196 -2.04371 D19 0.00873 0.00003 0.00000 0.00022 0.00023 0.00895 D20 -0.52360 -0.01097 0.00000 -0.02772 -0.02784 -0.55144 D21 2.61799 -0.00630 0.00000 -0.01537 -0.01537 2.60262 D22 -2.61799 -0.02152 0.00000 -0.04456 -0.04338 -2.66137 D23 0.52360 -0.01685 0.00000 -0.03220 -0.03091 0.49269 D24 1.57080 0.01081 0.00000 0.01272 0.01149 1.58228 D25 -1.57080 0.01548 0.00000 0.02507 0.02395 -1.54684 D26 0.00000 -0.00376 0.00000 -0.00968 -0.00959 -0.00959 D27 3.14159 -0.00313 0.00000 -0.00813 -0.00805 3.13355 D28 3.14159 0.00091 0.00000 0.00268 0.00259 -3.13900 D29 0.00000 0.00154 0.00000 0.00422 0.00414 0.00414 Item Value Threshold Converged? Maximum Force 0.139320 0.000450 NO RMS Force 0.031255 0.000300 NO Maximum Displacement 0.859864 0.001800 NO RMS Displacement 0.287160 0.001200 NO Predicted change in Energy=-7.106409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.700773 0.284125 -0.039955 2 6 0 1.529848 -0.611484 -0.491120 3 1 0 3.537727 -0.124097 0.468510 4 6 0 1.150060 -1.887583 0.358797 5 1 0 0.659047 0.016216 -0.513977 6 1 0 1.762927 -0.940460 -1.487417 7 6 0 1.945771 -2.216218 1.637822 8 1 0 0.127353 -1.765256 0.661992 9 1 0 1.235053 -2.744730 -0.284046 10 1 0 2.973948 -1.968845 1.721986 11 6 0 2.681271 1.598453 -0.300388 12 1 0 3.496744 2.222059 0.005019 13 1 0 1.849266 2.035017 -0.814607 14 6 0 1.345106 -2.836951 2.662316 15 1 0 0.308543 -3.099899 2.601936 16 1 0 1.896798 -3.073331 3.549399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541665 0.000000 3 H 1.060978 2.278161 0.000000 4 C 2.698153 1.579566 2.970333 0.000000 5 H 2.113082 1.073697 3.044958 2.151112 0.000000 6 H 2.115257 1.074783 2.764420 2.163597 1.755382 7 C 3.104300 2.698251 2.877253 1.541773 3.357031 8 H 3.363805 2.151244 3.789657 1.073696 2.199829 9 H 3.373704 2.163452 3.568805 1.074788 2.829748 10 H 2.873140 2.970807 2.300466 2.278477 3.781371 11 C 1.340024 2.499195 2.071691 3.864141 2.576526 12 H 2.095515 3.484796 2.391851 4.745656 3.631477 13 H 2.095417 2.685263 3.026395 4.153620 2.362744 14 C 4.345252 3.864064 4.120673 2.499108 4.324358 15 H 4.914668 4.153407 4.882063 2.685057 4.420626 16 H 4.980195 4.745644 4.569738 3.484761 5.252462 6 7 8 9 10 6 H 0.000000 7 C 3.380549 0.000000 8 H 2.824067 2.112405 0.000000 9 H 2.232072 2.116134 1.755379 0.000000 10 H 3.581120 1.060861 3.044362 2.765849 0.000000 11 C 2.949317 4.341582 4.331653 4.577669 4.111116 12 H 3.903206 4.976934 5.261473 5.465145 4.559054 13 H 3.051818 4.908841 4.425767 4.848169 4.871358 14 C 4.581652 1.340035 2.575412 2.949858 2.071462 15 H 4.847805 2.095453 2.361669 3.051795 3.026215 16 H 5.471433 2.095511 3.630305 3.903996 2.391564 11 12 13 14 15 11 C 0.000000 12 H 1.071053 0.000000 13 H 1.071093 1.849582 0.000000 14 C 5.498706 6.106092 6.006600 0.000000 15 H 6.010644 6.725462 6.357197 1.071098 0.000000 16 H 6.104247 6.569902 6.718782 1.071054 1.849580 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 1.553156 -0.400875 -0.274275 2 6 0 0.789503 0.922009 -0.065609 3 1 0 1.153243 -1.173867 -0.881093 4 6 0 -0.790056 0.921172 -0.070365 5 1 0 1.096455 1.301989 0.890540 6 1 0 1.117830 1.590034 -0.840916 7 6 0 -1.551139 -0.404689 -0.270132 8 1 0 -1.103338 1.309362 0.880416 9 1 0 -1.114191 1.581920 -0.853639 10 1 0 -1.147155 -1.183703 -0.866252 11 6 0 2.748786 -0.585318 0.302018 12 1 0 3.285262 -1.500239 0.152796 13 1 0 3.175862 0.180422 0.917234 14 6 0 -2.749919 -0.584303 0.301146 15 1 0 -3.181322 0.187389 0.905823 16 1 0 -3.284638 -1.501283 0.158388 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6017662 1.6082953 1.4341395 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4650107694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999339 0.036347 0.000076 0.000056 Ang= 4.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722293. 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. SCF Done: E(RHF) = -231.671851558 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.021166558 0.028541321 -0.009072022 2 6 0.016770455 -0.001687361 0.015697096 3 1 0.005817526 -0.008255529 0.003082626 4 6 0.019623360 0.007630771 0.009483437 5 1 -0.004277193 0.003291942 -0.006135430 6 1 -0.002441833 -0.001317312 -0.007532950 7 6 -0.032342382 -0.008548977 0.015262594 8 1 -0.006662985 -0.004675370 -0.001043316 9 1 -0.003439727 -0.005311728 -0.004827010 10 1 0.009234572 0.003029620 -0.004323294 11 6 0.004174318 -0.034400563 0.009408593 12 1 -0.000538712 0.004038350 -0.002541729 13 1 0.000172107 0.005208150 0.000305937 14 6 0.019606821 0.017090957 -0.024744665 15 1 -0.001823162 -0.001393703 0.004692160 16 1 -0.002706607 -0.003240569 0.002287974 ------------------------------------------------------------------- Cartesian Forces: Max 0.034400563 RMS 0.012012238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026121165 RMS 0.006995697 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.38D-02 DEPred=-7.11D-02 R= 3.35D-01 Trust test= 3.35D-01 RLast= 3.25D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01188 0.01193 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03363 Eigenvalues --- 0.03385 0.05228 0.05454 0.10223 0.10252 Eigenvalues --- 0.13410 0.13416 0.15948 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16093 0.21869 0.22000 Eigenvalues --- 0.22211 0.27938 0.28404 0.28519 0.36821 Eigenvalues --- 0.37086 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52346 Eigenvalues --- 0.53930 0.90259 RFO step: Lambda=-5.55860433D-03 EMin= 2.36824043D-03 Quartic linear search produced a step of -0.22070. Iteration 1 RMS(Cart)= 0.08234380 RMS(Int)= 0.00208054 Iteration 2 RMS(Cart)= 0.00344790 RMS(Int)= 0.00013065 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00013061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91332 -0.01125 -0.00069 -0.02891 -0.02960 2.88372 R2 2.00496 0.00924 0.00376 0.01179 0.01555 2.02051 R3 2.53228 -0.02612 0.00633 -0.05067 -0.04434 2.48794 R4 2.98495 -0.00579 -0.01650 0.01351 -0.00299 2.98196 R5 2.02899 0.00552 -0.00154 0.01436 0.01282 2.04181 R6 2.03105 0.00686 -0.00199 0.01798 0.01599 2.04703 R7 2.91353 -0.01129 -0.00074 -0.02893 -0.02967 2.88386 R8 2.02899 0.00552 -0.00154 0.01435 0.01281 2.04180 R9 2.03106 0.00685 -0.00200 0.01798 0.01598 2.04703 R10 2.00474 0.00931 0.00381 0.01184 0.01565 2.02039 R11 2.53230 -0.02611 0.00632 -0.05064 -0.04432 2.48798 R12 2.02400 0.00122 -0.00044 0.00335 0.00292 2.02691 R13 2.02407 0.00184 -0.00046 0.00468 0.00422 2.02829 R14 2.02408 0.00184 -0.00046 0.00468 0.00422 2.02830 R15 2.02400 0.00122 -0.00044 0.00335 0.00292 2.02691 A1 2.11283 -0.01025 -0.00407 -0.03683 -0.04089 2.07193 A2 2.09655 0.01053 -0.00048 0.03711 0.03663 2.13319 A3 2.07374 -0.00030 0.00456 -0.00033 0.00424 2.07797 A4 2.08803 -0.01590 -0.03915 0.00300 -0.03621 2.05182 A5 1.85730 0.00462 0.01177 0.00148 0.01344 1.87074 A6 1.85916 0.00608 0.01136 -0.00147 0.01000 1.86916 A7 1.86372 0.00595 0.01035 0.01050 0.02088 1.88460 A8 1.87931 0.00397 0.00691 -0.00782 -0.00093 1.87837 A9 1.91250 -0.00472 -0.00041 -0.00667 -0.00651 1.90599 A10 2.08804 -0.01591 -0.03915 0.00296 -0.03626 2.05178 A11 1.86390 0.00582 0.01032 0.01015 0.02048 1.88438 A12 1.87911 0.00410 0.00696 -0.00740 -0.00047 1.87864 A13 1.85627 0.00473 0.01200 0.00223 0.01442 1.87069 A14 1.86020 0.00598 0.01113 -0.00221 0.00904 1.86923 A15 1.91249 -0.00472 -0.00041 -0.00669 -0.00653 1.90596 A16 2.11334 -0.01030 -0.00418 -0.03691 -0.04109 2.07225 A17 2.09628 0.01056 -0.00042 0.03711 0.03669 2.13298 A18 2.07350 -0.00027 0.00461 -0.00025 0.00436 2.07786 A19 2.09968 0.00280 -0.00117 0.01456 0.01339 2.11307 A20 2.09946 0.00343 -0.00112 0.01745 0.01633 2.11579 A21 2.08404 -0.00622 0.00229 -0.03201 -0.02973 2.05431 A22 2.09950 0.00343 -0.00113 0.01749 0.01636 2.11585 A23 2.09966 0.00280 -0.00116 0.01455 0.01338 2.11304 A24 2.08403 -0.00623 0.00229 -0.03203 -0.02975 2.05428 D1 0.55171 0.00058 -0.00620 -0.00793 -0.01415 0.53756 D2 2.66226 0.00154 -0.00977 0.00943 -0.00015 2.66211 D3 -1.58139 0.00127 0.00234 0.00177 0.00387 -1.57751 D4 -2.60282 -0.00013 -0.00335 -0.01266 -0.01598 -2.61881 D5 -0.49227 0.00083 -0.00691 0.00470 -0.00199 -0.49426 D6 1.54727 0.00056 0.00519 -0.00296 0.00204 1.54931 D7 -3.13328 0.00153 -0.00183 0.02815 0.02635 -3.10693 D8 0.00990 0.00130 -0.00218 0.02128 0.01913 0.02903 D9 -0.00434 0.00076 0.00096 0.02325 0.02417 0.01984 D10 3.13884 0.00054 0.00061 0.01638 0.01696 -3.12739 D11 0.01020 0.00001 -0.00032 -0.00083 -0.00116 0.00904 D12 2.11632 0.00029 -0.00291 0.01273 0.00983 2.12615 D13 -2.11420 -0.00013 0.00630 0.00643 0.01266 -2.10153 D14 -2.09715 -0.00023 0.00253 -0.01372 -0.01120 -2.10835 D15 0.00898 0.00005 -0.00005 -0.00016 -0.00021 0.00876 D16 2.06164 -0.00037 0.00915 -0.00646 0.00262 2.06427 D17 2.13335 0.00018 -0.00667 -0.00742 -0.01402 2.11932 D18 -2.04371 0.00046 -0.00926 0.00615 -0.00304 -2.04675 D19 0.00895 0.00005 -0.00005 -0.00015 -0.00020 0.00875 D20 -0.55144 -0.00062 0.00614 0.00610 0.01227 -0.53917 D21 2.60262 0.00009 0.00339 0.01175 0.01511 2.61773 D22 -2.66137 -0.00151 0.00957 -0.01137 -0.00198 -2.66335 D23 0.49269 -0.00080 0.00682 -0.00572 0.00086 0.49355 D24 1.58228 -0.00123 -0.00254 -0.00370 -0.00599 1.57629 D25 -1.54684 -0.00053 -0.00529 0.00195 -0.00315 -1.54999 D26 -0.00959 -0.00130 0.00212 -0.02172 -0.01964 -0.02923 D27 3.13355 -0.00152 0.00178 -0.02858 -0.02684 3.10671 D28 -3.13900 -0.00054 -0.00057 -0.01593 -0.01646 3.12772 D29 0.00414 -0.00076 -0.00091 -0.02279 -0.02367 -0.01953 Item Value Threshold Converged? Maximum Force 0.026121 0.000450 NO RMS Force 0.006996 0.000300 NO Maximum Displacement 0.225630 0.001800 NO RMS Displacement 0.083703 0.001200 NO Predicted change in Energy=-2.848664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.647874 0.249430 -0.009425 2 6 0 1.502128 -0.621387 -0.516988 3 1 0 3.442509 -0.213715 0.535785 4 6 0 1.122666 -1.896321 0.331884 5 1 0 0.626796 0.008705 -0.581928 6 1 0 1.773620 -0.957640 -1.510286 7 6 0 1.920927 -2.159723 1.605578 8 1 0 0.084445 -1.809239 0.618133 9 1 0 1.244947 -2.763474 -0.305697 10 1 0 2.943305 -1.849446 1.644760 11 6 0 2.697421 1.545649 -0.234582 12 1 0 3.527350 2.134924 0.103701 13 1 0 1.912497 2.048374 -0.766741 14 6 0 1.397588 -2.770016 2.648196 15 1 0 0.371545 -3.085080 2.651471 16 1 0 1.984617 -2.974021 3.522407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526001 0.000000 3 H 1.069207 2.244907 0.000000 4 C 2.654619 1.577983 2.873049 0.000000 5 H 2.114347 1.080480 3.037596 2.170267 0.000000 6 H 2.115165 1.083243 2.743177 2.167592 1.763768 7 C 2.990102 2.654648 2.691954 1.526073 3.340963 8 H 3.347106 2.170096 3.718746 1.080474 2.244819 9 H 3.336702 2.167792 3.469675 1.083244 2.853662 10 H 2.688659 2.873721 2.038294 2.245121 3.711748 11 C 1.316562 2.490889 2.060094 3.827257 2.601987 12 H 2.083593 3.476209 2.389561 4.699522 3.661162 13 H 2.085787 2.712638 3.025650 4.170303 2.418147 14 C 4.212270 3.826999 3.895979 2.490829 4.330024 15 H 4.835391 4.169788 4.706557 2.712529 4.482357 16 H 4.827461 4.699403 4.320260 3.476181 5.252227 6 7 8 9 10 6 H 0.000000 7 C 3.342950 0.000000 8 H 2.847579 2.114368 0.000000 9 H 2.234182 2.115286 1.763743 0.000000 10 H 3.481062 1.069142 3.037871 2.743018 0.000000 11 C 2.957581 4.209385 4.337055 4.547888 3.888323 12 H 3.904417 4.824959 5.260671 5.419527 4.311749 13 H 3.099720 4.830741 4.487854 4.879761 4.697968 14 C 4.551822 1.316584 2.601652 2.957842 2.059994 15 H 4.879758 2.085848 2.417573 3.100177 3.025593 16 H 5.425708 2.083595 3.660898 3.904589 2.389416 11 12 13 14 15 11 C 0.000000 12 H 1.072596 0.000000 13 H 1.073327 1.836548 0.000000 14 C 5.350228 5.921890 5.928222 0.000000 15 H 5.931497 6.610498 6.356970 1.073332 0.000000 16 H 5.920344 6.337893 6.605032 1.072597 1.836536 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 1.495855 -0.378049 -0.254246 2 6 0 0.788703 0.958183 -0.046651 3 1 0 1.021490 -1.121861 -0.858336 4 6 0 -0.789273 0.957614 -0.051285 5 1 0 1.119295 1.349957 0.904485 6 1 0 1.118744 1.619520 -0.838561 7 6 0 -1.494243 -0.381061 -0.250951 8 1 0 -1.125489 1.357486 0.894488 9 1 0 -1.115391 1.611695 -0.850811 10 1 0 -1.016756 -1.129546 -0.846635 11 6 0 2.674730 -0.637530 0.271357 12 1 0 3.169311 -1.571384 0.087599 13 1 0 3.176344 0.078790 0.893691 14 6 0 -2.675498 -0.636884 0.271146 15 1 0 -3.180617 0.084294 0.884986 16 1 0 -3.168580 -1.572593 0.092873 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2551552 1.6985623 1.4870192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5903134102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.013092 -0.000044 -0.000003 Ang= -1.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722639. 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. SCF Done: E(RHF) = -231.676413666 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.008093100 0.000967951 -0.000257714 2 6 0.007758080 -0.002605481 0.008784932 3 1 0.002389519 -0.002409863 -0.001695344 4 6 0.010274861 0.005410655 0.003451840 5 1 -0.001081174 -0.000193214 -0.004950288 6 1 -0.002987238 0.001014766 -0.002188390 7 6 -0.007742141 0.002560633 -0.001371079 8 1 -0.002139265 -0.003860681 -0.002598664 9 1 -0.003526708 -0.001088350 -0.000811211 10 1 0.002623962 -0.001586890 -0.002155768 11 6 0.001852758 -0.002985675 0.001845833 12 1 -0.000707414 0.002283929 -0.000835337 13 1 0.000458032 0.002717812 0.000125405 14 6 0.003284787 0.001818551 -0.001318815 15 1 -0.000629998 -0.000891895 0.002530671 16 1 -0.001734961 -0.001152248 0.001443927 ------------------------------------------------------------------- Cartesian Forces: Max 0.010274861 RMS 0.003520300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004421917 RMS 0.001772042 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= -4.56D-03 DEPred=-2.85D-03 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 5.0454D-01 4.7749D-01 Trust test= 1.60D+00 RLast= 1.59D-01 DXMaxT set to 4.77D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01219 0.01225 Eigenvalues --- 0.02681 0.02681 0.02681 0.02739 0.03545 Eigenvalues --- 0.03553 0.05253 0.05490 0.09917 0.09949 Eigenvalues --- 0.13222 0.13270 0.14708 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16092 0.20732 0.22000 Eigenvalues --- 0.22153 0.27825 0.28352 0.28519 0.36698 Eigenvalues --- 0.37151 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37489 0.51542 Eigenvalues --- 0.53930 0.74662 RFO step: Lambda=-4.21161876D-03 EMin= 2.36817443D-03 Quartic linear search produced a step of 0.15232. Iteration 1 RMS(Cart)= 0.16289700 RMS(Int)= 0.00991268 Iteration 2 RMS(Cart)= 0.01454919 RMS(Int)= 0.00017626 Iteration 3 RMS(Cart)= 0.00013637 RMS(Int)= 0.00013064 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88372 -0.00302 -0.00451 -0.00854 -0.01305 2.87067 R2 2.02051 0.00196 0.00237 0.00596 0.00833 2.02884 R3 2.48794 0.00185 -0.00675 0.01254 0.00578 2.49372 R4 2.98196 -0.00152 -0.00046 -0.01497 -0.01543 2.96653 R5 2.04181 0.00106 0.00195 0.00081 0.00276 2.04457 R6 2.04703 0.00094 0.00244 -0.00020 0.00223 2.04926 R7 2.88386 -0.00305 -0.00452 -0.00868 -0.01319 2.87067 R8 2.04180 0.00106 0.00195 0.00079 0.00275 2.04455 R9 2.04703 0.00095 0.00243 -0.00018 0.00225 2.04929 R10 2.02039 0.00197 0.00238 0.00602 0.00840 2.02879 R11 2.48798 0.00184 -0.00675 0.01251 0.00576 2.49375 R12 2.02691 0.00044 0.00044 0.00077 0.00121 2.02812 R13 2.02829 0.00088 0.00064 0.00192 0.00257 2.03086 R14 2.02830 0.00087 0.00064 0.00191 0.00255 2.03086 R15 2.02691 0.00045 0.00044 0.00077 0.00122 2.02813 A1 2.07193 -0.00345 -0.00623 -0.01733 -0.02387 2.04806 A2 2.13319 0.00440 0.00558 0.01722 0.02247 2.15565 A3 2.07797 -0.00096 0.00065 -0.00050 -0.00020 2.07777 A4 2.05182 -0.00120 -0.00552 -0.01744 -0.02285 2.02897 A5 1.87074 0.00117 0.00205 0.01558 0.01768 1.88842 A6 1.86916 0.00090 0.00152 0.02076 0.02232 1.89148 A7 1.88460 0.00026 0.00318 0.00166 0.00496 1.88956 A8 1.87837 0.00132 -0.00014 0.01800 0.01796 1.89633 A9 1.90599 -0.00271 -0.00099 -0.04262 -0.04363 1.86236 A10 2.05178 -0.00119 -0.00552 -0.01736 -0.02278 2.02900 A11 1.88438 0.00025 0.00312 0.00130 0.00454 1.88892 A12 1.87864 0.00132 -0.00007 0.01833 0.01835 1.89699 A13 1.87069 0.00113 0.00220 0.01479 0.01703 1.88772 A14 1.86923 0.00094 0.00138 0.02147 0.02289 1.89212 A15 1.90596 -0.00271 -0.00099 -0.04258 -0.04359 1.86236 A16 2.07225 -0.00348 -0.00626 -0.01757 -0.02412 2.04813 A17 2.13298 0.00442 0.00559 0.01739 0.02267 2.15565 A18 2.07786 -0.00095 0.00066 -0.00042 -0.00007 2.07779 A19 2.11307 0.00162 0.00204 0.00863 0.01065 2.12372 A20 2.11579 0.00182 0.00249 0.00968 0.01215 2.12794 A21 2.05431 -0.00344 -0.00453 -0.01825 -0.02280 2.03151 A22 2.11585 0.00182 0.00249 0.00965 0.01212 2.12797 A23 2.11304 0.00162 0.00204 0.00866 0.01067 2.12371 A24 2.05428 -0.00344 -0.00453 -0.01824 -0.02280 2.03148 D1 0.53756 0.00198 -0.00216 0.21721 0.21493 0.75249 D2 2.66211 0.00244 -0.00002 0.21996 0.21975 2.88186 D3 -1.57751 0.00034 0.00059 0.18879 0.18930 -1.38822 D4 -2.61881 0.00114 -0.00243 0.16868 0.16638 -2.45242 D5 -0.49426 0.00161 -0.00030 0.17143 0.17120 -0.32306 D6 1.54931 -0.00050 0.00031 0.14026 0.14074 1.69005 D7 -3.10693 0.00042 0.00401 0.01548 0.01967 -3.08726 D8 0.02903 0.00074 0.00291 0.02871 0.03180 0.06083 D9 0.01984 -0.00043 0.00368 -0.03335 -0.02985 -0.01001 D10 -3.12739 -0.00012 0.00258 -0.02012 -0.01772 3.13808 D11 0.00904 0.00008 -0.00018 0.00757 0.00740 0.01644 D12 2.12615 0.00095 0.00150 0.01613 0.01764 2.14379 D13 -2.10153 -0.00140 0.00193 -0.02352 -0.02160 -2.12313 D14 -2.10835 -0.00085 -0.00171 -0.00226 -0.00398 -2.11232 D15 0.00876 0.00002 -0.00003 0.00629 0.00626 0.01503 D16 2.06427 -0.00232 0.00040 -0.03336 -0.03297 2.03130 D17 2.11932 0.00150 -0.00214 0.03742 0.03528 2.15460 D18 -2.04675 0.00237 -0.00046 0.04597 0.04552 -2.00123 D19 0.00875 0.00002 -0.00003 0.00632 0.00629 0.01504 D20 -0.53917 -0.00197 0.00187 -0.21290 -0.21092 -0.75009 D21 2.61773 -0.00116 0.00230 -0.16672 -0.16456 2.45318 D22 -2.66335 -0.00240 -0.00030 -0.21460 -0.21472 -2.87807 D23 0.49355 -0.00159 0.00013 -0.16842 -0.16835 0.32520 D24 1.57629 -0.00029 -0.00091 -0.18343 -0.18426 1.39203 D25 -1.54999 0.00051 -0.00048 -0.13725 -0.13790 -1.68789 D26 -0.02923 -0.00072 -0.00299 -0.02762 -0.03078 -0.06001 D27 3.10671 -0.00041 -0.00409 -0.01429 -0.01856 3.08815 D28 3.12772 0.00010 -0.00251 0.01886 0.01652 -3.13894 D29 -0.01953 0.00042 -0.00360 0.03218 0.02875 0.00922 Item Value Threshold Converged? Maximum Force 0.004422 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.615068 0.001800 NO RMS Displacement 0.166341 0.001200 NO Predicted change in Energy=-3.087901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.647463 0.189262 -0.030807 2 6 0 1.521794 -0.672448 -0.576679 3 1 0 3.514987 -0.315800 0.349931 4 6 0 1.147322 -1.941991 0.267336 5 1 0 0.638399 -0.054834 -0.670289 6 1 0 1.788675 -0.988710 -1.579039 7 6 0 1.937406 -2.155048 1.547184 8 1 0 0.098380 -1.879719 0.525032 9 1 0 1.263263 -2.821002 -0.357082 10 1 0 2.997670 -1.991731 1.505262 11 6 0 2.638210 1.508366 -0.066619 12 1 0 3.471265 2.087567 0.283210 13 1 0 1.795922 2.060761 -0.441261 14 6 0 1.400052 -2.590061 2.671215 15 1 0 0.344828 -2.771392 2.763752 16 1 0 1.994599 -2.776202 3.545121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519095 0.000000 3 H 1.073614 2.226796 0.000000 4 C 2.623271 1.569818 2.873526 0.000000 5 H 2.122466 1.081941 3.063284 2.167834 0.000000 6 H 2.126537 1.084423 2.674675 2.174668 1.738128 7 C 2.913765 2.623286 2.702778 1.519091 3.318961 8 H 3.329784 2.167344 3.761610 1.081927 2.247358 9 H 3.329287 2.175166 3.441826 1.084436 2.853110 10 H 2.690517 2.872838 2.100275 2.226819 3.748434 11 C 1.319622 2.502497 2.066357 3.773491 2.609072 12 H 2.093040 3.486764 2.404690 4.651698 3.677523 13 H 2.096689 2.750257 3.037962 4.116408 2.422408 14 C 4.072050 3.773708 3.877315 2.502499 4.262996 15 H 4.677303 4.116952 4.680425 2.750272 4.388452 16 H 4.691212 4.651727 4.309803 3.486783 5.197577 6 7 8 9 10 6 H 0.000000 7 C 3.340020 0.000000 8 H 2.842202 2.121938 0.000000 9 H 2.264184 2.127015 1.738129 0.000000 10 H 3.461305 1.073587 3.062561 2.676599 0.000000 11 C 3.040479 4.063999 4.275500 4.551733 3.853661 12 H 3.970209 4.685097 5.212887 5.420267 4.284668 13 H 3.254822 4.663366 4.398040 4.911458 4.653584 14 C 4.558510 1.319633 2.608647 3.040170 2.066356 15 H 4.911465 2.096718 2.422330 3.253551 3.037967 16 H 5.430889 2.093049 3.676991 3.970396 2.404698 11 12 13 14 15 11 C 0.000000 12 H 1.073236 0.000000 13 H 1.074684 1.825473 0.000000 14 C 5.081916 5.645590 5.610202 0.000000 15 H 5.620225 6.287860 5.977248 1.074683 0.000000 16 H 5.640605 6.039607 6.271119 1.073241 1.825460 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 1.459018 -0.313077 -0.324718 2 6 0 0.784337 1.010311 -0.006754 3 1 0 1.057892 -0.888361 -1.137610 4 6 0 -0.785455 1.009223 -0.015825 5 1 0 1.117548 1.333226 0.970637 6 1 0 1.134745 1.751798 -0.716250 7 6 0 -1.454734 -0.320188 -0.319748 8 1 0 -1.129702 1.346358 0.952886 9 1 0 -1.129278 1.739291 -0.740246 10 1 0 -1.042176 -0.909247 -1.116864 11 6 0 2.539584 -0.747550 0.295775 12 1 0 3.020901 -1.664548 0.014199 13 1 0 2.981734 -0.207126 1.112715 14 6 0 -2.542331 -0.745612 0.294726 15 1 0 -2.995473 -0.191805 1.096538 16 1 0 -3.018698 -1.668230 0.023256 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2344997 1.8251127 1.5705503 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6906711794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999115 -0.042063 0.000217 -0.000082 Ang= -4.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722639. 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. SCF Done: E(RHF) = -231.679810310 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.001715774 0.004063342 -0.004067219 2 6 0.001647914 0.001362482 0.003438019 3 1 0.000021904 0.000093320 -0.001553532 4 6 0.001803586 0.001864266 0.003010552 5 1 -0.000282763 0.001167716 -0.001054687 6 1 0.001279209 -0.000659807 -0.000380097 7 6 -0.004112486 -0.003929896 0.001461523 8 1 -0.001034501 -0.001258099 0.000327340 9 1 0.001432400 -0.000623954 -0.000332727 10 1 -0.000468634 -0.001402851 -0.000510690 11 6 -0.000436851 -0.004240651 0.002178899 12 1 -0.000036542 0.000171364 0.000049957 13 1 0.000092858 0.000018377 0.000087011 14 6 0.001808458 0.003354506 -0.002887858 15 1 0.000087218 0.000018819 0.000081060 16 1 -0.000085997 0.000001065 0.000152450 ------------------------------------------------------------------- Cartesian Forces: Max 0.004240651 RMS 0.001845647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004110166 RMS 0.001309070 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 DE= -3.40D-03 DEPred=-3.09D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-01 DXNew= 8.0304D-01 1.9630D+00 Trust test= 1.10D+00 RLast= 6.54D-01 DXMaxT set to 8.03D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00237 0.00237 0.01240 0.01450 Eigenvalues --- 0.02681 0.02681 0.02682 0.02739 0.03570 Eigenvalues --- 0.03613 0.05224 0.06274 0.09793 0.09846 Eigenvalues --- 0.13072 0.13153 0.14815 0.15981 0.16000 Eigenvalues --- 0.16000 0.16001 0.16307 0.20298 0.22005 Eigenvalues --- 0.22023 0.27801 0.28128 0.28519 0.36698 Eigenvalues --- 0.37187 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37287 0.37486 0.52083 Eigenvalues --- 0.53930 0.81030 RFO step: Lambda=-2.72943202D-03 EMin= 1.33605860D-03 Quartic linear search produced a step of 0.79718. Iteration 1 RMS(Cart)= 0.19335718 RMS(Int)= 0.04682860 Iteration 2 RMS(Cart)= 0.09879047 RMS(Int)= 0.00348285 Iteration 3 RMS(Cart)= 0.00502643 RMS(Int)= 0.00012513 Iteration 4 RMS(Cart)= 0.00001240 RMS(Int)= 0.00012481 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87067 -0.00266 -0.01040 -0.01023 -0.02063 2.85004 R2 2.02884 -0.00058 0.00664 -0.00144 0.00520 2.03403 R3 2.49372 -0.00411 0.00461 -0.00701 -0.00240 2.49132 R4 2.96653 0.00243 -0.01230 0.00266 -0.00964 2.95688 R5 2.04457 0.00099 0.00220 0.00188 0.00408 2.04866 R6 2.04926 0.00086 0.00178 0.00115 0.00293 2.05219 R7 2.87067 -0.00260 -0.01052 -0.00994 -0.02046 2.85021 R8 2.04455 0.00101 0.00219 0.00196 0.00415 2.04869 R9 2.04929 0.00085 0.00180 0.00112 0.00291 2.05220 R10 2.02879 -0.00066 0.00670 -0.00171 0.00498 2.03377 R11 2.49375 -0.00411 0.00459 -0.00701 -0.00242 2.49133 R12 2.02812 0.00008 0.00096 -0.00026 0.00070 2.02882 R13 2.03086 -0.00009 0.00204 -0.00118 0.00086 2.03172 R14 2.03086 -0.00008 0.00203 -0.00114 0.00090 2.03175 R15 2.02813 0.00008 0.00097 -0.00028 0.00069 2.02882 A1 2.04806 -0.00082 -0.01903 -0.00304 -0.02247 2.02559 A2 2.15565 0.00112 0.01791 0.00233 0.01985 2.17551 A3 2.07777 -0.00028 -0.00016 0.00439 0.00384 2.08162 A4 2.02897 0.00352 -0.01821 -0.00583 -0.02387 2.00510 A5 1.88842 -0.00120 0.01409 -0.00140 0.01277 1.90119 A6 1.89148 -0.00175 0.01780 -0.01285 0.00509 1.89657 A7 1.88956 -0.00085 0.00395 0.00561 0.00969 1.89925 A8 1.89633 -0.00039 0.01432 0.00061 0.01503 1.91136 A9 1.86236 0.00046 -0.03478 0.01600 -0.01884 1.84352 A10 2.02900 0.00347 -0.01816 -0.00608 -0.02408 2.00492 A11 1.88892 -0.00083 0.00362 0.00541 0.00915 1.89806 A12 1.89699 -0.00039 0.01463 0.00085 0.01559 1.91258 A13 1.88772 -0.00122 0.01358 -0.00171 0.01193 1.89965 A14 1.89212 -0.00168 0.01825 -0.01205 0.00634 1.89846 A15 1.86236 0.00045 -0.03475 0.01572 -0.01908 1.84328 A16 2.04813 -0.00073 -0.01922 -0.00249 -0.02208 2.02606 A17 2.15565 0.00106 0.01807 0.00190 0.01961 2.17526 A18 2.07779 -0.00031 -0.00006 0.00405 0.00363 2.08142 A19 2.12372 0.00015 0.00849 -0.00214 0.00632 2.13004 A20 2.12794 0.00000 0.00968 -0.00371 0.00594 2.13388 A21 2.03151 -0.00015 -0.01818 0.00585 -0.01236 2.01916 A22 2.12797 0.00001 0.00966 -0.00361 0.00602 2.13399 A23 2.12371 0.00014 0.00851 -0.00223 0.00625 2.12996 A24 2.03148 -0.00016 -0.01817 0.00584 -0.01236 2.01912 D1 0.75249 0.00105 0.17134 0.12093 0.29230 1.04480 D2 2.88186 0.00144 0.17518 0.12314 0.29825 -3.10308 D3 -1.38822 0.00045 0.15090 0.13452 0.28543 -1.10278 D4 -2.45242 0.00146 0.13264 0.18957 0.32226 -2.13016 D5 -0.32306 0.00186 0.13648 0.19178 0.32821 0.00515 D6 1.69005 0.00087 0.11220 0.20316 0.31539 2.00545 D7 -3.08726 -0.00026 0.01568 -0.03913 -0.02343 -3.11070 D8 0.06083 -0.00016 0.02535 -0.03848 -0.01311 0.04772 D9 -0.01001 0.00015 -0.02380 0.03036 0.00655 -0.00346 D10 3.13808 0.00024 -0.01412 0.03101 0.01687 -3.12823 D11 0.01644 0.00012 0.00590 0.01515 0.02104 0.03748 D12 2.14379 0.00028 0.01406 0.01293 0.02701 2.17080 D13 -2.12313 0.00016 -0.01722 0.03480 0.01766 -2.10547 D14 -2.11232 -0.00010 -0.00317 0.01664 0.01345 -2.09888 D15 0.01503 0.00006 0.00499 0.01442 0.01942 0.03444 D16 2.03130 -0.00005 -0.02628 0.03629 0.01006 2.04136 D17 2.15460 0.00001 0.02812 -0.00554 0.02251 2.17712 D18 -2.00123 0.00017 0.03629 -0.00776 0.02848 -1.97275 D19 0.01504 0.00005 0.00501 0.01412 0.01913 0.03417 D20 -0.75009 -0.00105 -0.16814 -0.11926 -0.28742 -1.03750 D21 2.45318 -0.00145 -0.13118 -0.18548 -0.31670 2.13647 D22 -2.87807 -0.00141 -0.17117 -0.12080 -0.29190 3.11322 D23 0.32520 -0.00181 -0.13421 -0.18702 -0.32118 0.00401 D24 1.39203 -0.00043 -0.14689 -0.13211 -0.27902 1.11301 D25 -1.68789 -0.00083 -0.10993 -0.19833 -0.30830 -1.99620 D26 -0.06001 0.00017 -0.02454 0.03778 0.01322 -0.04679 D27 3.08815 0.00025 -0.01479 0.03767 0.02286 3.11101 D28 -3.13894 -0.00022 0.01317 -0.02929 -0.01610 3.12814 D29 0.00922 -0.00015 0.02292 -0.02940 -0.00647 0.00275 Item Value Threshold Converged? Maximum Force 0.004110 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 1.109192 0.001800 NO RMS Displacement 0.285439 0.001200 NO Predicted change in Energy=-3.457728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.652543 0.101881 -0.094307 2 6 0 1.541295 -0.742219 -0.666337 3 1 0 3.603691 -0.387304 0.026424 4 6 0 1.179103 -2.011360 0.174157 5 1 0 0.653728 -0.129119 -0.774085 6 1 0 1.814893 -1.040466 -1.674074 7 6 0 1.961689 -2.169402 1.453786 8 1 0 0.121747 -1.981921 0.411753 9 1 0 1.317670 -2.901393 -0.432461 10 1 0 3.030529 -2.239432 1.349224 11 6 0 2.538564 1.376573 0.222267 12 1 0 3.366296 1.945513 0.601472 13 1 0 1.609091 1.909393 0.132200 14 6 0 1.424441 -2.259903 2.654298 15 1 0 0.364175 -2.184433 2.815864 16 1 0 2.020781 -2.399390 3.536086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508176 0.000000 3 H 1.076364 2.204395 0.000000 4 C 2.590152 1.564716 2.921987 0.000000 5 H 2.123845 1.084102 3.067532 2.172099 0.000000 6 H 2.121857 1.085974 2.553059 2.182389 1.728825 7 C 2.834183 2.590078 2.812366 1.508266 3.291948 8 H 3.317115 2.171234 3.849053 1.084121 2.263203 9 H 3.303920 2.183287 3.428864 1.085977 2.871068 10 H 2.776401 2.919238 2.347060 2.204672 3.822440 11 C 1.318351 2.504684 2.069810 3.650827 2.610063 12 H 2.095836 3.487387 2.414347 4.541284 3.681613 13 H 2.099332 2.770073 3.043753 3.944484 2.426850 14 C 3.826367 3.652894 3.893774 2.504608 4.109507 15 H 4.351201 3.948584 4.637360 2.769959 4.146792 16 H 4.453676 4.542740 4.344171 3.487342 5.059697 6 7 8 9 10 6 H 0.000000 7 C 3.328596 0.000000 8 H 2.846709 2.122820 0.000000 9 H 2.291699 2.123322 1.728687 0.000000 10 H 3.472121 1.076224 3.066949 2.558609 0.000000 11 C 3.156245 3.797810 4.142027 4.496693 3.819366 12 H 4.062146 4.430789 5.097826 5.362685 4.264462 13 H 3.465060 4.302032 4.175244 4.852569 4.551305 14 C 4.513788 1.318353 2.608312 3.154519 2.069579 15 H 4.855181 2.099412 2.424775 3.460462 3.043600 16 H 5.388398 2.095796 3.679955 4.061495 2.414031 11 12 13 14 15 11 C 0.000000 12 H 1.073606 0.000000 13 H 1.075141 1.819145 0.000000 14 C 4.514421 5.066598 4.876279 0.000000 15 H 4.912787 5.565314 5.050869 1.075157 0.000000 16 H 5.050484 5.412999 5.506499 1.073605 1.819140 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 1.424900 -0.175887 -0.417319 2 6 0 0.781599 1.083944 0.105733 3 1 0 1.200339 -0.432746 -1.438179 4 6 0 -0.782901 1.084041 0.079755 5 1 0 1.114469 1.252337 1.123631 6 1 0 1.153948 1.928008 -0.467200 7 6 0 -1.409219 -0.195007 -0.416861 8 1 0 -1.148045 1.287321 1.080088 9 1 0 -1.136701 1.907523 -0.533474 10 1 0 -1.145828 -0.493804 -1.416663 11 6 0 2.250990 -0.937594 0.272193 12 1 0 2.707410 -1.812070 -0.151604 13 1 0 2.499407 -0.732893 1.298017 14 6 0 -2.263419 -0.927118 0.270461 15 1 0 -2.551145 -0.680474 1.276614 16 1 0 -2.705560 -1.817479 -0.134997 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9298025 2.1291937 1.7461105 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1891980233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997197 -0.074805 0.001170 0.000230 Ang= -8.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722849. 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. SCF Done: E(RHF) = -231.682591464 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 0.002003304 0.004301833 -0.000194671 2 6 -0.002610802 0.003633797 -0.003762843 3 1 -0.000344353 0.000880111 -0.000794917 4 6 -0.004614497 -0.003601640 0.000761679 5 1 0.000392407 0.000654594 0.001742923 6 1 0.001684822 -0.001799988 0.000838355 7 6 0.000005203 -0.001935401 0.004265190 8 1 0.000362710 0.000966278 0.001048725 9 1 0.002761511 0.000649308 -0.000571938 10 1 -0.000932188 -0.000876578 0.000363618 11 6 -0.000582932 -0.002084006 0.001002051 12 1 0.000504861 -0.000935378 0.000011823 13 1 -0.000035152 -0.001061537 -0.001138720 14 6 0.000453154 0.001702594 -0.001519282 15 1 0.000132385 -0.000623955 -0.001388323 16 1 0.000819568 0.000129969 -0.000663670 ------------------------------------------------------------------- Cartesian Forces: Max 0.004614497 RMS 0.001802044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004378980 RMS 0.001252020 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= -2.78D-03 DEPred=-3.46D-03 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.3505D+00 3.1794D+00 Trust test= 8.04D-01 RLast= 1.06D+00 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00237 0.00281 0.01251 0.01475 Eigenvalues --- 0.02681 0.02682 0.02701 0.02753 0.03653 Eigenvalues --- 0.03687 0.05209 0.06484 0.09630 0.09734 Eigenvalues --- 0.13045 0.13096 0.15101 0.15995 0.16000 Eigenvalues --- 0.16000 0.16003 0.16396 0.20341 0.21948 Eigenvalues --- 0.22002 0.27836 0.28288 0.28519 0.36715 Eigenvalues --- 0.37200 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37275 0.37505 0.51691 Eigenvalues --- 0.53930 0.76814 RFO step: Lambda=-6.17465791D-04 EMin= 2.20504766D-03 Quartic linear search produced a step of 0.15038. Iteration 1 RMS(Cart)= 0.07170575 RMS(Int)= 0.00197483 Iteration 2 RMS(Cart)= 0.00277257 RMS(Int)= 0.00002584 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00002565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85004 0.00133 -0.00310 0.00695 0.00385 2.85389 R2 2.03403 -0.00079 0.00078 -0.00081 -0.00003 2.03400 R3 2.49132 -0.00397 -0.00036 -0.00408 -0.00444 2.48688 R4 2.95688 0.00438 -0.00145 0.01096 0.00951 2.96639 R5 2.04866 -0.00012 0.00061 -0.00126 -0.00065 2.04801 R6 2.05219 0.00014 0.00044 -0.00051 -0.00007 2.05212 R7 2.85021 0.00131 -0.00308 0.00679 0.00372 2.85393 R8 2.04869 -0.00010 0.00062 -0.00120 -0.00057 2.04812 R9 2.05220 0.00014 0.00044 -0.00051 -0.00007 2.05213 R10 2.03377 -0.00090 0.00075 -0.00107 -0.00032 2.03344 R11 2.49133 -0.00391 -0.00036 -0.00396 -0.00432 2.48701 R12 2.02882 -0.00010 0.00011 -0.00036 -0.00025 2.02857 R13 2.03172 -0.00040 0.00013 -0.00102 -0.00089 2.03083 R14 2.03175 -0.00038 0.00013 -0.00098 -0.00084 2.03091 R15 2.02882 -0.00011 0.00010 -0.00037 -0.00026 2.02856 A1 2.02559 0.00077 -0.00338 0.00323 -0.00017 2.02542 A2 2.17551 -0.00087 0.00299 -0.00426 -0.00130 2.17420 A3 2.08162 0.00010 0.00058 0.00078 0.00134 2.08296 A4 2.00510 0.00291 -0.00359 -0.00140 -0.00502 2.00008 A5 1.90119 -0.00129 0.00192 -0.00198 -0.00004 1.90114 A6 1.89657 -0.00094 0.00077 -0.00256 -0.00186 1.89471 A7 1.89925 -0.00076 0.00146 0.00064 0.00212 1.90137 A8 1.91136 -0.00166 0.00226 -0.01204 -0.00982 1.90154 A9 1.84352 0.00168 -0.00283 0.01926 0.01644 1.85995 A10 2.00492 0.00285 -0.00362 -0.00164 -0.00529 1.99963 A11 1.89806 -0.00076 0.00138 0.00023 0.00162 1.89968 A12 1.91258 -0.00160 0.00234 -0.01112 -0.00880 1.90377 A13 1.89965 -0.00130 0.00179 -0.00245 -0.00065 1.89901 A14 1.89846 -0.00091 0.00095 -0.00211 -0.00122 1.89724 A15 1.84328 0.00165 -0.00287 0.01904 0.01618 1.85946 A16 2.02606 0.00085 -0.00332 0.00350 0.00016 2.02621 A17 2.17526 -0.00097 0.00295 -0.00465 -0.00172 2.17354 A18 2.08142 0.00012 0.00055 0.00087 0.00139 2.08282 A19 2.13004 -0.00055 0.00095 -0.00332 -0.00243 2.12760 A20 2.13388 -0.00102 0.00089 -0.00621 -0.00538 2.12850 A21 2.01916 0.00158 -0.00186 0.00984 0.00792 2.02707 A22 2.13399 -0.00100 0.00091 -0.00611 -0.00526 2.12873 A23 2.12996 -0.00056 0.00094 -0.00337 -0.00249 2.12748 A24 2.01912 0.00157 -0.00186 0.00976 0.00785 2.02697 D1 1.04480 0.00001 0.04396 0.03588 0.07986 1.12465 D2 -3.10308 0.00006 0.04485 0.03423 0.07909 -3.02399 D3 -1.10278 0.00086 0.04292 0.05459 0.09753 -1.00525 D4 -2.13016 0.00011 0.04846 0.02704 0.07550 -2.05467 D5 0.00515 0.00015 0.04936 0.02539 0.07473 0.07988 D6 2.00545 0.00095 0.04743 0.04575 0.09316 2.09861 D7 -3.11070 -0.00017 -0.00352 0.00089 -0.00265 -3.11335 D8 0.04772 -0.00072 -0.00197 -0.02182 -0.02380 0.02392 D9 -0.00346 -0.00006 0.00098 -0.00818 -0.00718 -0.01064 D10 -3.12823 -0.00061 0.00254 -0.03089 -0.02833 3.12662 D11 0.03748 0.00018 0.00316 0.04775 0.05091 0.08839 D12 2.17080 -0.00011 0.00406 0.04360 0.04765 2.21845 D13 -2.10547 0.00057 0.00266 0.06040 0.06302 -2.04245 D14 -2.09888 0.00042 0.00202 0.05082 0.05285 -2.04603 D15 0.03444 0.00013 0.00292 0.04666 0.04958 0.08403 D16 2.04136 0.00081 0.00151 0.06346 0.06496 2.10631 D17 2.17712 -0.00026 0.00339 0.03404 0.03746 2.21458 D18 -1.97275 -0.00055 0.00428 0.02988 0.03419 -1.93856 D19 0.03417 0.00013 0.00288 0.04668 0.04956 0.08373 D20 -1.03750 -0.00006 -0.04322 -0.04126 -0.08450 -1.12200 D21 2.13647 -0.00014 -0.04763 -0.03117 -0.07879 2.05769 D22 3.11322 -0.00007 -0.04390 -0.03855 -0.08245 3.03077 D23 0.00401 -0.00014 -0.04830 -0.02846 -0.07674 -0.07273 D24 1.11301 -0.00085 -0.04196 -0.05864 -0.10061 1.01240 D25 -1.99620 -0.00092 -0.04636 -0.04855 -0.09490 -2.09110 D26 -0.04679 0.00069 0.00199 0.02014 0.02214 -0.02465 D27 3.11101 0.00015 0.00344 -0.00163 0.00182 3.11283 D28 3.12814 0.00060 -0.00242 0.03048 0.02805 -3.12700 D29 0.00275 0.00007 -0.00097 0.00871 0.00773 0.01048 Item Value Threshold Converged? Maximum Force 0.004379 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.274211 0.001800 NO RMS Displacement 0.071707 0.001200 NO Predicted change in Energy=-4.340811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.656436 0.088643 -0.121588 2 6 0 1.529713 -0.747503 -0.680244 3 1 0 3.626344 -0.377642 -0.102139 4 6 0 1.191379 -2.031282 0.157338 5 1 0 0.640362 -0.132902 -0.756759 6 1 0 1.788712 -1.044715 -1.692095 7 6 0 1.963884 -2.160246 1.448619 8 1 0 0.131269 -2.032847 0.382780 9 1 0 1.379489 -2.911371 -0.450383 10 1 0 3.029230 -2.277709 1.353085 11 6 0 2.530116 1.331810 0.291258 12 1 0 3.366811 1.895633 0.657846 13 1 0 1.584616 1.842451 0.277307 14 6 0 1.417960 -2.178593 2.645975 15 1 0 0.357590 -2.078416 2.789446 16 1 0 2.006325 -2.298292 3.535822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510212 0.000000 3 H 1.076347 2.206097 0.000000 4 C 2.591963 1.569746 2.954811 0.000000 5 H 2.125342 1.083759 3.066678 2.177851 0.000000 6 H 2.122248 1.085937 2.519888 2.179570 1.739242 7 C 2.828902 2.591603 2.888997 1.510233 3.274985 8 H 3.336402 2.176643 3.897487 1.083817 2.273217 9 H 3.277009 2.181223 3.404323 1.085941 2.891378 10 H 2.813051 2.953728 2.466673 2.206408 3.841657 11 C 1.316003 2.503630 2.068504 3.622228 2.610535 12 H 2.092215 3.485911 2.410957 4.517042 3.680976 13 H 2.093742 2.761843 3.039975 3.895488 2.421348 14 C 3.785973 3.622739 3.958853 2.503269 4.045752 15 H 4.295924 3.896659 4.683872 2.761416 4.054695 16 H 4.415512 4.517445 4.421325 3.485625 4.998101 6 7 8 9 10 6 H 0.000000 7 C 3.337541 0.000000 8 H 2.833484 2.123846 0.000000 9 H 2.278974 2.124126 1.738970 0.000000 10 H 3.511735 1.076052 3.065882 2.525008 0.000000 11 C 3.182961 3.722172 4.133251 4.458538 3.795421 12 H 4.081454 4.363907 5.096798 5.318356 4.244302 13 H 3.500846 4.187768 4.140203 4.813568 4.496657 14 C 4.499110 1.316067 2.607465 3.182118 2.068231 15 H 4.816727 2.093966 2.417714 3.497796 3.039821 16 H 5.380514 2.092193 3.678039 4.081497 2.410622 11 12 13 14 15 11 C 0.000000 12 H 1.073472 0.000000 13 H 1.074671 1.823145 0.000000 14 C 4.370871 4.934571 4.669813 0.000000 15 H 4.752942 5.421457 4.815562 1.074712 0.000000 16 H 4.896855 5.265232 5.285972 1.073465 1.823116 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 1.432314 -0.138652 -0.426873 2 6 0 0.782105 1.096736 0.149135 3 1 0 1.292952 -0.297725 -1.482238 4 6 0 -0.786285 1.100341 0.083998 5 1 0 1.091553 1.207856 1.181815 6 1 0 1.159134 1.965468 -0.382289 7 6 0 -1.396266 -0.180815 -0.433076 8 1 0 -1.177361 1.298321 1.075221 9 1 0 -1.113446 1.921310 -0.547066 10 1 0 -1.169761 -0.434542 -1.453961 11 6 0 2.171674 -0.982894 0.260489 12 1 0 2.635017 -1.835369 -0.198796 13 1 0 2.349724 -0.856794 1.312779 14 6 0 -2.199128 -0.958458 0.261701 15 1 0 -2.464263 -0.738205 1.279639 16 1 0 -2.630037 -1.847865 -0.157345 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7023196 2.2112496 1.7875847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6757053912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.013917 0.002405 0.000411 Ang= -1.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. 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. SCF Done: E(RHF) = -231.683083955 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.001274411 0.001094842 -0.001912035 2 6 -0.000657398 0.002151889 -0.001488736 3 1 -0.000453022 -0.000091733 0.000538206 4 6 -0.001305937 -0.002161901 0.000693408 5 1 0.000379306 0.000224501 0.001056361 6 1 0.000127123 -0.000441818 0.000406148 7 6 0.000011589 -0.001966815 0.000894919 8 1 0.000256101 0.000348441 -0.000012535 9 1 0.001073426 0.000379383 0.000153791 10 1 -0.000490839 0.000690745 0.000061666 11 6 -0.000151610 0.000168074 -0.000295526 12 1 0.000066276 -0.000365016 0.000223510 13 1 -0.000130536 -0.000442538 0.000198713 14 6 -0.000286018 -0.000216437 -0.000012509 15 1 0.000054263 0.000329120 -0.000310679 16 1 0.000232863 0.000299263 -0.000194703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161901 RMS 0.000801077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002656936 RMS 0.000556233 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.92D-04 DEPred=-4.34D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 2.2713D+00 1.0152D+00 Trust test= 1.13D+00 RLast= 3.38D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00237 0.00446 0.01252 0.01609 Eigenvalues --- 0.02681 0.02681 0.02691 0.03184 0.03705 Eigenvalues --- 0.03787 0.05243 0.05874 0.09545 0.09576 Eigenvalues --- 0.12926 0.12992 0.14859 0.15934 0.15993 Eigenvalues --- 0.16000 0.16000 0.16020 0.20199 0.21980 Eigenvalues --- 0.22001 0.27161 0.28177 0.28519 0.36625 Eigenvalues --- 0.37174 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37284 0.37460 0.50382 Eigenvalues --- 0.53930 0.73531 RFO step: Lambda=-7.10825938D-04 EMin= 1.18045411D-03 Quartic linear search produced a step of 0.42971. Iteration 1 RMS(Cart)= 0.12411550 RMS(Int)= 0.00608069 Iteration 2 RMS(Cart)= 0.01034615 RMS(Int)= 0.00005845 Iteration 3 RMS(Cart)= 0.00004928 RMS(Int)= 0.00005228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85389 0.00019 0.00165 0.00256 0.00421 2.85810 R2 2.03400 -0.00036 -0.00001 -0.00031 -0.00032 2.03368 R3 2.48688 -0.00054 -0.00191 -0.00229 -0.00420 2.48268 R4 2.96639 0.00266 0.00408 0.01425 0.01833 2.98472 R5 2.04801 -0.00026 -0.00028 -0.00123 -0.00151 2.04650 R6 2.05212 -0.00023 -0.00003 -0.00083 -0.00086 2.05126 R7 2.85393 0.00020 0.00160 0.00251 0.00411 2.85804 R8 2.04812 -0.00025 -0.00025 -0.00119 -0.00143 2.04668 R9 2.05213 -0.00021 -0.00003 -0.00076 -0.00079 2.05134 R10 2.03344 -0.00057 -0.00014 -0.00114 -0.00128 2.03216 R11 2.48701 -0.00048 -0.00186 -0.00208 -0.00394 2.48307 R12 2.02857 -0.00006 -0.00011 -0.00026 -0.00037 2.02820 R13 2.03083 -0.00010 -0.00038 -0.00052 -0.00090 2.02993 R14 2.03091 -0.00006 -0.00036 -0.00038 -0.00075 2.03017 R15 2.02856 -0.00007 -0.00011 -0.00027 -0.00039 2.02817 A1 2.02542 0.00014 -0.00007 -0.00084 -0.00107 2.02435 A2 2.17420 -0.00035 -0.00056 -0.00090 -0.00161 2.17260 A3 2.08296 0.00023 0.00058 0.00283 0.00326 2.08622 A4 2.00008 0.00164 -0.00216 0.00176 -0.00046 1.99962 A5 1.90114 -0.00057 -0.00002 -0.00019 -0.00021 1.90094 A6 1.89471 -0.00057 -0.00080 -0.00329 -0.00421 1.89049 A7 1.90137 -0.00050 0.00091 0.00011 0.00104 1.90242 A8 1.90154 -0.00073 -0.00422 -0.01024 -0.01452 1.88703 A9 1.85995 0.00068 0.00706 0.01281 0.01991 1.87987 A10 1.99963 0.00154 -0.00227 0.00114 -0.00117 1.99846 A11 1.89968 -0.00054 0.00070 -0.00292 -0.00223 1.89745 A12 1.90377 -0.00062 -0.00378 -0.00653 -0.01033 1.89344 A13 1.89901 -0.00065 -0.00028 -0.00381 -0.00410 1.89491 A14 1.89724 -0.00042 -0.00052 0.00093 0.00034 1.89759 A15 1.85946 0.00063 0.00695 0.01214 0.01911 1.87857 A16 2.02621 0.00021 0.00007 -0.00025 -0.00033 2.02588 A17 2.17354 -0.00045 -0.00074 -0.00161 -0.00250 2.17104 A18 2.08282 0.00025 0.00060 0.00298 0.00343 2.08624 A19 2.12760 -0.00016 -0.00105 -0.00159 -0.00268 2.12493 A20 2.12850 -0.00027 -0.00231 -0.00361 -0.00596 2.12254 A21 2.02707 0.00043 0.00340 0.00527 0.00863 2.03571 A22 2.12873 -0.00025 -0.00226 -0.00340 -0.00569 2.12304 A23 2.12748 -0.00017 -0.00107 -0.00165 -0.00275 2.12473 A24 2.02697 0.00041 0.00337 0.00510 0.00844 2.03541 D1 1.12465 -0.00030 0.03432 0.01277 0.04711 1.17177 D2 -3.02399 -0.00023 0.03399 0.01399 0.04799 -2.97599 D3 -1.00525 -0.00005 0.04191 0.02730 0.06922 -0.93603 D4 -2.05467 0.00018 0.03244 0.04692 0.07935 -1.97531 D5 0.07988 0.00024 0.03211 0.04814 0.08024 0.16012 D6 2.09861 0.00043 0.04003 0.06145 0.10147 2.20008 D7 -3.11335 -0.00051 -0.00114 -0.03163 -0.03279 3.13705 D8 0.02392 0.00006 -0.01023 -0.01411 -0.02436 -0.00045 D9 -0.01064 -0.00003 -0.00308 0.00349 0.00043 -0.01021 D10 3.12662 0.00055 -0.01217 0.02101 0.00886 3.13548 D11 0.08839 0.00048 0.02188 0.15828 0.18014 0.26854 D12 2.21845 0.00029 0.02047 0.15192 0.17237 2.39082 D13 -2.04245 0.00041 0.02708 0.16121 0.18824 -1.85422 D14 -2.04603 0.00045 0.02271 0.15722 0.17994 -1.86609 D15 0.08403 0.00027 0.02131 0.15087 0.17217 0.25620 D16 2.10631 0.00039 0.02791 0.16015 0.18803 2.29435 D17 2.21458 0.00032 0.01610 0.14752 0.16367 2.37824 D18 -1.93856 0.00014 0.01469 0.14116 0.15590 -1.78266 D19 0.08373 0.00026 0.02130 0.15045 0.17176 0.25549 D20 -1.12200 0.00019 -0.03631 -0.01271 -0.04902 -1.17102 D21 2.05769 -0.00030 -0.03386 -0.04756 -0.08140 1.97629 D22 3.03077 0.00031 -0.03543 -0.00683 -0.04228 2.98849 D23 -0.07273 -0.00017 -0.03298 -0.04169 -0.07465 -0.14738 D24 1.01240 0.00013 -0.04323 -0.01969 -0.06294 0.94946 D25 -2.09110 -0.00035 -0.04078 -0.05454 -0.09531 -2.18641 D26 -0.02465 -0.00002 0.00951 0.01558 0.02512 0.00047 D27 3.11283 0.00051 0.00078 0.03176 0.03256 -3.13780 D28 -3.12700 -0.00052 0.01205 -0.02026 -0.00823 -3.13522 D29 0.01048 0.00002 0.00332 -0.00408 -0.00078 0.00970 Item Value Threshold Converged? Maximum Force 0.002657 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.459056 0.001800 NO RMS Displacement 0.124240 0.001200 NO Predicted change in Energy=-4.895387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.666646 0.081347 -0.205786 2 6 0 1.488142 -0.739498 -0.679935 3 1 0 3.637046 -0.362589 -0.345061 4 6 0 1.237270 -2.064419 0.142439 5 1 0 0.595854 -0.126946 -0.642435 6 1 0 1.657742 -1.012703 -1.716692 7 6 0 1.959091 -2.124776 1.470108 8 1 0 0.174139 -2.165380 0.322929 9 1 0 1.549787 -2.909604 -0.462837 10 1 0 3.031827 -2.183231 1.422672 11 6 0 2.571571 1.271025 0.343436 12 1 0 3.438489 1.813986 0.668349 13 1 0 1.620650 1.747698 0.493192 14 6 0 1.362034 -2.116144 2.640578 15 1 0 0.292467 -2.064522 2.727299 16 1 0 1.917479 -2.157224 3.558009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512440 0.000000 3 H 1.076176 2.207259 0.000000 4 C 2.601670 1.579447 2.982081 0.000000 5 H 2.126552 1.082960 3.064768 2.186605 0.000000 6 H 2.120770 1.085481 2.494326 2.176986 1.751056 7 C 2.859411 2.600668 3.035733 1.512407 3.211320 8 H 3.397044 2.182998 3.960807 1.083059 2.294555 9 H 3.203004 2.181810 3.295118 1.085524 2.947105 10 H 2.813103 2.981323 2.608813 2.207612 3.798281 11 C 1.313780 2.502660 2.068323 3.598047 2.613373 12 H 2.088515 3.484538 2.409130 4.490432 3.683198 13 H 2.087919 2.753167 3.036748 3.847369 2.419535 14 C 3.825280 3.596786 4.143027 2.501788 3.914347 15 H 4.341021 3.846372 4.849967 2.752119 3.898891 16 H 4.442815 4.489371 4.627265 3.483879 4.848963 6 7 8 9 10 6 H 0.000000 7 C 3.388689 0.000000 8 H 2.773048 2.122197 0.000000 9 H 2.276410 2.125973 1.750344 0.000000 10 H 3.621305 1.075375 3.062047 2.505834 0.000000 11 C 3.208523 3.629873 4.190105 4.378559 3.648077 12 H 4.104832 4.283139 5.158551 5.211438 4.088046 13 H 3.536210 4.008112 4.175352 4.754943 4.278734 14 C 4.504534 1.313983 2.604806 3.208740 2.067851 15 H 4.766482 2.088491 2.409392 3.531570 3.036485 16 H 5.403689 2.088567 3.674921 4.107124 2.408757 11 12 13 14 15 11 C 0.000000 12 H 1.073277 0.000000 13 H 1.074195 1.827461 0.000000 14 C 4.267640 4.862846 4.428027 0.000000 15 H 4.690734 5.401810 4.613927 1.074317 0.000000 16 H 4.744913 5.141412 4.972889 1.073260 1.827385 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 1.484099 -0.072790 -0.415194 2 6 0 0.778011 1.094212 0.238276 3 1 0 1.478319 -0.084845 -1.491286 4 6 0 -0.787867 1.113121 0.032554 5 1 0 0.994141 1.085778 1.299416 6 1 0 1.183766 2.012709 -0.174028 7 6 0 -1.372473 -0.194250 -0.453650 8 1 0 -1.258769 1.373114 0.972591 9 1 0 -1.031546 1.891562 -0.683696 10 1 0 -1.097949 -0.493494 -1.449401 11 6 0 2.089311 -1.037407 0.239978 12 1 0 2.574084 -1.848326 -0.269265 13 1 0 2.120370 -1.055614 1.313569 14 6 0 -2.177524 -0.955537 0.252668 15 1 0 -2.478304 -0.686470 1.248305 16 1 0 -2.565459 -1.878507 -0.134007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5629841 2.2647141 1.8126156 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8731114832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.011668 0.009263 0.002499 Ang= -1.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722864. 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. SCF Done: E(RHF) = -231.684010805 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -0.000049577 -0.004145909 -0.001053015 2 6 0.001278176 -0.000532181 0.001718056 3 1 0.000181059 -0.000410402 0.000285608 4 6 0.002943130 0.000672353 -0.000001941 5 1 0.000044268 -0.000062370 0.000525855 6 1 -0.002241227 0.000527855 -0.000254186 7 6 0.000408108 0.001938793 -0.002872117 8 1 -0.000288472 -0.000588280 -0.001952224 9 1 -0.000325759 -0.000181740 0.000491036 10 1 -0.000182956 0.000532880 -0.000053165 11 6 -0.000115593 0.001682393 0.000340873 12 1 -0.000242698 0.000591367 -0.000246331 13 1 0.000135539 0.000426198 0.000630968 14 6 -0.000872419 -0.000331911 0.001440133 15 1 -0.000202004 0.000323335 0.000731292 16 1 -0.000469577 -0.000442377 0.000269158 ------------------------------------------------------------------- Cartesian Forces: Max 0.004145909 RMS 0.001149919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002872634 RMS 0.000842477 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -9.27D-04 DEPred=-4.90D-04 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 2.2713D+00 1.7561D+00 Trust test= 1.89D+00 RLast= 5.85D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- -0.15342 0.00020 0.00237 0.00573 0.01253 Eigenvalues --- 0.02017 0.02681 0.02681 0.02931 0.03720 Eigenvalues --- 0.03737 0.04132 0.05283 0.09477 0.09493 Eigenvalues --- 0.10641 0.12959 0.13520 0.15468 0.15999 Eigenvalues --- 0.16000 0.16000 0.16012 0.19957 0.21936 Eigenvalues --- 0.22015 0.22583 0.28033 0.28519 0.35710 Eigenvalues --- 0.37158 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37283 0.37422 0.44122 Eigenvalues --- 0.53929 0.63700 Use linear search instead of GDIIS. RFO step: Lambda=-1.53615015D-01 EMin=-1.53424414D-01 I= 1 Eig= -1.53D-01 Dot1= -3.25D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.25D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.15D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13591572 RMS(Int)= 0.00984842 Iteration 2 RMS(Cart)= 0.01673066 RMS(Int)= 0.00080372 Iteration 3 RMS(Cart)= 0.00004932 RMS(Int)= 0.00080285 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85810 -0.00109 0.00000 -0.07466 -0.07466 2.78344 R2 2.03368 0.00030 0.00000 0.02059 0.02059 2.05427 R3 2.48268 0.00276 0.00000 0.06997 0.06997 2.55265 R4 2.98472 -0.00279 0.00000 -0.26194 -0.26194 2.72278 R5 2.04650 -0.00005 0.00000 0.02026 0.02026 2.06675 R6 2.05126 -0.00024 0.00000 0.01238 0.01238 2.06364 R7 2.85804 -0.00114 0.00000 -0.07705 -0.07705 2.78099 R8 2.04668 0.00001 0.00000 0.02261 0.02261 2.06930 R9 2.05134 -0.00023 0.00000 0.01183 0.01183 2.06317 R10 2.03216 -0.00021 0.00000 0.01189 0.01189 2.04405 R11 2.48307 0.00287 0.00000 0.07039 0.07039 2.55345 R12 2.02820 0.00003 0.00000 0.00589 0.00589 2.03409 R13 2.02993 0.00016 0.00000 0.01230 0.01230 2.04223 R14 2.03017 0.00028 0.00000 0.01516 0.01516 2.04533 R15 2.02817 0.00000 0.00000 0.00510 0.00510 2.03326 A1 2.02435 -0.00024 0.00000 -0.01309 -0.01451 2.00985 A2 2.17260 0.00020 0.00000 0.03884 0.03746 2.21006 A3 2.08622 0.00004 0.00000 -0.02621 -0.02757 2.05865 A4 1.99962 -0.00135 0.00000 -0.08339 -0.08206 1.91756 A5 1.90094 0.00099 0.00000 0.07369 0.07345 1.97438 A6 1.89049 0.00055 0.00000 0.04689 0.04790 1.93840 A7 1.90242 0.00005 0.00000 0.00197 0.00334 1.90576 A8 1.88703 0.00041 0.00000 0.06738 0.06859 1.95562 A9 1.87987 -0.00063 0.00000 -0.11116 -0.11133 1.76853 A10 1.99846 -0.00166 0.00000 -0.09267 -0.09149 1.90697 A11 1.89745 -0.00010 0.00000 -0.00886 -0.00754 1.88991 A12 1.89344 0.00073 0.00000 0.08209 0.08370 1.97715 A13 1.89491 0.00084 0.00000 0.06607 0.06492 1.95984 A14 1.89759 0.00094 0.00000 0.06309 0.06421 1.96180 A15 1.87857 -0.00074 0.00000 -0.11428 -0.11427 1.76430 A16 2.02588 -0.00002 0.00000 -0.00595 -0.00733 2.01855 A17 2.17104 -0.00011 0.00000 0.02916 0.02782 2.19886 A18 2.08624 0.00013 0.00000 -0.02369 -0.02501 2.06124 A19 2.12493 0.00025 0.00000 0.03293 0.03181 2.15674 A20 2.12254 0.00054 0.00000 0.06267 0.06155 2.18409 A21 2.03571 -0.00079 0.00000 -0.09528 -0.09640 1.93931 A22 2.12304 0.00060 0.00000 0.06465 0.06353 2.18657 A23 2.12473 0.00024 0.00000 0.03236 0.03124 2.15597 A24 2.03541 -0.00083 0.00000 -0.09675 -0.09787 1.93754 D1 1.17177 -0.00002 0.00000 0.05234 0.05294 1.22471 D2 -2.97599 -0.00015 0.00000 0.05281 0.05209 -2.92390 D3 -0.93603 -0.00005 0.00000 -0.01335 -0.01280 -0.94882 D4 -1.97531 -0.00020 0.00000 -0.04802 -0.04771 -2.02302 D5 0.16012 -0.00033 0.00000 -0.04755 -0.04856 0.11156 D6 2.20008 -0.00024 0.00000 -0.11371 -0.11345 2.08663 D7 3.13705 0.00049 0.00000 0.14163 0.14132 -3.00482 D8 -0.00045 0.00042 0.00000 0.04609 0.04586 0.04542 D9 -0.01021 0.00030 0.00000 0.03799 0.03822 0.02801 D10 3.13548 0.00023 0.00000 -0.05755 -0.05724 3.07824 D11 0.26854 0.00124 0.00000 0.07818 0.07793 0.34647 D12 2.39082 0.00113 0.00000 0.09407 0.09524 2.48605 D13 -1.85422 0.00059 0.00000 -0.00157 -0.00100 -1.85522 D14 -1.86609 0.00086 0.00000 0.03885 0.03777 -1.82832 D15 0.25620 0.00075 0.00000 0.05473 0.05507 0.31127 D16 2.29435 0.00022 0.00000 -0.04091 -0.04117 2.25318 D17 2.37824 0.00136 0.00000 0.13267 0.13176 2.51000 D18 -1.78266 0.00125 0.00000 0.14856 0.14906 -1.63360 D19 0.25549 0.00072 0.00000 0.05292 0.05283 0.30832 D20 -1.17102 -0.00025 0.00000 -0.06337 -0.06402 -1.23505 D21 1.97629 -0.00009 0.00000 0.03526 0.03497 2.01126 D22 2.98849 0.00038 0.00000 -0.03837 -0.03754 2.95095 D23 -0.14738 0.00054 0.00000 0.06026 0.06146 -0.08592 D24 0.94946 0.00028 0.00000 0.02668 0.02595 0.97541 D25 -2.18641 0.00044 0.00000 0.12531 0.12495 -2.06147 D26 0.00047 -0.00036 0.00000 -0.04489 -0.04461 -0.04414 D27 -3.13780 -0.00048 0.00000 -0.14050 -0.14014 3.00525 D28 -3.13522 -0.00020 0.00000 0.05686 0.05650 -3.07872 D29 0.00970 -0.00032 0.00000 -0.03874 -0.03903 -0.02933 Item Value Threshold Converged? Maximum Force 0.002873 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.466566 0.001800 NO RMS Displacement 0.146366 0.001200 NO Predicted change in Energy=-3.086168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.610223 -0.068350 -0.122823 2 6 0 1.460763 -0.814742 -0.662422 3 1 0 3.583248 -0.509098 -0.324544 4 6 0 1.287961 -2.043900 0.069225 5 1 0 0.527428 -0.245332 -0.634273 6 1 0 1.573913 -0.988322 -1.734617 7 6 0 1.971542 -1.935981 1.367987 8 1 0 0.214525 -2.230305 0.179070 9 1 0 1.598134 -2.927478 -0.492088 10 1 0 3.052529 -1.936335 1.329694 11 6 0 2.575132 1.139391 0.481166 12 1 0 3.456158 1.696665 0.749237 13 1 0 1.678400 1.706953 0.685284 14 6 0 1.377680 -1.952968 2.581603 15 1 0 0.310814 -2.010088 2.754791 16 1 0 1.921785 -1.993092 3.508976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472932 0.000000 3 H 1.087074 2.170835 0.000000 4 C 2.384965 1.440832 2.789088 0.000000 5 H 2.151962 1.093679 3.082782 2.075613 0.000000 6 H 2.125598 1.092032 2.501078 2.109469 1.690539 7 C 2.473556 2.375003 2.738295 1.471636 2.992124 8 H 3.241074 2.065196 3.816343 1.095024 2.167845 9 H 3.055372 2.124039 3.133259 1.091783 2.891459 10 H 2.407241 2.785717 2.248371 2.171187 3.618397 11 C 1.350805 2.523539 2.093558 3.458301 2.711966 12 H 2.142749 3.504504 2.456532 4.376679 3.776627 13 H 2.161720 2.867512 3.091778 3.821109 2.622477 14 C 3.519214 3.438918 3.923644 2.515623 3.739092 15 H 4.163927 3.798497 4.737520 2.858010 3.827145 16 H 4.167558 4.359084 4.433799 3.498027 4.708015 6 7 8 9 10 6 H 0.000000 7 C 3.268382 0.000000 8 H 2.655683 2.141789 0.000000 9 H 2.303213 2.140649 1.688453 0.000000 10 H 3.532002 1.081666 3.076463 2.533085 0.000000 11 C 3.230991 3.257098 4.125358 4.294319 3.226143 12 H 4.113579 3.972790 5.123902 5.135742 3.701153 13 H 3.623720 3.717928 4.230979 4.782322 3.946777 14 C 4.427053 1.351230 2.683656 3.232003 2.091093 15 H 4.774327 2.164886 2.586910 3.611235 3.090848 16 H 5.350312 2.142328 3.749571 4.121448 2.455824 11 12 13 14 15 11 C 0.000000 12 H 1.076393 0.000000 13 H 1.080704 1.778938 0.000000 14 C 3.925354 4.582298 4.132975 0.000000 15 H 4.496190 5.258845 4.468729 1.082340 0.000000 16 H 4.405331 4.856414 4.660773 1.075956 1.778851 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 1.313165 -0.038112 -0.386849 2 6 0 0.689744 1.123092 0.270783 3 1 0 1.369457 0.019908 -1.470912 4 6 0 -0.723314 1.144576 -0.009938 5 1 0 0.841374 1.135947 1.353823 6 1 0 1.180762 2.052380 -0.025629 7 6 0 -1.154834 -0.197513 -0.432191 8 1 0 -1.247055 1.485503 0.889251 9 1 0 -1.009424 1.917956 -0.725491 10 1 0 -0.813883 -0.513341 -1.408924 11 6 0 1.909628 -1.085493 0.222986 12 1 0 2.456366 -1.848517 -0.303793 13 1 0 1.973378 -1.228828 1.292243 14 6 0 -2.014798 -1.000612 0.232125 15 1 0 -2.470907 -0.774042 1.187160 16 1 0 -2.397619 -1.922593 -0.169222 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3049794 2.7008881 2.0302792 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1624599899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.007522 0.007643 -0.002267 Ang= -1.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723306. 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. SCF Done: E(RHF) = -231.655757131 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0010 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 0.026149740 0.072263377 0.001551210 2 6 -0.020047765 0.051195012 -0.051985103 3 1 -0.005977590 0.003233254 0.003196310 4 6 -0.039837244 -0.065319036 0.011294834 5 1 0.009838744 0.006566268 0.008823918 6 1 0.008188648 -0.000703259 0.002743961 7 6 -0.010229128 -0.029340079 0.072643913 8 1 0.005843690 0.000259978 0.009756847 9 1 0.011932895 0.003850346 0.004574430 10 1 -0.006881803 -0.000256428 0.002970940 11 6 -0.000541177 -0.021387876 -0.020977375 12 1 0.004122970 -0.009725765 0.001551067 13 1 -0.002775772 -0.011099306 -0.003478142 14 6 0.009840655 -0.007195227 -0.025750698 15 1 0.003073929 0.001815381 -0.011764791 16 1 0.007299209 0.005843361 -0.005151320 ------------------------------------------------------------------- Cartesian Forces: Max 0.072643913 RMS 0.023629933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109086806 RMS 0.020513748 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 6 8 7 ITU= 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00237 0.00554 0.01258 0.01970 Eigenvalues --- 0.02681 0.02701 0.02914 0.03722 0.03890 Eigenvalues --- 0.04203 0.05230 0.06825 0.08910 0.09081 Eigenvalues --- 0.12604 0.12731 0.14962 0.15924 0.15999 Eigenvalues --- 0.16000 0.16003 0.16095 0.20182 0.21642 Eigenvalues --- 0.21999 0.27897 0.28519 0.31757 0.37120 Eigenvalues --- 0.37205 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37261 0.37422 0.37673 0.53923 Eigenvalues --- 0.54568 0.75371 RFO step: Lambda=-2.46517599D-03 EMin= 2.01805699D-04 Quartic linear search produced a step of -0.93983. Iteration 1 RMS(Cart)= 0.16646409 RMS(Int)= 0.01899445 Iteration 2 RMS(Cart)= 0.02590583 RMS(Int)= 0.00072395 Iteration 3 RMS(Cart)= 0.00046270 RMS(Int)= 0.00059734 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00059734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78344 0.02659 0.07017 -0.00452 0.06565 2.84909 R2 2.05427 -0.00725 -0.01936 0.00332 -0.01603 2.03824 R3 2.55265 -0.04800 -0.06576 0.00884 -0.05692 2.49573 R4 2.72278 0.10909 0.24618 -0.01234 0.23385 2.95663 R5 2.06675 -0.00475 -0.01904 0.00046 -0.01858 2.04817 R6 2.06364 -0.00173 -0.01163 -0.00001 -0.01165 2.05200 R7 2.78099 0.02838 0.07241 -0.00504 0.06737 2.84836 R8 2.06930 -0.00479 -0.02125 0.00126 -0.01999 2.04931 R9 2.06317 -0.00208 -0.01112 -0.00002 -0.01114 2.05203 R10 2.04405 -0.00698 -0.01117 -0.00145 -0.01262 2.03143 R11 2.55345 -0.04721 -0.06615 0.00966 -0.05649 2.49697 R12 2.03409 -0.00127 -0.00553 0.00045 -0.00508 2.02901 R13 2.04223 -0.00418 -0.01156 0.00082 -0.01074 2.03149 R14 2.04533 -0.00501 -0.01425 0.00189 -0.01236 2.03297 R15 2.03326 -0.00097 -0.00479 0.00023 -0.00456 2.02870 A1 2.00985 0.00370 0.01363 -0.00120 0.01068 2.02053 A2 2.21006 -0.00434 -0.03520 0.00379 -0.03317 2.17689 A3 2.05865 0.00076 0.02591 0.00219 0.02634 2.08499 A4 1.91756 0.05454 0.07712 -0.01012 0.06645 1.98401 A5 1.97438 -0.02236 -0.06903 0.01458 -0.05447 1.91991 A6 1.93840 -0.02260 -0.04502 -0.00401 -0.04940 1.88900 A7 1.90576 -0.01061 -0.00314 0.00319 -0.00030 1.90545 A8 1.95562 -0.01691 -0.06447 -0.01750 -0.08230 1.87332 A9 1.76853 0.01246 0.10463 0.01560 0.12087 1.88940 A10 1.90697 0.05565 0.08598 -0.01414 0.07163 1.97860 A11 1.88991 -0.00945 0.00709 -0.00849 -0.00152 1.88839 A12 1.97715 -0.01871 -0.07867 -0.00272 -0.08200 1.89515 A13 1.95984 -0.02485 -0.06102 0.00016 -0.06004 1.89980 A14 1.96180 -0.02075 -0.06035 0.01391 -0.04675 1.91504 A15 1.76430 0.01241 0.10739 0.01247 0.12022 1.88453 A16 2.01855 0.00560 0.00689 0.00313 0.00822 2.02677 A17 2.19886 -0.00538 -0.02614 -0.00127 -0.02922 2.16964 A18 2.06124 -0.00010 0.02350 0.00301 0.02470 2.08594 A19 2.15674 -0.00446 -0.02990 0.00144 -0.02883 2.12791 A20 2.18409 -0.00886 -0.05784 0.00185 -0.05637 2.12772 A21 1.93931 0.01366 0.09060 -0.00209 0.08814 2.02744 A22 2.18657 -0.00902 -0.05971 0.00291 -0.05709 2.12949 A23 2.15597 -0.00434 -0.02936 0.00110 -0.02854 2.12743 A24 1.93754 0.01369 0.09198 -0.00303 0.08867 2.02621 D1 1.22471 -0.00441 -0.04976 0.00689 -0.04285 1.18186 D2 -2.92390 0.00630 -0.04896 0.01376 -0.03469 -2.95859 D3 -0.94882 -0.00590 0.01203 0.03939 0.05132 -0.89751 D4 -2.02302 -0.00291 0.04484 0.06157 0.10616 -1.91687 D5 0.11156 0.00780 0.04564 0.06845 0.11431 0.22587 D6 2.08663 -0.00439 0.10662 0.09408 0.20032 2.28695 D7 -3.00482 -0.00529 -0.13282 -0.04648 -0.17947 3.09889 D8 0.04542 0.00045 -0.04310 -0.02873 -0.07201 -0.02659 D9 0.02801 -0.00360 -0.03592 0.00938 -0.02637 0.00164 D10 3.07824 0.00214 0.05380 0.02713 0.08110 -3.12385 D11 0.34647 0.00478 -0.07324 0.29561 0.22255 0.56902 D12 2.48605 0.00267 -0.08951 0.28179 0.19186 2.67792 D13 -1.85522 0.00230 0.00094 0.29041 0.29116 -1.56406 D14 -1.82832 0.00345 -0.03549 0.28190 0.24668 -1.58164 D15 0.31127 0.00134 -0.05176 0.26807 0.21600 0.52726 D16 2.25318 0.00097 0.03869 0.27670 0.31529 2.56847 D17 2.51000 0.00354 -0.12383 0.27063 0.14731 2.65732 D18 -1.63360 0.00143 -0.14010 0.25680 0.11662 -1.51697 D19 0.30832 0.00106 -0.04965 0.26543 0.21592 0.52423 D20 -1.23505 0.00254 0.06017 -0.02935 0.03079 -1.20425 D21 2.01126 0.00111 -0.03287 -0.08556 -0.11823 1.89303 D22 2.95095 -0.00730 0.03528 -0.00921 0.02553 2.97649 D23 -0.08592 -0.00872 -0.05776 -0.06542 -0.12349 -0.20942 D24 0.97541 0.00565 -0.02439 -0.03353 -0.05769 0.91772 D25 -2.06147 0.00422 -0.11743 -0.08974 -0.20672 -2.26818 D26 -0.04414 -0.00016 0.04192 0.03245 0.07451 0.03037 D27 3.00525 0.00541 0.13171 0.04691 0.17875 -3.09919 D28 -3.07872 -0.00192 -0.05310 -0.02499 -0.07822 3.12624 D29 -0.02933 0.00366 0.03668 -0.01053 0.02602 -0.00332 Item Value Threshold Converged? Maximum Force 0.109087 0.000450 NO RMS Force 0.020514 0.000300 NO Maximum Displacement 0.627896 0.001800 NO RMS Displacement 0.180664 0.001200 NO Predicted change in Energy=-4.594040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.655502 0.065088 -0.319193 2 6 0 1.418043 -0.733170 -0.642543 3 1 0 3.588227 -0.358461 -0.656813 4 6 0 1.328862 -2.092934 0.126221 5 1 0 0.532110 -0.145778 -0.430850 6 1 0 1.428966 -0.961767 -1.704021 7 6 0 1.946803 -2.044509 1.500165 8 1 0 0.282134 -2.359788 0.222009 9 1 0 1.817024 -2.859303 -0.468365 10 1 0 3.016681 -1.945743 1.534795 11 6 0 2.665544 1.190618 0.371666 12 1 0 3.578806 1.702922 0.609029 13 1 0 1.760877 1.638695 0.741089 14 6 0 1.258293 -2.066834 2.627724 15 1 0 0.185785 -2.150105 2.639439 16 1 0 1.736577 -1.991912 3.585913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507672 0.000000 3 H 1.078590 2.202341 0.000000 4 C 2.572047 1.564579 2.954025 0.000000 5 H 2.136756 1.083846 3.071830 2.176364 0.000000 6 H 2.115791 1.085869 2.474476 2.153914 1.758168 7 C 2.874494 2.567175 3.192112 1.507287 3.055381 8 H 3.435957 2.164169 3.963318 1.084448 2.321757 9 H 3.045877 2.170245 3.070323 1.085890 3.002604 10 H 2.758834 2.960874 2.765732 2.203288 3.643725 11 C 1.320684 2.507158 2.075755 3.553685 2.642257 12 H 2.096803 3.488534 2.419037 4.438904 3.712329 13 H 2.097807 2.767259 3.046633 3.806541 2.463261 14 C 3.896358 3.535368 4.374393 2.502634 3.684111 15 H 4.445232 3.781213 5.064768 2.761550 3.682926 16 H 4.508384 4.423317 4.908920 3.485098 4.581849 6 7 8 9 10 6 H 0.000000 7 C 3.421592 0.000000 8 H 2.641833 2.122311 0.000000 9 H 2.297407 2.134442 1.755568 0.000000 10 H 3.738847 1.074985 3.061469 2.507273 0.000000 11 C 3.235795 3.500877 4.278834 4.222263 3.363470 12 H 4.131897 4.183394 5.246278 5.007849 3.806019 13 H 3.584848 3.765203 4.294647 4.658103 3.880105 14 C 4.473737 1.321338 2.612695 3.244373 2.073906 15 H 4.671541 2.100067 2.428419 3.580831 3.045648 16 H 5.398077 2.096976 3.683285 4.146807 2.418240 11 12 13 14 15 11 C 0.000000 12 H 1.073705 0.000000 13 H 1.075020 1.823850 0.000000 14 C 4.204895 4.865282 4.188428 0.000000 15 H 4.738399 5.520957 4.521024 1.075800 0.000000 16 H 4.617668 5.089936 4.612475 1.073543 1.823676 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 1.546204 0.015993 -0.356986 2 6 0 0.737312 1.064851 0.363202 3 1 0 1.707111 0.188727 -1.409425 4 6 0 -0.762508 1.115190 -0.079420 5 1 0 0.787322 0.901442 1.433490 6 1 0 1.171264 2.036434 0.146813 7 6 0 -1.315346 -0.230897 -0.472276 8 1 0 -1.346395 1.506294 0.746498 9 1 0 -0.854651 1.806347 -0.911867 10 1 0 -0.926355 -0.655818 -1.379867 11 6 0 2.012053 -1.087785 0.198770 12 1 0 2.551319 -1.824178 -0.366704 13 1 0 1.860441 -1.307333 1.240154 14 6 0 -2.189054 -0.915344 0.244732 15 1 0 -2.593470 -0.534770 1.166120 16 1 0 -2.528546 -1.889196 -0.053350 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5572340 2.3160921 1.8436236 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6333077779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.009089 0.015563 0.003748 Ang= -2.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.001754 0.008443 0.006673 Ang= -1.25 deg. Keep R1 ints in memory in canonical form, NReq=4722982. 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. SCF Done: E(RHF) = -231.686750932 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.002731844 0.003615533 0.005834790 2 6 0.000654510 0.000537926 -0.002478284 3 1 -0.000931367 0.000781241 -0.000250472 4 6 0.000314826 -0.001578719 0.000459504 5 1 0.001441085 0.000418240 0.000950977 6 1 -0.003817281 0.001604901 -0.000474427 7 6 -0.004638861 0.003555162 0.007852111 8 1 0.000755844 -0.001680606 -0.002380941 9 1 0.000254865 -0.000369250 0.001291037 10 1 -0.000492408 -0.000611078 0.000240265 11 6 -0.000272074 -0.004594431 -0.003314552 12 1 -0.000022354 0.000186355 -0.001227907 13 1 0.000190066 -0.000658950 -0.000432198 14 6 0.002708317 -0.000248327 -0.005216440 15 1 0.000736597 0.000025261 -0.000567542 16 1 0.000386391 -0.000983257 -0.000285921 ------------------------------------------------------------------- Cartesian Forces: Max 0.007852111 RMS 0.002348632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007155727 RMS 0.001490674 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 7 9 DE= -2.74D-03 DEPred=-4.59D-03 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 8.68D-01 DXNew= 2.9534D+00 2.6038D+00 Trust test= 5.96D-01 RLast= 8.68D-01 DXMaxT set to 2.60D+00 ITU= 1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09481 0.00116 0.00151 0.00249 0.01265 Eigenvalues --- 0.02111 0.02681 0.02685 0.02813 0.03614 Eigenvalues --- 0.03932 0.05305 0.05757 0.06705 0.09286 Eigenvalues --- 0.09627 0.12832 0.12987 0.15520 0.15983 Eigenvalues --- 0.16000 0.16000 0.16024 0.19442 0.20223 Eigenvalues --- 0.21988 0.22250 0.27979 0.28519 0.35186 Eigenvalues --- 0.37183 0.37220 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37368 0.37500 0.43735 Eigenvalues --- 0.53917 0.55270 RFO step: Lambda=-9.58102604D-02 EMin=-9.48082260D-02 I= 1 Eig= -9.48D-02 Dot1= -5.87D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.87D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.02D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11283997 RMS(Int)= 0.00684123 Iteration 2 RMS(Cart)= 0.01090921 RMS(Int)= 0.00066789 Iteration 3 RMS(Cart)= 0.00002953 RMS(Int)= 0.00066758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84909 0.00117 0.00000 0.10773 0.10773 2.95682 R2 2.03824 -0.00103 0.00000 -0.05901 -0.05901 1.97923 R3 2.49573 -0.00692 0.00000 -0.22545 -0.22545 2.27028 R4 2.95663 0.00233 0.00000 0.17331 0.17331 3.12994 R5 2.04817 -0.00077 0.00000 -0.03939 -0.03939 2.00878 R6 2.05200 0.00009 0.00000 -0.00132 -0.00132 2.05067 R7 2.84836 0.00137 0.00000 0.11734 0.11734 2.96570 R8 2.04931 -0.00053 0.00000 -0.03420 -0.03420 2.01510 R9 2.05203 -0.00033 0.00000 -0.01764 -0.01764 2.03440 R10 2.03143 -0.00054 0.00000 -0.01249 -0.01249 2.01894 R11 2.49697 -0.00716 0.00000 -0.23720 -0.23720 2.25977 R12 2.02901 -0.00020 0.00000 -0.01134 -0.01134 2.01766 R13 2.03149 -0.00058 0.00000 -0.02972 -0.02972 2.00178 R14 2.03297 -0.00074 0.00000 -0.04154 -0.04154 1.99143 R15 2.02870 -0.00015 0.00000 -0.00832 -0.00832 2.02038 A1 2.02053 0.00003 0.00000 0.01404 0.01241 2.03295 A2 2.17689 0.00007 0.00000 -0.02012 -0.02174 2.15514 A3 2.08499 -0.00006 0.00000 0.00996 0.00834 2.09333 A4 1.98401 0.00025 0.00000 -0.00856 -0.00933 1.97468 A5 1.91991 -0.00010 0.00000 -0.06992 -0.07033 1.84958 A6 1.88900 0.00000 0.00000 0.01275 0.01216 1.90116 A7 1.90545 -0.00006 0.00000 0.00731 0.00577 1.91122 A8 1.87332 0.00073 0.00000 0.06204 0.06141 1.93473 A9 1.88940 -0.00087 0.00000 0.00021 -0.00055 1.88886 A10 1.97860 0.00055 0.00000 0.03076 0.03043 2.00903 A11 1.88839 0.00008 0.00000 0.05946 0.05945 1.94784 A12 1.89515 0.00034 0.00000 -0.02059 -0.02030 1.87484 A13 1.89980 -0.00032 0.00000 -0.03413 -0.03582 1.86398 A14 1.91504 0.00004 0.00000 -0.05577 -0.05600 1.85904 A15 1.88453 -0.00076 0.00000 0.02210 0.02104 1.90556 A16 2.02677 0.00041 0.00000 0.01373 0.01280 2.03957 A17 2.16964 -0.00027 0.00000 -0.01171 -0.01263 2.15701 A18 2.08594 -0.00010 0.00000 0.00102 0.00010 2.08604 A19 2.12791 -0.00022 0.00000 -0.03932 -0.04051 2.08741 A20 2.12772 -0.00046 0.00000 -0.08435 -0.08554 2.04219 A21 2.02744 0.00069 0.00000 0.12482 0.12363 2.15107 A22 2.12949 -0.00048 0.00000 -0.09143 -0.09205 2.03744 A23 2.12743 -0.00017 0.00000 -0.03517 -0.03578 2.09164 A24 2.02621 0.00066 0.00000 0.12722 0.12661 2.15283 D1 1.18186 0.00066 0.00000 0.09149 0.09092 1.27278 D2 -2.95859 0.00069 0.00000 0.04207 0.04261 -2.91598 D3 -0.89751 -0.00042 0.00000 0.01013 0.01019 -0.88732 D4 -1.91687 -0.00059 0.00000 -0.01544 -0.01603 -1.93290 D5 0.22587 -0.00056 0.00000 -0.06487 -0.06435 0.16152 D6 2.28695 -0.00167 0.00000 -0.09680 -0.09676 2.19019 D7 3.09889 0.00163 0.00000 0.09198 0.09188 -3.09241 D8 -0.02659 0.00065 0.00000 0.00197 0.00195 -0.02464 D9 0.00164 0.00033 0.00000 -0.01868 -0.01866 -0.01702 D10 -3.12385 -0.00065 0.00000 -0.10869 -0.10859 3.05075 D11 0.56902 0.00149 0.00000 -0.02131 -0.02206 0.54696 D12 2.67792 0.00150 0.00000 -0.00316 -0.00293 2.67499 D13 -1.56406 0.00083 0.00000 0.04427 0.04405 -1.52001 D14 -1.58164 0.00148 0.00000 0.07001 0.06979 -1.51185 D15 0.52726 0.00149 0.00000 0.08816 0.08892 0.61618 D16 2.56847 0.00082 0.00000 0.13559 0.13589 2.70436 D17 2.65732 0.00214 0.00000 0.03174 0.03121 2.68852 D18 -1.51697 0.00215 0.00000 0.04989 0.05034 -1.46663 D19 0.52423 0.00148 0.00000 0.09733 0.09732 0.62155 D20 -1.20425 -0.00045 0.00000 -0.00826 -0.00870 -1.21296 D21 1.89303 0.00061 0.00000 0.07228 0.07204 1.96507 D22 2.97649 -0.00069 0.00000 -0.07973 -0.07892 2.89756 D23 -0.20942 0.00037 0.00000 0.00082 0.00182 -0.20760 D24 0.91772 0.00038 0.00000 -0.05423 -0.05489 0.86283 D25 -2.26818 0.00145 0.00000 0.02631 0.02585 -2.24233 D26 0.03037 -0.00054 0.00000 0.00413 0.00428 0.03465 D27 -3.09919 -0.00141 0.00000 -0.06036 -0.06019 3.12381 D28 3.12624 0.00057 0.00000 0.08752 0.08735 -3.06960 D29 -0.00332 -0.00031 0.00000 0.02302 0.02288 0.01956 Item Value Threshold Converged? Maximum Force 0.007156 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.335009 0.001800 NO RMS Displacement 0.113678 0.001200 NO Predicted change in Energy=-2.289798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.703126 0.141583 -0.300892 2 6 0 1.414341 -0.670677 -0.657948 3 1 0 3.609891 -0.239261 -0.661034 4 6 0 1.282632 -2.087901 0.189065 5 1 0 0.594261 -0.037531 -0.420119 6 1 0 1.400473 -0.856852 -1.726938 7 6 0 1.905319 -2.063225 1.629417 8 1 0 0.264888 -2.386802 0.298393 9 1 0 1.815936 -2.843480 -0.361993 10 1 0 2.970399 -2.009721 1.693974 11 6 0 2.685244 1.184917 0.294466 12 1 0 3.598972 1.709947 0.466021 13 1 0 1.735431 1.568865 0.563810 14 6 0 1.257222 -2.137016 2.631668 15 1 0 0.216480 -2.255049 2.515661 16 1 0 1.745618 -2.130780 3.582715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564680 0.000000 3 H 1.047362 2.237537 0.000000 4 C 2.688580 1.656292 3.091322 0.000000 5 H 2.119814 1.062999 3.031957 2.246993 0.000000 6 H 2.174256 1.085170 2.529644 2.280446 1.740414 7 C 3.037065 2.722551 3.388004 1.569382 3.165898 8 H 3.563268 2.276162 4.089190 1.066347 2.478673 9 H 3.114713 2.229336 3.176421 1.076558 3.060918 10 H 2.946020 3.121842 3.014886 2.262614 3.742320 11 C 1.201381 2.442440 1.948393 3.562270 2.525316 12 H 1.962259 3.421007 2.251618 4.457105 3.587090 13 H 1.929062 2.571252 2.878049 3.703701 2.202474 14 C 3.985292 3.605053 4.469721 2.443229 3.763078 15 H 4.456481 3.743915 5.066559 2.564696 3.698501 16 H 4.600311 4.497207 5.006272 3.425355 4.661545 6 7 8 9 10 6 H 0.000000 7 C 3.602127 0.000000 8 H 2.780695 2.137133 0.000000 9 H 2.445889 2.140677 1.746544 0.000000 10 H 3.936549 1.068375 3.067511 2.500988 0.000000 11 C 3.147306 3.597333 4.314547 4.173082 3.499379 12 H 4.028763 4.296368 5.284654 4.959689 3.967229 13 H 3.353182 3.788991 4.228503 4.509144 3.950785 14 C 4.544973 1.195819 2.547801 3.126221 1.957153 15 H 4.621303 1.916873 2.221706 3.344458 2.884341 16 H 5.471237 1.960980 3.611769 4.009190 2.254348 11 12 13 14 15 11 C 0.000000 12 H 1.067702 0.000000 13 H 1.059296 1.871431 0.000000 14 C 4.305461 4.997294 4.270629 0.000000 15 H 4.781409 5.600310 4.554037 1.053819 0.000000 16 H 4.763332 5.282035 4.775067 1.069140 1.868773 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 1.611155 -0.084080 -0.371083 2 6 0 0.810781 1.076123 0.308294 3 1 0 1.807623 0.020927 -1.394479 4 6 0 -0.791678 1.093541 -0.110187 5 1 0 0.902371 0.920413 1.355831 6 1 0 1.284354 2.021191 0.062997 7 6 0 -1.416919 -0.314274 -0.410337 8 1 0 -1.391039 1.541263 0.649687 9 1 0 -0.881960 1.667957 -1.016207 10 1 0 -1.089421 -0.808291 -1.299223 11 6 0 2.050472 -1.026868 0.230140 12 1 0 2.626674 -1.761086 -0.288419 13 1 0 1.895787 -1.043754 1.277944 14 6 0 -2.250150 -0.828107 0.276456 15 1 0 -2.589280 -0.273199 1.105673 16 1 0 -2.647074 -1.783427 0.006500 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9332923 2.1744844 1.7751124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3161916818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999438 0.032864 -0.003872 0.005430 Ang= 3.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723084. 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. SCF Done: E(RHF) = -231.625046724 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.9981 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 -0.026752882 -0.194815121 -0.109772187 2 6 0.027067103 -0.018643066 0.025717284 3 1 0.018418004 -0.017070647 -0.007843841 4 6 0.034503386 0.028130237 0.004232600 5 1 -0.015062325 0.004502142 0.004424403 6 1 -0.000920944 -0.005845714 0.002841489 7 6 0.116511294 0.021462279 -0.213058092 8 1 -0.013074198 0.000619319 -0.005674219 9 1 -0.000178047 -0.004177215 -0.005929565 10 1 0.006912347 0.004069813 -0.008674996 11 6 -0.003037213 0.167779543 0.089255344 12 1 -0.003068430 0.012093206 0.008767941 13 1 -0.002937460 0.018944531 0.015098961 14 6 -0.106279056 -0.016828455 0.171942137 15 1 -0.020959835 0.001206731 0.019048673 16 1 -0.011141746 -0.001427584 0.009624069 ------------------------------------------------------------------- Cartesian Forces: Max 0.213058092 RMS 0.063640520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.244191425 RMS 0.041896704 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 10 9 ITU= 0 1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00150 0.00248 0.01261 0.02037 Eigenvalues --- 0.02681 0.02699 0.02815 0.03605 0.03797 Eigenvalues --- 0.05101 0.05246 0.05804 0.09292 0.09569 Eigenvalues --- 0.12746 0.13032 0.15281 0.15762 0.15997 Eigenvalues --- 0.16000 0.16001 0.16097 0.20193 0.21964 Eigenvalues --- 0.22027 0.27806 0.28519 0.29399 0.36908 Eigenvalues --- 0.37204 0.37227 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37475 0.37948 0.53844 Eigenvalues --- 0.54265 1.05770 RFO step: Lambda=-4.31998504D-03 EMin= 1.14421651D-03 Quartic linear search produced a step of -0.94887. Iteration 1 RMS(Cart)= 0.16050580 RMS(Int)= 0.01741258 Iteration 2 RMS(Cart)= 0.05190591 RMS(Int)= 0.00068702 Iteration 3 RMS(Cart)= 0.00113781 RMS(Int)= 0.00029039 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00029039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95682 -0.02212 -0.10222 0.00079 -0.10143 2.85539 R2 1.97923 0.02485 0.05600 -0.00085 0.05514 2.03437 R3 2.27028 0.22886 0.21392 -0.00119 0.21273 2.48301 R4 3.12994 -0.04335 -0.16445 -0.02453 -0.18898 2.94095 R5 2.00878 0.01529 0.03738 -0.00203 0.03535 2.04412 R6 2.05067 -0.00178 0.00125 0.00093 0.00219 2.05286 R7 2.96570 -0.02518 -0.11134 0.00160 -0.10974 2.85596 R8 2.01510 0.01172 0.03246 0.00032 0.03278 2.04788 R9 2.03440 0.00588 0.01673 -0.00151 0.01523 2.04963 R10 2.01894 0.00657 0.01185 -0.00377 0.00808 2.02702 R11 2.25977 0.24419 0.22507 -0.00061 0.22446 2.48423 R12 2.01766 0.00473 0.01076 -0.00012 0.01065 2.02831 R13 2.00178 0.01334 0.02820 -0.00125 0.02695 2.02873 R14 1.99143 0.01847 0.03941 -0.00075 0.03867 2.03010 R15 2.02038 0.00346 0.00790 -0.00014 0.00775 2.02813 A1 2.03295 -0.00924 -0.01178 -0.00104 -0.01267 2.02028 A2 2.15514 0.00380 0.02063 0.00259 0.02336 2.17851 A3 2.09333 0.00555 -0.00791 -0.00168 -0.00945 2.08388 A4 1.97468 -0.00390 0.00885 -0.01267 -0.00442 1.97026 A5 1.84958 0.00615 0.06673 0.02654 0.09311 1.94269 A6 1.90116 0.00331 -0.01154 -0.00467 -0.01690 1.88426 A7 1.91122 -0.00191 -0.00547 0.00830 0.00252 1.91374 A8 1.93473 -0.00410 -0.05827 -0.00146 -0.06018 1.87454 A9 1.88886 0.00111 0.00052 -0.01527 -0.01452 1.87434 A10 2.00903 -0.01272 -0.02887 -0.01380 -0.04330 1.96573 A11 1.94784 -0.00318 -0.05641 -0.01160 -0.06833 1.87950 A12 1.87484 0.00274 0.01927 0.01985 0.03921 1.91406 A13 1.86398 0.00862 0.03399 -0.00245 0.03014 1.89412 A14 1.85904 0.00688 0.05314 0.02894 0.08193 1.94097 A15 1.90556 -0.00170 -0.01996 -0.02025 -0.03999 1.86558 A16 2.03957 -0.01113 -0.01215 0.00838 -0.00366 2.03592 A17 2.15701 0.00373 0.01198 -0.00686 0.00524 2.16225 A18 2.08604 0.00743 -0.00009 -0.00163 -0.00160 2.08443 A19 2.08741 0.00619 0.03844 0.00100 0.03953 2.12693 A20 2.04219 0.01731 0.08117 0.00449 0.08575 2.12794 A21 2.15107 -0.02302 -0.11730 -0.00558 -0.12279 2.02828 A22 2.03744 0.01856 0.08734 0.00571 0.09323 2.13067 A23 2.09164 0.00537 0.03395 0.00100 0.03513 2.12677 A24 2.15283 -0.02371 -0.12014 -0.00712 -0.12708 2.02574 D1 1.27278 -0.00296 -0.08627 -0.08785 -0.17421 1.09858 D2 -2.91598 -0.00351 -0.04043 -0.06746 -0.10772 -3.02371 D3 -0.88732 0.00261 -0.00967 -0.07363 -0.08343 -0.97074 D4 -1.93290 -0.00081 0.01521 -0.09026 -0.07511 -2.00800 D5 0.16152 -0.00136 0.06106 -0.06987 -0.00862 0.15289 D6 2.19019 0.00476 0.09182 -0.07605 0.01567 2.20586 D7 -3.09241 -0.00275 -0.08718 0.02427 -0.06290 3.12788 D8 -0.02464 0.00314 -0.00185 0.02267 0.02084 -0.00380 D9 -0.01702 -0.00105 0.01771 0.02181 0.03950 0.02248 D10 3.05075 0.00485 0.10304 0.02021 0.12323 -3.10920 D11 0.54696 0.00386 0.02093 0.29312 0.31349 0.86046 D12 2.67499 0.00322 0.00278 0.27010 0.27321 2.94820 D13 -1.52001 0.00101 -0.04179 0.25108 0.20899 -1.31103 D14 -1.51185 -0.00013 -0.06622 0.26217 0.19553 -1.31631 D15 0.61618 -0.00077 -0.08437 0.23915 0.15525 0.77143 D16 2.70436 -0.00297 -0.12894 0.22013 0.09103 2.79539 D17 2.68852 0.00226 -0.02961 0.27669 0.24691 2.93543 D18 -1.46663 0.00161 -0.04776 0.25367 0.20662 -1.26001 D19 0.62155 -0.00059 -0.09234 0.23465 0.14240 0.76395 D20 -1.21296 -0.00155 0.00826 0.05271 0.06093 -1.15203 D21 1.96507 -0.00247 -0.06836 0.05606 -0.01251 1.95256 D22 2.89756 0.00465 0.07489 0.07920 0.15435 3.05191 D23 -0.20760 0.00373 -0.00173 0.08255 0.08091 -0.12669 D24 0.86283 -0.00090 0.05208 0.08962 0.14175 1.00458 D25 -2.24233 -0.00182 -0.02453 0.09297 0.06831 -2.17402 D26 0.03465 -0.00346 -0.00406 -0.01718 -0.02137 0.01328 D27 3.12381 0.00053 0.05711 -0.02578 0.03121 -3.12817 D28 -3.06960 -0.00404 -0.08288 -0.01394 -0.09670 3.11689 D29 0.01956 -0.00004 -0.02171 -0.02254 -0.04412 -0.02456 Item Value Threshold Converged? Maximum Force 0.244191 0.000450 NO RMS Force 0.041897 0.000300 NO Maximum Displacement 0.607385 0.001800 NO RMS Displacement 0.187673 0.001200 NO Predicted change in Energy=-9.078879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.664854 0.081426 -0.399123 2 6 0 1.376174 -0.692038 -0.554664 3 1 0 3.538581 -0.373108 -0.833797 4 6 0 1.410692 -2.075265 0.157739 5 1 0 0.529406 -0.120669 -0.198847 6 1 0 1.221676 -0.875967 -1.614101 7 6 0 1.900193 -1.982419 1.584563 8 1 0 0.400347 -2.467106 0.165158 9 1 0 2.013192 -2.768225 -0.419488 10 1 0 2.922213 -1.688307 1.724405 11 6 0 2.783669 1.219106 0.247435 12 1 0 3.726984 1.722894 0.339133 13 1 0 1.945011 1.692917 0.721438 14 6 0 1.140959 -2.199594 2.635550 15 1 0 0.106245 -2.473909 2.545018 16 1 0 1.520039 -2.112717 3.635849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511005 0.000000 3 H 1.076542 2.203551 0.000000 4 C 2.556234 1.556286 2.899723 0.000000 5 H 2.154319 1.081704 3.085777 2.173538 0.000000 6 H 2.115546 1.086327 2.495954 2.147896 1.747185 7 C 2.962967 2.552640 3.335066 1.511311 2.919884 8 H 3.455636 2.149709 3.902724 1.083694 2.378008 9 H 2.923283 2.175917 2.869677 1.084615 3.043001 10 H 2.776249 2.928642 2.941778 2.211080 3.447015 11 C 1.313953 2.505370 2.067390 3.570154 2.660051 12 H 2.089870 3.486700 2.409249 4.452429 3.729966 13 H 2.090630 2.764060 3.037545 3.847396 2.477894 14 C 4.090787 3.536313 4.595760 2.495548 3.567875 15 H 4.663065 3.794181 5.254587 2.749473 3.639450 16 H 4.733484 4.427124 5.203700 3.480031 4.433341 6 7 8 9 10 6 H 0.000000 7 C 3.451966 0.000000 8 H 2.524295 2.121125 0.000000 9 H 2.373654 2.155570 1.741767 0.000000 10 H 3.833711 1.072652 3.065549 2.566870 0.000000 11 C 3.208500 3.580252 4.390348 4.115487 3.263999 12 H 4.104359 4.314812 5.352838 4.866490 3.768677 13 H 3.546424 3.775592 4.472274 4.605231 3.659719 14 C 4.451744 1.314600 2.592856 3.227598 2.065058 15 H 4.593024 2.093390 2.397973 3.537141 3.036486 16 H 5.401902 2.090280 3.664014 4.137470 2.408285 11 12 13 14 15 11 C 0.000000 12 H 1.073337 0.000000 13 H 1.073556 1.822768 0.000000 14 C 4.482086 5.229432 4.411572 0.000000 15 H 5.107431 5.965637 4.906011 1.074280 0.000000 16 H 4.917231 5.518230 4.812198 1.073242 1.821863 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 1.614939 0.068159 -0.320363 2 6 0 0.688676 0.999834 0.426066 3 1 0 1.819573 0.332787 -1.343612 4 6 0 -0.740588 1.052120 -0.187528 5 1 0 0.625565 0.735709 1.473127 6 1 0 1.103865 2.002034 0.368453 7 6 0 -1.320129 -0.322514 -0.429545 8 1 0 -1.380267 1.577169 0.512134 9 1 0 -0.724731 1.637560 -1.100435 10 1 0 -0.833658 -0.926028 -1.170962 11 6 0 2.136480 -1.029816 0.178552 12 1 0 2.780519 -1.664673 -0.399568 13 1 0 1.935686 -1.347567 1.184156 14 6 0 -2.340106 -0.815742 0.237198 15 1 0 -2.844242 -0.257252 1.004018 16 1 0 -2.717945 -1.801990 0.046407 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1105077 2.1328421 1.7652803 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8993168155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.009568 0.009516 -0.001997 Ang= 1.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 -0.023316 0.012942 -0.008055 Ang= -3.19 deg. Keep R1 ints in memory in canonical form, NReq=4722956. 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. SCF Done: E(RHF) = -231.690127421 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.001385241 -0.002793303 0.002112712 2 6 0.004639688 -0.002242121 -0.005659545 3 1 -0.000380671 -0.000336227 -0.001776945 4 6 -0.004410854 0.001346877 0.002905414 5 1 0.001621894 0.001724658 0.003334625 6 1 -0.002438178 0.000376159 -0.000645549 7 6 -0.001279288 0.000863718 -0.002258818 8 1 -0.000516901 -0.001661248 -0.001248010 9 1 0.003756263 0.001086571 0.001247955 10 1 0.001482055 -0.000496331 -0.000924904 11 6 0.000661823 0.002687019 0.001242972 12 1 0.000226467 0.000085406 -0.000115196 13 1 -0.000763966 0.000454605 -0.000455735 14 6 -0.001092868 -0.000879367 0.002401645 15 1 -0.000276874 -0.000613856 -0.000331270 16 1 0.000156650 0.000397442 0.000170649 ------------------------------------------------------------------- Cartesian Forces: Max 0.005659545 RMS 0.001937148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003136045 RMS 0.001019478 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 9 11 DE= -3.38D-03 DEPred=-9.08D-03 R= 3.72D-01 Trust test= 3.72D-01 RLast= 8.27D-01 DXMaxT set to 2.60D+00 ITU= 0 0 1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00196 0.00247 0.01258 0.01703 Eigenvalues --- 0.02679 0.02682 0.02854 0.03483 0.03941 Eigenvalues --- 0.04611 0.05365 0.06606 0.09196 0.09241 Eigenvalues --- 0.12744 0.12818 0.15185 0.15796 0.15999 Eigenvalues --- 0.16000 0.16002 0.16078 0.20278 0.21920 Eigenvalues --- 0.21994 0.28020 0.28519 0.29400 0.36881 Eigenvalues --- 0.37224 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.37273 0.37480 0.38423 0.53829 Eigenvalues --- 0.54184 1.09931 RFO step: Lambda=-1.70522701D-03 EMin= 1.02794277D-03 Quartic linear search produced a step of 0.66604. Iteration 1 RMS(Cart)= 0.13901196 RMS(Int)= 0.03922641 Iteration 2 RMS(Cart)= 0.06942204 RMS(Int)= 0.00136606 Iteration 3 RMS(Cart)= 0.00210631 RMS(Int)= 0.00004865 Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00004864 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85539 -0.00125 0.00419 -0.00828 -0.00408 2.85130 R2 2.03437 0.00055 -0.00258 0.00260 0.00002 2.03439 R3 2.48301 0.00314 -0.00847 0.00064 -0.00783 2.47518 R4 2.94095 0.00081 -0.01044 0.00108 -0.00936 2.93160 R5 2.04412 0.00074 -0.00270 0.00299 0.00030 2.04442 R6 2.05286 0.00091 0.00058 0.00461 0.00519 2.05805 R7 2.85596 -0.00126 0.00506 -0.00839 -0.00332 2.85264 R8 2.04788 0.00107 -0.00095 0.00474 0.00379 2.05167 R9 2.04963 0.00073 -0.00160 0.00344 0.00184 2.05146 R10 2.02702 0.00116 -0.00294 0.00433 0.00139 2.02841 R11 2.48423 0.00267 -0.00848 -0.00070 -0.00918 2.47506 R12 2.02831 0.00023 -0.00046 0.00097 0.00051 2.02882 R13 2.02873 0.00060 -0.00184 0.00204 0.00019 2.02892 R14 2.03010 0.00045 -0.00191 0.00158 -0.00033 2.02976 R15 2.02813 0.00025 -0.00038 0.00103 0.00065 2.02878 A1 2.02028 -0.00134 -0.00017 -0.01447 -0.01465 2.00562 A2 2.17851 0.00057 0.00108 0.00712 0.00819 2.18670 A3 2.08388 0.00080 -0.00074 0.00732 0.00657 2.09046 A4 1.97026 0.00096 -0.00916 -0.00052 -0.00973 1.96054 A5 1.94269 -0.00150 0.01517 -0.01620 -0.00108 1.94161 A6 1.88426 0.00030 -0.00316 0.01144 0.00828 1.89254 A7 1.91374 -0.00046 0.00552 -0.01017 -0.00469 1.90906 A8 1.87454 0.00029 0.00081 0.00475 0.00554 1.88008 A9 1.87434 0.00048 -0.01003 0.01271 0.00270 1.87704 A10 1.96573 0.00102 -0.00857 -0.00179 -0.01053 1.95520 A11 1.87950 0.00078 -0.00592 0.01722 0.01126 1.89076 A12 1.91406 -0.00100 0.01259 -0.02067 -0.00819 1.90586 A13 1.89412 -0.00019 -0.00378 0.01252 0.00866 1.90278 A14 1.94097 -0.00121 0.01726 -0.01885 -0.00175 1.93922 A15 1.86558 0.00066 -0.01262 0.01424 0.00174 1.86731 A16 2.03592 -0.00153 0.00609 -0.01446 -0.00843 2.02748 A17 2.16225 0.00090 -0.00492 0.00717 0.00218 2.16443 A18 2.08443 0.00065 -0.00100 0.00646 0.00539 2.08982 A19 2.12693 0.00004 -0.00065 0.00240 0.00173 2.12867 A20 2.12794 -0.00027 0.00014 0.00057 0.00069 2.12863 A21 2.02828 0.00024 0.00056 -0.00293 -0.00239 2.02589 A22 2.13067 -0.00027 0.00079 0.00113 0.00190 2.13257 A23 2.12677 -0.00004 -0.00044 0.00150 0.00104 2.12781 A24 2.02574 0.00031 -0.00031 -0.00263 -0.00297 2.02278 D1 1.09858 0.00107 -0.05547 0.05401 -0.00146 1.09712 D2 -3.02371 0.00003 -0.04337 0.02773 -0.01564 -3.03935 D3 -0.97074 -0.00006 -0.04878 0.04091 -0.00789 -0.97863 D4 -2.00800 0.00010 -0.06070 0.05500 -0.00569 -2.01369 D5 0.15289 -0.00094 -0.04860 0.02872 -0.01986 0.13303 D6 2.20586 -0.00103 -0.05401 0.04191 -0.01211 2.19375 D7 3.12788 0.00057 0.01930 -0.01620 0.00312 3.13100 D8 -0.00380 -0.00017 0.01518 -0.02007 -0.00488 -0.00868 D9 0.02248 -0.00040 0.01388 -0.01477 -0.00090 0.02157 D10 -3.10920 -0.00114 0.00975 -0.01864 -0.00890 -3.11810 D11 0.86046 -0.00056 0.19411 0.09451 0.28864 1.14910 D12 2.94820 0.00034 0.18001 0.12033 0.30040 -3.03459 D13 -1.31103 0.00103 0.16853 0.13581 0.30430 -1.00673 D14 -1.31631 0.00105 0.17671 0.12379 0.30050 -1.01581 D15 0.77143 0.00195 0.16262 0.14961 0.31226 1.08368 D16 2.79539 0.00264 0.15114 0.16509 0.31615 3.11154 D17 2.93543 0.00056 0.18524 0.11145 0.29671 -3.05104 D18 -1.26001 0.00146 0.17114 0.13728 0.30847 -0.95155 D19 0.76395 0.00215 0.15966 0.15276 0.31236 1.07631 D20 -1.15203 0.00086 0.03479 0.02674 0.06148 -1.09055 D21 1.95256 0.00138 0.03965 0.00064 0.04032 1.99287 D22 3.05191 -0.00062 0.05023 -0.00192 0.04824 3.10015 D23 -0.12669 -0.00010 0.05510 -0.02802 0.02708 -0.09961 D24 1.00458 -0.00061 0.05785 -0.01602 0.04183 1.04642 D25 -2.17402 -0.00009 0.06271 -0.04212 0.02067 -2.15335 D26 0.01328 0.00021 -0.01138 0.02594 0.01461 0.02789 D27 -3.12817 0.00005 -0.01930 0.04156 0.02231 -3.10587 D28 3.11689 0.00070 -0.00623 -0.00126 -0.00754 3.10935 D29 -0.02456 0.00054 -0.01415 0.01436 0.00016 -0.02440 Item Value Threshold Converged? Maximum Force 0.003136 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.556167 0.001800 NO RMS Displacement 0.205172 0.001200 NO Predicted change in Energy=-2.615398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.655913 0.101019 -0.499773 2 6 0 1.350993 -0.655837 -0.468743 3 1 0 3.436724 -0.364751 -1.076276 4 6 0 1.492510 -2.047385 0.202233 5 1 0 0.581224 -0.089420 0.038258 6 1 0 1.020356 -0.814376 -1.494228 7 6 0 1.827140 -1.936689 1.670060 8 1 0 0.550830 -2.576563 0.092915 9 1 0 2.244003 -2.624427 -0.327654 10 1 0 2.761298 -1.464722 1.908295 11 6 0 2.895072 1.223069 0.132213 12 1 0 3.849223 1.712473 0.080150 13 1 0 2.148948 1.706510 0.734149 14 6 0 1.027728 -2.318835 2.634596 15 1 0 0.071550 -2.768220 2.441005 16 1 0 1.286722 -2.194829 3.669068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508844 0.000000 3 H 1.076551 2.191826 0.000000 4 C 2.542039 1.551335 2.871552 0.000000 5 H 2.151762 1.081860 3.077640 2.165861 0.000000 6 H 2.121777 1.089071 2.493126 2.149702 1.751260 7 C 3.089870 2.538065 3.550226 1.509552 2.761790 8 H 3.457181 2.155205 3.819359 1.085699 2.487929 9 H 2.761767 2.166269 2.662547 1.085587 3.053684 10 H 2.874273 2.879854 3.251738 2.204533 3.184527 11 C 1.309809 2.505118 2.067609 3.559207 2.661831 12 H 2.087362 3.485876 2.412952 4.439091 3.732075 13 H 2.087385 2.768458 3.037454 3.847800 2.483422 14 C 4.281466 3.535643 4.836556 2.491204 3.451178 15 H 4.853828 3.816513 5.428842 2.747878 3.634409 16 H 4.952256 4.415213 5.521773 3.476066 4.255967 6 7 8 9 10 6 H 0.000000 7 C 3.452999 0.000000 8 H 2.417598 2.127391 0.000000 9 H 2.476791 2.153513 1.745281 0.000000 10 H 3.876982 1.073387 3.068870 2.571377 0.000000 11 C 3.211083 3.672809 4.464776 3.929198 3.224373 12 H 4.106838 4.464640 5.410674 4.642385 3.823645 13 H 3.548838 3.775233 4.616262 4.460210 3.436611 14 C 4.394387 1.309743 2.598845 3.216774 2.064531 15 H 4.494864 2.089951 2.404157 3.522173 3.036055 16 H 5.351283 2.086797 3.670985 4.132158 2.409928 11 12 13 14 15 11 C 0.000000 12 H 1.073606 0.000000 13 H 1.073658 1.821725 0.000000 14 C 4.721650 5.544139 4.590450 0.000000 15 H 5.406772 6.318311 5.220358 1.074104 0.000000 16 H 5.174762 5.891837 4.957583 1.073587 1.820318 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 1.692801 0.135484 -0.268857 2 6 0 0.648529 0.919092 0.487494 3 1 0 1.967687 0.550100 -1.223579 4 6 0 -0.705876 0.977091 -0.266736 5 1 0 0.491420 0.509905 1.476586 6 1 0 1.004987 1.941119 0.607801 7 6 0 -1.351337 -0.383076 -0.376604 8 1 0 -1.370965 1.641553 0.276300 9 1 0 -0.549944 1.416200 -1.247230 10 1 0 -0.805281 -1.122789 -0.930505 11 6 0 2.235443 -0.986687 0.133477 12 1 0 2.969140 -1.505814 -0.453742 13 1 0 1.971361 -1.442305 1.069113 14 6 0 -2.477452 -0.708966 0.207423 15 1 0 -3.040741 -0.008422 0.795337 16 1 0 -2.890312 -1.697175 0.132734 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7808535 1.9809369 1.6932665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2447610621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000007 0.008329 0.000823 Ang= 0.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722999. 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. SCF Done: E(RHF) = -231.692175104 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.001387398 -0.008721986 -0.001103032 2 6 0.000638873 -0.001118659 -0.005570838 3 1 0.000255992 0.000462506 -0.001205468 4 6 -0.004067229 -0.001402397 0.000889441 5 1 0.000705569 0.001257574 0.001762530 6 1 -0.000383848 0.000551988 0.001145619 7 6 0.003504293 0.004443305 -0.007354554 8 1 0.000544247 -0.000266188 -0.000127590 9 1 0.002180597 0.000764504 0.001091593 10 1 0.001789794 -0.000551016 -0.000593554 11 6 0.001974470 0.007892082 0.004053022 12 1 0.000154327 -0.000212231 -0.000078512 13 1 -0.000888528 0.000384324 -0.000148528 14 6 -0.005130529 -0.002610636 0.007736718 15 1 -0.000234015 -0.000834232 -0.000530100 16 1 0.000343387 -0.000038939 0.000033253 ------------------------------------------------------------------- Cartesian Forces: Max 0.008721986 RMS 0.002938853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009412854 RMS 0.001721485 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.05D-03 DEPred=-2.62D-03 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-01 DXNew= 4.3790D+00 2.7633D+00 Trust test= 7.83D-01 RLast= 9.21D-01 DXMaxT set to 2.76D+00 ITU= 1 0 0 1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00237 0.00329 0.01281 0.01550 Eigenvalues --- 0.02681 0.02686 0.02864 0.03345 0.03928 Eigenvalues --- 0.04180 0.05362 0.06307 0.09083 0.09116 Eigenvalues --- 0.12661 0.12754 0.15201 0.15626 0.16000 Eigenvalues --- 0.16000 0.16046 0.16090 0.20191 0.21923 Eigenvalues --- 0.22027 0.27895 0.28524 0.29353 0.36882 Eigenvalues --- 0.37222 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37253 0.37308 0.37502 0.38208 0.53863 Eigenvalues --- 0.54303 1.11205 RFO step: Lambda=-9.00219233D-04 EMin= 1.62456178D-03 Quartic linear search produced a step of 0.12702. Iteration 1 RMS(Cart)= 0.08121354 RMS(Int)= 0.00238471 Iteration 2 RMS(Cart)= 0.00396097 RMS(Int)= 0.00020099 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00020094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85130 -0.00004 -0.00052 0.00223 0.00171 2.85301 R2 2.03439 0.00063 0.00000 -0.00084 -0.00084 2.03355 R3 2.47518 0.00898 -0.00099 0.00620 0.00520 2.48038 R4 2.93160 0.00084 -0.00119 0.00463 0.00345 2.93505 R5 2.04442 0.00098 0.00004 0.00166 0.00170 2.04612 R6 2.05805 -0.00104 0.00066 -0.00189 -0.00123 2.05682 R7 2.85264 -0.00060 -0.00042 0.00084 0.00041 2.85305 R8 2.05167 -0.00033 0.00048 -0.00112 -0.00064 2.05104 R9 2.05146 0.00057 0.00023 0.00138 0.00161 2.05308 R10 2.02841 0.00118 0.00018 0.00257 0.00275 2.03115 R11 2.47506 0.00941 -0.00117 0.00620 0.00504 2.48009 R12 2.02882 0.00004 0.00006 -0.00019 -0.00013 2.02869 R13 2.02892 0.00071 0.00002 0.00101 0.00104 2.02996 R14 2.02976 0.00065 -0.00004 0.00031 0.00027 2.03003 R15 2.02878 0.00011 0.00008 0.00016 0.00024 2.02902 A1 2.00562 0.00050 -0.00186 0.00456 0.00225 2.00788 A2 2.18670 -0.00056 0.00104 -0.00325 -0.00266 2.18404 A3 2.09046 0.00007 0.00083 0.00015 0.00053 2.09099 A4 1.96054 -0.00088 -0.00124 -0.00058 -0.00205 1.95849 A5 1.94161 -0.00084 -0.00014 -0.02259 -0.02286 1.91875 A6 1.89254 0.00072 0.00105 0.01196 0.01286 1.90540 A7 1.90906 0.00028 -0.00060 -0.00681 -0.00760 1.90145 A8 1.88008 0.00067 0.00070 0.02233 0.02292 1.90300 A9 1.87704 0.00014 0.00034 -0.00268 -0.00223 1.87481 A10 1.95520 -0.00051 -0.00134 0.00171 0.00009 1.95529 A11 1.89076 0.00088 0.00143 0.02183 0.02312 1.91388 A12 1.90586 -0.00015 -0.00104 -0.00805 -0.00931 1.89656 A13 1.90278 0.00050 0.00110 0.01064 0.01156 1.91433 A14 1.93922 -0.00104 -0.00022 -0.02617 -0.02654 1.91268 A15 1.86731 0.00042 0.00022 0.00135 0.00170 1.86901 A16 2.02748 -0.00146 -0.00107 -0.00423 -0.00603 2.02146 A17 2.16443 0.00121 0.00028 0.00427 0.00382 2.16826 A18 2.08982 0.00030 0.00068 0.00363 0.00358 2.09340 A19 2.12867 -0.00012 0.00022 -0.00163 -0.00143 2.12723 A20 2.12863 -0.00027 0.00009 -0.00263 -0.00256 2.12607 A21 2.02589 0.00039 -0.00030 0.00427 0.00395 2.02984 A22 2.13257 -0.00038 0.00024 -0.00325 -0.00307 2.12951 A23 2.12781 -0.00009 0.00013 -0.00132 -0.00125 2.12657 A24 2.02278 0.00047 -0.00038 0.00471 0.00427 2.02705 D1 1.09712 0.00081 -0.00019 -0.02441 -0.02464 1.07247 D2 -3.03935 -0.00009 -0.00199 -0.05048 -0.05235 -3.09170 D3 -0.97863 0.00003 -0.00100 -0.05958 -0.06062 -1.03926 D4 -2.01369 0.00015 -0.00072 -0.08023 -0.08101 -2.09470 D5 0.13303 -0.00075 -0.00252 -0.10630 -0.10872 0.02431 D6 2.19375 -0.00063 -0.00154 -0.11539 -0.11699 2.07676 D7 3.13100 0.00027 0.00040 0.03597 0.03635 -3.11584 D8 -0.00868 -0.00016 -0.00062 0.02434 0.02371 0.01503 D9 0.02157 -0.00043 -0.00011 -0.02243 -0.02253 -0.00095 D10 -3.11810 -0.00086 -0.00113 -0.03405 -0.03517 3.12991 D11 1.14910 -0.00148 0.03666 -0.03832 -0.00172 1.14738 D12 -3.03459 -0.00059 0.03816 -0.00957 0.02862 -3.00596 D13 -1.00673 0.00030 0.03865 -0.00028 0.03831 -0.96842 D14 -1.01581 0.00001 0.03817 -0.00381 0.03430 -0.98152 D15 1.08368 0.00090 0.03966 0.02494 0.06464 1.14832 D16 3.11154 0.00180 0.04016 0.03423 0.07432 -3.09732 D17 -3.05104 -0.00067 0.03769 -0.00936 0.02835 -3.02269 D18 -0.95155 0.00021 0.03918 0.01939 0.05869 -0.89286 D19 1.07631 0.00111 0.03968 0.02868 0.06837 1.14469 D20 -1.09055 0.00046 0.00781 0.07085 0.07867 -1.01187 D21 1.99287 0.00140 0.00512 0.14438 0.14937 2.14225 D22 3.10015 -0.00065 0.00613 0.03544 0.04158 -3.14145 D23 -0.09961 0.00030 0.00344 0.10896 0.11228 0.01267 D24 1.04642 -0.00085 0.00531 0.04270 0.04820 1.09461 D25 -2.15335 0.00009 0.00263 0.11623 0.11889 -2.03446 D26 0.02789 0.00010 0.00186 -0.03028 -0.02852 -0.00063 D27 -3.10587 -0.00062 0.00283 -0.05134 -0.04860 3.12872 D28 3.10935 0.00102 -0.00096 0.04548 0.04462 -3.12921 D29 -0.02440 0.00030 0.00002 0.02442 0.02454 0.00013 Item Value Threshold Converged? Maximum Force 0.009413 0.000450 NO RMS Force 0.001721 0.000300 NO Maximum Displacement 0.314504 0.001800 NO RMS Displacement 0.080344 0.001200 NO Predicted change in Energy=-5.403117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.686042 0.087475 -0.482689 2 6 0 1.359756 -0.633649 -0.465909 3 1 0 3.470781 -0.414684 -1.021233 4 6 0 1.455498 -2.023048 0.221627 5 1 0 0.620725 -0.035329 0.051989 6 1 0 1.012411 -0.766937 -1.488770 7 6 0 1.772826 -1.906111 1.693033 8 1 0 0.521613 -2.560365 0.090631 9 1 0 2.229614 -2.603120 -0.272958 10 1 0 2.682569 -1.387832 1.936010 11 6 0 2.918982 1.253520 0.073097 12 1 0 3.878625 1.730485 0.009274 13 1 0 2.156578 1.787869 0.608947 14 6 0 1.025005 -2.401190 2.651196 15 1 0 0.115503 -2.934648 2.445698 16 1 0 1.293706 -2.305417 3.686323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509748 0.000000 3 H 1.076108 2.193800 0.000000 4 C 2.542560 1.553159 2.862325 0.000000 5 H 2.136936 1.082761 3.068962 2.162556 0.000000 6 H 2.131492 1.088420 2.527104 2.167856 1.750030 7 C 3.089031 2.539846 3.531946 1.509771 2.742296 8 H 3.467637 2.173581 3.812844 1.085362 2.527276 9 H 2.737082 2.161643 2.624817 1.086441 3.047567 10 H 2.833134 2.843913 3.211476 2.201888 3.103224 11 C 1.312563 2.506616 2.070011 3.591622 2.635064 12 H 2.088963 3.487067 2.414546 4.472768 3.705920 13 H 2.088861 2.766585 3.039055 3.894178 2.448081 14 C 4.332867 3.598973 4.838880 2.496221 3.537884 15 H 4.931161 3.914105 5.443135 2.751925 3.793566 16 H 5.004517 4.476628 5.520472 3.479946 4.337578 6 7 8 9 10 6 H 0.000000 7 C 3.464075 0.000000 8 H 2.439626 2.135715 0.000000 9 H 2.516217 2.135322 1.746795 0.000000 10 H 3.860577 1.074840 3.074083 2.561568 0.000000 11 C 3.186956 3.731104 4.504821 3.933022 3.240845 12 H 4.086128 4.527059 5.448629 4.645324 3.855745 13 H 3.498081 3.868850 4.674282 4.479272 3.481787 14 C 4.450872 1.312409 2.614429 3.168996 2.070243 15 H 4.580770 2.090721 2.418958 3.459836 3.040107 16 H 5.406258 2.088589 3.686479 4.079272 2.415471 11 12 13 14 15 11 C 0.000000 12 H 1.073538 0.000000 13 H 1.074208 1.824376 0.000000 14 C 4.857021 5.673945 4.795776 0.000000 15 H 5.570412 6.469987 5.462767 1.074244 0.000000 16 H 5.325689 6.040779 5.193244 1.073713 1.822976 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 1.685134 0.116591 -0.306608 2 6 0 0.664636 0.918953 0.464195 3 1 0 1.911751 0.491833 -1.289382 4 6 0 -0.714371 0.955471 -0.249464 5 1 0 0.537004 0.500021 1.454436 6 1 0 1.028500 1.937523 0.585745 7 6 0 -1.358921 -0.408617 -0.306255 8 1 0 -1.372526 1.649729 0.263223 9 1 0 -0.574003 1.334275 -1.258007 10 1 0 -0.787857 -1.176214 -0.796114 11 6 0 2.305309 -0.948869 0.143948 12 1 0 3.040546 -1.467173 -0.441946 13 1 0 2.111961 -1.344753 1.123649 14 6 0 -2.544430 -0.685984 0.183697 15 1 0 -3.148075 0.057991 0.669614 16 1 0 -2.971437 -1.668501 0.111702 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0855537 1.9117300 1.6491661 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5581638930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010702 -0.001740 -0.001441 Ang= 1.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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. SCF Done: E(RHF) = -231.692485397 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.001947157 -0.004342135 -0.004642580 2 6 -0.001497472 0.000459819 0.001385809 3 1 0.001195912 -0.000473463 0.000170213 4 6 0.000181983 0.000121097 -0.000914995 5 1 -0.000662430 0.000524287 0.000590075 6 1 0.001225190 -0.000922363 0.000992291 7 6 0.002877590 -0.000245748 -0.004460582 8 1 0.000114510 0.001164312 0.000058737 9 1 0.000999391 0.000004574 -0.000137359 10 1 -0.000305243 0.000975833 -0.000337152 11 6 0.000926235 0.004390138 0.002139549 12 1 0.000145259 -0.000297532 0.000490876 13 1 -0.000128820 0.000092534 0.000236184 14 6 -0.002325997 -0.001982266 0.004593961 15 1 -0.000593932 0.000149841 -0.000103647 16 1 -0.000205015 0.000381071 -0.000061381 ------------------------------------------------------------------- Cartesian Forces: Max 0.004642580 RMS 0.001728971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005561586 RMS 0.001050392 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.10D-04 DEPred=-5.40D-04 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 4.6474D+00 1.0934D+00 Trust test= 5.74D-01 RLast= 3.64D-01 DXMaxT set to 2.76D+00 ITU= 1 1 0 0 1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00234 0.00310 0.01276 0.01899 Eigenvalues --- 0.02673 0.02686 0.02904 0.03679 0.04054 Eigenvalues --- 0.04735 0.05321 0.06076 0.09102 0.09135 Eigenvalues --- 0.12619 0.12753 0.15144 0.15640 0.15946 Eigenvalues --- 0.16000 0.16001 0.16084 0.20137 0.21763 Eigenvalues --- 0.21936 0.27819 0.28511 0.29452 0.36875 Eigenvalues --- 0.36934 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.37349 0.37468 0.38169 0.53778 Eigenvalues --- 0.54085 0.93333 RFO step: Lambda=-2.81441596D-04 EMin= 2.17667918D-03 Quartic linear search produced a step of -0.26070. Iteration 1 RMS(Cart)= 0.03952776 RMS(Int)= 0.00078435 Iteration 2 RMS(Cart)= 0.00134042 RMS(Int)= 0.00004608 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00004608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85301 -0.00012 -0.00044 -0.00094 -0.00138 2.85163 R2 2.03355 0.00101 0.00022 0.00242 0.00264 2.03619 R3 2.48038 0.00510 -0.00136 0.00749 0.00613 2.48652 R4 2.93505 -0.00107 -0.00090 -0.00149 -0.00239 2.93265 R5 2.04612 0.00102 -0.00044 0.00352 0.00307 2.04919 R6 2.05682 -0.00121 0.00032 -0.00370 -0.00338 2.05344 R7 2.85305 -0.00053 -0.00011 -0.00332 -0.00343 2.84962 R8 2.05104 -0.00068 0.00017 -0.00196 -0.00180 2.04924 R9 2.05308 0.00077 -0.00042 0.00282 0.00240 2.05547 R10 2.03115 0.00014 -0.00072 0.00161 0.00089 2.03204 R11 2.48009 0.00556 -0.00131 0.00815 0.00684 2.48693 R12 2.02869 -0.00003 0.00003 -0.00008 -0.00005 2.02865 R13 2.02996 0.00026 -0.00027 0.00128 0.00101 2.03097 R14 2.03003 0.00045 -0.00007 0.00154 0.00147 2.03150 R15 2.02902 -0.00008 -0.00006 -0.00003 -0.00009 2.02893 A1 2.00788 0.00070 -0.00059 0.00664 0.00593 2.01380 A2 2.18404 -0.00050 0.00069 -0.00279 -0.00222 2.18182 A3 2.09099 -0.00018 -0.00014 -0.00327 -0.00353 2.08745 A4 1.95849 -0.00058 0.00053 -0.00367 -0.00311 1.95537 A5 1.91875 0.00046 0.00596 -0.00021 0.00578 1.92453 A6 1.90540 0.00005 -0.00335 0.00078 -0.00261 1.90279 A7 1.90145 0.00034 0.00198 0.00170 0.00375 1.90520 A8 1.90300 -0.00061 -0.00598 -0.00521 -0.01119 1.89181 A9 1.87481 0.00038 0.00058 0.00705 0.00762 1.88243 A10 1.95529 -0.00034 -0.00002 -0.00252 -0.00248 1.95281 A11 1.91388 -0.00053 -0.00603 -0.00005 -0.00604 1.90784 A12 1.89656 0.00014 0.00243 -0.00408 -0.00160 1.89495 A13 1.91433 0.00028 -0.00301 0.00546 0.00248 1.91681 A14 1.91268 0.00007 0.00692 -0.00702 -0.00007 1.91260 A15 1.86901 0.00042 -0.00044 0.00861 0.00813 1.87715 A16 2.02146 -0.00099 0.00157 -0.00652 -0.00484 2.01662 A17 2.16826 0.00113 -0.00100 0.00673 0.00584 2.17410 A18 2.09340 -0.00013 -0.00093 -0.00016 -0.00099 2.09242 A19 2.12723 -0.00004 0.00037 -0.00010 0.00027 2.12750 A20 2.12607 0.00005 0.00067 -0.00063 0.00003 2.12610 A21 2.02984 -0.00001 -0.00103 0.00079 -0.00025 2.02958 A22 2.12951 -0.00002 0.00080 -0.00128 -0.00047 2.12903 A23 2.12657 -0.00002 0.00032 0.00010 0.00043 2.12700 A24 2.02705 0.00005 -0.00111 0.00118 0.00008 2.02713 D1 1.07247 -0.00079 0.00642 0.01507 0.02147 1.09394 D2 -3.09170 -0.00042 0.01365 0.01461 0.02819 -3.06351 D3 -1.03926 0.00033 0.01580 0.02350 0.03928 -0.99998 D4 -2.09470 -0.00005 0.02112 0.04138 0.06256 -2.03214 D5 0.02431 0.00031 0.02834 0.04092 0.06927 0.09359 D6 2.07676 0.00107 0.03050 0.04980 0.08036 2.15712 D7 -3.11584 -0.00090 -0.00948 -0.02653 -0.03595 3.13140 D8 0.01503 -0.00029 -0.00618 -0.01907 -0.02519 -0.01016 D9 -0.00095 -0.00012 0.00587 0.00106 0.00687 0.00592 D10 3.12991 0.00050 0.00917 0.00853 0.01763 -3.13564 D11 1.14738 0.00055 0.00045 0.04752 0.04796 1.19534 D12 -3.00596 0.00030 -0.00746 0.05273 0.04524 -2.96072 D13 -0.96842 0.00059 -0.00999 0.06071 0.05071 -0.91771 D14 -0.98152 0.00011 -0.00894 0.04903 0.04009 -0.94142 D15 1.14832 -0.00014 -0.01685 0.05424 0.03738 1.18570 D16 -3.09732 0.00015 -0.01938 0.06222 0.04285 -3.05447 D17 -3.02269 -0.00019 -0.00739 0.04255 0.03517 -2.98752 D18 -0.89286 -0.00044 -0.01530 0.04776 0.03246 -0.86040 D19 1.14469 -0.00015 -0.01782 0.05574 0.03793 1.18262 D20 -1.01187 0.00011 -0.02051 0.02091 0.00039 -1.01148 D21 2.14225 -0.00061 -0.03894 0.01605 -0.02285 2.11939 D22 -3.14145 0.00082 -0.01084 0.01885 0.00800 -3.13345 D23 0.01267 0.00010 -0.02927 0.01398 -0.01524 -0.00257 D24 1.09461 0.00011 -0.01257 0.00933 -0.00330 1.09131 D25 -2.03446 -0.00061 -0.03100 0.00446 -0.02654 -2.06099 D26 -0.00063 0.00000 0.00744 0.00377 0.01125 0.01062 D27 3.12872 0.00074 0.01267 0.00376 0.01647 -3.13800 D28 -3.12921 -0.00074 -0.01163 -0.00124 -0.01291 3.14106 D29 0.00013 0.00000 -0.00640 -0.00126 -0.00770 -0.00756 Item Value Threshold Converged? Maximum Force 0.005562 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.143072 0.001800 NO RMS Displacement 0.039640 0.001200 NO Predicted change in Energy=-1.891909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.669285 0.092364 -0.520024 2 6 0 1.348474 -0.635360 -0.465217 3 1 0 3.439821 -0.391838 -1.096943 4 6 0 1.475639 -2.021832 0.220271 5 1 0 0.614021 -0.041158 0.067133 6 1 0 0.984647 -0.785703 -1.478034 7 6 0 1.769630 -1.895516 1.693886 8 1 0 0.556919 -2.579324 0.074994 9 1 0 2.275908 -2.576117 -0.264959 10 1 0 2.661435 -1.349054 1.943604 11 6 0 2.929674 1.230771 0.086257 12 1 0 3.892398 1.701176 0.020577 13 1 0 2.189621 1.741366 0.675061 14 6 0 1.013956 -2.390092 2.651112 15 1 0 0.115428 -2.941191 2.439906 16 1 0 1.263380 -2.271472 3.688643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509016 0.000000 3 H 1.077503 2.198207 0.000000 4 C 2.538238 1.551893 2.872272 0.000000 5 H 2.141656 1.084386 3.076230 2.165388 0.000000 6 H 2.127625 1.086632 2.515599 2.157158 1.754780 7 C 3.108447 2.535172 3.583199 1.507955 2.724041 8 H 3.457463 2.167345 3.803900 1.084411 2.538820 9 H 2.709353 2.160272 2.611123 1.087710 3.049290 10 H 2.854332 2.834721 3.281322 2.197412 3.069794 11 C 1.315808 2.507342 2.071973 3.565334 2.642048 12 H 2.092016 3.488115 2.415447 4.443129 3.712903 13 H 2.092251 2.767055 3.041967 3.857236 2.455501 14 C 4.354171 3.592004 4.891396 2.501550 3.514880 15 H 4.948315 3.908580 5.482708 2.760828 3.780058 16 H 5.027640 4.465273 5.583166 3.483816 4.302476 6 7 8 9 10 6 H 0.000000 7 C 3.450936 0.000000 8 H 2.410793 2.135199 0.000000 9 H 2.518827 2.134622 1.752285 0.000000 10 H 3.851829 1.075311 3.071523 2.555790 0.000000 11 C 3.208786 3.701870 4.488532 3.878551 3.190170 12 H 4.109187 4.499144 5.426883 4.581463 3.810145 13 H 3.531836 3.800173 4.657699 4.419474 3.373797 14 C 4.429985 1.316028 2.623180 3.182861 2.073286 15 H 4.555428 2.094365 2.432831 3.480984 3.043578 16 H 5.383284 2.092053 3.694904 4.092553 2.418796 11 12 13 14 15 11 C 0.000000 12 H 1.073514 0.000000 13 H 1.074744 1.824668 0.000000 14 C 4.833125 5.651868 4.728204 0.000000 15 H 5.555619 6.455248 5.416945 1.075021 0.000000 16 H 5.293338 6.012352 5.103182 1.073663 1.823640 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 1.705357 0.140233 -0.283537 2 6 0 0.660241 0.913563 0.482506 3 1 0 1.970211 0.548977 -1.244679 4 6 0 -0.699402 0.952289 -0.264652 5 1 0 0.514480 0.476958 1.464353 6 1 0 1.005197 1.934792 0.619859 7 6 0 -1.354777 -0.405044 -0.310006 8 1 0 -1.357269 1.662186 0.224434 9 1 0 -0.527827 1.308356 -1.278008 10 1 0 -0.775390 -1.184497 -0.771589 11 6 0 2.277086 -0.970216 0.130441 12 1 0 3.010127 -1.485389 -0.460897 13 1 0 2.035705 -1.411870 1.080047 14 6 0 -2.546801 -0.675316 0.177806 15 1 0 -3.154369 0.077584 0.646500 16 1 0 -2.971092 -1.660152 0.124635 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0524716 1.9228372 1.6549105 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6263797011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003772 0.002343 0.002395 Ang= -0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722985. 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. SCF Done: E(RHF) = -231.692644672 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.000487250 -0.001267892 0.000582400 2 6 -0.000900906 0.000972197 -0.000455342 3 1 -0.000348584 0.000073405 -0.000194159 4 6 0.000760508 -0.000590506 -0.000222972 5 1 0.000312855 -0.000206844 -0.000338039 6 1 -0.000102381 0.000069486 -0.000059532 7 6 0.000487919 0.000080501 0.000137590 8 1 0.000059524 -0.000000616 0.000169703 9 1 -0.000383120 -0.000026248 0.000044023 10 1 -0.000165470 0.000101569 -0.000100596 11 6 0.000090622 0.001056488 0.000717087 12 1 -0.000037914 -0.000022542 -0.000211755 13 1 0.000009666 -0.000095229 -0.000214822 14 6 -0.000356239 -0.000631465 0.000427223 15 1 0.000028400 0.000226970 -0.000102879 16 1 0.000057871 0.000260727 -0.000177930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267892 RMS 0.000425031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958358 RMS 0.000240127 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 Update second derivatives using D2CorX and points 12 13 14 DE= -1.59D-04 DEPred=-1.89D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 4.6474D+00 5.8880D-01 Trust test= 8.42D-01 RLast= 1.96D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 0 0 1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00244 0.00359 0.01354 0.01928 Eigenvalues --- 0.02656 0.02751 0.02896 0.03669 0.04156 Eigenvalues --- 0.04763 0.05353 0.06109 0.09053 0.09086 Eigenvalues --- 0.12502 0.12724 0.15019 0.15627 0.15973 Eigenvalues --- 0.16000 0.16039 0.16129 0.20006 0.21452 Eigenvalues --- 0.22076 0.27712 0.28528 0.30032 0.36902 Eigenvalues --- 0.37096 0.37229 0.37230 0.37230 0.37237 Eigenvalues --- 0.37260 0.37380 0.37460 0.38401 0.52682 Eigenvalues --- 0.54011 0.83448 RFO step: Lambda=-2.99749148D-05 EMin= 2.24156990D-03 Quartic linear search produced a step of -0.12210. Iteration 1 RMS(Cart)= 0.00984843 RMS(Int)= 0.00004664 Iteration 2 RMS(Cart)= 0.00006226 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85163 0.00003 0.00017 -0.00008 0.00009 2.85172 R2 2.03619 -0.00018 -0.00032 0.00000 -0.00033 2.03586 R3 2.48652 0.00096 -0.00075 0.00237 0.00163 2.48814 R4 2.93265 0.00063 0.00029 0.00214 0.00243 2.93508 R5 2.04919 -0.00049 -0.00038 -0.00045 -0.00083 2.04837 R6 2.05344 0.00008 0.00041 -0.00046 -0.00005 2.05339 R7 2.84962 0.00019 0.00042 0.00005 0.00047 2.85010 R8 2.04924 -0.00007 0.00022 -0.00052 -0.00030 2.04894 R9 2.05547 -0.00029 -0.00029 -0.00012 -0.00041 2.05506 R10 2.03204 -0.00011 -0.00011 -0.00018 -0.00028 2.03176 R11 2.48693 0.00032 -0.00084 0.00149 0.00066 2.48759 R12 2.02865 -0.00003 0.00001 -0.00009 -0.00008 2.02856 R13 2.03097 -0.00017 -0.00012 -0.00022 -0.00035 2.03062 R14 2.03150 -0.00012 -0.00018 -0.00003 -0.00021 2.03128 R15 2.02893 -0.00013 0.00001 -0.00033 -0.00032 2.02861 A1 2.01380 -0.00024 -0.00072 0.00036 -0.00037 2.01344 A2 2.18182 0.00006 0.00027 -0.00043 -0.00017 2.18165 A3 2.08745 0.00018 0.00043 0.00021 0.00064 2.08809 A4 1.95537 -0.00084 0.00038 -0.00212 -0.00174 1.95363 A5 1.92453 0.00013 -0.00071 -0.00028 -0.00098 1.92354 A6 1.90279 0.00033 0.00032 0.00092 0.00124 1.90404 A7 1.90520 0.00032 -0.00046 0.00140 0.00094 1.90614 A8 1.89181 0.00025 0.00137 -0.00031 0.00106 1.89287 A9 1.88243 -0.00017 -0.00093 0.00049 -0.00044 1.88199 A10 1.95281 -0.00039 0.00030 0.00002 0.00032 1.95313 A11 1.90784 0.00017 0.00074 -0.00119 -0.00045 1.90739 A12 1.89495 0.00018 0.00020 0.00158 0.00178 1.89673 A13 1.91681 0.00002 -0.00030 -0.00129 -0.00159 1.91522 A14 1.91260 0.00015 0.00001 0.00062 0.00063 1.91324 A15 1.87715 -0.00012 -0.00099 0.00030 -0.00069 1.87645 A16 2.01662 -0.00007 0.00059 -0.00108 -0.00049 2.01612 A17 2.17410 -0.00002 -0.00071 0.00095 0.00024 2.17434 A18 2.09242 0.00009 0.00012 0.00001 0.00012 2.09254 A19 2.12750 -0.00010 -0.00003 -0.00058 -0.00061 2.12689 A20 2.12610 -0.00006 0.00000 -0.00035 -0.00035 2.12574 A21 2.02958 0.00016 0.00003 0.00092 0.00095 2.03053 A22 2.12903 -0.00003 0.00006 -0.00031 -0.00027 2.12876 A23 2.12700 -0.00022 -0.00005 -0.00112 -0.00119 2.12581 A24 2.02713 0.00024 -0.00001 0.00150 0.00147 2.02861 D1 1.09394 0.00014 -0.00262 0.00778 0.00516 1.09910 D2 -3.06351 0.00006 -0.00344 0.00791 0.00447 -3.05904 D3 -0.99998 0.00013 -0.00480 0.00889 0.00410 -0.99588 D4 -2.03214 -0.00012 -0.00764 -0.00306 -0.01070 -2.04285 D5 0.09359 -0.00019 -0.00846 -0.00293 -0.01139 0.08220 D6 2.15712 -0.00012 -0.00981 -0.00194 -0.01176 2.14536 D7 3.13140 0.00028 0.00439 0.00841 0.01280 -3.13899 D8 -0.01016 0.00002 0.00308 0.00218 0.00525 -0.00491 D9 0.00592 0.00002 -0.00084 -0.00285 -0.00368 0.00223 D10 -3.13564 -0.00024 -0.00215 -0.00908 -0.01123 3.13631 D11 1.19534 -0.00008 -0.00586 -0.00715 -0.01300 1.18234 D12 -2.96072 -0.00020 -0.00552 -0.00959 -0.01512 -2.97584 D13 -0.91771 -0.00014 -0.00619 -0.00901 -0.01520 -0.93290 D14 -0.94142 0.00009 -0.00490 -0.00635 -0.01125 -0.95267 D15 1.18570 -0.00003 -0.00456 -0.00880 -0.01336 1.17234 D16 -3.05447 0.00003 -0.00523 -0.00821 -0.01344 -3.06791 D17 -2.98752 -0.00002 -0.00429 -0.00754 -0.01183 -2.99935 D18 -0.86040 -0.00014 -0.00396 -0.00998 -0.01395 -0.87434 D19 1.18262 -0.00009 -0.00463 -0.00939 -0.01403 1.16859 D20 -1.01148 0.00002 -0.00005 0.00090 0.00085 -1.01064 D21 2.11939 -0.00011 0.00279 -0.01192 -0.00913 2.11026 D22 -3.13345 0.00006 -0.00098 0.00329 0.00231 -3.13114 D23 -0.00257 -0.00008 0.00186 -0.00953 -0.00767 -0.01024 D24 1.09131 0.00010 0.00040 0.00332 0.00372 1.09504 D25 -2.06099 -0.00003 0.00324 -0.00950 -0.00626 -2.06725 D26 0.01062 -0.00008 -0.00137 0.00048 -0.00089 0.00973 D27 -3.13800 0.00023 -0.00201 0.01209 0.01008 -3.12792 D28 3.14106 -0.00022 0.00158 -0.01286 -0.01128 3.12978 D29 -0.00756 0.00009 0.00094 -0.00125 -0.00031 -0.00787 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.030609 0.001800 NO RMS Displacement 0.009849 0.001200 NO Predicted change in Energy=-1.817631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.671953 0.089509 -0.509970 2 6 0 1.350067 -0.637127 -0.466474 3 1 0 3.444261 -0.391654 -1.086738 4 6 0 1.473791 -2.026221 0.217243 5 1 0 0.613602 -0.043397 0.062724 6 1 0 0.991718 -0.784160 -1.481700 7 6 0 1.776171 -1.903687 1.689736 8 1 0 0.550646 -2.577522 0.077710 9 1 0 2.266688 -2.586235 -0.273001 10 1 0 2.671631 -1.361544 1.935100 11 6 0 2.925552 1.232603 0.092225 12 1 0 3.885973 1.707431 0.025402 13 1 0 2.179805 1.744705 0.672134 14 6 0 1.017876 -2.387334 2.650944 15 1 0 0.110408 -2.924993 2.443932 16 1 0 1.270092 -2.263358 3.687000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509064 0.000000 3 H 1.077330 2.197871 0.000000 4 C 2.537862 1.553177 2.873139 0.000000 5 H 2.140666 1.083949 3.074927 2.166886 0.000000 6 H 2.128555 1.086608 2.514960 2.159055 1.754123 7 C 3.100639 2.536727 3.574574 1.508206 2.731194 8 H 3.458087 2.168027 3.808801 1.084250 2.534951 9 H 2.716616 2.162557 2.620121 1.087493 3.051464 10 H 2.843223 2.835290 3.266366 2.197191 3.078764 11 C 1.316668 2.508025 2.072975 3.569758 2.640863 12 H 2.092400 3.488512 2.416221 4.449223 3.711496 13 H 2.092666 2.767312 3.042451 3.863323 2.453911 14 C 4.343052 3.590525 4.882658 2.502232 3.515162 15 H 4.937031 3.904043 5.477045 2.761295 3.771864 16 H 5.011561 4.461207 5.569458 3.483811 4.300533 6 7 8 9 10 6 H 0.000000 7 C 3.453508 0.000000 8 H 2.417116 2.134149 0.000000 9 H 2.516740 2.135138 1.751535 0.000000 10 H 3.850974 1.075161 3.070354 2.557255 0.000000 11 C 3.206912 3.702626 4.489704 3.892431 3.192219 12 H 4.105618 4.501272 5.430282 4.598554 3.813159 13 H 3.527848 3.809095 4.657160 4.433720 3.389064 14 C 4.432787 1.316376 2.622215 3.185679 2.073543 15 H 4.557462 2.094431 2.431780 3.485115 3.043542 16 H 5.383398 2.091540 3.693680 4.096225 2.418002 11 12 13 14 15 11 C 0.000000 12 H 1.073469 0.000000 13 H 1.074560 1.825010 0.000000 14 C 4.825994 5.646818 4.726470 0.000000 15 H 5.544472 6.446979 5.406270 1.074910 0.000000 16 H 5.280596 6.001441 5.097211 1.073496 1.824239 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 1.698905 0.135920 -0.287176 2 6 0 0.660617 0.915608 0.481796 3 1 0 1.964474 0.544188 -1.248129 4 6 0 -0.702321 0.957025 -0.261874 5 1 0 0.517738 0.480979 1.464460 6 1 0 1.009944 1.935645 0.616742 7 6 0 -1.354622 -0.401695 -0.317273 8 1 0 -1.361042 1.659322 0.236588 9 1 0 -0.536773 1.324078 -1.272075 10 1 0 -0.773951 -1.175419 -0.786466 11 6 0 2.276320 -0.970537 0.132301 12 1 0 3.012364 -1.484029 -0.456683 13 1 0 2.041200 -1.405250 1.086462 14 6 0 -2.540793 -0.681833 0.180086 15 1 0 -3.144784 0.063130 0.665530 16 1 0 -2.957800 -1.669567 0.126415 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0169064 1.9271982 1.6575075 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6186994290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000562 -0.000383 -0.000470 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692655002 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000107207 0.000484702 -0.000326522 2 6 -0.000149427 0.000167086 0.000470541 3 1 -0.000022030 -0.000168751 0.000238644 4 6 0.000213504 -0.000555685 -0.000192410 5 1 0.000083176 -0.000222964 -0.000023172 6 1 0.000083958 -0.000031331 -0.000065299 7 6 -0.000158173 0.000705123 0.000231017 8 1 -0.000071086 -0.000082197 -0.000002708 9 1 -0.000185818 0.000174806 -0.000101650 10 1 0.000109984 -0.000220346 0.000002657 11 6 -0.000129289 0.000023152 -0.000218683 12 1 0.000055675 -0.000129181 0.000094024 13 1 0.000045454 -0.000141332 0.000071062 14 6 -0.000289485 0.000246869 -0.000105579 15 1 0.000168166 -0.000145885 -0.000035023 16 1 0.000138186 -0.000104064 -0.000036899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705123 RMS 0.000216685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556429 RMS 0.000131861 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 Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.03D-05 DEPred=-1.82D-05 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 4.6474D+00 1.6113D-01 Trust test= 5.68D-01 RLast= 5.37D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 0 0 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00224 0.00243 0.00349 0.01671 0.01933 Eigenvalues --- 0.02679 0.02892 0.03571 0.03883 0.04184 Eigenvalues --- 0.04841 0.05345 0.06084 0.09065 0.09261 Eigenvalues --- 0.12563 0.12945 0.14796 0.15639 0.15980 Eigenvalues --- 0.16001 0.16050 0.16073 0.20021 0.21789 Eigenvalues --- 0.22696 0.27492 0.28533 0.29123 0.36927 Eigenvalues --- 0.37116 0.37173 0.37229 0.37230 0.37230 Eigenvalues --- 0.37273 0.37437 0.37504 0.38069 0.47657 Eigenvalues --- 0.54227 0.83073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-2.92670141D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69924 0.30076 Iteration 1 RMS(Cart)= 0.00354722 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85172 0.00009 -0.00003 0.00015 0.00013 2.85185 R2 2.03586 -0.00007 0.00010 -0.00029 -0.00020 2.03566 R3 2.48814 -0.00024 -0.00049 0.00052 0.00003 2.48817 R4 2.93508 -0.00013 -0.00073 0.00098 0.00025 2.93533 R5 2.04837 -0.00019 0.00025 -0.00072 -0.00047 2.04790 R6 2.05339 0.00004 0.00001 0.00012 0.00014 2.05353 R7 2.85010 0.00009 -0.00014 0.00036 0.00022 2.85032 R8 2.04894 0.00010 0.00009 0.00011 0.00021 2.04914 R9 2.05506 -0.00018 0.00012 -0.00051 -0.00038 2.05468 R10 2.03176 -0.00002 0.00009 -0.00023 -0.00014 2.03162 R11 2.48759 -0.00014 -0.00020 0.00018 -0.00001 2.48758 R12 2.02856 -0.00001 0.00003 -0.00004 -0.00002 2.02855 R13 2.03062 -0.00006 0.00010 -0.00025 -0.00014 2.03048 R14 2.03128 -0.00006 0.00006 -0.00018 -0.00011 2.03117 R15 2.02861 -0.00002 0.00010 -0.00016 -0.00007 2.02855 A1 2.01344 -0.00012 0.00011 -0.00066 -0.00055 2.01289 A2 2.18165 0.00006 0.00005 0.00016 0.00022 2.18187 A3 2.08809 0.00006 -0.00019 0.00050 0.00032 2.08841 A4 1.95363 -0.00015 0.00052 -0.00059 -0.00007 1.95357 A5 1.92354 0.00015 0.00030 0.00030 0.00059 1.92414 A6 1.90404 -0.00001 -0.00037 0.00010 -0.00027 1.90377 A7 1.90614 -0.00005 -0.00028 -0.00007 -0.00035 1.90578 A8 1.89287 0.00004 -0.00032 0.00016 -0.00016 1.89271 A9 1.88199 0.00003 0.00013 0.00013 0.00026 1.88225 A10 1.95313 -0.00056 -0.00010 -0.00083 -0.00093 1.95221 A11 1.90739 0.00021 0.00014 0.00000 0.00014 1.90753 A12 1.89673 -0.00001 -0.00053 0.00026 -0.00027 1.89646 A13 1.91522 0.00014 0.00048 -0.00061 -0.00014 1.91508 A14 1.91324 0.00031 -0.00019 0.00164 0.00145 1.91469 A15 1.87645 -0.00008 0.00021 -0.00044 -0.00023 1.87622 A16 2.01612 0.00009 0.00015 0.00025 0.00039 2.01652 A17 2.17434 -0.00015 -0.00007 -0.00037 -0.00044 2.17389 A18 2.09254 0.00006 -0.00004 0.00017 0.00014 2.09268 A19 2.12689 -0.00004 0.00018 -0.00037 -0.00019 2.12670 A20 2.12574 -0.00004 0.00011 -0.00019 -0.00008 2.12566 A21 2.03053 0.00008 -0.00028 0.00057 0.00029 2.03082 A22 2.12876 -0.00001 0.00008 -0.00002 0.00006 2.12882 A23 2.12581 -0.00007 0.00036 -0.00076 -0.00041 2.12540 A24 2.02861 0.00008 -0.00044 0.00079 0.00035 2.02896 D1 1.09910 -0.00010 -0.00155 -0.00491 -0.00646 1.09264 D2 -3.05904 -0.00017 -0.00135 -0.00520 -0.00654 -3.06558 D3 -0.99588 -0.00005 -0.00123 -0.00481 -0.00604 -1.00192 D4 -2.04285 0.00008 0.00322 -0.00374 -0.00052 -2.04337 D5 0.08220 0.00001 0.00343 -0.00403 -0.00060 0.08159 D6 2.14536 0.00013 0.00354 -0.00364 -0.00010 2.14526 D7 -3.13899 -0.00023 -0.00385 -0.00168 -0.00553 3.13867 D8 -0.00491 0.00003 -0.00158 0.00105 -0.00053 -0.00543 D9 0.00223 -0.00004 0.00111 -0.00047 0.00064 0.00288 D10 3.13631 0.00021 0.00338 0.00227 0.00565 -3.14122 D11 1.18234 0.00006 0.00391 -0.00603 -0.00212 1.18022 D12 -2.97584 0.00001 0.00455 -0.00736 -0.00281 -2.97865 D13 -0.93290 0.00002 0.00457 -0.00773 -0.00316 -0.93606 D14 -0.95267 0.00001 0.00338 -0.00596 -0.00258 -0.95525 D15 1.17234 -0.00004 0.00402 -0.00729 -0.00327 1.16907 D16 -3.06791 -0.00003 0.00404 -0.00766 -0.00362 -3.07153 D17 -2.99935 -0.00002 0.00356 -0.00616 -0.00260 -3.00196 D18 -0.87434 -0.00007 0.00419 -0.00749 -0.00329 -0.87764 D19 1.16859 -0.00005 0.00422 -0.00786 -0.00364 1.16495 D20 -1.01064 -0.00003 -0.00026 -0.00740 -0.00766 -1.01829 D21 2.11026 0.00012 0.00275 -0.00470 -0.00195 2.10831 D22 -3.13114 -0.00002 -0.00069 -0.00643 -0.00712 -3.13826 D23 -0.01024 0.00013 0.00231 -0.00372 -0.00141 -0.01166 D24 1.09504 -0.00019 -0.00112 -0.00651 -0.00763 1.08741 D25 -2.06725 -0.00004 0.00188 -0.00380 -0.00192 -2.06917 D26 0.00973 0.00011 0.00027 -0.00007 0.00020 0.00993 D27 -3.12792 -0.00022 -0.00303 -0.00221 -0.00524 -3.13316 D28 3.12978 0.00026 0.00339 0.00275 0.00614 3.13592 D29 -0.00787 -0.00006 0.00009 0.00061 0.00070 -0.00717 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.011846 0.001800 NO RMS Displacement 0.003548 0.001200 NO Predicted change in Energy=-5.351771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.671041 0.090038 -0.509493 2 6 0 1.349481 -0.637413 -0.467423 3 1 0 3.445645 -0.394102 -1.080469 4 6 0 1.473438 -2.026618 0.216333 5 1 0 0.611883 -0.044809 0.060950 6 1 0 0.992672 -0.784792 -1.483219 7 6 0 1.777208 -1.902671 1.688542 8 1 0 0.549720 -2.577560 0.078337 9 1 0 2.264916 -2.586963 -0.275374 10 1 0 2.676686 -1.366814 1.932681 11 6 0 2.923461 1.233497 0.092537 12 1 0 3.885323 1.706051 0.030633 13 1 0 2.176681 1.745657 0.670922 14 6 0 1.018306 -2.383682 2.650582 15 1 0 0.109808 -2.919877 2.444593 16 1 0 1.273968 -2.262922 3.686136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509131 0.000000 3 H 1.077227 2.197484 0.000000 4 C 2.537974 1.553312 2.869914 0.000000 5 H 2.140963 1.083702 3.074908 2.166562 0.000000 6 H 2.128472 1.086681 2.516331 2.159108 1.754148 7 C 3.098577 2.536140 3.567476 1.508323 2.731060 8 H 3.458558 2.168327 3.807454 1.084359 2.533574 9 H 2.717735 2.162325 2.617430 1.087290 3.050932 10 H 2.843706 2.837957 3.258304 2.197498 3.084556 11 C 1.316683 2.508241 2.073090 3.570188 2.641676 12 H 2.092298 3.488607 2.416300 4.447976 3.712389 13 H 2.092570 2.767511 3.042403 3.864100 2.454878 14 C 4.340149 3.589022 4.875566 2.502041 3.513076 15 H 4.934179 3.902084 5.471144 2.760895 3.768269 16 H 5.009145 4.460945 5.561403 3.483556 4.301204 6 7 8 9 10 6 H 0.000000 7 C 3.453291 0.000000 8 H 2.418405 2.134236 0.000000 9 H 2.515018 2.136137 1.751313 0.000000 10 H 3.852665 1.075084 3.070583 2.556135 0.000000 11 C 3.206936 3.700901 4.489878 3.894221 3.195097 12 H 4.106515 4.496185 5.429350 4.598840 3.810655 13 H 3.527800 3.808599 4.657077 4.435636 3.395515 14 C 4.432315 1.316368 2.621756 3.186939 2.073554 15 H 4.556945 2.094407 2.431023 3.486193 3.043504 16 H 5.383886 2.091271 3.693203 4.096406 2.417691 11 12 13 14 15 11 C 0.000000 12 H 1.073461 0.000000 13 H 1.074485 1.825102 0.000000 14 C 4.822571 5.640021 4.723593 0.000000 15 H 5.540696 6.440568 5.402322 1.074850 0.000000 16 H 5.278231 5.994549 5.096579 1.073461 1.824359 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 1.698098 0.135531 -0.287116 2 6 0 0.660421 0.916634 0.481377 3 1 0 1.958688 0.539667 -1.251058 4 6 0 -0.702769 0.958039 -0.262111 5 1 0 0.517087 0.483579 1.464397 6 1 0 1.010458 1.936721 0.614691 7 6 0 -1.353416 -0.401590 -0.317844 8 1 0 -1.362153 1.659136 0.237400 9 1 0 -0.537444 1.326969 -1.271447 10 1 0 -0.775318 -1.172886 -0.793988 11 6 0 2.275550 -0.970558 0.133326 12 1 0 3.007418 -1.487508 -0.457816 13 1 0 2.041269 -1.403710 1.088318 14 6 0 -2.538219 -0.683381 0.181816 15 1 0 -3.141938 0.060452 0.669195 16 1 0 -2.956061 -1.670468 0.123620 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0054969 1.9294421 1.6589247 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6380238514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000091 -0.000068 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692660369 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 0.000136442 0.000224294 0.000155362 2 6 -0.000144609 0.000082731 0.000097660 3 1 -0.000004353 -0.000040241 -0.000003725 4 6 -0.000023022 -0.000150043 -0.000129100 5 1 0.000009080 -0.000072598 0.000027066 6 1 0.000032603 -0.000020431 -0.000026925 7 6 0.000079767 0.000053753 0.000082503 8 1 -0.000032245 0.000008430 -0.000012729 9 1 -0.000022283 0.000094024 0.000013778 10 1 -0.000007067 0.000027160 0.000015121 11 6 -0.000021914 -0.000216346 -0.000046411 12 1 -0.000001646 -0.000016887 -0.000037739 13 1 -0.000022634 -0.000023618 -0.000033173 14 6 -0.000023611 0.000018262 -0.000089038 15 1 0.000041590 -0.000000684 -0.000023438 16 1 0.000003901 0.000032194 0.000010789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224294 RMS 0.000075481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285559 RMS 0.000069222 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 Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -5.37D-06 DEPred=-5.35D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 4.6474D+00 6.8211D-02 Trust test= 1.00D+00 RLast= 2.27D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 0 0 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00222 0.00250 0.00362 0.01717 0.01943 Eigenvalues --- 0.02664 0.02887 0.03660 0.04170 0.04227 Eigenvalues --- 0.04848 0.05343 0.06083 0.09030 0.09071 Eigenvalues --- 0.12561 0.12729 0.14748 0.15643 0.15915 Eigenvalues --- 0.16000 0.16008 0.16103 0.20069 0.21602 Eigenvalues --- 0.22483 0.27329 0.28341 0.28553 0.36412 Eigenvalues --- 0.37036 0.37175 0.37230 0.37230 0.37233 Eigenvalues --- 0.37280 0.37367 0.37453 0.37942 0.43516 Eigenvalues --- 0.54508 0.85604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-5.07546590D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97733 0.00521 0.01746 Iteration 1 RMS(Cart)= 0.00129786 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85185 0.00004 0.00000 0.00015 0.00015 2.85199 R2 2.03566 0.00002 0.00001 -0.00002 -0.00001 2.03565 R3 2.48817 -0.00029 -0.00003 -0.00023 -0.00026 2.48791 R4 2.93533 -0.00013 -0.00005 -0.00018 -0.00023 2.93511 R5 2.04790 -0.00003 0.00003 -0.00016 -0.00013 2.04777 R6 2.05353 0.00002 0.00000 0.00008 0.00008 2.05361 R7 2.85032 0.00003 -0.00001 0.00013 0.00011 2.85043 R8 2.04914 0.00002 0.00000 0.00013 0.00013 2.04927 R9 2.05468 -0.00007 0.00002 -0.00023 -0.00022 2.05446 R10 2.03162 0.00001 0.00001 -0.00007 -0.00006 2.03156 R11 2.48758 -0.00011 -0.00001 0.00006 0.00005 2.48762 R12 2.02855 -0.00001 0.00000 -0.00001 -0.00001 2.02854 R13 2.03048 -0.00001 0.00001 -0.00004 -0.00003 2.03045 R14 2.03117 -0.00003 0.00001 -0.00006 -0.00006 2.03112 R15 2.02855 0.00001 0.00001 0.00003 0.00003 2.02858 A1 2.01289 -0.00005 0.00002 -0.00028 -0.00026 2.01263 A2 2.18187 0.00002 0.00000 0.00015 0.00015 2.18203 A3 2.08841 0.00002 -0.00002 0.00012 0.00010 2.08851 A4 1.95357 -0.00022 0.00003 -0.00042 -0.00039 1.95318 A5 1.92414 0.00011 0.00000 0.00071 0.00072 1.92485 A6 1.90377 0.00004 -0.00002 -0.00013 -0.00015 1.90362 A7 1.90578 0.00001 -0.00001 -0.00037 -0.00037 1.90541 A8 1.89271 0.00006 -0.00001 -0.00003 -0.00005 1.89267 A9 1.88225 0.00000 0.00000 0.00025 0.00025 1.88250 A10 1.95221 -0.00026 0.00002 -0.00069 -0.00067 1.95153 A11 1.90753 0.00007 0.00000 0.00009 0.00009 1.90762 A12 1.89646 0.00002 -0.00002 -0.00035 -0.00037 1.89608 A13 1.91508 0.00009 0.00003 0.00036 0.00039 1.91547 A14 1.91469 0.00009 -0.00004 0.00047 0.00042 1.91511 A15 1.87622 -0.00001 0.00002 0.00014 0.00016 1.87638 A16 2.01652 0.00006 0.00000 0.00040 0.00040 2.01691 A17 2.17389 -0.00009 0.00001 -0.00045 -0.00044 2.17345 A18 2.09268 0.00003 -0.00001 0.00004 0.00003 2.09271 A19 2.12670 -0.00002 0.00002 -0.00011 -0.00009 2.12661 A20 2.12566 -0.00003 0.00001 -0.00007 -0.00006 2.12561 A21 2.03082 0.00005 -0.00002 0.00017 0.00015 2.03097 A22 2.12882 -0.00003 0.00000 -0.00002 -0.00002 2.12880 A23 2.12540 0.00000 0.00003 -0.00007 -0.00004 2.12536 A24 2.02896 0.00003 -0.00003 0.00009 0.00006 2.02902 D1 1.09264 0.00000 0.00006 -0.00172 -0.00166 1.09098 D2 -3.06558 -0.00006 0.00007 -0.00197 -0.00190 -3.06748 D3 -1.00192 0.00003 0.00007 -0.00132 -0.00126 -1.00317 D4 -2.04337 0.00000 0.00020 -0.00191 -0.00172 -2.04509 D5 0.08159 -0.00005 0.00021 -0.00217 -0.00196 0.07964 D6 2.14526 0.00004 0.00021 -0.00152 -0.00131 2.14394 D7 3.13867 0.00002 -0.00010 0.00080 0.00070 3.13937 D8 -0.00543 -0.00002 -0.00008 -0.00004 -0.00012 -0.00555 D9 0.00288 0.00002 0.00005 0.00060 0.00065 0.00352 D10 -3.14122 -0.00002 0.00007 -0.00024 -0.00017 -3.14140 D11 1.18022 0.00000 0.00028 0.00054 0.00082 1.18103 D12 -2.97865 0.00000 0.00033 0.00060 0.00093 -2.97771 D13 -0.93606 0.00004 0.00034 0.00063 0.00096 -0.93510 D14 -0.95525 0.00000 0.00025 0.00017 0.00043 -0.95482 D15 1.16907 0.00000 0.00031 0.00024 0.00054 1.16961 D16 -3.07153 0.00003 0.00032 0.00026 0.00058 -3.07096 D17 -3.00196 -0.00004 0.00027 0.00009 0.00036 -3.00160 D18 -0.87764 -0.00004 0.00032 0.00015 0.00047 -0.87716 D19 1.16495 0.00000 0.00033 0.00018 0.00051 1.16545 D20 -1.01829 0.00004 0.00016 0.00144 0.00160 -1.01670 D21 2.10831 0.00001 0.00020 0.00053 0.00074 2.10904 D22 -3.13826 0.00006 0.00012 0.00153 0.00165 -3.13661 D23 -0.01166 0.00003 0.00017 0.00063 0.00079 -0.01087 D24 1.08741 -0.00004 0.00011 0.00087 0.00097 1.08839 D25 -2.06917 -0.00007 0.00015 -0.00004 0.00011 -2.06906 D26 0.00993 0.00003 0.00001 0.00117 0.00118 0.01111 D27 -3.13316 0.00004 -0.00006 0.00093 0.00087 -3.13229 D28 3.13592 0.00000 0.00006 0.00023 0.00029 3.13621 D29 -0.00717 0.00001 -0.00001 -0.00001 -0.00002 -0.00719 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.004693 0.001800 NO RMS Displacement 0.001298 0.001200 NO Predicted change in Energy=-5.165144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.671162 0.089763 -0.508948 2 6 0 1.349196 -0.637096 -0.466619 3 1 0 3.445544 -0.395441 -1.079311 4 6 0 1.473387 -2.026536 0.216344 5 1 0 0.611738 -0.045119 0.062506 6 1 0 0.992126 -0.784032 -1.482435 7 6 0 1.777035 -1.902301 1.688617 8 1 0 0.549819 -2.577756 0.077931 9 1 0 2.265100 -2.586021 -0.275708 10 1 0 2.675409 -1.364862 1.933209 11 6 0 2.924054 1.233558 0.091944 12 1 0 3.886040 1.705744 0.029230 13 1 0 2.177357 1.746719 0.669519 14 6 0 1.018256 -2.384358 2.650263 15 1 0 0.110981 -2.922360 2.443754 16 1 0 1.273031 -2.262882 3.685972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509209 0.000000 3 H 1.077221 2.197377 0.000000 4 C 2.537605 1.553192 2.868554 0.000000 5 H 2.141491 1.083631 3.075212 2.166130 0.000000 6 H 2.128463 1.086724 2.516500 2.158999 1.754289 7 C 3.097914 2.535514 3.565947 1.508384 2.729703 8 H 3.458350 2.168340 3.806170 1.084426 2.533440 9 H 2.716451 2.161859 2.614931 1.087174 3.050275 10 H 2.842549 2.836839 3.257018 2.197793 3.082205 11 C 1.316546 2.508290 2.073024 3.570452 2.642477 12 H 2.092118 3.488602 2.416171 4.448126 3.713177 13 H 2.092398 2.767532 3.042295 3.865022 2.455669 14 C 4.339815 3.588510 4.874141 2.501828 3.511949 15 H 4.934153 3.902035 5.469609 2.760435 3.768238 16 H 5.008699 4.460156 5.560132 3.483434 4.299452 6 7 8 9 10 6 H 0.000000 7 C 3.452850 0.000000 8 H 2.418227 2.134621 0.000000 9 H 2.514720 2.136411 1.751376 0.000000 10 H 3.851938 1.075054 3.071042 2.557126 0.000000 11 C 3.206506 3.701166 4.490356 3.893401 3.194350 12 H 4.105954 4.496605 5.429652 4.597791 3.810431 13 H 3.527091 3.809745 4.658319 4.435514 3.395129 14 C 4.431808 1.316393 2.621780 3.186941 2.073570 15 H 4.556733 2.094395 2.430730 3.485516 3.043476 16 H 5.383152 2.091283 3.693256 4.096770 2.417701 11 12 13 14 15 11 C 0.000000 12 H 1.073458 0.000000 13 H 1.074469 1.825171 0.000000 14 C 4.823524 5.641182 4.725744 0.000000 15 H 5.542206 6.442076 5.405378 1.074821 0.000000 16 H 5.279016 5.995796 5.098401 1.073480 1.824384 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 1.697646 0.135523 -0.287248 2 6 0 0.659898 0.916243 0.481690 3 1 0 1.956978 0.539566 -1.251562 4 6 0 -0.702896 0.957842 -0.262263 5 1 0 0.515774 0.483014 1.464440 6 1 0 1.009943 1.936344 0.615229 7 6 0 -1.353115 -0.402082 -0.317452 8 1 0 -1.362362 1.659322 0.236747 9 1 0 -0.536695 1.326371 -1.271476 10 1 0 -0.774340 -1.174057 -0.791599 11 6 0 2.276398 -0.969746 0.133133 12 1 0 3.008649 -1.485895 -0.458229 13 1 0 2.043398 -1.402562 1.088572 14 6 0 -2.538368 -0.683261 0.181549 15 1 0 -3.142841 0.061364 0.666715 16 1 0 -2.955883 -1.670584 0.124702 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0094468 1.9292386 1.6589586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6471278889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000008 -0.000096 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692660985 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 0.000017456 0.000085237 0.000094333 2 6 -0.000098645 0.000020245 0.000012048 3 1 -0.000000626 -0.000031120 -0.000016767 4 6 0.000000183 -0.000101122 -0.000103550 5 1 0.000018043 0.000031176 0.000008288 6 1 0.000022921 0.000007424 -0.000001678 7 6 -0.000081593 -0.000036215 0.000084966 8 1 0.000022300 0.000023240 0.000038199 9 1 0.000029395 0.000008058 0.000018207 10 1 0.000013237 0.000027951 -0.000016466 11 6 -0.000004605 -0.000053688 -0.000032380 12 1 0.000005098 -0.000017685 0.000002532 13 1 -0.000013993 -0.000013032 -0.000011504 14 6 0.000058411 0.000019437 -0.000058128 15 1 0.000011739 0.000015561 -0.000021058 16 1 0.000000679 0.000014535 0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103550 RMS 0.000041854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139536 RMS 0.000036128 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 Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -6.16D-07 DEPred=-5.17D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.79D-03 DXMaxT set to 2.76D+00 ITU= 0 1 1 1 1 1 0 0 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00230 0.00251 0.00363 0.01714 0.01951 Eigenvalues --- 0.02715 0.02865 0.03718 0.04193 0.04206 Eigenvalues --- 0.04822 0.05332 0.05414 0.09048 0.10174 Eigenvalues --- 0.12283 0.12808 0.14556 0.15473 0.15993 Eigenvalues --- 0.16009 0.16100 0.16281 0.19979 0.21105 Eigenvalues --- 0.22397 0.25065 0.28189 0.28624 0.35812 Eigenvalues --- 0.37060 0.37190 0.37230 0.37231 0.37233 Eigenvalues --- 0.37305 0.37381 0.37705 0.38114 0.39327 Eigenvalues --- 0.55224 0.79763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.72762654D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27285 -0.21360 -0.03339 -0.02587 Iteration 1 RMS(Cart)= 0.00085736 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85199 -0.00001 0.00005 -0.00004 0.00001 2.85201 R2 2.03565 0.00002 -0.00002 0.00006 0.00004 2.03569 R3 2.48791 -0.00009 -0.00003 -0.00012 -0.00015 2.48776 R4 2.93511 0.00001 0.00002 0.00026 0.00028 2.93538 R5 2.04777 0.00001 -0.00009 0.00005 -0.00004 2.04773 R6 2.05361 -0.00001 0.00003 -0.00001 0.00001 2.05363 R7 2.85043 0.00000 0.00006 -0.00001 0.00004 2.85048 R8 2.04927 -0.00004 0.00004 -0.00009 -0.00005 2.04921 R9 2.05446 0.00001 -0.00009 0.00004 -0.00005 2.05441 R10 2.03156 0.00002 -0.00003 0.00005 0.00002 2.03157 R11 2.48762 -0.00011 0.00003 -0.00012 -0.00009 2.48753 R12 2.02854 0.00000 0.00000 0.00000 -0.00001 2.02853 R13 2.03045 0.00000 -0.00003 0.00001 -0.00002 2.03043 R14 2.03112 -0.00001 -0.00003 -0.00003 -0.00005 2.03106 R15 2.02858 0.00000 0.00000 0.00003 0.00002 2.02860 A1 2.01263 -0.00004 -0.00011 -0.00028 -0.00039 2.01225 A2 2.18203 0.00001 0.00005 0.00014 0.00019 2.18222 A3 2.08851 0.00002 0.00006 0.00013 0.00019 2.08871 A4 1.95318 -0.00014 -0.00015 -0.00046 -0.00062 1.95257 A5 1.92485 0.00002 0.00020 -0.00017 0.00003 1.92488 A6 1.90362 0.00003 -0.00002 -0.00004 -0.00006 1.90355 A7 1.90541 0.00006 -0.00010 0.00027 0.00017 1.90558 A8 1.89267 0.00004 0.00001 0.00023 0.00024 1.89290 A9 1.88250 -0.00001 0.00007 0.00020 0.00028 1.88278 A10 1.95153 -0.00013 -0.00023 -0.00050 -0.00073 1.95080 A11 1.90762 0.00005 0.00002 0.00028 0.00030 1.90792 A12 1.89608 0.00004 -0.00007 0.00010 0.00002 1.89611 A13 1.91547 0.00002 0.00006 -0.00007 -0.00001 1.91547 A14 1.91511 0.00002 0.00022 -0.00010 0.00012 1.91523 A15 1.87638 0.00000 0.00001 0.00033 0.00034 1.87673 A16 2.01691 -0.00003 0.00012 -0.00023 -0.00011 2.01681 A17 2.17345 0.00001 -0.00014 0.00011 -0.00004 2.17342 A18 2.09271 0.00002 0.00002 0.00012 0.00014 2.09285 A19 2.12661 0.00000 -0.00005 0.00000 -0.00006 2.12655 A20 2.12561 -0.00002 -0.00003 -0.00009 -0.00012 2.12548 A21 2.03097 0.00002 0.00008 0.00010 0.00018 2.03115 A22 2.12880 -0.00003 -0.00001 -0.00015 -0.00016 2.12864 A23 2.12536 0.00001 -0.00007 0.00008 0.00001 2.12537 A24 2.02902 0.00002 0.00008 0.00008 0.00015 2.02917 D1 1.09098 -0.00001 -0.00070 0.00048 -0.00022 1.09076 D2 -3.06748 -0.00001 -0.00079 0.00039 -0.00040 -3.06788 D3 -1.00317 0.00001 -0.00059 0.00051 -0.00008 -1.00326 D4 -2.04509 0.00000 -0.00078 0.00075 -0.00002 -2.04511 D5 0.07964 -0.00001 -0.00086 0.00066 -0.00020 0.07943 D6 2.14394 0.00001 -0.00067 0.00078 0.00012 2.14406 D7 3.13937 -0.00001 0.00020 -0.00061 -0.00042 3.13895 D8 -0.00555 -0.00001 0.00007 -0.00030 -0.00023 -0.00578 D9 0.00352 -0.00001 0.00012 -0.00033 -0.00021 0.00332 D10 -3.14140 0.00000 0.00000 -0.00002 -0.00002 -3.14142 D11 1.18103 -0.00001 -0.00024 0.00060 0.00036 1.18139 D12 -2.97771 -0.00003 -0.00030 0.00037 0.00007 -2.97764 D13 -0.93510 0.00002 -0.00032 0.00098 0.00066 -0.93444 D14 -0.95482 0.00002 -0.00033 0.00093 0.00061 -0.95422 D15 1.16961 0.00000 -0.00039 0.00071 0.00032 1.16993 D16 -3.07096 0.00005 -0.00040 0.00132 0.00091 -3.07004 D17 -3.00160 -0.00003 -0.00036 0.00041 0.00005 -3.00155 D18 -0.87716 -0.00005 -0.00043 0.00019 -0.00024 -0.87740 D19 1.16545 0.00000 -0.00044 0.00080 0.00036 1.16581 D20 -1.01670 0.00001 0.00000 -0.00018 -0.00018 -1.01688 D21 2.10904 0.00000 -0.00015 -0.00035 -0.00050 2.10855 D22 -3.13661 0.00002 0.00009 -0.00016 -0.00007 -3.13667 D23 -0.01087 0.00001 -0.00007 -0.00032 -0.00039 -0.01125 D24 1.08839 -0.00001 -0.00009 -0.00046 -0.00055 1.08784 D25 -2.06906 -0.00002 -0.00024 -0.00062 -0.00087 -2.06992 D26 0.01111 0.00000 0.00031 -0.00003 0.00029 0.01140 D27 -3.13229 0.00002 0.00019 0.00032 0.00051 -3.13178 D28 3.13621 -0.00001 0.00015 -0.00020 -0.00005 3.13616 D29 -0.00719 0.00000 0.00003 0.00015 0.00018 -0.00701 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003010 0.001800 NO RMS Displacement 0.000857 0.001200 YES Predicted change in Energy=-2.065207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670746 0.089533 -0.508676 2 6 0 1.348657 -0.637133 -0.466597 3 1 0 3.444830 -0.395965 -1.079233 4 6 0 1.473606 -2.026882 0.215933 5 1 0 0.611364 -0.045393 0.062984 6 1 0 0.991624 -0.783641 -1.482496 7 6 0 1.777180 -1.901906 1.688181 8 1 0 0.550379 -2.578673 0.077739 9 1 0 2.265807 -2.585651 -0.276085 10 1 0 2.675304 -1.363889 1.932459 11 6 0 2.924076 1.232953 0.092575 12 1 0 3.886333 1.704620 0.030177 13 1 0 2.177484 1.746139 0.670247 14 6 0 1.018460 -2.383671 2.649955 15 1 0 0.111492 -2.922132 2.443450 16 1 0 1.272894 -2.261290 3.685653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509216 0.000000 3 H 1.077242 2.197140 0.000000 4 C 2.537206 1.553339 2.867589 0.000000 5 H 2.141507 1.083611 3.075076 2.166368 0.000000 6 H 2.128429 1.086732 2.516174 2.159309 1.754456 7 C 3.096849 2.535025 3.564757 1.508407 2.728925 8 H 3.458202 2.168669 3.805344 1.084398 2.534057 9 H 2.715637 2.161986 2.613401 1.087147 3.050420 10 H 2.841055 2.836131 3.255662 2.197748 3.081106 11 C 1.316468 2.508354 2.073088 3.570098 2.642665 12 H 2.092013 3.488608 2.416231 4.447455 3.713359 13 H 2.092249 2.767554 3.042278 3.864910 2.455827 14 C 4.338633 3.587802 4.872892 2.501782 3.510796 15 H 4.933047 3.901304 5.468268 2.760191 3.767243 16 H 5.007270 4.459238 5.558856 3.483416 4.297854 6 7 8 9 10 6 H 0.000000 7 C 3.452652 0.000000 8 H 2.418919 2.134614 0.000000 9 H 2.515195 2.136494 1.751551 0.000000 10 H 3.851412 1.075063 3.070992 2.556962 0.000000 11 C 3.206535 3.699820 4.490339 3.892424 3.192279 12 H 4.105966 4.494945 5.429313 4.596338 3.808019 13 H 3.527088 3.808499 4.658598 4.434834 3.393122 14 C 4.431474 1.316343 2.621721 3.187221 2.073616 15 H 4.556405 2.094232 2.430468 3.485708 3.043414 16 H 5.382594 2.091256 3.693210 4.097128 2.417803 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074459 1.825260 0.000000 14 C 4.821983 5.639330 4.724183 0.000000 15 H 5.540936 6.440508 5.404195 1.074792 0.000000 16 H 5.276963 5.993413 5.096120 1.073491 1.824455 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 1.697183 0.135609 -0.286942 2 6 0 0.659618 0.916393 0.482193 3 1 0 1.956317 0.540127 -1.251133 4 6 0 -0.702852 0.958200 -0.262649 5 1 0 0.515104 0.482774 1.464691 6 1 0 1.009989 1.936357 0.615986 7 6 0 -1.352484 -0.402042 -0.317512 8 1 0 -1.362782 1.659581 0.235824 9 1 0 -0.535954 1.326269 -1.271886 10 1 0 -0.773148 -1.173881 -0.791215 11 6 0 2.275647 -0.969940 0.132854 12 1 0 3.007477 -1.486133 -0.458982 13 1 0 2.042636 -1.402957 1.088189 14 6 0 -2.537579 -0.683563 0.181542 15 1 0 -3.142326 0.061101 0.666242 16 1 0 -2.954510 -1.671185 0.125366 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0064379 1.9303760 1.6596919 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6638548177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn05_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000019 -0.000018 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692661201 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 0.000000166 -0.000013904 0.000004193 2 6 -0.000031050 -0.000036986 -0.000007838 3 1 0.000013470 0.000000345 -0.000002986 4 6 -0.000019192 0.000029662 -0.000048965 5 1 -0.000003023 0.000014854 0.000004074 6 1 0.000003813 0.000002809 0.000016220 7 6 -0.000032585 -0.000052635 0.000042719 8 1 0.000018188 0.000017652 0.000011237 9 1 0.000017459 -0.000006597 0.000005597 10 1 0.000000857 0.000017225 -0.000006034 11 6 0.000009870 -0.000002261 0.000005003 12 1 -0.000002913 0.000002467 0.000000596 13 1 -0.000004730 0.000004741 -0.000001459 14 6 0.000043446 0.000024600 -0.000014787 15 1 -0.000009962 0.000000418 -0.000002625 16 1 -0.000003812 -0.000002390 -0.000004946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052635 RMS 0.000018910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041720 RMS 0.000010747 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 Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.16D-07 DEPred=-2.07D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.50D-03 DXMaxT set to 2.76D+00 ITU= 0 0 1 1 1 1 1 0 0 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00222 0.00254 0.00359 0.01716 0.01915 Eigenvalues --- 0.02735 0.02887 0.03723 0.04194 0.04219 Eigenvalues --- 0.04818 0.05216 0.05357 0.09065 0.10050 Eigenvalues --- 0.12583 0.12865 0.14689 0.15813 0.16001 Eigenvalues --- 0.16012 0.16101 0.16224 0.20215 0.21737 Eigenvalues --- 0.22950 0.23791 0.28348 0.28673 0.34536 Eigenvalues --- 0.37139 0.37213 0.37230 0.37232 0.37270 Eigenvalues --- 0.37273 0.37361 0.37566 0.38300 0.38548 Eigenvalues --- 0.55872 0.80268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.45877960D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07321 -0.05702 -0.03859 0.02088 0.00152 Iteration 1 RMS(Cart)= 0.00045886 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85201 0.00001 0.00000 0.00004 0.00004 2.85205 R2 2.03569 0.00001 0.00001 0.00002 0.00003 2.03572 R3 2.48776 0.00001 -0.00002 0.00005 0.00003 2.48779 R4 2.93538 -0.00003 0.00001 -0.00014 -0.00013 2.93526 R5 2.04773 0.00001 0.00001 0.00002 0.00003 2.04776 R6 2.05363 -0.00002 0.00000 -0.00004 -0.00004 2.05358 R7 2.85048 0.00001 0.00000 0.00005 0.00005 2.85053 R8 2.04921 -0.00003 -0.00001 -0.00006 -0.00006 2.04915 R9 2.05441 0.00001 0.00000 0.00003 0.00003 2.05444 R10 2.03157 0.00001 0.00000 0.00001 0.00001 2.03159 R11 2.48753 -0.00004 -0.00001 -0.00005 -0.00005 2.48748 R12 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R13 2.03043 0.00000 0.00000 0.00001 0.00001 2.03045 R14 2.03106 0.00001 0.00000 0.00003 0.00002 2.03109 R15 2.02860 -0.00001 0.00000 -0.00002 -0.00001 2.02859 A1 2.01225 0.00001 -0.00002 0.00007 0.00006 2.01230 A2 2.18222 -0.00001 0.00001 -0.00003 -0.00002 2.18220 A3 2.08871 0.00000 0.00001 -0.00004 -0.00003 2.08867 A4 1.95257 -0.00003 -0.00005 -0.00009 -0.00013 1.95243 A5 1.92488 0.00000 0.00000 -0.00003 -0.00003 1.92485 A6 1.90355 0.00001 0.00000 0.00003 0.00003 1.90358 A7 1.90558 0.00002 0.00001 0.00006 0.00007 1.90565 A8 1.89290 0.00001 0.00002 0.00003 0.00005 1.89296 A9 1.88278 0.00000 0.00002 -0.00001 0.00001 1.88279 A10 1.95080 0.00000 -0.00004 0.00003 -0.00002 1.95078 A11 1.90792 0.00000 0.00002 0.00001 0.00004 1.90796 A12 1.89611 0.00001 0.00000 0.00003 0.00003 1.89614 A13 1.91547 0.00000 0.00001 -0.00004 -0.00003 1.91544 A14 1.91523 -0.00001 -0.00002 -0.00007 -0.00008 1.91514 A15 1.87673 0.00000 0.00003 0.00004 0.00007 1.87680 A16 2.01681 -0.00002 -0.00001 -0.00007 -0.00008 2.01673 A17 2.17342 0.00002 0.00000 0.00007 0.00007 2.17349 A18 2.09285 0.00000 0.00001 -0.00001 0.00000 2.09285 A19 2.12655 0.00000 0.00000 0.00003 0.00003 2.12658 A20 2.12548 0.00000 -0.00001 0.00000 -0.00001 2.12547 A21 2.03115 0.00000 0.00001 -0.00003 -0.00002 2.03113 A22 2.12864 0.00000 -0.00001 0.00000 -0.00002 2.12863 A23 2.12537 0.00000 0.00001 0.00002 0.00003 2.12540 A24 2.02917 0.00000 0.00000 -0.00002 -0.00002 2.02915 D1 1.09076 0.00000 0.00009 -0.00083 -0.00074 1.09002 D2 -3.06788 0.00000 0.00008 -0.00084 -0.00076 -3.06864 D3 -1.00326 0.00000 0.00010 -0.00084 -0.00074 -1.00400 D4 -2.04511 0.00000 0.00000 -0.00074 -0.00075 -2.04585 D5 0.07943 0.00000 -0.00002 -0.00075 -0.00076 0.07867 D6 2.14406 0.00000 0.00001 -0.00075 -0.00075 2.14331 D7 3.13895 0.00000 0.00009 -0.00005 0.00004 3.13899 D8 -0.00578 0.00000 -0.00002 -0.00011 -0.00012 -0.00591 D9 0.00332 0.00000 -0.00001 0.00005 0.00003 0.00335 D10 -3.14142 0.00000 -0.00011 -0.00001 -0.00013 -3.14155 D11 1.18139 0.00000 0.00011 -0.00008 0.00002 1.18141 D12 -2.97764 -0.00001 0.00011 -0.00011 0.00000 -2.97765 D13 -0.93444 0.00000 0.00016 -0.00004 0.00012 -0.93432 D14 -0.95422 0.00000 0.00013 -0.00003 0.00010 -0.95412 D15 1.16993 0.00000 0.00013 -0.00005 0.00007 1.17001 D16 -3.07004 0.00001 0.00018 0.00002 0.00020 -3.06985 D17 -3.00155 0.00000 0.00009 -0.00007 0.00001 -3.00154 D18 -0.87740 -0.00001 0.00009 -0.00010 -0.00001 -0.87741 D19 1.16581 0.00000 0.00014 -0.00003 0.00011 1.16592 D20 -1.01688 0.00000 0.00018 0.00042 0.00060 -1.01627 D21 2.10855 0.00000 0.00003 0.00035 0.00038 2.10893 D22 -3.13667 0.00000 0.00018 0.00041 0.00059 -3.13608 D23 -0.01125 0.00000 0.00003 0.00035 0.00037 -0.01088 D24 1.08784 0.00001 0.00014 0.00043 0.00057 1.08841 D25 -2.06992 0.00000 -0.00001 0.00036 0.00035 -2.06957 D26 0.01140 0.00000 0.00004 0.00000 0.00004 0.01144 D27 -3.13178 0.00000 0.00015 -0.00012 0.00003 -3.13175 D28 3.13616 -0.00001 -0.00012 -0.00007 -0.00019 3.13597 D29 -0.00701 0.00000 0.00000 -0.00020 -0.00020 -0.00721 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001763 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.057406D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0772 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3165 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5084 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0871 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(7,14) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0745 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2932 -DE/DX = 0.0 ! ! A2 A(2,1,11) 125.032 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.674 -DE/DX = 0.0 ! ! A4 A(1,2,4) 111.8738 -DE/DX = 0.0 ! ! A5 A(1,2,5) 110.2878 -DE/DX = 0.0 ! ! A6 A(1,2,6) 109.0656 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.1814 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.4554 -DE/DX = 0.0 ! ! A9 A(5,2,6) 107.8753 -DE/DX = 0.0 ! ! A10 A(2,4,7) 111.7726 -DE/DX = 0.0 ! ! A11 A(2,4,8) 109.316 -DE/DX = 0.0 ! ! A12 A(2,4,9) 108.6389 -DE/DX = 0.0 ! ! A13 A(7,4,8) 109.7481 -DE/DX = 0.0 ! ! A14 A(7,4,9) 109.7343 -DE/DX = 0.0 ! ! A15 A(8,4,9) 107.5286 -DE/DX = 0.0 ! ! A16 A(4,7,10) 115.5545 -DE/DX = 0.0 ! ! A17 A(4,7,14) 124.5276 -DE/DX = 0.0 ! ! A18 A(10,7,14) 119.9115 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8424 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.7811 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3762 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.9622 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.7748 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2629 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 62.496 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -175.7767 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -57.4824 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -117.176 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 4.5512 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 122.8456 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 179.8488 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -0.3313 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 0.19 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -179.9901 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) 67.6887 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -170.6064 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) -53.5392 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) -54.6726 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) 67.0322 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) -175.9005 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) -171.9761 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) -50.2713 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) 66.7959 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) -58.2628 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) 120.8108 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) -179.7182 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) -0.6446 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) 62.3285 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) -118.5979 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) 0.653 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) -179.4376 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) 179.6888 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) -0.4018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670746 0.089533 -0.508676 2 6 0 1.348657 -0.637133 -0.466597 3 1 0 3.444830 -0.395965 -1.079233 4 6 0 1.473606 -2.026882 0.215933 5 1 0 0.611364 -0.045393 0.062984 6 1 0 0.991624 -0.783641 -1.482496 7 6 0 1.777180 -1.901906 1.688181 8 1 0 0.550379 -2.578673 0.077739 9 1 0 2.265807 -2.585651 -0.276085 10 1 0 2.675304 -1.363889 1.932459 11 6 0 2.924076 1.232953 0.092575 12 1 0 3.886333 1.704620 0.030177 13 1 0 2.177484 1.746139 0.670247 14 6 0 1.018460 -2.383671 2.649955 15 1 0 0.111492 -2.922132 2.443450 16 1 0 1.272894 -2.261290 3.685653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509216 0.000000 3 H 1.077242 2.197140 0.000000 4 C 2.537206 1.553339 2.867589 0.000000 5 H 2.141507 1.083611 3.075076 2.166368 0.000000 6 H 2.128429 1.086732 2.516174 2.159309 1.754456 7 C 3.096849 2.535025 3.564757 1.508407 2.728925 8 H 3.458202 2.168669 3.805344 1.084398 2.534057 9 H 2.715637 2.161986 2.613401 1.087147 3.050420 10 H 2.841055 2.836131 3.255662 2.197748 3.081106 11 C 1.316468 2.508354 2.073088 3.570098 2.642665 12 H 2.092013 3.488608 2.416231 4.447455 3.713359 13 H 2.092249 2.767554 3.042278 3.864910 2.455827 14 C 4.338633 3.587802 4.872892 2.501782 3.510796 15 H 4.933047 3.901304 5.468268 2.760191 3.767243 16 H 5.007270 4.459238 5.558856 3.483416 4.297854 6 7 8 9 10 6 H 0.000000 7 C 3.452652 0.000000 8 H 2.418919 2.134614 0.000000 9 H 2.515195 2.136494 1.751551 0.000000 10 H 3.851412 1.075063 3.070992 2.556962 0.000000 11 C 3.206535 3.699820 4.490339 3.892424 3.192279 12 H 4.105966 4.494945 5.429313 4.596338 3.808019 13 H 3.527088 3.808499 4.658598 4.434834 3.393122 14 C 4.431474 1.316343 2.621721 3.187221 2.073616 15 H 4.556405 2.094232 2.430468 3.485708 3.043414 16 H 5.382594 2.091256 3.693210 4.097128 2.417803 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074459 1.825260 0.000000 14 C 4.821983 5.639330 4.724183 0.000000 15 H 5.540936 6.440508 5.404195 1.074792 0.000000 16 H 5.276963 5.993413 5.096120 1.073491 1.824455 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 1.697183 0.135609 -0.286942 2 6 0 0.659618 0.916393 0.482193 3 1 0 1.956317 0.540127 -1.251133 4 6 0 -0.702852 0.958200 -0.262649 5 1 0 0.515104 0.482774 1.464691 6 1 0 1.009989 1.936357 0.615986 7 6 0 -1.352484 -0.402042 -0.317512 8 1 0 -1.362782 1.659581 0.235824 9 1 0 -0.535954 1.326269 -1.271886 10 1 0 -0.773148 -1.173881 -0.791215 11 6 0 2.275647 -0.969940 0.132854 12 1 0 3.007477 -1.486133 -0.458982 13 1 0 2.042636 -1.402957 1.088189 14 6 0 -2.537579 -0.683563 0.181542 15 1 0 -3.142326 0.061101 0.666242 16 1 0 -2.954510 -1.671185 0.125366 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0064379 1.9303760 1.6596919 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15413 -1.09975 -1.04993 -0.97706 -0.86555 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65286 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59745 -0.54804 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29151 0.30100 0.30626 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35809 0.36382 0.37589 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43550 0.50525 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60599 0.86675 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95007 0.96971 1.01302 1.02702 1.04081 Alpha virt. eigenvalues -- 1.08680 1.10362 1.11570 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29575 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34970 1.38374 1.40006 1.40320 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53733 1.59665 1.63876 1.66017 Alpha virt. eigenvalues -- 1.73927 1.77060 2.01315 2.08158 2.33005 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288857 0.270157 0.397761 -0.091444 -0.048848 -0.048697 2 C 0.270157 5.455941 -0.040638 0.248872 0.388727 0.386846 3 H 0.397761 -0.040638 0.460410 0.000040 0.002209 -0.000657 4 C -0.091444 0.248872 0.000040 5.462570 -0.041352 -0.044833 5 H -0.048848 0.388727 0.002209 -0.041352 0.489421 -0.021921 6 H -0.048697 0.386846 -0.000657 -0.044833 -0.021921 0.503856 7 C -0.000164 -0.090471 0.000154 0.265663 -0.000313 0.004085 8 H 0.003524 -0.037509 -0.000038 0.393964 -0.000745 -0.002191 9 H -0.001451 -0.048713 0.001976 0.383740 0.003157 -0.000457 10 H 0.004255 -0.001723 0.000078 -0.039518 0.000338 0.000020 11 C 0.541979 -0.078901 -0.041056 0.000612 0.001848 0.001062 12 H -0.051581 0.002579 -0.002096 -0.000071 0.000054 -0.000063 13 H -0.054377 -0.001786 0.002299 0.000001 0.002247 0.000055 14 C 0.000198 0.000539 0.000000 -0.080382 0.000865 -0.000026 15 H -0.000001 0.000012 0.000000 -0.001839 0.000046 -0.000001 16 H 0.000001 -0.000070 0.000000 0.002671 -0.000011 0.000001 7 8 9 10 11 12 1 C -0.000164 0.003524 -0.001451 0.004255 0.541979 -0.051581 2 C -0.090471 -0.037509 -0.048713 -0.001723 -0.078901 0.002579 3 H 0.000154 -0.000038 0.001976 0.000078 -0.041056 -0.002096 4 C 0.265663 0.393964 0.383740 -0.039518 0.000612 -0.000071 5 H -0.000313 -0.000745 0.003157 0.000338 0.001848 0.000054 6 H 0.004085 -0.002191 -0.000457 0.000020 0.001062 -0.000063 7 C 5.290711 -0.050606 -0.048357 0.394994 0.000112 0.000002 8 H -0.050606 0.491688 -0.023291 0.002172 -0.000048 0.000001 9 H -0.048357 -0.023291 0.514256 -0.000050 0.000180 0.000000 10 H 0.394994 0.002172 -0.000050 0.441863 0.001672 0.000035 11 C 0.000112 -0.000048 0.000180 0.001672 5.195646 0.395995 12 H 0.000002 0.000001 0.000000 0.000035 0.395995 0.466348 13 H 0.000067 0.000000 0.000006 0.000050 0.399409 -0.021368 14 C 0.544552 0.001972 0.000667 -0.038970 0.000054 0.000000 15 H -0.054814 0.002396 0.000083 0.002189 0.000000 0.000000 16 H -0.051773 0.000058 -0.000066 -0.001940 0.000000 0.000000 13 14 15 16 1 C -0.054377 0.000198 -0.000001 0.000001 2 C -0.001786 0.000539 0.000012 -0.000070 3 H 0.002299 0.000000 0.000000 0.000000 4 C 0.000001 -0.080382 -0.001839 0.002671 5 H 0.002247 0.000865 0.000046 -0.000011 6 H 0.000055 -0.000026 -0.000001 0.000001 7 C 0.000067 0.544552 -0.054814 -0.051773 8 H 0.000000 0.001972 0.002396 0.000058 9 H 0.000006 0.000667 0.000083 -0.000066 10 H 0.000050 -0.038970 0.002189 -0.001940 11 C 0.399409 0.000054 0.000000 0.000000 12 H -0.021368 0.000000 0.000000 0.000000 13 H 0.464943 0.000004 0.000000 0.000000 14 C 0.000004 5.195756 0.399796 0.396774 15 H 0.000000 0.399796 0.472533 -0.021971 16 H 0.000000 0.396774 -0.021971 0.467851 Mulliken charges: 1 1 C -0.210168 2 C -0.453861 3 H 0.219558 4 C -0.458693 5 H 0.224276 6 H 0.222921 7 C -0.203841 8 H 0.218654 9 H 0.218318 10 H 0.234535 11 C -0.418565 12 H 0.210165 13 H 0.208453 14 C -0.421799 15 H 0.201572 16 H 0.208476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009390 2 C -0.006664 4 C -0.021721 7 C 0.030694 11 C 0.000053 14 C -0.011751 Electronic spatial extent (au): = 772.0028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1585 Y= 0.2968 Z= -0.0519 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0499 YY= -37.4368 ZZ= -39.2189 XY= -0.8884 XZ= -2.1032 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1481 YY= 1.4651 ZZ= -0.3171 XY= -0.8884 XZ= -2.1032 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7431 YYY= -0.4744 ZZZ= -0.0855 XYY= -0.1289 XXY= -4.9239 XXZ= 1.0500 XZZ= 3.9991 YZZ= 0.8144 YYZ= 0.1316 XYZ= -1.8115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7700 YYYY= -212.9217 ZZZZ= -90.0199 XXXY= -11.2025 XXXZ= -30.3140 YYYX= 2.8035 YYYZ= 1.4206 ZZZX= -2.5835 ZZZY= -2.9675 XXYY= -148.5194 XXZZ= -145.8607 YYZZ= -50.9629 XXYZ= 1.3016 YYXZ= 0.0230 ZZXY= -3.3486 N-N= 2.176638548177D+02 E-N=-9.735444482740D+02 KE= 2.312809267435D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FOpt|RHF|3-21G|C6H10|JG2011|03-Feb-20 14|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,2.6 707459191,0.0895334206,-0.5086757514|C,1.348656816,-0.6371329468,-0.46 65973126|H,3.4448299931,-0.3959654571,-1.0792328173|C,1.4736055388,-2. 026881503,0.2159333524|H,0.6113640969,-0.0453927621,0.0629842478|H,0.9 916242273,-0.7836412331,-1.4824955902|C,1.777179649,-1.9019058715,1.68 81813485|H,0.5503793966,-2.5786730775,0.0777388451|H,2.2658067914,-2.5 856511907,-0.2760852495|H,2.6753039683,-1.3638893729,1.9324586203|C,2. 9240757634,1.2329528934,0.0925754785|H,3.8863325171,1.7046195493,0.030 1774897|H,2.1774844605,1.7461387016,0.6702471477|C,1.018460414,-2.3836 70713,2.6499546685|H,0.1114916566,-2.9221323616,2.4434495002|H,1.27289 38019,-2.2612897156,3.6856526524||Version=EM64W-G09RevD.01|State=1-A|H F=-231.6926612|RMSD=3.102e-009|RMSF=1.891e-005|Dipole=-0.0021305,-0.01 86455,-0.1326218|Quadrupole=0.9363479,-0.9375133,0.0011654,1.005064,-0 .3329851,1.3720131|PG=C01 [X(C6H10)]||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 03 13:38:16 2014.