Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/DA/Cope/Gau-4990.inp" -scrdir="/Users/tam10/Documents/CompLab/DA/Cope/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 5008. 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: EM64M-G09RevD.01 24-Apr-2013 9-Nov-2015 ****************************************** %chk=gauche.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=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 -1.44294 1.38105 0.1606 H -0.48113 1.60907 0.57221 H -2.11931 2.20696 0.04598 C -1.78698 0.16613 -0.2096 H -2.76454 0.00908 -0.63385 C -0.95718 -1.09384 -0.09351 H -1.51109 -1.80344 0.51669 H -0.87187 -1.54627 -1.0793 C 0.4559 -0.9305 0.50471 H 0.98045 -1.87908 0.4908 H 1.006 -0.25095 -0.14243 C 0.4516 -0.35089 1.90113 H 1.33099 -0.55684 2.48748 C -0.53955 0.33259 2.43329 H -1.43497 0.55734 1.88245 H -0.49832 0.69588 3.44232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0707 estimate D2E/DX2 ! ! R2 R(1,3) 1.0736 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0772 estimate D2E/DX2 ! ! R5 R(4,6) 1.5131 estimate D2E/DX2 ! ! R6 R(6,7) 1.0875 estimate D2E/DX2 ! ! R7 R(6,8) 1.088 estimate D2E/DX2 ! ! R8 R(6,9) 1.5432 estimate D2E/DX2 ! ! R9 R(9,10) 1.084 estimate D2E/DX2 ! ! R10 R(9,11) 1.0877 estimate D2E/DX2 ! ! R11 R(9,12) 1.5119 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0732 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3019 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6586 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.031 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8626 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1464 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.9852 estimate D2E/DX2 ! ! A7 A(4,6,7) 107.8822 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.6477 estimate D2E/DX2 ! ! A9 A(4,6,9) 116.3451 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.08 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.5391 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.872 estimate D2E/DX2 ! ! A13 A(6,9,10) 110.2121 estimate D2E/DX2 ! ! A14 A(6,9,11) 107.3731 estimate D2E/DX2 ! ! A15 A(6,9,12) 113.3291 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.1165 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.4067 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.1454 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.2944 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.0704 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6093 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.9083 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.7983 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2934 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.8496 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 2.077 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0512 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.0222 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 121.145 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -124.2697 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -1.0358 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -57.9669 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 56.6185 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 179.8524 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -176.8572 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.5101 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 58.85 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 61.3078 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 177.6548 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -62.985 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -53.7398 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.6073 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -178.0326 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 157.9443 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -20.19 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 33.7573 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -144.377 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -83.1393 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 98.7264 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.8105 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 178.1457 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.8703 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0859 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 -1.442944 1.381052 0.160604 2 1 0 -0.481129 1.609074 0.572208 3 1 0 -2.119309 2.206955 0.045984 4 6 0 -1.786982 0.166132 -0.209599 5 1 0 -2.764537 0.009081 -0.633852 6 6 0 -0.957181 -1.093835 -0.093509 7 1 0 -1.511088 -1.803442 0.516688 8 1 0 -0.871872 -1.546269 -1.079301 9 6 0 0.455899 -0.930496 0.504709 10 1 0 0.980445 -1.879076 0.490796 11 1 0 1.006002 -0.250951 -0.142431 12 6 0 0.451597 -0.350886 1.901134 13 1 0 1.330993 -0.556837 2.487483 14 6 0 -0.539548 0.332589 2.433295 15 1 0 -1.434972 0.557343 1.882452 16 1 0 -0.498317 0.695881 3.442320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070747 0.000000 3 H 1.073649 1.821540 0.000000 4 C 1.315843 2.097273 2.083440 0.000000 5 H 2.063994 3.037846 2.389382 1.077158 0.000000 6 C 2.534878 2.824097 3.502173 1.513130 2.185161 7 H 3.205065 3.564991 4.083476 2.117270 2.485984 8 H 3.229968 3.582785 4.112062 2.127469 2.489924 9 C 3.011190 2.707765 4.084816 2.596795 3.542645 10 H 4.075571 3.782859 5.148008 3.511707 4.342219 11 H 2.958479 2.486355 3.980499 2.824753 3.811309 12 C 3.101345 2.545087 4.073535 3.119894 4.110870 13 H 4.106642 3.412219 5.050153 4.185535 5.180382 14 C 2.660925 2.257536 3.421717 2.927232 3.802976 15 H 1.908748 1.932017 2.561669 2.157228 2.898296 16 H 3.483022 3.011936 4.055374 3.908683 4.714088 6 7 8 9 10 6 C 0.000000 7 H 1.087518 0.000000 8 H 1.088007 1.738366 0.000000 9 C 1.543159 2.152026 2.156673 0.000000 10 H 2.170809 2.492816 2.450928 1.084042 0.000000 11 H 2.137039 3.029919 2.466168 1.087743 1.747118 12 C 2.552495 2.806910 3.473256 1.511943 2.145717 13 H 3.490792 3.676341 4.307382 2.199274 2.420322 14 C 2.931526 3.029835 3.997359 2.511124 3.312875 15 H 2.618987 2.728445 3.676173 2.772586 3.702308 16 H 3.989452 3.978900 5.060814 3.490729 4.186721 11 12 13 14 15 11 H 0.000000 12 C 2.119790 0.000000 13 H 2.667515 1.076828 0.000000 14 C 3.060001 1.316321 2.071940 0.000000 15 H 3.272895 2.093889 3.042699 1.075047 0.000000 16 H 4.001238 2.091246 2.413999 1.073225 1.824748 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 -1.380836 -0.997002 0.529873 2 1 0 -0.516171 -1.175320 1.135727 3 1 0 -2.149882 -1.745304 0.566416 4 6 0 -1.520143 0.083362 -0.208266 5 1 0 -2.424200 0.209327 -0.780178 6 6 0 -0.523285 1.209038 -0.377650 7 1 0 -0.279921 1.283297 -1.434984 8 1 0 -1.008703 2.146271 -0.113594 9 6 0 0.791385 1.085510 0.420926 10 1 0 1.405269 1.966191 0.270279 11 1 0 0.528827 1.054951 1.476063 12 6 0 1.575054 -0.165546 0.094286 13 1 0 2.626370 -0.122842 0.323347 14 6 0 1.074588 -1.247198 -0.464520 15 1 0 0.031301 -1.328792 -0.710733 16 1 0 1.686538 -2.096767 -0.700238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9144445 3.4327626 2.3633457 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 230.2844802512 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= 7.52D-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=4724224. 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) = -231.656972745 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0008 ********************************************************************** 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 -- -11.17014 -11.16852 -11.16670 -11.16375 -11.15283 Alpha occ. eigenvalues -- -11.13935 -1.10819 -1.03598 -0.98298 -0.87786 Alpha occ. eigenvalues -- -0.77361 -0.71396 -0.67073 -0.63380 -0.60157 Alpha occ. eigenvalues -- -0.59760 -0.54618 -0.53074 -0.50033 -0.47542 Alpha occ. eigenvalues -- -0.46076 -0.35828 -0.33751 Alpha virt. eigenvalues -- 0.17374 0.21583 0.26736 0.31019 0.31770 Alpha virt. eigenvalues -- 0.33083 0.34616 0.35797 0.37861 0.39012 Alpha virt. eigenvalues -- 0.39521 0.40081 0.41631 0.50694 0.53064 Alpha virt. eigenvalues -- 0.58630 0.65215 0.85536 0.92292 0.93743 Alpha virt. eigenvalues -- 0.95948 1.01890 1.03643 1.04911 1.07423 Alpha virt. eigenvalues -- 1.08618 1.09993 1.13126 1.15063 1.16717 Alpha virt. eigenvalues -- 1.18833 1.22987 1.33223 1.33922 1.34857 Alpha virt. eigenvalues -- 1.35528 1.38329 1.40385 1.43193 1.45303 Alpha virt. eigenvalues -- 1.48206 1.49512 1.56812 1.66781 1.68726 Alpha virt. eigenvalues -- 1.77185 1.89917 2.02940 2.04322 2.27881 Alpha virt. eigenvalues -- 2.65578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341747 0.402180 0.396294 0.543196 -0.044838 -0.073520 2 H 0.402180 0.438716 -0.019570 -0.051570 0.002103 -0.001636 3 H 0.396294 -0.019570 0.459070 -0.051634 -0.002855 0.002518 4 C 0.543196 -0.051570 -0.051634 5.300219 0.406403 0.268876 5 H -0.044838 0.002103 -0.002855 0.406403 0.457593 -0.040576 6 C -0.073520 -0.001636 0.002518 0.268876 -0.040576 5.431865 7 H 0.000842 0.000095 -0.000054 -0.052046 -0.000483 0.380333 8 H 0.001490 -0.000061 -0.000059 -0.047694 -0.000959 0.387912 9 C -0.001371 0.000180 -0.000014 -0.071758 0.002250 0.261377 10 H -0.000120 0.000043 0.000001 0.003002 -0.000026 -0.036294 11 H 0.002811 -0.000001 -0.000035 -0.001814 -0.000005 -0.047932 12 C -0.005035 -0.000921 0.000049 0.009667 -0.000113 -0.084066 13 H -0.000022 0.000009 0.000000 -0.000106 0.000000 0.002389 14 C -0.061200 -0.008515 0.001108 -0.028155 0.000155 -0.001424 15 H -0.025220 -0.011067 0.000759 -0.015553 0.000145 -0.001375 16 H 0.001461 0.000611 -0.000022 0.000347 0.000001 -0.000054 7 8 9 10 11 12 1 C 0.000842 0.001490 -0.001371 -0.000120 0.002811 -0.005035 2 H 0.000095 -0.000061 0.000180 0.000043 -0.000001 -0.000921 3 H -0.000054 -0.000059 -0.000014 0.000001 -0.000035 0.000049 4 C -0.052046 -0.047694 -0.071758 0.003002 -0.001814 0.009667 5 H -0.000483 -0.000959 0.002250 -0.000026 -0.000005 -0.000113 6 C 0.380333 0.387912 0.261377 -0.036294 -0.047932 -0.084066 7 H 0.511988 -0.027050 -0.045637 -0.001653 0.003711 -0.001365 8 H -0.027050 0.503497 -0.039731 -0.002575 -0.001422 0.003715 9 C -0.045637 -0.039731 5.433752 0.393674 0.378532 0.268507 10 H -0.001653 -0.002575 0.393674 0.492089 -0.026192 -0.043407 11 H 0.003711 -0.001422 0.378532 -0.026192 0.516995 -0.052363 12 C -0.001365 0.003715 0.268507 -0.043407 -0.052363 5.291118 13 H 0.000026 -0.000033 -0.039823 -0.001813 0.000747 0.406342 14 C 0.003739 -0.000204 -0.077522 0.002159 -0.000100 0.534829 15 H 0.000228 0.000109 -0.001538 -0.000066 0.000359 -0.055221 16 H -0.000059 0.000002 0.002660 -0.000050 -0.000074 -0.049490 13 14 15 16 1 C -0.000022 -0.061200 -0.025220 0.001461 2 H 0.000009 -0.008515 -0.011067 0.000611 3 H 0.000000 0.001108 0.000759 -0.000022 4 C -0.000106 -0.028155 -0.015553 0.000347 5 H 0.000000 0.000155 0.000145 0.000001 6 C 0.002389 -0.001424 -0.001375 -0.000054 7 H 0.000026 0.003739 0.000228 -0.000059 8 H -0.000033 -0.000204 0.000109 0.000002 9 C -0.039823 -0.077522 -0.001538 0.002660 10 H -0.001813 0.002159 -0.000066 -0.000050 11 H 0.000747 -0.000100 0.000359 -0.000074 12 C 0.406342 0.534829 -0.055221 -0.049490 13 H 0.458239 -0.042789 0.002106 -0.002905 14 C -0.042789 5.329715 0.405733 0.395164 15 H 0.002106 0.405733 0.446707 -0.020341 16 H -0.002905 0.395164 -0.020341 0.471177 Mulliken charges: 1 1 C -0.478694 2 H 0.249403 3 H 0.214444 4 C -0.211379 5 H 0.221203 6 C -0.448396 7 H 0.227384 8 H 0.223063 9 C -0.463537 10 H 0.221225 11 H 0.226784 12 C -0.222247 13 H 0.217634 14 C -0.452695 15 H 0.274235 16 H 0.201574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014847 4 C 0.009824 6 C 0.002051 9 C -0.015528 12 C -0.004614 14 C 0.023114 Electronic spatial extent (au): = 594.9940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1529 Y= 0.3552 Z= -0.0238 Tot= 0.3875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1833 YY= -37.2251 ZZ= -40.6275 XY= 0.8490 XZ= 1.8805 YZ= -0.2462 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4954 YY= 1.4535 ZZ= -1.9489 XY= 0.8490 XZ= 1.8805 YZ= -0.2462 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6241 YYY= -0.0994 ZZZ= 0.5276 XYY= -0.6222 XXY= -1.1176 XXZ= -1.7607 XZZ= -0.9151 YZZ= 0.8231 YYZ= -0.3549 XYZ= 1.9839 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.2801 YYYY= -289.5857 ZZZZ= -101.9862 XXXY= 4.7164 XXXZ= 12.9051 YYYX= 1.3246 YYYZ= 1.7888 ZZZX= 4.4466 ZZZY= -1.7853 XXYY= -110.8998 XXZZ= -92.8328 YYZZ= -67.5251 XXYZ= -0.6055 YYXZ= -4.0074 ZZXY= 0.4956 N-N= 2.302844802512D+02 E-N=-9.990144131158D+02 KE= 2.314651136945D+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 -0.001459921 0.010976048 -0.032479982 2 1 -0.003559176 0.003286756 -0.006511466 3 1 -0.000682884 0.000420280 -0.001007499 4 6 -0.001790133 0.002173643 -0.014483353 5 1 -0.000015961 -0.000053866 0.000633505 6 6 -0.000671692 -0.006204212 0.001778822 7 1 0.000071157 -0.000054181 0.000977598 8 1 -0.000638134 0.001238699 -0.000249593 9 6 -0.005011840 0.013650362 -0.005204789 10 1 -0.001907208 -0.000466784 0.001028450 11 1 0.003435513 -0.001294804 -0.001092868 12 6 0.001497575 -0.007949535 0.006907932 13 1 0.000841401 0.002320460 -0.000756643 14 6 -0.004996846 -0.007755118 0.021737247 15 1 0.010941747 -0.010090766 0.026723154 16 1 0.003946404 -0.000196981 0.001999484 ------------------------------------------------------------------- Cartesian Forces: Max 0.032479982 RMS 0.008415152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117935680 RMS 0.031313853 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00592 0.00608 0.01690 0.01694 Eigenvalues --- 0.03196 0.03196 0.03202 0.03203 0.03639 Eigenvalues --- 0.03940 0.05271 0.05403 0.09421 0.09936 Eigenvalues --- 0.12908 0.13217 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21980 0.22000 Eigenvalues --- 0.22000 0.22001 0.28241 0.31038 0.31156 Eigenvalues --- 0.35044 0.35075 0.35101 0.35510 0.36340 Eigenvalues --- 0.36380 0.36599 0.36773 0.36825 0.37136 Eigenvalues --- 0.62857 0.62979 RFO step: Lambda=-1.93167795D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.32489990 RMS(Int)= 0.01622767 Iteration 2 RMS(Cart)= 0.03381752 RMS(Int)= 0.00113075 Iteration 3 RMS(Cart)= 0.00066471 RMS(Int)= 0.00110937 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00110937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02342 -0.00500 0.00000 -0.00462 -0.00462 2.01880 R2 2.02890 0.00086 0.00000 0.00080 0.00080 2.02970 R3 2.48658 0.00081 0.00000 0.00051 0.00051 2.48710 R4 2.03553 -0.00023 0.00000 -0.00021 -0.00021 2.03532 R5 2.85940 0.02224 0.00000 0.02302 0.02302 2.88242 R6 2.05511 0.00055 0.00000 0.00052 0.00052 2.05564 R7 2.05604 -0.00034 0.00000 -0.00032 -0.00032 2.05571 R8 2.91615 0.02667 0.00000 0.02922 0.02922 2.94537 R9 2.04854 -0.00053 0.00000 -0.00050 -0.00050 2.04804 R10 2.05554 0.00158 0.00000 0.00151 0.00151 2.05705 R11 2.85716 0.04318 0.00000 0.04458 0.04458 2.90174 R12 2.03491 -0.00017 0.00000 -0.00016 -0.00016 2.03475 R13 2.48749 0.00358 0.00000 0.00227 0.00227 2.48976 R14 2.03154 -0.02492 0.00000 -0.02322 -0.02322 2.00832 R15 2.02810 0.00196 0.00000 0.00182 0.00182 2.02993 A1 2.02985 -0.00200 0.00000 -0.00297 -0.00299 2.02686 A2 2.14080 0.00514 0.00000 0.00757 0.00755 2.14834 A3 2.11239 -0.00322 0.00000 -0.00478 -0.00480 2.10759 A4 2.07454 -0.02130 0.00000 -0.02673 -0.02690 2.04764 A5 2.21912 0.04306 0.00000 0.05437 0.05420 2.27332 A6 1.98942 -0.02158 0.00000 -0.02718 -0.02735 1.96207 A7 1.88290 0.00394 0.00000 0.02283 0.02197 1.90487 A8 1.89626 -0.05428 0.00000 -0.08405 -0.08293 1.81333 A9 2.03061 0.07996 0.00000 0.10260 0.10235 2.13296 A10 1.85145 0.01015 0.00000 0.00624 0.00586 1.85730 A11 1.89436 -0.03354 0.00000 -0.03926 -0.04181 1.85255 A12 1.90017 -0.01112 0.00000 -0.01516 -0.01342 1.88676 A13 1.92356 -0.02464 0.00000 -0.03190 -0.02911 1.89445 A14 1.87401 -0.04078 0.00000 -0.04708 -0.05109 1.82293 A15 1.97797 0.11794 0.00000 0.15162 0.15146 2.12942 A16 1.86954 0.01446 0.00000 0.00750 0.00606 1.87560 A17 1.92696 -0.06766 0.00000 -0.10094 -0.09930 1.82766 A18 1.88749 -0.00302 0.00000 0.01642 0.01483 1.90232 A19 2.01227 -0.04826 0.00000 -0.06083 -0.06090 1.95137 A20 2.18289 0.09766 0.00000 0.12310 0.12304 2.30593 A21 2.08758 -0.04965 0.00000 -0.06292 -0.06298 2.02460 A22 2.12770 0.01937 0.00000 0.02858 0.02850 2.15620 A23 2.12578 -0.01363 0.00000 -0.02011 -0.02018 2.10560 A24 2.02970 -0.00575 0.00000 -0.00848 -0.00856 2.02114 D1 -3.12151 0.01196 0.00000 0.02888 0.02885 -3.09267 D2 0.03625 -0.00291 0.00000 -0.00793 -0.00790 0.02835 D3 0.00089 0.00680 0.00000 0.01694 0.01692 0.01781 D4 -3.12453 -0.00806 0.00000 -0.01986 -0.01983 3.13883 D5 2.11438 0.03040 0.00000 0.07440 0.07559 2.18997 D6 -2.16892 0.01669 0.00000 0.05075 0.05151 -2.11740 D7 -0.01808 0.01595 0.00000 0.03690 0.03501 0.01693 D8 -1.01171 0.01618 0.00000 0.03917 0.04032 -0.97139 D9 0.98818 0.00248 0.00000 0.01552 0.01624 1.00442 D10 3.13902 0.00173 0.00000 0.00166 -0.00027 3.13875 D11 -3.08674 0.04190 0.00000 0.09866 0.09810 -2.98864 D12 -1.05610 0.02295 0.00000 0.06400 0.06432 -0.99179 D13 1.02713 0.06278 0.00000 0.14406 0.14312 1.17025 D14 1.07002 0.00710 0.00000 0.02758 0.02787 1.09789 D15 3.10066 -0.01186 0.00000 -0.00708 -0.00591 3.09475 D16 -1.09930 0.02798 0.00000 0.07298 0.07289 -1.02640 D17 -0.93794 0.01891 0.00000 0.04921 0.04898 -0.88896 D18 1.09270 -0.00005 0.00000 0.01454 0.01520 1.10790 D19 -3.10726 0.03979 0.00000 0.09460 0.09400 -3.01325 D20 2.75665 0.00418 0.00000 0.00840 0.00542 2.76207 D21 -0.35238 0.01437 0.00000 0.03378 0.03088 -0.32151 D22 0.58918 0.00144 0.00000 0.01598 0.01740 0.60658 D23 -2.51985 0.01163 0.00000 0.04136 0.04285 -2.47700 D24 -1.45105 0.02344 0.00000 0.05352 0.05497 -1.39609 D25 1.72310 0.03363 0.00000 0.07891 0.08042 1.80352 D26 -0.03160 0.00577 0.00000 0.01232 0.01237 -0.01923 D27 3.10923 -0.00450 0.00000 -0.01145 -0.01140 3.09783 D28 -3.13933 0.01618 0.00000 0.03849 0.03844 -3.10089 D29 0.00150 0.00591 0.00000 0.01472 0.01467 0.01617 Item Value Threshold Converged? Maximum Force 0.117936 0.000450 NO RMS Force 0.031314 0.000300 NO Maximum Displacement 1.241719 0.001800 NO RMS Displacement 0.344503 0.001200 NO Predicted change in Energy=-9.064634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626898 1.484221 -0.223708 2 1 0 -0.731432 1.853014 0.227299 3 1 0 -2.346962 2.224203 -0.519627 4 6 0 -1.845276 0.205645 -0.446678 5 1 0 -2.760532 -0.059320 -0.948799 6 6 0 -0.984248 -1.011863 -0.125930 7 1 0 -1.569881 -1.719296 0.457055 8 1 0 -0.817112 -1.476356 -1.095310 9 6 0 0.391603 -0.889435 0.596115 10 1 0 0.880132 -1.856589 0.573248 11 1 0 0.970068 -0.216276 -0.034094 12 6 0 0.506208 -0.428935 2.056481 13 1 0 1.431311 -0.748600 2.505231 14 6 0 -0.326385 0.217116 2.847226 15 1 0 -1.286055 0.554485 2.539541 16 1 0 -0.067482 0.414303 3.870931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068305 0.000000 3 H 1.074073 1.818135 0.000000 4 C 1.316115 2.099694 2.081246 0.000000 5 H 2.047779 3.026132 2.360022 1.077045 0.000000 6 C 2.579340 2.897620 3.533285 1.525311 2.177071 7 H 3.275547 3.676572 4.136296 2.144288 2.479838 8 H 3.190683 3.583481 4.045489 2.075325 2.409635 9 C 3.221909 2.986345 4.294107 2.700045 3.607188 10 H 4.252217 4.059307 5.316143 3.566638 4.336040 11 H 3.109964 2.691725 4.146608 2.876526 3.844307 12 C 3.661908 3.175682 4.670765 3.492560 4.454202 13 H 4.667466 4.078581 5.680023 4.512246 5.475124 14 C 3.567566 3.115164 4.409856 3.627253 4.517887 15 H 2.935324 2.709289 3.643074 3.058091 3.836581 16 H 4.510274 3.973257 5.267709 4.673953 5.541357 6 7 8 9 10 6 C 0.000000 7 H 1.087796 0.000000 8 H 1.087835 1.742274 0.000000 9 C 1.558622 2.134345 2.160181 0.000000 10 H 2.162944 2.456607 2.410249 1.083777 0.000000 11 H 2.112047 2.991929 2.430636 1.088544 1.751451 12 C 2.706322 2.921188 3.575199 1.535534 2.092366 13 H 3.581513 3.760908 4.306846 2.178429 2.294340 14 C 3.283721 3.317965 4.318824 2.609111 3.305588 15 H 3.106327 3.096350 4.190031 2.945564 3.791036 16 H 4.341578 4.296975 5.366571 3.554562 4.114564 11 12 13 14 15 11 H 0.000000 12 C 2.151951 0.000000 13 H 2.635201 1.076744 0.000000 14 C 3.189141 1.317524 2.034468 0.000000 15 H 3.508241 2.100635 3.013849 1.062759 0.000000 16 H 4.089420 2.081441 2.337490 1.074190 1.810296 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 -1.728634 -1.095873 0.469851 2 1 0 -0.952172 -1.332757 1.164305 3 1 0 -2.553787 -1.782324 0.430593 4 6 0 -1.716233 -0.014767 -0.280627 5 1 0 -2.569349 0.156130 -0.915461 6 6 0 -0.674235 1.093187 -0.395743 7 1 0 -0.381949 1.201055 -1.437967 8 1 0 -1.222747 1.995785 -0.135285 9 6 0 0.649916 1.076981 0.426245 10 1 0 1.148431 2.030381 0.295546 11 1 0 0.324965 1.017735 1.463464 12 6 0 1.744907 0.027893 0.184842 13 1 0 2.704627 0.362364 0.540435 14 6 0 1.727568 -1.145979 -0.413147 15 1 0 0.853963 -1.574388 -0.840624 16 1 0 2.628281 -1.722628 -0.513530 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1638960 2.4711981 1.8990134 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 219.1489564372 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= 8.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997682 0.001524 0.041683 -0.053762 Ang= 7.80 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=4723576. 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) = -231.678574380 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003381989 -0.001571113 -0.002481949 2 1 0.002557947 -0.000033576 0.004348938 3 1 0.000636013 -0.000107724 -0.000693726 4 6 0.002058804 -0.000579444 0.006963524 5 1 -0.000654329 -0.002281189 0.001236855 6 6 -0.004743965 -0.005687762 0.010762212 7 1 -0.005362902 0.002044645 -0.002947492 8 1 0.004886776 -0.004529482 0.002696821 9 6 -0.002984596 0.020995945 -0.006052016 10 1 -0.002224443 -0.001324699 -0.005897278 11 1 0.007908186 -0.001128936 0.005124666 12 6 -0.003269609 -0.005925147 -0.001194872 13 1 0.003215788 0.001270345 -0.002818427 14 6 -0.000189235 -0.003720184 -0.004033489 15 1 -0.006415942 0.002215333 -0.004373844 16 1 0.001199518 0.000362989 -0.000639923 ------------------------------------------------------------------- Cartesian Forces: Max 0.020995945 RMS 0.004901106 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 0.024438119 RMS 0.006921280 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= -2.16D-02 DEPred=-9.06D-02 R= 2.38D-01 Trust test= 2.38D-01 RLast= 4.10D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00599 0.00663 0.01687 0.01732 Eigenvalues --- 0.03149 0.03195 0.03197 0.03201 0.03204 Eigenvalues --- 0.03638 0.05210 0.05374 0.10709 0.10800 Eigenvalues --- 0.13715 0.14238 0.15984 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16082 0.21992 0.22040 Eigenvalues --- 0.22120 0.28091 0.30577 0.31070 0.35044 Eigenvalues --- 0.35074 0.35101 0.35510 0.36339 0.36375 Eigenvalues --- 0.36397 0.36773 0.36825 0.37121 0.62807 Eigenvalues --- 0.62977 0.82309 RFO step: Lambda=-4.25961528D-03 EMin= 2.69313403D-03 Quartic linear search produced a step of -0.37385. Iteration 1 RMS(Cart)= 0.19744769 RMS(Int)= 0.01393343 Iteration 2 RMS(Cart)= 0.02333607 RMS(Int)= 0.00045351 Iteration 3 RMS(Cart)= 0.00028930 RMS(Int)= 0.00041544 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00041544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01880 0.00397 0.00173 0.00146 0.00319 2.02199 R2 2.02970 -0.00031 -0.00030 0.00037 0.00008 2.02978 R3 2.48710 -0.00037 -0.00019 0.00023 0.00003 2.48713 R4 2.03532 0.00054 0.00008 0.00069 0.00077 2.03609 R5 2.88242 -0.01013 -0.00861 0.00520 -0.00341 2.87901 R6 2.05564 -0.00002 -0.00020 0.00055 0.00035 2.05599 R7 2.05571 0.00028 0.00012 0.00014 0.00026 2.05597 R8 2.94537 -0.01065 -0.01092 0.00863 -0.00230 2.94307 R9 2.04804 0.00030 0.00019 -0.00003 0.00016 2.04820 R10 2.05705 0.00054 -0.00057 0.00264 0.00208 2.05913 R11 2.90174 -0.01457 -0.01667 0.02028 0.00361 2.90535 R12 2.03475 0.00121 0.00006 0.00189 0.00195 2.03670 R13 2.48976 -0.00257 -0.00085 0.00008 -0.00077 2.48899 R14 2.00832 0.00776 0.00868 -0.01286 -0.00417 2.00415 R15 2.02993 -0.00025 -0.00068 0.00162 0.00094 2.03086 A1 2.02686 0.00081 0.00112 0.00035 0.00136 2.02822 A2 2.14834 -0.00169 -0.00282 0.00137 -0.00156 2.14679 A3 2.10759 0.00091 0.00179 -0.00110 0.00059 2.10818 A4 2.04764 0.00785 0.01006 -0.00431 0.00576 2.05340 A5 2.27332 -0.01144 -0.02026 0.02554 0.00530 2.27862 A6 1.96207 0.00358 0.01022 -0.02114 -0.01090 1.95117 A7 1.90487 0.00217 -0.00821 -0.00225 -0.01012 1.89475 A8 1.81333 0.01334 0.03100 -0.02592 0.00463 1.81796 A9 2.13296 -0.02428 -0.03826 0.03619 -0.00200 2.13096 A10 1.85730 -0.00357 -0.00219 0.01516 0.01316 1.87046 A11 1.85255 0.01361 0.01563 -0.00816 0.00844 1.86099 A12 1.88676 0.00012 0.00502 -0.01620 -0.01184 1.87491 A13 1.89445 0.00082 0.01088 -0.03842 -0.02821 1.86624 A14 1.82293 0.01540 0.01910 0.00001 0.02031 1.84324 A15 2.12942 -0.02444 -0.05662 0.08872 0.03201 2.16143 A16 1.87560 -0.00477 -0.00227 0.00754 0.00587 1.88147 A17 1.82766 0.01248 0.03712 -0.05781 -0.02112 1.80654 A18 1.90232 0.00133 -0.00554 -0.00574 -0.01142 1.89090 A19 1.95137 0.00560 0.02277 -0.05090 -0.02854 1.92283 A20 2.30593 -0.01673 -0.04600 0.08444 0.03803 2.34396 A21 2.02460 0.01116 0.02355 -0.03135 -0.00821 2.01639 A22 2.15620 -0.00218 -0.01066 0.02048 0.00976 2.16597 A23 2.10560 0.00012 0.00755 -0.01969 -0.01221 2.09339 A24 2.02114 0.00209 0.00320 -0.00046 0.00268 2.02383 D1 -3.09267 -0.00225 -0.01078 -0.04160 -0.05242 3.13810 D2 0.02835 -0.00257 0.00295 -0.03602 -0.03304 -0.00469 D3 0.01781 -0.00063 -0.00632 -0.01690 -0.02325 -0.00544 D4 3.13883 -0.00095 0.00741 -0.01132 -0.00387 3.13495 D5 2.18997 -0.00046 -0.02826 -0.06995 -0.09862 2.09136 D6 -2.11740 0.00285 -0.01926 -0.06617 -0.08569 -2.20309 D7 0.01693 -0.00174 -0.01309 -0.08672 -0.09908 -0.08215 D8 -0.97139 -0.00071 -0.01507 -0.06446 -0.07998 -1.05138 D9 1.00442 0.00259 -0.00607 -0.06069 -0.06705 0.93736 D10 3.13875 -0.00199 0.00010 -0.08123 -0.08045 3.05830 D11 -2.98864 -0.00174 -0.03667 -0.19246 -0.22891 3.06563 D12 -0.99179 0.00065 -0.02404 -0.20057 -0.22503 -1.21682 D13 1.17025 -0.00108 -0.05351 -0.14377 -0.19671 0.97354 D14 1.09789 0.00145 -0.01042 -0.21058 -0.22107 0.87682 D15 3.09475 0.00384 0.00221 -0.21870 -0.21720 2.87755 D16 -1.02640 0.00211 -0.02725 -0.16189 -0.18887 -1.21527 D17 -0.88896 -0.00111 -0.01831 -0.21658 -0.23474 -1.12370 D18 1.10790 0.00128 -0.00568 -0.22469 -0.23087 0.87703 D19 -3.01325 -0.00045 -0.03514 -0.16788 -0.20254 3.06739 D20 2.76207 -0.00132 -0.00203 -0.03063 -0.03162 2.73045 D21 -0.32151 -0.00261 -0.01154 -0.07773 -0.08808 -0.40959 D22 0.60658 0.00383 -0.00651 0.01135 0.00436 0.61094 D23 -2.47700 0.00253 -0.01602 -0.03574 -0.05210 -2.52909 D24 -1.39609 0.00246 -0.02055 0.03418 0.01285 -1.38324 D25 1.80352 0.00117 -0.03007 -0.01292 -0.04361 1.75991 D26 -0.01923 0.00006 -0.00462 0.02227 0.01775 -0.00147 D27 3.09783 0.00141 0.00426 0.03924 0.04361 3.14144 D28 -3.10089 -0.00108 -0.01437 -0.02608 -0.04056 -3.14145 D29 0.01617 0.00027 -0.00548 -0.00912 -0.01471 0.00146 Item Value Threshold Converged? Maximum Force 0.024438 0.000450 NO RMS Force 0.006921 0.000300 NO Maximum Displacement 0.765800 0.001800 NO RMS Displacement 0.209429 0.001200 NO Predicted change in Energy=-1.138032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716940 1.414833 -0.017830 2 1 0 -0.928578 1.731663 0.632542 3 1 0 -2.430633 2.166569 -0.299351 4 6 0 -1.826833 0.181156 -0.462995 5 1 0 -2.657167 -0.044310 -1.111540 6 6 0 -0.952341 -1.042023 -0.217683 7 1 0 -1.559459 -1.813304 0.251609 8 1 0 -0.701107 -1.394154 -1.215966 9 6 0 0.373241 -0.961817 0.595898 10 1 0 0.750729 -1.973925 0.684742 11 1 0 1.067501 -0.401040 -0.029285 12 6 0 0.465669 -0.416856 2.030548 13 1 0 1.334211 -0.819367 2.525747 14 6 0 -0.268302 0.405865 2.751109 15 1 0 -1.150256 0.878637 2.399810 16 1 0 0.017324 0.634388 3.761626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069991 0.000000 3 H 1.074113 1.820368 0.000000 4 C 1.316133 2.100271 2.081638 0.000000 5 H 2.051664 3.030499 2.366210 1.077451 0.000000 6 C 2.580832 2.901169 3.533705 1.523509 2.168142 7 H 3.243188 3.620762 4.111191 2.135420 2.488469 8 H 3.218362 3.638606 4.063273 2.077456 2.378897 9 C 3.223970 2.991807 4.295344 2.695917 3.597296 10 H 4.250492 4.068683 5.313491 3.550422 4.308572 11 H 3.324250 2.995124 4.347700 2.983995 3.895085 12 C 3.509233 2.917958 4.526707 3.439612 4.445627 13 H 4.557516 3.900280 5.574140 4.463834 5.455425 14 C 3.283838 2.584962 4.132924 3.579103 4.563922 15 H 2.540397 1.974849 3.253245 3.023224 3.930927 16 H 4.230963 3.448174 4.983132 4.631819 5.600114 6 7 8 9 10 6 C 0.000000 7 H 1.087981 0.000000 8 H 1.087972 1.751066 0.000000 9 C 1.557407 2.139836 2.150347 0.000000 10 H 2.140855 2.355923 2.461027 1.083860 0.000000 11 H 2.127467 2.995716 2.349992 1.089643 1.756174 12 C 2.730591 3.035759 3.585572 1.537447 2.077719 13 H 3.578310 3.812209 4.298059 2.160571 2.250056 14 C 3.373132 3.583197 4.377793 2.631932 3.312355 15 H 3.252595 3.468250 4.294315 2.993728 3.833055 16 H 4.425551 4.560445 5.422872 3.563198 4.099804 11 12 13 14 15 11 H 0.000000 12 C 2.146011 0.000000 13 H 2.602752 1.077777 0.000000 14 C 3.188425 1.317115 2.029785 0.000000 15 H 3.529379 2.103775 3.011918 1.060550 0.000000 16 H 4.067676 2.074310 2.318403 1.074685 1.810371 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 -1.532342 -1.233353 0.358673 2 1 0 -0.611781 -1.524669 0.819740 3 1 0 -2.316910 -1.966953 0.360765 4 6 0 -1.718585 -0.049289 -0.184936 5 1 0 -2.679612 0.151598 -0.628751 6 6 0 -0.779459 1.144315 -0.305069 7 1 0 -0.634574 1.366153 -1.360293 8 1 0 -1.343342 1.970753 0.122387 9 6 0 0.633159 1.155061 0.350610 10 1 0 1.114234 2.078170 0.048633 11 1 0 0.457453 1.206902 1.424743 12 6 0 1.707529 0.087332 0.087119 13 1 0 2.687200 0.487649 0.291066 14 6 0 1.679588 -1.164548 -0.321301 15 1 0 0.791249 -1.692465 -0.559891 16 1 0 2.596749 -1.714247 -0.428980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9580221 2.6943044 1.8976320 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 220.1595845989 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= 8.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999672 -0.003357 -0.015936 -0.019769 Ang= -2.94 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=4723623. 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) = -231.672209827 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0021 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 0.003542155 0.000290634 -0.001996917 2 1 0.001334366 0.000538893 -0.003322991 3 1 0.000119989 -0.000263579 -0.000363061 4 6 0.000909615 -0.001743811 0.004505014 5 1 -0.000225368 -0.000651059 -0.000177635 6 6 -0.005650223 0.001134879 0.010902541 7 1 -0.003817662 0.001726582 -0.003190101 8 1 0.003157677 -0.005481259 0.003217538 9 6 -0.001652883 0.016122599 -0.002433131 10 1 0.000761464 -0.001046697 -0.007221652 11 1 0.004459581 -0.001498413 0.005491993 12 6 0.000714814 -0.005050518 -0.001832899 13 1 0.001801538 -0.000017032 -0.001271632 14 6 0.000750849 -0.003141061 -0.001068735 15 1 -0.006625049 -0.000623233 -0.000798258 16 1 0.000419137 -0.000296924 -0.000440073 ------------------------------------------------------------------- Cartesian Forces: Max 0.016122599 RMS 0.003954683 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 0.011327727 RMS 0.003738230 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 3 2 DE= 6.36D-03 DEPred=-1.14D-02 R=-5.59D-01 Trust test=-5.59D-01 RLast= 7.04D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00611 0.00807 0.01691 0.01779 Eigenvalues --- 0.03083 0.03185 0.03196 0.03201 0.03520 Eigenvalues --- 0.03705 0.05243 0.05350 0.10754 0.10970 Eigenvalues --- 0.13380 0.13797 0.15935 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16081 0.21818 0.22058 Eigenvalues --- 0.22832 0.27927 0.28716 0.30729 0.31101 Eigenvalues --- 0.35048 0.35096 0.35128 0.35517 0.36340 Eigenvalues --- 0.36378 0.36509 0.36773 0.36826 0.37397 Eigenvalues --- 0.62864 0.62986 RFO step: Lambda=-2.06736420D-02 EMin= 3.13187464D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.15460276 RMS(Int)= 0.00735169 Iteration 2 RMS(Cart)= 0.01422620 RMS(Int)= 0.00025472 Iteration 3 RMS(Cart)= 0.00007470 RMS(Int)= 0.00025134 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02199 -0.00088 0.00000 0.00207 0.00207 2.02407 R2 2.02978 -0.00017 0.00000 -0.00051 -0.00051 2.02926 R3 2.48713 -0.00097 0.00000 -0.00080 -0.00080 2.48633 R4 2.03609 0.00042 0.00000 0.00068 0.00068 2.03677 R5 2.87901 -0.00451 0.00000 -0.01627 -0.01627 2.86274 R6 2.05599 -0.00047 0.00000 -0.00063 -0.00063 2.05536 R7 2.05597 -0.00045 0.00000 -0.00024 -0.00024 2.05573 R8 2.94307 -0.00424 0.00000 -0.01874 -0.01874 2.92433 R9 2.04820 0.00065 0.00000 0.00091 0.00091 2.04911 R10 2.05913 -0.00108 0.00000 -0.00128 -0.00128 2.05784 R11 2.90535 -0.00846 0.00000 -0.02877 -0.02877 2.87658 R12 2.03670 0.00087 0.00000 0.00138 0.00138 2.03808 R13 2.48899 -0.00076 0.00000 -0.00173 -0.00173 2.48725 R14 2.00415 0.00550 0.00000 0.01503 0.01503 2.01918 R15 2.03086 -0.00037 0.00000 -0.00097 -0.00097 2.02989 A1 2.02822 0.00024 0.00000 0.00189 0.00185 2.03007 A2 2.14679 0.00017 0.00000 -0.00302 -0.00306 2.14372 A3 2.10818 -0.00041 0.00000 0.00110 0.00106 2.10924 A4 2.05340 0.00113 0.00000 0.01471 0.01458 2.06798 A5 2.27862 -0.00114 0.00000 -0.02356 -0.02369 2.25493 A6 1.95117 0.00000 0.00000 0.00882 0.00870 1.95987 A7 1.89475 0.00194 0.00000 0.00704 0.00742 1.90216 A8 1.81796 0.00257 0.00000 0.02735 0.02685 1.84482 A9 2.13096 -0.00577 0.00000 -0.05078 -0.05070 2.08026 A10 1.87046 -0.00200 0.00000 -0.00993 -0.01000 1.86046 A11 1.86099 0.00409 0.00000 0.03731 0.03753 1.89852 A12 1.87491 -0.00085 0.00000 -0.00956 -0.00955 1.86537 A13 1.86624 0.00045 0.00000 -0.00551 -0.00574 1.86051 A14 1.84324 0.00761 0.00000 0.05276 0.05319 1.89643 A15 2.16143 -0.01133 0.00000 -0.07142 -0.07124 2.09019 A16 1.88147 -0.00348 0.00000 -0.01643 -0.01666 1.86481 A17 1.80654 0.00410 0.00000 0.02933 0.02850 1.83504 A18 1.89090 0.00266 0.00000 0.01223 0.01307 1.90397 A19 1.92283 0.00173 0.00000 0.02103 0.02101 1.94385 A20 2.34396 -0.00646 0.00000 -0.05354 -0.05355 2.29041 A21 2.01639 0.00473 0.00000 0.03250 0.03248 2.04887 A22 2.16597 0.00003 0.00000 -0.00892 -0.00895 2.15701 A23 2.09339 -0.00057 0.00000 0.00392 0.00388 2.09727 A24 2.02383 0.00055 0.00000 0.00502 0.00499 2.02881 D1 3.13810 0.00447 0.00000 0.02920 0.02924 -3.11584 D2 -0.00469 0.00149 0.00000 -0.00257 -0.00261 -0.00730 D3 -0.00544 0.00124 0.00000 0.01194 0.01198 0.00654 D4 3.13495 -0.00175 0.00000 -0.01983 -0.01987 3.11508 D5 2.09136 0.00601 0.00000 0.07641 0.07639 2.16774 D6 -2.20309 0.00579 0.00000 0.08123 0.08142 -2.12167 D7 -0.08215 0.00300 0.00000 0.05800 0.05775 -0.02440 D8 -1.05138 0.00316 0.00000 0.04611 0.04614 -1.00524 D9 0.93736 0.00294 0.00000 0.05093 0.05118 0.98854 D10 3.05830 0.00015 0.00000 0.02769 0.02751 3.08580 D11 3.06563 0.00518 0.00000 0.09527 0.09521 -3.12234 D12 -1.21682 0.00495 0.00000 0.09856 0.09852 -1.11829 D13 0.97354 0.00731 0.00000 0.11168 0.11086 1.08440 D14 0.87682 0.00306 0.00000 0.08979 0.09015 0.96697 D15 2.87755 0.00284 0.00000 0.09308 0.09346 2.97101 D16 -1.21527 0.00520 0.00000 0.10620 0.10579 -1.10948 D17 -1.12370 0.00379 0.00000 0.08773 0.08817 -1.03553 D18 0.87703 0.00357 0.00000 0.09102 0.09148 0.96851 D19 3.06739 0.00592 0.00000 0.10414 0.10382 -3.11198 D20 2.73045 0.00000 0.00000 0.03340 0.03316 2.76361 D21 -0.40959 0.00147 0.00000 0.04401 0.04373 -0.36586 D22 0.61094 0.00338 0.00000 0.06308 0.06334 0.67429 D23 -2.52909 0.00485 0.00000 0.07369 0.07391 -2.45519 D24 -1.38324 0.00429 0.00000 0.06279 0.06283 -1.32041 D25 1.75991 0.00576 0.00000 0.07339 0.07339 1.83330 D26 -0.00147 0.00241 0.00000 0.01354 0.01351 0.01204 D27 3.14144 -0.00064 0.00000 -0.00235 -0.00238 3.13906 D28 -3.14145 0.00394 0.00000 0.02458 0.02461 -3.11684 D29 0.00146 0.00089 0.00000 0.00870 0.00872 0.01018 Item Value Threshold Converged? Maximum Force 0.011328 0.000450 NO RMS Force 0.003738 0.000300 NO Maximum Displacement 0.451862 0.001800 NO RMS Displacement 0.152024 0.001200 NO Predicted change in Energy=-2.908993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579706 1.429632 -0.029264 2 1 0 -0.693528 1.727781 0.493256 3 1 0 -2.269871 2.212727 -0.281392 4 6 0 -1.819964 0.182303 -0.372109 5 1 0 -2.723365 -0.035909 -0.917937 6 6 0 -0.973252 -1.053157 -0.144878 7 1 0 -1.564559 -1.794257 0.388142 8 1 0 -0.779311 -1.463068 -1.133700 9 6 0 0.397514 -0.909718 0.558790 10 1 0 0.831761 -1.902595 0.596491 11 1 0 1.049458 -0.303759 -0.068607 12 6 0 0.462147 -0.392942 1.989147 13 1 0 1.379897 -0.688141 2.472643 14 6 0 -0.394310 0.313943 2.695669 15 1 0 -1.341355 0.639522 2.323099 16 1 0 -0.164498 0.583955 3.709633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071089 0.000000 3 H 1.073840 1.822116 0.000000 4 C 1.315711 2.099099 2.081650 0.000000 5 H 2.060462 3.036825 2.380590 1.077812 0.000000 6 C 2.558397 2.866893 3.516512 1.514899 2.166867 7 H 3.250833 3.629668 4.123307 2.133074 2.477995 8 H 3.198144 3.582717 4.057051 2.090509 2.421298 9 C 3.118937 2.855007 4.191719 2.641268 3.561482 10 H 4.160587 3.939136 5.227492 3.509507 4.291496 11 H 3.149396 2.735113 4.170842 2.926081 3.876506 12 C 3.400724 2.840905 4.405539 3.333837 4.327366 13 H 4.416305 3.748832 5.414845 4.369141 5.362667 14 C 3.174144 2.634216 3.998250 3.385422 4.313357 15 H 2.492930 2.225379 3.181271 2.775295 3.587544 16 H 4.086238 3.454460 4.797268 4.422953 5.324138 6 7 8 9 10 6 C 0.000000 7 H 1.087650 0.000000 8 H 1.087846 1.744220 0.000000 9 C 1.547490 2.158996 2.134394 0.000000 10 H 2.128202 2.407800 2.404641 1.084342 0.000000 11 H 2.158418 3.043565 2.413051 1.088964 1.745286 12 C 2.655243 2.938441 3.526835 1.522220 2.086902 13 H 3.538638 3.773388 4.274155 2.162638 2.301151 14 C 3.205127 3.337465 4.239111 2.586616 3.289808 15 H 3.015223 3.117236 4.084879 2.921746 3.763771 16 H 4.265147 4.318376 5.293976 3.531958 4.106960 11 12 13 14 15 11 H 0.000000 12 C 2.141784 0.000000 13 H 2.591311 1.078506 0.000000 14 C 3.179189 1.316198 2.049810 0.000000 15 H 3.510844 2.104787 3.031545 1.068506 0.000000 16 H 4.066550 2.075352 2.352345 1.074171 1.819494 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 -1.508960 -1.142285 0.463352 2 1 0 -0.639211 -1.352717 1.051984 3 1 0 -2.287607 -1.881501 0.483400 4 6 0 -1.646335 -0.036436 -0.236162 5 1 0 -2.561714 0.114435 -0.784794 6 6 0 -0.694584 1.134153 -0.373319 7 1 0 -0.478974 1.293273 -1.427442 8 1 0 -1.249778 2.006199 -0.034638 9 6 0 0.639283 1.118265 0.411073 10 1 0 1.144730 2.049736 0.181547 11 1 0 0.416837 1.134250 1.476955 12 6 0 1.666327 0.029649 0.133127 13 1 0 2.653816 0.332387 0.443595 14 6 0 1.541792 -1.161474 -0.412852 15 1 0 0.615441 -1.551719 -0.775189 16 1 0 2.401319 -1.795578 -0.526733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9873124 2.8420053 2.0536568 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 223.1329155177 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= 8.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.003150 0.000753 0.015600 Ang= 1.83 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=4723853. 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) = -231.680291609 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.002814952 0.001262881 -0.005262126 2 1 -0.000124359 -0.000196443 -0.000565509 3 1 -0.000058471 0.000051688 -0.000133685 4 6 -0.001180579 -0.001135354 -0.000855674 5 1 -0.000986896 0.000766035 0.001194709 6 6 0.000919517 0.002355132 0.003474304 7 1 -0.000557065 0.001677171 0.000197923 8 1 0.000212131 -0.003183323 0.000894350 9 6 -0.004569210 0.004813589 0.000970572 10 1 0.001676643 -0.001067233 -0.003966212 11 1 0.000173367 0.000103244 0.002112406 12 6 0.003378682 -0.003002880 -0.000186049 13 1 0.000708667 0.002356871 -0.000057655 14 6 -0.002453255 -0.003256277 0.001803708 15 1 -0.000029480 -0.001248568 0.000131467 16 1 0.000075356 -0.000296534 0.000247471 ------------------------------------------------------------------- Cartesian Forces: Max 0.005262126 RMS 0.002009988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007407335 RMS 0.002289797 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 1 3 2 4 DE= -1.72D-03 DEPred=-2.91D-03 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 2.5227D-01 1.2545D+00 Trust test= 5.90D-01 RLast= 4.18D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00336 0.00623 0.01028 0.01679 0.01793 Eigenvalues --- 0.03194 0.03197 0.03203 0.03322 0.04057 Eigenvalues --- 0.05031 0.05335 0.05459 0.10336 0.10433 Eigenvalues --- 0.13416 0.14205 0.15934 0.15999 0.16000 Eigenvalues --- 0.16026 0.16046 0.16495 0.22010 0.22366 Eigenvalues --- 0.23148 0.27928 0.30107 0.31104 0.34887 Eigenvalues --- 0.35066 0.35096 0.35342 0.35901 0.36336 Eigenvalues --- 0.36371 0.36772 0.36822 0.37316 0.40888 Eigenvalues --- 0.62901 0.62988 RFO step: Lambda=-8.34996366D-03 EMin= 3.36271389D-03 Quartic linear search produced a step of -0.32915. Iteration 1 RMS(Cart)= 0.22432107 RMS(Int)= 0.01683545 Iteration 2 RMS(Cart)= 0.02916209 RMS(Int)= 0.00038009 Iteration 3 RMS(Cart)= 0.00032632 RMS(Int)= 0.00030102 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00030102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02407 -0.00043 -0.00173 0.00546 0.00373 2.02779 R2 2.02926 0.00011 0.00014 0.00004 0.00019 2.02945 R3 2.48633 -0.00001 0.00025 0.00052 0.00077 2.48711 R4 2.03677 0.00007 -0.00048 0.00005 -0.00043 2.03634 R5 2.86274 0.00119 0.00648 -0.00722 -0.00075 2.86200 R6 2.05536 -0.00074 0.00009 -0.00285 -0.00275 2.05261 R7 2.05573 0.00042 -0.00001 0.00322 0.00321 2.05895 R8 2.92433 -0.00059 0.00692 -0.02155 -0.01463 2.90971 R9 2.04911 0.00151 -0.00035 0.00613 0.00578 2.05489 R10 2.05784 -0.00106 -0.00026 -0.00333 -0.00359 2.05426 R11 2.87658 0.00004 0.00828 -0.02208 -0.01380 2.86278 R12 2.03808 -0.00007 -0.00110 -0.00096 -0.00205 2.03603 R13 2.48725 0.00016 0.00082 -0.00133 -0.00050 2.48675 R14 2.01918 -0.00040 -0.00358 0.00860 0.00502 2.02420 R15 2.02989 0.00018 0.00001 0.00008 0.00009 2.02998 A1 2.03007 0.00014 -0.00106 0.00373 0.00223 2.03230 A2 2.14372 -0.00016 0.00152 -0.00924 -0.00817 2.13555 A3 2.10924 0.00001 -0.00054 0.00647 0.00548 2.11472 A4 2.06798 -0.00108 -0.00670 0.01220 0.00544 2.07343 A5 2.25493 -0.00011 0.00605 -0.04458 -0.03860 2.21634 A6 1.95987 0.00114 0.00073 0.03171 0.03236 1.99223 A7 1.90216 0.00229 0.00089 0.02158 0.02214 1.92430 A8 1.84482 -0.00334 -0.01036 0.01462 0.00471 1.84953 A9 2.08026 0.00253 0.01735 -0.05574 -0.03830 2.04196 A10 1.86046 -0.00014 -0.00104 -0.00543 -0.00660 1.85386 A11 1.89852 -0.00250 -0.01513 0.01362 -0.00151 1.89701 A12 1.86537 0.00088 0.00704 0.01505 0.02215 1.88752 A13 1.86051 0.00069 0.01117 0.01782 0.02980 1.89031 A14 1.89643 -0.00135 -0.02419 0.02253 -0.00207 1.89436 A15 2.09019 0.00125 0.01291 -0.07635 -0.06316 2.02703 A16 1.86481 -0.00071 0.00355 -0.01390 -0.01091 1.85390 A17 1.83504 -0.00229 -0.00243 0.02978 0.02833 1.86337 A18 1.90397 0.00212 -0.00054 0.02431 0.02281 1.92678 A19 1.94385 0.00110 0.00248 0.04953 0.05202 1.99586 A20 2.29041 -0.00043 0.00511 -0.07970 -0.07458 2.21583 A21 2.04887 -0.00068 -0.00799 0.03009 0.02211 2.07099 A22 2.15701 -0.00046 -0.00027 -0.02512 -0.02549 2.13153 A23 2.09727 0.00003 0.00274 0.01505 0.01769 2.11496 A24 2.02881 0.00041 -0.00252 0.01043 0.00781 2.03662 D1 -3.11584 0.00137 0.00763 -0.05369 -0.04614 3.12120 D2 -0.00730 -0.00068 0.01173 -0.08071 -0.06887 -0.07617 D3 0.00654 0.00094 0.00371 0.00836 0.01197 0.01851 D4 3.11508 -0.00111 0.00781 -0.01866 -0.01076 3.10433 D5 2.16774 0.00416 0.00732 0.06698 0.07420 2.24195 D6 -2.12167 0.00337 0.00140 0.07807 0.07945 -2.04222 D7 -0.02440 0.00347 0.01360 0.07351 0.08743 0.06303 D8 -1.00524 0.00217 0.01114 0.04112 0.05203 -0.95321 D9 0.98854 0.00139 0.00523 0.05220 0.05728 1.04581 D10 3.08580 0.00149 0.01743 0.04764 0.06525 -3.13213 D11 -3.12234 0.00576 0.04401 0.15065 0.19465 -2.92769 D12 -1.11829 0.00463 0.04164 0.15451 0.19626 -0.92203 D13 1.08440 0.00741 0.02826 0.14676 0.17580 1.26021 D14 0.96697 0.00280 0.04309 0.15327 0.19595 1.16291 D15 2.97101 0.00167 0.04073 0.15713 0.19756 -3.11461 D16 -1.10948 0.00445 0.02734 0.14938 0.17710 -0.93238 D17 -1.03553 0.00373 0.04824 0.14517 0.19293 -0.84260 D18 0.96851 0.00261 0.04588 0.14904 0.19454 1.16305 D19 -3.11198 0.00538 0.03249 0.14128 0.17408 -2.93790 D20 2.76361 0.00175 -0.00051 0.13343 0.13290 2.89651 D21 -0.36586 0.00312 0.01460 0.14105 0.15563 -0.21023 D22 0.67429 0.00191 -0.02229 0.13447 0.11247 0.78675 D23 -2.45519 0.00328 -0.00718 0.14209 0.13520 -2.31999 D24 -1.32041 0.00292 -0.02491 0.12451 0.09934 -1.22108 D25 1.83330 0.00428 -0.00980 0.13213 0.12207 1.95537 D26 0.01204 0.00022 -0.01029 -0.04107 -0.05135 -0.03932 D27 3.13906 -0.00097 -0.01357 -0.01020 -0.02376 3.11530 D28 -3.11684 0.00165 0.00525 -0.03313 -0.02788 3.13846 D29 0.01018 0.00045 0.00197 -0.00226 -0.00030 0.00989 Item Value Threshold Converged? Maximum Force 0.007407 0.000450 NO RMS Force 0.002290 0.000300 NO Maximum Displacement 0.813004 0.001800 NO RMS Displacement 0.224177 0.001200 NO Predicted change in Energy=-7.654461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422946 1.466103 -0.191809 2 1 0 -0.460914 1.725655 0.206425 3 1 0 -2.068269 2.283458 -0.454171 4 6 0 -1.819988 0.217557 -0.316952 5 1 0 -2.805652 0.022844 -0.706491 6 6 0 -1.009342 -1.029373 -0.031048 7 1 0 -1.560018 -1.692563 0.629820 8 1 0 -0.919646 -1.553241 -0.982168 9 6 0 0.406067 -0.827083 0.540379 10 1 0 0.934873 -1.775726 0.486705 11 1 0 0.945807 -0.141455 -0.107930 12 6 0 0.484476 -0.364022 1.980655 13 1 0 1.461373 -0.458458 2.425166 14 6 0 -0.504293 0.090519 2.720522 15 1 0 -1.496491 0.209299 2.334745 16 1 0 -0.347982 0.372801 3.745133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073062 0.000000 3 H 1.073939 1.825136 0.000000 4 C 1.316120 2.096512 2.085286 0.000000 5 H 2.063921 3.038219 2.391187 1.077583 0.000000 6 C 2.534623 2.819103 3.503599 1.514504 2.188633 7 H 3.266655 3.615454 4.152361 2.147678 2.505983 8 H 3.161395 3.517719 4.039601 2.094959 2.473269 9 C 3.023258 2.716552 4.097186 2.604153 3.548548 10 H 4.065606 3.779742 5.136252 3.494039 4.318576 11 H 2.863961 2.358767 3.883908 2.796820 3.802461 12 C 3.421581 2.899725 4.410673 3.305721 4.265602 13 H 4.344167 3.659009 5.316677 4.329381 5.314737 14 C 3.349302 2.999373 4.163373 3.312618 4.128589 15 H 2.822842 2.810961 3.522374 2.671369 3.316290 16 H 4.224969 3.790174 4.923835 4.323359 5.097015 6 7 8 9 10 6 C 0.000000 7 H 1.086192 0.000000 8 H 1.089547 1.740113 0.000000 9 C 1.539750 2.150010 2.145453 0.000000 10 H 2.145946 2.500376 2.376201 1.087401 0.000000 11 H 2.148701 3.037988 2.497468 1.087065 1.739124 12 C 2.592515 2.787424 3.487710 1.514916 2.104199 13 H 3.530349 3.724928 4.298573 2.191342 2.402089 14 C 3.013365 2.943632 4.072392 2.534516 3.247153 15 H 2.714516 2.554972 3.800159 2.813105 3.642404 16 H 4.082037 3.929368 5.136517 3.504106 4.108435 11 12 13 14 15 11 H 0.000000 12 C 2.150477 0.000000 13 H 2.604396 1.077421 0.000000 14 C 3.186964 1.315931 2.062147 0.000000 15 H 3.471960 2.092441 3.033650 1.071163 0.000000 16 H 4.096882 2.085492 2.388947 1.074218 1.826199 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 -1.624222 -0.978434 0.588550 2 1 0 -0.839989 -1.092252 1.312073 3 1 0 -2.421535 -1.696677 0.630529 4 6 0 -1.601016 -0.039704 -0.333632 5 1 0 -2.409968 0.010497 -1.043746 6 6 0 -0.572167 1.060952 -0.487740 7 1 0 -0.190765 1.079470 -1.504599 8 1 0 -1.111574 1.997229 -0.347956 9 6 0 0.620248 1.044432 0.486274 10 1 0 1.143096 1.994173 0.402235 11 1 0 0.236109 0.998123 1.502149 12 6 0 1.650710 -0.043017 0.261392 13 1 0 2.577379 0.106765 0.790245 14 6 0 1.533651 -1.094216 -0.521521 15 1 0 0.636950 -1.298450 -1.070706 16 1 0 2.337073 -1.798954 -0.630162 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1945439 2.7295548 2.1839188 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 224.5440736760 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= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999655 0.007476 0.018482 0.017092 Ang= 3.01 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=4723911. 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) = -231.686617533 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 -0.000314473 0.000209674 0.001269270 2 1 -0.000612280 0.000231203 -0.000991463 3 1 0.000565202 -0.000084186 -0.000486233 4 6 0.000429790 0.001003674 -0.001314194 5 1 0.000238554 -0.000381187 0.000525666 6 6 -0.000266063 -0.002363237 -0.001356874 7 1 -0.001857264 0.001599234 0.000125988 8 1 0.001095885 -0.001449827 0.001552853 9 6 -0.000451626 0.000799566 -0.001310026 10 1 -0.001108297 -0.000111908 -0.001836344 11 1 0.001802582 0.000731747 0.002163459 12 6 0.000520364 -0.000269941 0.001085750 13 1 0.000365214 0.001218716 -0.001163728 14 6 -0.000444941 -0.000999915 0.000931817 15 1 0.000111891 0.000066750 0.001172867 16 1 -0.000074539 -0.000200362 -0.000368807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002363237 RMS 0.001021982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004020091 RMS 0.001180571 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 2 4 5 DE= -6.33D-03 DEPred=-7.65D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 6.94D-01 DXNew= 4.2426D-01 2.0821D+00 Trust test= 8.26D-01 RLast= 6.94D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00592 0.01272 0.01674 0.01979 Eigenvalues --- 0.03184 0.03205 0.03222 0.03552 0.04106 Eigenvalues --- 0.04778 0.05335 0.05378 0.09854 0.10021 Eigenvalues --- 0.13082 0.14296 0.15922 0.15998 0.16002 Eigenvalues --- 0.16026 0.16044 0.16572 0.21988 0.22441 Eigenvalues --- 0.23022 0.27909 0.30239 0.31113 0.35016 Eigenvalues --- 0.35071 0.35097 0.35424 0.35982 0.36341 Eigenvalues --- 0.36373 0.36775 0.36831 0.37314 0.41495 Eigenvalues --- 0.62945 0.62992 RFO step: Lambda=-1.11035060D-03 EMin= 3.62461393D-03 Quartic linear search produced a step of 0.21616. Iteration 1 RMS(Cart)= 0.07012121 RMS(Int)= 0.00214320 Iteration 2 RMS(Cart)= 0.00292358 RMS(Int)= 0.00007243 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00007237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02779 -0.00086 0.00081 -0.00219 -0.00139 2.02641 R2 2.02945 -0.00028 0.00004 -0.00096 -0.00092 2.02853 R3 2.48711 0.00021 0.00017 0.00044 0.00061 2.48772 R4 2.03634 -0.00034 -0.00009 -0.00114 -0.00124 2.03510 R5 2.86200 0.00083 -0.00016 0.00190 0.00174 2.86374 R6 2.05261 0.00004 -0.00060 0.00046 -0.00013 2.05247 R7 2.05895 -0.00057 0.00069 -0.00199 -0.00129 2.05765 R8 2.90971 0.00108 -0.00316 0.00359 0.00043 2.91013 R9 2.05489 -0.00035 0.00125 -0.00178 -0.00054 2.05435 R10 2.05426 0.00007 -0.00078 0.00072 -0.00006 2.05419 R11 2.86278 0.00154 -0.00298 0.00453 0.00155 2.86432 R12 2.03603 -0.00026 -0.00044 -0.00086 -0.00130 2.03473 R13 2.48675 0.00089 -0.00011 0.00160 0.00149 2.48824 R14 2.02420 -0.00052 0.00109 -0.00110 -0.00002 2.02419 R15 2.02998 -0.00042 0.00002 -0.00141 -0.00139 2.02858 A1 2.03230 -0.00046 0.00048 -0.00298 -0.00265 2.02965 A2 2.13555 0.00050 -0.00177 0.00321 0.00130 2.13686 A3 2.11472 -0.00001 0.00119 0.00075 0.00179 2.11652 A4 2.07343 -0.00026 0.00118 0.00296 0.00397 2.07740 A5 2.21634 0.00141 -0.00834 0.00427 -0.00425 2.21209 A6 1.99223 -0.00115 0.00700 -0.00552 0.00130 1.99353 A7 1.92430 -0.00115 0.00479 -0.02246 -0.01772 1.90658 A8 1.84953 0.00053 0.00102 0.02130 0.02243 1.87195 A9 2.04196 0.00070 -0.00828 -0.00534 -0.01366 2.02830 A10 1.85386 0.00005 -0.00143 0.00410 0.00272 1.85657 A11 1.89701 0.00111 -0.00033 0.01056 0.01005 1.90705 A12 1.88752 -0.00134 0.00479 -0.00681 -0.00196 1.88556 A13 1.89031 -0.00215 0.00644 -0.01126 -0.00472 1.88559 A14 1.89436 0.00055 -0.00045 0.01189 0.01135 1.90571 A15 2.02703 0.00402 -0.01365 0.01224 -0.00142 2.02561 A16 1.85390 0.00030 -0.00236 0.00128 -0.00108 1.85282 A17 1.86337 -0.00075 0.00612 0.01035 0.01660 1.87998 A18 1.92678 -0.00229 0.00493 -0.02527 -0.02048 1.90630 A19 1.99586 -0.00238 0.01124 -0.01082 0.00036 1.99622 A20 2.21583 0.00340 -0.01612 0.01110 -0.00509 2.21074 A21 2.07099 -0.00102 0.00478 0.00043 0.00514 2.07612 A22 2.13153 0.00140 -0.00551 0.00786 0.00231 2.13384 A23 2.11496 -0.00070 0.00382 -0.00326 0.00051 2.11548 A24 2.03662 -0.00069 0.00169 -0.00468 -0.00304 2.03359 D1 3.12120 0.00064 -0.00997 -0.00813 -0.01814 3.10306 D2 -0.07617 0.00052 -0.01489 0.03157 0.01671 -0.05946 D3 0.01851 -0.00052 0.00259 -0.03933 -0.03678 -0.01827 D4 3.10433 -0.00064 -0.00233 0.00036 -0.00193 3.10240 D5 2.24195 0.00083 0.01604 -0.08905 -0.07288 2.16907 D6 -2.04222 0.00062 0.01717 -0.08368 -0.06650 -2.10872 D7 0.06303 -0.00026 0.01890 -0.07962 -0.06079 0.00224 D8 -0.95321 0.00074 0.01125 -0.05071 -0.03938 -0.99259 D9 1.04581 0.00052 0.01238 -0.04534 -0.03300 1.01281 D10 -3.13213 -0.00036 0.01411 -0.04129 -0.02729 3.12377 D11 -2.92769 0.00142 0.04208 0.03802 0.08007 -2.84761 D12 -0.92203 0.00094 0.04242 0.03982 0.08221 -0.83982 D13 1.26021 0.00135 0.03800 0.02498 0.06305 1.32325 D14 1.16291 0.00148 0.04236 0.06372 0.10607 1.26898 D15 -3.11461 0.00100 0.04271 0.06552 0.10821 -3.00640 D16 -0.93238 0.00141 0.03828 0.05068 0.08904 -0.84334 D17 -0.84260 0.00155 0.04170 0.05701 0.09867 -0.74394 D18 1.16305 0.00107 0.04205 0.05881 0.10081 1.26386 D19 -2.93790 0.00148 0.03763 0.04397 0.08164 -2.85626 D20 2.89651 0.00017 0.02873 0.06468 0.09337 2.98988 D21 -0.21023 0.00028 0.03364 0.04032 0.07397 -0.13627 D22 0.78675 0.00091 0.02431 0.06350 0.08781 0.87456 D23 -2.31999 0.00102 0.02922 0.03914 0.06840 -2.25158 D24 -1.22108 0.00213 0.02147 0.06908 0.09053 -1.13054 D25 1.95537 0.00224 0.02639 0.04472 0.07113 2.02650 D26 -0.03932 0.00014 -0.01110 0.00268 -0.00839 -0.04770 D27 3.11530 -0.00015 -0.00514 0.01004 0.00493 3.12023 D28 3.13846 0.00028 -0.00603 -0.02243 -0.02849 3.10997 D29 0.00989 -0.00002 -0.00006 -0.01507 -0.01517 -0.00528 Item Value Threshold Converged? Maximum Force 0.004020 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.274031 0.001800 NO RMS Displacement 0.070080 0.001200 NO Predicted change in Energy=-8.437689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397281 1.473852 -0.229234 2 1 0 -0.443029 1.724166 0.191041 3 1 0 -2.014437 2.298284 -0.532099 4 6 0 -1.810350 0.229924 -0.351870 5 1 0 -2.793784 0.042629 -0.748800 6 6 0 -1.028621 -1.022709 -0.010815 7 1 0 -1.598881 -1.619322 0.695243 8 1 0 -0.953002 -1.614301 -0.921816 9 6 0 0.394215 -0.808295 0.537901 10 1 0 0.932803 -1.748840 0.453502 11 1 0 0.919654 -0.100654 -0.098337 12 6 0 0.489856 -0.349809 1.979461 13 1 0 1.489153 -0.349813 2.380404 14 6 0 -0.508374 0.017378 2.755642 15 1 0 -1.518959 0.064288 2.403661 16 1 0 -0.341906 0.309538 3.775098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072327 0.000000 3 H 1.073451 1.822599 0.000000 4 C 1.316443 2.096921 2.086203 0.000000 5 H 2.066051 3.039230 2.396314 1.076929 0.000000 6 C 2.533068 2.815846 3.503222 1.515424 2.189833 7 H 3.234660 3.573391 4.126341 2.135621 2.505022 8 H 3.195894 3.555824 4.072694 2.112119 2.482706 9 C 3.001025 2.689730 4.073983 2.594166 3.541612 10 H 4.034992 3.744805 5.102630 3.476926 4.306082 11 H 2.804352 2.295781 3.814700 2.761608 3.772698 12 C 3.430067 2.893112 4.426264 3.325980 4.287157 13 H 4.297379 3.581623 5.269747 4.322978 5.318786 14 C 3.438161 3.081326 4.275511 3.375937 4.183880 15 H 2.988948 2.967913 3.722220 2.775842 3.400538 16 H 4.301641 3.854460 5.030349 4.381156 5.152534 6 7 8 9 10 6 C 0.000000 7 H 1.086122 0.000000 8 H 1.088863 1.741282 0.000000 9 C 1.539976 2.157534 2.143691 0.000000 10 H 2.142437 2.546495 2.337918 1.087117 0.000000 11 H 2.157225 3.046168 2.544815 1.087033 1.738165 12 C 2.592251 2.761105 3.478245 1.515735 2.117082 13 H 3.536934 3.739970 4.297407 2.191782 2.445353 14 C 3.000953 2.848374 4.047686 2.532741 3.239809 15 H 2.692895 2.399921 3.767859 2.811173 3.619625 16 H 4.071804 3.845256 5.112298 3.502979 4.110328 11 12 13 14 15 11 H 0.000000 12 C 2.136364 0.000000 13 H 2.555498 1.076731 0.000000 14 C 3.193492 1.316718 2.065369 0.000000 15 H 3.497718 2.094459 3.036570 1.071155 0.000000 16 H 4.094299 2.085876 2.394304 1.073480 1.823853 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 -1.641320 -0.980811 0.587671 2 1 0 -0.854644 -1.096716 1.307109 3 1 0 -2.449878 -1.684137 0.649821 4 6 0 -1.618205 -0.046455 -0.339404 5 1 0 -2.420215 -0.002164 -1.056757 6 6 0 -0.569333 1.033628 -0.512017 7 1 0 -0.162137 0.979653 -1.517471 8 1 0 -1.078655 1.993194 -0.438216 9 6 0 0.586711 1.027982 0.505359 10 1 0 1.079918 1.995708 0.459791 11 1 0 0.178691 0.943364 1.509352 12 6 0 1.644722 -0.038771 0.305103 13 1 0 2.510923 0.070632 0.935243 14 6 0 1.601989 -1.037479 -0.551928 15 1 0 0.754960 -1.212872 -1.183712 16 1 0 2.413653 -1.735223 -0.633871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2658577 2.6539122 2.1838675 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 224.2647435497 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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.003493 0.007089 -0.006011 Ang= -1.14 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=4723823. 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) = -231.687494631 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000445108 -0.000341233 -0.000236296 2 1 -0.000091709 0.000179165 -0.000912921 3 1 -0.000346278 0.000042806 0.000541245 4 6 0.000726470 0.000684286 0.000135306 5 1 0.000309740 -0.000081419 -0.000879225 6 6 -0.000165366 0.000288062 -0.000297673 7 1 -0.000071862 -0.000292199 -0.000059409 8 1 -0.000299900 0.000208801 0.000830743 9 6 -0.000096530 0.000780002 -0.000268917 10 1 -0.000052986 0.000088397 0.000399757 11 1 0.000567583 -0.000525705 0.000148724 12 6 -0.001232361 -0.000382181 0.000384872 13 1 0.000251038 -0.000085676 -0.000228164 14 6 0.001433523 -0.000109152 -0.000302888 15 1 -0.000462106 -0.000603447 0.000707441 16 1 -0.000024149 0.000149492 0.000037406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433523 RMS 0.000486124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002321320 RMS 0.000772737 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= -8.77D-04 DEPred=-8.44D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 7.1352D-01 1.1081D+00 Trust test= 1.04D+00 RLast= 3.69D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00499 0.01396 0.01676 0.02061 Eigenvalues --- 0.03198 0.03211 0.03356 0.03601 0.04063 Eigenvalues --- 0.04718 0.05315 0.05389 0.09791 0.09906 Eigenvalues --- 0.13095 0.14118 0.15925 0.15990 0.16000 Eigenvalues --- 0.16026 0.16053 0.16250 0.21974 0.22103 Eigenvalues --- 0.23394 0.27939 0.30066 0.31142 0.34607 Eigenvalues --- 0.35066 0.35105 0.35282 0.35877 0.36344 Eigenvalues --- 0.36378 0.36779 0.36839 0.37306 0.39771 Eigenvalues --- 0.62965 0.63106 RFO step: Lambda=-2.92673215D-04 EMin= 3.84208411D-03 Quartic linear search produced a step of 0.18319. Iteration 1 RMS(Cart)= 0.03566476 RMS(Int)= 0.00063739 Iteration 2 RMS(Cart)= 0.00089407 RMS(Int)= 0.00001166 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02641 -0.00040 -0.00025 -0.00071 -0.00096 2.02544 R2 2.02853 0.00008 -0.00017 0.00026 0.00009 2.02862 R3 2.48772 -0.00045 0.00011 -0.00084 -0.00073 2.48698 R4 2.03510 0.00006 -0.00023 0.00025 0.00002 2.03512 R5 2.86374 0.00063 0.00032 0.00105 0.00137 2.86511 R6 2.05247 0.00016 -0.00002 0.00046 0.00044 2.05291 R7 2.05765 -0.00083 -0.00024 -0.00260 -0.00284 2.05481 R8 2.91013 0.00057 0.00008 0.00039 0.00047 2.91060 R9 2.05435 -0.00013 -0.00010 -0.00024 -0.00034 2.05401 R10 2.05419 -0.00015 -0.00001 -0.00058 -0.00059 2.05361 R11 2.86432 0.00026 0.00028 -0.00143 -0.00114 2.86318 R12 2.03473 0.00015 -0.00024 0.00054 0.00030 2.03503 R13 2.48824 -0.00061 0.00027 -0.00134 -0.00107 2.48716 R14 2.02419 0.00018 0.00000 0.00155 0.00155 2.02574 R15 2.02858 0.00007 -0.00026 0.00025 -0.00001 2.02858 A1 2.02965 -0.00017 -0.00049 -0.00083 -0.00132 2.02833 A2 2.13686 0.00048 0.00024 0.00258 0.00281 2.13966 A3 2.11652 -0.00031 0.00033 -0.00181 -0.00149 2.11503 A4 2.07740 -0.00102 0.00073 -0.00353 -0.00283 2.07457 A5 2.21209 0.00212 -0.00078 0.00737 0.00656 2.21865 A6 1.99353 -0.00110 0.00024 -0.00391 -0.00370 1.98984 A7 1.90658 -0.00026 -0.00325 0.00081 -0.00244 1.90414 A8 1.87195 -0.00106 0.00411 -0.00214 0.00198 1.87393 A9 2.02830 0.00218 -0.00250 0.00638 0.00387 2.03217 A10 1.85657 0.00008 0.00050 -0.00473 -0.00422 1.85235 A11 1.90705 -0.00069 0.00184 -0.00018 0.00162 1.90868 A12 1.88556 -0.00041 -0.00036 -0.00120 -0.00155 1.88401 A13 1.88559 -0.00019 -0.00086 0.00065 -0.00021 1.88537 A14 1.90571 -0.00053 0.00208 0.00373 0.00580 1.91151 A15 2.02561 0.00217 -0.00026 0.00341 0.00314 2.02874 A16 1.85282 0.00010 -0.00020 -0.00290 -0.00310 1.84972 A17 1.87998 -0.00144 0.00304 -0.00736 -0.00431 1.87566 A18 1.90630 -0.00027 -0.00375 0.00170 -0.00206 1.90423 A19 1.99622 -0.00148 0.00007 -0.00467 -0.00461 1.99161 A20 2.21074 0.00232 -0.00093 0.00492 0.00398 2.21472 A21 2.07612 -0.00085 0.00094 -0.00028 0.00065 2.07677 A22 2.13384 0.00077 0.00042 0.00332 0.00372 2.13756 A23 2.11548 -0.00033 0.00009 -0.00093 -0.00086 2.11462 A24 2.03359 -0.00043 -0.00056 -0.00209 -0.00267 2.03092 D1 3.10306 0.00080 -0.00332 0.01920 0.01588 3.11894 D2 -0.05946 0.00054 0.00306 0.01520 0.01827 -0.04119 D3 -0.01827 0.00068 -0.00674 0.02270 0.01596 -0.00231 D4 3.10240 0.00042 -0.00035 0.01870 0.01835 3.12075 D5 2.16907 0.00056 -0.01335 -0.01894 -0.03227 2.13680 D6 -2.10872 -0.00004 -0.01218 -0.02522 -0.03740 -2.14612 D7 0.00224 0.00006 -0.01114 -0.02420 -0.03535 -0.03311 D8 -0.99259 0.00031 -0.00721 -0.02278 -0.02997 -1.02256 D9 1.01281 -0.00029 -0.00605 -0.02905 -0.03511 0.97770 D10 3.12377 -0.00019 -0.00500 -0.02803 -0.03305 3.09071 D11 -2.84761 0.00055 0.01467 -0.00673 0.00793 -2.83968 D12 -0.83982 0.00029 0.01506 -0.00786 0.00719 -0.83263 D13 1.32325 0.00112 0.01155 0.00005 0.01160 1.33485 D14 1.26898 -0.00017 0.01943 -0.01250 0.00693 1.27591 D15 -3.00640 -0.00043 0.01982 -0.01363 0.00619 -3.00022 D16 -0.84334 0.00039 0.01631 -0.00572 0.01060 -0.83274 D17 -0.74394 0.00032 0.01807 -0.00616 0.01191 -0.73203 D18 1.26386 0.00006 0.01847 -0.00729 0.01117 1.27503 D19 -2.85626 0.00089 0.01495 0.00062 0.01557 -2.84068 D20 2.98988 0.00017 0.01710 0.04144 0.05854 3.04842 D21 -0.13627 0.00036 0.01355 0.04370 0.05725 -0.07901 D22 0.87456 0.00008 0.01608 0.04394 0.06002 0.93458 D23 -2.25158 0.00027 0.01253 0.04621 0.05874 -2.19284 D24 -1.13054 0.00087 0.01658 0.05040 0.06699 -1.06355 D25 2.02650 0.00106 0.01303 0.05267 0.06570 2.09220 D26 -0.04770 0.00061 -0.00154 0.01722 0.01569 -0.03202 D27 3.12023 0.00001 0.00090 0.00272 0.00362 3.12385 D28 3.10997 0.00082 -0.00522 0.01961 0.01439 3.12436 D29 -0.00528 0.00021 -0.00278 0.00510 0.00232 -0.00296 Item Value Threshold Converged? Maximum Force 0.002321 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.159364 0.001800 NO RMS Displacement 0.035856 0.001200 NO Predicted change in Energy=-1.684498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398379 1.486471 -0.245765 2 1 0 -0.452326 1.744010 0.187190 3 1 0 -2.016532 2.307065 -0.557079 4 6 0 -1.803455 0.240971 -0.374782 5 1 0 -2.774851 0.051564 -0.799417 6 6 0 -1.036105 -1.013584 -0.006036 7 1 0 -1.617824 -1.588914 0.708642 8 1 0 -0.966157 -1.626304 -0.901598 9 6 0 0.388828 -0.809615 0.541912 10 1 0 0.915944 -1.757407 0.469307 11 1 0 0.928557 -0.117250 -0.098625 12 6 0 0.493172 -0.340090 1.978670 13 1 0 1.501241 -0.295708 2.354866 14 6 0 -0.500493 -0.010891 2.776487 15 1 0 -1.523335 -0.020044 2.455804 16 1 0 -0.321225 0.296044 3.789406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071817 0.000000 3 H 1.073500 1.821457 0.000000 4 C 1.316055 2.097733 2.085037 0.000000 5 H 2.064017 3.038402 2.391874 1.076941 0.000000 6 C 2.537517 2.825325 3.505938 1.516149 2.187975 7 H 3.227545 3.569128 4.115783 2.134654 2.510801 8 H 3.210343 3.578895 4.085752 2.113130 2.469221 9 C 3.014393 2.711894 4.087449 2.598108 3.542551 10 H 4.048478 3.769837 5.115938 3.478668 4.301629 11 H 2.829877 2.335126 3.842009 2.769200 3.772908 12 C 3.444185 2.906345 4.442530 3.339291 4.307103 13 H 4.283368 3.560294 5.256289 4.319724 5.324947 14 C 3.490315 3.128331 4.334046 3.419303 4.238360 15 H 3.095752 3.066848 3.838768 2.856364 3.488250 16 H 4.342808 3.884553 5.080374 4.420463 5.209352 6 7 8 9 10 6 C 0.000000 7 H 1.086354 0.000000 8 H 1.087359 1.737510 0.000000 9 C 1.540223 2.159111 2.141656 0.000000 10 H 2.142363 2.550618 2.332140 1.086937 0.000000 11 H 2.161454 3.049841 2.551852 1.086722 1.735748 12 C 2.594483 2.762035 3.475620 1.515129 2.113221 13 H 3.539396 3.756460 4.296870 2.188233 2.456516 14 C 3.005779 2.831000 4.044095 2.534201 3.221753 15 H 2.699106 2.350076 3.763332 2.818293 3.593701 16 H 4.078180 3.837360 5.110467 3.503266 4.095157 11 12 13 14 15 11 H 0.000000 12 C 2.134098 0.000000 13 H 2.525754 1.076892 0.000000 14 C 3.212439 1.316151 2.065387 0.000000 15 H 3.542080 2.096756 3.038789 1.071973 0.000000 16 H 4.104820 2.084867 2.393629 1.073476 1.823039 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 -1.660750 -0.989684 0.576384 2 1 0 -0.876488 -1.124421 1.294416 3 1 0 -2.474759 -1.687729 0.626643 4 6 0 -1.631594 -0.041449 -0.335758 5 1 0 -2.442309 0.026201 -1.041426 6 6 0 -0.568518 1.024863 -0.513397 7 1 0 -0.158163 0.954021 -1.516769 8 1 0 -1.064981 1.990653 -0.457517 9 6 0 0.582357 1.022939 0.510209 10 1 0 1.079428 1.988212 0.459204 11 1 0 0.174683 0.949045 1.514851 12 6 0 1.641641 -0.044433 0.325140 13 1 0 2.474984 0.040803 1.001874 14 6 0 1.638142 -1.015446 -0.563328 15 1 0 0.830669 -1.161527 -1.253091 16 1 0 2.449272 -1.716000 -0.623683 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2908800 2.6090827 2.1653000 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 223.8312832704 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003854 0.003229 -0.001340 Ang= -0.60 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=4723765. 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) = -231.687687576 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000181433 -0.000234470 0.000051051 2 1 0.000198353 -0.000064387 -0.000072368 3 1 -0.000067420 0.000002242 -0.000082800 4 6 0.000519618 -0.000183250 0.000216070 5 1 -0.000061189 -0.000103050 -0.000168962 6 6 0.000196176 0.000847637 -0.000283287 7 1 0.000059679 -0.000164444 0.000013440 8 1 -0.000221407 -0.000019644 -0.000175611 9 6 -0.000232083 0.000347539 0.000303145 10 1 0.000025404 -0.000374554 0.000155748 11 1 -0.000180629 -0.000078023 -0.000164122 12 6 -0.000656293 0.000223503 -0.000198736 13 1 0.000096889 0.000148550 0.000027683 14 6 0.000471860 -0.000565453 0.000106019 15 1 0.000113865 0.000170493 0.000192076 16 1 -0.000081390 0.000047310 0.000080652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847637 RMS 0.000257786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995892 RMS 0.000262770 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 5 6 7 DE= -1.93D-04 DEPred=-1.68D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.2000D+00 5.3965D-01 Trust test= 1.15D+00 RLast= 1.80D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00354 0.00455 0.01419 0.01679 0.02055 Eigenvalues --- 0.03195 0.03209 0.03396 0.03585 0.04039 Eigenvalues --- 0.04772 0.05312 0.05394 0.09937 0.09962 Eigenvalues --- 0.13125 0.14419 0.15909 0.15955 0.16012 Eigenvalues --- 0.16040 0.16075 0.16178 0.21557 0.22011 Eigenvalues --- 0.23947 0.27687 0.29176 0.31370 0.34522 Eigenvalues --- 0.35096 0.35155 0.35435 0.35709 0.36355 Eigenvalues --- 0.36382 0.36779 0.36840 0.37429 0.38769 Eigenvalues --- 0.62965 0.63079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.07282195D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20551 -0.20551 Iteration 1 RMS(Cart)= 0.01635624 RMS(Int)= 0.00016874 Iteration 2 RMS(Cart)= 0.00024755 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02544 0.00013 -0.00020 0.00052 0.00032 2.02576 R2 2.02862 0.00006 0.00002 0.00016 0.00017 2.02880 R3 2.48698 -0.00031 -0.00015 -0.00052 -0.00067 2.48631 R4 2.03512 0.00014 0.00000 0.00044 0.00044 2.03557 R5 2.86511 -0.00067 0.00028 -0.00317 -0.00288 2.86222 R6 2.05291 0.00006 0.00009 0.00015 0.00024 2.05315 R7 2.05481 0.00014 -0.00058 0.00068 0.00009 2.05490 R8 2.91060 -0.00024 0.00010 -0.00169 -0.00160 2.90900 R9 2.05401 0.00033 -0.00007 0.00118 0.00111 2.05513 R10 2.05361 -0.00004 -0.00012 -0.00015 -0.00027 2.05333 R11 2.86318 0.00020 -0.00024 0.00005 -0.00019 2.86299 R12 2.03503 0.00011 0.00006 0.00032 0.00038 2.03541 R13 2.48716 -0.00024 -0.00022 -0.00036 -0.00058 2.48659 R14 2.02574 -0.00017 0.00032 -0.00026 0.00006 2.02579 R15 2.02858 0.00008 0.00000 0.00017 0.00017 2.02875 A1 2.02833 0.00011 -0.00027 0.00096 0.00068 2.02901 A2 2.13966 -0.00008 0.00058 -0.00090 -0.00033 2.13934 A3 2.11503 -0.00003 -0.00031 0.00005 -0.00026 2.11477 A4 2.07457 0.00008 -0.00058 0.00148 0.00089 2.07546 A5 2.21865 0.00000 0.00135 -0.00169 -0.00034 2.21831 A6 1.98984 -0.00008 -0.00076 0.00016 -0.00060 1.98923 A7 1.90414 0.00019 -0.00050 0.00109 0.00059 1.90473 A8 1.87393 -0.00028 0.00041 -0.00050 -0.00010 1.87383 A9 2.03217 0.00004 0.00079 -0.00249 -0.00170 2.03047 A10 1.85235 -0.00005 -0.00087 -0.00043 -0.00129 1.85106 A11 1.90868 -0.00014 0.00033 0.00041 0.00074 1.90941 A12 1.88401 0.00023 -0.00032 0.00207 0.00175 1.88576 A13 1.88537 -0.00014 -0.00004 -0.00056 -0.00060 1.88478 A14 1.91151 -0.00060 0.00119 -0.00301 -0.00182 1.90969 A15 2.02874 0.00095 0.00064 0.00222 0.00287 2.03161 A16 1.84972 0.00021 -0.00064 0.00109 0.00045 1.85017 A17 1.87566 -0.00047 -0.00089 -0.00014 -0.00103 1.87463 A18 1.90423 -0.00001 -0.00042 0.00040 -0.00003 1.90420 A19 1.99161 -0.00046 -0.00095 -0.00121 -0.00216 1.98945 A20 2.21472 0.00100 0.00082 0.00288 0.00370 2.21842 A21 2.07677 -0.00054 0.00013 -0.00172 -0.00159 2.07519 A22 2.13756 0.00020 0.00076 0.00074 0.00150 2.13906 A23 2.11462 0.00000 -0.00018 0.00033 0.00015 2.11477 A24 2.03092 -0.00020 -0.00055 -0.00114 -0.00170 2.02923 D1 3.11894 0.00018 0.00326 0.00512 0.00838 3.12732 D2 -0.04119 0.00008 0.00375 0.00124 0.00499 -0.03620 D3 -0.00231 0.00001 0.00328 -0.00193 0.00135 -0.00096 D4 3.12075 -0.00009 0.00377 -0.00582 -0.00205 3.11870 D5 2.13680 0.00012 -0.00663 0.00372 -0.00291 2.13389 D6 -2.14612 0.00001 -0.00769 0.00351 -0.00418 -2.15030 D7 -0.03311 0.00012 -0.00726 0.00415 -0.00311 -0.03622 D8 -1.02256 0.00002 -0.00616 0.00001 -0.00615 -1.02871 D9 0.97770 -0.00009 -0.00721 -0.00020 -0.00742 0.97029 D10 3.09071 0.00002 -0.00679 0.00044 -0.00635 3.08436 D11 -2.83968 0.00019 0.00163 -0.00552 -0.00389 -2.84357 D12 -0.83263 0.00004 0.00148 -0.00611 -0.00463 -0.83726 D13 1.33485 0.00026 0.00238 -0.00640 -0.00401 1.33084 D14 1.27591 0.00002 0.00142 -0.00543 -0.00401 1.27190 D15 -3.00022 -0.00013 0.00127 -0.00603 -0.00475 -3.00497 D16 -0.83274 0.00009 0.00218 -0.00631 -0.00413 -0.83687 D17 -0.73203 0.00002 0.00245 -0.00626 -0.00381 -0.73584 D18 1.27503 -0.00012 0.00230 -0.00685 -0.00455 1.27047 D19 -2.84068 0.00010 0.00320 -0.00714 -0.00393 -2.84462 D20 3.04842 0.00015 0.01203 0.01887 0.03090 3.07932 D21 -0.07901 0.00026 0.01177 0.02307 0.03484 -0.04417 D22 0.93458 0.00006 0.01234 0.01822 0.03056 0.96515 D23 -2.19284 0.00017 0.01207 0.02243 0.03450 -2.15834 D24 -1.06355 0.00007 0.01377 0.01683 0.03059 -1.03296 D25 2.09220 0.00017 0.01350 0.02103 0.03453 2.12673 D26 -0.03202 -0.00015 0.00322 -0.00856 -0.00534 -0.03735 D27 3.12385 -0.00004 0.00074 -0.00213 -0.00139 3.12247 D28 3.12436 -0.00005 0.00296 -0.00418 -0.00123 3.12313 D29 -0.00296 0.00006 0.00048 0.00225 0.00272 -0.00023 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.071843 0.001800 NO RMS Displacement 0.016388 0.001200 NO Predicted change in Energy=-2.246788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393019 1.487708 -0.249736 2 1 0 -0.445991 1.742190 0.183315 3 1 0 -2.006717 2.309756 -0.566300 4 6 0 -1.801219 0.243689 -0.379546 5 1 0 -2.770028 0.055797 -0.811300 6 6 0 -1.039755 -1.011358 -0.006565 7 1 0 -1.624552 -1.583459 0.708384 8 1 0 -0.971259 -1.627019 -0.900280 9 6 0 0.383791 -0.808539 0.543040 10 1 0 0.907669 -1.759329 0.477749 11 1 0 0.925890 -0.122804 -0.102366 12 6 0 0.490679 -0.329618 1.976400 13 1 0 1.502013 -0.258968 2.340194 14 6 0 -0.499613 -0.024396 2.787333 15 1 0 -1.526643 -0.058062 2.481941 16 1 0 -0.314188 0.290728 3.796719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071987 0.000000 3 H 1.073593 1.822065 0.000000 4 C 1.315698 2.097370 2.084644 0.000000 5 H 2.064432 3.038804 2.392279 1.077175 0.000000 6 C 2.535599 2.823232 3.504015 1.514623 2.186381 7 H 3.225472 3.567162 4.114364 2.133839 2.511715 8 H 3.209769 3.577940 4.084350 2.111764 2.464825 9 C 3.009701 2.706318 4.082760 2.594728 3.539476 10 H 4.045448 3.765597 5.112840 3.476364 4.299045 11 H 2.827155 2.332782 3.838329 2.765550 3.767532 12 C 3.436084 2.895668 4.434931 3.336459 4.307207 13 H 4.259087 3.528665 5.230415 4.308246 5.318019 14 C 3.508336 3.147159 4.355052 3.434409 4.255746 15 H 3.141547 3.113261 3.889577 2.890424 3.521989 16 H 4.355507 3.896255 5.096771 4.433358 5.226871 6 7 8 9 10 6 C 0.000000 7 H 1.086480 0.000000 8 H 1.087408 1.736804 0.000000 9 C 1.539378 2.159000 2.142251 0.000000 10 H 2.141607 2.548778 2.333846 1.087526 0.000000 11 H 2.159274 3.048865 2.549216 1.086578 1.736398 12 C 2.595987 2.766620 3.477902 1.515029 2.112796 13 H 3.540332 3.767292 4.299919 2.186827 2.464351 14 C 3.011928 2.831642 4.048375 2.536165 3.213193 15 H 2.708966 2.341352 3.769549 2.823528 3.582872 16 H 4.084954 3.842844 5.115789 3.504567 4.087937 11 12 13 14 15 11 H 0.000000 12 C 2.133881 0.000000 13 H 2.513276 1.077094 0.000000 14 C 3.223677 1.315846 2.064331 0.000000 15 H 3.563390 2.097356 3.038620 1.072002 0.000000 16 H 4.112379 2.084755 2.392116 1.073567 1.822181 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 -1.658248 -0.997393 0.572120 2 1 0 -0.874703 -1.128169 1.291919 3 1 0 -2.471003 -1.697032 0.622485 4 6 0 -1.633098 -0.047217 -0.337603 5 1 0 -2.446020 0.022110 -1.040923 6 6 0 -0.574527 1.021746 -0.513185 7 1 0 -0.162175 0.953256 -1.516038 8 1 0 -1.074688 1.985769 -0.458811 9 6 0 0.573152 1.021425 0.512738 10 1 0 1.070324 1.987261 0.460841 11 1 0 0.161144 0.950015 1.515634 12 6 0 1.634711 -0.044911 0.335732 13 1 0 2.449461 0.027756 1.036470 14 6 0 1.658717 -0.998407 -0.570756 15 1 0 0.871506 -1.134874 -1.285504 16 1 0 2.471915 -1.697547 -0.620347 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2983207 2.5981507 2.1647330 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 223.7890333874 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002079 0.001540 -0.002717 Ang= -0.43 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=4723737. 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) = -231.687711220 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.000111340 0.000218047 -0.000352231 2 1 -0.000133807 -0.000000511 0.000185279 3 1 -0.000001836 -0.000003331 0.000049934 4 6 -0.000129354 -0.000181854 -0.000164357 5 1 -0.000070278 0.000104941 0.000159588 6 6 0.000049698 0.000276399 0.000165525 7 1 0.000034846 -0.000113653 -0.000001900 8 1 0.000038164 -0.000034939 -0.000105227 9 6 0.000091112 -0.000107038 0.000070035 10 1 0.000033400 -0.000030619 0.000169719 11 1 -0.000023922 -0.000077827 -0.000078853 12 6 -0.000058704 -0.000063774 -0.000149479 13 1 0.000019912 0.000082034 0.000011551 14 6 0.000006743 -0.000023292 0.000003156 15 1 0.000048231 0.000037389 0.000008970 16 1 -0.000015546 -0.000081973 0.000028290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352231 RMS 0.000112619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380923 RMS 0.000093546 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.36D-05 DEPred=-2.25D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 1.2000D+00 2.5014D-01 Trust test= 1.05D+00 RLast= 8.34D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00263 0.00473 0.01391 0.01677 0.02068 Eigenvalues --- 0.03193 0.03258 0.03481 0.03586 0.04453 Eigenvalues --- 0.04780 0.05311 0.05403 0.09957 0.09993 Eigenvalues --- 0.13111 0.14261 0.15902 0.15939 0.16023 Eigenvalues --- 0.16036 0.16084 0.16345 0.21748 0.22063 Eigenvalues --- 0.25012 0.27034 0.28785 0.32364 0.34391 Eigenvalues --- 0.35092 0.35168 0.35483 0.35611 0.36370 Eigenvalues --- 0.36374 0.36783 0.36839 0.37468 0.38231 Eigenvalues --- 0.62980 0.63363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.61182524D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96994 0.09737 -0.06731 Iteration 1 RMS(Cart)= 0.00494406 RMS(Int)= 0.00001500 Iteration 2 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02576 -0.00004 -0.00007 -0.00002 -0.00009 2.02567 R2 2.02880 -0.00002 0.00000 -0.00003 -0.00003 2.02877 R3 2.48631 0.00018 -0.00003 0.00019 0.00016 2.48647 R4 2.03557 -0.00002 -0.00001 0.00003 0.00002 2.03558 R5 2.86222 0.00026 0.00018 0.00005 0.00023 2.86245 R6 2.05315 0.00004 0.00002 0.00012 0.00014 2.05329 R7 2.05490 0.00011 -0.00019 0.00045 0.00026 2.05516 R8 2.90900 0.00008 0.00008 -0.00016 -0.00008 2.90892 R9 2.05513 0.00003 -0.00006 0.00030 0.00024 2.05537 R10 2.05333 -0.00001 -0.00003 -0.00006 -0.00010 2.05324 R11 2.86299 -0.00011 -0.00007 -0.00051 -0.00058 2.86241 R12 2.03541 0.00003 0.00001 0.00013 0.00014 2.03555 R13 2.48659 -0.00002 -0.00005 -0.00007 -0.00012 2.48647 R14 2.02579 -0.00005 0.00010 -0.00008 0.00002 2.02581 R15 2.02875 0.00000 -0.00001 0.00001 0.00000 2.02875 A1 2.02901 -0.00001 -0.00011 0.00012 0.00001 2.02902 A2 2.13934 -0.00001 0.00020 -0.00028 -0.00009 2.13925 A3 2.11477 0.00001 -0.00009 0.00011 0.00001 2.11478 A4 2.07546 -0.00017 -0.00022 -0.00042 -0.00064 2.07482 A5 2.21831 0.00015 0.00045 0.00008 0.00053 2.21884 A6 1.98923 0.00003 -0.00023 0.00037 0.00014 1.98938 A7 1.90473 -0.00005 -0.00018 0.00059 0.00040 1.90514 A8 1.87383 -0.00012 0.00014 -0.00038 -0.00024 1.87359 A9 2.03047 0.00038 0.00031 0.00087 0.00118 2.03165 A10 1.85106 0.00004 -0.00025 -0.00057 -0.00081 1.85025 A11 1.90941 -0.00015 0.00009 -0.00006 0.00002 1.90944 A12 1.88576 -0.00012 -0.00016 -0.00060 -0.00076 1.88500 A13 1.88478 0.00011 0.00000 0.00030 0.00030 1.88507 A14 1.90969 -0.00010 0.00045 -0.00041 0.00003 1.90972 A15 2.03161 0.00002 0.00012 -0.00015 -0.00003 2.03158 A16 1.85017 0.00001 -0.00022 0.00030 0.00008 1.85025 A17 1.87463 -0.00015 -0.00026 -0.00100 -0.00126 1.87337 A18 1.90420 0.00010 -0.00014 0.00100 0.00086 1.90506 A19 1.98945 0.00001 -0.00025 0.00002 -0.00023 1.98922 A20 2.21842 0.00004 0.00016 0.00025 0.00041 2.21882 A21 2.07519 -0.00005 0.00009 -0.00030 -0.00021 2.07498 A22 2.13906 0.00000 0.00021 0.00006 0.00027 2.13933 A23 2.11477 0.00001 -0.00006 0.00014 0.00008 2.11485 A24 2.02923 -0.00001 -0.00013 -0.00020 -0.00033 2.02890 D1 3.12732 -0.00022 0.00082 -0.00568 -0.00486 3.12246 D2 -0.03620 -0.00017 0.00108 -0.00383 -0.00275 -0.03895 D3 -0.00096 0.00001 0.00103 -0.00112 -0.00008 -0.00104 D4 3.11870 0.00007 0.00130 0.00074 0.00204 3.12074 D5 2.13389 0.00002 -0.00208 0.00413 0.00205 2.13594 D6 -2.15030 -0.00003 -0.00239 0.00356 0.00117 -2.14913 D7 -0.03622 -0.00002 -0.00229 0.00307 0.00078 -0.03544 D8 -1.02871 0.00007 -0.00183 0.00590 0.00407 -1.02464 D9 0.97029 0.00002 -0.00214 0.00533 0.00319 0.97348 D10 3.08436 0.00003 -0.00203 0.00483 0.00280 3.08716 D11 -2.84357 -0.00002 0.00065 -0.00542 -0.00477 -2.84833 D12 -0.83726 0.00000 0.00062 -0.00512 -0.00450 -0.84175 D13 1.33084 0.00007 0.00090 -0.00423 -0.00333 1.32751 D14 1.27190 -0.00011 0.00059 -0.00682 -0.00623 1.26567 D15 -3.00497 -0.00009 0.00056 -0.00652 -0.00596 -3.01093 D16 -0.83687 -0.00002 0.00084 -0.00563 -0.00480 -0.84167 D17 -0.73584 -0.00002 0.00092 -0.00579 -0.00488 -0.74071 D18 1.27047 0.00000 0.00089 -0.00549 -0.00461 1.26587 D19 -2.84462 0.00007 0.00117 -0.00461 -0.00344 -2.84806 D20 3.07932 0.00005 0.00301 0.00745 0.01046 3.08978 D21 -0.04417 0.00007 0.00281 0.00967 0.01248 -0.03170 D22 0.96515 0.00000 0.00312 0.00794 0.01106 0.97621 D23 -2.15834 0.00003 0.00292 0.01016 0.01308 -2.14526 D24 -1.03296 0.00001 0.00359 0.00761 0.01120 -1.02176 D25 2.12673 0.00004 0.00338 0.00984 0.01322 2.13995 D26 -0.03735 -0.00004 0.00122 -0.00311 -0.00190 -0.03925 D27 3.12247 -0.00009 0.00029 -0.00341 -0.00313 3.11934 D28 3.12313 -0.00002 0.00101 -0.00080 0.00021 3.12334 D29 -0.00023 -0.00006 0.00007 -0.00110 -0.00102 -0.00126 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.021769 0.001800 NO RMS Displacement 0.004945 0.001200 NO Predicted change in Energy=-4.038991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391941 1.489433 -0.252527 2 1 0 -0.445807 1.744171 0.182200 3 1 0 -2.006216 2.311356 -0.568245 4 6 0 -1.800592 0.245302 -0.380695 5 1 0 -2.770499 0.057938 -0.810229 6 6 0 -1.039985 -1.010068 -0.006569 7 1 0 -1.625717 -1.582335 0.707593 8 1 0 -0.971277 -1.626057 -0.900210 9 6 0 0.383605 -0.809563 0.543650 10 1 0 0.904638 -1.762396 0.483448 11 1 0 0.928652 -0.128486 -0.104115 12 6 0 0.490517 -0.326336 1.975238 13 1 0 1.502345 -0.247745 2.336234 14 6 0 -0.499608 -0.027882 2.788786 15 1 0 -1.527348 -0.069581 2.486749 16 1 0 -0.313712 0.288567 3.797673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071937 0.000000 3 H 1.073578 1.822017 0.000000 4 C 1.315783 2.097356 2.084715 0.000000 5 H 2.064130 3.038501 2.391773 1.077183 0.000000 6 C 2.536114 2.823918 3.504418 1.514743 2.186592 7 H 3.226800 3.568454 4.115018 2.134293 2.510937 8 H 3.209787 3.578570 4.084669 2.111786 2.465995 9 C 3.011950 2.709267 4.085057 2.595740 3.540327 10 H 4.048497 3.769677 5.116111 3.477910 4.300447 11 H 2.832815 2.340504 3.844698 2.768571 3.770553 12 C 3.435637 2.894596 4.434005 3.335621 4.305893 13 H 4.253982 3.521773 5.224462 4.305136 5.315155 14 C 3.513984 3.152357 4.360225 3.436975 4.256432 15 H 3.154757 3.125760 3.902713 2.897594 3.525869 16 H 4.359905 3.899727 5.100734 4.435250 5.227021 6 7 8 9 10 6 C 0.000000 7 H 1.086554 0.000000 8 H 1.087546 1.736442 0.000000 9 C 1.539334 2.159034 2.141751 0.000000 10 H 2.141885 2.546637 2.334985 1.087654 0.000000 11 H 2.159221 3.049155 2.546805 1.086527 1.736510 12 C 2.595666 2.768194 3.477688 1.514722 2.111682 13 H 3.540241 3.770726 4.300363 2.186454 2.466625 14 C 3.011762 2.831221 4.047879 2.536085 3.208587 15 H 2.708999 2.337413 3.768730 2.823995 3.576786 16 H 4.084873 3.843205 5.115494 3.504398 4.083493 11 12 13 14 15 11 H 0.000000 12 C 2.134201 0.000000 13 H 2.509711 1.077169 0.000000 14 C 3.227836 1.315782 2.064209 0.000000 15 H 3.570432 2.097461 3.038657 1.072014 0.000000 16 H 4.115987 2.084744 2.391965 1.073569 1.822005 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 -1.660876 -0.997168 0.571759 2 1 0 -0.877346 -1.130062 1.291112 3 1 0 -2.473428 -1.697182 0.619812 4 6 0 -1.633475 -0.047036 -0.338067 5 1 0 -2.444608 0.021226 -1.043564 6 6 0 -0.573965 1.021307 -0.512796 7 1 0 -0.161640 0.953878 -1.515812 8 1 0 -1.073725 1.985675 -0.458112 9 6 0 0.573781 1.021419 0.512986 10 1 0 1.074285 1.985473 0.457424 11 1 0 0.161715 0.955044 1.516149 12 6 0 1.632711 -0.047587 0.338986 13 1 0 2.442544 0.019362 1.046079 14 6 0 1.661560 -0.996010 -0.572577 15 1 0 0.879622 -1.127017 -1.294120 16 1 0 2.474156 -1.695953 -0.620712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2982091 2.5947957 2.1640258 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 223.7544914486 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000442 0.000393 0.000082 Ang= -0.07 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=4723737. 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) = -231.687715224 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.000011372 0.000055342 0.000007121 2 1 0.000008862 -0.000009381 0.000021656 3 1 0.000028550 -0.000008203 -0.000041926 4 6 -0.000118809 -0.000058455 0.000042929 5 1 0.000008476 0.000019004 0.000026323 6 6 0.000037701 -0.000000829 -0.000030168 7 1 0.000019210 -0.000006247 -0.000009941 8 1 0.000013961 0.000012446 -0.000070373 9 6 0.000010875 -0.000044318 0.000019673 10 1 -0.000031621 -0.000007005 0.000033235 11 1 -0.000037699 -0.000005660 -0.000037677 12 6 0.000106876 0.000005436 -0.000011130 13 1 -0.000022196 0.000051023 0.000020677 14 6 -0.000085949 -0.000037865 0.000053450 15 1 0.000046772 0.000043472 -0.000021916 16 1 0.000003619 -0.000008760 -0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118809 RMS 0.000039287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074468 RMS 0.000027757 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.00D-06 DEPred=-4.04D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 1.2000D+00 1.0238D-01 Trust test= 9.91D-01 RLast= 3.41D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00469 0.01407 0.01751 0.02072 Eigenvalues --- 0.03192 0.03267 0.03573 0.03608 0.04515 Eigenvalues --- 0.04782 0.05293 0.05466 0.09958 0.10058 Eigenvalues --- 0.13073 0.14146 0.15916 0.15991 0.16027 Eigenvalues --- 0.16040 0.16101 0.16250 0.22006 0.22132 Eigenvalues --- 0.25363 0.27686 0.29169 0.32620 0.34684 Eigenvalues --- 0.35071 0.35165 0.35606 0.35745 0.36368 Eigenvalues --- 0.36388 0.36784 0.36847 0.37473 0.38353 Eigenvalues --- 0.63069 0.63362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.78566583D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22838 -0.13629 -0.14822 0.05612 Iteration 1 RMS(Cart)= 0.00255797 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02567 0.00001 0.00006 -0.00004 0.00002 2.02569 R2 2.02877 -0.00001 0.00000 -0.00004 -0.00004 2.02873 R3 2.48647 0.00005 0.00002 0.00010 0.00012 2.48659 R4 2.03558 -0.00002 0.00004 -0.00010 -0.00006 2.03552 R5 2.86245 0.00002 -0.00029 0.00036 0.00007 2.86252 R6 2.05329 -0.00001 0.00003 -0.00006 -0.00003 2.05325 R7 2.05516 0.00005 0.00023 -0.00001 0.00022 2.05539 R8 2.90892 0.00001 -0.00019 0.00018 -0.00002 2.90890 R9 2.05537 -0.00001 0.00018 -0.00015 0.00002 2.05539 R10 2.05324 0.00000 -0.00001 -0.00002 -0.00003 2.05321 R11 2.86241 0.00006 -0.00009 0.00015 0.00006 2.86247 R12 2.03555 -0.00001 0.00005 -0.00004 0.00001 2.03556 R13 2.48647 0.00004 -0.00002 0.00008 0.00006 2.48653 R14 2.02581 -0.00004 -0.00008 -0.00003 -0.00011 2.02571 R15 2.02875 0.00000 0.00002 -0.00003 -0.00001 2.02874 A1 2.02902 0.00001 0.00014 -0.00007 0.00007 2.02909 A2 2.13925 -0.00002 -0.00021 0.00005 -0.00016 2.13910 A3 2.11478 0.00001 0.00006 0.00003 0.00009 2.11488 A4 2.07482 0.00002 0.00010 -0.00014 -0.00005 2.07478 A5 2.21884 -0.00007 -0.00028 0.00001 -0.00027 2.21857 A6 1.98938 0.00005 0.00018 0.00010 0.00028 1.98966 A7 1.90514 0.00001 0.00028 0.00000 0.00028 1.90542 A8 1.87359 0.00000 -0.00018 -0.00010 -0.00028 1.87331 A9 2.03165 -0.00002 -0.00010 0.00020 0.00009 2.03174 A10 1.85025 0.00001 -0.00007 0.00012 0.00005 1.85030 A11 1.90944 -0.00001 -0.00002 0.00002 0.00000 1.90944 A12 1.88500 0.00001 0.00008 -0.00024 -0.00017 1.88483 A13 1.88507 -0.00001 0.00003 -0.00026 -0.00024 1.88484 A14 1.90972 -0.00005 -0.00049 0.00025 -0.00024 1.90948 A15 2.03158 0.00003 0.00008 0.00015 0.00023 2.03181 A16 1.85025 0.00002 0.00023 -0.00008 0.00016 1.85041 A17 1.87337 -0.00001 -0.00014 -0.00030 -0.00044 1.87293 A18 1.90506 0.00001 0.00031 0.00020 0.00052 1.90558 A19 1.98922 0.00007 0.00001 0.00030 0.00030 1.98952 A20 2.21882 -0.00005 0.00021 -0.00030 -0.00009 2.21874 A21 2.07498 -0.00002 -0.00023 0.00001 -0.00022 2.07476 A22 2.13933 -0.00002 -0.00001 -0.00007 -0.00008 2.13924 A23 2.11485 0.00001 0.00008 -0.00010 -0.00002 2.11483 A24 2.02890 0.00002 -0.00008 0.00017 0.00009 2.02899 D1 3.12246 0.00000 -0.00123 0.00131 0.00008 3.12254 D2 -0.03895 -0.00002 -0.00119 -0.00068 -0.00187 -0.04081 D3 -0.00104 -0.00003 -0.00079 0.00022 -0.00058 -0.00162 D4 3.12074 -0.00005 -0.00075 -0.00177 -0.00252 3.11822 D5 2.13594 0.00001 0.00201 0.00348 0.00549 2.14143 D6 -2.14913 0.00002 0.00198 0.00357 0.00555 -2.14358 D7 -0.03544 0.00003 0.00187 0.00331 0.00518 -0.03026 D8 -1.02464 -0.00001 0.00204 0.00158 0.00362 -1.02102 D9 0.97348 0.00000 0.00202 0.00166 0.00368 0.97715 D10 3.08716 0.00001 0.00191 0.00140 0.00331 3.09047 D11 -2.84833 -0.00002 -0.00189 -0.00279 -0.00469 -2.85302 D12 -0.84175 -0.00002 -0.00186 -0.00290 -0.00476 -0.84651 D13 1.32751 -0.00002 -0.00178 -0.00230 -0.00408 1.32343 D14 1.26567 -0.00001 -0.00218 -0.00296 -0.00514 1.26053 D15 -3.01093 -0.00001 -0.00215 -0.00306 -0.00521 -3.01614 D16 -0.84167 -0.00001 -0.00207 -0.00247 -0.00454 -0.84621 D17 -0.74071 -0.00002 -0.00213 -0.00298 -0.00512 -0.74583 D18 1.26587 -0.00003 -0.00210 -0.00309 -0.00519 1.26068 D19 -2.84806 -0.00003 -0.00202 -0.00249 -0.00451 -2.85257 D20 3.08978 0.00002 0.00195 0.00220 0.00415 3.09393 D21 -0.03170 0.00001 0.00285 0.00138 0.00422 -0.02747 D22 0.97621 0.00001 0.00197 0.00267 0.00464 0.98085 D23 -2.14526 0.00001 0.00287 0.00185 0.00472 -2.14055 D24 -1.02176 -0.00002 0.00162 0.00282 0.00443 -1.01733 D25 2.13995 -0.00003 0.00251 0.00199 0.00450 2.14446 D26 -0.03925 -0.00004 -0.00181 0.00051 -0.00130 -0.04055 D27 3.11934 0.00000 -0.00105 0.00045 -0.00059 3.11875 D28 3.12334 -0.00005 -0.00087 -0.00036 -0.00123 3.12211 D29 -0.00126 -0.00001 -0.00011 -0.00041 -0.00052 -0.00178 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.009562 0.001800 NO RMS Displacement 0.002556 0.001200 NO Predicted change in Energy=-7.313466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391016 1.489453 -0.252350 2 1 0 -0.443590 1.743424 0.180038 3 1 0 -2.004859 2.311765 -0.567826 4 6 0 -1.801224 0.245572 -0.378602 5 1 0 -2.772246 0.058892 -0.805828 6 6 0 -1.039807 -1.010150 -0.007166 7 1 0 -1.625214 -1.584817 0.705306 8 1 0 -0.970283 -1.623728 -0.902543 9 6 0 0.383523 -0.810055 0.543848 10 1 0 0.903386 -1.763682 0.485900 11 1 0 0.929647 -0.130907 -0.105005 12 6 0 0.490097 -0.324833 1.974822 13 1 0 1.501856 -0.242685 2.335230 14 6 0 -0.500387 -0.028491 2.788757 15 1 0 -1.528078 -0.072624 2.487100 16 1 0 -0.314746 0.289183 3.797300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071950 0.000000 3 H 1.073558 1.822052 0.000000 4 C 1.315846 2.097334 2.084808 0.000000 5 H 2.064131 3.038456 2.391853 1.077151 0.000000 6 C 2.536036 2.823595 3.504395 1.514780 2.186791 7 H 3.228481 3.570620 4.116837 2.134517 2.510177 8 H 3.208062 3.575905 4.082951 2.111696 2.467313 9 C 3.011753 2.708640 4.084844 2.595840 3.540561 10 H 4.048726 3.769309 5.116395 3.478416 4.301233 11 H 2.834211 2.340971 3.846060 2.770244 3.772425 12 C 3.433732 2.893217 4.431875 3.333785 4.303735 13 H 4.250245 3.517704 5.220154 4.302746 5.312734 14 C 3.513645 3.154095 4.359688 3.435033 4.253236 15 H 3.156494 3.129964 3.904511 2.896223 3.522588 16 H 4.358746 3.900769 5.099181 4.432796 5.223134 6 7 8 9 10 6 C 0.000000 7 H 1.086536 0.000000 8 H 1.087663 1.736556 0.000000 9 C 1.539326 2.159016 2.141705 0.000000 10 H 2.141710 2.544396 2.336236 1.087667 0.000000 11 H 2.159026 3.049226 2.544468 1.086511 1.736610 12 C 2.595870 2.770157 3.478371 1.514756 2.111393 13 H 3.540604 3.773134 4.301386 2.186693 2.468120 14 C 3.011945 2.833400 4.048614 2.536090 3.206963 15 H 2.709009 2.339007 3.769183 2.823871 3.574422 16 H 4.085088 3.845729 5.116394 3.504405 4.082091 11 12 13 14 15 11 H 0.000000 12 C 2.134594 0.000000 13 H 2.508917 1.077172 0.000000 14 C 3.229449 1.315814 2.064108 0.000000 15 H 3.572509 2.097396 3.038501 1.071958 0.000000 16 H 4.117399 2.084757 2.391773 1.073564 1.822005 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 -1.660269 -0.996938 0.572424 2 1 0 -0.877714 -1.127623 1.293260 3 1 0 -2.472467 -1.697304 0.620877 4 6 0 -1.632267 -0.048416 -0.339153 5 1 0 -2.442330 0.017771 -1.046027 6 6 0 -0.574411 1.021857 -0.512408 7 1 0 -0.162527 0.957358 -1.515778 8 1 0 -1.075847 1.985343 -0.455249 9 6 0 0.573892 1.021878 0.512737 10 1 0 1.075725 1.985133 0.455100 11 1 0 0.162037 0.957897 1.516125 12 6 0 1.631662 -0.048486 0.339737 13 1 0 2.439953 0.015875 1.048837 14 6 0 1.661317 -0.995473 -0.573335 15 1 0 0.880433 -1.124708 -1.296255 16 1 0 2.473201 -1.696273 -0.620899 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2951858 2.5960281 2.1652214 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 223.7617706853 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000017 -0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716056 A.U. after 9 cycles NFock= 9 Conv=0.22D-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 0.000018068 -0.000038505 -0.000011881 2 1 -0.000003707 0.000002099 0.000001554 3 1 -0.000009565 0.000001961 0.000016274 4 6 0.000010889 0.000043928 -0.000043523 5 1 -0.000005773 -0.000010184 0.000023249 6 6 -0.000010910 -0.000028400 0.000010330 7 1 0.000006197 0.000004307 0.000001674 8 1 0.000009099 0.000026064 -0.000000420 9 6 0.000000092 -0.000064159 0.000014695 10 1 -0.000012159 -0.000005556 -0.000022348 11 1 -0.000013487 0.000018504 0.000009663 12 6 0.000041953 0.000075025 0.000011407 13 1 -0.000012638 -0.000016119 -0.000002211 14 6 -0.000022543 -0.000006524 0.000000359 15 1 0.000005139 -0.000000440 -0.000008153 16 1 -0.000000655 -0.000002000 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075025 RMS 0.000021902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044011 RMS 0.000012875 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -8.32D-07 DEPred=-7.31D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.16D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00412 0.01461 0.01831 0.02085 Eigenvalues --- 0.03184 0.03280 0.03549 0.03870 0.04556 Eigenvalues --- 0.04779 0.05283 0.05441 0.09912 0.10030 Eigenvalues --- 0.13371 0.14315 0.15916 0.15969 0.16032 Eigenvalues --- 0.16067 0.16084 0.16291 0.21722 0.22096 Eigenvalues --- 0.25552 0.27593 0.29105 0.32713 0.34831 Eigenvalues --- 0.35123 0.35191 0.35665 0.35703 0.36390 Eigenvalues --- 0.36406 0.36788 0.36848 0.37496 0.38405 Eigenvalues --- 0.63084 0.63630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.44405076D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91459 0.15395 -0.06240 -0.02632 0.02018 Iteration 1 RMS(Cart)= 0.00073434 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02569 0.00000 0.00001 -0.00001 0.00000 2.02569 R2 2.02873 0.00000 0.00000 0.00000 0.00000 2.02873 R3 2.48659 -0.00003 0.00001 -0.00004 -0.00003 2.48656 R4 2.03552 0.00000 0.00001 -0.00002 -0.00001 2.03551 R5 2.86252 0.00000 -0.00004 0.00005 0.00001 2.86253 R6 2.05325 0.00000 0.00001 -0.00002 -0.00001 2.05324 R7 2.05539 -0.00001 0.00006 -0.00007 -0.00001 2.05538 R8 2.90890 -0.00001 -0.00002 0.00000 -0.00002 2.90888 R9 2.05539 0.00000 0.00003 -0.00003 -0.00001 2.05539 R10 2.05321 0.00000 0.00001 0.00000 0.00000 2.05321 R11 2.86247 0.00002 -0.00002 0.00010 0.00008 2.86255 R12 2.03556 -0.00001 0.00001 -0.00004 -0.00004 2.03552 R13 2.48653 0.00001 0.00000 0.00001 0.00002 2.48655 R14 2.02571 0.00000 -0.00002 -0.00001 -0.00003 2.02568 R15 2.02874 0.00000 0.00000 -0.00001 0.00000 2.02874 A1 2.02909 0.00000 0.00003 -0.00003 0.00000 2.02909 A2 2.13910 0.00000 -0.00005 0.00005 0.00000 2.13910 A3 2.11488 0.00000 0.00002 -0.00003 -0.00001 2.11487 A4 2.07478 0.00002 0.00002 0.00008 0.00010 2.07488 A5 2.21857 -0.00002 -0.00008 -0.00001 -0.00008 2.21849 A6 1.98966 0.00000 0.00006 -0.00007 -0.00001 1.98965 A7 1.90542 0.00001 0.00006 0.00005 0.00010 1.90552 A8 1.87331 0.00000 -0.00003 -0.00012 -0.00015 1.87316 A9 2.03174 -0.00001 -0.00002 -0.00002 -0.00003 2.03171 A10 1.85030 0.00001 0.00002 0.00014 0.00016 1.85046 A11 1.90944 0.00000 -0.00003 0.00000 -0.00002 1.90942 A12 1.88483 0.00000 0.00000 -0.00004 -0.00004 1.88479 A13 1.88484 -0.00002 0.00004 -0.00013 -0.00009 1.88475 A14 1.90948 0.00000 -0.00011 -0.00003 -0.00013 1.90935 A15 2.03181 -0.00001 -0.00007 0.00008 0.00002 2.03182 A16 1.85041 0.00001 0.00006 0.00004 0.00010 1.85051 A17 1.87293 0.00003 0.00003 0.00021 0.00024 1.87317 A18 1.90558 -0.00001 0.00006 -0.00017 -0.00012 1.90546 A19 1.98952 0.00002 0.00004 0.00004 0.00008 1.98960 A20 2.21874 -0.00004 -0.00002 -0.00012 -0.00014 2.21860 A21 2.07476 0.00002 -0.00002 0.00007 0.00005 2.07481 A22 2.13924 -0.00001 -0.00004 -0.00003 -0.00007 2.13917 A23 2.11483 0.00001 0.00003 -0.00001 0.00002 2.11485 A24 2.02899 0.00001 0.00001 0.00004 0.00005 2.02904 D1 3.12254 -0.00001 -0.00061 0.00009 -0.00052 3.12202 D2 -0.04081 0.00001 -0.00037 0.00036 0.00000 -0.04082 D3 -0.00162 0.00001 -0.00027 0.00029 0.00002 -0.00160 D4 3.11822 0.00002 -0.00003 0.00057 0.00054 3.11875 D5 2.14143 -0.00001 0.00030 0.00096 0.00127 2.14269 D6 -2.14358 0.00000 0.00034 0.00109 0.00143 -2.14216 D7 -0.03026 0.00000 0.00031 0.00093 0.00124 -0.02903 D8 -1.02102 0.00001 0.00054 0.00123 0.00176 -1.01926 D9 0.97715 0.00002 0.00057 0.00136 0.00192 0.97908 D10 3.09047 0.00002 0.00054 0.00120 0.00173 3.09221 D11 -2.85302 0.00000 -0.00011 -0.00045 -0.00056 -2.85358 D12 -0.84651 0.00001 -0.00008 -0.00048 -0.00056 -0.84707 D13 1.32343 -0.00002 -0.00014 -0.00068 -0.00082 1.32261 D14 1.26053 0.00001 -0.00015 -0.00050 -0.00065 1.25988 D15 -3.01614 0.00001 -0.00012 -0.00053 -0.00065 -3.01679 D16 -0.84621 -0.00001 -0.00018 -0.00073 -0.00091 -0.84712 D17 -0.74583 0.00000 -0.00016 -0.00065 -0.00081 -0.74664 D18 1.26068 0.00000 -0.00013 -0.00068 -0.00080 1.25988 D19 -2.85257 -0.00002 -0.00019 -0.00087 -0.00106 -2.85363 D20 3.09393 0.00000 -0.00063 0.00033 -0.00030 3.09363 D21 -0.02747 0.00000 -0.00045 0.00064 0.00019 -0.02728 D22 0.98085 0.00000 -0.00066 0.00029 -0.00038 0.98048 D23 -2.14055 0.00001 -0.00048 0.00059 0.00011 -2.14044 D24 -1.01733 -0.00002 -0.00077 0.00021 -0.00056 -1.01789 D25 2.14446 -0.00001 -0.00059 0.00052 -0.00007 2.14438 D26 -0.04055 -0.00001 -0.00037 -0.00003 -0.00040 -0.04095 D27 3.11875 -0.00001 -0.00025 -0.00008 -0.00032 3.11843 D28 3.12211 0.00000 -0.00018 0.00029 0.00011 3.12222 D29 -0.00178 0.00000 -0.00006 0.00024 0.00019 -0.00159 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003495 0.001800 NO RMS Displacement 0.000734 0.001200 YES Predicted change in Energy=-9.750801D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390687 1.489294 -0.252391 2 1 0 -0.442797 1.743112 0.179071 3 1 0 -2.004877 2.311722 -0.566892 4 6 0 -1.801260 0.245500 -0.378158 5 1 0 -2.772906 0.058898 -0.803978 6 6 0 -1.039638 -1.010285 -0.007321 7 1 0 -1.624916 -1.585512 0.704793 8 1 0 -0.969861 -1.623183 -0.903137 9 6 0 0.383604 -0.810172 0.543878 10 1 0 0.903405 -1.763831 0.485978 11 1 0 0.929693 -0.131012 -0.104996 12 6 0 0.490004 -0.324590 1.974787 13 1 0 1.501657 -0.242690 2.335493 14 6 0 -0.500712 -0.028190 2.788434 15 1 0 -1.528277 -0.072217 2.486385 16 1 0 -0.315373 0.289470 3.797035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071951 0.000000 3 H 1.073558 1.822052 0.000000 4 C 1.315831 2.097324 2.084792 0.000000 5 H 2.064172 3.038481 2.391922 1.077144 0.000000 6 C 2.535979 2.823501 3.504360 1.514788 2.186786 7 H 3.228854 3.571208 4.117036 2.134592 2.509653 8 H 3.207504 3.575041 4.082622 2.111588 2.467834 9 C 3.011594 2.708372 4.084713 2.595809 3.540559 10 H 4.048564 3.768966 5.116324 3.478412 4.301347 11 H 2.833951 2.340248 3.846037 2.770285 3.772781 12 C 3.433293 2.893113 4.431107 3.333353 4.302927 13 H 4.250009 3.517736 5.219640 4.302499 5.312168 14 C 3.513038 3.154305 4.358430 3.434186 4.251573 15 H 3.155652 3.130077 3.902923 2.895007 3.520338 16 H 4.358180 3.901150 5.097821 4.431933 5.221298 6 7 8 9 10 6 C 0.000000 7 H 1.086528 0.000000 8 H 1.087658 1.736650 0.000000 9 C 1.539313 2.158981 2.141660 0.000000 10 H 2.141633 2.544029 2.336353 1.087663 0.000000 11 H 2.158918 3.049156 2.543995 1.086513 1.736675 12 C 2.595908 2.770505 3.478505 1.514797 2.111604 13 H 3.540644 3.773303 4.301498 2.186770 2.468296 14 C 3.011842 2.833839 4.048678 2.536048 3.207070 15 H 2.708746 2.339544 3.769109 2.823685 3.574390 16 H 4.084978 3.846091 5.116465 3.504399 4.082226 11 12 13 14 15 11 H 0.000000 12 C 2.134548 0.000000 13 H 2.509104 1.077153 0.000000 14 C 3.229329 1.315823 2.064134 0.000000 15 H 3.572160 2.097351 3.038475 1.071943 0.000000 16 H 4.117383 2.084775 2.391840 1.073562 1.822020 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 -1.660040 -0.996633 0.572813 2 1 0 -0.877886 -1.126497 1.294235 3 1 0 -2.471674 -1.697683 0.620841 4 6 0 -1.631930 -0.048646 -0.339296 5 1 0 -2.441274 0.016497 -1.047079 6 6 0 -0.574440 1.022023 -0.512401 7 1 0 -0.162668 0.958076 -1.515844 8 1 0 -1.076283 1.985256 -0.454635 9 6 0 0.574014 1.022048 0.512556 10 1 0 1.075849 1.985284 0.454690 11 1 0 0.162175 0.958178 1.515959 12 6 0 1.631536 -0.048643 0.339700 13 1 0 2.440115 0.015835 1.048432 14 6 0 1.660779 -0.995718 -0.573309 15 1 0 0.879582 -1.124902 -1.295878 16 1 0 2.472553 -1.696628 -0.621094 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943440 2.5967313 2.1656696 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 223.7684874696 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 -0.000031 0.000019 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716148 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 -0.000003442 -0.000015968 0.000011229 2 1 -0.000002538 0.000002759 -0.000012938 3 1 0.000001171 0.000002757 -0.000003529 4 6 -0.000004825 0.000023169 0.000018194 5 1 0.000000309 -0.000003588 -0.000003077 6 6 -0.000000515 -0.000007781 -0.000010515 7 1 -0.000004714 0.000008896 -0.000004921 8 1 0.000008321 -0.000002984 0.000008002 9 6 0.000001291 -0.000011348 -0.000001304 10 1 0.000001148 0.000006190 -0.000002777 11 1 0.000003962 0.000003302 0.000003327 12 6 0.000002761 -0.000005002 0.000015135 13 1 -0.000000935 -0.000002542 -0.000006323 14 6 0.000003218 0.000002255 -0.000007823 15 1 -0.000003943 -0.000004040 -0.000001713 16 1 -0.000001269 0.000003925 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023169 RMS 0.000007365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013873 RMS 0.000005850 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -9.19D-08 DEPred=-9.75D-08 R= 9.43D-01 Trust test= 9.43D-01 RLast= 4.70D-03 DXMaxT set to 7.14D-01 ITU= 0 0 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00365 0.01428 0.01930 0.02104 Eigenvalues --- 0.03208 0.03279 0.03579 0.04129 0.04719 Eigenvalues --- 0.05041 0.05317 0.05511 0.09955 0.10076 Eigenvalues --- 0.13503 0.14517 0.15892 0.15923 0.16037 Eigenvalues --- 0.16051 0.16137 0.16395 0.21316 0.22072 Eigenvalues --- 0.25674 0.27363 0.29064 0.32976 0.34938 Eigenvalues --- 0.35108 0.35206 0.35655 0.35940 0.36374 Eigenvalues --- 0.36396 0.36789 0.36847 0.37651 0.38698 Eigenvalues --- 0.63091 0.63578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.03320627D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99218 0.04777 -0.06290 0.01219 0.01076 Iteration 1 RMS(Cart)= 0.00034019 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02569 -0.00001 0.00000 -0.00001 -0.00001 2.02568 R2 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R3 2.48656 -0.00001 0.00001 -0.00003 -0.00002 2.48654 R4 2.03551 0.00000 -0.00001 0.00001 0.00000 2.03551 R5 2.86253 0.00001 0.00003 0.00001 0.00004 2.86257 R6 2.05324 -0.00001 -0.00001 -0.00001 -0.00002 2.05322 R7 2.05538 0.00000 0.00000 -0.00001 -0.00001 2.05537 R8 2.90888 0.00000 0.00002 -0.00001 0.00001 2.90889 R9 2.05539 0.00000 -0.00002 0.00000 -0.00001 2.05537 R10 2.05321 0.00000 0.00000 0.00000 0.00001 2.05322 R11 2.86255 0.00000 0.00002 -0.00001 0.00000 2.86256 R12 2.03552 0.00000 -0.00001 -0.00001 -0.00001 2.03551 R13 2.48655 0.00000 0.00001 -0.00002 0.00000 2.48654 R14 2.02568 0.00000 -0.00001 0.00001 0.00000 2.02568 R15 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 A1 2.02909 0.00000 0.00000 -0.00002 -0.00003 2.02906 A2 2.13910 0.00001 0.00000 0.00003 0.00003 2.13913 A3 2.11487 0.00000 0.00001 -0.00001 0.00000 2.11487 A4 2.07488 0.00000 0.00000 0.00001 0.00001 2.07489 A5 2.21849 0.00001 -0.00002 0.00004 0.00002 2.21851 A6 1.98965 -0.00001 0.00001 -0.00005 -0.00004 1.98961 A7 1.90552 -0.00001 -0.00001 -0.00009 -0.00009 1.90543 A8 1.87316 0.00001 0.00000 0.00007 0.00007 1.87323 A9 2.03171 0.00001 0.00000 0.00006 0.00005 2.03176 A10 1.85046 0.00000 0.00003 0.00000 0.00003 1.85049 A11 1.90942 0.00000 -0.00001 -0.00002 -0.00002 1.90939 A12 1.88479 -0.00001 -0.00001 -0.00002 -0.00003 1.88476 A13 1.88475 0.00000 -0.00001 0.00003 0.00002 1.88477 A14 1.90935 0.00001 0.00001 0.00001 0.00002 1.90937 A15 2.03182 -0.00001 -0.00002 -0.00002 -0.00004 2.03178 A16 1.85051 0.00000 0.00000 0.00000 0.00000 1.85051 A17 1.87317 0.00000 0.00002 0.00002 0.00004 1.87321 A18 1.90546 0.00000 0.00000 -0.00004 -0.00004 1.90543 A19 1.98960 0.00000 0.00004 -0.00003 0.00001 1.98961 A20 2.21860 -0.00001 -0.00005 -0.00003 -0.00008 2.21852 A21 2.07481 0.00001 0.00001 0.00006 0.00007 2.07488 A22 2.13917 0.00000 -0.00003 -0.00001 -0.00004 2.13914 A23 2.11485 0.00000 0.00000 0.00002 0.00002 2.11487 A24 2.02904 0.00000 0.00003 -0.00001 0.00002 2.02905 D1 3.12202 0.00001 0.00003 0.00011 0.00014 3.12216 D2 -0.04082 0.00001 -0.00007 0.00011 0.00004 -0.04077 D3 -0.00160 0.00000 -0.00004 0.00002 -0.00002 -0.00162 D4 3.11875 -0.00001 -0.00013 0.00001 -0.00012 3.11864 D5 2.14269 0.00001 0.00019 0.00041 0.00060 2.14329 D6 -2.14216 0.00000 0.00023 0.00040 0.00063 -2.14153 D7 -0.02903 0.00001 0.00021 0.00046 0.00067 -0.02836 D8 -1.01926 0.00000 0.00010 0.00040 0.00051 -1.01875 D9 0.97908 0.00000 0.00014 0.00040 0.00053 0.97961 D10 3.09221 0.00000 0.00012 0.00045 0.00058 3.09279 D11 -2.85358 0.00000 -0.00003 -0.00014 -0.00017 -2.85375 D12 -0.84707 0.00000 -0.00003 -0.00011 -0.00014 -0.84721 D13 1.32261 -0.00001 -0.00004 -0.00017 -0.00021 1.32241 D14 1.25988 0.00000 -0.00001 -0.00005 -0.00006 1.25982 D15 -3.01679 0.00000 -0.00001 -0.00002 -0.00004 -3.01683 D16 -0.84712 0.00000 -0.00002 -0.00008 -0.00010 -0.84721 D17 -0.74664 0.00000 -0.00005 -0.00003 -0.00007 -0.74671 D18 1.25988 0.00001 -0.00005 0.00000 -0.00005 1.25983 D19 -2.85363 0.00000 -0.00005 -0.00006 -0.00011 -2.85374 D20 3.09363 0.00000 -0.00040 0.00018 -0.00022 3.09341 D21 -0.02728 0.00000 -0.00049 0.00013 -0.00037 -0.02765 D22 0.98048 0.00000 -0.00039 0.00014 -0.00025 0.98023 D23 -2.14044 0.00000 -0.00048 0.00009 -0.00039 -2.14083 D24 -1.01789 0.00000 -0.00040 0.00015 -0.00026 -1.01815 D25 2.14438 0.00000 -0.00049 0.00009 -0.00040 2.14398 D26 -0.04095 0.00000 0.00005 0.00004 0.00009 -0.04086 D27 3.11843 0.00000 0.00007 0.00011 0.00017 3.11860 D28 3.12222 0.00000 -0.00004 -0.00002 -0.00006 3.12216 D29 -0.00159 0.00000 -0.00003 0.00005 0.00002 -0.00157 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001503 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.363701D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.072 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2581 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5614 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1731 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8817 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1101 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9983 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1783 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.3242 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4085 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0235 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4016 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9907 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9883 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3975 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4149 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0264 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3245 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1751 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9956 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1162 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8779 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5655 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1719 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2553 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.8784 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.3386 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0916 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.6914 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.7673 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.7365 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.6631 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.3991 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.097 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.1705 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -163.4982 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -48.5333 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.78 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1856 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.8494 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5361 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7793 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1856 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.5011 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.252 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5632 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1771 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.638 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.3209 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.864 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -2.3462 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.6728 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.89 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390687 1.489294 -0.252391 2 1 0 -0.442797 1.743112 0.179071 3 1 0 -2.004877 2.311722 -0.566892 4 6 0 -1.801260 0.245500 -0.378158 5 1 0 -2.772906 0.058898 -0.803978 6 6 0 -1.039638 -1.010285 -0.007321 7 1 0 -1.624916 -1.585512 0.704793 8 1 0 -0.969861 -1.623183 -0.903137 9 6 0 0.383604 -0.810172 0.543878 10 1 0 0.903405 -1.763831 0.485978 11 1 0 0.929693 -0.131012 -0.104996 12 6 0 0.490004 -0.324590 1.974787 13 1 0 1.501657 -0.242690 2.335493 14 6 0 -0.500712 -0.028190 2.788434 15 1 0 -1.528277 -0.072217 2.486385 16 1 0 -0.315373 0.289470 3.797035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071951 0.000000 3 H 1.073558 1.822052 0.000000 4 C 1.315831 2.097324 2.084792 0.000000 5 H 2.064172 3.038481 2.391922 1.077144 0.000000 6 C 2.535979 2.823501 3.504360 1.514788 2.186786 7 H 3.228854 3.571208 4.117036 2.134592 2.509653 8 H 3.207504 3.575041 4.082622 2.111588 2.467834 9 C 3.011594 2.708372 4.084713 2.595809 3.540559 10 H 4.048564 3.768966 5.116324 3.478412 4.301347 11 H 2.833951 2.340248 3.846037 2.770285 3.772781 12 C 3.433293 2.893113 4.431107 3.333353 4.302927 13 H 4.250009 3.517736 5.219640 4.302499 5.312168 14 C 3.513038 3.154305 4.358430 3.434186 4.251573 15 H 3.155652 3.130077 3.902923 2.895007 3.520338 16 H 4.358180 3.901150 5.097821 4.431933 5.221298 6 7 8 9 10 6 C 0.000000 7 H 1.086528 0.000000 8 H 1.087658 1.736650 0.000000 9 C 1.539313 2.158981 2.141660 0.000000 10 H 2.141633 2.544029 2.336353 1.087663 0.000000 11 H 2.158918 3.049156 2.543995 1.086513 1.736675 12 C 2.595908 2.770505 3.478505 1.514797 2.111604 13 H 3.540644 3.773303 4.301498 2.186770 2.468296 14 C 3.011842 2.833839 4.048678 2.536048 3.207070 15 H 2.708746 2.339544 3.769109 2.823685 3.574390 16 H 4.084978 3.846091 5.116465 3.504399 4.082226 11 12 13 14 15 11 H 0.000000 12 C 2.134548 0.000000 13 H 2.509104 1.077153 0.000000 14 C 3.229329 1.315823 2.064134 0.000000 15 H 3.572160 2.097351 3.038475 1.071943 0.000000 16 H 4.117383 2.084775 2.391840 1.073562 1.822020 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 -1.660040 -0.996633 0.572813 2 1 0 -0.877886 -1.126497 1.294235 3 1 0 -2.471674 -1.697683 0.620841 4 6 0 -1.631930 -0.048646 -0.339296 5 1 0 -2.441274 0.016497 -1.047079 6 6 0 -0.574440 1.022023 -0.512401 7 1 0 -0.162668 0.958076 -1.515844 8 1 0 -1.076283 1.985256 -0.454635 9 6 0 0.574014 1.022048 0.512556 10 1 0 1.075849 1.985284 0.454690 11 1 0 0.162175 0.958178 1.515959 12 6 0 1.631536 -0.048643 0.339700 13 1 0 2.440115 0.015835 1.048432 14 6 0 1.660779 -0.995718 -0.573309 15 1 0 0.879582 -1.124902 -1.295878 16 1 0 2.472553 -1.696628 -0.621094 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943440 2.5967313 2.1656696 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64874 -0.59781 Alpha occ. eigenvalues -- -0.58974 -0.54560 -0.53763 -0.49748 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36993 -0.34767 Alpha virt. eigenvalues -- 0.19444 0.19972 0.26774 0.29718 0.31370 Alpha virt. eigenvalues -- 0.32283 0.34370 0.36162 0.36915 0.38835 Alpha virt. eigenvalues -- 0.39064 0.39233 0.40768 0.51504 0.52365 Alpha virt. eigenvalues -- 0.58871 0.64707 0.85309 0.90948 0.91949 Alpha virt. eigenvalues -- 0.94942 0.99231 1.03980 1.05955 1.07818 Alpha virt. eigenvalues -- 1.09171 1.09401 1.11298 1.11753 1.15049 Alpha virt. eigenvalues -- 1.19444 1.21597 1.33702 1.33742 1.36437 Alpha virt. eigenvalues -- 1.37467 1.38139 1.40890 1.42914 1.43968 Alpha virt. eigenvalues -- 1.44888 1.48459 1.51482 1.63182 1.65937 Alpha virt. eigenvalues -- 1.70904 1.78146 1.99483 2.04428 2.26752 Alpha virt. eigenvalues -- 2.65532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202927 0.396630 0.397003 0.548268 -0.044976 -0.069823 2 H 0.396630 0.455019 -0.021462 -0.049626 0.002265 -0.002898 3 H 0.397003 -0.021462 0.468722 -0.052361 -0.002728 0.002538 4 C 0.548268 -0.049626 -0.052361 5.255899 0.403815 0.268263 5 H -0.044976 0.002265 -0.002728 0.403815 0.465889 -0.042420 6 C -0.069823 -0.002898 0.002538 0.268263 -0.042420 5.429630 7 H 0.000869 0.000042 -0.000053 -0.048599 -0.000355 0.382899 8 H 0.001062 0.000025 -0.000058 -0.050682 -0.000828 0.390273 9 C -0.003164 -0.001323 0.000014 -0.072144 0.002273 0.257381 10 H -0.000034 0.000094 0.000000 0.003274 -0.000028 -0.041966 11 H 0.002155 0.000033 -0.000044 -0.002273 0.000023 -0.042184 12 C -0.001540 0.001310 0.000007 0.003951 -0.000068 -0.072126 13 H 0.000024 0.000027 0.000000 -0.000068 0.000000 0.002273 14 C -0.002607 0.001276 0.000034 -0.001529 0.000024 -0.003157 15 H 0.001271 0.000021 0.000010 0.001306 0.000027 -0.001315 16 H 0.000034 0.000010 0.000000 0.000007 0.000000 0.000014 7 8 9 10 11 12 1 C 0.000869 0.001062 -0.003164 -0.000034 0.002155 -0.001540 2 H 0.000042 0.000025 -0.001323 0.000094 0.000033 0.001310 3 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 4 C -0.048599 -0.050682 -0.072144 0.003274 -0.002273 0.003951 5 H -0.000355 -0.000828 0.002273 -0.000028 0.000023 -0.000068 6 C 0.382899 0.390273 0.257381 -0.041966 -0.042184 -0.072126 7 H 0.509651 -0.028478 -0.042168 -0.001060 0.003378 -0.002280 8 H -0.028478 0.506725 -0.041961 -0.003295 -0.001063 0.003273 9 C -0.042168 -0.041961 5.429653 0.390267 0.382912 0.268250 10 H -0.001060 -0.003295 0.390267 0.506695 -0.028468 -0.050678 11 H 0.003378 -0.001063 0.382912 -0.028468 0.509634 -0.048602 12 C -0.002280 0.003273 0.268250 -0.050678 -0.048602 5.255916 13 H 0.000023 -0.000028 -0.042422 -0.000822 -0.000361 0.403814 14 C 0.002151 -0.000034 -0.069807 0.001054 0.000877 0.548264 15 H 0.000036 0.000093 -0.002899 0.000025 0.000042 -0.049624 16 H -0.000044 0.000000 0.002537 -0.000058 -0.000053 -0.052362 13 14 15 16 1 C 0.000024 -0.002607 0.001271 0.000034 2 H 0.000027 0.001276 0.000021 0.000010 3 H 0.000000 0.000034 0.000010 0.000000 4 C -0.000068 -0.001529 0.001306 0.000007 5 H 0.000000 0.000024 0.000027 0.000000 6 C 0.002273 -0.003157 -0.001315 0.000014 7 H 0.000023 0.002151 0.000036 -0.000044 8 H -0.000028 -0.000034 0.000093 0.000000 9 C -0.042422 -0.069807 -0.002899 0.002537 10 H -0.000822 0.001054 0.000025 -0.000058 11 H -0.000361 0.000877 0.000042 -0.000053 12 C 0.403814 0.548264 -0.049624 -0.052362 13 H 0.465897 -0.044984 0.002265 -0.002729 14 C -0.044984 5.202885 0.396636 0.397008 15 H 0.002265 0.396636 0.455052 -0.021467 16 H -0.002729 0.397008 -0.021467 0.468718 Mulliken charges: 1 1 C -0.428100 2 H 0.218558 3 H 0.208377 4 C -0.207501 5 H 0.217087 6 C -0.457381 7 H 0.223987 8 H 0.224976 9 C -0.457399 10 H 0.225000 11 H 0.223994 12 C -0.207505 13 H 0.217091 14 C -0.428089 15 H 0.218520 16 H 0.208385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001166 4 C 0.009587 6 C -0.008418 9 C -0.008405 12 C 0.009587 14 C -0.001185 Electronic spatial extent (au): = 654.9637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.4556 Z= -0.0001 Tot= 0.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6929 YY= -38.4490 ZZ= -38.5013 XY= -0.0024 XZ= 2.1558 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1451 YY= 0.0987 ZZ= 0.0464 XY= -0.0024 XZ= 2.1558 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0087 YYY= 2.3591 ZZZ= -0.0032 XYY= -0.0019 XXY= -4.9955 XXZ= -0.0016 XZZ= 0.0081 YZZ= -0.5478 YYZ= 0.0029 XYZ= 3.3125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6296 YYYY= -243.2516 ZZZZ= -130.5388 XXXY= -0.0223 XXXZ= 19.6735 YYYX= 0.0062 YYYZ= -0.0074 ZZZX= 5.0553 ZZZY= 0.0042 XXYY= -117.4588 XXZZ= -111.0442 YYZZ= -63.4220 XXYZ= 0.0001 YYXZ= -4.3256 ZZXY= -0.0077 N-N= 2.237684874696D+02 E-N=-9.857947939891D+02 KE= 2.312700859068D+02 1\1\GINC-DYN231-198\FOpt\RHF\3-21G\C6H10\TAM10\09-Nov-2015\0\\# opt hf /3-21g geom=connectivity\\Title Card Required\\0,1\C,-1.3906874392,1.4 89294283,-0.2523913981\H,-0.4427969176,1.7431119848,0.1790711328\H,-2. 0048773041,2.3117223584,-0.5668915643\C,-1.8012599039,0.2454997396,-0. 3781580321\H,-2.7729057608,0.0588984994,-0.8039784388\C,-1.0396383612, -1.0102847248,-0.0073207269\H,-1.6249161292,-1.5855115545,0.7047932775 \H,-0.969861055,-1.6231834453,-0.9031365158\C,0.3836039668,-0.81017186 78,0.5438784279\H,0.9034048926,-1.7638312312,0.4859775873\H,0.92969261 13,-0.1310115852,-0.1049959898\C,0.4900039774,-0.3245895946,1.97478734 13\H,1.5016574042,-0.2426902042,2.3354930905\C,-0.5007120382,-0.028190 1156,2.7884337503\H,-1.5282770272,-0.0722166819,2.4863846187\H,-0.3153 727959,0.2894703999,3.7970349797\\Version=EM64M-G09RevD.01\State=1-A\H F=-231.6877161\RMSD=3.480e-09\RMSF=7.365e-06\Dipole=0.0548988,-0.14580 53,-0.0886332\Quadrupole=1.3514641,-0.4101668,-0.9412973,0.1002267,0.6 285294,0.855837\PG=C01 [X(C6H10)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 9 15:50:28 2015.