Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\anti 3 t.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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 -5.6868 2.50636 0.13383 C -5.01689 1.35277 -0.10497 H -6.75053 2.54003 0.0232 H -5.152 3.3835 0.433 H -5.55169 0.47562 -0.40413 C -0.37248 -0.34747 -0.02776 C -0.69218 0.96848 -0.07912 H 0.65407 -0.64923 -0.03275 H -1.14662 -1.08472 0.01777 H 0.08195 1.70573 -0.12465 C -3.60038 0.60296 -0.15421 C -2.35843 1.4708 0.12151 H -3.75102 -0.07341 0.66111 H -3.45375 0.04687 -1.05652 H -2.20779 2.14716 -0.6938 H -2.50506 2.02689 1.02382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,11) 1.6035 estimate D2E/DX2 ! ! R6 R(6,7) 1.3552 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,12) 1.7518 estimate D2E/DX2 ! ! R11 R(11,12) 1.54 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.07 estimate D2E/DX2 ! ! R15 R(12,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 147.1556 estimate D2E/DX2 ! ! A6 A(5,2,11) 92.8441 estimate D2E/DX2 ! ! A7 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A8 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A9 A(8,6,9) 120.0 estimate D2E/DX2 ! ! A10 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A11 A(6,7,12) 119.899 estimate D2E/DX2 ! ! A12 A(10,7,12) 119.6992 estimate D2E/DX2 ! ! A13 A(2,11,12) 116.322 estimate D2E/DX2 ! ! A14 A(2,11,13) 98.5005 estimate D2E/DX2 ! ! A15 A(2,11,14) 112.9532 estimate D2E/DX2 ! ! A16 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,11) 125.8008 estimate D2E/DX2 ! ! A20 A(7,12,15) 87.7121 estimate D2E/DX2 ! ! A21 A(7,12,16) 112.0824 estimate D2E/DX2 ! ! A22 A(11,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(11,12,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,11) 179.7145 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,11) -0.2855 estimate D2E/DX2 ! ! D5 D(1,2,11,12) -3.6902 estimate D2E/DX2 ! ! D6 D(1,2,11,13) 113.0511 estimate D2E/DX2 ! ! D7 D(1,2,11,14) -131.5249 estimate D2E/DX2 ! ! D8 D(5,2,11,12) 176.0622 estimate D2E/DX2 ! ! D9 D(5,2,11,13) -67.1964 estimate D2E/DX2 ! ! D10 D(5,2,11,14) 48.2276 estimate D2E/DX2 ! ! D11 D(8,6,7,10) 0.0 estimate D2E/DX2 ! ! D12 D(8,6,7,12) -172.7039 estimate D2E/DX2 ! ! D13 D(9,6,7,10) 179.9999 estimate D2E/DX2 ! ! D14 D(9,6,7,12) 7.296 estimate D2E/DX2 ! ! D15 D(6,7,12,11) -24.1116 estimate D2E/DX2 ! ! D16 D(6,7,12,15) -136.6002 estimate D2E/DX2 ! ! D17 D(6,7,12,16) 113.2912 estimate D2E/DX2 ! ! D18 D(10,7,12,11) 163.1624 estimate D2E/DX2 ! ! D19 D(10,7,12,15) 50.6738 estimate D2E/DX2 ! ! D20 D(10,7,12,16) -59.4348 estimate D2E/DX2 ! ! D21 D(2,11,12,7) -171.2235 estimate D2E/DX2 ! ! D22 D(2,11,12,15) -69.5232 estimate D2E/DX2 ! ! D23 D(2,11,12,16) 50.4768 estimate D2E/DX2 ! ! D24 D(13,11,12,7) 78.2997 estimate D2E/DX2 ! ! D25 D(13,11,12,15) 180.0 estimate D2E/DX2 ! ! D26 D(13,11,12,16) -60.0 estimate D2E/DX2 ! ! D27 D(14,11,12,7) -41.7003 estimate D2E/DX2 ! ! D28 D(14,11,12,15) 60.0 estimate D2E/DX2 ! ! D29 D(14,11,12,16) 180.0 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 -5.686802 2.506356 0.133830 2 6 0 -5.016890 1.352770 -0.104966 3 1 0 -6.750535 2.540026 0.023202 4 1 0 -5.151999 3.383501 0.433000 5 1 0 -5.551692 0.475625 -0.404135 6 6 0 -0.372484 -0.347471 -0.027760 7 6 0 -0.692185 0.968478 -0.079115 8 1 0 0.654073 -0.649228 -0.032746 9 1 0 -1.146619 -1.084723 0.017775 10 1 0 0.081951 1.705730 -0.124649 11 6 0 -3.600382 0.602962 -0.154205 12 6 0 -2.358431 1.470796 0.121513 13 1 0 -3.751023 -0.073405 0.661107 14 1 0 -3.453750 0.046873 -1.056516 15 1 0 -2.207789 2.147163 -0.693799 16 1 0 -2.505063 2.026885 1.023824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 6.034270 4.946442 7.001412 6.080808 5.257694 7 C 5.230355 4.341822 6.259700 5.097504 4.895238 8 H 7.084642 6.014401 8.062424 7.084511 6.317812 9 H 5.789868 4.575525 6.674032 6.015023 4.692266 10 H 5.829779 5.111081 6.884822 5.524502 5.773146 11 C 2.838841 1.603474 3.702317 3.237858 1.971368 12 C 3.485770 2.670698 4.521449 3.399925 3.385793 13 H 3.268092 2.055057 4.029146 3.736973 2.163003 14 H 3.528810 2.248159 4.272048 4.029367 2.238480 15 H 3.594095 2.978058 4.615731 3.386234 3.749618 16 H 3.338479 2.835114 4.391878 3.032450 3.705054 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 1.070000 2.105120 0.000000 9 H 1.070000 2.105120 1.853294 0.000000 10 H 2.105120 1.070000 2.425200 3.052261 0.000000 11 C 3.367290 2.932039 4.436566 2.983087 3.844028 12 C 2.696732 1.751842 3.686933 2.830181 2.463991 13 H 3.458928 3.315108 4.496429 2.866978 4.298189 14 H 3.272315 3.070979 4.290322 2.785221 4.015142 15 H 3.167831 2.015985 4.055496 3.475271 2.400356 16 H 3.360251 2.371334 4.272945 3.541131 2.848644 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 H 1.070000 2.148263 0.000000 14 H 1.070000 2.148263 1.747303 0.000000 15 H 2.148263 1.070000 3.024610 2.468846 0.000000 16 H 2.148263 1.070000 2.468846 3.024610 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.048461 0.434461 0.052440 2 6 0 -2.026658 -0.448970 -0.057263 3 1 0 -4.060019 0.095227 -0.028618 4 1 0 -2.843669 1.471208 0.220114 5 1 0 -2.231450 -1.485718 -0.224936 6 6 0 2.917446 -0.470361 0.093298 7 6 0 2.174979 0.643820 -0.116252 8 1 0 3.985677 -0.408881 0.095234 9 1 0 2.435431 -1.411543 0.256813 10 1 0 2.656994 1.585002 -0.279766 11 6 0 -0.440037 -0.680814 -0.053879 12 6 0 0.434186 0.580940 0.069858 13 1 0 -0.366096 -1.255575 0.845611 14 1 0 -0.102485 -1.268835 -0.881641 15 1 0 0.360245 1.155701 -0.829633 16 1 0 0.096634 1.168961 0.897620 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4245415 1.3053336 1.2020057 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 204.8726417110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4722139. 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) = -231.613006137 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0041 ********************************************************************** 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 -- -11.19386 -11.19102 -11.18771 -11.17930 -11.17027 Alpha occ. eigenvalues -- -11.16237 -1.07175 -1.02869 -0.97975 -0.87737 Alpha occ. eigenvalues -- -0.76707 -0.73430 -0.64243 -0.62500 -0.62097 Alpha occ. eigenvalues -- -0.58426 -0.56440 -0.52100 -0.51082 -0.46272 Alpha occ. eigenvalues -- -0.41499 -0.36047 -0.35609 Alpha virt. eigenvalues -- 0.18113 0.18516 0.25880 0.26574 0.30484 Alpha virt. eigenvalues -- 0.31767 0.32243 0.33343 0.34127 0.36442 Alpha virt. eigenvalues -- 0.38465 0.39392 0.42579 0.46069 0.46943 Alpha virt. eigenvalues -- 0.56281 0.60759 0.87783 0.91448 0.91945 Alpha virt. eigenvalues -- 0.93176 0.95000 0.99419 1.03408 1.05977 Alpha virt. eigenvalues -- 1.08369 1.09369 1.10309 1.10498 1.12638 Alpha virt. eigenvalues -- 1.20682 1.25978 1.28020 1.31237 1.33808 Alpha virt. eigenvalues -- 1.34435 1.36772 1.38388 1.39687 1.39890 Alpha virt. eigenvalues -- 1.42518 1.51019 1.53814 1.60743 1.65839 Alpha virt. eigenvalues -- 1.69838 1.74883 1.96549 2.00495 2.18062 Alpha virt. eigenvalues -- 2.56258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174552 0.564101 0.401063 0.390791 -0.049300 0.000000 2 C 0.564101 5.242025 -0.052405 -0.054390 0.386304 -0.000036 3 H 0.401063 -0.052405 0.447985 -0.019609 -0.003795 0.000000 4 H 0.390791 -0.054390 -0.019609 0.469109 0.002826 0.000000 5 H -0.049300 0.386304 -0.003795 0.002826 0.531509 0.000003 6 C 0.000000 -0.000036 0.000000 0.000000 0.000003 5.229512 7 C -0.000005 0.001385 0.000000 -0.000007 -0.000042 0.520720 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.389379 9 H 0.000000 -0.000021 0.000000 0.000000 0.000003 0.397384 10 H 0.000000 -0.000008 0.000000 0.000000 0.000000 -0.049076 11 C -0.015177 0.268489 0.001440 -0.002247 -0.083646 0.000081 12 C -0.000403 -0.063536 -0.000029 0.001082 0.004874 -0.058374 13 H -0.000066 -0.066253 -0.000057 0.000003 -0.000489 0.000637 14 H 0.000105 -0.032117 -0.000019 -0.000015 -0.002123 0.000710 15 H 0.000344 -0.002587 -0.000005 0.000103 0.000019 0.003503 16 H 0.000469 0.001190 -0.000003 0.000174 -0.000026 -0.000247 7 8 9 10 11 12 1 C -0.000005 0.000000 0.000000 0.000000 -0.015177 -0.000403 2 C 0.001385 0.000000 -0.000021 -0.000008 0.268489 -0.063536 3 H 0.000000 0.000000 0.000000 0.000000 0.001440 -0.000029 4 H -0.000007 0.000000 0.000000 0.000000 -0.002247 0.001082 5 H -0.000042 0.000000 0.000003 0.000000 -0.083646 0.004874 6 C 0.520720 0.389379 0.397384 -0.049076 0.000081 -0.058374 7 C 5.227257 -0.051357 -0.049719 0.393135 -0.020944 0.315712 8 H -0.051357 0.471046 -0.019976 -0.000995 -0.000003 0.002070 9 H -0.049719 -0.019976 0.461991 0.002062 0.000711 -0.004454 10 H 0.393135 -0.000995 0.002062 0.452824 0.000525 -0.022332 11 C -0.020944 -0.000003 0.000711 0.000525 5.417984 0.239106 12 C 0.315712 0.002070 -0.004454 -0.022332 0.239106 5.334729 13 H -0.001495 -0.000011 0.000514 -0.000004 0.379640 -0.043128 14 H 0.001360 -0.000005 0.000250 0.000007 0.389550 -0.042779 15 H -0.073119 -0.000103 0.000189 -0.001175 -0.050652 0.371978 16 H -0.022488 -0.000023 0.000076 0.000530 -0.047646 0.383885 13 14 15 16 1 C -0.000066 0.000105 0.000344 0.000469 2 C -0.066253 -0.032117 -0.002587 0.001190 3 H -0.000057 -0.000019 -0.000005 -0.000003 4 H 0.000003 -0.000015 0.000103 0.000174 5 H -0.000489 -0.002123 0.000019 -0.000026 6 C 0.000637 0.000710 0.003503 -0.000247 7 C -0.001495 0.001360 -0.073119 -0.022488 8 H -0.000011 -0.000005 -0.000103 -0.000023 9 H 0.000514 0.000250 0.000189 0.000076 10 H -0.000004 0.000007 -0.001175 0.000530 11 C 0.379640 0.389550 -0.050652 -0.047646 12 C -0.043128 -0.042779 0.371978 0.383885 13 H 0.512781 -0.026783 0.003759 -0.002468 14 H -0.026783 0.473905 -0.002691 0.003024 15 H 0.003759 -0.002691 0.546931 -0.028011 16 H -0.002468 0.003024 -0.028011 0.492268 Mulliken charges: 1 1 C -0.466475 2 C -0.192141 3 H 0.225433 4 H 0.212180 5 H 0.213881 6 C -0.434198 7 C -0.240395 8 H 0.209977 9 H 0.210989 10 H 0.224508 11 C -0.477212 12 C -0.418399 13 H 0.243420 14 H 0.237620 15 H 0.231516 16 H 0.219296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028862 2 C 0.021740 6 C -0.013232 7 C -0.015887 11 C 0.003828 12 C 0.032413 Electronic spatial extent (au): = 980.2119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0580 Y= -0.1372 Z= -0.0427 Tot= 0.1549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7036 YY= -36.2798 ZZ= -42.5917 XY= 0.6998 XZ= -0.5674 YZ= -0.0183 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1548 YY= 2.5785 ZZ= -3.7333 XY= 0.6998 XZ= -0.5674 YZ= -0.0183 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2286 YYY= 0.4602 ZZZ= 0.0124 XYY= 1.3809 XXY= 3.1088 XXZ= -0.6517 XZZ= 0.0226 YZZ= -0.4018 YYZ= -0.0757 XYZ= -2.9727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1047.2580 YYYY= -152.0796 ZZZZ= -58.9700 XXXY= 3.4057 XXXZ= 2.0391 YYYX= 1.9729 YYYZ= 0.1196 ZZZX= -0.7917 ZZZY= 0.1998 XXYY= -206.7206 XXZZ= -232.0731 YYZZ= -35.3729 XXYZ= -1.9285 YYXZ= -1.8207 ZZXY= 0.6599 N-N= 2.048726417110D+02 E-N=-9.472258070523D+02 KE= 2.306677133084D+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 0.053162639 -0.041712697 -0.005189468 2 6 -0.006521531 -0.011483979 -0.021494235 3 1 -0.000297010 0.000500616 0.001937716 4 1 -0.003798726 0.005753391 0.000012221 5 1 -0.031287606 0.006575167 -0.000814551 6 6 -0.010846941 0.054589932 -0.005414219 7 6 -0.057030663 -0.070644362 0.039406636 8 1 0.001340092 -0.006162235 -0.005122601 9 1 0.002742027 -0.004481270 0.003693498 10 1 -0.007489204 0.010063290 -0.000520335 11 6 0.015397342 0.039185350 0.031121081 12 6 0.066375379 0.009849512 -0.036986322 13 1 0.005738570 -0.014985651 0.005682652 14 1 -0.011141388 -0.000931049 -0.010153593 15 1 -0.025917433 0.021831166 -0.005259204 16 1 0.009574453 0.002052817 0.009100724 ------------------------------------------------------------------- Cartesian Forces: Max 0.070644362 RMS 0.024990107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066701598 RMS 0.018818857 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 0.00230 0.00237 0.01241 0.01382 Eigenvalues --- 0.02457 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.03467 0.05032 0.05291 0.09802 0.11085 Eigenvalues --- 0.13190 0.14300 0.15731 0.15909 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22018 0.22070 0.22083 0.23562 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-8.31081649D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.10299624 RMS(Int)= 0.00203849 Iteration 2 RMS(Cart)= 0.00315853 RMS(Int)= 0.00065225 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00065225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.05501 0.00000 -0.05105 -0.05105 2.50991 R2 2.02201 0.00011 0.00000 0.00014 0.00014 2.02215 R3 2.02201 0.00282 0.00000 0.00358 0.00358 2.02559 R4 2.02201 0.01048 0.00000 0.01329 0.01329 2.03529 R5 3.03013 -0.02961 0.00000 -0.05365 -0.05365 2.97647 R6 2.56096 -0.04453 0.00000 -0.04132 -0.04132 2.51963 R7 2.02201 0.00305 0.00000 0.00387 0.00387 2.02587 R8 2.02201 0.00126 0.00000 0.00160 0.00160 2.02361 R9 2.02201 0.00154 0.00000 0.00195 0.00195 2.02396 R10 3.31050 -0.06670 0.00000 -0.16025 -0.16025 3.15025 R11 2.91018 -0.00770 0.00000 -0.01208 -0.01208 2.89810 R12 2.02201 0.01299 0.00000 0.01648 0.01648 2.03849 R13 2.02201 0.00752 0.00000 0.00954 0.00954 2.03154 R14 2.02201 0.01416 0.00000 0.01796 0.01796 2.03996 R15 2.02201 0.00743 0.00000 0.00942 0.00942 2.03143 A1 2.09440 -0.00284 0.00000 -0.00675 -0.00675 2.08765 A2 2.09440 0.00769 0.00000 0.01826 0.01826 2.11265 A3 2.09440 -0.00485 0.00000 -0.01151 -0.01151 2.08288 A4 2.09440 -0.00213 0.00000 -0.01843 -0.01843 2.07597 A5 2.56835 -0.05681 0.00000 -0.10826 -0.10826 2.46009 A6 1.62043 0.05895 0.00000 0.12670 0.12670 1.74713 A7 2.09440 0.00362 0.00000 0.00861 0.00860 2.10300 A8 2.09440 0.00345 0.00000 0.00820 0.00819 2.10258 A9 2.09440 -0.00707 0.00000 -0.01681 -0.01682 2.07758 A10 2.09440 0.00427 0.00000 0.01483 0.01476 2.10916 A11 2.09263 0.01628 0.00000 0.03148 0.03137 2.12400 A12 2.08915 -0.02003 0.00000 -0.04336 -0.04350 2.04564 A13 2.03020 -0.00957 0.00000 -0.01853 -0.01864 2.01156 A14 1.71916 0.01195 0.00000 0.03640 0.03662 1.75578 A15 1.97141 -0.00947 0.00000 -0.03487 -0.03478 1.93663 A16 1.91063 -0.00149 0.00000 0.00151 0.00157 1.91220 A17 1.91063 0.01185 0.00000 0.02387 0.02337 1.93400 A18 1.91063 -0.00350 0.00000 -0.00699 -0.00680 1.90383 A19 2.19564 -0.04418 0.00000 -0.08377 -0.08438 2.11126 A20 1.53087 0.03653 0.00000 0.10496 0.10609 1.63696 A21 1.95621 0.00454 0.00000 -0.00995 -0.01132 1.94489 A22 1.91063 -0.01052 0.00000 -0.01828 -0.01545 1.89519 A23 1.91063 0.02379 0.00000 0.03745 0.03556 1.94619 A24 1.91063 -0.00822 0.00000 -0.01574 -0.01598 1.89465 D1 0.00000 0.00104 0.00000 0.00509 0.00512 0.00512 D2 3.13661 0.00204 0.00000 0.01111 0.01108 -3.13550 D3 3.14159 0.00044 0.00000 0.00197 0.00199 -3.13960 D4 -0.00498 0.00145 0.00000 0.00798 0.00795 0.00297 D5 -0.06441 -0.00057 0.00000 -0.00891 -0.00863 -0.07304 D6 1.97311 0.00118 0.00000 0.00807 0.00814 1.98126 D7 -2.29554 0.00015 0.00000 0.00693 0.00651 -2.28903 D8 3.07287 0.00028 0.00000 -0.00377 -0.00345 3.06942 D9 -1.17280 0.00204 0.00000 0.01322 0.01333 -1.15947 D10 0.84173 0.00100 0.00000 0.01207 0.01170 0.85343 D11 0.00000 -0.00306 0.00000 -0.01294 -0.01265 -0.01265 D12 -3.01425 -0.00632 0.00000 -0.03638 -0.03667 -3.05092 D13 3.14159 -0.00147 0.00000 -0.00458 -0.00429 3.13730 D14 0.12734 -0.00473 0.00000 -0.02803 -0.02832 0.09902 D15 -0.42083 0.00716 0.00000 0.04702 0.04489 -0.37593 D16 -2.38412 0.00377 0.00000 0.01123 0.01244 -2.37169 D17 1.97730 -0.00305 0.00000 -0.01447 -0.01414 1.96317 D18 2.84772 0.00213 0.00000 0.01940 0.01766 2.86538 D19 0.88442 -0.00125 0.00000 -0.01639 -0.01479 0.86963 D20 -1.03733 -0.00807 0.00000 -0.04209 -0.04137 -1.07870 D21 -2.98841 -0.00481 0.00000 -0.02653 -0.02662 -3.01504 D22 -1.21341 0.01287 0.00000 0.05597 0.05622 -1.15719 D23 0.88099 0.01093 0.00000 0.04844 0.04859 0.92958 D24 1.36659 -0.01337 0.00000 -0.06259 -0.06274 1.30384 D25 3.14159 0.00431 0.00000 0.01991 0.02010 -3.12149 D26 -1.04720 0.00237 0.00000 0.01238 0.01247 -1.03473 D27 -0.72781 -0.01543 0.00000 -0.06958 -0.06991 -0.79772 D28 1.04720 0.00226 0.00000 0.01293 0.01293 1.06013 D29 3.14159 0.00031 0.00000 0.00540 0.00530 -3.13629 Item Value Threshold Converged? Maximum Force 0.066702 0.000450 NO RMS Force 0.018819 0.000300 NO Maximum Displacement 0.358709 0.001800 NO RMS Displacement 0.104318 0.001200 NO Predicted change in Energy=-3.881698D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.545952 2.443728 0.124301 2 6 0 -4.971599 1.272609 -0.126050 3 1 0 -6.608435 2.540100 0.041230 4 1 0 -4.962178 3.295547 0.411651 5 1 0 -5.590474 0.439523 -0.414073 6 6 0 -0.490182 -0.307054 -0.014380 7 6 0 -0.798873 0.989359 -0.056770 8 1 0 0.533577 -0.623747 -0.044458 9 1 0 -1.261793 -1.047386 0.042515 10 1 0 -0.031893 1.735042 -0.109771 11 6 0 -3.553893 0.586969 -0.155901 12 6 0 -2.369068 1.521961 0.116015 13 1 0 -3.655202 -0.113739 0.657969 14 1 0 -3.408911 0.043167 -1.071862 15 1 0 -2.294659 2.228417 -0.696825 16 1 0 -2.500086 2.067843 1.032771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328186 0.000000 3 H 1.070074 2.076957 0.000000 4 H 1.071893 2.093200 1.848803 0.000000 5 H 2.075733 1.077031 2.378228 3.038659 0.000000 6 C 5.757330 4.752989 6.748511 5.758385 5.170117 7 C 4.968172 4.182902 6.013768 4.782367 4.836261 8 H 6.811649 5.823211 7.811889 6.765518 6.226649 9 H 5.527077 4.378750 6.438683 5.717533 4.599657 10 H 5.564339 4.961330 6.627354 5.197574 5.715661 11 C 2.737584 1.575082 3.630952 3.105121 2.058168 12 C 3.307917 2.625631 4.360554 3.155508 3.439494 13 H 3.224961 2.066288 4.018061 3.659521 2.280493 14 H 3.429351 2.201836 4.208397 3.897618 2.312791 15 H 3.360284 2.899200 4.387543 3.079472 3.760649 16 H 3.200610 2.843174 4.252612 2.820451 3.780910 6 7 8 9 10 6 C 0.000000 7 C 1.333333 0.000000 8 H 1.072045 2.092293 0.000000 9 H 1.070846 2.091048 1.846723 0.000000 10 H 2.095062 1.071032 2.426501 3.045939 0.000000 11 C 3.194625 2.786014 4.264465 2.822093 3.704683 12 C 2.625360 1.667043 3.613193 2.798750 2.357704 13 H 3.241416 3.144248 4.277778 2.641759 4.139539 14 H 3.124084 2.956009 4.128383 2.653536 3.897731 15 H 3.185983 2.045070 4.069317 3.513449 2.389176 16 H 3.282740 2.290056 4.196212 3.495516 2.740098 11 12 13 14 15 11 C 0.000000 12 C 1.533609 0.000000 13 H 1.078722 2.150202 0.000000 14 H 1.075047 2.163136 1.754308 0.000000 15 H 2.138368 1.079503 3.028571 2.481437 0.000000 16 H 2.171736 1.074986 2.496812 3.058555 1.749139 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894109 0.438523 0.058374 2 6 0 -1.960545 -0.498844 -0.059431 3 1 0 -3.927316 0.165824 0.002016 4 1 0 -2.629678 1.465839 0.212176 5 1 0 -2.264304 -1.520368 -0.215048 6 6 0 2.789946 -0.476449 0.093031 7 6 0 2.067806 0.626757 -0.105027 8 1 0 3.860969 -0.437498 0.067075 9 1 0 2.308216 -1.415778 0.272780 10 1 0 2.543353 1.570071 -0.281440 11 6 0 -0.395266 -0.674136 -0.051812 12 6 0 0.408390 0.627726 0.054249 13 1 0 -0.264873 -1.253454 0.848759 14 1 0 -0.069404 -1.256555 -0.894622 15 1 0 0.250709 1.203649 -0.845071 16 1 0 0.094996 1.216815 0.897074 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0450698 1.4289390 1.3017556 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 209.4047570168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001412 -0.000888 0.000121 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722541. 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) = -231.653872260 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0033 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 0.031296118 -0.017802861 -0.000978826 2 6 0.001795415 -0.025493932 -0.019448423 3 1 -0.000757569 0.002636914 0.001643779 4 1 -0.003139100 0.004228746 -0.000045800 5 1 -0.016341005 0.006654865 0.000853358 6 6 -0.003619629 0.029091527 -0.004647991 7 6 -0.050760267 -0.034740997 0.031406204 8 1 -0.000171959 -0.004621198 -0.003439418 9 1 0.002416593 -0.003935163 0.002794172 10 1 -0.003845976 0.005626036 -0.000819929 11 6 -0.000417267 0.029904499 0.027848400 12 6 0.056604492 0.005686743 -0.036896242 13 1 0.006064280 -0.010126326 0.001253755 14 1 -0.004863270 -0.000059848 -0.005709493 15 1 -0.018925877 0.013702579 -0.000026891 16 1 0.004665023 -0.000751586 0.006213344 ------------------------------------------------------------------- Cartesian Forces: Max 0.056604492 RMS 0.017976196 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 0.052609395 RMS 0.012589300 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= -4.09D-02 DEPred=-3.88D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0101D+00 Trust test= 1.05D+00 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.01274 0.01352 Eigenvalues --- 0.02681 0.02681 0.02681 0.02696 0.02899 Eigenvalues --- 0.03625 0.05132 0.05222 0.09589 0.10377 Eigenvalues --- 0.11873 0.13185 0.14071 0.15953 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.17231 0.19417 Eigenvalues --- 0.22012 0.22069 0.22307 0.23533 0.28505 Eigenvalues --- 0.37188 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37494 Eigenvalues --- 0.53882 0.59105 RFO step: Lambda=-1.16578973D-02 EMin= 2.29977845D-03 Quartic linear search produced a step of 1.66735. Iteration 1 RMS(Cart)= 0.18836391 RMS(Int)= 0.02811427 Iteration 2 RMS(Cart)= 0.06205279 RMS(Int)= 0.00441172 Iteration 3 RMS(Cart)= 0.00372056 RMS(Int)= 0.00392143 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00392143 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00392143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50991 -0.02138 -0.08512 0.05624 -0.02887 2.48103 R2 2.02215 0.00086 0.00023 0.00544 0.00568 2.02782 R3 2.02559 0.00164 0.00597 -0.00066 0.00531 2.03090 R4 2.03529 0.00401 0.02215 -0.01663 0.00552 2.04082 R5 2.97647 -0.02487 -0.08946 -0.06491 -0.15437 2.82211 R6 2.51963 -0.02045 -0.06890 0.03048 -0.03842 2.48121 R7 2.02587 0.00130 0.00644 -0.00395 0.00250 2.02837 R8 2.02361 0.00113 0.00267 0.00242 0.00508 2.02869 R9 2.02396 0.00120 0.00325 0.00177 0.00502 2.02898 R10 3.15025 -0.05261 -0.26719 -0.13877 -0.40596 2.74429 R11 2.89810 -0.00536 -0.02014 -0.00486 -0.02500 2.87310 R12 2.03849 0.00695 0.02748 -0.00709 0.02039 2.05888 R13 2.03154 0.00424 0.01590 -0.00263 0.01327 2.04482 R14 2.03996 0.00768 0.02994 -0.00700 0.02294 2.06291 R15 2.03143 0.00435 0.01571 -0.00150 0.01421 2.04564 A1 2.08765 0.00060 -0.01125 0.03767 0.02638 2.11403 A2 2.11265 0.00470 0.03044 -0.00494 0.02547 2.13812 A3 2.08288 -0.00530 -0.01920 -0.03267 -0.05190 2.03098 A4 2.07597 0.00399 -0.03073 0.07649 0.04575 2.12171 A5 2.46009 -0.04295 -0.18051 -0.07650 -0.25702 2.20307 A6 1.74713 0.03896 0.21125 0.00001 0.21125 1.95838 A7 2.10300 0.00272 0.01434 0.00547 0.01975 2.12275 A8 2.10258 0.00322 0.01365 0.01483 0.02843 2.13102 A9 2.07758 -0.00594 -0.02804 -0.02009 -0.04818 2.02940 A10 2.10916 0.00085 0.02461 -0.02921 -0.00511 2.10404 A11 2.12400 0.01174 0.05230 0.01566 0.06739 2.19139 A12 2.04564 -0.01226 -0.07253 0.01416 -0.05899 1.98665 A13 2.01156 -0.00681 -0.03109 -0.00171 -0.03368 1.97788 A14 1.75578 0.00929 0.06106 0.03999 0.10159 1.85737 A15 1.93663 -0.00429 -0.05798 0.04305 -0.01595 1.92068 A16 1.91220 -0.00065 0.00261 0.00061 0.00336 1.91556 A17 1.93400 0.00528 0.03896 -0.05405 -0.01709 1.91691 A18 1.90383 -0.00256 -0.01134 -0.02100 -0.03212 1.87171 A19 2.11126 -0.02939 -0.14069 -0.01495 -0.15903 1.95222 A20 1.63696 0.02578 0.17689 0.03932 0.22200 1.85895 A21 1.94489 0.00339 -0.01887 0.01004 -0.02377 1.92112 A22 1.89519 -0.00440 -0.02576 0.02943 0.01844 1.91363 A23 1.94619 0.01252 0.05928 -0.04983 -0.00469 1.94149 A24 1.89465 -0.00542 -0.02665 0.00708 -0.02175 1.87290 D1 0.00512 0.00049 0.00853 -0.01984 -0.01115 -0.00604 D2 -3.13550 0.00123 0.01847 -0.02203 -0.00371 -3.13921 D3 -3.13960 0.00033 0.00333 0.00039 0.00387 -3.13573 D4 0.00297 0.00108 0.01326 -0.00180 0.01131 0.01428 D5 -0.07304 -0.00119 -0.01439 -0.02723 -0.04100 -0.11404 D6 1.98126 0.00077 0.01358 -0.00205 0.01157 1.99283 D7 -2.28903 0.00095 0.01086 0.01125 0.02112 -2.26791 D8 3.06942 -0.00052 -0.00574 -0.02921 -0.03412 3.03530 D9 -1.15947 0.00144 0.02223 -0.00403 0.01845 -1.14102 D10 0.85343 0.00162 0.01951 0.00926 0.02800 0.88143 D11 -0.01265 -0.00160 -0.02109 0.03116 0.01097 -0.00168 D12 -3.05092 -0.00471 -0.06114 0.02319 -0.03885 -3.08978 D13 3.13730 -0.00083 -0.00716 0.00135 -0.00491 3.13239 D14 0.09902 -0.00394 -0.04721 -0.00662 -0.05473 0.04429 D15 -0.37593 0.00570 0.07485 0.07161 0.13599 -0.23994 D16 -2.37169 0.00341 0.02074 0.01389 0.04122 -2.33046 D17 1.96317 -0.00297 -0.02357 -0.01381 -0.03539 1.92778 D18 2.86538 0.00202 0.02945 0.06639 0.08662 2.95200 D19 0.86963 -0.00027 -0.02467 0.00866 -0.00815 0.86148 D20 -1.07870 -0.00665 -0.06897 -0.01903 -0.08476 -1.16346 D21 -3.01504 -0.00426 -0.04439 -0.03526 -0.07783 -3.09287 D22 -1.15719 0.01005 0.09373 0.02852 0.12245 -1.03475 D23 0.92958 0.00816 0.08101 0.02582 0.10446 1.03404 D24 1.30384 -0.01148 -0.10461 -0.08461 -0.18715 1.11669 D25 -3.12149 0.00282 0.03351 -0.02083 0.01312 -3.10837 D26 -1.03473 0.00093 0.02079 -0.02353 -0.00486 -1.03959 D27 -0.79772 -0.01123 -0.11656 -0.02456 -0.13921 -0.93693 D28 1.06013 0.00308 0.02156 0.03922 0.06107 1.12119 D29 -3.13629 0.00119 0.00884 0.03652 0.04308 -3.09321 Item Value Threshold Converged? Maximum Force 0.052609 0.000450 NO RMS Force 0.012589 0.000300 NO Maximum Displacement 0.851293 0.001800 NO RMS Displacement 0.244410 0.001200 NO Predicted change in Energy=-4.428487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.224405 2.314964 0.127153 2 6 0 -4.868507 1.084459 -0.160805 3 1 0 -6.254833 2.613734 0.105897 4 1 0 -4.511694 3.077092 0.384429 5 1 0 -5.597333 0.331746 -0.422602 6 6 0 -0.765436 -0.207064 0.009744 7 6 0 -1.073334 1.069033 -0.017599 8 1 0 0.254844 -0.540239 -0.002046 9 1 0 -1.515388 -0.974057 0.051853 10 1 0 -0.302648 1.815841 -0.051199 11 6 0 -3.475366 0.546521 -0.164186 12 6 0 -2.416830 1.615370 0.056318 13 1 0 -3.427640 -0.189889 0.637349 14 1 0 -3.281770 0.023986 -1.091738 15 1 0 -2.488399 2.370247 -0.729001 16 1 0 -2.560883 2.120597 1.002794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312907 0.000000 3 H 1.073078 2.081276 0.000000 4 H 1.074704 2.096468 1.825052 0.000000 5 H 2.091520 1.079954 2.432918 3.060528 0.000000 6 C 5.124141 4.304918 6.172490 4.996050 4.881031 7 C 4.336438 3.797906 5.408261 4.002030 4.601542 8 H 6.179891 5.377135 7.234300 5.996193 5.931711 9 H 4.957836 3.940320 5.944536 5.049778 4.311902 10 H 4.950215 4.625366 6.007481 4.415495 5.511277 11 C 2.504277 1.493395 3.474442 2.789039 2.148406 12 C 2.894293 2.517882 3.966038 2.575411 3.463041 13 H 3.124573 2.082573 4.016935 3.451421 2.470458 14 H 3.241621 2.123435 4.120708 3.607386 2.429875 15 H 2.867366 2.764238 3.865536 2.415177 3.730260 16 H 2.810494 2.784363 3.833129 2.258965 3.801548 6 7 8 9 10 6 C 0.000000 7 C 1.313001 0.000000 8 H 1.073366 2.086637 0.000000 9 H 1.073536 2.091519 1.823410 0.000000 10 H 2.076062 1.073689 2.421637 3.043829 0.000000 11 C 2.818132 2.462573 3.888677 2.490050 3.419077 12 C 2.459784 1.452215 3.433351 2.741851 2.126385 13 H 2.735236 2.748928 3.753966 2.148123 3.776590 14 H 2.756553 2.668911 3.743450 2.328947 3.628862 15 H 3.186985 2.049795 4.065067 3.569433 2.354631 16 H 3.102867 2.088011 4.002258 3.402092 2.510658 11 12 13 14 15 11 C 0.000000 12 C 1.520381 0.000000 13 H 1.089512 2.149022 0.000000 14 H 1.082070 2.144448 1.748360 0.000000 15 H 2.149208 1.091644 3.050145 2.503189 0.000000 16 H 2.162368 1.082507 2.494627 3.050003 1.751198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537558 0.456452 0.088157 2 6 0 -1.799023 -0.618866 -0.060102 3 1 0 -3.609039 0.399844 0.073256 4 1 0 -2.113084 1.435043 0.219193 5 1 0 -2.241799 -1.594444 -0.196110 6 6 0 2.500710 -0.477676 0.096998 7 6 0 1.792917 0.614762 -0.074992 8 1 0 3.573864 -0.460906 0.083814 9 1 0 2.042373 -1.433815 0.264945 10 1 0 2.277435 1.559814 -0.232874 11 6 0 -0.306584 -0.672085 -0.055234 12 6 0 0.344597 0.701139 -0.013043 13 1 0 -0.021623 -1.242055 0.828490 14 1 0 0.047852 -1.220063 -0.918351 15 1 0 0.031055 1.282805 -0.881975 16 1 0 0.042625 1.251417 0.868903 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1883421 1.7987502 1.5852675 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 221.1864597006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000556 -0.002078 -0.001365 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723024. 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) = -231.682785912 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0006 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 -0.005095046 0.003314426 -0.000836298 2 6 -0.006934570 -0.006920721 -0.005534516 3 1 -0.000130204 0.000664309 0.000894230 4 1 -0.002563112 -0.000984958 -0.000510779 5 1 -0.004180569 0.006430029 0.001697797 6 6 0.007677924 -0.005634369 -0.000983830 7 6 0.032353023 -0.007480185 0.008540669 8 1 -0.000114874 -0.000079248 -0.001431978 9 1 0.003698406 -0.000180397 0.000362055 10 1 0.006075714 -0.002266138 -0.000374223 11 6 -0.006704914 0.002618990 0.010367828 12 6 -0.018569421 0.010170995 -0.013875624 13 1 0.002574876 -0.000035032 -0.002156467 14 1 -0.000318268 0.000113837 -0.001953225 15 1 -0.006443454 -0.000175068 0.003575038 16 1 -0.001325512 0.000443532 0.002219322 ------------------------------------------------------------------- Cartesian Forces: Max 0.032353023 RMS 0.007125271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051543072 RMS 0.008674792 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.89D-02 DEPred=-4.43D-02 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 7.40D-01 DXNew= 8.4853D-01 2.2214D+00 Trust test= 6.53D-01 RLast= 7.40D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.01291 0.01310 Eigenvalues --- 0.02681 0.02682 0.02683 0.02701 0.03848 Eigenvalues --- 0.03957 0.05141 0.05262 0.08994 0.09423 Eigenvalues --- 0.12766 0.13068 0.14927 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16915 0.18656 0.19218 Eigenvalues --- 0.21978 0.22073 0.23429 0.27385 0.30550 Eigenvalues --- 0.37158 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37299 0.37602 Eigenvalues --- 0.53944 0.59529 RFO step: Lambda=-1.48872728D-02 EMin= 2.29981542D-03 Quartic linear search produced a step of -0.19924. Iteration 1 RMS(Cart)= 0.11548735 RMS(Int)= 0.00259752 Iteration 2 RMS(Cart)= 0.00334743 RMS(Int)= 0.00154967 Iteration 3 RMS(Cart)= 0.00001629 RMS(Int)= 0.00154967 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00154967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48103 0.00482 0.00575 -0.00061 0.00515 2.48618 R2 2.02782 0.00029 -0.00113 0.00207 0.00094 2.02876 R3 2.03090 -0.00252 -0.00106 -0.00360 -0.00465 2.02624 R4 2.04082 -0.00207 -0.00110 -0.00245 -0.00355 2.03727 R5 2.82211 0.01853 0.03076 0.01171 0.04246 2.86457 R6 2.48121 0.00833 0.00765 0.00193 0.00958 2.49080 R7 2.02837 -0.00007 -0.00050 0.00059 0.00009 2.02846 R8 2.02869 -0.00244 -0.00101 -0.00354 -0.00455 2.02414 R9 2.02898 0.00280 -0.00100 0.00695 0.00595 2.03493 R10 2.74429 0.05154 0.08088 0.09543 0.17631 2.92060 R11 2.87310 0.01232 0.00498 0.02466 0.02964 2.90275 R12 2.05888 -0.00145 -0.00406 0.00274 -0.00132 2.05756 R13 2.04482 0.00156 -0.00264 0.00678 0.00414 2.04895 R14 2.06291 -0.00227 -0.00457 0.00179 -0.00278 2.06013 R15 2.04564 0.00232 -0.00283 0.00855 0.00572 2.05136 A1 2.11403 0.00030 -0.00526 0.00858 0.00332 2.11735 A2 2.13812 0.00107 -0.00507 0.01409 0.00901 2.14714 A3 2.03098 -0.00137 0.01034 -0.02262 -0.01228 2.01870 A4 2.12171 -0.01104 -0.00911 -0.03745 -0.04658 2.07514 A5 2.20307 0.00664 0.05121 -0.05667 -0.00548 2.19759 A6 1.95838 0.00440 -0.04209 0.09401 0.05190 2.01028 A7 2.12275 -0.00178 -0.00394 -0.00119 -0.00515 2.11759 A8 2.13102 0.00370 -0.00567 0.02570 0.02002 2.15103 A9 2.02940 -0.00192 0.00960 -0.02444 -0.01486 2.01453 A10 2.10404 -0.01383 0.00102 -0.05046 -0.05019 2.05385 A11 2.19139 0.01582 -0.01343 0.07361 0.05942 2.25081 A12 1.98665 -0.00192 0.01175 -0.01937 -0.00840 1.97825 A13 1.97788 0.01232 0.00671 0.03452 0.04071 2.01859 A14 1.85737 -0.00104 -0.02024 0.06020 0.03908 1.89645 A15 1.92068 -0.00545 0.00318 -0.04374 -0.03970 1.88098 A16 1.91556 -0.00431 -0.00067 -0.00147 -0.00392 1.91165 A17 1.91691 -0.00336 0.00341 -0.02946 -0.02555 1.89136 A18 1.87171 0.00139 0.00640 -0.02023 -0.01360 1.85811 A19 1.95222 0.02436 0.03169 0.03887 0.06930 2.02153 A20 1.85895 -0.00209 -0.04423 0.12789 0.08131 1.94026 A21 1.92112 -0.00857 0.00474 -0.06041 -0.05095 1.87016 A22 1.91363 -0.00890 -0.00367 -0.01372 -0.02494 1.88869 A23 1.94149 -0.00816 0.00094 -0.06173 -0.05831 1.88318 A24 1.87290 0.00271 0.00433 -0.02519 -0.02109 1.85180 D1 -0.00604 0.00054 0.00222 0.00440 0.00679 0.00076 D2 -3.13921 0.00070 0.00074 0.01937 0.01994 -3.11927 D3 -3.13573 -0.00006 -0.00077 -0.00047 -0.00107 -3.13680 D4 0.01428 0.00011 -0.00225 0.01450 0.01207 0.02636 D5 -0.11404 -0.00010 0.00817 -0.02143 -0.01412 -0.12816 D6 1.99283 0.00121 -0.00230 0.03814 0.03652 2.02935 D7 -2.26791 -0.00048 -0.00421 0.02527 0.02088 -2.24703 D8 3.03530 0.00012 0.00680 -0.00718 -0.00100 3.03430 D9 -1.14102 0.00143 -0.00368 0.05239 0.04964 -1.09138 D10 0.88143 -0.00026 -0.00558 0.03952 0.03399 0.91542 D11 -0.00168 -0.00048 -0.00219 0.00250 -0.00036 -0.00204 D12 -3.08978 -0.00201 0.00774 -0.08901 -0.08059 3.11281 D13 3.13239 0.00038 0.00098 0.01457 0.01488 -3.13592 D14 0.04429 -0.00115 0.01090 -0.07693 -0.06535 -0.02106 D15 -0.23994 0.00120 -0.02709 0.13791 0.11475 -0.12519 D16 -2.33046 -0.00054 -0.00821 0.05166 0.04035 -2.29011 D17 1.92778 0.00177 0.00705 0.04157 0.04917 1.97695 D18 2.95200 0.00013 -0.01726 0.05285 0.03861 2.99061 D19 0.86148 -0.00161 0.00162 -0.03340 -0.03579 0.82569 D20 -1.16346 0.00070 0.01689 -0.04349 -0.02698 -1.19043 D21 -3.09287 -0.00037 0.01551 -0.03930 -0.02399 -3.11686 D22 -1.03475 0.00634 -0.02440 0.13459 0.10937 -0.92538 D23 1.03404 -0.00102 -0.02081 0.05655 0.03720 1.07124 D24 1.11669 -0.00405 0.03729 -0.13688 -0.09989 1.01680 D25 -3.10837 0.00266 -0.00261 0.03702 0.03347 -3.07490 D26 -1.03959 -0.00469 0.00097 -0.04102 -0.03870 -1.07828 D27 -0.93693 -0.00117 0.02774 -0.09385 -0.06664 -1.00357 D28 1.12119 0.00554 -0.01217 0.08005 0.06672 1.18791 D29 -3.09321 -0.00182 -0.00858 0.00200 -0.00544 -3.09865 Item Value Threshold Converged? Maximum Force 0.051543 0.000450 NO RMS Force 0.008675 0.000300 NO Maximum Displacement 0.456958 0.001800 NO RMS Displacement 0.116029 0.001200 NO Predicted change in Energy=-1.032221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.294357 2.365247 0.098702 2 6 0 -4.960067 1.119073 -0.158558 3 1 0 -6.319995 2.682144 0.084428 4 1 0 -4.576164 3.126971 0.330381 5 1 0 -5.737199 0.407995 -0.388091 6 6 0 -0.594662 -0.243765 0.005257 7 6 0 -0.988827 1.013854 0.023787 8 1 0 0.446667 -0.501824 -0.030239 9 1 0 -1.273576 -1.072170 0.017105 10 1 0 -0.228897 1.776547 0.004008 11 6 0 -3.553578 0.553991 -0.140681 12 6 0 -2.426173 1.581675 0.039113 13 1 0 -3.489959 -0.197264 0.644863 14 1 0 -3.394411 0.032696 -1.077985 15 1 0 -2.550376 2.359163 -0.714917 16 1 0 -2.568045 2.068004 0.999187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315630 0.000000 3 H 1.073574 2.086058 0.000000 4 H 1.072240 2.101927 1.816400 0.000000 5 H 2.064924 1.078078 2.394719 3.042537 0.000000 6 C 5.376133 4.576125 6.430136 5.226847 5.198577 7 C 4.513254 3.976816 5.586432 4.174716 4.804555 8 H 6.418417 5.645932 7.479206 6.207015 6.260673 9 H 5.290479 4.292158 6.290131 5.351449 4.720064 10 H 5.100433 4.779400 6.158575 4.563868 5.689294 11 C 2.523542 1.515866 3.497539 2.808525 2.202437 12 C 2.973888 2.583349 4.046595 2.663688 3.538774 13 H 3.181290 2.130598 4.076050 3.511307 2.546257 14 H 3.230353 2.115854 4.114586 3.599246 2.470923 15 H 2.862070 2.766581 3.866949 2.405409 3.750962 16 H 2.886521 2.821810 3.910381 2.366698 3.837148 6 7 8 9 10 6 C 0.000000 7 C 1.318073 0.000000 8 H 1.073416 2.088263 0.000000 9 H 1.071129 2.105379 1.812946 0.000000 10 H 2.053155 1.076839 2.376664 3.034256 0.000000 11 C 3.068044 2.610837 4.138708 2.804942 3.545289 12 C 2.586080 1.545516 3.549506 2.893416 2.206180 13 H 2.965468 2.847491 4.005689 2.464121 3.865377 14 H 3.014704 2.821952 4.017134 2.630189 3.772559 15 H 3.334472 2.189515 4.199559 3.733647 2.499111 16 H 3.197876 2.134611 4.092948 3.535650 2.558699 11 12 13 14 15 11 C 0.000000 12 C 1.536067 0.000000 13 H 1.088812 2.159443 0.000000 14 H 1.084260 2.141198 1.740752 0.000000 15 H 2.143551 1.090172 3.044197 2.501333 0.000000 16 H 2.136074 1.085534 2.471216 3.023244 1.738746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621518 0.479866 0.071761 2 6 0 -1.899000 -0.612855 -0.049933 3 1 0 -3.694441 0.442668 0.067972 4 1 0 -2.191099 1.456322 0.176511 5 1 0 -2.401680 -1.560668 -0.155842 6 6 0 2.672807 -0.454439 0.070075 7 6 0 1.888692 0.598924 -0.043528 8 1 0 3.741024 -0.363406 0.016725 9 1 0 2.302637 -1.449365 0.212961 10 1 0 2.356885 1.557495 -0.190228 11 6 0 -0.384944 -0.684387 -0.030799 12 6 0 0.344761 0.667289 -0.028609 13 1 0 -0.074649 -1.266931 0.835151 14 1 0 -0.068878 -1.241861 -0.905411 15 1 0 -0.031198 1.258839 -0.863594 16 1 0 0.056607 1.200522 0.871954 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4612897 1.6284354 1.4536088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7796452451 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= 7.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000402 -0.001476 0.001277 Ang= 0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722906. 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) = -231.687107893 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 -0.002642638 0.001963897 -0.000765965 2 6 0.002968985 0.002168663 0.003844994 3 1 -0.000089471 -0.000137681 -0.000582781 4 1 0.000317227 -0.000292236 0.000594515 5 1 0.002132216 -0.000107267 0.000371786 6 6 -0.005617304 0.001258983 -0.000076846 7 6 -0.009450095 0.007278629 -0.007461897 8 1 0.000270675 0.001265458 0.001418362 9 1 -0.002209647 -0.000632705 -0.000571126 10 1 -0.000995697 0.001296699 0.001022403 11 6 0.002801560 -0.007832524 -0.003911465 12 6 0.003822832 -0.003395572 0.006624727 13 1 -0.000604732 0.001121861 -0.000593969 14 1 0.000581170 -0.002148006 -0.001439618 15 1 0.007260440 -0.003861150 0.000312394 16 1 0.001454479 0.002052952 0.001214488 ------------------------------------------------------------------- Cartesian Forces: Max 0.009450095 RMS 0.003318216 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 0.020531484 RMS 0.003580772 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.32D-03 DEPred=-1.03D-02 R= 4.19D-01 Trust test= 4.19D-01 RLast= 3.79D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00237 0.01250 0.01287 Eigenvalues --- 0.02681 0.02681 0.02683 0.02725 0.03597 Eigenvalues --- 0.03801 0.05185 0.05337 0.09544 0.09842 Eigenvalues --- 0.13109 0.13393 0.14928 0.15988 0.15997 Eigenvalues --- 0.16000 0.16000 0.16967 0.18987 0.19621 Eigenvalues --- 0.21999 0.22078 0.23401 0.28288 0.36517 Eigenvalues --- 0.37104 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37492 0.40434 Eigenvalues --- 0.54425 0.59683 RFO step: Lambda=-1.23238353D-03 EMin= 2.29460808D-03 Quartic linear search produced a step of -0.35142. Iteration 1 RMS(Cart)= 0.03953643 RMS(Int)= 0.00075360 Iteration 2 RMS(Cart)= 0.00111255 RMS(Int)= 0.00020885 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00020885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48618 0.00192 -0.00181 0.00422 0.00242 2.48860 R2 2.02876 0.00005 -0.00033 0.00001 -0.00032 2.02844 R3 2.02624 0.00013 0.00164 -0.00184 -0.00020 2.02604 R4 2.03727 -0.00155 0.00125 -0.00391 -0.00267 2.03460 R5 2.86457 -0.00119 -0.01492 0.02377 0.00885 2.87342 R6 2.49080 -0.00408 -0.00337 -0.00008 -0.00344 2.48735 R7 2.02846 -0.00009 -0.00003 -0.00014 -0.00018 2.02828 R8 2.02414 0.00188 0.00160 0.00118 0.00277 2.02692 R9 2.03493 0.00020 -0.00209 0.00234 0.00025 2.03518 R10 2.92060 -0.02053 -0.06196 0.01265 -0.04931 2.87129 R11 2.90275 -0.00020 -0.01042 0.01248 0.00206 2.90481 R12 2.05756 -0.00124 0.00047 -0.00355 -0.00309 2.05447 R13 2.04895 0.00236 -0.00145 0.00509 0.00363 2.05259 R14 2.06013 -0.00380 0.00098 -0.00870 -0.00773 2.05240 R15 2.05136 0.00180 -0.00201 0.00465 0.00264 2.05400 A1 2.11735 -0.00014 -0.00117 -0.00209 -0.00325 2.11410 A2 2.14714 -0.00031 -0.00317 0.00048 -0.00268 2.14445 A3 2.01870 0.00045 0.00432 0.00163 0.00594 2.02464 A4 2.07514 -0.00066 0.01637 -0.02143 -0.00515 2.06998 A5 2.19759 0.00438 0.00193 0.02850 0.03034 2.22793 A6 2.01028 -0.00372 -0.01824 -0.00669 -0.02501 1.98526 A7 2.11759 -0.00087 0.00181 -0.00688 -0.00509 2.11251 A8 2.15103 -0.00087 -0.00703 0.00161 -0.00544 2.14559 A9 2.01453 0.00175 0.00522 0.00533 0.01054 2.02507 A10 2.05385 0.00661 0.01764 0.00353 0.02045 2.07430 A11 2.25081 -0.00991 -0.02088 -0.01072 -0.03233 2.21848 A12 1.97825 0.00332 0.00295 0.00842 0.01064 1.98889 A13 2.01859 -0.00428 -0.01431 0.00372 -0.01060 2.00798 A14 1.89645 0.00063 -0.01373 -0.00766 -0.02135 1.87510 A15 1.88098 0.00189 0.01395 0.00224 0.01600 1.89698 A16 1.91165 0.00108 0.00138 -0.00840 -0.00676 1.90489 A17 1.89136 0.00169 0.00898 0.01002 0.01889 1.91026 A18 1.85811 -0.00077 0.00478 0.00013 0.00496 1.86307 A19 2.02153 -0.00722 -0.02435 0.01119 -0.01333 2.00820 A20 1.94026 -0.00355 -0.02857 -0.04060 -0.06896 1.87130 A21 1.87016 0.00224 0.01791 0.00284 0.02008 1.89024 A22 1.88869 0.00625 0.00876 0.00248 0.01163 1.90032 A23 1.88318 0.00339 0.02049 0.01804 0.03809 1.92127 A24 1.85180 -0.00050 0.00741 0.00783 0.01515 1.86695 D1 0.00076 -0.00025 -0.00239 0.00525 0.00287 0.00362 D2 -3.11927 -0.00067 -0.00701 -0.01698 -0.02399 3.13993 D3 -3.13680 -0.00032 0.00038 -0.00130 -0.00092 -3.13772 D4 0.02636 -0.00073 -0.00424 -0.02353 -0.02778 -0.00142 D5 -0.12816 0.00098 0.00496 0.02163 0.02672 -0.10143 D6 2.02935 -0.00018 -0.01283 0.00706 -0.00590 2.02344 D7 -2.24703 0.00022 -0.00734 0.00446 -0.00289 -2.24992 D8 3.03430 0.00055 0.00035 0.00030 0.00079 3.03509 D9 -1.09138 -0.00061 -0.01744 -0.01427 -0.03184 -1.12322 D10 0.91542 -0.00021 -0.01195 -0.01687 -0.02883 0.88659 D11 -0.00204 0.00073 0.00013 -0.00899 -0.00882 -0.01086 D12 3.11281 0.00172 0.02832 0.05250 0.08078 -3.08959 D13 -3.13592 0.00004 -0.00523 -0.01805 -0.02325 3.12402 D14 -0.02106 0.00102 0.02297 0.04343 0.06636 0.04530 D15 -0.12519 -0.00067 -0.04033 -0.03980 -0.08033 -0.20552 D16 -2.29011 -0.00047 -0.01418 -0.01775 -0.03176 -2.32187 D17 1.97695 0.00071 -0.01728 -0.00735 -0.02464 1.95231 D18 2.99061 0.00033 -0.01357 0.01945 0.00571 2.99632 D19 0.82569 0.00053 0.01258 0.04151 0.05428 0.87997 D20 -1.19043 0.00171 0.00948 0.05191 0.06140 -1.12903 D21 -3.11686 0.00107 0.00843 0.01022 0.01880 -3.09806 D22 -0.92538 -0.00392 -0.03843 -0.03375 -0.07220 -0.99758 D23 1.07124 0.00037 -0.01307 -0.01420 -0.02742 1.04382 D24 1.01680 0.00252 0.03510 0.02445 0.05965 1.07645 D25 -3.07490 -0.00247 -0.01176 -0.01952 -0.03135 -3.10625 D26 -1.07828 0.00182 0.01360 0.00002 0.01343 -1.06485 D27 -1.00357 0.00192 0.02342 0.02327 0.04690 -0.95667 D28 1.18791 -0.00307 -0.02345 -0.02070 -0.04410 1.14382 D29 -3.09865 0.00122 0.00191 -0.00115 0.00068 -3.09797 Item Value Threshold Converged? Maximum Force 0.020531 0.000450 NO RMS Force 0.003581 0.000300 NO Maximum Displacement 0.147108 0.001800 NO RMS Displacement 0.039716 0.001200 NO Predicted change in Energy=-1.501240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.306356 2.356744 0.109313 2 6 0 -4.937408 1.119050 -0.148055 3 1 0 -6.339861 2.645199 0.079929 4 1 0 -4.608831 3.132074 0.357891 5 1 0 -5.695994 0.395643 -0.393900 6 6 0 -0.641668 -0.237484 -0.000873 7 6 0 -0.996367 1.030034 -0.010909 8 1 0 0.393091 -0.522607 -0.001216 9 1 0 -1.351422 -1.041531 0.014076 10 1 0 -0.228005 1.784678 -0.009304 11 6 0 -3.526580 0.551937 -0.150934 12 6 0 -2.408538 1.587324 0.051087 13 1 0 -3.472324 -0.190513 0.641392 14 1 0 -3.365686 0.023757 -1.086312 15 1 0 -2.488767 2.346466 -0.721471 16 1 0 -2.534902 2.091571 1.005648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316908 0.000000 3 H 1.073406 2.085181 0.000000 4 H 1.072133 2.101478 1.819553 0.000000 5 H 2.061785 1.076666 2.387380 3.038942 0.000000 6 C 5.338678 4.507242 6.386376 5.217376 5.108966 7 C 4.511166 3.944431 5.583004 4.195769 4.757692 8 H 6.386436 5.579500 7.441385 6.205229 6.170440 9 H 5.215251 4.189713 6.203292 5.305459 4.594259 10 H 5.111847 4.758234 6.172782 4.598037 5.654754 11 C 2.548070 1.520547 3.514199 2.843814 2.188566 12 C 2.998791 2.579559 4.071269 2.705858 3.524980 13 H 3.183599 2.117700 4.071765 3.523011 2.521927 14 H 3.261679 2.133145 4.132529 3.645925 2.459283 15 H 2.937536 2.798428 3.944921 2.505368 3.768198 16 H 2.924841 2.837052 3.954892 2.409028 3.850637 6 7 8 9 10 6 C 0.000000 7 C 1.316250 0.000000 8 H 1.073322 2.083598 0.000000 9 H 1.072598 2.101921 1.820121 0.000000 10 H 2.064056 1.076973 2.389432 3.041393 0.000000 11 C 2.994732 2.578790 4.067047 2.701422 3.524245 12 C 2.540562 1.519422 3.507658 2.833680 2.190279 13 H 2.902986 2.836476 3.932514 2.369807 3.853621 14 H 2.943925 2.789759 3.950234 2.530405 3.755773 15 H 3.256967 2.113090 4.129824 3.648713 2.435946 16 H 3.165741 2.127755 4.052264 3.492874 2.538914 11 12 13 14 15 11 C 0.000000 12 C 1.537158 0.000000 13 H 1.087179 2.154253 0.000000 14 H 1.086183 2.157440 1.744204 0.000000 15 H 2.150093 1.086084 3.043196 2.509397 0.000000 16 H 2.166005 1.086932 2.493863 3.056526 1.746436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629599 0.469152 0.073466 2 6 0 -1.877069 -0.604834 -0.046953 3 1 0 -3.700674 0.401329 0.053467 4 1 0 -2.223156 1.453689 0.195778 5 1 0 -2.358174 -1.560105 -0.170259 6 6 0 2.626283 -0.467404 0.080186 7 6 0 1.877286 0.604660 -0.068804 8 1 0 3.697433 -0.399884 0.070248 9 1 0 2.217851 -1.448827 0.223217 10 1 0 2.357253 1.560874 -0.191917 11 6 0 -0.358406 -0.680282 -0.041193 12 6 0 0.360605 0.678091 -0.014689 13 1 0 -0.064193 -1.256484 0.832528 14 1 0 -0.034629 -1.243961 -0.911380 15 1 0 0.036407 1.264084 -0.869724 16 1 0 0.077292 1.232984 0.875956 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3947835 1.6534614 1.4732522 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 216.5454785356 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= 7.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000387 0.000732 0.000084 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722948. 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) = -231.688537190 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001502440 -0.000887275 -0.000076589 2 6 0.002030574 -0.000624075 -0.002228063 3 1 0.000019405 -0.000113488 0.000238627 4 1 0.000428227 0.000384695 -0.000064497 5 1 -0.000183217 -0.000295753 0.000562362 6 6 0.000006256 0.000046204 -0.000948604 7 6 -0.002442148 -0.000073792 0.006599661 8 1 0.000040394 -0.000296301 -0.001040469 9 1 -0.000132593 0.000028872 0.000065211 10 1 -0.000101407 -0.000202809 -0.000942281 11 6 -0.001807508 0.001194470 0.004280451 12 6 0.002415570 0.000191042 -0.006211847 13 1 0.000460601 -0.000769874 -0.000492506 14 1 0.000041157 0.000911226 -0.000082245 15 1 -0.001900286 0.001072528 0.000568448 16 1 -0.000377467 -0.000565670 -0.000227658 ------------------------------------------------------------------- Cartesian Forces: Max 0.006599661 RMS 0.001713252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004099225 RMS 0.001071855 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 3 4 5 DE= -1.43D-03 DEPred=-1.50D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.4270D+00 7.3434D-01 Trust test= 9.52D-01 RLast= 2.45D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00231 0.00237 0.01260 0.01392 Eigenvalues --- 0.02669 0.02681 0.02683 0.02758 0.03681 Eigenvalues --- 0.04072 0.05127 0.05339 0.09655 0.10117 Eigenvalues --- 0.13054 0.13386 0.14932 0.15953 0.15999 Eigenvalues --- 0.16000 0.16039 0.16932 0.19364 0.20907 Eigenvalues --- 0.22068 0.22197 0.24310 0.28522 0.35521 Eigenvalues --- 0.37161 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37355 0.37550 0.37889 Eigenvalues --- 0.54408 0.59693 RFO step: Lambda=-6.93207976D-04 EMin= 2.29478591D-03 Quartic linear search produced a step of -0.19610. Iteration 1 RMS(Cart)= 0.07669177 RMS(Int)= 0.00253948 Iteration 2 RMS(Cart)= 0.00397917 RMS(Int)= 0.00011780 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00011764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48860 -0.00111 -0.00047 0.00048 0.00000 2.48860 R2 2.02844 -0.00006 0.00006 0.00000 0.00006 2.02850 R3 2.02604 0.00054 0.00004 0.00072 0.00076 2.02679 R4 2.03460 0.00020 0.00052 -0.00105 -0.00053 2.03408 R5 2.87342 -0.00410 -0.00173 -0.00852 -0.01025 2.86317 R6 2.48735 0.00018 0.00068 -0.00020 0.00048 2.48783 R7 2.02828 0.00012 0.00003 0.00010 0.00013 2.02842 R8 2.02692 0.00007 -0.00054 0.00090 0.00036 2.02727 R9 2.03518 -0.00022 -0.00005 0.00008 0.00003 2.03521 R10 2.87129 -0.00241 0.00967 -0.01755 -0.00788 2.86341 R11 2.90481 -0.00196 -0.00040 -0.00261 -0.00302 2.90179 R12 2.05447 0.00019 0.00061 -0.00078 -0.00018 2.05429 R13 2.05259 -0.00037 -0.00071 0.00079 0.00008 2.05267 R14 2.05240 0.00049 0.00152 -0.00185 -0.00034 2.05206 R15 2.05400 -0.00042 -0.00052 0.00048 -0.00004 2.05396 A1 2.11410 -0.00001 0.00064 0.00016 0.00080 2.11489 A2 2.14445 -0.00008 0.00053 -0.00095 -0.00043 2.14403 A3 2.02464 0.00008 -0.00117 0.00079 -0.00038 2.02426 A4 2.06998 0.00147 0.00101 0.00257 0.00358 2.07356 A5 2.22793 -0.00289 -0.00595 -0.00134 -0.00730 2.22063 A6 1.98526 0.00142 0.00491 -0.00120 0.00370 1.98896 A7 2.11251 0.00044 0.00100 -0.00007 0.00088 2.11338 A8 2.14559 -0.00034 0.00107 -0.00164 -0.00062 2.14497 A9 2.02507 -0.00010 -0.00207 0.00181 -0.00031 2.02477 A10 2.07430 0.00023 -0.00401 0.00446 -0.00004 2.07426 A11 2.21848 -0.00059 0.00634 -0.00806 -0.00220 2.21628 A12 1.98889 0.00043 -0.00209 0.00628 0.00371 1.99260 A13 2.00798 -0.00224 0.00208 -0.00856 -0.00646 2.00152 A14 1.87510 0.00127 0.00419 0.00614 0.01039 1.88549 A15 1.89698 0.00046 -0.00314 0.00128 -0.00192 1.89506 A16 1.90489 0.00069 0.00132 0.00330 0.00471 1.90960 A17 1.91026 0.00025 -0.00371 -0.00160 -0.00534 1.90492 A18 1.86307 -0.00030 -0.00097 0.00012 -0.00086 1.86221 A19 2.00820 -0.00240 0.00261 -0.00774 -0.00508 2.00312 A20 1.87130 0.00238 0.01352 0.00232 0.01588 1.88718 A21 1.89024 0.00064 -0.00394 0.00001 -0.00404 1.88620 A22 1.90032 0.00025 -0.00228 0.00968 0.00770 1.90803 A23 1.92127 -0.00020 -0.00747 -0.00313 -0.01058 1.91069 A24 1.86695 -0.00051 -0.00297 -0.00060 -0.00347 1.86348 D1 0.00362 0.00006 -0.00056 -0.00202 -0.00260 0.00103 D2 3.13993 0.00039 0.00470 0.00690 0.01162 -3.13164 D3 -3.13772 -0.00001 0.00018 -0.00554 -0.00537 3.14009 D4 -0.00142 0.00033 0.00545 0.00338 0.00884 0.00742 D5 -0.10143 -0.00033 -0.00524 0.06427 0.05907 -0.04236 D6 2.02344 0.00002 0.00116 0.06744 0.06858 2.09202 D7 -2.24992 0.00057 0.00057 0.07144 0.07202 -2.17790 D8 3.03509 -0.00001 -0.00015 0.07284 0.07270 3.10779 D9 -1.12322 0.00034 0.00624 0.07601 0.08221 -1.04101 D10 0.88659 0.00089 0.00565 0.08001 0.08566 0.97225 D11 -0.01086 -0.00018 0.00173 0.01567 0.01739 0.00653 D12 -3.08959 -0.00164 -0.01584 -0.04025 -0.05609 3.13751 D13 3.12402 0.00068 0.00456 0.03299 0.03754 -3.12162 D14 0.04530 -0.00079 -0.01301 -0.02293 -0.03594 0.00936 D15 -0.20552 0.00165 0.01575 0.13365 0.14929 -0.05623 D16 -2.32187 0.00113 0.00623 0.12456 0.13093 -2.19095 D17 1.95231 0.00020 0.00483 0.12407 0.12888 2.08119 D18 2.99632 0.00025 -0.00112 0.08008 0.07884 3.07517 D19 0.87997 -0.00026 -0.01064 0.07099 0.06048 0.94045 D20 -1.12903 -0.00120 -0.01204 0.07050 0.05844 -1.07059 D21 -3.09806 -0.00043 -0.00369 -0.00090 -0.00461 -3.10268 D22 -0.99758 0.00122 0.01416 0.00410 0.01830 -0.97928 D23 1.04382 0.00064 0.00538 0.00725 0.01255 1.05636 D24 1.07645 -0.00106 -0.01170 -0.00550 -0.01720 1.05925 D25 -3.10625 0.00059 0.00615 -0.00051 0.00571 -3.10054 D26 -1.06485 0.00000 -0.00263 0.00265 -0.00005 -1.06490 D27 -0.95667 -0.00123 -0.00920 -0.00662 -0.01581 -0.97248 D28 1.14382 0.00042 0.00865 -0.00163 0.00710 1.15092 D29 -3.09797 -0.00017 -0.00013 0.00153 0.00134 -3.09663 Item Value Threshold Converged? Maximum Force 0.004099 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.313215 0.001800 NO RMS Displacement 0.076825 0.001200 NO Predicted change in Energy=-4.908215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.287197 2.361967 0.046813 2 6 0 -4.929857 1.105802 -0.122325 3 1 0 -6.319917 2.653873 0.023406 4 1 0 -4.579890 3.150107 0.216756 5 1 0 -5.694779 0.366674 -0.287223 6 6 0 -0.654518 -0.229145 -0.061884 7 6 0 -1.006058 1.034645 0.049621 8 1 0 0.379300 -0.517354 -0.079866 9 1 0 -1.366782 -1.026322 -0.151671 10 1 0 -0.235711 1.784243 0.117216 11 6 0 -3.523549 0.542287 -0.103747 12 6 0 -2.415826 1.589063 0.083766 13 1 0 -3.465837 -0.192010 0.695772 14 1 0 -3.353296 0.006012 -1.032890 15 1 0 -2.500579 2.344695 -0.691493 16 1 0 -2.555126 2.097803 1.034109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316909 0.000000 3 H 1.073437 2.085672 0.000000 4 H 1.072534 2.101579 1.819705 0.000000 5 H 2.063710 1.076386 2.391353 3.040472 0.000000 6 C 5.309180 4.479314 6.357343 5.187054 5.080354 7 C 4.482181 3.928209 5.555150 4.156367 4.748026 8 H 6.357337 5.551900 7.412615 6.175097 6.141575 9 H 5.185514 4.152387 6.173171 5.282268 4.548667 10 H 5.084903 4.748965 6.146757 4.554930 5.654600 11 C 2.538574 1.515123 3.506371 2.831838 2.186034 12 C 2.973805 2.568339 4.047146 2.671650 3.519005 13 H 3.203326 2.120602 4.086184 3.555322 2.499317 14 H 3.233614 2.127020 4.114337 3.598817 2.483675 15 H 2.882817 2.785713 3.897950 2.407725 3.778745 16 H 2.916976 2.821480 3.937561 2.423856 3.821013 6 7 8 9 10 6 C 0.000000 7 C 1.316503 0.000000 8 H 1.073391 2.084391 0.000000 9 H 1.072786 2.101957 1.820167 0.000000 10 H 2.064270 1.076987 2.390488 3.041529 0.000000 11 C 2.971228 2.569766 4.044211 2.667297 3.521528 12 C 2.535606 1.515253 3.503784 2.827749 2.189091 13 H 2.911861 2.823599 3.936057 2.412523 3.830669 14 H 2.877769 2.781986 3.887730 2.405930 3.768845 15 H 3.229396 2.121102 4.105985 3.597312 2.469361 16 H 3.198155 2.121116 4.085443 3.546603 2.513702 11 12 13 14 15 11 C 0.000000 12 C 1.535562 0.000000 13 H 1.087085 2.156223 0.000000 14 H 1.086225 2.152167 1.743603 0.000000 15 H 2.154202 1.085904 3.048130 2.512592 0.000000 16 H 2.156893 1.086909 2.487391 3.047155 1.744027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.613474 0.471117 0.008334 2 6 0 -1.865538 -0.612409 -0.020144 3 1 0 -3.684932 0.407190 -0.004301 4 1 0 -2.202262 1.460919 0.047375 5 1 0 -2.347209 -1.574279 -0.057642 6 6 0 2.611433 -0.471072 0.011656 7 6 0 1.866353 0.613891 -0.018203 8 1 0 3.682625 -0.408773 -0.017246 9 1 0 2.198675 -1.460394 0.053414 10 1 0 2.349505 1.574518 -0.078700 11 6 0 -0.352243 -0.682650 0.004408 12 6 0 0.352884 0.681427 0.010790 13 1 0 -0.055832 -1.246713 0.885162 14 1 0 -0.018186 -1.252297 -0.858026 15 1 0 0.024000 1.259918 -0.847331 16 1 0 0.057128 1.238087 0.896245 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3525127 1.6751878 1.4863365 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1196261133 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= 7.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000687 0.000085 -0.000403 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722892. 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) = -231.688994650 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 0.000554215 -0.000591431 -0.000030182 2 6 0.000149769 -0.000120030 0.000212463 3 1 0.000055455 -0.000052578 -0.000201068 4 1 -0.000041095 0.000059099 0.000025967 5 1 -0.000428748 -0.000049794 -0.000021118 6 6 0.000207860 0.000167236 -0.000931126 7 6 -0.000617181 -0.000169537 -0.000990612 8 1 -0.000013925 -0.000175097 0.000151061 9 1 0.000191823 0.000068477 0.000754574 10 1 -0.000131613 -0.000246256 0.000986417 11 6 -0.000194122 0.001229278 0.000590922 12 6 0.001306260 -0.000621088 0.000450425 13 1 0.000453091 0.000022685 -0.000184952 14 1 -0.000423349 0.000173462 -0.000299544 15 1 -0.000428056 0.000133815 -0.000333040 16 1 -0.000640384 0.000171761 -0.000180186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306260 RMS 0.000468586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849355 RMS 0.000294192 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 3 4 5 6 DE= -4.57D-04 DEPred=-4.91D-04 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 1.4270D+00 9.9767D-01 Trust test= 9.32D-01 RLast= 3.33D-01 DXMaxT set to 9.98D-01 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00230 0.00269 0.01260 0.01685 Eigenvalues --- 0.02674 0.02683 0.02720 0.02933 0.03713 Eigenvalues --- 0.04199 0.05161 0.05319 0.09575 0.10084 Eigenvalues --- 0.12960 0.13375 0.14924 0.15908 0.16000 Eigenvalues --- 0.16004 0.16043 0.16978 0.19320 0.20969 Eigenvalues --- 0.22048 0.22274 0.24334 0.28711 0.34716 Eigenvalues --- 0.37154 0.37172 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37374 0.37595 0.37774 Eigenvalues --- 0.54557 0.59443 RFO step: Lambda=-1.87096683D-04 EMin= 1.81864313D-03 Quartic linear search produced a step of 0.01690. Iteration 1 RMS(Cart)= 0.03424669 RMS(Int)= 0.00066459 Iteration 2 RMS(Cart)= 0.00083582 RMS(Int)= 0.00002193 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00002193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48860 -0.00074 0.00000 -0.00124 -0.00124 2.48736 R2 2.02850 -0.00006 0.00000 -0.00011 -0.00011 2.02839 R3 2.02679 0.00002 0.00001 0.00014 0.00015 2.02695 R4 2.03408 0.00034 -0.00001 0.00058 0.00057 2.03465 R5 2.86317 -0.00055 -0.00017 -0.00405 -0.00422 2.85894 R6 2.48783 0.00005 0.00001 -0.00001 -0.00001 2.48782 R7 2.02842 0.00003 0.00000 0.00011 0.00011 2.02853 R8 2.02727 -0.00024 0.00001 -0.00047 -0.00047 2.02681 R9 2.03521 -0.00020 0.00000 -0.00037 -0.00037 2.03484 R10 2.86341 -0.00021 -0.00013 -0.00361 -0.00374 2.85967 R11 2.90179 -0.00056 -0.00005 -0.00200 -0.00205 2.89974 R12 2.05429 -0.00013 0.00000 -0.00046 -0.00047 2.05383 R13 2.05267 0.00010 0.00000 0.00065 0.00065 2.05331 R14 2.05206 0.00036 -0.00001 0.00054 0.00053 2.05260 R15 2.05396 0.00000 0.00000 0.00034 0.00034 2.05430 A1 2.11489 -0.00014 0.00001 -0.00055 -0.00054 2.11435 A2 2.14403 0.00014 -0.00001 0.00090 0.00089 2.14491 A3 2.02426 0.00000 -0.00001 -0.00034 -0.00035 2.02392 A4 2.07356 0.00003 0.00006 -0.00021 -0.00016 2.07340 A5 2.22063 -0.00061 -0.00012 -0.00413 -0.00426 2.21638 A6 1.98896 0.00057 0.00006 0.00439 0.00445 1.99341 A7 2.11338 0.00017 0.00001 0.00104 0.00097 2.11435 A8 2.14497 -0.00002 -0.00001 0.00011 0.00002 2.14499 A9 2.02477 -0.00015 -0.00001 -0.00088 -0.00097 2.02380 A10 2.07426 -0.00027 0.00000 -0.00144 -0.00150 2.07276 A11 2.21628 0.00049 -0.00004 0.00154 0.00144 2.21772 A12 1.99260 -0.00021 0.00006 0.00007 0.00007 1.99267 A13 2.00152 0.00036 -0.00011 0.00037 0.00026 2.00178 A14 1.88549 0.00022 0.00018 0.00491 0.00509 1.89057 A15 1.89506 -0.00044 -0.00003 -0.00354 -0.00357 1.89149 A16 1.90960 -0.00043 0.00008 -0.00201 -0.00193 1.90767 A17 1.90492 0.00018 -0.00009 0.00031 0.00021 1.90513 A18 1.86221 0.00009 -0.00001 -0.00005 -0.00006 1.86215 A19 2.00312 -0.00002 -0.00009 -0.00077 -0.00086 2.00226 A20 1.88718 0.00035 0.00027 0.00641 0.00667 1.89386 A21 1.88620 0.00036 -0.00007 0.00271 0.00264 1.88884 A22 1.90803 -0.00024 0.00013 -0.00028 -0.00016 1.90787 A23 1.91069 -0.00041 -0.00018 -0.00600 -0.00618 1.90451 A24 1.86348 -0.00002 -0.00006 -0.00204 -0.00212 1.86136 D1 0.00103 -0.00011 -0.00004 -0.00202 -0.00207 -0.00104 D2 -3.13164 -0.00023 0.00020 -0.00935 -0.00915 -3.14079 D3 3.14009 0.00004 -0.00009 0.00266 0.00256 -3.14053 D4 0.00742 -0.00008 0.00015 -0.00467 -0.00452 0.00291 D5 -0.04236 0.00020 0.00100 0.03493 0.03593 -0.00643 D6 2.09202 0.00005 0.00116 0.03627 0.03743 2.12945 D7 -2.17790 0.00005 0.00122 0.03695 0.03817 -2.13973 D8 3.10779 0.00009 0.00123 0.02792 0.02914 3.13693 D9 -1.04101 -0.00006 0.00139 0.02925 0.03064 -1.01037 D10 0.97225 -0.00007 0.00145 0.02994 0.03138 1.00363 D11 0.00653 -0.00007 0.00029 -0.00798 -0.00768 -0.00115 D12 3.13751 0.00036 -0.00095 0.01340 0.01245 -3.13323 D13 -3.12162 -0.00085 0.00063 -0.03274 -0.03210 3.12947 D14 0.00936 -0.00041 -0.00061 -0.01136 -0.01197 -0.00262 D15 -0.05623 -0.00005 0.00252 0.05413 0.05665 0.00042 D16 -2.19095 0.00002 0.00221 0.05019 0.05240 -2.13855 D17 2.08119 -0.00032 0.00218 0.04788 0.05005 2.13124 D18 3.07517 0.00037 0.00133 0.07464 0.07598 -3.13204 D19 0.94045 0.00044 0.00102 0.07070 0.07173 1.01218 D20 -1.07059 0.00010 0.00099 0.06840 0.06938 -1.00121 D21 -3.10268 -0.00004 -0.00008 -0.05094 -0.05102 3.12949 D22 -0.97928 0.00021 0.00031 -0.04334 -0.04303 -1.02231 D23 1.05636 -0.00018 0.00021 -0.04938 -0.04917 1.00720 D24 1.05925 -0.00025 -0.00029 -0.05608 -0.05636 1.00288 D25 -3.10054 0.00000 0.00010 -0.04847 -0.04838 3.13427 D26 -1.06490 -0.00039 0.00000 -0.05451 -0.05451 -1.11941 D27 -0.97248 -0.00022 -0.00027 -0.05506 -0.05533 -1.02781 D28 1.15092 0.00003 0.00012 -0.04746 -0.04734 1.10358 D29 -3.09663 -0.00036 0.00002 -0.05350 -0.05348 3.13308 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.152470 0.001800 NO RMS Displacement 0.034242 0.001200 NO Predicted change in Energy=-9.902944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.281129 2.359581 0.052251 2 6 0 -4.929344 1.100474 -0.100793 3 1 0 -6.313952 2.651821 0.048357 4 1 0 -4.569646 3.151173 0.185203 5 1 0 -5.699159 0.358961 -0.230415 6 6 0 -0.656555 -0.227342 -0.069177 7 6 0 -1.009852 1.033904 0.063538 8 1 0 0.375972 -0.520018 -0.046249 9 1 0 -1.366757 -1.021075 -0.195430 10 1 0 -0.241157 1.775886 0.197900 11 6 0 -3.522702 0.543725 -0.115646 12 6 0 -2.416390 1.592151 0.061807 13 1 0 -3.441644 -0.200882 0.671886 14 1 0 -3.371105 0.021095 -1.056128 15 1 0 -2.492647 2.332318 -0.729483 16 1 0 -2.573552 2.120568 0.998739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316254 0.000000 3 H 1.073379 2.084721 0.000000 4 H 1.072616 2.101558 1.819529 0.000000 5 H 2.063281 1.076688 2.390165 3.040557 0.000000 6 C 5.300339 4.474463 6.348979 5.176036 5.079134 7 C 4.472287 3.923500 5.545391 4.143641 4.746741 8 H 6.348589 5.547553 7.404364 6.163631 6.141151 9 H 5.178078 4.147523 6.166388 5.273617 4.547024 10 H 5.075750 4.745998 6.137465 4.541739 5.655167 11 C 2.533296 1.512888 3.501720 2.825843 2.187298 12 C 2.965766 2.565760 4.039068 2.661257 3.518909 13 H 3.213039 2.122219 4.095956 3.570088 2.494783 14 H 3.216397 2.122695 4.098897 3.574184 2.493149 15 H 2.896115 2.801818 3.912735 2.412695 3.798016 16 H 2.878183 2.792726 3.895645 2.389221 3.792558 6 7 8 9 10 6 C 0.000000 7 C 1.316500 0.000000 8 H 1.073451 2.085002 0.000000 9 H 1.072539 2.101758 1.819456 0.000000 10 H 2.063203 1.076793 2.389902 3.040507 0.000000 11 C 2.968417 2.566476 4.041785 2.665157 3.519244 12 C 2.534705 1.513272 3.502887 2.827870 2.187217 13 H 2.882117 2.794351 3.897661 2.393765 3.791490 14 H 2.899064 2.802667 3.918321 2.417504 3.801112 15 H 3.218554 2.124486 4.102634 3.577441 2.497772 16 H 3.213721 2.121462 4.094434 3.571039 2.490024 11 12 13 14 15 11 C 0.000000 12 C 1.534475 0.000000 13 H 1.086838 2.153674 0.000000 14 H 1.086567 2.151622 1.743640 0.000000 15 H 2.153341 1.086187 3.046561 2.494020 0.000000 16 H 2.151552 1.087090 2.499910 3.044069 1.743024 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.607135 0.471804 0.010107 2 6 0 -1.863458 -0.614175 -0.000797 3 1 0 -3.678764 0.410748 0.015273 4 1 0 -2.193170 1.461315 0.012480 5 1 0 -2.348911 -1.575209 -0.003525 6 6 0 2.608701 -0.470876 0.007946 7 6 0 1.862878 0.613942 -0.001502 8 1 0 3.680210 -0.407821 0.021716 9 1 0 2.196653 -1.461097 0.012423 10 1 0 2.347124 1.575677 0.005917 11 6 0 -0.352127 -0.682403 -0.008117 12 6 0 0.351140 0.681424 -0.010811 13 1 0 -0.031542 -1.250183 0.861405 14 1 0 -0.038971 -1.246773 -0.882216 15 1 0 0.036541 1.246104 -0.883718 16 1 0 0.030831 1.248948 0.859295 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3516950 1.6806195 1.4903863 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3121915142 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= 7.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000437 -0.000034 -0.000025 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722892. 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) = -231.689054165 A.U. after 10 cycles NFock= 10 Conv=0.91D-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 -0.000278048 0.000409654 -0.000187660 2 6 -0.000325696 -0.000011420 0.000079135 3 1 -0.000019637 0.000023924 0.000035285 4 1 -0.000148640 -0.000057185 0.000053323 5 1 -0.000031319 -0.000041503 -0.000011650 6 6 0.000056978 -0.000143960 0.000705537 7 6 0.000384642 -0.000071558 0.000394723 8 1 -0.000019958 0.000046554 -0.000244215 9 1 0.000082361 0.000064110 -0.000477317 10 1 0.000017532 0.000065067 -0.000475352 11 6 0.000325322 -0.000136617 -0.000328656 12 6 -0.000234956 -0.000151033 0.001081888 13 1 0.000028426 0.000151416 -0.000016521 14 1 -0.000115871 -0.000211808 -0.000086940 15 1 0.000088254 0.000080516 -0.000356889 16 1 0.000190610 -0.000016158 -0.000164689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081888 RMS 0.000272502 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 0.000865652 RMS 0.000247767 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 4 5 6 7 DE= -5.95D-05 DEPred=-9.90D-05 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 1.6779D+00 7.1222D-01 Trust test= 6.01D-01 RLast= 2.37D-01 DXMaxT set to 9.98D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00171 0.00231 0.00276 0.01258 0.01727 Eigenvalues --- 0.02658 0.02684 0.02736 0.03553 0.03730 Eigenvalues --- 0.04201 0.05166 0.05343 0.09595 0.10100 Eigenvalues --- 0.12823 0.13383 0.14965 0.15920 0.15999 Eigenvalues --- 0.16000 0.16040 0.16973 0.19264 0.21051 Eigenvalues --- 0.22051 0.22325 0.24832 0.28794 0.35898 Eigenvalues --- 0.37152 0.37172 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37266 0.37385 0.37598 0.38848 Eigenvalues --- 0.54575 0.59779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.00784297D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73073 0.26927 Iteration 1 RMS(Cart)= 0.01242439 RMS(Int)= 0.00004523 Iteration 2 RMS(Cart)= 0.00008665 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48736 0.00047 0.00033 0.00018 0.00051 2.48787 R2 2.02839 0.00003 0.00003 -0.00001 0.00002 2.02841 R3 2.02695 -0.00013 -0.00004 -0.00019 -0.00023 2.02672 R4 2.03465 0.00005 -0.00015 0.00040 0.00025 2.03489 R5 2.85894 0.00087 0.00114 0.00103 0.00217 2.86111 R6 2.48782 0.00007 0.00000 0.00011 0.00011 2.48794 R7 2.02853 -0.00004 -0.00003 -0.00004 -0.00007 2.02846 R8 2.02681 -0.00005 0.00013 -0.00027 -0.00015 2.02666 R9 2.03484 0.00000 0.00010 -0.00023 -0.00013 2.03472 R10 2.85967 0.00050 0.00101 -0.00058 0.00043 2.86009 R11 2.89974 0.00037 0.00055 -0.00005 0.00051 2.90024 R12 2.05383 -0.00011 0.00013 -0.00040 -0.00027 2.05356 R13 2.05331 0.00016 -0.00017 0.00046 0.00028 2.05360 R14 2.05260 0.00031 -0.00014 0.00090 0.00076 2.05335 R15 2.05430 -0.00018 -0.00009 -0.00034 -0.00043 2.05387 A1 2.11435 -0.00002 0.00015 -0.00040 -0.00025 2.11410 A2 2.14491 0.00009 -0.00024 0.00070 0.00046 2.14537 A3 2.02392 -0.00007 0.00009 -0.00030 -0.00020 2.02372 A4 2.07340 -0.00031 0.00004 -0.00079 -0.00075 2.07265 A5 2.21638 0.00064 0.00115 0.00077 0.00192 2.21830 A6 1.99341 -0.00033 -0.00120 0.00003 -0.00117 1.99224 A7 2.11435 -0.00003 -0.00026 0.00031 0.00005 2.11440 A8 2.14499 0.00006 -0.00001 0.00010 0.00009 2.14508 A9 2.02380 -0.00002 0.00026 -0.00035 -0.00009 2.02370 A10 2.07276 -0.00011 0.00040 -0.00041 -0.00001 2.07275 A11 2.21772 0.00024 -0.00039 0.00102 0.00063 2.21835 A12 1.99267 -0.00013 -0.00002 -0.00057 -0.00059 1.99208 A13 2.00178 0.00063 -0.00007 0.00227 0.00220 2.00398 A14 1.89057 -0.00011 -0.00137 0.00095 -0.00042 1.89015 A15 1.89149 -0.00035 0.00096 -0.00234 -0.00138 1.89011 A16 1.90767 -0.00032 0.00052 -0.00228 -0.00176 1.90591 A17 1.90513 0.00004 -0.00006 0.00151 0.00145 1.90659 A18 1.86215 0.00006 0.00002 -0.00028 -0.00026 1.86189 A19 2.00226 0.00046 0.00023 0.00071 0.00094 2.00320 A20 1.89386 -0.00031 -0.00180 -0.00106 -0.00286 1.89100 A21 1.88884 -0.00015 -0.00071 0.00203 0.00132 1.89015 A22 1.90787 -0.00018 0.00004 -0.00207 -0.00203 1.90584 A23 1.90451 0.00007 0.00166 0.00031 0.00197 1.90648 A24 1.86136 0.00009 0.00057 0.00009 0.00066 1.86202 D1 -0.00104 0.00005 0.00056 0.00115 0.00171 0.00067 D2 -3.14079 0.00001 0.00246 -0.00446 -0.00199 3.14040 D3 -3.14053 -0.00004 -0.00069 0.00099 0.00030 -3.14023 D4 0.00291 -0.00008 0.00122 -0.00463 -0.00341 -0.00050 D5 -0.00643 0.00014 -0.00967 0.01866 0.00898 0.00255 D6 2.12945 0.00008 -0.01008 0.01797 0.00789 2.13734 D7 -2.13973 -0.00009 -0.01028 0.01692 0.00664 -2.13309 D8 3.13693 0.00010 -0.00785 0.01327 0.00542 -3.14083 D9 -1.01037 0.00004 -0.00825 0.01258 0.00433 -1.00604 D10 1.00363 -0.00013 -0.00845 0.01152 0.00308 1.00671 D11 -0.00115 -0.00007 0.00207 -0.00163 0.00044 -0.00071 D12 -3.13323 -0.00035 -0.00335 -0.00695 -0.01030 3.13966 D13 3.12947 0.00055 0.00864 0.00534 0.01399 -3.13973 D14 -0.00262 0.00027 0.00322 0.00002 0.00325 0.00063 D15 0.00042 -0.00001 -0.01525 0.01913 0.00387 0.00429 D16 -2.13855 0.00014 -0.01411 0.02214 0.00803 -2.13052 D17 2.13124 0.00028 -0.01348 0.02152 0.00805 2.13929 D18 -3.13204 -0.00028 -0.02046 0.01401 -0.00645 -3.13849 D19 1.01218 -0.00013 -0.01931 0.01702 -0.00229 1.00989 D20 -1.00121 0.00001 -0.01868 0.01641 -0.00227 -1.00348 D21 3.12949 0.00020 0.01374 -0.00193 0.01180 3.14129 D22 -1.02231 -0.00002 0.01159 -0.00441 0.00718 -1.01513 D23 1.00720 0.00003 0.01324 -0.00529 0.00795 1.01514 D24 1.00288 0.00014 0.01518 -0.00302 0.01215 1.01504 D25 3.13427 -0.00008 0.01303 -0.00550 0.00753 -3.14138 D26 -1.11941 -0.00003 0.01468 -0.00638 0.00830 -1.11111 D27 -1.02781 0.00022 0.01490 -0.00226 0.01264 -1.01517 D28 1.10358 0.00000 0.01275 -0.00474 0.00802 1.11159 D29 3.13308 0.00005 0.01440 -0.00562 0.00878 -3.14132 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.040931 0.001800 NO RMS Displacement 0.012416 0.001200 NO Predicted change in Energy=-1.760067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.284923 2.361973 0.040243 2 6 0 -4.930632 1.101641 -0.098597 3 1 0 -6.318234 2.652341 0.029384 4 1 0 -4.575622 3.156036 0.169074 5 1 0 -5.699440 0.358362 -0.225133 6 6 0 -0.654445 -0.227882 -0.076801 7 6 0 -1.008129 1.031885 0.068887 8 1 0 0.378677 -0.519084 -0.067909 9 1 0 -1.364230 -1.020327 -0.212488 10 1 0 -0.239089 1.774147 0.199134 11 6 0 -3.523012 0.544083 -0.105155 12 6 0 -2.414793 1.590391 0.075193 13 1 0 -3.446198 -0.197731 0.685237 14 1 0 -3.369056 0.017450 -1.043191 15 1 0 -2.491786 2.332212 -0.715024 16 1 0 -2.568705 2.116843 1.013505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316524 0.000000 3 H 1.073388 2.084823 0.000000 4 H 1.072493 2.101956 1.819318 0.000000 5 H 2.063178 1.076819 2.389565 3.040615 0.000000 6 C 5.306824 4.478156 6.354956 5.185266 5.081108 7 C 4.478942 3.926697 5.551995 4.153199 4.748524 8 H 6.355199 5.551257 7.410534 6.173147 6.143137 9 H 5.184174 4.151499 6.171640 5.282105 4.549175 10 H 5.082443 4.748840 6.144594 4.551487 5.656843 11 C 2.535783 1.514037 3.503729 2.829397 2.187629 12 C 2.972239 2.568759 4.045576 2.670063 3.520936 13 H 3.216988 2.122806 4.098980 3.576279 2.493012 14 H 3.215768 2.122793 4.097648 3.574368 2.493217 15 H 2.893601 2.800403 3.911307 2.408877 3.798041 16 H 2.895716 2.801090 3.913339 2.412613 3.798418 6 7 8 9 10 6 C 0.000000 7 C 1.316561 0.000000 8 H 1.073415 2.085054 0.000000 9 H 1.072462 2.101798 1.819305 0.000000 10 H 2.063197 1.076726 2.389949 3.040470 0.000000 11 C 2.970759 2.567660 4.044118 2.668191 3.519915 12 C 2.535359 1.513497 3.503404 2.828832 2.186965 13 H 2.894044 2.799290 3.911542 2.411880 3.796069 14 H 2.891921 2.799959 3.909545 2.405488 3.798163 15 H 3.215157 2.122877 4.097342 3.572597 2.494347 16 H 3.217281 2.122459 4.099345 3.577102 2.491536 11 12 13 14 15 11 C 0.000000 12 C 1.534743 0.000000 13 H 1.086695 2.152517 0.000000 14 H 1.086718 2.153031 1.743478 0.000000 15 H 2.152388 1.086587 3.045036 2.497082 0.000000 16 H 2.153063 1.086862 2.497000 3.045983 1.743592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611584 0.470828 -0.002097 2 6 0 -1.865008 -0.613537 0.001326 3 1 0 -3.683062 0.406830 -0.002987 4 1 0 -2.200599 1.461447 -0.004775 5 1 0 -2.348827 -1.575544 0.002611 6 6 0 2.610895 -0.471555 -0.002018 7 6 0 1.865087 0.613383 0.001390 8 1 0 3.682465 -0.408659 -0.002966 9 1 0 2.198915 -1.461721 -0.006315 10 1 0 2.349463 1.575003 0.003901 11 6 0 -0.352473 -0.680953 0.001533 12 6 0 0.353145 0.681962 0.000773 13 1 0 -0.036294 -1.246602 0.873874 14 1 0 -0.036172 -1.248431 -0.869603 15 1 0 0.036795 1.247584 -0.871388 16 1 0 0.036947 1.249323 0.872204 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3624330 1.6767051 1.4874498 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2003763862 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= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 0.000009 0.000009 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722892. 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) = -231.689069684 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000023367 -0.000030965 -0.000022514 2 6 0.000010291 0.000136159 -0.000151320 3 1 -0.000017209 0.000008608 0.000021132 4 1 0.000029336 -0.000010298 0.000038000 5 1 0.000051695 -0.000020234 0.000067464 6 6 0.000024408 0.000089354 -0.000168187 7 6 0.000282970 -0.000169359 -0.000127239 8 1 -0.000007387 0.000014931 0.000084124 9 1 -0.000022654 -0.000038700 0.000081190 10 1 0.000031405 0.000028456 0.000043735 11 6 0.000001121 -0.000141435 0.000131476 12 6 -0.000413419 0.000098838 0.000161835 13 1 -0.000033622 -0.000065570 0.000005762 14 1 -0.000023976 0.000001285 -0.000022621 15 1 0.000125046 0.000121089 -0.000063513 16 1 -0.000014640 -0.000022159 -0.000079323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413419 RMS 0.000104875 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 0.000315103 RMS 0.000063362 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 4 5 6 7 8 DE= -1.55D-05 DEPred=-1.76D-05 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 1.6779D+00 1.2166D-01 Trust test= 8.82D-01 RLast= 4.06D-02 DXMaxT set to 9.98D-01 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00186 0.00231 0.00279 0.01310 0.01697 Eigenvalues --- 0.02650 0.02696 0.02736 0.03669 0.03954 Eigenvalues --- 0.04190 0.05182 0.05360 0.09595 0.10121 Eigenvalues --- 0.12684 0.13657 0.14937 0.15905 0.16000 Eigenvalues --- 0.16013 0.16070 0.17002 0.19390 0.21044 Eigenvalues --- 0.22025 0.22796 0.25537 0.28766 0.35385 Eigenvalues --- 0.36929 0.37169 0.37184 0.37230 0.37230 Eigenvalues --- 0.37231 0.37245 0.37435 0.37570 0.37998 Eigenvalues --- 0.54545 0.59811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.89735916D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78918 0.14981 0.06101 Iteration 1 RMS(Cart)= 0.00286123 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48787 -0.00002 -0.00003 0.00002 -0.00002 2.48785 R2 2.02841 0.00002 0.00000 0.00003 0.00004 2.02845 R3 2.02672 0.00002 0.00004 -0.00001 0.00003 2.02675 R4 2.03489 -0.00003 -0.00009 0.00003 -0.00005 2.03484 R5 2.86111 -0.00002 -0.00020 0.00023 0.00003 2.86114 R6 2.48794 -0.00006 -0.00002 -0.00009 -0.00011 2.48783 R7 2.02846 -0.00001 0.00001 -0.00003 -0.00003 2.02843 R8 2.02666 0.00003 0.00006 0.00003 0.00009 2.02674 R9 2.03472 0.00005 0.00005 0.00004 0.00009 2.03481 R10 2.86009 0.00032 0.00014 0.00107 0.00120 2.86130 R11 2.90024 0.00008 0.00002 0.00020 0.00022 2.90046 R12 2.05356 0.00005 0.00009 0.00002 0.00011 2.05366 R13 2.05360 0.00002 -0.00010 0.00012 0.00002 2.05362 R14 2.05335 0.00012 -0.00019 0.00047 0.00028 2.05363 R15 2.05387 -0.00008 0.00007 -0.00027 -0.00020 2.05367 A1 2.11410 0.00003 0.00009 0.00002 0.00011 2.11421 A2 2.14537 -0.00004 -0.00015 -0.00006 -0.00021 2.14516 A3 2.02372 0.00001 0.00006 0.00003 0.00010 2.02381 A4 2.07265 0.00004 0.00017 0.00006 0.00022 2.07287 A5 2.21830 0.00001 -0.00015 0.00036 0.00021 2.21851 A6 1.99224 -0.00005 -0.00002 -0.00041 -0.00043 1.99181 A7 2.11440 -0.00003 -0.00007 -0.00011 -0.00017 2.11423 A8 2.14508 0.00002 -0.00002 0.00008 0.00007 2.14515 A9 2.02370 0.00001 0.00008 0.00003 0.00011 2.02381 A10 2.07275 -0.00003 0.00009 -0.00003 0.00007 2.07282 A11 2.21835 0.00006 -0.00022 0.00029 0.00007 2.21843 A12 1.99208 -0.00003 0.00012 -0.00026 -0.00014 1.99194 A13 2.00398 -0.00016 -0.00048 -0.00017 -0.00065 2.00334 A14 1.89015 0.00002 -0.00022 0.00022 0.00000 1.89015 A15 1.89011 0.00003 0.00051 -0.00070 -0.00019 1.88992 A16 1.90591 0.00010 0.00049 0.00023 0.00072 1.90663 A17 1.90659 0.00004 -0.00032 0.00042 0.00010 1.90669 A18 1.86189 -0.00003 0.00006 0.00000 0.00006 1.86195 A19 2.00320 0.00007 -0.00014 0.00033 0.00018 2.00338 A20 1.89100 -0.00013 0.00020 -0.00116 -0.00096 1.89003 A21 1.89015 0.00001 -0.00044 0.00045 0.00001 1.89017 A22 1.90584 0.00009 0.00044 0.00025 0.00069 1.90653 A23 1.90648 -0.00005 -0.00004 0.00019 0.00015 1.90663 A24 1.86202 -0.00001 -0.00001 -0.00009 -0.00010 1.86192 D1 0.00067 -0.00001 -0.00023 -0.00068 -0.00091 -0.00024 D2 3.14040 0.00004 0.00098 0.00135 0.00233 -3.14046 D3 -3.14023 -0.00006 -0.00022 -0.00233 -0.00255 3.14040 D4 -0.00050 -0.00001 0.00099 -0.00031 0.00068 0.00018 D5 0.00255 -0.00005 -0.00409 0.00091 -0.00318 -0.00063 D6 2.13734 -0.00001 -0.00395 0.00126 -0.00269 2.13465 D7 -2.13309 -0.00002 -0.00373 0.00101 -0.00272 -2.13582 D8 -3.14083 0.00000 -0.00292 0.00285 -0.00007 -3.14090 D9 -1.00604 0.00003 -0.00278 0.00320 0.00042 -1.00562 D10 1.00671 0.00003 -0.00256 0.00295 0.00039 1.00710 D11 -0.00071 0.00005 0.00038 0.00086 0.00124 0.00053 D12 3.13966 0.00009 0.00141 0.00060 0.00201 -3.14152 D13 -3.13973 -0.00009 -0.00099 -0.00063 -0.00162 -3.14135 D14 0.00063 -0.00005 0.00005 -0.00089 -0.00084 -0.00021 D15 0.00429 0.00000 -0.00427 -0.00004 -0.00431 -0.00002 D16 -2.13052 -0.00008 -0.00489 0.00029 -0.00460 -2.13513 D17 2.13929 0.00000 -0.00475 0.00077 -0.00398 2.13531 D18 -3.13849 0.00004 -0.00328 -0.00029 -0.00356 3.14113 D19 1.00989 -0.00004 -0.00389 0.00004 -0.00386 1.00603 D20 -1.00348 0.00003 -0.00375 0.00052 -0.00324 -1.00672 D21 3.14129 0.00003 0.00062 -0.00018 0.00045 -3.14144 D22 -1.01513 -0.00001 0.00111 -0.00127 -0.00015 -1.01528 D23 1.01514 0.00000 0.00132 -0.00113 0.00019 1.01534 D24 1.01504 0.00003 0.00088 -0.00052 0.00036 1.01539 D25 -3.14138 -0.00001 0.00136 -0.00161 -0.00025 3.14155 D26 -1.11111 0.00001 0.00158 -0.00148 0.00010 -1.11101 D27 -1.01517 -0.00001 0.00071 -0.00089 -0.00018 -1.01535 D28 1.11159 -0.00005 0.00120 -0.00198 -0.00078 1.11081 D29 -3.14132 -0.00004 0.00141 -0.00184 -0.00043 3.14143 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.012283 0.001800 NO RMS Displacement 0.002861 0.001200 NO Predicted change in Energy=-1.161753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.284836 2.362068 0.041920 2 6 0 -4.930762 1.102095 -0.100603 3 1 0 -6.318121 2.652658 0.032735 4 1 0 -4.575251 3.155412 0.173734 5 1 0 -5.699583 0.358958 -0.227638 6 6 0 -0.653836 -0.228005 -0.074844 7 6 0 -1.007834 1.032030 0.067176 8 1 0 0.379386 -0.518766 -0.064778 9 1 0 -1.363492 -1.021390 -0.205988 10 1 0 -0.238969 1.775061 0.194431 11 6 0 -3.523417 0.543804 -0.107115 12 6 0 -2.415289 1.590267 0.073885 13 1 0 -3.447272 -0.198737 0.682735 14 1 0 -3.369604 0.017874 -1.045581 15 1 0 -2.491491 2.332723 -0.716016 16 1 0 -2.569248 2.116288 1.012307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316515 0.000000 3 H 1.073408 2.084895 0.000000 4 H 1.072511 2.101846 1.819406 0.000000 5 H 2.063281 1.076790 2.389862 3.040621 0.000000 6 C 5.307379 4.479054 6.355621 5.185249 5.082070 7 C 4.479105 3.927139 5.552186 4.152899 4.748942 8 H 6.355628 5.552130 7.411076 6.172917 6.144167 9 H 5.185189 4.152795 6.172841 5.282543 4.550551 10 H 5.082186 4.748984 6.144300 4.550730 5.657013 11 C 2.535920 1.514051 3.503883 2.829440 2.187325 12 C 2.971700 2.568338 4.045055 2.669286 3.520458 13 H 3.216366 2.122858 4.098137 3.575155 2.492531 14 H 3.216522 2.122671 4.098610 3.575536 2.492824 15 H 2.894496 2.800575 3.912299 2.410504 3.798173 16 H 2.894214 2.800697 3.911688 2.409778 3.797982 6 7 8 9 10 6 C 0.000000 7 C 1.316501 0.000000 8 H 1.073401 2.084889 0.000000 9 H 1.072507 2.101820 1.819394 0.000000 10 H 2.063225 1.076774 2.389811 3.040563 0.000000 11 C 2.971738 2.568443 4.045086 2.669248 3.520586 12 C 2.535932 1.514134 3.503920 2.829374 2.187476 13 H 2.894489 2.800814 3.912097 2.410130 3.798359 14 H 2.894509 2.800839 3.912146 2.410284 3.798185 15 H 3.216428 2.122835 4.098419 3.575274 2.492741 16 H 3.216584 2.122947 4.098544 3.575348 2.493103 11 12 13 14 15 11 C 0.000000 12 C 1.534860 0.000000 13 H 1.086751 2.153189 0.000000 14 H 1.086728 2.153216 1.743568 0.000000 15 H 2.153106 1.086735 3.046032 2.497643 0.000000 16 H 2.153196 1.086756 2.497776 3.046114 1.743558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611519 0.471205 0.000064 2 6 0 -1.865273 -0.613382 -0.000335 3 1 0 -3.683043 0.407647 0.000842 4 1 0 -2.200025 1.461636 0.000500 5 1 0 -2.349154 -1.575326 0.000363 6 6 0 2.611523 -0.471188 0.000122 7 6 0 1.865328 0.613416 0.000011 8 1 0 3.683045 -0.407694 0.000242 9 1 0 2.199976 -1.461591 0.000359 10 1 0 2.349286 1.575304 -0.000457 11 6 0 -0.352759 -0.681571 -0.000047 12 6 0 0.352728 0.681544 -0.000070 13 1 0 -0.036941 -1.248276 0.871809 14 1 0 -0.036860 -1.248409 -0.871759 15 1 0 0.036884 1.248145 -0.871964 16 1 0 0.036661 1.248415 0.871594 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3611522 1.6763508 1.4871474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1827194220 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= 7.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000002 0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689070551 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.000001332 -0.000032597 0.000046884 2 6 -0.000038706 0.000007136 0.000133382 3 1 0.000003788 0.000004494 -0.000032574 4 1 0.000003474 0.000003378 -0.000035327 5 1 -0.000000891 0.000012286 -0.000053283 6 6 -0.000006838 0.000003785 0.000032978 7 6 -0.000017849 -0.000004278 -0.000039264 8 1 0.000003694 0.000001166 -0.000015006 9 1 -0.000003463 -0.000002939 -0.000000291 10 1 -0.000002356 0.000010229 0.000024473 11 6 0.000030885 0.000034660 -0.000032667 12 6 0.000000244 -0.000031790 -0.000013622 13 1 -0.000010331 0.000010682 -0.000002941 14 1 0.000032202 -0.000005839 -0.000003943 15 1 -0.000000782 0.000004872 -0.000002188 16 1 0.000005598 -0.000015245 -0.000006610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133382 RMS 0.000028147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049853 RMS 0.000014988 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 4 5 6 7 8 9 DE= -8.66D-07 DEPred=-1.16D-06 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 1.6779D+00 3.6337D-02 Trust test= 7.46D-01 RLast= 1.21D-02 DXMaxT set to 9.98D-01 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00177 0.00231 0.00280 0.01497 0.01809 Eigenvalues --- 0.02654 0.02734 0.03025 0.03764 0.03993 Eigenvalues --- 0.04206 0.05194 0.05369 0.09679 0.10022 Eigenvalues --- 0.12858 0.13302 0.14954 0.15845 0.15999 Eigenvalues --- 0.16005 0.16041 0.17007 0.19542 0.21043 Eigenvalues --- 0.22069 0.22601 0.25967 0.28886 0.34927 Eigenvalues --- 0.36619 0.37169 0.37215 0.37224 0.37230 Eigenvalues --- 0.37230 0.37244 0.37413 0.37595 0.38081 Eigenvalues --- 0.54593 0.59864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.83817520D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73800 0.21226 0.03874 0.01099 Iteration 1 RMS(Cart)= 0.00043295 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48785 -0.00003 -0.00001 -0.00004 -0.00005 2.48781 R2 2.02845 0.00000 -0.00001 0.00001 0.00000 2.02845 R3 2.02675 0.00000 0.00000 0.00001 0.00001 2.02676 R4 2.03484 0.00000 0.00000 -0.00001 -0.00001 2.03483 R5 2.86114 0.00003 -0.00007 0.00014 0.00007 2.86121 R6 2.48783 -0.00001 0.00002 -0.00005 -0.00002 2.48780 R7 2.02843 0.00000 0.00001 0.00000 0.00000 2.02844 R8 2.02674 0.00000 -0.00001 0.00003 0.00002 2.02676 R9 2.03481 0.00001 -0.00001 0.00004 0.00003 2.03484 R10 2.86130 -0.00003 -0.00030 0.00034 0.00005 2.86135 R11 2.90046 -0.00004 -0.00006 -0.00002 -0.00008 2.90038 R12 2.05366 -0.00001 -0.00001 0.00001 0.00000 2.05366 R13 2.05362 0.00001 -0.00003 0.00005 0.00002 2.05364 R14 2.05363 0.00000 -0.00012 0.00016 0.00005 2.05368 R15 2.05367 -0.00001 0.00007 -0.00012 -0.00005 2.05362 A1 2.11421 0.00000 -0.00001 0.00004 0.00003 2.11424 A2 2.14516 0.00000 0.00002 -0.00006 -0.00004 2.14512 A3 2.02381 0.00000 -0.00001 0.00002 0.00001 2.02383 A4 2.07287 0.00000 -0.00002 0.00004 0.00002 2.07289 A5 2.21851 -0.00001 -0.00010 0.00007 -0.00004 2.21847 A6 1.99181 0.00001 0.00012 -0.00010 0.00002 1.99183 A7 2.11423 0.00000 0.00003 -0.00005 -0.00002 2.11421 A8 2.14515 0.00000 -0.00002 0.00003 0.00001 2.14515 A9 2.02381 0.00000 -0.00001 0.00002 0.00001 2.02382 A10 2.07282 0.00001 0.00000 0.00005 0.00005 2.07287 A11 2.21843 0.00000 -0.00007 0.00008 0.00002 2.21844 A12 1.99194 -0.00001 0.00007 -0.00013 -0.00006 1.99187 A13 2.00334 0.00001 0.00006 -0.00010 -0.00004 2.00329 A14 1.89015 -0.00002 -0.00003 -0.00006 -0.00009 1.89005 A15 1.88992 0.00002 0.00016 0.00002 0.00018 1.89010 A16 1.90663 0.00000 -0.00008 0.00016 0.00008 1.90671 A17 1.90669 -0.00003 -0.00010 -0.00002 -0.00012 1.90657 A18 1.86195 0.00000 0.00000 0.00000 0.00000 1.86194 A19 2.00338 0.00000 -0.00008 0.00010 0.00002 2.00340 A20 1.89003 0.00000 0.00032 -0.00032 0.00000 1.89003 A21 1.89017 0.00000 -0.00010 0.00000 -0.00010 1.89007 A22 1.90653 0.00000 -0.00008 0.00023 0.00015 1.90668 A23 1.90663 0.00000 -0.00007 0.00000 -0.00007 1.90656 A24 1.86192 0.00000 0.00002 -0.00002 0.00000 1.86192 D1 -0.00024 -0.00001 0.00018 0.00007 0.00025 0.00001 D2 -3.14046 -0.00005 -0.00041 -0.00119 -0.00160 3.14113 D3 3.14040 0.00005 0.00063 0.00104 0.00166 -3.14112 D4 0.00018 0.00001 0.00004 -0.00022 -0.00018 0.00000 D5 -0.00063 0.00001 -0.00001 0.00062 0.00061 -0.00002 D6 2.13465 0.00002 -0.00010 0.00071 0.00061 2.13527 D7 -2.13582 0.00002 -0.00004 0.00069 0.00066 -2.13516 D8 -3.14090 -0.00002 -0.00057 -0.00059 -0.00116 3.14112 D9 -1.00562 -0.00002 -0.00066 -0.00050 -0.00116 -1.00678 D10 1.00710 -0.00001 -0.00060 -0.00052 -0.00112 1.00598 D11 0.00053 -0.00002 -0.00026 -0.00021 -0.00047 0.00006 D12 -3.14152 -0.00001 -0.00015 0.00015 0.00000 -3.14152 D13 -3.14135 -0.00001 0.00008 -0.00043 -0.00035 3.14148 D14 -0.00021 0.00001 0.00019 -0.00007 0.00012 -0.00009 D15 -0.00002 0.00000 0.00031 -0.00058 -0.00027 -0.00029 D16 -2.13513 -0.00001 0.00023 -0.00070 -0.00047 -2.13559 D17 2.13531 -0.00001 0.00009 -0.00051 -0.00042 2.13489 D18 3.14113 0.00001 0.00042 -0.00023 0.00019 3.14132 D19 1.00603 0.00000 0.00034 -0.00035 -0.00002 1.00602 D20 -1.00672 0.00000 0.00020 -0.00016 0.00004 -1.00668 D21 -3.14144 -0.00001 -0.00014 0.00028 0.00013 -3.14131 D22 -1.01528 -0.00001 0.00016 0.00010 0.00026 -1.01503 D23 1.01534 -0.00001 0.00009 0.00021 0.00030 1.01564 D24 1.01539 0.00000 -0.00008 0.00030 0.00022 1.01562 D25 3.14155 0.00000 0.00022 0.00013 0.00035 -3.14128 D26 -1.11101 0.00000 0.00016 0.00023 0.00039 -1.11062 D27 -1.01535 0.00001 0.00003 0.00023 0.00025 -1.01509 D28 1.11081 0.00001 0.00033 0.00005 0.00037 1.11119 D29 3.14143 0.00001 0.00026 0.00016 0.00042 -3.14133 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001947 0.001800 NO RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-1.564918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.284801 2.362061 0.042068 2 6 0 -4.930836 1.102027 -0.099958 3 1 0 -6.318007 2.652895 0.031705 4 1 0 -4.575107 3.155399 0.173354 5 1 0 -5.699641 0.359060 -0.228034 6 6 0 -0.653792 -0.227959 -0.075069 7 6 0 -1.007855 1.032045 0.066955 8 1 0 0.379468 -0.518605 -0.065341 9 1 0 -1.363416 -1.021423 -0.205996 10 1 0 -0.239058 1.775150 0.194312 11 6 0 -3.523461 0.543719 -0.106752 12 6 0 -2.415374 1.590185 0.074115 13 1 0 -3.447276 -0.198853 0.683062 14 1 0 -3.369612 0.017834 -1.045250 15 1 0 -2.491776 2.332922 -0.715537 16 1 0 -2.569076 2.115881 1.012729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316491 0.000000 3 H 1.073408 2.084891 0.000000 4 H 1.072515 2.101804 1.819416 0.000000 5 H 2.063265 1.076785 2.389879 3.040593 0.000000 6 C 5.307370 4.479128 6.355632 5.185127 5.082183 7 C 4.479043 3.927153 5.552126 4.152738 4.748977 8 H 6.355605 5.552205 7.411073 6.172770 6.144293 9 H 5.185245 4.152923 6.172932 5.282490 4.550722 10 H 5.082044 4.748944 6.144143 4.550478 5.657001 11 C 2.535909 1.514087 3.503895 2.829362 2.187366 12 C 2.971604 2.568297 4.044959 2.669118 3.520423 13 H 3.216466 2.122819 4.098515 3.575306 2.492892 14 H 3.216460 2.122845 4.098343 3.575266 2.492652 15 H 2.894098 2.800545 3.911623 2.409744 3.797919 16 H 2.894469 2.800693 3.912196 2.410251 3.798204 6 7 8 9 10 6 C 0.000000 7 C 1.316489 0.000000 8 H 1.073404 2.084870 0.000000 9 H 1.072517 2.101822 1.819410 0.000000 10 H 2.063254 1.076789 2.389834 3.040600 0.000000 11 C 2.971783 2.568444 4.045133 2.669328 3.520563 12 C 2.535957 1.514160 3.503938 2.829412 2.187467 13 H 2.894679 2.800977 3.912329 2.410294 3.798451 14 H 2.894364 2.800628 3.911980 2.410233 3.798032 15 H 3.216597 2.122874 4.098536 3.575536 2.492724 16 H 3.216397 2.122875 4.098373 3.575134 2.492968 11 12 13 14 15 11 C 0.000000 12 C 1.534816 0.000000 13 H 1.086749 2.153206 0.000000 14 H 1.086740 2.153099 1.743573 0.000000 15 H 2.153192 1.086759 3.046136 2.497787 0.000000 16 H 2.153086 1.086728 2.497580 3.045971 1.743556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611476 0.471233 -0.000023 2 6 0 -1.865310 -0.613379 0.000004 3 1 0 -3.683007 0.407771 -0.000532 4 1 0 -2.199880 1.461625 0.000034 5 1 0 -2.349230 -1.575298 -0.000503 6 6 0 2.611559 -0.471144 -0.000084 7 6 0 1.865310 0.613409 -0.000106 8 1 0 3.683079 -0.407571 -0.000231 9 1 0 2.200071 -1.461583 0.000227 10 1 0 2.349176 1.575359 -0.000328 11 6 0 -0.352761 -0.681607 0.000113 12 6 0 0.352681 0.681481 0.000175 13 1 0 -0.036957 -1.248439 0.871890 14 1 0 -0.036780 -1.248290 -0.871684 15 1 0 0.036618 1.248418 -0.871451 16 1 0 0.036900 1.248049 0.872105 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3613742 1.6763529 1.4871528 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1832431522 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= 7.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000002 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689070643 A.U. after 7 cycles NFock= 7 Conv=0.66D-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 0.000002427 0.000009607 -0.000027529 2 6 -0.000007363 -0.000012851 -0.000042497 3 1 0.000002243 -0.000002384 0.000015697 4 1 -0.000004676 -0.000001517 0.000015942 5 1 -0.000005400 -0.000000358 0.000019650 6 6 -0.000002709 -0.000009357 0.000011800 7 6 -0.000031443 0.000019541 0.000001447 8 1 0.000001226 -0.000002475 -0.000004366 9 1 0.000001567 0.000003447 -0.000005280 10 1 -0.000004640 0.000000685 -0.000000924 11 6 0.000010765 0.000023643 0.000007475 12 6 0.000035760 -0.000023785 -0.000001607 13 1 0.000013309 0.000008148 -0.000002659 14 1 -0.000006552 0.000000027 -0.000000720 15 1 -0.000006477 -0.000018579 0.000005469 16 1 0.000001964 0.000006207 0.000008104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042497 RMS 0.000013638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037842 RMS 0.000009127 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 4 5 6 7 8 9 10 DE= -9.26D-08 DEPred=-1.56D-07 R= 5.92D-01 Trust test= 5.92D-01 RLast= 3.53D-03 DXMaxT set to 9.98D-01 ITU= 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00184 0.00231 0.00281 0.01606 0.01797 Eigenvalues --- 0.02650 0.02733 0.03619 0.03945 0.04120 Eigenvalues --- 0.04352 0.05197 0.05367 0.09668 0.10059 Eigenvalues --- 0.12908 0.13796 0.14950 0.15807 0.15995 Eigenvalues --- 0.16011 0.16061 0.17054 0.19601 0.21037 Eigenvalues --- 0.22077 0.22956 0.26297 0.28647 0.35494 Eigenvalues --- 0.36659 0.37168 0.37208 0.37224 0.37230 Eigenvalues --- 0.37231 0.37258 0.37469 0.37655 0.38033 Eigenvalues --- 0.54582 0.59891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.48225240D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.62537 0.29896 0.07161 0.00558 -0.00151 Iteration 1 RMS(Cart)= 0.00028692 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48781 0.00001 0.00001 -0.00001 0.00001 2.48781 R2 2.02845 0.00000 0.00000 0.00000 -0.00001 2.02844 R3 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R4 2.03483 0.00000 0.00001 -0.00001 0.00000 2.03483 R5 2.86121 0.00001 -0.00004 0.00007 0.00003 2.86124 R6 2.48780 0.00001 0.00002 0.00000 0.00001 2.48782 R7 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R8 2.02676 0.00000 -0.00001 0.00001 -0.00001 2.02676 R9 2.03484 0.00000 -0.00002 0.00001 0.00000 2.03483 R10 2.86135 -0.00004 -0.00012 -0.00002 -0.00014 2.86121 R11 2.90038 -0.00002 0.00001 -0.00006 -0.00005 2.90033 R12 2.05366 -0.00001 -0.00001 -0.00001 -0.00002 2.05364 R13 2.05364 0.00000 -0.00001 0.00001 0.00000 2.05364 R14 2.05368 -0.00002 -0.00004 0.00001 -0.00003 2.05364 R15 2.05362 0.00001 0.00004 -0.00002 0.00002 2.05364 A1 2.11424 0.00000 -0.00002 0.00001 -0.00001 2.11423 A2 2.14512 0.00000 0.00003 -0.00001 0.00002 2.14514 A3 2.02383 0.00000 -0.00001 0.00000 -0.00001 2.02381 A4 2.07289 0.00000 -0.00002 0.00000 -0.00002 2.07287 A5 2.21847 0.00000 -0.00002 0.00000 -0.00001 2.21846 A6 1.99183 0.00001 0.00004 0.00000 0.00004 1.99186 A7 2.11421 0.00000 0.00002 0.00000 0.00002 2.11423 A8 2.14515 0.00000 -0.00001 0.00000 -0.00001 2.14514 A9 2.02382 0.00000 -0.00001 0.00000 -0.00001 2.02381 A10 2.07287 0.00001 -0.00002 0.00004 0.00001 2.07288 A11 2.21844 -0.00001 -0.00001 0.00001 -0.00001 2.21844 A12 1.99187 0.00000 0.00004 -0.00004 0.00000 1.99187 A13 2.00329 0.00003 0.00006 0.00004 0.00010 2.00339 A14 1.89005 0.00000 0.00004 -0.00002 0.00002 1.89008 A15 1.89010 -0.00001 -0.00005 0.00004 -0.00001 1.89009 A16 1.90671 -0.00002 -0.00008 -0.00004 -0.00012 1.90659 A17 1.90657 0.00000 0.00003 -0.00002 0.00001 1.90658 A18 1.86194 0.00000 0.00000 -0.00001 -0.00001 1.86193 A19 2.00340 0.00000 -0.00003 0.00002 0.00000 2.00340 A20 1.89003 0.00001 0.00010 -0.00005 0.00004 1.89008 A21 1.89007 0.00000 0.00004 -0.00004 0.00000 1.89006 A22 1.90668 -0.00001 -0.00010 0.00002 -0.00008 1.90660 A23 1.90656 0.00001 0.00000 0.00002 0.00002 1.90658 A24 1.86192 0.00000 0.00000 0.00002 0.00002 1.86194 D1 0.00001 0.00001 -0.00003 0.00004 0.00000 0.00001 D2 3.14113 0.00002 0.00042 0.00007 0.00049 -3.14157 D3 -3.14112 -0.00002 -0.00043 -0.00006 -0.00049 3.14157 D4 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 D5 -0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00005 D6 2.13527 -0.00001 0.00000 -0.00010 -0.00010 2.13517 D7 -2.13516 -0.00001 -0.00001 -0.00010 -0.00010 -2.13527 D8 3.14112 0.00001 0.00046 -0.00003 0.00043 3.14155 D9 -1.00678 0.00000 0.00043 -0.00007 0.00036 -1.00642 D10 1.00598 0.00000 0.00042 -0.00007 0.00036 1.00634 D11 0.00006 0.00000 0.00007 -0.00022 -0.00015 -0.00009 D12 -3.14152 0.00000 -0.00009 -0.00002 -0.00012 3.14155 D13 3.14148 0.00001 0.00015 -0.00005 0.00010 3.14158 D14 -0.00009 0.00000 -0.00001 0.00014 0.00013 0.00004 D15 -0.00029 0.00000 0.00050 -0.00029 0.00021 -0.00008 D16 -2.13559 0.00001 0.00057 -0.00030 0.00027 -2.13532 D17 2.13489 0.00000 0.00050 -0.00028 0.00023 2.13512 D18 3.14132 0.00000 0.00034 -0.00011 0.00024 3.14156 D19 1.00602 0.00001 0.00042 -0.00011 0.00030 1.00632 D20 -1.00668 0.00000 0.00035 -0.00009 0.00026 -1.00643 D21 -3.14131 0.00000 -0.00021 -0.00015 -0.00036 3.14152 D22 -1.01503 0.00000 -0.00018 -0.00018 -0.00036 -1.01539 D23 1.01564 0.00000 -0.00023 -0.00013 -0.00037 1.01527 D24 1.01562 -0.00001 -0.00025 -0.00012 -0.00037 1.01525 D25 -3.14128 -0.00001 -0.00022 -0.00015 -0.00037 3.14153 D26 -1.11062 0.00000 -0.00027 -0.00011 -0.00038 -1.11100 D27 -1.01509 0.00000 -0.00022 -0.00008 -0.00029 -1.01539 D28 1.11119 0.00000 -0.00019 -0.00011 -0.00030 1.11089 D29 -3.14133 0.00000 -0.00024 -0.00006 -0.00030 3.14155 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-2.674817D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0725 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3165 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0734 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0725 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5142 -DE/DX = 0.0 ! ! R11 R(11,12) 1.5348 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0867 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0867 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(12,16) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1368 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9065 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.9567 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.7678 -DE/DX = 0.0 ! ! A5 A(1,2,11) 127.109 -DE/DX = 0.0 ! ! A6 A(5,2,11) 114.1232 -DE/DX = 0.0 ! ! A7 A(7,6,8) 121.1354 -DE/DX = 0.0 ! ! A8 A(7,6,9) 122.9083 -DE/DX = 0.0 ! ! A9 A(8,6,9) 115.9564 -DE/DX = 0.0 ! ! A10 A(6,7,10) 118.7666 -DE/DX = 0.0 ! ! A11 A(6,7,12) 127.1075 -DE/DX = 0.0 ! ! A12 A(10,7,12) 114.1259 -DE/DX = 0.0 ! ! A13 A(2,11,12) 114.7803 -DE/DX = 0.0 ! ! A14 A(2,11,13) 108.2921 -DE/DX = 0.0 ! ! A15 A(2,11,14) 108.2947 -DE/DX = 0.0 ! ! A16 A(12,11,13) 109.2462 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.2384 -DE/DX = 0.0 ! ! A18 A(13,11,14) 106.6814 -DE/DX = 0.0 ! ! A19 A(7,12,11) 114.7863 -DE/DX = 0.0 ! ! A20 A(7,12,15) 108.2909 -DE/DX = 0.0 ! ! A21 A(7,12,16) 108.2928 -DE/DX = 0.0 ! ! A22 A(11,12,15) 109.2446 -DE/DX = 0.0 ! ! A23 A(11,12,16) 109.238 -DE/DX = 0.0 ! ! A24 A(15,12,16) 106.68 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0004 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) -180.0267 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.027 -DE/DX = 0.0 ! ! D4 D(4,1,2,11) -0.0001 -DE/DX = 0.0 ! ! D5 D(1,2,11,12) -0.001 -DE/DX = 0.0 ! ! D6 D(1,2,11,13) 122.3418 -DE/DX = 0.0 ! ! D7 D(1,2,11,14) -122.3357 -DE/DX = 0.0 ! ! D8 D(5,2,11,12) 179.9729 -DE/DX = 0.0 ! ! D9 D(5,2,11,13) -57.6842 -DE/DX = 0.0 ! ! D10 D(5,2,11,14) 57.6382 -DE/DX = 0.0 ! ! D11 D(8,6,7,10) 0.0033 -DE/DX = 0.0 ! ! D12 D(8,6,7,12) 180.0043 -DE/DX = 0.0 ! ! D13 D(9,6,7,10) 179.9937 -DE/DX = 0.0 ! ! D14 D(9,6,7,12) -0.0052 -DE/DX = 0.0 ! ! D15 D(6,7,12,11) -0.0166 -DE/DX = 0.0 ! ! D16 D(6,7,12,15) -122.3606 -DE/DX = 0.0 ! ! D17 D(6,7,12,16) 122.3203 -DE/DX = 0.0 ! ! D18 D(10,7,12,11) 179.9844 -DE/DX = 0.0 ! ! D19 D(10,7,12,15) 57.6404 -DE/DX = 0.0 ! ! D20 D(10,7,12,16) -57.6787 -DE/DX = 0.0 ! ! D21 D(2,11,12,7) 180.0162 -DE/DX = 0.0 ! ! D22 D(2,11,12,15) -58.1567 -DE/DX = 0.0 ! ! D23 D(2,11,12,16) 58.1917 -DE/DX = 0.0 ! ! D24 D(13,11,12,7) 58.1906 -DE/DX = 0.0 ! ! D25 D(13,11,12,15) 180.0176 -DE/DX = 0.0 ! ! D26 D(13,11,12,16) -63.6339 -DE/DX = 0.0 ! ! D27 D(14,11,12,7) -58.1606 -DE/DX = 0.0 ! ! D28 D(14,11,12,15) 63.6664 -DE/DX = 0.0 ! ! D29 D(14,11,12,16) 180.0149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.284801 2.362061 0.042068 2 6 0 -4.930836 1.102027 -0.099958 3 1 0 -6.318007 2.652895 0.031705 4 1 0 -4.575107 3.155399 0.173354 5 1 0 -5.699641 0.359060 -0.228034 6 6 0 -0.653792 -0.227959 -0.075069 7 6 0 -1.007855 1.032045 0.066955 8 1 0 0.379468 -0.518605 -0.065341 9 1 0 -1.363416 -1.021423 -0.205996 10 1 0 -0.239058 1.775150 0.194312 11 6 0 -3.523461 0.543719 -0.106752 12 6 0 -2.415374 1.590185 0.074115 13 1 0 -3.447276 -0.198853 0.683062 14 1 0 -3.369612 0.017834 -1.045250 15 1 0 -2.491776 2.332922 -0.715537 16 1 0 -2.569076 2.115881 1.012729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316491 0.000000 3 H 1.073408 2.084891 0.000000 4 H 1.072515 2.101804 1.819416 0.000000 5 H 2.063265 1.076785 2.389879 3.040593 0.000000 6 C 5.307370 4.479128 6.355632 5.185127 5.082183 7 C 4.479043 3.927153 5.552126 4.152738 4.748977 8 H 6.355605 5.552205 7.411073 6.172770 6.144293 9 H 5.185245 4.152923 6.172932 5.282490 4.550722 10 H 5.082044 4.748944 6.144143 4.550478 5.657001 11 C 2.535909 1.514087 3.503895 2.829362 2.187366 12 C 2.971604 2.568297 4.044959 2.669118 3.520423 13 H 3.216466 2.122819 4.098515 3.575306 2.492892 14 H 3.216460 2.122845 4.098343 3.575266 2.492652 15 H 2.894098 2.800545 3.911623 2.409744 3.797919 16 H 2.894469 2.800693 3.912196 2.410251 3.798204 6 7 8 9 10 6 C 0.000000 7 C 1.316489 0.000000 8 H 1.073404 2.084870 0.000000 9 H 1.072517 2.101822 1.819410 0.000000 10 H 2.063254 1.076789 2.389834 3.040600 0.000000 11 C 2.971783 2.568444 4.045133 2.669328 3.520563 12 C 2.535957 1.514160 3.503938 2.829412 2.187467 13 H 2.894679 2.800977 3.912329 2.410294 3.798451 14 H 2.894364 2.800628 3.911980 2.410233 3.798032 15 H 3.216597 2.122874 4.098536 3.575536 2.492724 16 H 3.216397 2.122875 4.098373 3.575134 2.492968 11 12 13 14 15 11 C 0.000000 12 C 1.534816 0.000000 13 H 1.086749 2.153206 0.000000 14 H 1.086740 2.153099 1.743573 0.000000 15 H 2.153192 1.086759 3.046136 2.497787 0.000000 16 H 2.153086 1.086728 2.497580 3.045971 1.743556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611476 0.471233 -0.000023 2 6 0 -1.865310 -0.613379 0.000004 3 1 0 -3.683007 0.407771 -0.000532 4 1 0 -2.199880 1.461625 0.000034 5 1 0 -2.349230 -1.575298 -0.000503 6 6 0 2.611559 -0.471144 -0.000084 7 6 0 1.865310 0.613409 -0.000106 8 1 0 3.683079 -0.407571 -0.000231 9 1 0 2.200071 -1.461583 0.000227 10 1 0 2.349176 1.575359 -0.000328 11 6 0 -0.352761 -0.681607 0.000113 12 6 0 0.352681 0.681481 0.000175 13 1 0 -0.036957 -1.248439 0.871890 14 1 0 -0.036780 -1.248290 -0.871684 15 1 0 0.036618 1.248418 -0.871451 16 1 0 0.036900 1.248049 0.872105 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3613742 1.6763529 1.4871528 ********************************************************************** 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 -- -11.17448 -11.17439 -11.16874 -11.16850 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10122 -1.05053 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76700 -0.72462 -0.66167 -0.62848 -0.62774 Alpha occ. eigenvalues -- -0.57907 -0.57493 -0.51287 -0.49860 -0.48698 Alpha occ. eigenvalues -- -0.45705 -0.36702 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28661 0.30995 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40717 0.40768 0.52209 0.52839 Alpha virt. eigenvalues -- 0.58769 0.63455 0.89157 0.89316 0.92651 Alpha virt. eigenvalues -- 0.95009 0.98936 0.99537 1.06351 1.08500 Alpha virt. eigenvalues -- 1.08905 1.09257 1.11362 1.12395 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26697 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46120 Alpha virt. eigenvalues -- 1.48548 1.51030 1.51820 1.63342 1.65237 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00389 2.02911 2.21539 Alpha virt. eigenvalues -- 2.71085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208948 0.547288 0.397391 0.399106 -0.044729 -0.000006 2 C 0.547288 5.232713 -0.051213 -0.051210 0.404359 0.000025 3 H 0.397391 -0.051213 0.465040 -0.022281 -0.002738 0.000000 4 H 0.399106 -0.051210 -0.022281 0.465837 0.002247 -0.000001 5 H -0.044729 0.404359 -0.002738 0.002247 0.462472 0.000003 6 C -0.000006 0.000025 0.000000 -0.000001 0.000003 5.208951 7 C 0.000026 0.003223 0.000000 0.000024 -0.000038 0.547280 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.397391 9 H -0.000001 0.000024 0.000000 0.000000 0.000004 0.399103 10 H 0.000003 -0.000038 0.000000 0.000004 0.000000 -0.044735 11 C -0.070115 0.277184 0.002532 -0.002792 -0.042508 -0.005773 12 C -0.005780 -0.068946 0.000057 0.000772 0.002377 -0.070112 13 H 0.000964 -0.048091 -0.000051 0.000052 -0.000714 0.000897 14 H 0.000962 -0.048081 -0.000051 0.000052 -0.000715 0.000899 15 H 0.000898 -0.000253 -0.000017 0.000415 -0.000004 0.000964 16 H 0.000897 -0.000250 -0.000017 0.000414 -0.000004 0.000961 7 8 9 10 11 12 1 C 0.000026 0.000000 -0.000001 0.000003 -0.070115 -0.005780 2 C 0.003223 0.000000 0.000024 -0.000038 0.277184 -0.068946 3 H 0.000000 0.000000 0.000000 0.000000 0.002532 0.000057 4 H 0.000024 0.000000 0.000000 0.000004 -0.002792 0.000772 5 H -0.000038 0.000000 0.000004 0.000000 -0.042508 0.002377 6 C 0.547280 0.397391 0.399103 -0.044735 -0.005773 -0.070112 7 C 5.232666 -0.051217 -0.051205 0.404357 -0.068917 0.277214 8 H -0.051217 0.465048 -0.022282 -0.002738 0.000057 0.002532 9 H -0.051205 -0.022282 0.465837 0.002247 0.000772 -0.002792 10 H 0.404357 -0.002738 0.002247 0.462471 0.002376 -0.042497 11 C -0.068917 0.000057 0.000772 0.002376 5.433056 0.253801 12 C 0.277214 0.002532 -0.002792 -0.042497 0.253801 5.433022 13 H -0.000251 -0.000017 0.000415 -0.000004 0.384246 -0.043975 14 H -0.000253 -0.000017 0.000414 -0.000004 0.384250 -0.043994 15 H -0.048082 -0.000051 0.000052 -0.000715 -0.043983 0.384247 16 H -0.048081 -0.000051 0.000052 -0.000712 -0.043995 0.384241 13 14 15 16 1 C 0.000964 0.000962 0.000898 0.000897 2 C -0.048091 -0.048081 -0.000253 -0.000250 3 H -0.000051 -0.000051 -0.000017 -0.000017 4 H 0.000052 0.000052 0.000415 0.000414 5 H -0.000714 -0.000715 -0.000004 -0.000004 6 C 0.000897 0.000899 0.000964 0.000961 7 C -0.000251 -0.000253 -0.048082 -0.048081 8 H -0.000017 -0.000017 -0.000051 -0.000051 9 H 0.000415 0.000414 0.000052 0.000052 10 H -0.000004 -0.000004 -0.000715 -0.000712 11 C 0.384246 0.384250 -0.043983 -0.043995 12 C -0.043975 -0.043994 0.384247 0.384241 13 H 0.508618 -0.029540 0.003387 -0.002966 14 H -0.029540 0.508613 -0.002964 0.003389 15 H 0.003387 -0.002964 0.508629 -0.029545 16 H -0.002966 0.003389 -0.029545 0.508624 Mulliken charges: 1 1 C -0.435849 2 C -0.196733 3 H 0.211349 4 H 0.207362 5 H 0.219987 6 C -0.435846 7 C -0.196746 8 H 0.211346 9 H 0.207360 10 H 0.219985 11 C -0.460189 12 C -0.460165 13 H 0.227033 14 H 0.227040 15 H 0.227021 16 H 0.227044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017138 2 C 0.023254 6 C -0.017140 7 C 0.023240 11 C -0.006116 12 C -0.006099 Electronic spatial extent (au): = 817.1346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3122 YY= -35.9383 ZZ= -42.4110 XY= 0.3891 XZ= 0.0022 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5749 YY= 2.9489 ZZ= -3.5238 XY= 0.3891 XZ= 0.0022 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0001 ZZZ= 0.0010 XYY= 0.0002 XXY= 0.0006 XXZ= -0.0105 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0013 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4246 YYYY= -164.3796 ZZZZ= -56.7001 XXXY= -0.1440 XXXZ= 0.0258 YYYX= 3.2397 YYYZ= -0.0014 ZZZX= 0.0031 ZZZY= 0.0005 XXYY= -168.3159 XXZZ= -184.6237 YYZZ= -37.7091 XXYZ= -0.0016 YYXZ= 0.0038 ZZXY= 0.1448 N-N= 2.171832431522D+02 E-N=-9.725124608745D+02 KE= 2.312753612701D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|YW10612|26-Feb-2 016|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-5.284801127,2.3620612536,0.0420680637|C,-4.9308 358849,1.1020273768,-0.0999581653|H,-6.3180066944,2.6528954227,0.03170 46518|H,-4.5751066454,3.1553993023,0.1733540742|H,-5.6996411352,0.3590 596201,-0.2280341721|C,-0.6537916971,-0.2279593819,-0.0750693238|C,-1. 0078554888,1.0320448718,0.0669548468|H,0.3794680935,-0.5186047333,-0.0 653410766|H,-1.3634158632,-1.0214226322,-0.205996121|H,-0.2390578047,1 .7751499834,0.1943124514|C,-3.5234606565,0.5437194,-0.1067523911|C,-2. 4153738652,1.5901849417,0.0741145036|H,-3.44727615,-0.1988527578,0.683 0618525|H,-3.3696119363,0.0178340399,-1.0452503928|H,-2.4917759468,2.3 329217871,-0.7155374227|H,-2.569076098,2.1158807858,1.0127292813||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6890706|RMSD=6.579e-009|RMSF=1. 364e-005|Dipole=-0.0000136,0.0000145,-0.0001822|Quadrupole=0.7834366,1 .7526227,-2.5360593,0.7439943,0.2472781,0.5806032|PG=C01 [X(C6H10)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 01:16:08 2016.