Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81114/Gau-14516.inp" -scrdir="/home/scan-user-1/run/81114/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14517. 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: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5466705.cx1b/rwf -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=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; ------------------------------- 1,5-hexadiene optimisation anti ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.07554 -0.14388 0. H -2.71887 0.36051 0.87365 H -2.71887 0.36051 -0.87365 C -2.56222 -1.59582 0. H -2.9189 -2.10022 -0.87365 C -1.02222 -1.59584 0. H -0.66555 -1.09161 -0.87375 H -0.66555 -1.09126 0.87355 C -0.50891 -3.04777 0.00028 H -0.86604 -3.55265 -0.8729 H -0.86504 -3.55174 0.8744 C 1.03109 -3.04767 -0.0006 H 1.38823 -2.54084 0.87145 C 1.54452 -4.49955 0.0031 H 1.18692 -5.00655 -0.86867 H 1.18886 -5.0014 0.87863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.479 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4679 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4667 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 59.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -60.0112 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 59.9888 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 179.9888 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 59.9888 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 179.9888 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.0113 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 59.9632 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0396 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9652 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0368 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9604 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 59.9652 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.9632 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 59.9604 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0348 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 59.8652 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 179.8652 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 179.872 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -60.128 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -60.128 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 59.872 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 59.9672 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -60.0328 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9672 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 59.9672 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 -3.075539 -0.143885 0.000000 2 1 0 -2.718867 0.360513 0.873652 3 1 0 -2.718867 0.360513 -0.873652 4 6 0 -2.562224 -1.595817 0.000000 5 1 0 -2.918899 -2.100216 -0.873650 6 6 0 -1.022224 -1.595835 -0.000003 7 1 0 -0.665553 -1.091608 -0.873755 8 1 0 -0.665549 -1.091265 0.873548 9 6 0 -0.508908 -3.047767 0.000281 10 1 0 -0.866044 -3.552646 -0.872903 11 1 0 -0.865039 -3.551741 0.874399 12 6 0 1.031092 -3.047665 -0.000604 13 1 0 1.388226 -2.540837 0.871451 14 6 0 1.544523 -4.499552 0.003097 15 1 0 1.186917 -5.006546 -0.868669 16 1 0 1.188864 -5.001405 0.878625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 C 2.514809 2.732978 2.732976 1.540000 2.148263 7 H 2.733068 3.062382 2.514906 2.148263 2.468776 8 H 2.732886 2.514711 3.062104 2.148263 3.024611 9 C 3.875581 4.154885 4.155003 2.514809 2.733069 10 H 4.154935 4.668643 4.329639 2.732795 2.514710 11 H 4.155042 4.329251 4.668843 2.733249 3.062832 12 C 5.029549 5.142197 5.141992 3.875536 4.154792 13 H 5.141012 5.028523 5.322727 4.154340 4.668067 14 C 6.349553 6.523388 6.524217 5.029618 5.142726 15 H 6.524461 6.862664 6.637808 5.142345 5.030358 16 H 6.523237 6.634798 6.862288 5.142049 5.325512 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148361 2.469191 3.024680 1.070000 0.000000 11 H 2.148221 3.024581 2.468551 1.070000 1.747303 12 C 2.514740 2.732610 2.733173 1.540000 2.148263 13 H 2.731800 3.060068 2.513813 2.148263 3.024610 14 C 3.875535 4.155404 4.154338 2.514809 2.734015 15 H 4.155458 4.331098 4.668659 2.732712 2.515649 16 H 4.154371 4.668641 4.327594 2.733243 3.064213 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.469644 1.070000 0.000000 14 C 2.731941 1.540000 2.148263 0.000000 15 H 3.060272 2.148263 3.024610 1.070000 0.000000 16 H 2.513973 2.148263 2.468642 1.070000 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 3.172992 -0.103019 0.023220 2 1 0 3.228073 -0.908834 0.725023 3 1 0 3.254397 -0.489823 -0.971092 4 6 0 1.825206 0.624872 0.182121 5 1 0 1.770126 1.430689 -0.519680 6 6 0 0.673861 -0.363718 -0.079974 7 1 0 0.755156 -0.750372 -1.074353 8 1 0 0.729057 -1.169636 0.621702 9 6 0 -0.673928 0.364104 0.079205 10 1 0 -0.728990 1.170455 -0.621985 11 1 0 -0.755464 0.750140 1.073804 12 6 0 -1.825180 -0.624362 -0.183767 13 1 0 -1.768806 -1.431861 0.515996 14 6 0 -3.173077 0.102534 -0.021300 15 1 0 -3.229213 0.910387 -0.720673 16 1 0 -3.253579 0.486384 0.974229 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6435320 1.2928355 1.2430866 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 207.9801473721 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722479. 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) = -231.333746067 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0027 ********************************************************************** 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 -- -11.20412 -11.20403 -11.19285 -11.19269 -11.18928 Alpha occ. eigenvalues -- -11.18917 -1.10521 -1.03300 -0.95407 -0.85878 Alpha occ. eigenvalues -- -0.78883 -0.76946 -0.66329 -0.60512 -0.58137 Alpha occ. eigenvalues -- -0.56427 -0.56092 -0.52320 -0.50107 -0.49292 Alpha occ. eigenvalues -- -0.47099 -0.29186 -0.28115 Alpha virt. eigenvalues -- 0.02964 0.04008 0.26303 0.28061 0.29070 Alpha virt. eigenvalues -- 0.31846 0.33873 0.34887 0.36436 0.37885 Alpha virt. eigenvalues -- 0.38341 0.38496 0.41175 0.42551 0.43115 Alpha virt. eigenvalues -- 0.49664 0.51270 0.90289 0.91293 0.93164 Alpha virt. eigenvalues -- 0.93260 0.95896 0.98086 1.00727 1.00771 Alpha virt. eigenvalues -- 1.02795 1.04221 1.06021 1.07988 1.09976 Alpha virt. eigenvalues -- 1.11228 1.19213 1.19547 1.24671 1.28712 Alpha virt. eigenvalues -- 1.33362 1.37212 1.38872 1.41757 1.42803 Alpha virt. eigenvalues -- 1.43620 1.44234 1.46047 1.46123 1.55854 Alpha virt. eigenvalues -- 1.79442 1.97825 2.15435 2.15691 2.25857 Alpha virt. eigenvalues -- 2.61784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441845 0.370580 0.352048 0.420527 -0.053195 -0.091147 2 H 0.370580 0.533610 -0.043041 -0.062146 0.003729 -0.001586 3 H 0.352048 -0.043041 0.496778 -0.055070 -0.001997 0.008899 4 C 0.420527 -0.062146 -0.055070 5.540728 0.372387 0.218960 5 H -0.053195 0.003729 -0.001997 0.372387 0.529359 -0.066687 6 C -0.091147 -0.001586 0.008899 0.218960 -0.066687 5.593366 7 H -0.016863 -0.000463 0.001932 -0.045235 -0.001464 0.397834 8 H 0.003659 0.003533 -0.000211 -0.047326 0.003601 0.370461 9 C 0.006346 0.000034 -0.000394 -0.079892 0.000843 0.161665 10 H 0.000052 0.000002 -0.000004 -0.003216 0.002643 -0.035962 11 H -0.000232 -0.000004 0.000006 0.006359 -0.000086 -0.057602 12 C -0.000145 -0.000002 0.000013 0.004045 -0.000133 -0.079860 13 H 0.000000 -0.000001 0.000000 -0.000132 0.000000 0.000837 14 C 0.000000 0.000000 0.000000 -0.000145 0.000000 0.006340 15 H 0.000000 0.000000 0.000000 -0.000002 -0.000001 0.000033 16 H 0.000000 0.000000 0.000000 0.000013 0.000000 -0.000395 7 8 9 10 11 12 1 C -0.016863 0.003659 0.006346 0.000052 -0.000232 -0.000145 2 H -0.000463 0.003533 0.000034 0.000002 -0.000004 -0.000002 3 H 0.001932 -0.000211 -0.000394 -0.000004 0.000006 0.000013 4 C -0.045235 -0.047326 -0.079892 -0.003216 0.006359 0.004045 5 H -0.001464 0.003601 0.000843 0.002643 -0.000086 -0.000133 6 C 0.397834 0.370461 0.161665 -0.035962 -0.057602 -0.079860 7 H 0.491845 -0.025869 -0.057597 -0.002234 0.003452 0.006365 8 H -0.025869 0.495668 -0.036005 0.003115 -0.002240 -0.003205 9 C -0.057597 -0.036005 5.593583 0.370424 0.397874 0.218771 10 H -0.002234 0.003115 0.370424 0.495660 -0.025875 -0.047333 11 H 0.003452 -0.002240 0.397874 -0.025875 0.491934 -0.045258 12 C 0.006365 -0.003205 0.218771 -0.047333 -0.045258 5.540831 13 H -0.000086 0.002648 -0.066715 0.003600 -0.001451 0.372403 14 C -0.000231 0.000052 -0.091127 0.003678 -0.016920 0.420615 15 H -0.000004 0.000002 -0.001582 0.003526 -0.000465 -0.062138 16 H 0.000006 -0.000004 0.008894 -0.000211 0.001941 -0.055073 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000132 -0.000145 -0.000002 0.000013 5 H 0.000000 0.000000 -0.000001 0.000000 6 C 0.000837 0.006340 0.000033 -0.000395 7 H -0.000086 -0.000231 -0.000004 0.000006 8 H 0.002648 0.000052 0.000002 -0.000004 9 C -0.066715 -0.091127 -0.001582 0.008894 10 H 0.003600 0.003678 0.003526 -0.000211 11 H -0.001451 -0.016920 -0.000465 0.001941 12 C 0.372403 0.420615 -0.062138 -0.055073 13 H 0.529400 -0.053195 0.003729 -0.001998 14 C -0.053195 5.441741 0.370582 0.352058 15 H 0.003729 0.370582 0.533615 -0.043043 16 H -0.001998 0.352058 -0.043043 0.496814 Mulliken charges: 1 1 C -0.433475 2 H 0.195756 3 H 0.241043 4 C -0.269854 5 H 0.211003 6 C -0.425157 7 H 0.248614 8 H 0.232122 9 C -0.425120 10 H 0.232135 11 H 0.248569 12 C -0.269896 13 H 0.210961 14 C -0.433449 15 H 0.195748 16 H 0.240999 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003324 4 C -0.058851 6 C 0.055579 9 C 0.055585 12 C -0.058935 14 C 0.003299 Electronic spatial extent (au): = 954.7070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0018 Y= -0.0020 Z= 0.0014 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2217 YY= -39.5853 ZZ= -39.2788 XY= -5.7885 XZ= -4.5837 YZ= -1.1799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8597 YY= 3.7766 ZZ= 4.0831 XY= -5.7885 XZ= -4.5837 YZ= -1.1799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0138 YYY= -0.0077 ZZZ= 0.0122 XYY= 0.0007 XXY= -0.0046 XXZ= 0.0080 XZZ= 0.0046 YZZ= 0.0005 YYZ= -0.0064 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1428.5298 YYYY= -119.4793 ZZZZ= -69.1013 XXXY= -65.0869 XXXZ= -32.1668 YYYX= -9.1033 YYYZ= -5.2550 ZZZX= -11.9280 ZZZY= -0.9745 XXYY= -220.1061 XXZZ= -206.9737 YYZZ= -29.8388 XXYZ= -3.9764 YYXZ= -5.1276 ZZXY= -9.6197 N-N= 2.079801473721D+02 E-N=-9.529036887970D+02 KE= 2.307112470418D+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 0.081003026 -0.113055295 0.031878796 2 1 0.002445876 0.007771017 0.007090875 3 1 -0.052483670 0.009385623 -0.027781584 4 6 -0.036665775 0.137060784 -0.053800427 5 1 -0.005127389 -0.009172082 -0.005340188 6 6 -0.012822408 -0.042913047 0.051873482 7 1 -0.001840879 0.003997652 -0.008132637 8 1 0.008435311 0.006900590 0.006321445 9 6 0.012795516 0.042752196 -0.051912774 10 1 -0.008455215 -0.006896673 -0.006317055 11 1 0.001816519 -0.003979330 0.008116037 12 6 0.036731345 -0.136942005 0.054137916 13 1 0.005145225 0.009184610 0.005311057 14 6 -0.081044657 0.112992598 -0.032115408 15 1 -0.002435147 -0.007791500 -0.007073684 16 1 0.052502321 -0.009295138 0.027744150 ------------------------------------------------------------------- Cartesian Forces: Max 0.137060784 RMS 0.046635498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100773854 RMS 0.027391281 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02957 0.02957 0.04356 0.04357 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11123 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.66483907D-01 EMin= 2.36824054D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.09926679 RMS(Int)= 0.00883647 Iteration 2 RMS(Cart)= 0.00749728 RMS(Int)= 0.00191804 Iteration 3 RMS(Cart)= 0.00007675 RMS(Int)= 0.00191727 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00191727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01027 0.00000 0.01125 0.01125 2.03325 R2 2.02201 0.00961 0.00000 0.01053 0.01053 2.03254 R3 2.91018 -0.10074 0.00000 -0.13162 -0.13162 2.77856 R4 2.02201 0.01039 0.00000 0.01138 0.01138 2.03339 R5 2.91018 0.01083 0.00000 0.01415 0.01415 2.92433 R6 2.02201 0.00791 0.00000 0.00867 0.00867 2.03067 R7 2.02201 0.01123 0.00000 0.01230 0.01230 2.03430 R8 2.91018 0.00566 0.00000 0.00740 0.00740 2.91758 R9 2.02201 0.01123 0.00000 0.01230 0.01230 2.03431 R10 2.02201 0.00790 0.00000 0.00865 0.00865 2.03066 R11 2.91018 0.01087 0.00000 0.01420 0.01420 2.92438 R12 2.02201 0.01040 0.00000 0.01139 0.01139 2.03339 R13 2.91018 -0.10077 0.00000 -0.13167 -0.13167 2.77851 R14 2.02201 0.01027 0.00000 0.01125 0.01125 2.03325 R15 2.02201 0.00961 0.00000 0.01053 0.01053 2.03253 A1 1.91063 0.00618 0.00000 0.03379 0.02781 1.93845 A2 1.91063 0.00971 0.00000 0.02887 0.02505 1.93568 A3 1.91063 0.05271 0.00000 0.10659 0.10297 2.01360 A4 1.91063 -0.01743 0.00000 -0.01328 -0.01791 1.89273 A5 1.91063 0.06301 0.00000 0.10033 0.09785 2.00848 A6 1.91063 0.00806 0.00000 0.03862 0.03647 1.94711 A7 1.91063 -0.00979 0.00000 -0.01860 -0.01857 1.89207 A8 1.91063 -0.00046 0.00000 0.00346 0.00340 1.91403 A9 1.91063 0.01668 0.00000 0.02632 0.02631 1.93695 A10 1.91063 0.00154 0.00000 -0.00044 -0.00049 1.91015 A11 1.91063 -0.00260 0.00000 -0.00387 -0.00376 1.90687 A12 1.91063 -0.00539 0.00000 -0.00688 -0.00702 1.90361 A13 1.91077 -0.00540 0.00000 -0.00692 -0.00706 1.90371 A14 1.91058 -0.00259 0.00000 -0.00387 -0.00376 1.90681 A15 1.91055 0.01664 0.00000 0.02626 0.02625 1.93681 A16 1.91063 0.00154 0.00000 -0.00045 -0.00049 1.91014 A17 1.91063 -0.00043 0.00000 0.00351 0.00344 1.91408 A18 1.91063 -0.00976 0.00000 -0.01853 -0.01850 1.89213 A19 1.91063 0.00806 0.00000 0.03862 0.03647 1.94710 A20 1.91063 0.06303 0.00000 0.10036 0.09788 2.00852 A21 1.91063 -0.01743 0.00000 -0.01328 -0.01790 1.89273 A22 1.91063 0.00973 0.00000 0.02889 0.02507 1.93571 A23 1.91063 0.05270 0.00000 0.10657 0.10294 2.01358 A24 1.91063 0.00618 0.00000 0.03380 0.02782 1.93845 D1 3.14159 -0.01571 0.00000 -0.02131 -0.02306 3.11853 D2 -1.04720 0.02208 0.00000 0.07929 0.07674 -0.97046 D3 -1.04720 0.03009 0.00000 0.10303 0.10559 -0.94161 D4 1.04720 0.06788 0.00000 0.20364 0.20538 1.25257 D5 -1.04739 -0.00988 0.00000 -0.03323 -0.03459 -1.08198 D6 1.04700 -0.01426 0.00000 -0.04304 -0.04438 1.00262 D7 3.14140 -0.01092 0.00000 -0.03323 -0.03442 3.10698 D8 1.04700 0.01230 0.00000 0.03559 0.03682 1.08383 D9 3.14140 0.00792 0.00000 0.02578 0.02703 -3.11476 D10 -1.04739 0.01126 0.00000 0.03559 0.03700 -1.01040 D11 1.04655 -0.00636 0.00000 -0.01615 -0.01613 1.03043 D12 -1.04789 -0.00335 0.00000 -0.00899 -0.00898 -1.05687 D13 3.14099 0.00000 0.00000 -0.00001 -0.00001 3.14098 D14 -1.04784 -0.00300 0.00000 -0.00712 -0.00711 -1.05495 D15 3.14090 0.00001 0.00000 0.00003 0.00003 3.14094 D16 1.04659 0.00336 0.00000 0.00902 0.00901 1.05560 D17 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D18 1.04651 0.00301 0.00000 0.00716 0.00715 1.05365 D19 -1.04780 0.00636 0.00000 0.01614 0.01612 -1.03168 D20 1.04485 -0.01124 0.00000 -0.03555 -0.03695 1.00790 D21 3.13924 0.01095 0.00000 0.03330 0.03449 -3.10945 D22 3.13936 -0.00793 0.00000 -0.02579 -0.02704 3.11232 D23 -1.04943 0.01426 0.00000 0.04306 0.04440 -1.00503 D24 -1.04943 -0.01228 0.00000 -0.03554 -0.03678 -1.08621 D25 1.04496 0.00990 0.00000 0.03330 0.03466 1.07963 D26 1.04663 -0.02207 0.00000 -0.07925 -0.07669 0.96994 D27 -1.04777 -0.06787 0.00000 -0.20360 -0.20534 -1.25311 D28 3.14102 0.01573 0.00000 0.02138 0.02312 -3.11904 D29 1.04663 -0.03007 0.00000 -0.10297 -0.10553 0.94110 Item Value Threshold Converged? Maximum Force 0.100774 0.000450 NO RMS Force 0.027391 0.000300 NO Maximum Displacement 0.457982 0.001800 NO RMS Displacement 0.099229 0.001200 NO Predicted change in Energy=-8.782853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095820 -0.137805 -0.000861 2 1 0 -2.735465 0.396618 0.860655 3 1 0 -2.961079 0.439631 -0.898228 4 6 0 -2.546219 -1.501003 -0.040400 5 1 0 -2.948897 -2.005594 -0.901252 6 6 0 -1.001597 -1.586829 -0.001781 7 1 0 -0.612378 -1.092034 -0.872654 8 1 0 -0.633545 -1.096839 0.883271 9 6 0 -0.529595 -3.056818 0.002242 10 1 0 -0.898146 -3.547071 -0.882459 11 1 0 -0.918296 -3.551382 0.873469 12 6 0 1.015089 -3.142424 0.039978 13 1 0 1.418345 -2.635490 0.899184 14 6 0 1.564806 -4.505637 0.003669 15 1 0 1.203492 -5.042584 -0.855873 16 1 0 1.431217 -5.080498 0.902858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075952 0.000000 3 H 1.075572 1.773815 0.000000 4 C 1.470352 2.109189 2.161952 0.000000 5 H 2.078684 2.986719 2.445257 1.076024 0.000000 6 C 2.546653 2.772030 2.957993 1.547487 2.185495 7 H 2.799654 3.118965 2.804112 2.144678 2.508930 8 H 2.786438 2.578565 3.309365 2.162138 3.061243 9 C 3.886664 4.186759 4.352943 2.547381 2.788260 10 H 4.150913 4.686882 4.488845 2.758913 2.565557 11 H 4.142292 4.346145 4.820795 2.772968 3.108446 12 C 5.092051 5.221589 5.433347 3.922199 4.229833 13 H 5.237003 5.142888 5.645034 4.229379 4.765620 14 C 6.387442 6.577147 6.764076 5.092180 5.238570 15 H 6.578145 6.931577 6.884775 5.221889 5.144677 16 H 6.763209 6.881993 7.280660 5.433464 5.647588 6 7 8 9 10 6 C 0.000000 7 H 1.074585 0.000000 8 H 1.076507 1.756059 0.000000 9 C 1.543914 2.152364 2.151403 0.000000 10 H 2.151475 2.471632 3.031740 1.076510 0.000000 11 H 2.152318 3.031654 2.471024 1.074579 1.756050 12 C 2.547282 2.772300 2.759267 1.547515 2.162198 13 H 2.787032 3.105721 2.564751 2.185519 3.061268 14 C 3.886631 4.142555 4.150464 2.546683 2.787509 15 H 4.187378 4.347932 4.687027 2.771862 2.579564 16 H 4.352320 4.820433 4.487000 2.958239 3.311298 11 12 13 14 15 11 H 0.000000 12 C 2.144745 0.000000 13 H 2.509863 1.076026 0.000000 14 C 2.798741 1.470325 2.078665 0.000000 15 H 3.117096 2.109183 2.986719 1.075952 0.000000 16 H 2.803439 2.161910 2.445045 1.075570 1.773818 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 3.192092 -0.090554 0.044475 2 1 0 3.260740 -0.969922 0.660650 3 1 0 3.497279 -0.301174 -0.965156 4 6 0 1.874372 0.546604 0.184401 5 1 0 1.857124 1.431101 -0.428130 6 6 0 0.666051 -0.373761 -0.111575 7 1 0 0.726015 -0.693680 -1.135680 8 1 0 0.698793 -1.233823 0.535023 9 6 0 -0.666110 0.374218 0.111018 10 1 0 -0.698665 1.234668 -0.535076 11 1 0 -0.726314 0.693535 1.135289 12 6 0 -1.874312 -0.546062 -0.185859 13 1 0 -1.855893 -1.432066 0.424460 14 6 0 -3.192200 0.090009 -0.042892 15 1 0 -3.261863 0.971148 -0.656418 16 1 0 -3.496570 0.297497 0.967632 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8717302 1.2572485 1.2154051 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 207.4980708934 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999375 -0.035258 0.001558 0.001985 Ang= -4.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722284. 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) = -231.424606806 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.086553980 -0.085018194 0.029766301 2 1 0.002747176 0.008587274 0.000790830 3 1 -0.053505990 -0.001875856 -0.012520620 4 6 -0.035416489 0.115956202 -0.058118399 5 1 0.003725403 -0.010543160 -0.003530167 6 6 -0.015849538 -0.036656709 0.047566449 7 1 -0.003315472 0.003443986 -0.004981041 8 1 0.005386495 0.005201296 0.002455142 9 6 0.015826094 0.036527933 -0.047615014 10 1 -0.005399010 -0.005196841 -0.002452787 11 1 0.003302782 -0.003435640 0.004972004 12 6 0.035471980 -0.115814968 0.058389418 13 1 -0.003712605 0.010551482 0.003501130 14 6 -0.086592309 0.084940880 -0.029900342 15 1 -0.002729406 -0.008585997 -0.000771554 16 1 0.053506908 0.001918312 0.012448648 ------------------------------------------------------------------- Cartesian Forces: Max 0.115956202 RMS 0.041277441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085511262 RMS 0.022763592 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= -9.09D-02 DEPred=-8.78D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 5.0454D-01 1.4098D+00 Trust test= 1.03D+00 RLast= 4.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.588 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15254246 RMS(Int)= 0.04053069 Iteration 2 RMS(Cart)= 0.04210321 RMS(Int)= 0.01129626 Iteration 3 RMS(Cart)= 0.00339521 RMS(Int)= 0.01095675 Iteration 4 RMS(Cart)= 0.00005464 RMS(Int)= 0.01095666 Iteration 5 RMS(Cart)= 0.00000205 RMS(Int)= 0.01095666 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01095666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00582 0.02249 0.00000 0.02249 2.05575 R2 2.03254 0.00274 0.02106 0.00000 0.02106 2.05359 R3 2.77856 -0.08549 -0.26323 0.00000 -0.26323 2.51533 R4 2.03339 0.00637 0.02277 0.00000 0.02277 2.05616 R5 2.92433 -0.00150 0.02830 0.00000 0.02830 2.95262 R6 2.03067 0.00442 0.01733 0.00000 0.01733 2.04800 R7 2.03430 0.00623 0.02459 0.00000 0.02459 2.05890 R8 2.91758 0.00209 0.01479 0.00000 0.01479 2.93237 R9 2.03431 0.00623 0.02460 0.00000 0.02460 2.05891 R10 2.03066 0.00442 0.01731 0.00000 0.01731 2.04797 R11 2.92438 -0.00149 0.02840 0.00000 0.02840 2.95278 R12 2.03339 0.00638 0.02277 0.00000 0.02277 2.05617 R13 2.77851 -0.08551 -0.26333 0.00000 -0.26333 2.51518 R14 2.03325 0.00582 0.02250 0.00000 0.02250 2.05575 R15 2.03253 0.00274 0.02105 0.00000 0.02105 2.05358 A1 1.93845 0.00061 0.05562 0.00000 0.02293 1.96138 A2 1.93568 0.01101 0.05010 0.00000 0.02234 1.95802 A3 2.01360 0.03805 0.20594 0.00000 0.17984 2.19345 A4 1.89273 -0.00921 -0.03581 0.00000 -0.05946 1.83327 A5 2.00848 0.04592 0.19570 0.00000 0.18006 2.18855 A6 1.94711 0.00041 0.07295 0.00000 0.05975 2.00685 A7 1.89207 -0.00839 -0.03714 0.00000 -0.03693 1.85514 A8 1.91403 -0.00019 0.00680 0.00000 0.00639 1.92043 A9 1.93695 0.01110 0.05263 0.00000 0.05253 1.98948 A10 1.91015 0.00054 -0.00097 0.00000 -0.00122 1.90893 A11 1.90687 -0.00018 -0.00753 0.00000 -0.00690 1.89997 A12 1.90361 -0.00297 -0.01404 0.00000 -0.01487 1.88874 A13 1.90371 -0.00298 -0.01412 0.00000 -0.01495 1.88876 A14 1.90681 -0.00017 -0.00752 0.00000 -0.00690 1.89991 A15 1.93681 0.01108 0.05250 0.00000 0.05241 1.98921 A16 1.91014 0.00053 -0.00099 0.00000 -0.00124 1.90890 A17 1.91408 -0.00017 0.00689 0.00000 0.00649 1.92057 A18 1.89213 -0.00838 -0.03701 0.00000 -0.03680 1.85533 A19 1.94710 0.00040 0.07294 0.00000 0.05973 2.00683 A20 2.00852 0.04592 0.19577 0.00000 0.18012 2.18864 A21 1.89273 -0.00921 -0.03581 0.00000 -0.05946 1.83327 A22 1.93571 0.01102 0.05015 0.00000 0.02239 1.95810 A23 2.01358 0.03804 0.20589 0.00000 0.17979 2.19336 A24 1.93845 0.00061 0.05564 0.00000 0.02294 1.96140 D1 3.11853 -0.00912 -0.04611 0.00000 -0.04988 3.06865 D2 -0.97046 0.01821 0.15347 0.00000 0.14125 -0.82922 D3 -0.94161 0.03358 0.21117 0.00000 0.22340 -0.71822 D4 1.25257 0.06091 0.41076 0.00000 0.41453 1.66710 D5 -1.08198 -0.01089 -0.06918 0.00000 -0.07603 -1.15801 D6 1.00262 -0.01537 -0.08877 0.00000 -0.09553 0.90708 D7 3.10698 -0.01207 -0.06883 0.00000 -0.07468 3.03230 D8 1.08383 0.01337 0.07365 0.00000 0.07978 1.16360 D9 -3.11476 0.00889 0.05406 0.00000 0.06027 -3.05449 D10 -1.01040 0.01219 0.07400 0.00000 0.08112 -0.92927 D11 1.03043 -0.00485 -0.03225 0.00000 -0.03210 0.99833 D12 -1.05687 -0.00362 -0.01796 0.00000 -0.01787 -1.07474 D13 3.14098 0.00000 -0.00001 0.00000 -0.00001 3.14097 D14 -1.05495 -0.00123 -0.01423 0.00000 -0.01416 -1.06911 D15 3.14094 0.00001 0.00007 0.00000 0.00007 3.14100 D16 1.05560 0.00363 0.01801 0.00000 0.01793 1.07353 D17 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D18 1.05365 0.00124 0.01429 0.00000 0.01423 1.06788 D19 -1.03168 0.00485 0.03224 0.00000 0.03209 -0.99960 D20 1.00790 -0.01217 -0.07390 0.00000 -0.08103 0.92687 D21 -3.10945 0.01209 0.06899 0.00000 0.07484 -3.03461 D22 3.11232 -0.00889 -0.05408 0.00000 -0.06029 3.05203 D23 -1.00503 0.01537 0.08881 0.00000 0.09558 -0.90945 D24 -1.08621 -0.01336 -0.07356 0.00000 -0.07969 -1.16591 D25 1.07963 0.01091 0.06932 0.00000 0.07617 1.15580 D26 0.96994 -0.01820 -0.15338 0.00000 -0.14116 0.82878 D27 -1.25311 -0.06090 -0.41068 0.00000 -0.41446 -1.66757 D28 -3.11904 0.00914 0.04625 0.00000 0.05002 -3.06902 D29 0.94110 -0.03357 -0.21105 0.00000 -0.22328 0.71782 Item Value Threshold Converged? Maximum Force 0.085511 0.000450 NO RMS Force 0.022764 0.000300 NO Maximum Displacement 0.783841 0.001800 NO RMS Displacement 0.170091 0.001200 NO Predicted change in Energy=-1.352170D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097312 -0.133846 -0.034681 2 1 0 -2.744461 0.442440 0.817855 3 1 0 -3.375737 0.497549 -0.874187 4 6 0 -2.501306 -1.320922 -0.120311 5 1 0 -2.988360 -1.821857 -0.954423 6 6 0 -0.963258 -1.571617 -0.006984 7 1 0 -0.513662 -1.099445 -0.872689 8 1 0 -0.575396 -1.108270 0.899619 9 6 0 -0.568044 -3.072114 0.007838 10 1 0 -0.956469 -3.535630 -0.898447 11 1 0 -1.017167 -3.544089 0.873872 12 6 0 0.970219 -3.322408 0.120290 13 1 0 1.458035 -2.819299 0.952654 14 6 0 1.566327 -4.509514 0.037019 15 1 0 1.212493 -5.088198 -0.813485 16 1 0 1.846008 -5.138539 0.877878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087855 0.000000 3 H 1.086716 1.806808 0.000000 4 C 1.331055 2.012145 2.154019 0.000000 5 H 1.925404 2.885741 2.352901 1.088072 0.000000 6 C 2.573352 2.812378 3.294471 1.562460 2.249732 7 H 2.882687 3.195593 3.277478 2.136785 2.579280 8 H 2.860503 2.667626 3.683334 2.189658 3.125551 9 C 3.877167 4.212483 4.626403 2.611627 2.889120 10 H 4.111136 4.686966 4.703188 2.810151 2.658708 11 H 4.096612 4.345008 4.995337 2.851935 3.192858 12 C 5.170663 5.334748 5.870979 4.014389 4.367724 13 H 5.379376 5.321474 6.140373 4.367238 4.939864 14 C 6.395400 6.611690 7.094009 5.170832 5.380671 15 H 6.612607 6.993334 7.228839 5.335275 5.323158 16 H 7.093387 7.226572 7.880472 5.871092 6.142379 6 7 8 9 10 6 C 0.000000 7 H 1.083756 0.000000 8 H 1.089521 1.773405 0.000000 9 C 1.551743 2.160951 2.156852 0.000000 10 H 2.156872 2.476234 3.044723 1.089530 0.000000 11 H 2.160893 3.046354 2.475690 1.083737 1.773378 12 C 2.611476 2.851224 2.810461 1.562545 2.189844 13 H 2.887954 3.190199 2.658059 2.249798 3.125626 14 C 3.877109 4.096644 4.110902 2.573423 2.861476 15 H 4.213156 4.346639 4.687334 2.812380 2.668723 16 H 4.625785 4.994678 4.701781 3.294652 3.684906 11 12 13 14 15 11 H 0.000000 12 C 2.136992 0.000000 13 H 2.580340 1.088077 0.000000 14 C 2.882153 1.330976 1.925341 0.000000 15 H 3.194187 2.012125 2.885730 1.087856 0.000000 16 H 3.277203 2.153898 2.352655 1.086710 1.806816 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 3.196008 -0.079281 0.065683 2 1 0 3.289793 -1.056806 0.533739 3 1 0 3.861027 0.037223 -0.785861 4 6 0 1.959635 0.405218 0.157052 5 1 0 2.014871 1.402977 -0.273444 6 6 0 0.651810 -0.383926 -0.171775 7 1 0 0.673672 -0.577900 -1.237807 8 1 0 0.641443 -1.330470 0.367672 9 6 0 -0.651869 0.384443 0.171641 10 1 0 -0.641213 1.331290 -0.367285 11 1 0 -0.673960 0.577858 1.237750 12 6 0 -1.959547 -0.404705 -0.158161 13 1 0 -2.013809 -1.403590 0.269855 14 6 0 -3.196110 0.078695 -0.064711 15 1 0 -3.290870 1.057499 -0.529892 16 1 0 -3.860513 -0.040749 0.786900 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4285151 1.2151915 1.1817986 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 208.0790390752 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= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998056 -0.062144 0.001867 0.004335 Ang= -7.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722062. 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) = -231.542173507 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.057069188 0.028384928 0.044184727 2 1 -0.000369399 0.012664764 -0.008181907 3 1 -0.039315406 -0.022003637 0.008705270 4 6 -0.011306239 0.009576913 -0.075375638 5 1 0.019867925 -0.018510779 -0.002478053 6 6 -0.015360969 -0.018263194 0.038414881 7 1 -0.004262517 0.001579239 0.001149271 8 1 0.000264155 0.002567829 -0.004918231 9 6 0.015346669 0.018191982 -0.038470358 10 1 -0.000257951 -0.002564642 0.004919024 11 1 0.004264273 -0.001586943 -0.001144201 12 6 0.011314070 -0.009318763 0.075394162 13 1 -0.019864139 0.018515987 0.002445928 14 6 -0.057077670 -0.028578329 -0.044035821 15 1 0.000397574 -0.012634520 0.008207344 16 1 0.039290434 0.021979165 -0.008816399 ------------------------------------------------------------------- Cartesian Forces: Max 0.075394162 RMS 0.026684057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043829380 RMS 0.013265243 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00251 Eigenvalues --- 0.01251 0.01328 0.01689 0.02067 0.03887 Eigenvalues --- 0.03893 0.05329 0.05334 0.09351 0.09359 Eigenvalues --- 0.12833 0.12864 0.13808 0.13972 0.15605 Eigenvalues --- 0.16000 0.16000 0.16640 0.21690 0.22080 Eigenvalues --- 0.22165 0.22847 0.28294 0.28519 0.28519 Eigenvalues --- 0.28519 0.34009 0.36946 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37783 RFO step: Lambda=-8.68397559D-02 EMin= 2.36782567D-03 Quartic linear search produced a step of 0.37685. Iteration 1 RMS(Cart)= 0.08881481 RMS(Int)= 0.05607266 Iteration 2 RMS(Cart)= 0.05052050 RMS(Int)= 0.00984265 Iteration 3 RMS(Cart)= 0.00593965 RMS(Int)= 0.00775360 Iteration 4 RMS(Cart)= 0.00010633 RMS(Int)= 0.00775293 Iteration 5 RMS(Cart)= 0.00000161 RMS(Int)= 0.00775293 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00775293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 0.00018 0.00848 -0.00846 0.00002 2.05577 R2 2.05359 -0.00944 0.00794 -0.03015 -0.02221 2.03138 R3 2.51533 0.01208 -0.09920 0.13433 0.03513 2.55046 R4 2.05616 0.00153 0.00858 -0.00543 0.00315 2.05931 R5 2.95262 -0.02151 0.01066 -0.07279 -0.06213 2.89049 R6 2.04800 -0.00200 0.00653 -0.01140 -0.00487 2.04313 R7 2.05890 -0.00291 0.00927 -0.01635 -0.00708 2.05181 R8 2.93237 -0.00556 0.00557 -0.02166 -0.01609 2.91628 R9 2.05891 -0.00291 0.00927 -0.01636 -0.00709 2.05182 R10 2.04797 -0.00199 0.00652 -0.01138 -0.00486 2.04311 R11 2.95278 -0.02154 0.01070 -0.07291 -0.06220 2.89058 R12 2.05617 0.00153 0.00858 -0.00543 0.00315 2.05932 R13 2.51518 0.01216 -0.09924 0.13460 0.03537 2.55054 R14 2.05575 0.00017 0.00848 -0.00846 0.00002 2.05577 R15 2.05358 -0.00943 0.00793 -0.03013 -0.02220 2.03138 A1 1.96138 -0.00571 0.00864 0.01161 -0.00398 1.95740 A2 1.95802 0.01927 0.00842 0.11179 0.09695 2.05498 A3 2.19345 0.00566 0.06777 -0.00963 0.03513 2.22858 A4 1.83327 0.01887 -0.02241 0.15100 0.11947 1.95274 A5 2.18855 0.00846 0.06786 -0.01978 0.03897 2.22751 A6 2.00685 -0.01441 0.02252 -0.05559 -0.04463 1.96222 A7 1.85514 -0.00288 -0.01392 -0.00719 -0.02099 1.83415 A8 1.92043 0.00155 0.00241 0.00534 0.00769 1.92812 A9 1.98948 -0.00339 0.01980 -0.03120 -0.01141 1.97806 A10 1.90893 -0.00189 -0.00046 -0.00912 -0.00981 1.89911 A11 1.89997 0.00375 -0.00260 0.01887 0.01625 1.91622 A12 1.88874 0.00277 -0.00560 0.02305 0.01717 1.90591 A13 1.88876 0.00276 -0.00563 0.02305 0.01714 1.90590 A14 1.89991 0.00376 -0.00260 0.01892 0.01629 1.91621 A15 1.98921 -0.00339 0.01975 -0.03113 -0.01139 1.97782 A16 1.90890 -0.00188 -0.00047 -0.00910 -0.00981 1.89909 A17 1.92057 0.00155 0.00245 0.00532 0.00771 1.92828 A18 1.85533 -0.00289 -0.01387 -0.00729 -0.02104 1.83429 A19 2.00683 -0.01442 0.02251 -0.05561 -0.04465 1.96218 A20 2.18864 0.00845 0.06788 -0.01983 0.03894 2.22758 A21 1.83327 0.01888 -0.02241 0.15103 0.11950 1.95277 A22 1.95810 0.01928 0.00844 0.11179 0.09696 2.05506 A23 2.19336 0.00566 0.06775 -0.00959 0.03515 2.22851 A24 1.96140 -0.00571 0.00865 0.01162 -0.00397 1.95742 D1 3.06865 0.00241 -0.01880 0.06444 0.03920 3.10785 D2 -0.82922 0.01282 0.05323 0.14786 0.20152 -0.62769 D3 -0.71822 0.03342 0.08419 0.26646 0.35022 -0.36800 D4 1.66710 0.04383 0.15621 0.34989 0.51254 2.17964 D5 -1.15801 -0.01176 -0.02865 -0.08673 -0.11475 -1.27276 D6 0.90708 -0.01483 -0.03600 -0.09885 -0.13427 0.77281 D7 3.03230 -0.01245 -0.02814 -0.08683 -0.11423 2.91807 D8 1.16360 0.01270 0.03006 0.07927 0.10866 1.27226 D9 -3.05449 0.00963 0.02271 0.06715 0.08914 -2.96535 D10 -0.92927 0.01200 0.03057 0.07918 0.10918 -0.82009 D11 0.99833 -0.00175 -0.01210 -0.00279 -0.01482 0.98350 D12 -1.07474 -0.00319 -0.00674 -0.01569 -0.02253 -1.09727 D13 3.14097 0.00000 0.00000 0.00003 0.00003 3.14100 D14 -1.06911 0.00144 -0.00534 0.01289 0.00772 -1.06140 D15 3.14100 0.00000 0.00003 -0.00002 0.00001 3.14101 D16 1.07353 0.00319 0.00676 0.01571 0.02257 1.09609 D17 3.14095 0.00000 0.00000 0.00002 0.00002 3.14097 D18 1.06788 -0.00144 0.00536 -0.01288 -0.00769 1.06019 D19 -0.99960 0.00175 0.01209 0.00285 0.01488 -0.98472 D20 0.92687 -0.01200 -0.03054 -0.07915 -0.10911 0.81775 D21 -3.03461 0.01246 0.02820 0.08684 0.11431 -2.92031 D22 3.05203 -0.00962 -0.02272 -0.06710 -0.08909 2.96294 D23 -0.90945 0.01484 0.03602 0.09889 0.13433 -0.77513 D24 -1.16591 -0.01270 -0.03003 -0.07927 -0.10864 -1.27454 D25 1.15580 0.01176 0.02871 0.08672 0.11478 1.27058 D26 0.82878 -0.01281 -0.05319 -0.14770 -0.20133 0.62745 D27 -1.66757 -0.04382 -0.15619 -0.34982 -0.51244 -2.18001 D28 -3.06902 -0.00239 0.01885 -0.06429 -0.03900 -3.10802 D29 0.71782 -0.03341 -0.08414 -0.26640 -0.35011 0.36771 Item Value Threshold Converged? Maximum Force 0.043829 0.000450 NO RMS Force 0.013265 0.000300 NO Maximum Displacement 0.518921 0.001800 NO RMS Displacement 0.133115 0.001200 NO Predicted change in Energy=-9.787420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.043171 -0.084740 -0.036408 2 1 0 -2.703331 0.558508 0.772413 3 1 0 -3.650338 0.445129 -0.747836 4 6 0 -2.412037 -1.265375 -0.207623 5 1 0 -2.849554 -1.845835 -1.019523 6 6 0 -0.925595 -1.566982 -0.009764 7 1 0 -0.429351 -1.098958 -0.848596 8 1 0 -0.564874 -1.112973 0.908201 9 6 0 -0.605610 -3.076532 0.010780 10 1 0 -0.966897 -3.530648 -0.906915 11 1 0 -1.101378 -3.544435 0.849948 12 6 0 0.881061 -3.377770 0.207831 13 1 0 1.319419 -2.795346 1.017873 14 6 0 1.512057 -4.558836 0.038745 15 1 0 1.171319 -5.204141 -0.768056 16 1 0 2.120190 -5.086825 0.750747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087866 0.000000 3 H 1.074962 1.794669 0.000000 4 C 1.349646 2.090903 2.179689 0.000000 5 H 2.026193 3.002213 2.442045 1.089741 0.000000 6 C 2.584933 2.879211 3.466636 1.529583 2.190660 7 H 2.918962 3.247437 3.573389 2.090355 2.538587 8 H 2.844557 2.717588 3.832783 2.163400 3.077819 9 C 3.859372 4.265447 4.716775 2.567327 2.758881 10 H 4.116185 4.749374 4.799268 2.776491 2.528967 11 H 4.065178 4.405270 4.996672 2.833795 3.071853 12 C 5.128674 5.353588 6.005117 3.934375 4.215532 13 H 5.243194 5.243196 6.190064 4.215023 4.736337 14 C 6.385396 6.670456 7.232476 5.128947 5.244422 15 H 6.671244 7.112952 7.427182 5.354288 5.244890 16 H 7.231926 7.425403 8.133096 6.005250 6.191625 6 7 8 9 10 6 C 0.000000 7 H 1.081177 0.000000 8 H 1.085773 1.762073 0.000000 9 C 1.543229 2.163422 2.159303 0.000000 10 H 2.159299 2.491079 3.049824 1.085779 0.000000 11 H 2.163406 3.052381 2.490630 1.081167 1.762057 12 C 2.567159 2.833056 2.776789 1.529628 2.163557 13 H 2.757717 3.069142 2.528432 2.190671 3.077778 14 C 3.859494 4.065366 4.116257 2.585057 2.845462 15 H 4.266261 4.406945 4.749933 2.879372 2.718791 16 H 4.716405 4.996113 4.798527 3.466816 3.834010 11 12 13 14 15 11 H 0.000000 12 C 2.090492 0.000000 13 H 2.539605 1.089745 0.000000 14 C 2.918408 1.349690 2.026253 0.000000 15 H 3.246185 2.090989 3.002294 1.087864 0.000000 16 H 3.573137 2.179694 2.442021 1.074962 1.794681 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 3.190385 -0.094469 0.073397 2 1 0 3.351299 -1.114112 0.416743 3 1 0 4.027635 0.281677 -0.486130 4 6 0 1.927739 0.381984 0.089561 5 1 0 1.880841 1.419462 -0.240557 6 6 0 0.636932 -0.383455 -0.206316 7 1 0 0.640583 -0.538439 -1.276321 8 1 0 0.647086 -1.350365 0.287531 9 6 0 -0.636937 0.383780 0.206193 10 1 0 -0.646768 1.350947 -0.287170 11 1 0 -0.640863 0.538241 1.276263 12 6 0 -1.927617 -0.381612 -0.090591 13 1 0 -1.879884 -1.419875 0.236937 14 6 0 -3.190561 0.094106 -0.072400 15 1 0 -3.352339 1.114543 -0.412965 16 1 0 -4.027236 -0.284088 0.486605 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1250257 1.2237475 1.1870671 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 208.5424310691 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= 9.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.027118 0.000075 -0.002047 Ang= -3.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721843. 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) = -231.623910028 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0027 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 0.047165320 -0.005399894 0.025538821 2 1 0.002677640 0.000964956 -0.007971718 3 1 -0.021744792 -0.021211368 0.005937457 4 6 -0.024067770 0.033603347 -0.053248326 5 1 0.007072528 -0.003532056 0.003772254 6 6 -0.014122461 -0.008141385 0.029157859 7 1 0.002026207 0.000017273 -0.000757533 8 1 0.002093832 0.001940924 -0.001632547 9 6 0.014095755 0.008084447 -0.029180518 10 1 -0.002086173 -0.001943709 0.001634393 11 1 -0.002026931 -0.000017421 0.000758613 12 6 0.024126554 -0.033526242 0.053290539 13 1 -0.007067129 0.003512845 -0.003777344 14 6 -0.047201553 0.005392454 -0.025479793 15 1 -0.002664865 -0.000936311 0.007972341 16 1 0.021723838 0.021192140 -0.006014497 ------------------------------------------------------------------- Cartesian Forces: Max 0.053290539 RMS 0.020091547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032654123 RMS 0.009508970 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= -8.17D-02 DEPred=-9.79D-02 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 8.4853D-01 3.1166D+00 Trust test= 8.35D-01 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00337 Eigenvalues --- 0.00573 0.00681 0.00783 0.02686 0.03907 Eigenvalues --- 0.03937 0.05280 0.05286 0.09314 0.09334 Eigenvalues --- 0.11982 0.12817 0.12957 0.14683 0.15639 Eigenvalues --- 0.16000 0.16000 0.17146 0.21484 0.22034 Eigenvalues --- 0.22090 0.22503 0.26637 0.28519 0.28519 Eigenvalues --- 0.28520 0.36404 0.36763 0.37200 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.44528 RFO step: Lambda=-6.07773917D-02 EMin= 2.36629919D-03 Quartic linear search produced a step of 1.27195. Iteration 1 RMS(Cart)= 0.11110139 RMS(Int)= 0.12417172 Iteration 2 RMS(Cart)= 0.07327979 RMS(Int)= 0.06683864 Iteration 3 RMS(Cart)= 0.05065118 RMS(Int)= 0.02098240 Iteration 4 RMS(Cart)= 0.01565689 RMS(Int)= 0.01371052 Iteration 5 RMS(Cart)= 0.00051747 RMS(Int)= 0.01369867 Iteration 6 RMS(Cart)= 0.00000833 RMS(Int)= 0.01369867 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.01369867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05577 -0.00452 0.00003 -0.01998 -0.01995 2.03581 R2 2.03138 -0.00210 -0.02825 0.01195 -0.01630 2.01509 R3 2.55046 -0.03259 0.04469 -0.17527 -0.13059 2.41988 R4 2.05931 -0.00377 0.00401 -0.01980 -0.01579 2.04353 R5 2.89049 -0.00656 -0.07902 0.02414 -0.05489 2.83561 R6 2.04313 0.00153 -0.00620 0.01075 0.00455 2.04768 R7 2.05181 0.00013 -0.00901 0.00656 -0.00245 2.04936 R8 2.91628 -0.00196 -0.02046 0.00384 -0.01662 2.89966 R9 2.05182 0.00013 -0.00902 0.00655 -0.00246 2.04936 R10 2.04311 0.00153 -0.00618 0.01073 0.00456 2.04767 R11 2.89058 -0.00656 -0.07912 0.02417 -0.05495 2.83563 R12 2.05932 -0.00377 0.00401 -0.01981 -0.01581 2.04351 R13 2.55054 -0.03265 0.04498 -0.17581 -0.13083 2.41971 R14 2.05577 -0.00452 0.00002 -0.01999 -0.01997 2.03580 R15 2.03138 -0.00210 -0.02824 0.01194 -0.01630 2.01509 A1 1.95740 0.00634 -0.00506 0.09777 0.05694 2.01434 A2 2.05498 0.00768 0.12332 0.00336 0.09091 2.14589 A3 2.22858 -0.01027 0.04469 -0.11485 -0.10593 2.12265 A4 1.95274 0.00751 0.15196 0.00566 0.13697 2.08971 A5 2.22751 -0.00267 0.04957 -0.04797 -0.02184 2.20567 A6 1.96222 0.00115 -0.05677 0.08471 0.00175 1.96397 A7 1.83415 0.00117 -0.02669 0.03604 0.00937 1.84352 A8 1.92812 0.00120 0.00979 0.00424 0.01413 1.94225 A9 1.97806 -0.00182 -0.01452 -0.00477 -0.01924 1.95883 A10 1.89911 -0.00130 -0.01248 -0.00578 -0.01849 1.88062 A11 1.91622 -0.00031 0.02066 -0.02238 -0.00193 1.91429 A12 1.90591 0.00101 0.02184 -0.00659 0.01524 1.92115 A13 1.90590 0.00101 0.02180 -0.00657 0.01523 1.92113 A14 1.91621 -0.00031 0.02072 -0.02240 -0.00189 1.91431 A15 1.97782 -0.00180 -0.01449 -0.00468 -0.01912 1.95870 A16 1.89909 -0.00130 -0.01247 -0.00579 -0.01849 1.88061 A17 1.92828 0.00119 0.00980 0.00414 0.01405 1.94233 A18 1.83429 0.00117 -0.02676 0.03604 0.00929 1.84358 A19 1.96218 0.00116 -0.05680 0.08480 0.00182 1.96400 A20 2.22758 -0.00268 0.04953 -0.04799 -0.02189 2.20570 A21 1.95277 0.00750 0.15199 0.00555 0.13691 2.08967 A22 2.05506 0.00767 0.12333 0.00329 0.09084 2.14590 A23 2.22851 -0.01027 0.04471 -0.11485 -0.10592 2.12259 A24 1.95742 0.00634 -0.00506 0.09780 0.05696 2.01438 D1 3.10785 0.00104 0.04986 0.08385 0.12201 -3.05332 D2 -0.62769 0.01347 0.25633 0.19620 0.46502 -0.16267 D3 -0.36800 0.01697 0.44546 0.05134 0.48431 0.11631 D4 2.17964 0.02940 0.65192 0.16369 0.82732 3.00696 D5 -1.27276 -0.00807 -0.14595 -0.06798 -0.20687 -1.47963 D6 0.77281 -0.00836 -0.17078 -0.05257 -0.21633 0.55649 D7 2.91807 -0.00745 -0.14530 -0.06144 -0.19983 2.71824 D8 1.27226 0.00615 0.13821 0.02281 0.15409 1.42635 D9 -2.96535 0.00587 0.11338 0.03822 0.14463 -2.82072 D10 -0.82009 0.00678 0.13887 0.02935 0.16113 -0.65896 D11 0.98350 -0.00103 -0.01885 0.00283 -0.01595 0.96755 D12 -1.09727 0.00013 -0.02866 0.02733 -0.00143 -1.09871 D13 3.14100 0.00000 0.00004 -0.00001 0.00002 3.14102 D14 -1.06140 -0.00116 0.00982 -0.02447 -0.01449 -1.07589 D15 3.14101 0.00000 0.00001 0.00002 0.00003 3.14104 D16 1.09609 -0.00013 0.02870 -0.02731 0.00149 1.09758 D17 3.14097 0.00000 0.00003 0.00002 0.00005 3.14103 D18 1.06019 0.00116 -0.00978 0.02452 0.01457 1.07477 D19 -0.98472 0.00103 0.01892 -0.00282 0.01603 -0.96869 D20 0.81775 -0.00677 -0.13879 -0.02927 -0.16097 0.65678 D21 -2.92031 0.00745 0.14539 0.06143 0.19992 -2.72039 D22 2.96294 -0.00586 -0.11332 -0.03811 -0.14446 2.81847 D23 -0.77513 0.00836 0.17085 0.05259 0.21642 -0.55870 D24 -1.27454 -0.00615 -0.13818 -0.02274 -0.15399 -1.42853 D25 1.27058 0.00807 0.14600 0.06796 0.20690 1.47748 D26 0.62745 -0.01347 -0.25608 -0.19617 -0.46474 0.16271 D27 -2.18001 -0.02939 -0.65180 -0.16350 -0.82700 -3.00701 D28 -3.10802 -0.00103 -0.04960 -0.08385 -0.12176 3.05340 D29 0.36771 -0.01696 -0.44533 -0.05119 -0.48403 -0.11632 Item Value Threshold Converged? Maximum Force 0.032654 0.000450 NO RMS Force 0.009509 0.000300 NO Maximum Displacement 0.614548 0.001800 NO RMS Displacement 0.216393 0.001200 NO Predicted change in Energy=-7.552655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894078 -0.114322 -0.058960 2 1 0 -2.488860 0.608452 0.629506 3 1 0 -3.856168 0.119924 -0.454671 4 6 0 -2.287273 -1.199000 -0.367263 5 1 0 -2.702243 -1.848761 -1.125558 6 6 0 -0.876430 -1.562463 -0.008052 7 1 0 -0.255136 -1.111574 -0.772805 8 1 0 -0.590153 -1.133476 0.945941 9 6 0 -0.654494 -3.080662 0.009348 10 1 0 -0.941316 -3.509702 -0.944459 11 1 0 -1.275361 -3.531507 0.774467 12 6 0 0.756605 -3.443926 0.367809 13 1 0 1.172687 -2.792712 1.124235 14 6 0 1.362628 -4.529422 0.061202 15 1 0 0.956427 -5.253499 -0.625299 16 1 0 2.325076 -4.763109 0.456375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077307 0.000000 3 H 1.066337 1.812079 0.000000 4 C 1.280543 2.073902 2.051495 0.000000 5 H 2.045167 3.027157 2.378519 1.081388 0.000000 6 C 2.484071 2.778360 3.450903 1.500539 2.159717 7 H 2.910000 3.148728 3.819061 2.074052 2.579964 8 H 2.712299 2.596061 3.768232 2.146861 3.043626 9 C 3.717469 4.166420 4.550800 2.519614 2.645537 10 H 4.015718 4.672414 4.680859 2.735708 2.427424 11 H 3.871951 4.316579 4.637272 2.787132 2.911653 12 C 4.959424 5.198394 5.886865 3.852949 4.091250 13 H 5.011218 5.021912 6.022107 4.090942 4.579050 14 C 6.134093 6.446292 7.008450 4.959543 5.011738 15 H 6.446570 6.914261 7.215529 5.198762 5.022785 16 H 7.008307 7.215098 7.929805 5.886852 6.022448 6 7 8 9 10 6 C 0.000000 7 H 1.083584 0.000000 8 H 1.084475 1.751229 0.000000 9 C 1.534433 2.156052 2.161685 0.000000 10 H 2.161667 2.500265 3.056693 1.084476 0.000000 11 H 2.156065 3.048112 2.499893 1.083579 1.751219 12 C 2.519519 2.786483 2.736087 1.500552 2.146930 13 H 2.644705 2.909238 2.427439 2.159741 3.043448 14 C 3.717663 3.872262 4.016039 2.484024 2.712810 15 H 4.167026 4.318007 4.672825 2.778320 2.596944 16 H 4.550766 4.637035 4.681077 3.450841 3.768645 11 12 13 14 15 11 H 0.000000 12 C 2.074108 0.000000 13 H 2.580909 1.081381 0.000000 14 C 2.909221 1.280458 2.045062 0.000000 15 H 3.147296 2.073824 3.027063 1.077298 0.000000 16 H 3.818530 2.051388 2.378341 1.066339 1.812099 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 3.063647 -0.118418 0.081260 2 1 0 3.244376 -1.166432 0.253289 3 1 0 3.932903 0.498957 0.063448 4 6 0 1.889332 0.371262 -0.063606 5 1 0 1.771343 1.416296 -0.315366 6 6 0 0.614335 -0.404750 -0.217891 7 1 0 0.541344 -0.639373 -1.273248 8 1 0 0.655274 -1.341492 0.327018 9 6 0 -0.614304 0.404678 0.217723 10 1 0 -0.654906 1.341667 -0.326786 11 1 0 -0.541606 0.638833 1.273199 12 6 0 -1.889294 -0.371210 0.062631 13 1 0 -1.770949 -1.416802 0.311861 14 6 0 -3.063740 0.118533 -0.080202 15 1 0 -3.244816 1.166887 -0.249723 16 1 0 -3.932822 -0.499112 -0.063181 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6100776 1.3114799 1.2649738 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 213.6762733679 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= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008731 -0.000957 0.000212 Ang= 1.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722355. 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. DSYEVD-2 returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 22973542 trying DSYEV. SCF Done: E(RHF) = -231.680541808 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0003 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 -0.024583576 0.040722254 0.022116915 2 1 0.000513724 -0.001442166 -0.000614605 3 1 -0.005336287 0.002002551 -0.002051630 4 6 0.024310330 -0.037059317 -0.030519796 5 1 -0.004948905 -0.000676960 0.005746247 6 6 -0.000786950 0.001633332 0.002329962 7 1 0.006647501 -0.002142280 -0.000182652 8 1 -0.000390531 0.000607060 0.000298526 9 6 0.000763067 -0.001631446 -0.002330496 10 1 0.000397841 -0.000611974 -0.000298334 11 1 -0.006649188 0.002143418 0.000181742 12 6 -0.024319282 0.037246276 0.030505456 13 1 0.004941894 0.000665879 -0.005747868 14 6 0.024615974 -0.040879994 -0.022090697 15 1 -0.000512477 0.001432761 0.000610728 16 1 0.005336864 -0.002009396 0.002046504 ------------------------------------------------------------------- Cartesian Forces: Max 0.040879994 RMS 0.015567748 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 0.053731531 RMS 0.009818157 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.66D-02 DEPred=-7.55D-02 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 1.68D+00 DXNew= 1.4270D+00 5.0460D+00 Trust test= 7.50D-01 RLast= 1.68D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 40532824 trying DSYEV. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00255 0.00292 0.00330 0.02476 0.03949 Eigenvalues --- 0.04053 0.05297 0.05316 0.09197 0.09291 Eigenvalues --- 0.12738 0.12779 0.13327 0.15719 0.15916 Eigenvalues --- 0.16000 0.16000 0.17171 0.21347 0.21969 Eigenvalues --- 0.22069 0.22074 0.27259 0.28519 0.28519 Eigenvalues --- 0.28525 0.36640 0.37018 0.37219 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37274 0.53490 RFO step: Lambda=-2.36003295D-02 EMin= 2.36317852D-03 Quartic linear search produced a step of -0.04501. Iteration 1 RMS(Cart)= 0.06971421 RMS(Int)= 0.00510039 Iteration 2 RMS(Cart)= 0.00633368 RMS(Int)= 0.00208826 Iteration 3 RMS(Cart)= 0.00001550 RMS(Int)= 0.00208824 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00208824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03581 -0.00117 0.00090 -0.01070 -0.00980 2.02601 R2 2.01509 0.00602 0.00073 0.01766 0.01839 2.03348 R3 2.41988 0.05359 0.00588 0.11947 0.12534 2.54522 R4 2.04353 -0.00172 0.00071 -0.01265 -0.01194 2.03159 R5 2.83561 0.01158 0.00247 0.04792 0.05039 2.88600 R6 2.04768 0.00305 -0.00020 0.00752 0.00731 2.05499 R7 2.04936 0.00040 0.00011 0.00029 0.00040 2.04976 R8 2.89966 0.00430 0.00075 0.01498 0.01573 2.91539 R9 2.04936 0.00040 0.00011 0.00029 0.00040 2.04976 R10 2.04767 0.00305 -0.00021 0.00751 0.00730 2.05497 R11 2.83563 0.01159 0.00247 0.04797 0.05045 2.88608 R12 2.04351 -0.00172 0.00071 -0.01264 -0.01193 2.03158 R13 2.41971 0.05373 0.00589 0.11970 0.12559 2.54530 R14 2.03580 -0.00116 0.00090 -0.01068 -0.00978 2.02601 R15 2.01509 0.00602 0.00073 0.01766 0.01839 2.03348 A1 2.01434 0.00034 -0.00256 0.03963 0.03782 2.05215 A2 2.14589 -0.00204 -0.00409 -0.01768 -0.02102 2.12486 A3 2.12265 0.00170 0.00477 -0.02226 -0.01675 2.10590 A4 2.08971 -0.00156 -0.00617 -0.00477 -0.01637 2.07334 A5 2.20567 -0.00253 0.00098 -0.02957 -0.03392 2.17175 A6 1.96397 0.00519 -0.00008 0.07911 0.07378 2.03775 A7 1.84352 0.00436 -0.00042 0.05484 0.05458 1.89809 A8 1.94225 -0.00227 -0.00064 -0.01414 -0.01474 1.92751 A9 1.95883 0.00219 0.00087 0.00718 0.00795 1.96678 A10 1.88062 0.00004 0.00083 -0.00612 -0.00565 1.87496 A11 1.91429 -0.00380 0.00009 -0.02566 -0.02615 1.88814 A12 1.92115 -0.00050 -0.00069 -0.01454 -0.01546 1.90569 A13 1.92113 -0.00050 -0.00069 -0.01452 -0.01544 1.90569 A14 1.91431 -0.00380 0.00009 -0.02569 -0.02618 1.88813 A15 1.95870 0.00221 0.00086 0.00729 0.00806 1.96676 A16 1.88061 0.00005 0.00083 -0.00613 -0.00567 1.87494 A17 1.94233 -0.00229 -0.00063 -0.01423 -0.01482 1.92750 A18 1.84358 0.00436 -0.00042 0.05483 0.05458 1.89816 A19 1.96400 0.00519 -0.00008 0.07913 0.07380 2.03780 A20 2.20570 -0.00254 0.00099 -0.02959 -0.03394 2.17175 A21 2.08967 -0.00155 -0.00616 -0.00478 -0.01638 2.07329 A22 2.14590 -0.00203 -0.00409 -0.01769 -0.02103 2.12487 A23 2.12259 0.00171 0.00477 -0.02221 -0.01670 2.10590 A24 2.01438 0.00033 -0.00256 0.03959 0.03778 2.05216 D1 -3.05332 -0.00319 -0.00549 -0.09571 -0.09827 3.13160 D2 -0.16267 0.00322 -0.02093 0.14743 0.12354 -0.03913 D3 0.11631 -0.00338 -0.02180 -0.08202 -0.10086 0.01545 D4 3.00696 0.00303 -0.03724 0.16113 0.12095 3.12791 D5 -1.47963 -0.00424 0.00931 -0.14796 -0.14042 -1.62005 D6 0.55649 -0.00283 0.00974 -0.13081 -0.12317 0.43332 D7 2.71824 -0.00358 0.00899 -0.15521 -0.14848 2.56976 D8 1.42635 0.00103 -0.00694 0.07122 0.06660 1.49295 D9 -2.82072 0.00244 -0.00651 0.08837 0.08385 -2.73687 D10 -0.65896 0.00169 -0.00725 0.06397 0.05854 -0.60042 D11 0.96755 0.00175 0.00072 0.02411 0.02485 0.99240 D12 -1.09871 0.00432 0.00006 0.05602 0.05573 -1.04298 D13 3.14102 0.00000 0.00000 0.00002 0.00002 3.14104 D14 -1.07589 -0.00256 0.00065 -0.03185 -0.03082 -1.10670 D15 3.14104 0.00000 0.00000 0.00006 0.00006 3.14110 D16 1.09758 -0.00431 -0.00007 -0.05594 -0.05565 1.04193 D17 3.14103 0.00000 0.00000 0.00004 0.00004 3.14106 D18 1.07477 0.00257 -0.00066 0.03195 0.03092 1.10568 D19 -0.96869 -0.00175 -0.00072 -0.02405 -0.02479 -0.99348 D20 0.65678 -0.00169 0.00725 -0.06391 -0.05848 0.59830 D21 -2.72039 0.00358 -0.00900 0.15527 0.14854 -2.57185 D22 2.81847 -0.00244 0.00650 -0.08826 -0.08375 2.73472 D23 -0.55870 0.00284 -0.00974 0.13092 0.12327 -0.43543 D24 -1.42853 -0.00103 0.00693 -0.07117 -0.06656 -1.49509 D25 1.47748 0.00424 -0.00931 0.14801 0.14047 1.61794 D26 0.16271 -0.00322 0.02092 -0.14756 -0.12368 0.03903 D27 -3.00701 -0.00302 0.03723 -0.16098 -0.12081 -3.12782 D28 3.05340 0.00319 0.00548 0.09558 0.09812 -3.13166 D29 -0.11632 0.00339 0.02179 0.08216 0.10099 -0.01533 Item Value Threshold Converged? Maximum Force 0.053732 0.000450 NO RMS Force 0.009818 0.000300 NO Maximum Displacement 0.189666 0.001800 NO RMS Displacement 0.068549 0.001200 NO Predicted change in Energy=-1.607605D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933918 -0.073269 -0.051239 2 1 0 -2.495372 0.607797 0.651091 3 1 0 -3.928865 0.142510 -0.399735 4 6 0 -2.284766 -1.177513 -0.467545 5 1 0 -2.773060 -1.832816 -1.166059 6 6 0 -0.868062 -1.558095 -0.042738 7 1 0 -0.165956 -1.162243 -0.772740 8 1 0 -0.626968 -1.110863 0.915594 9 6 0 -0.662718 -3.084656 0.044101 10 1 0 -0.904328 -3.531944 -0.914075 11 1 0 -1.364478 -3.480425 0.774466 12 6 0 0.754252 -3.465234 0.468177 13 1 0 1.243733 -2.808829 1.164818 14 6 0 1.402328 -4.570736 0.053395 15 1 0 0.962598 -5.253009 -0.647023 16 1 0 2.397489 -4.786434 0.401329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072120 0.000000 3 H 1.076071 1.837289 0.000000 4 C 1.346872 2.117318 2.109531 0.000000 5 H 2.089187 3.055444 2.413514 1.075070 0.000000 6 C 2.544119 2.796538 3.519661 1.527204 2.228529 7 H 3.060726 3.253693 4.000124 2.140732 2.720544 8 H 2.708023 2.552389 3.768761 2.160049 3.075745 9 C 3.773048 4.166685 4.612950 2.555390 2.735898 10 H 4.101969 4.703044 4.786855 2.765564 2.538246 11 H 3.841047 4.243548 4.591349 2.773612 2.909357 12 C 5.037640 5.213741 5.975004 3.917253 4.216331 13 H 5.139538 5.090988 6.157434 4.216172 4.745548 14 C 6.248294 6.508956 7.130332 5.037857 5.139761 15 H 6.509032 6.927604 7.286919 5.214139 5.091391 16 H 7.130402 7.286988 8.059711 5.975178 6.157527 6 7 8 9 10 6 C 0.000000 7 H 1.087454 0.000000 8 H 1.084686 1.750898 0.000000 9 C 1.542756 2.147016 2.157924 0.000000 10 H 2.157921 2.486092 3.047335 1.084686 0.000000 11 H 2.146999 3.033854 2.485691 1.087444 1.750876 12 C 2.555409 2.773162 2.766047 1.527247 2.160083 13 H 2.735362 2.907336 2.538646 2.228596 3.075526 14 C 3.773582 3.841854 4.102700 2.544196 2.708459 15 H 4.167597 4.245445 4.703813 2.796615 2.553193 16 H 4.613371 4.591780 4.787653 3.519733 3.769088 11 12 13 14 15 11 H 0.000000 12 C 2.140809 0.000000 13 H 2.721430 1.075067 0.000000 14 C 3.060055 1.346915 2.089193 0.000000 15 H 3.252379 2.117360 3.055457 1.072121 0.000000 16 H 3.999661 2.109565 2.413501 1.076071 1.837292 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 3.119030 -0.144205 0.102954 2 1 0 3.239462 -1.197772 0.260860 3 1 0 3.998552 0.472636 0.165213 4 6 0 1.911880 0.403043 -0.136574 5 1 0 1.844487 1.466513 -0.278923 6 6 0 0.612884 -0.390661 -0.259028 7 1 0 0.445868 -0.628326 -1.306967 8 1 0 0.690537 -1.329509 0.278632 9 6 0 -0.612714 0.390310 0.258746 10 1 0 -0.690053 1.329397 -0.278543 11 1 0 -0.445910 0.627530 1.306810 12 6 0 -1.911845 -0.403143 0.135567 13 1 0 -1.844385 -1.466933 0.275462 14 6 0 -3.119225 0.144648 -0.101788 15 1 0 -3.239803 1.198574 -0.257173 16 1 0 -3.998803 -0.472054 -0.164636 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1874733 1.2695555 1.2268104 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 209.8056883951 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008850 -0.001210 0.001419 Ang= -1.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722048. 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) = -231.686485136 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0028 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 0.014890149 -0.034682895 -0.011635599 2 1 0.000116373 0.001287791 0.000409157 3 1 0.002555498 0.001235978 0.000936493 4 6 -0.010730630 0.030748477 0.015477337 5 1 0.001249459 -0.001050273 -0.000971515 6 6 -0.002279837 0.002722865 -0.005086640 7 1 -0.000118262 0.000272458 0.000139532 8 1 -0.001647165 0.001668014 -0.000569497 9 6 0.002288324 -0.002719216 0.005077645 10 1 0.001651064 -0.001668780 0.000567844 11 1 0.000118152 -0.000275492 -0.000138645 12 6 0.010717736 -0.030820622 -0.015439092 13 1 -0.001249392 0.001054125 0.000972780 14 6 -0.014889742 0.034745282 0.011605826 15 1 -0.000116214 -0.001285702 -0.000410369 16 1 -0.002555513 -0.001232008 -0.000935257 ------------------------------------------------------------------- Cartesian Forces: Max 0.034745282 RMS 0.011034490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038060710 RMS 0.006813117 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.94D-03 DEPred=-1.61D-02 R= 3.70D-01 Trust test= 3.70D-01 RLast= 5.63D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00239 0.00260 0.00306 0.02847 0.03937 Eigenvalues --- 0.04008 0.05338 0.05340 0.09184 0.09370 Eigenvalues --- 0.12621 0.12774 0.14362 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.17367 0.21290 0.21975 Eigenvalues --- 0.22001 0.22156 0.28039 0.28519 0.28519 Eigenvalues --- 0.28538 0.36710 0.37115 0.37210 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37451 0.68819 RFO step: Lambda=-3.58520603D-03 EMin= 2.35830383D-03 Quartic linear search produced a step of -0.33660. Iteration 1 RMS(Cart)= 0.07384426 RMS(Int)= 0.00331585 Iteration 2 RMS(Cart)= 0.00478334 RMS(Int)= 0.00139756 Iteration 3 RMS(Cart)= 0.00000999 RMS(Int)= 0.00139753 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00139753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02601 0.00113 0.00330 0.00209 0.00539 2.03140 R2 2.03348 -0.00242 -0.00619 -0.00461 -0.01080 2.02268 R3 2.54522 -0.03801 -0.04219 -0.02919 -0.07138 2.47384 R4 2.03159 0.00070 0.00402 0.00163 0.00565 2.03723 R5 2.88600 -0.00928 -0.01696 -0.02339 -0.04035 2.84564 R6 2.05499 -0.00007 -0.00246 0.00084 -0.00162 2.05337 R7 2.04976 -0.00018 -0.00013 -0.00116 -0.00129 2.04847 R8 2.91539 0.00172 -0.00529 0.00401 -0.00129 2.91410 R9 2.04976 -0.00018 -0.00013 -0.00116 -0.00129 2.04847 R10 2.05497 -0.00007 -0.00246 0.00084 -0.00162 2.05336 R11 2.88608 -0.00929 -0.01698 -0.02341 -0.04039 2.84569 R12 2.03158 0.00071 0.00402 0.00163 0.00565 2.03723 R13 2.54530 -0.03806 -0.04227 -0.02913 -0.07140 2.47390 R14 2.02601 0.00113 0.00329 0.00209 0.00538 2.03140 R15 2.03348 -0.00242 -0.00619 -0.00461 -0.01080 2.02268 A1 2.05215 -0.00144 -0.01273 -0.01589 -0.03124 2.02091 A2 2.12486 -0.00018 0.00708 0.00861 0.01307 2.13794 A3 2.10590 0.00164 0.00564 0.01023 0.01325 2.11916 A4 2.07334 0.00169 0.00551 0.02106 0.02528 2.09862 A5 2.17175 -0.00002 0.01142 0.00199 0.01248 2.18423 A6 2.03775 -0.00167 -0.02483 -0.01781 -0.04330 1.99445 A7 1.89809 0.00095 -0.01837 0.01382 -0.00454 1.89355 A8 1.92751 -0.00100 0.00496 -0.01790 -0.01295 1.91456 A9 1.96678 -0.00267 -0.00268 -0.00813 -0.01076 1.95602 A10 1.87496 -0.00049 0.00190 -0.00181 0.00001 1.87498 A11 1.88814 0.00146 0.00880 0.01127 0.02021 1.90835 A12 1.90569 0.00188 0.00520 0.00367 0.00879 1.91448 A13 1.90569 0.00188 0.00520 0.00367 0.00879 1.91448 A14 1.88813 0.00146 0.00881 0.01128 0.02024 1.90836 A15 1.96676 -0.00267 -0.00271 -0.00809 -0.01076 1.95600 A16 1.87494 -0.00049 0.00191 -0.00181 0.00002 1.87496 A17 1.92750 -0.00100 0.00499 -0.01791 -0.01293 1.91458 A18 1.89816 0.00095 -0.01837 0.01377 -0.00459 1.89357 A19 2.03780 -0.00167 -0.02484 -0.01782 -0.04332 1.99448 A20 2.17175 -0.00002 0.01143 0.00197 0.01246 2.18421 A21 2.07329 0.00170 0.00551 0.02109 0.02531 2.09860 A22 2.12487 -0.00018 0.00708 0.00860 0.01310 2.13797 A23 2.10590 0.00164 0.00562 0.01023 0.01327 2.11917 A24 2.05216 -0.00144 -0.01272 -0.01591 -0.03122 2.02094 D1 3.13160 0.00025 0.03308 -0.08171 -0.05121 3.08038 D2 -0.03913 0.00048 -0.04158 0.14047 0.10122 0.06210 D3 0.01545 -0.00090 0.03395 -0.22216 -0.19055 -0.17511 D4 3.12791 -0.00068 -0.04071 0.00001 -0.03811 3.08979 D5 -1.62005 -0.00043 0.04727 -0.21595 -0.16701 -1.78706 D6 0.43332 -0.00104 0.04146 -0.22022 -0.17702 0.25630 D7 2.56976 -0.00122 0.04998 -0.23432 -0.18246 2.38730 D8 1.49295 -0.00016 -0.02242 0.00269 -0.02159 1.47136 D9 -2.73687 -0.00076 -0.02822 -0.00159 -0.03160 -2.76847 D10 -0.60042 -0.00095 -0.01971 -0.01569 -0.03704 -0.63747 D11 0.99240 0.00176 -0.00836 0.02608 0.01778 1.01018 D12 -1.04298 0.00051 -0.01876 0.01999 0.00128 -1.04170 D13 3.14104 0.00000 -0.00001 0.00019 0.00019 3.14123 D14 -1.10670 0.00125 0.01037 0.00625 0.01664 -1.09006 D15 3.14110 0.00000 -0.00002 0.00016 0.00014 3.14124 D16 1.04193 -0.00051 0.01873 -0.01963 -0.00095 1.04099 D17 3.14106 0.00000 -0.00001 0.00017 0.00016 3.14123 D18 1.10568 -0.00125 -0.01041 -0.00592 -0.01634 1.08934 D19 -0.99348 -0.00176 0.00835 -0.02571 -0.01743 -1.01091 D20 0.59830 0.00095 0.01969 0.01574 0.03708 0.63537 D21 -2.57185 0.00122 -0.05000 0.23434 0.18246 -2.38939 D22 2.73472 0.00076 0.02819 0.00167 0.03165 2.76637 D23 -0.43543 0.00104 -0.04149 0.22027 0.17703 -0.25840 D24 -1.49509 0.00016 0.02240 -0.00264 0.02163 -1.47347 D25 1.61794 0.00043 -0.04728 0.21596 0.16701 1.78495 D26 0.03903 -0.00047 0.04163 -0.14008 -0.10079 -0.06177 D27 -3.12782 0.00067 0.04067 -0.00055 0.03753 -3.09029 D28 -3.13166 -0.00025 -0.03303 0.08205 0.05161 -3.08005 D29 -0.01533 0.00090 -0.03399 0.22158 0.18993 0.17461 Item Value Threshold Converged? Maximum Force 0.038061 0.000450 NO RMS Force 0.006813 0.000300 NO Maximum Displacement 0.166820 0.001800 NO RMS Displacement 0.076253 0.001200 NO Predicted change in Energy=-5.174556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904616 -0.155040 -0.014767 2 1 0 -2.492728 0.519551 0.713817 3 1 0 -3.871530 0.103194 -0.394308 4 6 0 -2.224992 -1.160436 -0.505715 5 1 0 -2.692060 -1.847824 -1.192413 6 6 0 -0.836133 -1.557903 -0.080658 7 1 0 -0.132762 -1.209335 -0.831963 8 1 0 -0.584840 -1.066339 0.852228 9 6 0 -0.694634 -3.084832 0.082016 10 1 0 -0.946287 -3.576415 -0.850764 11 1 0 -1.397749 -3.433362 0.833569 12 6 0 0.694391 -3.482322 0.506591 13 1 0 1.162535 -2.793891 1.191507 14 6 0 1.372954 -4.489126 0.016978 15 1 0 0.960110 -5.164731 -0.710124 16 1 0 2.340252 -4.746946 0.395824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074970 0.000000 3 H 1.070355 1.817247 0.000000 4 C 1.309098 2.093155 2.078523 0.000000 5 H 2.073052 3.045966 2.415489 1.078058 0.000000 6 C 2.500197 2.773322 3.474371 1.505850 2.182778 7 H 3.076120 3.308764 3.986559 2.118078 2.662254 8 H 2.638846 2.484802 3.704590 2.131423 3.038364 9 C 3.671112 4.077241 4.525821 2.527988 2.672839 10 H 4.029857 4.649337 4.722809 2.755196 2.480419 11 H 3.706442 4.103516 4.487148 2.764816 2.879892 12 C 4.929043 5.120123 5.874961 3.865063 4.126288 13 H 4.996033 4.956616 6.020774 4.126025 4.629906 14 C 6.089574 6.365213 6.983063 4.929362 4.996344 15 H 6.365267 6.801527 7.155104 5.120648 4.957099 16 H 6.983038 7.155055 7.920505 5.875141 6.020928 6 7 8 9 10 6 C 0.000000 7 H 1.086595 0.000000 8 H 1.084002 1.749663 0.000000 9 C 1.542075 2.160682 2.163238 0.000000 10 H 2.163236 2.503047 3.054719 1.084003 0.000000 11 H 2.160687 3.052947 2.502792 1.086589 1.749646 12 C 2.527993 2.764485 2.755516 1.505873 2.131453 13 H 2.672217 2.878028 2.480497 2.182818 3.038148 14 C 3.671739 3.707414 4.030642 2.500239 2.639109 15 H 4.078226 4.105408 4.650230 2.773382 2.485332 16 H 4.526196 4.487533 4.723488 3.474426 3.704789 11 12 13 14 15 11 H 0.000000 12 C 2.118103 0.000000 13 H 2.663099 1.078056 0.000000 14 C 3.075428 1.309131 2.073069 0.000000 15 H 3.307586 2.093205 3.045991 1.074970 0.000000 16 H 3.986198 2.078558 2.415482 1.070355 1.817266 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 3.038340 -0.134768 0.142770 2 1 0 3.171254 -1.188962 0.305765 3 1 0 3.930177 0.456519 0.168595 4 6 0 1.884176 0.385296 -0.190662 5 1 0 1.778414 1.453528 -0.290182 6 6 0 0.592761 -0.378979 -0.316023 7 1 0 0.392107 -0.545982 -1.370792 8 1 0 0.696471 -1.350932 0.152606 9 6 0 -0.592584 0.378621 0.315637 10 1 0 -0.696060 1.350722 -0.152738 11 1 0 -0.392101 0.545318 1.370479 12 6 0 -1.884099 -0.385455 0.189816 13 1 0 -1.778241 -1.453889 0.287020 14 6 0 -3.038596 0.135281 -0.141535 15 1 0 -3.171648 1.189768 -0.302521 16 1 0 -3.930365 -0.456069 -0.168251 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5536426 1.3220750 1.2841731 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7536488319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.010108 -0.000566 0.000212 Ang= -1.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722385. 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) = -231.687958001 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0014 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 -0.000741698 0.013360608 -0.004787665 2 1 0.000541255 -0.001386530 0.000766945 3 1 -0.004559819 -0.001998769 0.002656327 4 6 -0.001796521 -0.016849574 0.006815716 5 1 0.000437623 0.005897816 -0.005443800 6 6 0.001591765 0.003701400 -0.001408631 7 1 0.002117119 -0.002265248 0.000065680 8 1 0.000869235 0.000567300 0.000460339 9 6 -0.001598176 -0.003701637 0.001418909 10 1 -0.000866479 -0.000569899 -0.000458743 11 1 -0.002121988 0.002268975 -0.000065952 12 6 0.001826065 0.016788740 -0.006861798 13 1 -0.000435494 -0.005889723 0.005456750 14 6 0.000744532 -0.013274070 0.004784094 15 1 -0.000549102 0.001376047 -0.000754241 16 1 0.004541683 0.001974564 -0.002643932 ------------------------------------------------------------------- Cartesian Forces: Max 0.016849574 RMS 0.005252022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009620722 RMS 0.002611871 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.47D-03 DEPred=-5.17D-03 R= 2.85D-01 Trust test= 2.85D-01 RLast= 5.62D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00237 0.00237 0.00237 0.00260 Eigenvalues --- 0.00280 0.00314 0.00941 0.03042 0.03998 Eigenvalues --- 0.04122 0.05297 0.05302 0.09142 0.09410 Eigenvalues --- 0.12508 0.12712 0.14683 0.15926 0.15977 Eigenvalues --- 0.16000 0.16000 0.16876 0.21181 0.21958 Eigenvalues --- 0.22017 0.22049 0.28369 0.28519 0.28519 Eigenvalues --- 0.28554 0.36559 0.37144 0.37211 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37553 0.55979 RFO step: Lambda=-5.37394217D-03 EMin= 1.94176389D-03 Quartic linear search produced a step of -0.39098. Iteration 1 RMS(Cart)= 0.06177534 RMS(Int)= 0.01278288 Iteration 2 RMS(Cart)= 0.00964074 RMS(Int)= 0.00254030 Iteration 3 RMS(Cart)= 0.00013938 RMS(Int)= 0.00253781 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00253781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03140 -0.00014 -0.00211 0.00393 0.00182 2.03322 R2 2.02268 0.00270 0.00422 0.00085 0.00508 2.02775 R3 2.47384 0.00962 0.02791 -0.05154 -0.02363 2.45021 R4 2.03723 -0.00048 -0.00221 0.00231 0.00010 2.03734 R5 2.84564 0.00538 0.01578 -0.01356 0.00221 2.84786 R6 2.05337 0.00060 0.00063 0.00265 0.00328 2.05665 R7 2.04847 0.00085 0.00050 0.00165 0.00215 2.05062 R8 2.91410 0.00125 0.00050 0.01010 0.01060 2.92470 R9 2.04847 0.00085 0.00051 0.00165 0.00215 2.05062 R10 2.05336 0.00060 0.00063 0.00265 0.00329 2.05664 R11 2.84569 0.00539 0.01579 -0.01357 0.00222 2.84791 R12 2.03723 -0.00048 -0.00221 0.00232 0.00011 2.03734 R13 2.47390 0.00957 0.02792 -0.05165 -0.02374 2.45016 R14 2.03140 -0.00014 -0.00210 0.00393 0.00183 2.03322 R15 2.02268 0.00269 0.00422 0.00085 0.00507 2.02775 A1 2.02091 0.00061 0.01222 -0.00942 -0.00328 2.01763 A2 2.13794 -0.00175 -0.00511 -0.00131 -0.01246 2.12548 A3 2.11916 0.00161 -0.00518 0.02682 0.01560 2.13476 A4 2.09862 -0.00244 -0.00988 0.00765 -0.00830 2.09032 A5 2.18423 -0.00042 -0.00488 0.00708 -0.00386 2.18037 A6 1.99445 0.00317 0.01693 0.00223 0.01306 2.00750 A7 1.89355 0.00197 0.00178 0.02884 0.03063 1.92418 A8 1.91456 0.00000 0.00506 -0.02289 -0.01788 1.89668 A9 1.95602 0.00013 0.00421 -0.00832 -0.00425 1.95177 A10 1.87498 0.00007 -0.00001 -0.00110 -0.00092 1.87406 A11 1.90835 -0.00192 -0.00790 0.00463 -0.00334 1.90501 A12 1.91448 -0.00024 -0.00344 -0.00047 -0.00401 1.91047 A13 1.91448 -0.00024 -0.00344 -0.00046 -0.00400 1.91048 A14 1.90836 -0.00192 -0.00791 0.00463 -0.00336 1.90501 A15 1.95600 0.00014 0.00421 -0.00827 -0.00419 1.95181 A16 1.87496 0.00007 -0.00001 -0.00110 -0.00093 1.87403 A17 1.91458 -0.00001 0.00505 -0.02291 -0.01791 1.89666 A18 1.89357 0.00197 0.00179 0.02880 0.03061 1.92418 A19 1.99448 0.00317 0.01694 0.00224 0.01306 2.00753 A20 2.18421 -0.00042 -0.00487 0.00707 -0.00389 2.18033 A21 2.09860 -0.00244 -0.00990 0.00769 -0.00830 2.09030 A22 2.13797 -0.00176 -0.00512 -0.00142 -0.01243 2.12554 A23 2.11917 0.00161 -0.00519 0.02671 0.01563 2.13480 A24 2.02094 0.00062 0.01221 -0.00953 -0.00324 2.01770 D1 3.08038 0.00075 0.02002 0.02370 0.04375 3.12413 D2 0.06210 -0.00274 -0.03958 -0.15329 -0.19234 -0.13024 D3 -0.17511 0.00598 0.07450 0.19923 0.27320 0.09809 D4 3.08979 0.00248 0.01490 0.02224 0.03712 3.12691 D5 -1.78706 -0.00005 0.06530 -0.05673 0.00865 -1.77841 D6 0.25630 0.00116 0.06921 -0.05431 0.01480 0.27111 D7 2.38730 0.00094 0.07134 -0.07664 -0.00531 2.38199 D8 1.47136 -0.00303 0.00844 -0.22473 -0.21619 1.25517 D9 -2.76847 -0.00182 0.01235 -0.22231 -0.21004 -2.97850 D10 -0.63747 -0.00203 0.01448 -0.24464 -0.23015 -0.86762 D11 1.01018 0.00008 -0.00695 0.03530 0.02829 1.03847 D12 -1.04170 0.00127 -0.00050 0.03418 0.03367 -1.00803 D13 3.14123 0.00000 -0.00007 0.00019 0.00012 3.14135 D14 -1.09006 -0.00118 -0.00651 0.00129 -0.00526 -1.09532 D15 3.14124 0.00000 -0.00006 0.00017 0.00012 3.14136 D16 1.04099 -0.00126 0.00037 -0.03382 -0.03344 1.00755 D17 3.14123 0.00000 -0.00006 0.00017 0.00011 3.14133 D18 1.08934 0.00118 0.00639 -0.00094 0.00549 1.09483 D19 -1.01091 -0.00008 0.00681 -0.03493 -0.02807 -1.03898 D20 0.63537 0.00204 -0.01450 0.24495 0.23045 0.86582 D21 -2.38939 -0.00094 -0.07134 0.07661 0.00529 -2.38410 D22 2.76637 0.00182 -0.01237 0.22266 0.21036 2.97673 D23 -0.25840 -0.00115 -0.06922 0.05432 -0.01479 -0.27319 D24 -1.47347 0.00303 -0.00846 0.22504 0.21648 -1.25699 D25 1.78495 0.00005 -0.06530 0.05670 -0.00868 1.77628 D26 -0.06177 0.00273 0.03941 0.15261 0.19149 0.12972 D27 -3.09029 -0.00245 -0.01468 -0.02058 -0.03524 -3.12553 D28 -3.08005 -0.00077 -0.02018 -0.02473 -0.04492 -3.12497 D29 0.17461 -0.00595 -0.07426 -0.19791 -0.27165 -0.09704 Item Value Threshold Converged? Maximum Force 0.009621 0.000450 NO RMS Force 0.002612 0.000300 NO Maximum Displacement 0.203409 0.001800 NO RMS Displacement 0.068526 0.001200 NO Predicted change in Energy=-5.260599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885593 -0.154897 -0.040034 2 1 0 -2.493562 0.445165 0.762380 3 1 0 -3.882983 0.085618 -0.354332 4 6 0 -2.239989 -1.178355 -0.505742 5 1 0 -2.670685 -1.766797 -1.299822 6 6 0 -0.833998 -1.559957 -0.120148 7 1 0 -0.134940 -1.257122 -0.897370 8 1 0 -0.564492 -1.024784 0.784555 9 6 0 -0.696585 -3.082539 0.121091 10 1 0 -0.966339 -3.617734 -0.783525 11 1 0 -1.395475 -3.385328 0.898476 12 6 0 0.709495 -3.464250 0.506364 13 1 0 1.141085 -2.874714 1.299147 14 6 0 1.354055 -4.489025 0.042169 15 1 0 0.960838 -5.090733 -0.758435 16 1 0 2.351076 -4.730306 0.357043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075933 0.000000 3 H 1.073041 1.818464 0.000000 4 C 1.296594 2.075633 2.078457 0.000000 5 H 2.057054 3.029328 2.407293 1.078112 0.000000 6 C 2.487902 2.748367 3.472618 1.507022 2.192678 7 H 3.084804 3.348977 4.018168 2.142617 2.617583 8 H 2.612310 2.425397 3.680006 2.120316 3.054711 9 C 3.659071 4.010620 4.518449 2.530006 2.765365 10 H 4.028344 4.607535 4.733480 2.765848 2.568526 11 H 3.679258 3.987104 4.450246 2.748774 3.013025 12 C 4.916811 5.060499 5.867983 3.866411 4.191572 13 H 5.040332 4.951805 6.061256 4.191291 4.744651 14 C 6.063500 6.298340 6.964994 4.917102 5.040833 15 H 6.298698 6.700143 7.100740 5.061209 4.952738 16 H 6.965252 7.100726 7.909657 5.868444 6.061821 6 7 8 9 10 6 C 0.000000 7 H 1.088332 0.000000 8 H 1.085141 1.751390 0.000000 9 C 1.547686 2.164453 2.166100 0.000000 10 H 2.166109 2.505330 3.056754 1.085141 0.000000 11 H 2.164447 3.056677 2.505131 1.088327 1.751369 12 C 2.530063 2.748628 2.766122 1.507050 2.120328 13 H 2.764767 3.011567 2.568276 2.192724 3.054642 14 C 3.659694 3.680358 4.029010 2.487881 2.612498 15 H 4.011885 3.989562 4.608621 2.748355 2.425771 16 H 4.519239 4.451611 4.734363 3.472614 3.680211 11 12 13 14 15 11 H 0.000000 12 C 2.142634 0.000000 13 H 2.618282 1.078113 0.000000 14 C 3.084043 1.296571 2.057025 0.000000 15 H 3.347531 2.075652 3.029335 1.075936 0.000000 16 H 4.017307 2.078456 2.407251 1.073040 1.818505 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 3.025450 -0.151863 0.120636 2 1 0 3.108055 -1.200854 0.345196 3 1 0 3.924726 0.420679 0.242767 4 6 0 1.885079 0.399438 -0.156448 5 1 0 1.837401 1.456927 -0.360825 6 6 0 0.591876 -0.347648 -0.357945 7 1 0 0.367393 -0.432531 -1.419486 8 1 0 0.708099 -1.354305 0.030210 9 6 0 -0.591676 0.347344 0.357263 10 1 0 -0.707745 1.354093 -0.030699 11 1 0 -0.367292 0.432012 1.418837 12 6 0 -1.884995 -0.399531 0.155511 13 1 0 -1.837085 -1.457371 0.358016 14 6 0 -3.025663 0.152204 -0.119373 15 1 0 -3.108718 1.201721 -0.341304 16 1 0 -3.925259 -0.420030 -0.240577 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3337717 1.3276851 1.2927596 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 213.0638581539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 -0.024250 0.000129 0.001475 Ang= -2.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722358. 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) = -231.688706245 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0012 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 -0.018473339 0.015250037 0.020501923 2 1 0.001246265 0.002084046 -0.002631510 3 1 0.000559838 0.001302598 -0.002472396 4 6 0.016409435 -0.014808274 -0.022359210 5 1 -0.001099518 -0.001031339 0.001650068 6 6 -0.000785364 -0.001170001 0.005253523 7 1 -0.002037553 -0.001525191 -0.000180017 8 1 0.002085402 -0.000322000 0.000191689 9 6 0.000794476 0.001180894 -0.005276026 10 1 -0.002086198 0.000321171 -0.000191358 11 1 0.002039452 0.001526302 0.000183650 12 6 -0.016397822 0.014881333 0.022341681 13 1 0.001097993 0.001028685 -0.001654323 14 6 0.018407915 -0.015417950 -0.020388828 15 1 -0.001223800 -0.002043035 0.002606085 16 1 -0.000537182 -0.001257276 0.002425051 ------------------------------------------------------------------- Cartesian Forces: Max 0.022359210 RMS 0.009238758 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 0.028568351 RMS 0.005129971 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.48D-04 DEPred=-5.26D-03 R= 1.42D-01 Trust test= 1.42D-01 RLast= 7.26D-01 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00237 0.00237 0.00237 0.00257 Eigenvalues --- 0.00281 0.00287 0.02335 0.03497 0.04023 Eigenvalues --- 0.04150 0.05312 0.05319 0.09084 0.09189 Eigenvalues --- 0.12582 0.12685 0.13936 0.15937 0.15976 Eigenvalues --- 0.16000 0.16000 0.17112 0.21248 0.21951 Eigenvalues --- 0.22015 0.22061 0.27678 0.28418 0.28519 Eigenvalues --- 0.28519 0.36689 0.37028 0.37209 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.37256 0.56393 RFO step: Lambda=-4.03822962D-03 EMin= 2.02881836D-03 Quartic linear search produced a step of -0.44425. Iteration 1 RMS(Cart)= 0.04252684 RMS(Int)= 0.00722303 Iteration 2 RMS(Cart)= 0.00661397 RMS(Int)= 0.00201464 Iteration 3 RMS(Cart)= 0.00008168 RMS(Int)= 0.00201282 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00201282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00035 -0.00081 -0.00046 -0.00127 2.03195 R2 2.02775 0.00050 -0.00226 0.00864 0.00639 2.03414 R3 2.45021 0.02854 0.01050 0.04055 0.05105 2.50125 R4 2.03734 -0.00021 -0.00005 -0.00175 -0.00179 2.03554 R5 2.84786 0.00333 -0.00098 0.02446 0.02348 2.87133 R6 2.05665 -0.00160 -0.00146 -0.00002 -0.00148 2.05517 R7 2.05062 0.00052 -0.00096 0.00320 0.00224 2.05286 R8 2.92470 -0.00002 -0.00471 0.00765 0.00294 2.92764 R9 2.05062 0.00052 -0.00096 0.00320 0.00224 2.05286 R10 2.05664 -0.00160 -0.00146 -0.00002 -0.00148 2.05516 R11 2.84791 0.00333 -0.00099 0.02448 0.02349 2.87140 R12 2.03734 -0.00021 -0.00005 -0.00175 -0.00180 2.03554 R13 2.45016 0.02857 0.01054 0.04043 0.05098 2.50114 R14 2.03322 -0.00035 -0.00081 -0.00046 -0.00128 2.03195 R15 2.02775 0.00050 -0.00225 0.00864 0.00638 2.03413 A1 2.01763 0.00028 0.00146 0.01413 0.00941 2.02704 A2 2.12548 0.00091 0.00554 -0.01236 -0.01294 2.11253 A3 2.13476 -0.00069 -0.00693 0.01311 0.00006 2.13482 A4 2.09032 -0.00047 0.00369 -0.02864 -0.02188 2.06844 A5 2.18037 0.00043 0.00171 -0.00474 0.00009 2.18046 A6 2.00750 0.00028 -0.00580 0.02659 0.02396 2.03146 A7 1.92418 -0.00157 -0.01361 0.00828 -0.00534 1.91885 A8 1.89668 0.00145 0.00794 0.00826 0.01621 1.91289 A9 1.95177 0.00153 0.00189 0.00509 0.00699 1.95876 A10 1.87406 0.00046 0.00041 0.00184 0.00215 1.87621 A11 1.90501 -0.00054 0.00148 -0.01751 -0.01601 1.88900 A12 1.91047 -0.00138 0.00178 -0.00604 -0.00431 1.90616 A13 1.91048 -0.00138 0.00178 -0.00604 -0.00432 1.90617 A14 1.90501 -0.00054 0.00149 -0.01754 -0.01603 1.88897 A15 1.95181 0.00154 0.00186 0.00513 0.00701 1.95882 A16 1.87403 0.00046 0.00041 0.00185 0.00216 1.87619 A17 1.89666 0.00145 0.00796 0.00825 0.01621 1.91287 A18 1.92418 -0.00157 -0.01360 0.00828 -0.00533 1.91884 A19 2.00753 0.00027 -0.00580 0.02661 0.02398 2.03151 A20 2.18033 0.00043 0.00173 -0.00472 0.00013 2.18045 A21 2.09030 -0.00047 0.00369 -0.02864 -0.02187 2.06843 A22 2.12554 0.00090 0.00552 -0.01262 -0.01283 2.11271 A23 2.13480 -0.00070 -0.00694 0.01285 0.00017 2.13497 A24 2.01770 0.00028 0.00144 0.01392 0.00957 2.02727 D1 3.12413 0.00173 -0.01943 0.22785 0.20862 -2.95043 D2 -0.13024 0.00438 0.08545 0.15310 0.23761 0.10737 D3 0.09809 -0.00368 -0.12137 0.06589 -0.05454 0.04355 D4 3.12691 -0.00103 -0.01649 -0.00886 -0.02556 3.10135 D5 -1.77841 -0.00224 -0.00384 -0.06912 -0.07332 -1.85172 D6 0.27111 -0.00172 -0.00658 -0.05727 -0.06417 0.20694 D7 2.38199 -0.00150 0.00236 -0.05606 -0.05397 2.32802 D8 1.25517 0.00026 0.09604 -0.14381 -0.04749 1.20768 D9 -2.97850 0.00078 0.09331 -0.13196 -0.03834 -3.01684 D10 -0.86762 0.00099 0.10225 -0.13075 -0.02814 -0.89576 D11 1.03847 -0.00188 -0.01257 -0.00951 -0.02203 1.01644 D12 -1.00803 -0.00134 -0.01496 0.00183 -0.01313 -1.02115 D13 3.14135 0.00000 -0.00005 0.00010 0.00005 3.14140 D14 -1.09532 -0.00054 0.00234 -0.01124 -0.00886 -1.10418 D15 3.14136 0.00000 -0.00005 0.00010 0.00005 3.14141 D16 1.00755 0.00134 0.01485 -0.00162 0.01322 1.02077 D17 3.14133 0.00000 -0.00005 0.00008 0.00004 3.14137 D18 1.09483 0.00054 -0.00244 0.01143 0.00894 1.10378 D19 -1.03898 0.00188 0.01247 0.00970 0.02212 -1.01686 D20 0.86582 -0.00100 -0.10238 0.13078 0.02804 0.89385 D21 -2.38410 0.00151 -0.00235 0.05667 0.05459 -2.32951 D22 2.97673 -0.00078 -0.09345 0.13201 0.03824 3.01497 D23 -0.27319 0.00173 0.00657 0.05790 0.06480 -0.20839 D24 -1.25699 -0.00026 -0.09617 0.14385 0.04740 -1.20959 D25 1.77628 0.00225 0.00386 0.06974 0.07395 1.85023 D26 0.12972 -0.00434 -0.08507 -0.15095 -0.23511 -0.10539 D27 -3.12553 0.00097 0.01566 0.00557 0.02147 -3.10406 D28 -3.12497 -0.00168 0.01995 -0.22508 -0.20537 2.95284 D29 -0.09704 0.00363 0.12068 -0.06856 0.05121 -0.04583 Item Value Threshold Converged? Maximum Force 0.028568 0.000450 NO RMS Force 0.005130 0.000300 NO Maximum Displacement 0.128389 0.001800 NO RMS Displacement 0.046039 0.001200 NO Predicted change in Energy=-3.998228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939636 -0.167363 0.005283 2 1 0 -2.485585 0.513105 0.703129 3 1 0 -3.926020 0.093343 -0.337882 4 6 0 -2.251328 -1.170647 -0.515855 5 1 0 -2.681774 -1.717133 -1.338261 6 6 0 -0.838732 -1.558795 -0.112586 7 1 0 -0.136608 -1.261122 -0.887939 8 1 0 -0.562304 -1.033864 0.797437 9 6 0 -0.692250 -3.084324 0.114241 10 1 0 -0.968893 -3.609273 -0.795708 11 1 0 -1.394249 -3.381937 0.889725 12 6 0 0.720421 -3.472599 0.517256 13 1 0 1.151789 -2.924936 1.338393 14 6 0 1.407914 -4.476896 -0.002857 15 1 0 0.953815 -5.157134 -0.700894 16 1 0 2.395350 -4.736186 0.338335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075261 0.000000 3 H 1.076422 1.826131 0.000000 4 C 1.323606 2.091846 2.105692 0.000000 5 H 2.067218 3.029806 2.413862 1.077164 0.000000 6 C 2.522652 2.769528 3.508798 1.519444 2.219043 7 H 3.138650 3.346203 4.061623 2.149110 2.624616 8 H 2.651422 2.470024 3.724799 2.143886 3.085484 9 C 3.683922 4.062553 4.556232 2.547529 2.817300 10 H 4.046253 4.641214 4.760627 2.769450 2.609314 11 H 3.674771 4.049344 4.471516 2.756817 3.064835 12 C 4.958096 5.118483 5.919174 3.898409 4.254355 13 H 5.110886 5.045214 6.140363 4.254054 4.829024 14 C 6.121546 6.368505 7.032081 4.958275 5.111276 15 H 6.368317 6.778817 7.177191 5.118521 5.045528 16 H 7.031867 7.177163 7.983818 5.918980 6.140265 6 7 8 9 10 6 C 0.000000 7 H 1.087548 0.000000 8 H 1.086328 1.753099 0.000000 9 C 1.549241 2.153409 2.165186 0.000000 10 H 2.165192 2.492994 3.055513 1.086329 0.000000 11 H 2.153386 3.039672 2.492808 1.087543 1.753082 12 C 2.547608 2.756756 2.769714 1.519480 2.143907 13 H 2.816710 3.063462 2.609004 2.219107 3.085450 14 C 3.684395 3.675611 4.046813 2.522629 2.651527 15 H 4.062927 4.050051 4.641656 2.769570 2.470156 16 H 4.556142 4.471089 4.760849 3.508866 3.724798 11 12 13 14 15 11 H 0.000000 12 C 2.149135 0.000000 13 H 2.625350 1.077163 0.000000 14 C 3.138113 1.323547 2.067155 0.000000 15 H 3.345863 2.091894 3.029950 1.075261 0.000000 16 H 4.061906 2.105719 2.413957 1.076418 1.826258 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 3.052852 -0.153611 0.155952 2 1 0 3.153637 -1.222179 0.220694 3 1 0 3.962969 0.414671 0.242126 4 6 0 1.898853 0.404309 -0.174116 5 1 0 1.883150 1.457028 -0.401748 6 6 0 0.591316 -0.346762 -0.361066 7 1 0 0.350871 -0.415114 -1.419497 8 1 0 0.695955 -1.360075 0.016234 9 6 0 -0.591207 0.346529 0.360829 10 1 0 -0.695710 1.359918 -0.016305 11 1 0 -0.350819 0.414698 1.419280 12 6 0 -1.898868 -0.404351 0.173695 13 1 0 -1.882916 -1.457476 0.399424 14 6 0 -3.053061 0.153968 -0.154779 15 1 0 -3.153638 1.222542 -0.219741 16 1 0 -3.962807 -0.414497 -0.243567 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9741583 1.3034808 1.2704476 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 211.2453681596 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003671 -0.000338 0.000520 Ang= -0.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722304. 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) = -231.688378572 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009500676 0.000485973 -0.008935858 2 1 -0.003659332 -0.004235084 0.006401616 3 1 0.001975795 -0.002150980 0.000749771 4 6 -0.001729622 0.008935878 -0.000234998 5 1 -0.000219453 -0.005420868 0.003726104 6 6 -0.000783566 0.002003222 -0.000855577 7 1 -0.001358509 0.000094919 -0.000268745 8 1 -0.000485685 0.000106546 -0.001227627 9 6 0.000781449 -0.002034246 0.000887501 10 1 0.000487004 -0.000108027 0.001230012 11 1 0.001348852 -0.000090243 0.000266043 12 6 0.001684863 -0.008904494 0.000282409 13 1 0.000203726 0.005397488 -0.003715131 14 6 -0.009322463 -0.000302561 0.008633699 15 1 0.003618361 0.004164656 -0.006294336 16 1 -0.002042097 0.002057819 -0.000644882 ------------------------------------------------------------------- Cartesian Forces: Max 0.009500676 RMS 0.003983826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009239928 RMS 0.002983789 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 3.28D-04 DEPred=-4.00D-03 R=-8.20D-02 Trust test=-8.20D-02 RLast= 5.00D-01 DXMaxT set to 7.14D-01 ITU= -1 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00237 0.00237 0.00237 0.00248 Eigenvalues --- 0.00309 0.00561 0.02594 0.03787 0.03994 Eigenvalues --- 0.04235 0.05341 0.05346 0.09105 0.09249 Eigenvalues --- 0.12508 0.12720 0.14740 0.15965 0.15970 Eigenvalues --- 0.16000 0.16000 0.16766 0.21128 0.21967 Eigenvalues --- 0.22008 0.22249 0.28328 0.28519 0.28519 Eigenvalues --- 0.28666 0.36463 0.37126 0.37211 0.37225 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37410 0.50461 RFO step: Lambda=-7.33204996D-03 EMin= 2.13285679D-03 Quartic linear search produced a step of -0.52585. Iteration 1 RMS(Cart)= 0.07304192 RMS(Int)= 0.02765178 Iteration 2 RMS(Cart)= 0.02794586 RMS(Int)= 0.00279523 Iteration 3 RMS(Cart)= 0.00092656 RMS(Int)= 0.00258373 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00258373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03195 -0.00007 0.00067 -0.00766 -0.00700 2.02495 R2 2.03414 -0.00257 -0.00336 -0.00318 -0.00654 2.02760 R3 2.50125 -0.00924 -0.02684 0.07976 0.05291 2.55417 R4 2.03554 -0.00001 0.00094 -0.00636 -0.00542 2.03013 R5 2.87133 -0.00652 -0.01234 0.00576 -0.00659 2.86475 R6 2.05517 -0.00066 0.00078 -0.00696 -0.00618 2.04899 R7 2.05286 -0.00110 -0.00118 -0.00130 -0.00248 2.05038 R8 2.92764 -0.00039 -0.00154 -0.00716 -0.00870 2.91894 R9 2.05286 -0.00110 -0.00118 -0.00130 -0.00248 2.05038 R10 2.05516 -0.00066 0.00078 -0.00695 -0.00617 2.04899 R11 2.87140 -0.00652 -0.01235 0.00573 -0.00662 2.86478 R12 2.03554 -0.00001 0.00094 -0.00637 -0.00543 2.03012 R13 2.50114 -0.00918 -0.02681 0.07979 0.05298 2.55412 R14 2.03195 -0.00008 0.00067 -0.00769 -0.00702 2.02493 R15 2.03413 -0.00257 -0.00336 -0.00319 -0.00654 2.02759 A1 2.02704 0.00013 -0.00495 0.02621 0.01800 2.04504 A2 2.11253 0.00309 0.00681 0.02372 0.02728 2.13982 A3 2.13482 -0.00225 -0.00003 -0.03722 -0.04049 2.09432 A4 2.06844 0.00367 0.01150 0.01696 0.02029 2.08873 A5 2.18046 -0.00149 -0.00005 -0.01178 -0.01972 2.16074 A6 2.03146 -0.00202 -0.01260 0.01220 -0.00815 2.02331 A7 1.91885 -0.00025 0.00281 -0.02866 -0.02593 1.89291 A8 1.91289 0.00052 -0.00852 0.03851 0.03001 1.94290 A9 1.95876 -0.00225 -0.00368 0.00065 -0.00324 1.95552 A10 1.87621 -0.00022 -0.00113 0.00253 0.00162 1.87783 A11 1.88900 0.00155 0.00842 -0.01432 -0.00614 1.88286 A12 1.90616 0.00074 0.00227 0.00081 0.00297 1.90913 A13 1.90617 0.00075 0.00227 0.00078 0.00295 1.90912 A14 1.88897 0.00155 0.00843 -0.01434 -0.00615 1.88283 A15 1.95882 -0.00227 -0.00369 0.00064 -0.00325 1.95557 A16 1.87619 -0.00022 -0.00113 0.00254 0.00163 1.87782 A17 1.91287 0.00052 -0.00852 0.03852 0.03001 1.94289 A18 1.91884 -0.00023 0.00280 -0.02863 -0.02591 1.89294 A19 2.03151 -0.00203 -0.01261 0.01213 -0.00816 2.02335 A20 2.18045 -0.00149 -0.00007 -0.01176 -0.01965 2.16080 A21 2.06843 0.00367 0.01150 0.01688 0.02027 2.08870 A22 2.11271 0.00305 0.00675 0.02326 0.02710 2.13981 A23 2.13497 -0.00226 -0.00009 -0.03755 -0.04055 2.09441 A24 2.02727 0.00013 -0.00503 0.02597 0.01802 2.04529 D1 -2.95043 -0.00844 -0.10970 -0.29885 -0.40942 2.92333 D2 0.10737 -0.00613 -0.12495 -0.04085 -0.16467 -0.05730 D3 0.04355 -0.00026 0.02868 -0.19050 -0.16294 -0.11939 D4 3.10135 0.00206 0.01344 0.06751 0.08181 -3.10002 D5 -1.85172 -0.00169 0.03855 -0.20045 -0.16069 -2.01241 D6 0.20694 -0.00179 0.03374 -0.19135 -0.15668 0.05026 D7 2.32802 -0.00200 0.02838 -0.16301 -0.13364 2.19438 D8 1.20768 0.00082 0.02497 0.05287 0.07696 1.28464 D9 -3.01684 0.00072 0.02016 0.06198 0.08097 -2.93587 D10 -0.89576 0.00052 0.01480 0.09031 0.10402 -0.79175 D11 1.01644 0.00032 0.01159 -0.04976 -0.03818 0.97826 D12 -1.02115 -0.00069 0.00690 -0.04524 -0.03829 -1.05945 D13 3.14140 0.00000 -0.00003 0.00002 0.00000 3.14139 D14 -1.10418 0.00101 0.00466 -0.00448 0.00014 -1.10404 D15 3.14141 0.00000 -0.00002 0.00005 0.00002 3.14143 D16 1.02077 0.00068 -0.00695 0.04531 0.03831 1.05908 D17 3.14137 0.00000 -0.00002 0.00004 0.00002 3.14139 D18 1.10378 -0.00100 -0.00470 0.00457 -0.00010 1.10368 D19 -1.01686 -0.00032 -0.01163 0.04983 0.03819 -0.97867 D20 0.89385 -0.00051 -0.01474 -0.08968 -0.10333 0.79052 D21 -2.32951 0.00199 -0.02871 0.16306 0.13336 -2.19615 D22 3.01497 -0.00071 -0.02011 -0.06137 -0.08032 2.93465 D23 -0.20839 0.00178 -0.03407 0.19137 0.15637 -0.05202 D24 -1.20959 -0.00081 -0.02492 -0.05223 -0.07628 -1.28587 D25 1.85023 0.00169 -0.03889 0.20051 0.16041 2.01064 D26 -0.10539 0.00602 0.12363 0.03839 0.16091 0.05552 D27 -3.10406 -0.00191 -0.01129 -0.06452 -0.07669 3.10243 D28 2.95284 0.00831 0.10800 0.29579 0.40467 -2.92567 D29 -0.04583 0.00037 -0.02693 0.19288 0.16707 0.12123 Item Value Threshold Converged? Maximum Force 0.009240 0.000450 NO RMS Force 0.002984 0.000300 NO Maximum Displacement 0.282144 0.001800 NO RMS Displacement 0.097943 0.001200 NO Predicted change in Energy=-7.187051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896795 -0.150587 -0.012859 2 1 0 -2.547714 0.376337 0.852433 3 1 0 -3.888135 0.073979 -0.356460 4 6 0 -2.186665 -1.140334 -0.598485 5 1 0 -2.656568 -1.770581 -1.330668 6 6 0 -0.802228 -1.564395 -0.149441 7 1 0 -0.101240 -1.348557 -0.947993 8 1 0 -0.483708 -1.007902 0.725839 9 6 0 -0.728259 -3.077856 0.150338 10 1 0 -1.046977 -3.634333 -0.724881 11 1 0 -1.429135 -3.293636 0.949004 12 6 0 0.656245 -3.502033 0.599125 13 1 0 1.126846 -2.871205 1.330352 14 6 0 1.365433 -4.493119 0.014677 15 1 0 1.014785 -5.022324 -0.848574 16 1 0 2.356026 -4.719212 0.359410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071559 0.000000 3 H 1.072961 1.830184 0.000000 4 C 1.351606 2.129744 2.104312 0.000000 5 H 2.102073 3.063828 2.422445 1.074297 0.000000 6 C 2.530754 2.795875 3.499992 1.515960 2.208254 7 H 3.181939 3.493140 4.088287 2.124738 2.618061 8 H 2.665268 2.488426 3.732554 2.161350 3.087430 9 C 3.646654 3.966712 4.491739 2.538046 2.760565 10 H 4.008153 4.563509 4.686095 2.744977 2.536007 11 H 3.599717 3.837870 4.369410 2.757767 3.003862 12 C 4.922479 5.036990 5.861091 3.885103 4.206751 13 H 5.039411 4.927203 6.055533 4.206624 4.754642 14 C 6.084811 6.302869 6.971091 4.922859 5.039708 15 H 6.303387 6.688076 7.088942 5.038023 4.927989 16 H 6.971589 7.089031 7.904220 5.861909 6.056144 6 7 8 9 10 6 C 0.000000 7 H 1.084277 0.000000 8 H 1.085014 1.750440 0.000000 9 C 1.544636 2.142419 2.162341 0.000000 10 H 2.162331 2.483742 3.052868 1.085014 0.000000 11 H 2.142397 3.024109 2.483589 1.084277 1.750431 12 C 2.538096 2.757683 2.745221 1.515977 2.161356 13 H 2.760230 3.002917 2.535985 2.208292 3.087370 14 C 3.647343 3.600852 4.008967 2.530794 2.665367 15 H 3.968324 3.840828 4.565067 2.795886 2.488509 16 H 4.492924 4.371359 4.687449 3.500082 3.732704 11 12 13 14 15 11 H 0.000000 12 C 2.124772 0.000000 13 H 2.618571 1.074291 0.000000 14 C 3.181406 1.351585 2.102030 0.000000 15 H 3.491761 2.129711 3.063917 1.071547 0.000000 16 H 4.087461 2.104340 2.422548 1.072956 1.830309 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 3.033484 -0.183428 0.141319 2 1 0 3.088152 -1.232381 0.353324 3 1 0 3.919484 0.397543 0.310800 4 6 0 1.882484 0.428258 -0.216285 5 1 0 1.830033 1.501256 -0.222357 6 6 0 0.569990 -0.300713 -0.426274 7 1 0 0.289619 -0.209178 -1.469668 8 1 0 0.666249 -1.358376 -0.204150 9 6 0 -0.569739 0.300403 0.425534 10 1 0 -0.665852 1.358109 0.203551 11 1 0 -0.289415 0.208703 1.468925 12 6 0 -1.882340 -0.428362 0.215374 13 1 0 -1.829901 -1.501361 0.220127 14 6 0 -3.033710 0.183713 -0.140286 15 1 0 -3.089035 1.233285 -0.348973 16 1 0 -3.920345 -0.396826 -0.307873 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8394963 1.3207735 1.2930341 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 211.2043957573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998921 -0.046414 -0.001542 0.001056 Ang= -5.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999081 -0.042845 -0.001163 0.000548 Ang= -4.91 deg. Keep R1 ints in memory in canonical form, NReq=4722388. 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) = -231.684907203 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0027 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 0.015615414 -0.037585641 -0.020242587 2 1 0.004347981 0.004526235 -0.003225327 3 1 -0.000539352 0.001687393 0.001211329 4 6 -0.019799116 0.024738228 0.036597332 5 1 0.002432383 0.005544979 -0.007973877 6 6 0.000612541 0.001681609 -0.007067714 7 1 0.002744398 0.000781329 -0.000581407 8 1 -0.002557443 0.001716607 -0.001040947 9 6 -0.000596525 -0.001655877 0.007035747 10 1 0.002556279 -0.001719745 0.001040914 11 1 -0.002734857 -0.000784323 0.000587183 12 6 0.019768238 -0.024773660 -0.036555132 13 1 -0.002425479 -0.005512511 0.007966187 14 6 -0.015719774 0.037403334 0.020375419 15 1 -0.004287565 -0.004438644 0.003166371 16 1 0.000582876 -0.001609313 -0.001293491 ------------------------------------------------------------------- Cartesian Forces: Max 0.037585641 RMS 0.013891408 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 0.042821606 RMS 0.007745940 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.07280660 RMS(Int)= 0.02927051 Iteration 2 RMS(Cart)= 0.02784780 RMS(Int)= 0.00124848 Iteration 3 RMS(Cart)= 0.00108654 RMS(Int)= 0.00000043 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 9 8 DE= 3.28D-04 DEPred=-7.19D-03 R=-4.56D-02 Trust test=-4.56D-02 RLast= 5.00D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52585. Iteration 1 RMS(Cart)= 0.02349609 RMS(Int)= 0.00226000 Iteration 2 RMS(Cart)= 0.00104061 RMS(Int)= 0.00205137 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00205137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00205137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03195 -0.00007 0.00067 0.00000 -0.00633 2.02562 R2 2.03414 -0.00257 -0.00336 0.00000 -0.00990 2.02424 R3 2.50125 -0.00924 -0.02684 0.00000 0.02607 2.52732 R4 2.03554 -0.00001 0.00094 0.00000 -0.00447 2.03107 R5 2.87133 -0.00652 -0.01234 0.00000 -0.01893 2.85240 R6 2.05517 -0.00066 0.00078 0.00000 -0.00540 2.04977 R7 2.05286 -0.00110 -0.00118 0.00000 -0.00366 2.04920 R8 2.92764 -0.00039 -0.00154 0.00000 -0.01025 2.91739 R9 2.05286 -0.00110 -0.00118 0.00000 -0.00366 2.04920 R10 2.05516 -0.00066 0.00078 0.00000 -0.00539 2.04977 R11 2.87140 -0.00652 -0.01235 0.00000 -0.01897 2.85243 R12 2.03554 -0.00001 0.00094 0.00000 -0.00448 2.03106 R13 2.50114 -0.00918 -0.02681 0.00000 0.02618 2.52732 R14 2.03195 -0.00008 0.00067 0.00000 -0.00635 2.02560 R15 2.03413 -0.00257 -0.00336 0.00000 -0.00990 2.02424 A1 2.02704 0.00013 -0.00495 0.00000 0.00606 2.03310 A2 2.11253 0.00309 0.00681 0.00000 0.02728 2.13981 A3 2.13482 -0.00225 -0.00003 0.00000 -0.04734 2.08748 A4 2.06844 0.00367 0.01150 0.00000 0.03263 2.10107 A5 2.18046 -0.00149 -0.00005 0.00000 -0.01879 2.16167 A6 2.03146 -0.00202 -0.01260 0.00000 -0.01964 2.01182 A7 1.91885 -0.00025 0.00281 0.00000 -0.02308 1.89577 A8 1.91289 0.00052 -0.00852 0.00000 0.02153 1.93441 A9 1.95876 -0.00225 -0.00368 0.00000 -0.00678 1.95198 A10 1.87621 -0.00022 -0.00113 0.00000 0.00043 1.87664 A11 1.88900 0.00155 0.00842 0.00000 0.00234 1.89134 A12 1.90616 0.00074 0.00227 0.00000 0.00542 1.91158 A13 1.90617 0.00075 0.00227 0.00000 0.00540 1.91157 A14 1.88897 0.00155 0.00843 0.00000 0.00235 1.89132 A15 1.95882 -0.00227 -0.00369 0.00000 -0.00681 1.95201 A16 1.87619 -0.00022 -0.00113 0.00000 0.00043 1.87662 A17 1.91287 0.00052 -0.00852 0.00000 0.02152 1.93440 A18 1.91884 -0.00023 0.00280 0.00000 -0.02305 1.89579 A19 2.03151 -0.00203 -0.01261 0.00000 -0.01963 2.01188 A20 2.18045 -0.00149 -0.00007 0.00000 -0.01872 2.16174 A21 2.06843 0.00367 0.01150 0.00000 0.03263 2.10106 A22 2.11271 0.00305 0.00675 0.00000 0.02747 2.14018 A23 2.13497 -0.00226 -0.00009 0.00000 -0.04703 2.08793 A24 2.02727 0.00013 -0.00503 0.00000 0.00644 2.03371 D1 3.33275 -0.00844 -0.10970 0.00000 -0.51936 2.81339 D2 0.10737 -0.00613 -0.12495 0.00000 -0.28804 -0.18067 D3 0.04355 -0.00026 0.02868 0.00000 -0.13583 -0.09229 D4 -3.18183 0.00206 0.01344 0.00000 0.09549 -3.08634 D5 -1.85172 -0.00169 0.03855 0.00000 -0.12158 -1.97330 D6 0.20694 -0.00179 0.03374 0.00000 -0.12224 0.08470 D7 2.32802 -0.00200 0.02838 0.00000 -0.10473 2.22329 D8 1.20768 0.00082 0.02497 0.00000 0.10130 1.30898 D9 -3.01684 0.00072 0.02016 0.00000 0.10065 -2.91620 D10 -0.89576 0.00052 0.01480 0.00000 0.11816 -0.77761 D11 1.01644 0.00032 0.01159 0.00000 -0.02663 0.98981 D12 -1.02115 -0.00069 0.00690 0.00000 -0.03144 -1.05259 D13 3.14140 0.00000 -0.00003 0.00000 -0.00003 3.14137 D14 -1.10418 0.00101 0.00466 0.00000 0.00480 -1.09938 D15 3.14141 0.00000 -0.00002 0.00000 0.00000 3.14141 D16 1.02077 0.00068 -0.00695 0.00000 0.03140 1.05218 D17 3.14137 0.00000 -0.00002 0.00000 0.00000 3.14137 D18 1.10378 -0.00100 -0.00470 0.00000 -0.00480 1.09897 D19 -1.01686 -0.00032 -0.01163 0.00000 0.02660 -0.99026 D20 0.89385 -0.00051 -0.01474 0.00000 -0.11742 0.77644 D21 -2.32951 0.00199 -0.02871 0.00000 0.10413 -2.22538 D22 3.01497 -0.00071 -0.02011 0.00000 -0.09995 2.91503 D23 -0.20839 0.00178 -0.03407 0.00000 0.12160 -0.08679 D24 -1.20959 -0.00081 -0.02492 0.00000 -0.10058 -1.31017 D25 1.85023 0.00169 -0.03889 0.00000 0.12097 1.97120 D26 -0.10539 0.00602 0.12363 0.00000 0.28304 0.17765 D27 3.17912 -0.00191 -0.01129 0.00000 -0.08828 3.09084 D28 -3.33034 0.00831 0.10800 0.00000 0.51297 -2.81738 D29 -0.04583 0.00037 -0.02693 0.00000 0.14165 0.09582 Item Value Threshold Converged? Maximum Force 0.042822 0.000450 NO RMS Force 0.007746 0.000300 NO Maximum Displacement 0.072819 0.001800 NO RMS Displacement 0.023554 0.001200 NO Predicted change in Energy=-5.347742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.866958 -0.140437 -0.033264 2 1 0 -2.555005 0.337803 0.873912 3 1 0 -3.863952 0.068079 -0.364864 4 6 0 -2.181336 -1.143914 -0.591475 5 1 0 -2.652872 -1.792438 -1.307195 6 6 0 -0.799962 -1.565059 -0.152369 7 1 0 -0.100445 -1.345269 -0.951693 8 1 0 -0.485007 -1.004104 0.720577 9 6 0 -0.730337 -3.076777 0.152977 10 1 0 -1.045508 -3.637718 -0.719899 11 1 0 -1.429721 -3.296516 0.952432 12 6 0 0.651111 -3.498030 0.591792 13 1 0 1.123347 -2.848971 1.306558 14 6 0 1.335671 -4.503025 0.035015 15 1 0 1.021593 -4.984849 -0.869516 16 1 0 2.331289 -4.714533 0.368830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071912 0.000000 3 H 1.071184 1.822267 0.000000 4 C 1.337402 2.117185 2.086019 0.000000 5 H 2.097104 3.050366 2.411686 1.074796 0.000000 6 C 2.513206 2.784657 3.478552 1.509427 2.195130 7 H 3.154160 3.491480 4.062746 2.121416 2.615573 8 H 2.643461 2.471664 3.707429 2.149084 3.071314 9 C 3.636197 3.938086 4.469656 2.528946 2.734551 10 H 4.002515 4.541320 4.669327 2.743293 2.516663 11 H 3.605286 3.805353 4.356748 2.753593 2.977291 12 C 4.903156 5.007234 5.832506 3.868429 4.175105 13 H 5.005378 4.885999 6.014647 4.175006 4.712514 14 C 6.057964 6.266955 6.934766 4.903617 5.005725 15 H 6.268052 6.645466 7.046652 5.008876 4.887202 16 H 6.935835 7.046778 7.860834 5.833978 6.015776 6 7 8 9 10 6 C 0.000000 7 H 1.084689 0.000000 8 H 1.084390 1.749505 0.000000 9 C 1.543819 2.148297 2.162945 0.000000 10 H 2.162938 2.490421 3.053696 1.084390 0.000000 11 H 2.148284 3.033155 2.490260 1.084689 1.749494 12 C 2.528986 2.753464 2.743541 1.509441 2.149085 13 H 2.734230 2.976320 2.516686 2.195174 3.071251 14 C 3.636989 3.606583 4.003413 2.513262 2.643608 15 H 3.940473 3.809496 4.543630 2.784868 2.471852 16 H 4.471641 4.359937 4.671460 3.478849 3.707779 11 12 13 14 15 11 H 0.000000 12 C 2.121446 0.000000 13 H 2.616076 1.074791 0.000000 14 C 3.153523 1.337400 2.097093 0.000000 15 H 3.489828 2.117382 3.050840 1.071902 0.000000 16 H 4.061596 2.086286 2.412215 1.071179 1.822601 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 3.020824 -0.182592 0.124314 2 1 0 3.064478 -1.211415 0.421995 3 1 0 3.896644 0.405811 0.309131 4 6 0 1.875935 0.423320 -0.208468 5 1 0 1.808622 1.496005 -0.208431 6 6 0 0.570774 -0.304171 -0.422196 7 1 0 0.299442 -0.228212 -1.469650 8 1 0 0.673516 -1.357773 -0.187102 9 6 0 -0.570442 0.303802 0.421234 10 1 0 -0.673028 1.357454 0.186297 11 1 0 -0.299179 0.227662 1.468693 12 6 0 -1.875708 -0.423468 0.207298 13 1 0 -1.808431 -1.496150 0.205964 14 6 0 -3.021039 0.182843 -0.123218 15 1 0 -3.065945 1.212923 -0.416293 16 1 0 -3.898185 -0.404708 -0.304391 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0495433 1.3325713 1.3041785 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1356931347 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= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999131 -0.041658 -0.001282 0.000797 Ang= -4.78 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004755 0.000278 -0.000252 Ang= 0.55 deg. Keep R1 ints in memory in canonical form, NReq=4722415. 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) = -231.683033020 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.001516781 -0.034105844 -0.006987574 2 1 0.007505197 0.008715482 -0.005865203 3 1 -0.001663506 0.003771577 -0.000313160 4 6 -0.010751854 0.015689151 0.025561118 5 1 0.001972952 0.007386946 -0.009510429 6 6 0.000470095 0.000346582 -0.003968989 7 1 0.002378624 -0.000055891 -0.000534088 8 1 -0.001332062 0.001495311 -0.000339437 9 6 -0.000445827 -0.000298379 0.003903700 10 1 0.001328738 -0.001497672 0.000337969 11 1 -0.002362437 0.000050215 0.000542842 12 6 0.010776816 -0.015743556 -0.025552387 13 1 -0.001960939 -0.007349809 0.009492371 14 6 -0.001747029 0.033725761 0.007260214 15 1 -0.007406804 -0.008526828 0.005808024 16 1 0.001721254 -0.003603047 0.000165031 ------------------------------------------------------------------- Cartesian Forces: Max 0.034105844 RMS 0.010357358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025541942 RMS 0.005480021 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 8 ITU= 0 -1 -1 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72965. Iteration 1 RMS(Cart)= 0.05863021 RMS(Int)= 0.00507786 Iteration 2 RMS(Cart)= 0.00519320 RMS(Int)= 0.00053556 Iteration 3 RMS(Cart)= 0.00003014 RMS(Int)= 0.00053453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02562 0.00111 0.00554 0.00000 0.00554 2.03116 R2 2.02424 0.00238 0.00256 0.00000 0.00256 2.02681 R3 2.52732 -0.02549 -0.05627 0.00000 -0.05627 2.47106 R4 2.03107 0.00101 0.00457 0.00000 0.00457 2.03564 R5 2.85240 0.00087 -0.00332 0.00000 -0.00332 2.84909 R6 2.04977 0.00192 0.00502 0.00000 0.00502 2.05479 R7 2.04920 0.00011 0.00103 0.00000 0.00103 2.05024 R8 2.91739 0.00356 0.00533 0.00000 0.00533 2.92273 R9 2.04920 0.00012 0.00104 0.00000 0.00104 2.05024 R10 2.04977 0.00191 0.00502 0.00000 0.00502 2.05478 R11 2.85243 0.00086 -0.00330 0.00000 -0.00330 2.84913 R12 2.03106 0.00101 0.00458 0.00000 0.00458 2.03564 R13 2.52732 -0.02554 -0.05630 0.00000 -0.05630 2.47102 R14 2.02560 0.00110 0.00556 0.00000 0.00556 2.03116 R15 2.02424 0.00236 0.00257 0.00000 0.00257 2.02680 A1 2.03310 -0.00073 -0.01129 0.00000 -0.01087 2.02223 A2 2.13981 -0.00156 -0.01046 0.00000 -0.01005 2.12976 A3 2.08748 0.00482 0.03450 0.00000 0.03491 2.12239 A4 2.10107 -0.00307 -0.00784 0.00000 -0.00609 2.09498 A5 2.16167 0.00301 0.01364 0.00000 0.01540 2.17707 A6 2.01182 0.00060 -0.00315 0.00000 -0.00139 2.01043 A7 1.89577 0.00135 0.02073 0.00000 0.02076 1.91652 A8 1.93441 -0.00200 -0.02753 0.00000 -0.02753 1.90689 A9 1.95198 0.00039 -0.00015 0.00000 -0.00008 1.95190 A10 1.87664 -0.00016 -0.00188 0.00000 -0.00193 1.87471 A11 1.89134 -0.00053 0.00997 0.00000 0.01004 1.90138 A12 1.91158 0.00096 -0.00081 0.00000 -0.00074 1.91083 A13 1.91157 0.00095 -0.00079 0.00000 -0.00073 1.91084 A14 1.89132 -0.00053 0.00998 0.00000 0.01005 1.90137 A15 1.95201 0.00042 -0.00015 0.00000 -0.00008 1.95193 A16 1.87662 -0.00016 -0.00189 0.00000 -0.00194 1.87468 A17 1.93440 -0.00200 -0.02753 0.00000 -0.02753 1.90687 A18 1.89579 0.00133 0.02071 0.00000 0.02074 1.91653 A19 2.01188 0.00061 -0.00317 0.00000 -0.00142 2.01046 A20 2.16174 0.00299 0.01356 0.00000 0.01531 2.17705 A21 2.10106 -0.00307 -0.00785 0.00000 -0.00611 2.09495 A22 2.14018 -0.00166 -0.01068 0.00000 -0.01030 2.12987 A23 2.08793 0.00477 0.03420 0.00000 0.03457 2.12250 A24 2.03371 -0.00073 -0.01168 0.00000 -0.01131 2.02241 D1 2.81339 0.01337 0.22673 0.00000 0.22679 3.04017 D2 -0.18067 0.00871 0.03680 0.00000 0.03670 -0.14397 D3 -0.09229 0.00051 0.13891 0.00000 0.13901 0.04673 D4 -3.08634 -0.00415 -0.05103 0.00000 -0.05108 -3.13742 D5 -1.97330 0.00192 0.14221 0.00000 0.14213 -1.83117 D6 0.08470 0.00138 0.13601 0.00000 0.13603 0.22073 D7 2.22329 0.00146 0.11579 0.00000 0.11575 2.33905 D8 1.30898 -0.00222 -0.03927 0.00000 -0.03927 1.26971 D9 -2.91620 -0.00276 -0.04546 0.00000 -0.04538 -2.96158 D10 -0.77761 -0.00268 -0.06568 0.00000 -0.06565 -0.84326 D11 0.98981 0.00160 0.03551 0.00000 0.03550 1.02531 D12 -1.05259 0.00156 0.03251 0.00000 0.03250 -1.02009 D13 3.14137 0.00001 -0.00002 0.00000 -0.00002 3.14135 D14 -1.09938 0.00003 0.00296 0.00000 0.00297 -1.09642 D15 3.14141 0.00000 -0.00003 0.00000 -0.00003 3.14137 D16 1.05218 -0.00156 -0.03256 0.00000 -0.03255 1.01963 D17 3.14137 0.00000 -0.00003 0.00000 -0.00003 3.14134 D18 1.09897 -0.00004 -0.00302 0.00000 -0.00302 1.09595 D19 -0.99026 -0.00159 -0.03555 0.00000 -0.03554 -1.02580 D20 0.77644 0.00267 0.06522 0.00000 0.06519 0.84163 D21 -2.22538 -0.00144 -0.11581 0.00000 -0.11577 -2.34115 D22 2.91503 0.00275 0.04502 0.00000 0.04494 2.95997 D23 -0.08679 -0.00135 -0.13601 0.00000 -0.13602 -0.22281 D24 -1.31017 0.00220 0.03880 0.00000 0.03881 -1.27136 D25 1.97120 -0.00191 -0.14223 0.00000 -0.14215 1.82905 D26 0.17765 -0.00855 -0.03497 0.00000 -0.03487 0.14278 D27 3.09084 0.00392 0.04875 0.00000 0.04880 3.13965 D28 -2.81738 -0.01316 -0.22444 0.00000 -0.22449 -3.04187 D29 0.09582 -0.00070 -0.14072 0.00000 -0.14082 -0.04500 Item Value Threshold Converged? Maximum Force 0.025542 0.000450 NO RMS Force 0.005480 0.000300 NO Maximum Displacement 0.154902 0.001800 NO RMS Displacement 0.061315 0.001200 NO Predicted change in Energy=-6.936412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881368 -0.149501 -0.039167 2 1 0 -2.511415 0.419774 0.794113 3 1 0 -3.878870 0.082092 -0.358063 4 6 0 -2.224549 -1.168561 -0.529058 5 1 0 -2.667093 -1.773790 -1.302522 6 6 0 -0.824915 -1.561097 -0.129040 7 1 0 -0.125328 -1.280569 -0.912752 8 1 0 -0.543341 -1.018194 0.767099 9 6 0 -0.705584 -3.081234 0.129883 10 1 0 -0.987398 -3.624148 -0.766173 11 1 0 -1.405013 -3.361714 0.913749 12 6 0 0.694135 -3.473879 0.529588 13 1 0 1.137518 -2.867715 1.301837 14 6 0 1.349895 -4.494310 0.041181 15 1 0 0.978488 -5.065707 -0.789995 16 1 0 2.346751 -4.727207 0.361137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074846 0.000000 3 H 1.072539 1.819745 0.000000 4 C 1.307626 2.087075 2.080901 0.000000 5 H 2.068887 3.038393 2.409295 1.077216 0.000000 6 C 2.495932 2.760496 3.475508 1.507672 2.194520 7 H 3.104549 3.390865 4.031576 2.136937 2.618351 8 H 2.621271 2.437580 3.688139 2.128166 3.060159 9 C 3.654814 3.994907 4.507157 2.529778 2.758389 10 H 4.023534 4.594608 4.718408 2.759832 2.555948 11 H 3.661418 3.941838 4.426881 2.750137 3.004364 12 C 4.915200 5.050353 5.860480 3.867033 4.188650 13 H 5.033728 4.937619 6.051510 4.188412 4.738610 14 C 6.065262 6.294827 6.960089 4.915530 5.034179 15 H 6.295340 6.691736 7.090862 5.051266 4.938589 16 H 6.960522 7.090886 7.899681 5.861160 6.052195 6 7 8 9 10 6 C 0.000000 7 H 1.087347 0.000000 8 H 1.084938 1.750849 0.000000 9 C 1.546641 2.160134 2.165294 0.000000 10 H 2.165299 2.501402 3.055994 1.084938 0.000000 11 H 2.160126 3.050388 2.501214 1.087344 1.750831 12 C 2.529830 2.749995 2.760099 1.507696 2.128176 13 H 2.757862 3.003034 2.555770 2.194560 3.060086 14 C 3.655477 3.662568 4.024261 2.495926 2.621439 15 H 3.996426 3.944712 4.595962 2.760509 2.437902 16 H 4.508214 4.428689 4.719557 3.475551 3.688376 11 12 13 14 15 11 H 0.000000 12 C 2.136957 0.000000 13 H 2.618991 1.077215 0.000000 14 C 3.103815 1.307609 2.068857 0.000000 15 H 3.389309 2.087121 3.038458 1.074845 0.000000 16 H 4.030594 2.080948 2.409331 1.072537 1.819844 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 3.025887 -0.159349 0.122126 2 1 0 3.099913 -1.202591 0.370039 3 1 0 3.918742 0.418772 0.259706 4 6 0 1.883081 0.404217 -0.171596 5 1 0 1.830504 1.469359 -0.323590 6 6 0 0.586458 -0.337747 -0.374897 7 1 0 0.349400 -0.381712 -1.435177 8 1 0 0.699595 -1.358433 -0.024911 9 6 0 -0.586228 0.337420 0.374140 10 1 0 -0.699211 1.358186 0.024338 11 1 0 -0.349261 0.381179 1.434446 12 6 0 -1.882964 -0.404331 0.170597 13 1 0 -1.830230 -1.469709 0.320867 14 6 0 -3.026101 0.159676 -0.120911 15 1 0 -3.100751 1.203625 -0.365637 16 1 0 -3.919496 -0.417995 -0.256834 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9979111 1.3278492 1.2946326 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7669597153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.010001 -0.000343 0.000191 Ang= -1.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999498 0.031657 0.000937 -0.000608 Ang= 3.63 deg. Keep R1 ints in memory in canonical form, NReq=4722385. 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) = -231.689663261 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0015 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 -0.012446664 0.000289094 0.013401443 2 1 0.002960763 0.003748272 -0.003893276 3 1 0.000016696 0.001972831 -0.001896900 4 6 0.008325120 -0.005233459 -0.009459809 5 1 0.000009121 0.001537285 -0.001231115 6 6 -0.000606745 -0.000618508 0.002760573 7 1 -0.000901870 -0.001083464 -0.000256738 8 1 0.001119182 0.000135854 0.000052412 9 6 0.000618810 0.000638783 -0.002793379 10 1 -0.001120590 -0.000137126 -0.000052642 11 1 0.000907309 0.001083101 0.000261678 12 6 -0.008312597 0.005270899 0.009448160 13 1 -0.000005619 -0.001527248 0.001225009 14 6 0.012335873 -0.000509139 -0.013232717 15 1 -0.002916268 -0.003670202 0.003848535 16 1 0.000017481 -0.001896973 0.001818765 ------------------------------------------------------------------- Cartesian Forces: Max 0.013401443 RMS 0.004905305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012300252 RMS 0.002629083 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 8 12 ITU= 0 0 -1 -1 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00237 0.00237 0.00237 0.00240 Eigenvalues --- 0.00309 0.02156 0.02852 0.04027 0.04176 Eigenvalues --- 0.04732 0.05324 0.05325 0.09077 0.09229 Eigenvalues --- 0.12517 0.12684 0.14477 0.15981 0.15991 Eigenvalues --- 0.16000 0.16000 0.17238 0.21377 0.21953 Eigenvalues --- 0.22002 0.22201 0.28133 0.28423 0.28519 Eigenvalues --- 0.28519 0.36711 0.37129 0.37212 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.37454 0.70334 RFO step: Lambda=-3.94493231D-03 EMin= 2.08278307D-03 Quartic linear search produced a step of -0.00063. Iteration 1 RMS(Cart)= 0.04502226 RMS(Int)= 0.00153480 Iteration 2 RMS(Cart)= 0.00173656 RMS(Int)= 0.00090687 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00090687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 -0.00001 0.00000 0.00017 0.00017 2.03133 R2 2.02681 0.00097 0.00000 0.00111 0.00111 2.02791 R3 2.47106 0.01229 -0.00001 0.01531 0.01530 2.48636 R4 2.03564 0.00002 0.00000 0.00029 0.00029 2.03593 R5 2.84909 0.00247 0.00000 0.00222 0.00222 2.85130 R6 2.05479 -0.00067 0.00000 -0.00121 -0.00121 2.05358 R7 2.05024 0.00040 0.00000 0.00019 0.00019 2.05042 R8 2.92273 0.00094 0.00000 0.00324 0.00324 2.92597 R9 2.05024 0.00040 0.00000 0.00019 0.00019 2.05042 R10 2.05478 -0.00067 0.00000 -0.00120 -0.00120 2.05358 R11 2.84913 0.00247 0.00000 0.00220 0.00220 2.85134 R12 2.03564 0.00002 0.00000 0.00029 0.00029 2.03593 R13 2.47102 0.01230 -0.00001 0.01540 0.01539 2.48641 R14 2.03116 -0.00002 0.00000 0.00016 0.00016 2.03132 R15 2.02680 0.00097 0.00000 0.00110 0.00110 2.02790 A1 2.02223 0.00007 0.00000 0.00479 0.00167 2.02390 A2 2.12976 0.00003 0.00000 0.00604 0.00292 2.13268 A3 2.12239 0.00080 0.00001 0.00732 0.00421 2.12660 A4 2.09498 -0.00135 0.00000 -0.00440 -0.00456 2.09042 A5 2.17707 0.00101 0.00000 0.00456 0.00440 2.18147 A6 2.01043 0.00036 0.00000 0.00099 0.00084 2.01127 A7 1.91652 -0.00080 0.00000 -0.00574 -0.00574 1.91078 A8 1.90689 0.00052 -0.00001 0.00730 0.00729 1.91418 A9 1.95190 0.00121 0.00000 0.00094 0.00093 1.95282 A10 1.87471 0.00031 0.00000 0.00179 0.00180 1.87650 A11 1.90138 -0.00053 0.00000 -0.00391 -0.00392 1.89746 A12 1.91083 -0.00075 0.00000 -0.00036 -0.00038 1.91045 A13 1.91084 -0.00075 0.00000 -0.00037 -0.00039 1.91045 A14 1.90137 -0.00053 0.00000 -0.00392 -0.00393 1.89744 A15 1.95193 0.00122 0.00000 0.00095 0.00094 1.95287 A16 1.87468 0.00031 0.00000 0.00179 0.00180 1.87648 A17 1.90687 0.00052 -0.00001 0.00731 0.00730 1.91417 A18 1.91653 -0.00081 0.00000 -0.00576 -0.00576 1.91077 A19 2.01046 0.00036 0.00000 0.00098 0.00082 2.01128 A20 2.17705 0.00101 0.00000 0.00458 0.00443 2.18147 A21 2.09495 -0.00135 0.00000 -0.00438 -0.00455 2.09041 A22 2.12987 0.00000 0.00000 0.00567 0.00270 2.13257 A23 2.12250 0.00078 0.00001 0.00705 0.00408 2.12658 A24 2.02241 0.00007 0.00000 0.00460 0.00162 2.02403 D1 3.04017 0.00496 0.00005 0.09345 0.09353 3.13370 D2 -0.14397 0.00564 0.00001 0.12779 0.12777 -0.01621 D3 0.04673 -0.00252 0.00003 -0.05877 -0.05870 -0.01197 D4 -3.13742 -0.00184 -0.00001 -0.02442 -0.02446 3.12130 D5 -1.83117 -0.00106 0.00003 -0.12446 -0.12444 -1.95561 D6 0.22073 -0.00085 0.00003 -0.12134 -0.12134 0.09939 D7 2.33905 -0.00065 0.00003 -0.11620 -0.11619 2.22285 D8 1.26971 -0.00045 -0.00001 -0.09172 -0.09171 1.17800 D9 -2.96158 -0.00024 -0.00001 -0.08860 -0.08860 -3.05018 D10 -0.84326 -0.00004 -0.00002 -0.08347 -0.08346 -0.92672 D11 1.02531 -0.00093 0.00001 -0.00951 -0.00950 1.01581 D12 -1.02009 -0.00058 0.00001 -0.00921 -0.00919 -1.02928 D13 3.14135 0.00000 0.00000 0.00008 0.00008 3.14144 D14 -1.09642 -0.00036 0.00000 -0.00024 -0.00024 -1.09665 D15 3.14137 0.00000 0.00000 0.00007 0.00007 3.14144 D16 1.01963 0.00058 -0.00001 0.00936 0.00935 1.02897 D17 3.14134 0.00000 0.00000 0.00007 0.00007 3.14141 D18 1.09595 0.00035 0.00000 0.00037 0.00037 1.09632 D19 -1.02580 0.00094 -0.00001 0.00966 0.00965 -1.01615 D20 0.84163 0.00003 0.00002 0.08368 0.08367 0.92530 D21 -2.34115 0.00066 -0.00003 0.11693 0.11692 -2.22423 D22 2.95997 0.00023 0.00001 0.08882 0.08882 3.04879 D23 -0.22281 0.00086 -0.00003 0.12207 0.12207 -0.10074 D24 -1.27136 0.00044 0.00001 0.09194 0.09192 -1.17943 D25 1.82905 0.00107 -0.00003 0.12520 0.12518 1.95422 D26 0.14278 -0.00557 -0.00001 -0.12642 -0.12639 0.01639 D27 3.13965 0.00173 0.00001 0.02226 0.02229 -3.12124 D28 -3.04187 -0.00487 -0.00005 -0.09153 -0.09161 -3.13347 D29 -0.04500 0.00243 -0.00003 0.05715 0.05708 0.01208 Item Value Threshold Converged? Maximum Force 0.012300 0.000450 NO RMS Force 0.002629 0.000300 NO Maximum Displacement 0.117426 0.001800 NO RMS Displacement 0.045055 0.001200 NO Predicted change in Energy=-2.355250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902170 -0.184999 -0.003822 2 1 0 -2.516768 0.402468 0.809709 3 1 0 -3.886852 0.072475 -0.343976 4 6 0 -2.209851 -1.158722 -0.554897 5 1 0 -2.637228 -1.727622 -1.363862 6 6 0 -0.813646 -1.563732 -0.150928 7 1 0 -0.120416 -1.323649 -0.952631 8 1 0 -0.508555 -0.999809 0.724408 9 6 0 -0.717121 -3.079053 0.152213 10 1 0 -1.022387 -3.642976 -0.723064 11 1 0 -1.410241 -3.319096 0.954021 12 6 0 0.679127 -3.484177 0.555985 13 1 0 1.107201 -2.914418 1.363976 14 6 0 1.370742 -4.458932 0.005783 15 1 0 0.984622 -5.047084 -0.806903 16 1 0 2.355454 -4.716433 0.345805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074935 0.000000 3 H 1.073124 1.821267 0.000000 4 C 1.315723 2.096107 2.091092 0.000000 5 H 2.073546 3.045687 2.417039 1.077368 0.000000 6 C 2.506886 2.772975 3.486980 1.508845 2.196251 7 H 3.151970 3.439160 4.062715 2.133338 2.581985 8 H 2.631278 2.450832 3.701908 2.134546 3.069501 9 C 3.629647 3.973917 4.497279 2.532966 2.794935 10 H 4.001061 4.576918 4.706743 2.758598 2.585906 11 H 3.600816 3.885263 4.395583 2.753802 3.067714 12 C 4.901393 5.038267 5.857292 3.871433 4.215390 13 H 5.039410 4.943895 6.064585 4.215137 4.782294 14 C 6.043540 6.276324 6.949696 4.901672 5.039822 15 H 6.276301 6.676135 7.082050 5.038603 4.944373 16 H 6.949729 7.082154 7.897836 5.857523 6.064884 6 7 8 9 10 6 C 0.000000 7 H 1.086709 0.000000 8 H 1.085036 1.751567 0.000000 9 C 1.548357 2.158282 2.166602 0.000000 10 H 2.166603 2.499106 3.057046 1.085037 0.000000 11 H 2.158273 3.046438 2.498971 1.086707 1.751554 12 C 2.533024 2.753739 2.758812 1.508863 2.134557 13 H 2.794448 3.066637 2.585622 2.196275 3.069475 14 C 3.630192 3.601682 4.001714 2.506926 2.631363 15 H 3.974646 3.886685 4.577655 2.772901 2.450844 16 H 4.497718 4.396232 4.707354 3.487006 3.701973 11 12 13 14 15 11 H 0.000000 12 C 2.133341 0.000000 13 H 2.582507 1.077368 0.000000 14 C 3.151547 1.315751 2.073563 0.000000 15 H 3.438337 2.096060 3.045653 1.074928 0.000000 16 H 4.062381 2.091101 2.417037 1.073117 1.821331 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 3.013245 -0.169007 0.149285 2 1 0 3.088110 -1.230126 0.303898 3 1 0 3.919307 0.390270 0.282913 4 6 0 1.882019 0.412179 -0.187877 5 1 0 1.849641 1.480178 -0.325907 6 6 0 0.575311 -0.306178 -0.418285 7 1 0 0.310579 -0.248251 -1.470662 8 1 0 0.686178 -1.355815 -0.166740 9 6 0 -0.575156 0.305944 0.417862 10 1 0 -0.685903 1.355626 0.166449 11 1 0 -0.310482 0.247871 1.470244 12 6 0 -1.881961 -0.412238 0.187335 13 1 0 -1.849404 -1.480419 0.323913 14 6 0 -3.013472 0.169296 -0.148372 15 1 0 -3.088369 1.230594 -0.301693 16 1 0 -3.919565 -0.389893 -0.282102 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3379545 1.3312193 1.3034058 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4708761269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999627 -0.027303 -0.000586 0.000916 Ang= -3.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722388. 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) = -231.691926330 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000954095 0.000388162 0.000681308 2 1 0.000715438 -0.000374916 -0.000403232 3 1 -0.000479372 -0.000568206 0.000023894 4 6 0.000402559 -0.000249851 -0.000861343 5 1 -0.000106640 0.000888867 -0.000315661 6 6 0.000178512 0.000962816 0.000783762 7 1 -0.000018776 -0.000845793 -0.000032423 8 1 0.000348042 0.000143720 -0.000156551 9 6 -0.000172508 -0.000968070 -0.000784927 10 1 -0.000347954 -0.000145876 0.000158195 11 1 0.000017288 0.000848430 0.000033636 12 6 -0.000379461 0.000237772 0.000843490 13 1 0.000101282 -0.000896020 0.000325664 14 6 0.000919169 -0.000342607 -0.000671158 15 1 -0.000705961 0.000360255 0.000404063 16 1 0.000482477 0.000561318 -0.000028716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968070 RMS 0.000545297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850074 RMS 0.000389454 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 8 12 13 DE= -2.26D-03 DEPred=-2.36D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 6.0000D-01 1.3178D+00 Trust test= 9.61D-01 RLast= 4.39D-01 DXMaxT set to 6.00D-01 ITU= 1 0 0 -1 -1 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.02007 0.03187 0.04025 0.04142 Eigenvalues --- 0.05086 0.05335 0.05378 0.09074 0.09245 Eigenvalues --- 0.12632 0.12687 0.14639 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.17221 0.21442 0.21959 Eigenvalues --- 0.22000 0.22216 0.28255 0.28416 0.28519 Eigenvalues --- 0.28519 0.36694 0.37121 0.37205 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37245 Eigenvalues --- 0.37461 0.66137 RFO step: Lambda=-7.99614774D-04 EMin= 2.09409430D-03 Quartic linear search produced a step of 0.18778. Iteration 1 RMS(Cart)= 0.08282775 RMS(Int)= 0.00235601 Iteration 2 RMS(Cart)= 0.00345050 RMS(Int)= 0.00017354 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00017351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03133 -0.00025 0.00003 -0.00106 -0.00103 2.03030 R2 2.02791 0.00030 0.00021 0.00055 0.00075 2.02867 R3 2.48636 0.00009 0.00287 -0.00220 0.00067 2.48703 R4 2.03593 -0.00019 0.00005 -0.00094 -0.00089 2.03504 R5 2.85130 0.00065 0.00042 0.00093 0.00135 2.85265 R6 2.05358 -0.00017 -0.00023 -0.00074 -0.00096 2.05262 R7 2.05042 0.00005 0.00003 -0.00001 0.00003 2.05045 R8 2.92597 0.00039 0.00061 0.00203 0.00264 2.92861 R9 2.05042 0.00005 0.00004 -0.00001 0.00003 2.05045 R10 2.05358 -0.00017 -0.00023 -0.00073 -0.00096 2.05262 R11 2.85134 0.00064 0.00041 0.00090 0.00132 2.85265 R12 2.03593 -0.00019 0.00005 -0.00094 -0.00088 2.03505 R13 2.48641 0.00006 0.00289 -0.00236 0.00053 2.48694 R14 2.03132 -0.00025 0.00003 -0.00105 -0.00102 2.03030 R15 2.02790 0.00030 0.00021 0.00056 0.00076 2.02866 A1 2.02390 0.00080 0.00031 0.00714 0.00687 2.03077 A2 2.13268 -0.00085 0.00055 -0.00567 -0.00571 2.12698 A3 2.12660 0.00005 0.00079 -0.00138 -0.00117 2.12543 A4 2.09042 -0.00047 -0.00086 -0.00119 -0.00216 2.08826 A5 2.18147 -0.00020 0.00083 -0.00391 -0.00319 2.17828 A6 2.01127 0.00067 0.00016 0.00522 0.00526 2.01653 A7 1.91078 0.00032 -0.00108 0.00378 0.00268 1.91346 A8 1.91418 0.00028 0.00137 0.00282 0.00419 1.91836 A9 1.95282 -0.00034 0.00017 -0.00403 -0.00386 1.94896 A10 1.87650 0.00003 0.00034 0.00189 0.00222 1.87872 A11 1.89746 -0.00028 -0.00074 -0.00428 -0.00502 1.89244 A12 1.91045 0.00000 -0.00007 -0.00001 -0.00007 1.91038 A13 1.91045 0.00000 -0.00007 0.00001 -0.00006 1.91039 A14 1.89744 -0.00028 -0.00074 -0.00428 -0.00502 1.89242 A15 1.95287 -0.00035 0.00018 -0.00404 -0.00387 1.94900 A16 1.87648 0.00003 0.00034 0.00190 0.00222 1.87871 A17 1.91417 0.00028 0.00137 0.00282 0.00418 1.91836 A18 1.91077 0.00033 -0.00108 0.00379 0.00268 1.91345 A19 2.01128 0.00067 0.00015 0.00521 0.00526 2.01654 A20 2.18147 -0.00020 0.00083 -0.00392 -0.00319 2.17828 A21 2.09041 -0.00047 -0.00085 -0.00118 -0.00214 2.08827 A22 2.13257 -0.00083 0.00051 -0.00555 -0.00560 2.12697 A23 2.12658 0.00005 0.00077 -0.00139 -0.00118 2.12540 A24 2.02403 0.00078 0.00030 0.00701 0.00675 2.03078 D1 3.13370 0.00013 0.01756 -0.01410 0.00349 3.13719 D2 -0.01621 0.00039 0.02399 0.00526 0.02921 0.01301 D3 -0.01197 0.00036 -0.01102 0.01303 0.00204 -0.00993 D4 3.12130 0.00062 -0.00459 0.03239 0.02777 -3.13412 D5 -1.95561 -0.00078 -0.02337 -0.14529 -0.16869 -2.12430 D6 0.09939 -0.00038 -0.02278 -0.13911 -0.16191 -0.06252 D7 2.22285 -0.00042 -0.02182 -0.13985 -0.16169 2.06116 D8 1.17800 -0.00054 -0.01722 -0.12674 -0.14395 1.03406 D9 -3.05018 -0.00014 -0.01664 -0.12056 -0.13717 3.09584 D10 -0.92672 -0.00018 -0.01567 -0.12130 -0.13695 -1.06367 D11 1.01581 -0.00013 -0.00178 -0.00080 -0.00258 1.01323 D12 -1.02928 0.00000 -0.00173 -0.00063 -0.00235 -1.03163 D13 3.14144 0.00000 0.00002 0.00008 0.00010 3.14153 D14 -1.09665 -0.00012 -0.00004 -0.00009 -0.00014 -1.09679 D15 3.14144 0.00000 0.00001 0.00008 0.00009 3.14153 D16 1.02897 0.00000 0.00176 0.00080 0.00254 1.03152 D17 3.14141 0.00000 0.00001 0.00009 0.00010 3.14151 D18 1.09632 0.00012 0.00007 0.00025 0.00033 1.09665 D19 -1.01615 0.00013 0.00181 0.00097 0.00278 -1.01337 D20 0.92530 0.00018 0.01571 0.12306 0.13874 1.06404 D21 -2.22423 0.00042 0.02196 0.13983 0.16181 -2.06242 D22 3.04879 0.00014 0.01668 0.12231 0.13897 -3.09543 D23 -0.10074 0.00038 0.02292 0.13909 0.16203 0.06129 D24 -1.17943 0.00054 0.01726 0.12850 0.14575 -1.03368 D25 1.95422 0.00078 0.02351 0.14528 0.16881 2.12303 D26 0.01639 -0.00039 -0.02373 -0.00796 -0.03166 -0.01527 D27 -3.12124 -0.00062 0.00419 -0.03014 -0.02592 3.13602 D28 -3.13347 -0.00014 -0.01720 0.00955 -0.00768 -3.14116 D29 0.01208 -0.00036 0.01072 -0.01263 -0.00195 0.01013 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.191068 0.001800 NO RMS Displacement 0.083172 0.001200 NO Predicted change in Energy=-5.297934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894034 -0.229770 0.013940 2 1 0 -2.519367 0.301359 0.869414 3 1 0 -3.882518 0.031106 -0.313618 4 6 0 -2.178646 -1.146006 -0.603144 5 1 0 -2.591182 -1.659504 -1.455108 6 6 0 -0.788689 -1.572151 -0.196715 7 1 0 -0.101885 -1.412893 -1.023011 8 1 0 -0.445882 -0.968127 0.636937 9 6 0 -0.741822 -3.070189 0.197528 10 1 0 -1.084705 -3.674217 -0.636090 11 1 0 -1.428587 -3.229418 1.023864 12 6 0 0.648133 -3.496412 0.603889 13 1 0 1.060608 -2.983199 1.456057 14 6 0 1.362887 -4.413613 -0.012397 15 1 0 0.986873 -4.947028 -0.865856 16 1 0 2.350727 -4.675699 0.316128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074388 0.000000 3 H 1.073523 1.825043 0.000000 4 C 1.316077 2.092697 2.091076 0.000000 5 H 2.072188 3.041965 2.414273 1.076898 0.000000 6 C 2.505761 2.764402 3.486529 1.509558 2.200038 7 H 3.204862 3.516269 4.108718 2.135522 2.538529 8 H 2.631870 2.442330 3.703038 2.138203 3.075218 9 C 3.568431 3.870198 4.443341 2.531407 2.853309 10 H 3.944670 4.486647 4.654156 2.754930 2.645625 11 H 3.487888 3.698653 4.294374 2.747789 3.156194 12 C 4.854475 4.952435 5.814809 3.869369 4.255216 13 H 5.029936 4.893739 6.054112 4.255391 4.854134 14 C 5.968803 6.170936 6.881900 4.854760 5.030030 15 H 6.171547 6.546025 6.985539 4.953514 4.894641 16 H 6.882232 6.985345 7.836067 5.815412 6.054517 6 7 8 9 10 6 C 0.000000 7 H 1.086199 0.000000 8 H 1.085052 1.752592 0.000000 9 C 1.549755 2.155427 2.167793 0.000000 10 H 2.167800 2.495843 3.058041 1.085052 0.000000 11 H 2.155415 3.041316 2.495768 1.086200 1.752584 12 C 2.531443 2.747796 2.755029 1.509559 2.138198 13 H 2.853526 3.156427 2.645937 2.200049 3.075216 14 C 3.568916 3.488728 3.945207 2.505725 2.631807 15 H 3.871713 3.701378 4.488076 2.764362 2.442187 16 H 4.444204 4.295871 4.655108 3.486486 3.702956 11 12 13 14 15 11 H 0.000000 12 C 2.135516 0.000000 13 H 2.538406 1.076900 0.000000 14 C 3.204448 1.316032 2.072152 0.000000 15 H 3.515064 2.092650 3.041931 1.074389 0.000000 16 H 4.108021 2.091017 2.414209 1.073520 1.825049 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 2.973517 -0.202967 0.152693 2 1 0 3.006303 -1.274945 0.216716 3 1 0 3.887281 0.315754 0.372731 4 6 0 1.875230 0.439774 -0.183029 5 1 0 1.881466 1.515531 -0.232214 6 6 0 0.553464 -0.218403 -0.496882 7 1 0 0.240183 0.052503 -1.501019 8 1 0 0.661444 -1.297627 -0.466000 9 6 0 -0.553275 0.218285 0.496181 10 1 0 -0.661205 1.297516 0.465367 11 1 0 -0.240004 -0.052683 1.500307 12 6 0 -1.875087 -0.439801 0.182326 13 1 0 -1.881495 -1.515544 0.231823 14 6 0 -2.973658 0.203076 -0.152028 15 1 0 -3.007233 1.275218 -0.212818 16 1 0 -3.887880 -0.315509 -0.370458 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3034480 1.3530679 1.3332284 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8864327301 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= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997531 -0.070186 -0.000950 0.002127 Ang= -8.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722386. 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) = -231.692477928 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247430 0.000013942 -0.000368281 2 1 0.000051109 0.000097295 0.000087462 3 1 0.000009895 -0.000037989 0.000235780 4 6 0.000021164 -0.000637215 0.000869582 5 1 0.000253134 0.000215372 -0.000311564 6 6 0.000502552 0.001331654 -0.000859018 7 1 0.000141806 -0.000253263 0.000244116 8 1 -0.000081215 0.000006826 -0.000178549 9 6 -0.000498845 -0.001316220 0.000844911 10 1 0.000082551 -0.000005204 0.000175747 11 1 -0.000137698 0.000254016 -0.000239652 12 6 -0.000089148 0.000618045 -0.000788425 13 1 -0.000211320 -0.000133565 0.000240579 14 6 0.000156955 -0.000273357 0.000531822 15 1 0.000020189 0.000026173 -0.000195319 16 1 0.000026302 0.000093490 -0.000289191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331654 RMS 0.000435662 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 0.000772047 RMS 0.000233971 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -5.52D-04 DEPred=-5.30D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 1.0091D+00 1.5978D+00 Trust test= 1.04D+00 RLast= 5.33D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 0 -1 -1 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00180 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00255 0.02039 0.03122 0.04053 0.04227 Eigenvalues --- 0.05087 0.05355 0.05385 0.09023 0.09145 Eigenvalues --- 0.12588 0.12659 0.14733 0.15999 0.16000 Eigenvalues --- 0.16000 0.16029 0.17243 0.21448 0.21960 Eigenvalues --- 0.22000 0.22321 0.28222 0.28518 0.28519 Eigenvalues --- 0.28641 0.36692 0.37116 0.37204 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37246 Eigenvalues --- 0.37551 0.66144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.34868157D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33223 -0.33223 Iteration 1 RMS(Cart)= 0.04184005 RMS(Int)= 0.00087771 Iteration 2 RMS(Cart)= 0.00109517 RMS(Int)= 0.00016980 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00016980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03030 0.00014 -0.00034 0.00066 0.00031 2.03061 R2 2.02867 -0.00009 0.00025 -0.00064 -0.00039 2.02828 R3 2.48703 0.00013 0.00022 0.00044 0.00067 2.48769 R4 2.03504 0.00005 -0.00029 0.00029 -0.00001 2.03504 R5 2.85265 -0.00032 0.00045 -0.00248 -0.00203 2.85062 R6 2.05262 -0.00013 -0.00032 -0.00041 -0.00073 2.05189 R7 2.05045 -0.00016 0.00001 -0.00049 -0.00048 2.04997 R8 2.92861 0.00076 0.00088 0.00327 0.00415 2.93277 R9 2.05045 -0.00016 0.00001 -0.00048 -0.00047 2.04998 R10 2.05262 -0.00013 -0.00032 -0.00041 -0.00073 2.05189 R11 2.85265 -0.00032 0.00044 -0.00248 -0.00204 2.85061 R12 2.03505 0.00005 -0.00029 0.00028 -0.00001 2.03504 R13 2.48694 0.00020 0.00018 0.00077 0.00095 2.48789 R14 2.03030 0.00014 -0.00034 0.00065 0.00031 2.03061 R15 2.02866 -0.00009 0.00025 -0.00063 -0.00038 2.02828 A1 2.03077 -0.00011 0.00228 -0.00268 -0.00092 2.02985 A2 2.12698 -0.00009 -0.00190 0.00088 -0.00153 2.12545 A3 2.12543 0.00019 -0.00039 0.00153 0.00063 2.12606 A4 2.08826 0.00005 -0.00072 0.00152 0.00075 2.08901 A5 2.17828 0.00016 -0.00106 0.00168 0.00056 2.17884 A6 2.01653 -0.00020 0.00175 -0.00289 -0.00120 2.01533 A7 1.91346 0.00051 0.00089 0.00485 0.00573 1.91919 A8 1.91836 0.00012 0.00139 -0.00141 -0.00004 1.91833 A9 1.94896 -0.00077 -0.00128 -0.00419 -0.00547 1.94349 A10 1.87872 -0.00012 0.00074 -0.00010 0.00063 1.87935 A11 1.89244 0.00004 -0.00167 0.00109 -0.00057 1.89187 A12 1.91038 0.00025 -0.00002 -0.00006 -0.00008 1.91030 A13 1.91039 0.00024 -0.00002 -0.00010 -0.00012 1.91027 A14 1.89242 0.00005 -0.00167 0.00111 -0.00055 1.89187 A15 1.94900 -0.00077 -0.00129 -0.00416 -0.00545 1.94355 A16 1.87871 -0.00011 0.00074 -0.00005 0.00068 1.87939 A17 1.91836 0.00012 0.00139 -0.00141 -0.00003 1.91832 A18 1.91345 0.00050 0.00089 0.00479 0.00567 1.91912 A19 2.01654 -0.00021 0.00175 -0.00307 -0.00138 2.01516 A20 2.17828 0.00016 -0.00106 0.00161 0.00049 2.17877 A21 2.08827 0.00005 -0.00071 0.00137 0.00060 2.08887 A22 2.12697 -0.00008 -0.00186 0.00114 -0.00134 2.12563 A23 2.12540 0.00020 -0.00039 0.00183 0.00083 2.12623 A24 2.03078 -0.00011 0.00224 -0.00243 -0.00081 2.02997 D1 3.13719 0.00008 0.00116 0.05287 0.05403 -3.09196 D2 0.01301 -0.00002 0.00971 0.02984 0.03952 0.05253 D3 -0.00993 0.00020 0.00068 -0.00854 -0.00783 -0.01776 D4 -3.13412 0.00009 0.00922 -0.03157 -0.02234 3.12673 D5 -2.12430 -0.00018 -0.05604 -0.00811 -0.06417 -2.18847 D6 -0.06252 0.00005 -0.05379 -0.00616 -0.05996 -0.12248 D7 2.06116 -0.00007 -0.05372 -0.01002 -0.06374 1.99742 D8 1.03406 -0.00028 -0.04782 -0.03033 -0.07815 0.95591 D9 3.09584 -0.00005 -0.04557 -0.02838 -0.07394 3.02190 D10 -1.06367 -0.00018 -0.04550 -0.03224 -0.07772 -1.14139 D11 1.01323 0.00020 -0.00086 0.00463 0.00377 1.01700 D12 -1.03163 0.00018 -0.00078 0.00411 0.00333 -1.02830 D13 3.14153 0.00000 0.00003 0.00001 0.00005 3.14158 D14 -1.09679 0.00002 -0.00005 0.00049 0.00044 -1.09635 D15 3.14153 0.00000 0.00003 -0.00003 0.00000 3.14154 D16 1.03152 -0.00018 0.00084 -0.00413 -0.00329 1.02823 D17 3.14151 0.00000 0.00003 0.00002 0.00005 3.14156 D18 1.09665 -0.00002 0.00011 -0.00050 -0.00038 1.09627 D19 -1.01337 -0.00020 0.00092 -0.00459 -0.00367 -1.01704 D20 1.06404 0.00016 0.04609 0.01792 0.06400 1.12804 D21 -2.06242 0.00010 0.05376 0.02522 0.07898 -1.98345 D22 -3.09543 0.00003 0.04617 0.01403 0.06019 -3.03524 D23 0.06129 -0.00003 0.05383 0.02133 0.07516 0.13645 D24 -1.03368 0.00026 0.04842 0.01601 0.06443 -0.96925 D25 2.12303 0.00020 0.05608 0.02331 0.07941 2.20244 D26 -0.01527 0.00015 -0.01052 0.04345 0.03292 0.01765 D27 3.13602 -0.00019 -0.00861 -0.02621 -0.03481 3.10121 D28 -3.14116 0.00010 -0.00255 0.05107 0.04850 -3.09266 D29 0.01013 -0.00024 -0.00065 -0.01859 -0.01923 -0.00910 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.143162 0.001800 NO RMS Displacement 0.041955 0.001200 NO Predicted change in Energy=-7.247506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890370 -0.254700 0.024169 2 1 0 -2.507879 0.278317 0.875204 3 1 0 -3.869321 0.027788 -0.313273 4 6 0 -2.168366 -1.151641 -0.613948 5 1 0 -2.568194 -1.632752 -1.490517 6 6 0 -0.780789 -1.585632 -0.211705 7 1 0 -0.097727 -1.464342 -1.046989 8 1 0 -0.420528 -0.964389 0.601351 9 6 0 -0.759089 -3.074261 0.226552 10 1 0 -1.119382 -3.695476 -0.586513 11 1 0 -1.442110 -3.195541 1.061876 12 6 0 0.628455 -3.508348 0.628799 13 1 0 1.033232 -3.017891 1.497884 14 6 0 1.356299 -4.394455 -0.017979 15 1 0 1.003511 -4.871270 -0.914002 16 1 0 2.354168 -4.641164 0.290909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074555 0.000000 3 H 1.073318 1.824491 0.000000 4 C 1.316430 2.092277 2.091580 0.000000 5 H 2.072944 3.041785 2.415828 1.076895 0.000000 6 C 2.505463 2.763786 3.486039 1.508481 2.198271 7 H 3.226371 3.541260 4.121858 2.138423 2.515609 8 H 2.633803 2.444657 3.703394 2.137043 3.071659 9 C 3.540231 3.836508 4.425795 2.527641 2.880822 10 H 3.917687 4.455959 4.636758 2.751766 2.677893 11 H 3.438435 3.638461 4.262890 2.741051 3.197669 12 C 4.830520 4.923020 5.798426 3.862730 4.269417 13 H 5.020131 4.877724 6.049089 4.265320 4.880515 14 C 5.930729 6.128984 6.852046 4.826415 5.019664 15 H 6.111889 6.484548 6.935859 4.897598 4.855662 16 H 6.842323 6.941339 7.803586 5.783497 6.037687 6 7 8 9 10 6 C 0.000000 7 H 1.085811 0.000000 8 H 1.084800 1.752478 0.000000 9 C 1.551952 2.156651 2.169483 0.000000 10 H 2.169463 2.496753 3.059126 1.084802 0.000000 11 H 2.156655 3.041665 2.496748 1.085814 1.752506 12 C 2.527696 2.741088 2.751879 1.508480 2.137038 13 H 2.874845 3.188881 2.670966 2.198154 3.072065 14 C 3.534709 3.429084 3.912293 2.505509 2.634540 15 H 3.804256 3.582955 4.425821 2.763488 2.448758 16 H 4.406456 4.230124 4.616707 3.485928 3.705367 11 12 13 14 15 11 H 0.000000 12 C 2.138374 0.000000 13 H 2.519719 1.076895 0.000000 14 C 3.230260 1.316536 2.072955 0.000000 15 H 3.562756 2.092477 3.041889 1.074555 0.000000 16 H 4.134724 2.091776 2.415921 1.073321 1.824563 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 2.953921 -0.222803 0.142724 2 1 0 2.979715 -1.296167 0.099229 3 1 0 3.878261 0.265683 0.385600 4 6 0 1.867723 0.457354 -0.158189 5 1 0 1.892442 1.533913 -0.147635 6 6 0 0.540526 -0.157465 -0.527053 7 1 0 0.204655 0.231847 -1.483407 8 1 0 0.646549 -1.232358 -0.627829 9 6 0 -0.543585 0.157348 0.537913 10 1 0 -0.649566 1.232247 0.638687 11 1 0 -0.207740 -0.232015 1.494259 12 6 0 -1.870826 -0.457418 0.169124 13 1 0 -1.891988 -1.533859 0.146113 14 6 0 -2.952976 0.222828 -0.146283 15 1 0 -2.957339 1.296916 -0.177656 16 1 0 -3.863686 -0.265269 -0.436777 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8494467 1.3658167 1.3489268 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 213.1450711643 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998937 -0.046088 -0.000605 0.000860 Ang= -5.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722442. 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) = -231.692283840 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 0.002180248 0.003242805 -0.003230253 2 1 -0.000893424 -0.001607197 0.001520226 3 1 -0.000700140 -0.001083179 0.000948922 4 6 -0.000137109 0.000552372 -0.000366510 5 1 -0.000569626 -0.000848225 0.000685050 6 6 0.000043733 0.000382086 0.000206256 7 1 -0.000167958 -0.000101604 0.000092670 8 1 0.000073827 -0.000142521 0.000105574 9 6 -0.000159152 -0.000744667 0.000125462 10 1 -0.000087629 0.000124852 -0.000043585 11 1 0.000070263 0.000112967 -0.000211592 12 6 0.000536814 -0.000150724 -0.000115182 13 1 -0.000313191 -0.000835257 0.000679491 14 6 0.001511673 0.004021033 -0.002405477 15 1 -0.000957953 -0.001897006 0.001268006 16 1 -0.000430375 -0.001025735 0.000740942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004021033 RMS 0.001212965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365003 RMS 0.000624427 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= 1.94D-04 DEPred=-7.25D-05 R=-2.68D+00 Trust test=-2.68D+00 RLast= 2.64D-01 DXMaxT set to 5.05D-01 ITU= -1 1 1 0 0 -1 -1 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00058 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.02017 0.03036 0.03843 0.04088 0.04534 Eigenvalues --- 0.05077 0.05367 0.05380 0.08967 0.08976 Eigenvalues --- 0.12467 0.12626 0.14733 0.15998 0.16000 Eigenvalues --- 0.16000 0.16042 0.17191 0.21344 0.21598 Eigenvalues --- 0.21968 0.22001 0.28064 0.28461 0.28519 Eigenvalues --- 0.28533 0.36692 0.37116 0.37208 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37246 Eigenvalues --- 0.37455 0.66183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.30223151D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.07064 1.37644 -0.44708 Iteration 1 RMS(Cart)= 0.02031229 RMS(Int)= 0.00044160 Iteration 2 RMS(Cart)= 0.00045859 RMS(Int)= 0.00007636 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00007636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 0.00009 -0.00075 0.00095 0.00020 2.03081 R2 2.02828 0.00006 0.00070 -0.00088 -0.00018 2.02809 R3 2.48769 -0.00031 -0.00032 0.00060 0.00028 2.48797 R4 2.03504 0.00003 -0.00039 0.00044 0.00005 2.03508 R5 2.85062 0.00030 0.00249 -0.00335 -0.00086 2.84976 R6 2.05189 -0.00019 0.00025 -0.00054 -0.00029 2.05159 R7 2.04997 0.00002 0.00046 -0.00065 -0.00020 2.04978 R8 2.93277 0.00039 -0.00268 0.00442 0.00174 2.93450 R9 2.04998 -0.00001 0.00045 -0.00065 -0.00020 2.04978 R10 2.05189 -0.00022 0.00025 -0.00055 -0.00030 2.05160 R11 2.85061 0.00033 0.00248 -0.00334 -0.00085 2.84976 R12 2.03504 0.00005 -0.00039 0.00044 0.00005 2.03509 R13 2.48789 -0.00048 -0.00065 0.00101 0.00036 2.48825 R14 2.03061 0.00010 -0.00075 0.00095 0.00020 2.03081 R15 2.02828 0.00005 0.00069 -0.00087 -0.00018 2.02810 A1 2.02985 -0.00007 0.00392 -0.00355 0.00006 2.02991 A2 2.12545 0.00014 -0.00113 0.00197 0.00052 2.12597 A3 2.12606 0.00012 -0.00111 0.00265 0.00122 2.12728 A4 2.08901 -0.00004 -0.00166 0.00200 0.00036 2.08937 A5 2.17884 -0.00012 -0.00195 0.00231 0.00038 2.17922 A6 2.01533 0.00015 0.00346 -0.00427 -0.00079 2.01455 A7 1.91919 -0.00008 -0.00413 0.00641 0.00227 1.92146 A8 1.91833 0.00008 0.00190 -0.00199 -0.00009 1.91824 A9 1.94349 0.00018 0.00336 -0.00543 -0.00207 1.94142 A10 1.87935 0.00008 0.00041 -0.00021 0.00019 1.87954 A11 1.89187 -0.00009 -0.00171 0.00158 -0.00014 1.89173 A12 1.91030 -0.00017 0.00004 -0.00014 -0.00009 1.91021 A13 1.91027 -0.00005 0.00008 -0.00016 -0.00007 1.91020 A14 1.89187 -0.00009 -0.00173 0.00159 -0.00015 1.89173 A15 1.94355 -0.00007 0.00333 -0.00547 -0.00214 1.94142 A16 1.87939 0.00000 0.00036 -0.00018 0.00017 1.87955 A17 1.91832 0.00013 0.00190 -0.00198 -0.00008 1.91824 A18 1.91912 0.00009 -0.00407 0.00642 0.00233 1.92146 A19 2.01516 0.00017 0.00364 -0.00427 -0.00069 2.01447 A20 2.17877 -0.00013 -0.00189 0.00237 0.00042 2.17920 A21 2.08887 -0.00003 -0.00152 0.00206 0.00048 2.08935 A22 2.12563 0.00012 -0.00126 0.00175 0.00033 2.12596 A23 2.12623 0.00009 -0.00129 0.00249 0.00104 2.12727 A24 2.02997 -0.00006 0.00377 -0.00376 -0.00014 2.02983 D1 -3.09196 -0.00235 -0.04865 0.00009 -0.04857 -3.14053 D2 0.05253 -0.00176 -0.02367 -0.01616 -0.03982 0.01271 D3 -0.01776 0.00108 0.00819 0.01972 0.02790 0.01014 D4 3.12673 0.00168 0.03318 0.00347 0.03665 -3.11981 D5 -2.18847 -0.00031 -0.01578 -0.01133 -0.02711 -2.21558 D6 -0.12248 -0.00021 -0.01666 -0.00890 -0.02556 -0.14803 D7 1.99742 -0.00026 -0.01305 -0.01405 -0.02710 1.97032 D8 0.95591 0.00026 0.00828 -0.02697 -0.01870 0.93720 D9 3.02190 0.00036 0.00739 -0.02454 -0.01714 3.00475 D10 -1.14139 0.00031 0.01100 -0.02969 -0.01869 -1.16008 D11 1.01700 -0.00010 -0.00466 0.00626 0.00160 1.01860 D12 -1.02830 -0.00002 -0.00415 0.00566 0.00152 -1.02677 D13 3.14158 -0.00003 0.00000 0.00005 0.00006 -3.14155 D14 -1.09635 -0.00005 -0.00047 0.00065 0.00018 -1.09618 D15 3.14154 0.00003 0.00004 0.00006 0.00010 -3.14155 D16 1.02823 0.00003 0.00419 -0.00555 -0.00137 1.02686 D17 3.14156 0.00000 -0.00001 0.00008 0.00008 -3.14155 D18 1.09627 0.00008 0.00050 -0.00051 0.00000 1.09626 D19 -1.01704 0.00008 0.00465 -0.00612 -0.00147 -1.01851 D20 1.12804 0.00016 0.00255 0.02524 0.02777 1.15581 D21 -1.98345 -0.00029 -0.00106 0.01873 0.01769 -1.96576 D22 -3.03524 0.00013 0.00619 0.02005 0.02621 -3.00903 D23 0.13645 -0.00031 0.00258 0.01354 0.01614 0.15259 D24 -0.96925 0.00026 0.00528 0.02252 0.02779 -0.94146 D25 2.20244 -0.00018 0.00167 0.01602 0.01771 2.22015 D26 0.01765 -0.00190 -0.04475 0.00295 -0.04177 -0.02412 D27 3.10121 0.00138 0.02076 0.01297 0.03375 3.13496 D28 -3.09266 -0.00237 -0.04851 -0.00371 -0.05223 3.13829 D29 -0.00910 0.00092 0.01700 0.00631 0.02329 0.01419 Item Value Threshold Converged? Maximum Force 0.002365 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.076350 0.001800 NO RMS Displacement 0.020355 0.001200 NO Predicted change in Energy=-3.242845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886294 -0.257223 0.022682 2 1 0 -2.522444 0.237914 0.904353 3 1 0 -3.877746 0.003936 -0.294530 4 6 0 -2.159160 -1.142532 -0.626067 5 1 0 -2.557040 -1.617729 -1.506769 6 6 0 -0.772311 -1.578825 -0.225513 7 1 0 -0.090483 -1.469699 -1.063279 8 1 0 -0.406535 -0.952356 0.580905 9 6 0 -0.758703 -3.064276 0.226880 10 1 0 -1.124435 -3.690741 -0.579560 11 1 0 -1.440564 -3.173402 1.064622 12 6 0 0.628135 -3.500557 0.627493 13 1 0 1.027526 -3.022313 1.505860 14 6 0 1.357296 -4.382354 -0.024065 15 1 0 0.991288 -4.881843 -0.902384 16 1 0 2.343380 -4.653757 0.301190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074659 0.000000 3 H 1.073221 1.824530 0.000000 4 C 1.316575 2.092795 2.092330 0.000000 5 H 2.073308 3.042716 2.417351 1.076921 0.000000 6 C 2.505425 2.764073 3.486204 1.508026 2.197359 7 H 3.235115 3.563980 4.135932 2.139537 2.510478 8 H 2.635153 2.449170 3.705427 2.136503 3.070144 9 C 3.528157 3.804499 4.406157 2.526242 2.886530 10 H 3.905879 4.426145 4.616557 2.750670 2.685043 11 H 3.417583 3.582349 4.228785 2.738474 3.206039 12 C 4.820396 4.896832 5.782262 3.860143 4.271470 13 H 5.016326 4.857280 6.038317 4.270088 4.888548 14 C 5.918357 6.104197 6.835082 4.819161 5.016332 15 H 6.105612 6.467033 6.924435 4.897358 4.859048 16 H 6.837878 6.925929 7.794318 5.784581 6.041548 6 7 8 9 10 6 C 0.000000 7 H 1.085657 0.000000 8 H 1.084696 1.752391 0.000000 9 C 1.552872 2.157245 2.170153 0.000000 10 H 2.170146 2.497213 3.059545 1.084696 0.000000 11 H 2.157240 3.041921 2.497247 1.085658 1.752401 12 C 2.526247 2.738522 2.750643 1.508028 2.136504 13 H 2.884566 3.203284 2.682683 2.197308 3.070294 14 C 3.526412 3.414614 3.904097 2.505544 2.635506 15 H 3.805044 3.583132 4.426615 2.764282 2.449331 16 H 4.409099 4.233638 4.619593 3.486386 3.705248 11 12 13 14 15 11 H 0.000000 12 C 2.139538 0.000000 13 H 2.511769 1.076921 0.000000 14 C 3.236483 1.316727 2.073435 0.000000 15 H 3.563956 2.092930 3.042828 1.074660 0.000000 16 H 4.134309 2.092465 2.417501 1.073226 1.824491 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 2.947420 -0.229489 0.138398 2 1 0 2.956770 -1.303675 0.107924 3 1 0 3.864777 0.246077 0.428395 4 6 0 1.867027 0.463670 -0.154265 5 1 0 1.895786 1.539442 -0.113702 6 6 0 0.538218 -0.134294 -0.542658 7 1 0 0.195076 0.295643 -1.478638 8 1 0 0.643443 -1.203748 -0.690179 9 6 0 -0.538455 0.134299 0.543640 10 1 0 -0.643708 1.203755 0.691120 11 1 0 -0.195287 -0.295608 1.479626 12 6 0 -1.867252 -0.463717 0.155278 13 1 0 -1.894788 -1.539365 0.110777 14 6 0 -2.946430 0.229590 -0.142163 15 1 0 -2.957528 1.303586 -0.106057 16 1 0 -3.867709 -0.246457 -0.418639 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7094748 1.3701759 1.3538962 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 213.2275524653 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.017112 -0.000227 0.000246 Ang= -1.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722466. 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) = -231.692501699 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000041611 -0.001275333 0.000432925 2 1 0.000133244 0.000217629 -0.000145160 3 1 0.000064290 0.000299786 -0.000293508 4 6 -0.000256388 0.001229292 -0.000945696 5 1 -0.000391723 -0.000245620 0.000287492 6 6 -0.000060206 0.000253946 0.000444912 7 1 -0.000218252 -0.000072881 0.000101040 8 1 0.000157941 -0.000184170 0.000182100 9 6 0.000087028 -0.000175135 -0.000533130 10 1 -0.000160843 0.000179433 -0.000171950 11 1 0.000244104 0.000047249 -0.000086460 12 6 0.000833871 -0.000426189 0.000145122 13 1 0.000206368 -0.000126474 -0.000001361 14 6 -0.001057431 -0.000341844 0.001012138 15 1 0.000040685 0.000138833 -0.000126285 16 1 0.000335700 0.000481478 -0.000302180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275333 RMS 0.000443449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852448 RMS 0.000260306 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -2.18D-04 DEPred=-3.24D-04 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4853D-01 4.0796D-01 Trust test= 6.72D-01 RLast= 1.36D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 1 0 0 -1 -1 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00110 0.00237 0.00237 0.00237 0.00455 Eigenvalues --- 0.02103 0.03038 0.04100 0.04364 0.05063 Eigenvalues --- 0.05195 0.05373 0.05379 0.08924 0.08946 Eigenvalues --- 0.12561 0.12613 0.14816 0.15999 0.16000 Eigenvalues --- 0.16000 0.16087 0.17188 0.21503 0.21964 Eigenvalues --- 0.21999 0.22282 0.28001 0.28513 0.28519 Eigenvalues --- 0.29144 0.36695 0.37119 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37251 Eigenvalues --- 0.37482 0.66641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.54123583D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30574 0.07751 0.85296 -0.23621 Iteration 1 RMS(Cart)= 0.01219860 RMS(Int)= 0.00013512 Iteration 2 RMS(Cart)= 0.00016710 RMS(Int)= 0.00002073 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00003 -0.00058 0.00057 -0.00001 2.03080 R2 2.02809 0.00010 0.00054 -0.00038 0.00016 2.02826 R3 2.48797 -0.00064 -0.00044 0.00008 -0.00036 2.48761 R4 2.03508 0.00002 -0.00024 0.00024 0.00000 2.03508 R5 2.84976 0.00062 0.00217 -0.00114 0.00103 2.85079 R6 2.05159 -0.00022 0.00043 -0.00053 -0.00010 2.05149 R7 2.04978 0.00008 0.00044 -0.00035 0.00008 2.04986 R8 2.93450 0.00020 -0.00314 0.00301 -0.00013 2.93437 R9 2.04978 0.00008 0.00044 -0.00036 0.00008 2.04985 R10 2.05160 -0.00022 0.00043 -0.00054 -0.00011 2.05149 R11 2.84976 0.00060 0.00216 -0.00114 0.00102 2.85078 R12 2.03509 0.00002 -0.00024 0.00024 0.00000 2.03509 R13 2.48825 -0.00085 -0.00071 0.00010 -0.00062 2.48764 R14 2.03081 0.00002 -0.00057 0.00056 -0.00001 2.03081 R15 2.02810 0.00010 0.00054 -0.00038 0.00016 2.02826 A1 2.02991 0.00004 0.00215 -0.00197 0.00018 2.03009 A2 2.12597 0.00001 -0.00077 0.00086 0.00010 2.12607 A3 2.12728 -0.00004 -0.00151 0.00117 -0.00034 2.12694 A4 2.08937 -0.00011 -0.00122 0.00086 -0.00042 2.08894 A5 2.17922 -0.00026 -0.00136 0.00069 -0.00075 2.17847 A6 2.01455 0.00036 0.00253 -0.00167 0.00079 2.01534 A7 1.92146 -0.00019 -0.00448 0.00362 -0.00086 1.92060 A8 1.91824 0.00011 0.00107 -0.00046 0.00061 1.91886 A9 1.94142 0.00038 0.00390 -0.00293 0.00097 1.94239 A10 1.87954 0.00011 0.00000 0.00011 0.00011 1.87965 A11 1.89173 -0.00016 -0.00074 0.00023 -0.00052 1.89122 A12 1.91021 -0.00026 0.00010 -0.00047 -0.00037 1.90984 A13 1.91020 -0.00027 0.00011 -0.00043 -0.00031 1.90989 A14 1.89173 -0.00015 -0.00075 0.00025 -0.00050 1.89122 A15 1.94142 0.00045 0.00393 -0.00291 0.00102 1.94244 A16 1.87955 0.00011 -0.00001 0.00007 0.00006 1.87961 A17 1.91824 0.00009 0.00107 -0.00045 0.00063 1.91887 A18 1.92146 -0.00025 -0.00449 0.00355 -0.00094 1.92051 A19 2.01447 0.00038 0.00258 -0.00148 0.00103 2.01550 A20 2.17920 -0.00028 -0.00135 0.00078 -0.00063 2.17856 A21 2.08935 -0.00010 -0.00121 0.00105 -0.00023 2.08912 A22 2.12596 0.00000 -0.00073 0.00088 0.00013 2.12609 A23 2.12727 -0.00004 -0.00151 0.00124 -0.00029 2.12697 A24 2.02983 0.00005 0.00219 -0.00190 0.00027 2.03010 D1 -3.14053 0.00014 0.00122 -0.02249 -0.02126 3.12140 D2 0.01271 0.00036 0.01017 -0.01007 0.00010 0.01281 D3 0.01014 -0.00047 -0.01406 -0.03078 -0.04483 -0.03469 D4 -3.11981 -0.00024 -0.00511 -0.01836 -0.02347 3.13990 D5 -2.21558 -0.00008 0.01856 -0.01328 0.00527 -2.21032 D6 -0.14803 0.00000 0.01648 -0.01122 0.00526 -0.14278 D7 1.97032 -0.00001 0.01993 -0.01407 0.00585 1.97617 D8 0.93720 0.00014 0.02718 -0.00136 0.02583 0.96303 D9 3.00475 0.00022 0.02510 0.00070 0.02582 3.03057 D10 -1.16008 0.00021 0.02856 -0.00214 0.02641 -1.13366 D11 1.01860 -0.00021 -0.00405 0.00294 -0.00110 1.01750 D12 -1.02677 -0.00011 -0.00367 0.00295 -0.00072 -1.02749 D13 -3.14155 0.00001 -0.00004 0.00019 0.00014 -3.14141 D14 -1.09618 -0.00011 -0.00042 0.00012 -0.00030 -1.09648 D15 -3.14155 -0.00001 -0.00005 0.00013 0.00008 -3.14147 D16 1.02686 0.00012 0.00358 -0.00263 0.00094 1.02780 D17 -3.14155 0.00000 -0.00006 0.00012 0.00006 -3.14149 D18 1.09626 0.00010 0.00032 0.00013 0.00044 1.09671 D19 -1.01851 0.00022 0.00394 -0.00263 0.00131 -1.01720 D20 1.15581 -0.00014 -0.02598 0.01777 -0.00821 1.14761 D21 -1.96576 -0.00008 -0.02277 -0.00249 -0.02525 -1.99101 D22 -3.00903 -0.00012 -0.02250 0.01501 -0.00750 -3.01652 D23 0.15259 -0.00006 -0.01929 -0.00525 -0.02454 0.12804 D24 -0.94146 -0.00007 -0.02461 0.01699 -0.00761 -0.94907 D25 2.22015 -0.00001 -0.02140 -0.00327 -0.02466 2.19549 D26 -0.02412 0.00013 0.00122 -0.00272 -0.00150 -0.02562 D27 3.13496 -0.00059 -0.00809 -0.01879 -0.02688 3.10809 D28 3.13829 0.00019 0.00454 -0.02377 -0.01923 3.11906 D29 0.01419 -0.00053 -0.00477 -0.03984 -0.04461 -0.03042 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.045108 0.001800 NO RMS Displacement 0.012182 0.001200 NO Predicted change in Energy=-5.030258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889845 -0.257311 0.024729 2 1 0 -2.527660 0.236810 0.907651 3 1 0 -3.873154 0.018534 -0.305423 4 6 0 -2.160931 -1.140313 -0.624778 5 1 0 -2.565102 -1.628770 -1.495303 6 6 0 -0.773456 -1.574934 -0.222520 7 1 0 -0.090101 -1.457977 -1.057912 8 1 0 -0.411600 -0.952796 0.589063 9 6 0 -0.754893 -3.063271 0.219859 10 1 0 -1.116640 -3.685458 -0.591729 11 1 0 -1.438338 -3.180258 1.055172 12 6 0 0.632502 -3.497890 0.622381 13 1 0 1.031333 -3.019253 1.500789 14 6 0 1.355368 -4.392553 -0.017899 15 1 0 0.983311 -4.905713 -0.885727 16 1 0 2.351116 -4.644605 0.293467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074655 0.000000 3 H 1.073307 1.824704 0.000000 4 C 1.316384 2.092676 2.092038 0.000000 5 H 2.072885 3.042363 2.416698 1.076920 0.000000 6 C 2.505267 2.763500 3.486279 1.508574 2.198378 7 H 3.232998 3.560539 4.130112 2.139358 2.519149 8 H 2.635122 2.448340 3.704854 2.137459 3.072310 9 C 3.531218 3.808712 4.415540 2.527473 2.876878 10 H 3.908512 4.429820 4.626003 2.751255 2.672911 11 H 3.422324 3.589532 4.244034 2.739662 3.190867 12 C 4.823429 4.900611 5.790251 3.862233 4.266481 13 H 5.018238 4.860061 6.045209 4.270715 4.883068 14 C 5.926539 6.112736 6.846737 4.828014 5.019093 15 H 6.118652 6.479865 6.940477 4.912493 4.868384 16 H 6.840192 6.928772 7.800325 5.786346 6.038555 6 7 8 9 10 6 C 0.000000 7 H 1.085603 0.000000 8 H 1.084740 1.752454 0.000000 9 C 1.552801 2.156761 2.169854 0.000000 10 H 2.169886 2.496554 3.059215 1.084736 0.000000 11 H 2.156764 3.041237 2.496605 1.085601 1.752427 12 C 2.527516 2.739851 2.751139 1.508570 2.137461 13 H 2.883247 3.200336 2.680214 2.198482 3.071848 14 C 3.537334 3.432600 3.914397 2.505338 2.634404 15 H 3.823632 3.615071 4.443684 2.763741 2.446476 16 H 4.410450 4.235606 4.620544 3.486162 3.705248 11 12 13 14 15 11 H 0.000000 12 C 2.139293 0.000000 13 H 2.514711 1.076922 0.000000 14 C 3.228921 1.316402 2.073008 0.000000 15 H 3.550868 2.092706 3.042449 1.074656 0.000000 16 H 4.133336 2.092073 2.416862 1.073309 1.824709 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 2.949842 -0.224603 0.148393 2 1 0 2.960202 -1.299208 0.147559 3 1 0 3.872258 0.259926 0.406015 4 6 0 1.869535 0.459222 -0.164952 5 1 0 1.892130 1.535483 -0.134796 6 6 0 0.541764 -0.151582 -0.538768 7 1 0 0.202818 0.248171 -1.489477 8 1 0 0.647027 -1.225325 -0.651273 9 6 0 -0.540132 0.151793 0.532985 10 1 0 -0.645507 1.225525 0.645448 11 1 0 -0.201136 -0.247850 1.483720 12 6 0 -1.867866 -0.459201 0.159365 13 1 0 -1.894100 -1.535670 0.142392 14 6 0 -2.952693 0.224387 -0.138579 15 1 0 -2.970436 1.298582 -0.112584 16 1 0 -3.865960 -0.259727 -0.427663 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7981157 1.3671898 1.3505155 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 213.1634636429 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012790 0.000147 -0.000168 Ang= 1.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722466. 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) = -231.692453127 A.U. after 10 cycles NFock= 10 Conv=0.17D-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 0.000705089 0.000634343 -0.000807060 2 1 0.000236135 0.000451596 -0.000330956 3 1 -0.000505488 -0.000846650 0.000653205 4 6 -0.000769729 -0.000775356 0.000644083 5 1 0.000358627 0.000898070 -0.000691352 6 6 -0.000126258 -0.000172839 0.000464756 7 1 -0.000189105 0.000042459 0.000018910 8 1 0.000057022 -0.000082906 0.000056950 9 6 -0.000074623 -0.000493361 0.000125426 10 1 -0.000054823 0.000103525 -0.000120578 11 1 0.000055172 0.000085185 -0.000047421 12 6 -0.000389695 -0.001527024 0.001058501 13 1 0.000637646 0.000984649 -0.000820157 14 6 0.000225111 0.001128455 -0.000549592 15 1 0.000204535 0.000399157 -0.000331211 16 1 -0.000369615 -0.000829302 0.000676495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527024 RMS 0.000574297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183029 RMS 0.000306120 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= 4.86D-05 DEPred=-5.03D-05 R=-9.66D-01 Trust test=-9.66D-01 RLast= 1.01D-01 DXMaxT set to 2.52D-01 ITU= -1 1 -1 1 1 0 0 -1 -1 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00090 0.00237 0.00237 0.00251 0.02092 Eigenvalues --- 0.02927 0.03353 0.04115 0.04338 0.04994 Eigenvalues --- 0.05161 0.05370 0.05378 0.08808 0.08974 Eigenvalues --- 0.12493 0.12624 0.14808 0.15997 0.16000 Eigenvalues --- 0.16000 0.16081 0.17128 0.21482 0.21604 Eigenvalues --- 0.21997 0.22016 0.27792 0.28513 0.28519 Eigenvalues --- 0.29036 0.36694 0.37106 0.37214 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37239 Eigenvalues --- 0.37430 0.66623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.27092088D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.12986 0.39577 0.07211 0.48415 -0.08188 Iteration 1 RMS(Cart)= 0.01159273 RMS(Int)= 0.00011645 Iteration 2 RMS(Cart)= 0.00012766 RMS(Int)= 0.00001853 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00002 -0.00030 0.00027 -0.00002 2.03078 R2 2.02826 0.00004 0.00016 -0.00003 0.00013 2.02839 R3 2.48761 -0.00032 -0.00003 -0.00025 -0.00028 2.48733 R4 2.03508 0.00002 -0.00009 0.00009 0.00000 2.03508 R5 2.85079 0.00022 0.00044 0.00034 0.00078 2.85157 R6 2.05149 -0.00013 0.00044 -0.00049 -0.00005 2.05145 R7 2.04986 0.00001 0.00021 -0.00014 0.00007 2.04993 R8 2.93437 0.00014 -0.00216 0.00191 -0.00025 2.93411 R9 2.04985 0.00005 0.00022 -0.00014 0.00008 2.04993 R10 2.05149 -0.00008 0.00045 -0.00048 -0.00004 2.05145 R11 2.85078 0.00025 0.00044 0.00034 0.00078 2.85157 R12 2.03509 0.00000 -0.00009 0.00009 0.00000 2.03509 R13 2.48764 -0.00034 0.00002 -0.00046 -0.00044 2.48720 R14 2.03081 0.00001 -0.00030 0.00027 -0.00003 2.03078 R15 2.02826 0.00005 0.00016 -0.00003 0.00013 2.02839 A1 2.03009 -0.00001 0.00074 -0.00060 0.00019 2.03028 A2 2.12607 -0.00001 -0.00018 0.00024 0.00010 2.12617 A3 2.12694 0.00002 -0.00064 0.00037 -0.00022 2.12672 A4 2.08894 -0.00002 -0.00028 0.00006 -0.00020 2.08875 A5 2.17847 -0.00013 -0.00002 -0.00042 -0.00041 2.17806 A6 2.01534 0.00016 0.00060 0.00010 0.00073 2.01607 A7 1.92060 -0.00024 -0.00241 0.00143 -0.00098 1.91962 A8 1.91886 0.00001 -0.00014 0.00057 0.00044 1.91929 A9 1.94239 0.00035 0.00202 -0.00104 0.00098 1.94337 A10 1.87965 0.00007 -0.00026 0.00030 0.00004 1.87969 A11 1.89122 -0.00006 0.00033 -0.00065 -0.00032 1.89090 A12 1.90984 -0.00015 0.00039 -0.00060 -0.00021 1.90964 A13 1.90989 -0.00011 0.00035 -0.00062 -0.00027 1.90962 A14 1.89122 -0.00006 0.00032 -0.00064 -0.00032 1.89090 A15 1.94244 0.00003 0.00200 -0.00116 0.00083 1.94328 A16 1.87961 0.00005 -0.00022 0.00030 0.00007 1.87969 A17 1.91887 0.00008 -0.00015 0.00056 0.00042 1.91929 A18 1.92051 0.00001 -0.00235 0.00159 -0.00076 1.91975 A19 2.01550 0.00013 0.00042 0.00023 0.00068 2.01618 A20 2.17856 -0.00007 -0.00011 -0.00035 -0.00044 2.17812 A21 2.08912 -0.00006 -0.00045 0.00014 -0.00028 2.08884 A22 2.12609 -0.00001 -0.00019 0.00020 0.00007 2.12617 A23 2.12697 0.00001 -0.00067 0.00035 -0.00025 2.12673 A24 2.03010 0.00000 0.00071 -0.00058 0.00020 2.03029 D1 3.12140 0.00067 0.02009 -0.00026 0.01983 3.14123 D2 0.01281 0.00037 0.00530 0.00977 0.01507 0.02787 D3 -0.03469 0.00117 0.02909 0.00084 0.02993 -0.00476 D4 3.13990 0.00087 0.01430 0.01087 0.02517 -3.11811 D5 -2.21032 0.00022 0.02028 -0.00411 0.01617 -2.19414 D6 -0.14278 0.00016 0.01841 -0.00251 0.01590 -0.12688 D7 1.97617 0.00022 0.02016 -0.00357 0.01659 1.99276 D8 0.96303 -0.00007 0.00605 0.00555 0.01160 0.97464 D9 3.03057 -0.00012 0.00418 0.00714 0.01133 3.04190 D10 -1.13366 -0.00007 0.00593 0.00609 0.01202 -1.12165 D11 1.01750 -0.00012 -0.00153 0.00034 -0.00119 1.01631 D12 -1.02749 -0.00008 -0.00163 0.00069 -0.00094 -1.02843 D13 -3.14141 -0.00007 -0.00016 -0.00014 -0.00030 3.14148 D14 -1.09648 -0.00001 -0.00001 -0.00037 -0.00038 -1.09686 D15 -3.14147 0.00003 -0.00011 -0.00002 -0.00013 3.14158 D16 1.02780 0.00004 0.00136 -0.00085 0.00051 1.02831 D17 -3.14149 0.00002 -0.00010 -0.00003 -0.00013 3.14157 D18 1.09671 0.00006 -0.00020 0.00032 0.00012 1.09682 D19 -1.01720 0.00007 0.00126 -0.00051 0.00076 -1.01645 D20 1.14761 -0.00022 -0.02042 0.00385 -0.01656 1.13104 D21 -1.99101 0.00018 -0.00494 -0.00465 -0.00959 -2.00060 D22 -3.01652 -0.00029 -0.01875 0.00268 -0.01607 -3.03259 D23 0.12804 0.00012 -0.00327 -0.00583 -0.00909 0.11895 D24 -0.94907 -0.00017 -0.02054 0.00435 -0.01619 -0.96526 D25 2.19549 0.00023 -0.00506 -0.00415 -0.00922 2.18628 D26 -0.02562 0.00027 0.00529 0.00850 0.01379 -0.01183 D27 3.10809 0.00077 0.01926 0.00430 0.02356 3.13165 D28 3.11906 0.00069 0.02137 -0.00034 0.02103 3.14009 D29 -0.03042 0.00118 0.03534 -0.00454 0.03081 0.00039 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.044932 0.001800 NO RMS Displacement 0.011587 0.001200 NO Predicted change in Energy=-8.928371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889584 -0.250980 0.021439 2 1 0 -2.519424 0.260587 0.891001 3 1 0 -3.881926 0.006936 -0.296167 4 6 0 -2.163887 -1.141259 -0.621403 5 1 0 -2.569457 -1.633625 -1.489070 6 6 0 -0.776006 -1.574567 -0.217590 7 1 0 -0.091482 -1.450887 -1.051023 8 1 0 -0.417485 -0.955978 0.598226 9 6 0 -0.753134 -3.065181 0.216366 10 1 0 -1.111683 -3.683751 -0.599451 11 1 0 -1.437654 -3.188861 1.049808 12 6 0 0.634826 -3.498396 0.620002 13 1 0 1.037007 -3.012559 1.492912 14 6 0 1.357204 -4.394726 -0.018018 15 1 0 0.989499 -4.901305 -0.891532 16 1 0 2.345097 -4.661206 0.306317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074643 0.000000 3 H 1.073377 1.824861 0.000000 4 C 1.316236 2.092593 2.091839 0.000000 5 H 2.072637 3.042249 2.415995 1.076920 0.000000 6 C 2.505240 2.763380 3.486268 1.508985 2.199231 7 H 3.227898 3.549014 4.130681 2.138997 2.523022 8 H 2.634574 2.446201 3.705334 2.138164 3.073597 9 C 3.538663 3.825656 4.414740 2.528548 2.873482 10 H 3.915399 4.445333 4.624651 2.751705 2.668248 11 H 3.434645 3.618582 4.242550 2.740992 3.185222 12 C 4.829643 4.914539 5.790317 3.863933 4.265324 13 H 5.020923 4.870728 6.042686 4.268233 4.878552 14 C 5.933582 6.125888 6.848393 4.831894 5.020592 15 H 6.124240 6.491155 6.940899 4.914749 4.868363 16 H 6.850776 6.944744 7.805790 5.794966 6.045041 6 7 8 9 10 6 C 0.000000 7 H 1.085578 0.000000 8 H 1.084779 1.752494 0.000000 9 C 1.552666 2.156387 2.169611 0.000000 10 H 2.169598 2.496079 3.058935 1.084779 0.000000 11 H 2.156391 3.040761 2.496085 1.085582 1.752492 12 C 2.528463 2.740829 2.751676 1.508983 2.138157 13 H 2.877613 3.191224 2.673113 2.199305 3.073329 14 C 3.541710 3.439765 3.918452 2.505225 2.634189 15 H 3.826015 3.619302 4.445738 2.763252 2.445959 16 H 4.420759 4.252698 4.630959 3.486320 3.704749 11 12 13 14 15 11 H 0.000000 12 C 2.139093 0.000000 13 H 2.520193 1.076921 0.000000 14 C 3.225770 1.316171 2.072636 0.000000 15 H 3.548568 2.092530 3.042234 1.074642 0.000000 16 H 4.126716 2.091782 2.416018 1.073377 1.824866 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 2.954357 -0.220391 0.148154 2 1 0 2.972765 -1.294876 0.146940 3 1 0 3.869458 0.271080 0.418679 4 6 0 1.870472 0.455504 -0.169398 5 1 0 1.890565 1.532158 -0.156386 6 6 0 0.543589 -0.165444 -0.531116 7 1 0 0.208315 0.209679 -1.493070 8 1 0 0.649000 -1.241792 -0.615424 9 6 0 -0.542666 0.165366 0.527838 10 1 0 -0.648045 1.241717 0.612152 11 1 0 -0.207395 -0.209765 1.489794 12 6 0 -1.869528 -0.455508 0.165918 13 1 0 -1.892157 -1.532182 0.161576 14 6 0 -2.955633 0.220462 -0.143513 15 1 0 -2.972010 1.294966 -0.148811 16 1 0 -3.874046 -0.270915 -0.402749 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8757334 1.3646836 1.3475851 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 213.1091702724 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.010166 0.000119 -0.000146 Ang= 1.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722412. 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) = -231.692528791 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 0.000145981 0.000098265 -0.000256453 2 1 -0.000066540 -0.000092580 0.000086561 3 1 0.000052636 0.000134182 -0.000059050 4 6 -0.000323585 -0.000554092 0.000605876 5 1 0.000065942 0.000111621 -0.000105870 6 6 0.000122905 0.000465957 -0.000343564 7 1 0.000020816 -0.000027141 0.000022972 8 1 -0.000014199 -0.000024017 0.000013892 9 6 0.000075414 0.000150144 -0.000179604 10 1 0.000025112 0.000030373 -0.000019771 11 1 0.000092579 -0.000028875 0.000020237 12 6 -0.000383283 -0.000632775 0.000467483 13 1 0.000077671 0.000161183 -0.000131143 14 6 0.000101016 0.000266887 -0.000105842 15 1 -0.000030214 -0.000102425 0.000068468 16 1 0.000037747 0.000043292 -0.000084191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632775 RMS 0.000219263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243781 RMS 0.000080617 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -7.57D-05 DEPred=-8.93D-05 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 4.2426D-01 2.4276D-01 Trust test= 8.47D-01 RLast= 8.09D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 -1 1 1 0 0 -1 -1 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00169 0.00237 0.00237 0.00747 0.02216 Eigenvalues --- 0.03109 0.03620 0.04172 0.04385 0.05087 Eigenvalues --- 0.05211 0.05356 0.05374 0.08779 0.09032 Eigenvalues --- 0.12552 0.12651 0.14745 0.15998 0.16000 Eigenvalues --- 0.16000 0.16026 0.17107 0.21500 0.22000 Eigenvalues --- 0.22101 0.22526 0.27255 0.28515 0.28519 Eigenvalues --- 0.29245 0.36697 0.36927 0.37165 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37235 0.37239 Eigenvalues --- 0.37496 0.65402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.73232535D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.08629 0.10609 0.38040 0.08217 0.34504 Iteration 1 RMS(Cart)= 0.00636087 RMS(Int)= 0.00003259 Iteration 2 RMS(Cart)= 0.00003501 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00000 -0.00017 0.00021 0.00004 2.03082 R2 2.02839 0.00000 -0.00004 0.00014 0.00011 2.02849 R3 2.48733 -0.00009 0.00020 -0.00051 -0.00031 2.48702 R4 2.03508 0.00001 -0.00002 0.00003 0.00002 2.03510 R5 2.85157 -0.00004 -0.00048 0.00116 0.00068 2.85225 R6 2.05145 -0.00001 0.00050 -0.00070 -0.00020 2.05125 R7 2.04993 -0.00001 0.00011 -0.00010 0.00001 2.04995 R8 2.93411 0.00012 -0.00183 0.00234 0.00050 2.93461 R9 2.04993 -0.00001 0.00011 -0.00010 0.00001 2.04995 R10 2.05145 -0.00004 0.00050 -0.00071 -0.00021 2.05124 R11 2.85157 -0.00005 -0.00047 0.00115 0.00068 2.85224 R12 2.03509 0.00000 -0.00002 0.00003 0.00001 2.03509 R13 2.48720 -0.00002 0.00041 -0.00086 -0.00045 2.48675 R14 2.03078 0.00000 -0.00016 0.00020 0.00004 2.03082 R15 2.02839 0.00000 -0.00004 0.00014 0.00010 2.02849 A1 2.03028 -0.00004 -0.00003 0.00002 0.00004 2.03032 A2 2.12617 0.00000 0.00013 -0.00017 0.00001 2.12618 A3 2.12672 0.00004 -0.00027 0.00017 -0.00004 2.12668 A4 2.08875 -0.00001 0.00011 -0.00021 -0.00010 2.08864 A5 2.17806 0.00004 0.00063 -0.00104 -0.00041 2.17765 A6 2.01607 -0.00002 -0.00055 0.00129 0.00074 2.01680 A7 1.91962 0.00007 -0.00135 0.00129 -0.00007 1.91955 A8 1.91929 0.00003 -0.00085 0.00142 0.00058 1.91987 A9 1.94337 -0.00012 0.00109 -0.00090 0.00019 1.94356 A10 1.87969 -0.00001 -0.00043 0.00064 0.00022 1.87991 A11 1.89090 0.00001 0.00096 -0.00150 -0.00054 1.89036 A12 1.90964 0.00002 0.00055 -0.00095 -0.00040 1.90924 A13 1.90962 -0.00005 0.00057 -0.00094 -0.00037 1.90925 A14 1.89090 0.00000 0.00095 -0.00149 -0.00054 1.89036 A15 1.94328 0.00013 0.00120 -0.00086 0.00034 1.94362 A16 1.87969 0.00004 -0.00042 0.00065 0.00023 1.87992 A17 1.91929 -0.00002 -0.00084 0.00144 0.00060 1.91989 A18 1.91975 -0.00011 -0.00149 0.00120 -0.00029 1.91946 A19 2.01618 -0.00002 -0.00068 0.00128 0.00058 2.01676 A20 2.17812 0.00002 0.00056 -0.00108 -0.00054 2.17758 A21 2.08884 0.00000 0.00003 -0.00029 -0.00028 2.08856 A22 2.12617 0.00000 0.00015 -0.00021 0.00000 2.12616 A23 2.12673 0.00004 -0.00027 0.00015 -0.00006 2.12667 A24 2.03029 -0.00004 -0.00005 0.00005 0.00006 2.03035 D1 3.14123 -0.00001 0.00116 0.00085 0.00200 -3.13996 D2 0.02787 -0.00024 -0.01047 -0.00095 -0.01142 0.01646 D3 -0.00476 -0.00002 -0.00036 0.00516 0.00480 0.00004 D4 -3.11811 -0.00024 -0.01199 0.00337 -0.00862 -3.12673 D5 -2.19414 0.00008 0.01469 -0.00193 0.01276 -2.18138 D6 -0.12688 0.00014 0.01284 0.00050 0.01334 -0.11354 D7 1.99276 0.00010 0.01369 -0.00033 0.01336 2.00612 D8 0.97464 -0.00013 0.00349 -0.00364 -0.00014 0.97449 D9 3.04190 -0.00008 0.00164 -0.00120 0.00043 3.04233 D10 -1.12165 -0.00012 0.00249 -0.00203 0.00045 -1.12120 D11 1.01631 0.00002 -0.00001 -0.00053 -0.00054 1.01577 D12 -1.02843 -0.00001 -0.00036 0.00005 -0.00031 -1.02875 D13 3.14148 0.00004 0.00012 0.00007 0.00019 -3.14151 D14 -1.09686 -0.00001 0.00036 -0.00059 -0.00022 -1.09708 D15 3.14158 -0.00003 0.00001 0.00000 0.00001 3.14159 D16 1.02831 0.00002 0.00049 0.00002 0.00051 1.02882 D17 3.14157 -0.00001 0.00002 0.00002 0.00004 -3.14158 D18 1.09682 -0.00003 -0.00033 0.00060 0.00027 1.09709 D19 -1.01645 0.00002 0.00015 0.00063 0.00077 -1.01567 D20 1.13104 -0.00012 -0.01219 -0.00397 -0.01615 1.11489 D21 -2.00060 0.00009 -0.00565 0.00543 -0.00022 -2.00081 D22 -3.03259 -0.00011 -0.01123 -0.00475 -0.01598 -3.04857 D23 0.11895 0.00010 -0.00470 0.00465 -0.00004 0.11891 D24 -0.96526 -0.00014 -0.01316 -0.00234 -0.01551 -0.98077 D25 2.18628 0.00007 -0.00663 0.00706 0.00043 2.18671 D26 -0.01183 -0.00022 -0.00490 -0.00877 -0.01366 -0.02550 D27 3.13165 -0.00019 -0.00223 -0.01042 -0.01264 3.11901 D28 3.14009 0.00000 0.00189 0.00099 0.00288 -3.14021 D29 0.00039 0.00003 0.00456 -0.00066 0.00390 0.00429 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.017701 0.001800 NO RMS Displacement 0.006359 0.001200 NO Predicted change in Energy=-1.515151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888707 -0.246645 0.018765 2 1 0 -2.519103 0.264381 0.888910 3 1 0 -3.878351 0.016303 -0.303293 4 6 0 -2.166741 -1.144187 -0.617812 5 1 0 -2.571000 -1.634316 -1.487364 6 6 0 -0.778509 -1.576735 -0.213044 7 1 0 -0.093084 -1.449913 -1.045127 8 1 0 -0.421703 -0.960486 0.605300 9 6 0 -0.753738 -3.068914 0.216354 10 1 0 -1.110526 -3.685173 -0.601988 11 1 0 -1.439160 -3.195735 1.048436 12 6 0 0.634440 -3.501509 0.621242 13 1 0 1.040994 -3.007030 1.487251 14 6 0 1.358539 -4.394839 -0.018541 15 1 0 0.987867 -4.908020 -0.886960 16 1 0 2.350691 -4.652942 0.299689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074666 0.000000 3 H 1.073433 1.824951 0.000000 4 C 1.316072 2.092470 2.091714 0.000000 5 H 2.072437 3.042108 2.415727 1.076928 0.000000 6 C 2.505157 2.762911 3.486393 1.509345 2.200053 7 H 3.224163 3.544696 4.126542 2.139186 2.523815 8 H 2.634331 2.445367 3.705141 2.138902 3.074535 9 C 3.544339 3.831410 4.421742 2.529226 2.874573 10 H 3.920554 4.450376 4.631522 2.751809 2.668874 11 H 3.443623 3.628241 4.253706 2.741278 3.185808 12 C 4.834220 4.919188 5.796123 3.865079 4.267022 13 H 5.021825 4.871800 6.045374 4.265095 4.876390 14 C 5.937003 6.129266 6.853048 4.832542 5.021872 15 H 6.129974 6.496636 6.947640 4.918377 4.872695 16 H 6.851691 6.945656 7.808098 5.793130 6.043898 6 7 8 9 10 6 C 0.000000 7 H 1.085473 0.000000 8 H 1.084785 1.752552 0.000000 9 C 1.552931 2.156145 2.169560 0.000000 10 H 2.169569 2.495586 3.058748 1.084785 0.000000 11 H 2.156143 3.040201 2.495581 1.085471 1.752556 12 C 2.529271 2.741372 2.751815 1.509341 2.138909 13 H 2.871818 3.181774 2.665645 2.200016 3.074710 14 C 3.542106 3.440012 3.918318 2.504988 2.634448 15 H 3.830366 3.626566 4.449354 2.762752 2.445366 16 H 4.417900 4.247348 4.627505 3.486197 3.705350 11 12 13 14 15 11 H 0.000000 12 C 2.139114 0.000000 13 H 2.525734 1.076925 0.000000 14 C 3.225431 1.315933 2.072259 0.000000 15 H 3.545157 2.092333 3.041950 1.074664 0.000000 16 H 4.128807 2.091581 2.415499 1.073431 1.824962 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 2.957299 -0.218291 0.145485 2 1 0 2.975928 -1.292735 0.156982 3 1 0 3.874167 0.276561 0.403809 4 6 0 1.870427 0.453561 -0.169746 5 1 0 1.891039 1.530290 -0.171605 6 6 0 0.543949 -0.172861 -0.524954 7 1 0 0.210183 0.188765 -1.492466 8 1 0 0.649017 -1.250355 -0.593692 9 6 0 -0.544639 0.172961 0.527177 10 1 0 -0.649728 1.250453 0.595912 11 1 0 -0.210874 -0.188666 1.494686 12 6 0 -1.871122 -0.453516 0.172097 13 1 0 -1.890065 -1.530267 0.168129 14 6 0 -2.956332 0.218167 -0.148590 15 1 0 -2.975835 1.292619 -0.157260 16 1 0 -3.871317 -0.276788 -0.413306 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9113905 1.3634286 1.3460933 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 213.0779603235 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005527 0.000058 -0.000068 Ang= 0.63 deg. Keep R1 ints in memory in canonical form, NReq=4722356. 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) = -231.692531092 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205847 -0.000102666 0.000133290 2 1 -0.000026799 0.000018060 -0.000027416 3 1 0.000054837 0.000067244 0.000012358 4 6 0.000450344 0.000218162 -0.000058468 5 1 0.000034390 -0.000138075 0.000084255 6 6 -0.000051052 -0.000196592 -0.000073921 7 1 0.000006182 0.000073109 -0.000080123 8 1 -0.000092608 0.000040739 -0.000035799 9 6 -0.000074329 -0.000156409 0.000392395 10 1 0.000086909 -0.000046464 0.000041676 11 1 -0.000075207 -0.000041027 0.000051570 12 6 -0.000104902 0.000732526 -0.000546606 13 1 -0.000163873 -0.000085692 0.000119830 14 6 0.000182416 -0.000278742 -0.000022656 15 1 0.000069172 0.000047278 -0.000034592 16 1 -0.000089632 -0.000151451 0.000044207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732526 RMS 0.000187324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355402 RMS 0.000103978 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -2.30D-06 DEPred=-1.52D-05 R= 1.52D-01 Trust test= 1.52D-01 RLast= 4.34D-02 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 -1 1 1 0 0 -1 -1 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00157 0.00237 0.00237 0.02220 0.02413 Eigenvalues --- 0.03206 0.03509 0.04212 0.04439 0.05173 Eigenvalues --- 0.05202 0.05326 0.05375 0.08862 0.09043 Eigenvalues --- 0.12522 0.12677 0.15012 0.15998 0.15999 Eigenvalues --- 0.16000 0.16038 0.17005 0.21658 0.22001 Eigenvalues --- 0.22190 0.22407 0.27083 0.28509 0.28519 Eigenvalues --- 0.30564 0.36701 0.37058 0.37203 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37236 0.37245 Eigenvalues --- 0.37497 0.66323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.06742861D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52187 0.36756 0.03208 0.06681 0.01168 Iteration 1 RMS(Cart)= 0.00243030 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00002 -0.00002 0.00000 -0.00002 2.03080 R2 2.02849 -0.00004 -0.00008 -0.00002 -0.00010 2.02840 R3 2.48702 0.00014 0.00020 -0.00019 0.00002 2.48703 R4 2.03510 -0.00002 -0.00001 0.00002 0.00001 2.03511 R5 2.85225 -0.00030 -0.00048 -0.00029 -0.00078 2.85147 R6 2.05125 0.00007 0.00011 0.00005 0.00016 2.05141 R7 2.04995 -0.00003 -0.00002 0.00000 -0.00002 2.04993 R8 2.93461 -0.00001 -0.00022 0.00001 -0.00021 2.93440 R9 2.04995 -0.00003 -0.00002 0.00000 -0.00002 2.04992 R10 2.05124 0.00009 0.00012 0.00005 0.00017 2.05141 R11 2.85224 -0.00029 -0.00048 -0.00028 -0.00076 2.85148 R12 2.03509 0.00000 0.00000 0.00002 0.00002 2.03511 R13 2.48675 0.00036 0.00031 0.00015 0.00046 2.48722 R14 2.03082 -0.00002 -0.00002 0.00000 -0.00002 2.03080 R15 2.02849 -0.00003 -0.00007 -0.00002 -0.00009 2.02840 A1 2.03032 -0.00005 -0.00006 -0.00032 -0.00037 2.02996 A2 2.12618 0.00001 -0.00003 0.00005 0.00003 2.12621 A3 2.12668 0.00005 0.00006 0.00027 0.00033 2.12701 A4 2.08864 0.00003 0.00010 -0.00003 0.00008 2.08873 A5 2.17765 0.00013 0.00029 0.00037 0.00068 2.17833 A6 2.01680 -0.00016 -0.00049 -0.00033 -0.00081 2.01600 A7 1.91955 -0.00003 0.00018 -0.00043 -0.00025 1.91931 A8 1.91987 -0.00006 -0.00037 -0.00017 -0.00054 1.91933 A9 1.94356 -0.00003 -0.00025 0.00016 -0.00009 1.94348 A10 1.87991 0.00000 -0.00012 0.00014 0.00003 1.87994 A11 1.89036 0.00007 0.00033 0.00029 0.00062 1.89098 A12 1.90924 0.00005 0.00024 0.00001 0.00025 1.90949 A13 1.90925 0.00009 0.00023 0.00000 0.00023 1.90949 A14 1.89036 0.00008 0.00033 0.00029 0.00062 1.89098 A15 1.94362 -0.00017 -0.00031 0.00017 -0.00014 1.94348 A16 1.87992 -0.00003 -0.00013 0.00014 0.00002 1.87993 A17 1.91989 -0.00004 -0.00038 -0.00018 -0.00056 1.91933 A18 1.91946 0.00007 0.00027 -0.00041 -0.00014 1.91931 A19 2.01676 -0.00018 -0.00043 -0.00036 -0.00078 2.01598 A20 2.17758 0.00015 0.00035 0.00039 0.00075 2.17834 A21 2.08856 0.00003 0.00018 -0.00001 0.00017 2.08873 A22 2.12616 0.00001 -0.00002 0.00007 0.00005 2.12622 A23 2.12667 0.00005 0.00006 0.00028 0.00035 2.12702 A24 2.03035 -0.00007 -0.00007 -0.00035 -0.00041 2.02994 D1 -3.13996 -0.00003 -0.00091 -0.00038 -0.00130 -3.14125 D2 0.01646 0.00006 0.00425 -0.00167 0.00258 0.01904 D3 0.00004 -0.00010 -0.00241 -0.00093 -0.00334 -0.00330 D4 -3.12673 -0.00001 0.00275 -0.00222 0.00053 -3.12620 D5 -2.18138 -0.00001 -0.00799 0.00445 -0.00354 -2.18492 D6 -0.11354 -0.00007 -0.00825 0.00426 -0.00399 -0.11753 D7 2.00612 -0.00006 -0.00836 0.00427 -0.00410 2.00202 D8 0.97449 0.00008 -0.00302 0.00321 0.00019 0.97468 D9 3.04233 0.00002 -0.00329 0.00302 -0.00026 3.04207 D10 -1.12120 0.00002 -0.00340 0.00303 -0.00037 -1.12157 D11 1.01577 0.00007 0.00046 0.00008 0.00054 1.01631 D12 -1.02875 0.00001 0.00029 -0.00025 0.00004 -1.02870 D13 -3.14151 -0.00003 -0.00007 -0.00003 -0.00010 3.14157 D14 -1.09708 0.00008 0.00017 0.00032 0.00049 -1.09659 D15 3.14159 0.00002 0.00000 -0.00001 -0.00001 3.14159 D16 1.02882 -0.00002 -0.00036 0.00021 -0.00015 1.02868 D17 -3.14158 0.00001 -0.00001 -0.00001 -0.00003 3.14158 D18 1.09709 -0.00005 -0.00018 -0.00035 -0.00052 1.09657 D19 -1.01567 -0.00009 -0.00054 -0.00013 -0.00066 -1.01634 D20 1.11489 0.00014 0.00987 -0.00318 0.00670 1.12159 D21 -2.00081 -0.00007 0.00294 -0.00413 -0.00119 -2.00201 D22 -3.04857 0.00012 0.00970 -0.00318 0.00652 -3.04206 D23 0.11891 -0.00009 0.00276 -0.00414 -0.00137 0.11753 D24 -0.98077 0.00010 0.00948 -0.00337 0.00611 -0.97467 D25 2.18671 -0.00010 0.00254 -0.00433 -0.00179 2.18492 D26 -0.02550 0.00017 0.00561 0.00114 0.00675 -0.01874 D27 3.11901 0.00025 0.00515 0.00209 0.00724 3.12625 D28 -3.14021 -0.00004 -0.00158 0.00015 -0.00143 3.14154 D29 0.00429 0.00004 -0.00204 0.00110 -0.00094 0.00335 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.008758 0.001800 NO RMS Displacement 0.002430 0.001200 NO Predicted change in Energy=-4.234422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889370 -0.248190 0.019870 2 1 0 -2.520056 0.262867 0.890104 3 1 0 -3.879279 0.014256 -0.301616 4 6 0 -2.165951 -1.143358 -0.618415 5 1 0 -2.570386 -1.634515 -1.487313 6 6 0 -0.777822 -1.575795 -0.214707 7 1 0 -0.093239 -1.449466 -1.047671 8 1 0 -0.420532 -0.958552 0.602660 9 6 0 -0.753224 -3.067416 0.216237 10 1 0 -1.110524 -3.684656 -0.601128 11 1 0 -1.437802 -3.193742 1.049205 12 6 0 0.634913 -3.499863 0.619922 13 1 0 1.039345 -3.008709 1.488826 14 6 0 1.358384 -4.395090 -0.018420 15 1 0 0.989174 -4.905953 -0.888814 16 1 0 2.348279 -4.657577 0.303077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074653 0.000000 3 H 1.073382 1.824689 0.000000 4 C 1.316081 2.092483 2.091871 0.000000 5 H 2.072498 3.042154 2.416096 1.076934 0.000000 6 C 2.505234 2.763451 3.486380 1.508935 2.199151 7 H 3.225067 3.546335 4.127127 2.138714 2.522655 8 H 2.634278 2.445912 3.704997 2.138145 3.073563 9 C 3.542558 3.829696 4.420078 2.528723 2.873564 10 H 3.919086 4.448988 4.630083 2.751804 2.668259 11 H 3.441345 3.625566 4.251679 2.741392 3.185571 12 C 4.832599 4.917821 5.794497 3.864121 4.265432 13 H 5.021265 4.871448 6.044573 4.265433 4.876061 14 C 5.936469 6.128970 6.852419 4.832669 5.021321 15 H 6.128912 6.495840 6.946588 4.917830 4.871445 16 H 6.852435 6.946657 7.808594 5.794579 6.044640 6 7 8 9 10 6 C 0.000000 7 H 1.085560 0.000000 8 H 1.084774 1.752629 0.000000 9 C 1.552820 2.156572 2.169635 0.000000 10 H 2.169634 2.496066 3.058896 1.084774 0.000000 11 H 2.156571 3.040926 2.496060 1.085560 1.752629 12 C 2.528728 2.741386 2.751822 1.508939 2.138144 13 H 2.873562 3.185561 2.668272 2.199143 3.073556 14 C 3.542645 3.441405 3.919194 2.505329 2.634344 15 H 3.829706 3.625486 4.449016 2.763568 2.446029 16 H 4.420179 4.251764 4.630211 3.486470 3.705060 11 12 13 14 15 11 H 0.000000 12 C 2.138724 0.000000 13 H 2.522649 1.076935 0.000000 14 C 3.225170 1.316178 2.072590 0.000000 15 H 3.546519 2.092576 3.042239 1.074654 0.000000 16 H 4.127218 2.091964 2.416210 1.073383 1.824681 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 2.956502 -0.218742 0.146612 2 1 0 2.975349 -1.293201 0.154490 3 1 0 3.873203 0.275053 0.407328 4 6 0 1.870334 0.453977 -0.169235 5 1 0 1.890309 1.530722 -0.166213 6 6 0 0.544039 -0.170332 -0.527094 7 1 0 0.210464 0.195981 -1.493005 8 1 0 0.649518 -1.247427 -0.601089 9 6 0 -0.544009 0.170300 0.527122 10 1 0 -0.649479 1.247394 0.601123 11 1 0 -0.210436 -0.196021 1.493031 12 6 0 -1.870315 -0.453989 0.169251 13 1 0 -1.890290 -1.530735 0.166236 14 6 0 -2.956556 0.218785 -0.146628 15 1 0 -2.975331 1.293245 -0.154768 16 1 0 -3.873277 -0.274996 -0.407307 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9095250 1.3636999 1.3464513 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 213.0907742107 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001861 -0.000012 -0.000003 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=4722356. 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) = -231.692535270 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 -0.000043694 0.000077017 0.000035968 2 1 -0.000004004 -0.000001409 0.000004758 3 1 -0.000000308 -0.000008609 0.000006262 4 6 0.000057152 -0.000066333 -0.000024231 5 1 0.000010424 -0.000004969 -0.000003728 6 6 -0.000009394 0.000040101 -0.000018460 7 1 0.000005644 -0.000008552 0.000001598 8 1 -0.000007801 -0.000002852 -0.000005671 9 6 0.000015654 -0.000040064 0.000009084 10 1 0.000007179 0.000003271 0.000005823 11 1 -0.000003570 0.000007361 -0.000000620 12 6 0.000007585 -0.000020548 -0.000031697 13 1 -0.000009202 -0.000004458 0.000006095 14 6 -0.000018536 0.000022931 0.000011666 15 1 -0.000005643 -0.000005770 0.000005918 16 1 -0.000001485 0.000012883 -0.000002764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077017 RMS 0.000022794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094748 RMS 0.000014717 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -4.18D-06 DEPred=-4.23D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 4.2426D-01 5.2356D-02 Trust test= 9.87D-01 RLast= 1.75D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 -1 1 -1 1 1 0 0 -1 -1 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.02258 0.02410 Eigenvalues --- 0.03318 0.03633 0.04275 0.04476 0.05232 Eigenvalues --- 0.05249 0.05271 0.05374 0.08753 0.09048 Eigenvalues --- 0.12585 0.12678 0.14952 0.15999 0.16000 Eigenvalues --- 0.16003 0.16022 0.16890 0.21669 0.22002 Eigenvalues --- 0.22326 0.22398 0.26519 0.28519 0.28531 Eigenvalues --- 0.31079 0.36691 0.37017 0.37190 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37236 0.37240 Eigenvalues --- 0.37494 0.66145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.96720897D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85826 0.06780 0.04341 0.00985 0.02068 Iteration 1 RMS(Cart)= 0.00043387 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48703 0.00009 0.00004 0.00021 0.00025 2.48728 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85147 -0.00002 0.00001 -0.00010 -0.00009 2.85139 R6 2.05141 0.00000 -0.00001 0.00000 -0.00001 2.05141 R7 2.04993 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R8 2.93440 0.00002 0.00000 0.00012 0.00012 2.93452 R9 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R10 2.05141 0.00000 -0.00001 0.00000 -0.00001 2.05141 R11 2.85148 -0.00003 0.00001 -0.00011 -0.00010 2.85138 R12 2.03511 0.00000 0.00000 0.00000 -0.00001 2.03511 R13 2.48722 -0.00004 -0.00001 -0.00015 -0.00016 2.48706 R14 2.03080 0.00000 0.00000 -0.00001 0.00000 2.03080 R15 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 A1 2.02996 0.00000 0.00004 -0.00003 0.00001 2.02997 A2 2.12621 0.00000 -0.00001 0.00003 0.00002 2.12623 A3 2.12701 0.00000 -0.00003 0.00000 -0.00003 2.12699 A4 2.08873 0.00001 0.00001 0.00005 0.00006 2.08878 A5 2.17833 0.00001 -0.00004 0.00004 0.00001 2.17833 A6 2.01600 -0.00002 0.00002 -0.00009 -0.00007 2.01593 A7 1.91931 0.00001 0.00009 0.00004 0.00013 1.91943 A8 1.91933 0.00000 0.00001 -0.00003 -0.00003 1.91931 A9 1.94348 -0.00001 -0.00005 -0.00003 -0.00009 1.94339 A10 1.87994 0.00000 -0.00002 0.00007 0.00004 1.87998 A11 1.89098 0.00000 -0.00003 -0.00002 -0.00005 1.89093 A12 1.90949 0.00001 0.00001 -0.00001 -0.00001 1.90948 A13 1.90949 0.00001 0.00001 -0.00001 0.00000 1.90948 A14 1.89098 0.00000 -0.00003 -0.00002 -0.00005 1.89093 A15 1.94348 -0.00001 -0.00005 -0.00004 -0.00009 1.94339 A16 1.87993 0.00000 -0.00002 0.00007 0.00004 1.87998 A17 1.91933 0.00000 0.00001 -0.00002 -0.00001 1.91931 A18 1.91931 0.00001 0.00008 0.00003 0.00011 1.91943 A19 2.01598 -0.00001 0.00003 -0.00005 -0.00003 2.01595 A20 2.17834 0.00000 -0.00004 0.00003 -0.00001 2.17832 A21 2.08873 0.00001 0.00001 0.00003 0.00004 2.08877 A22 2.12622 0.00000 -0.00001 0.00001 0.00000 2.12622 A23 2.12702 -0.00001 -0.00003 -0.00002 -0.00005 2.12698 A24 2.02994 0.00001 0.00004 0.00000 0.00005 2.02999 D1 -3.14125 -0.00001 -0.00013 0.00008 -0.00005 -3.14131 D2 0.01904 0.00000 0.00002 0.00006 0.00007 0.01911 D3 -0.00330 0.00001 0.00013 0.00005 0.00018 -0.00312 D4 -3.12620 0.00001 0.00028 0.00003 0.00030 -3.12589 D5 -2.18492 -0.00001 -0.00104 0.00020 -0.00085 -2.18577 D6 -0.11753 0.00000 -0.00102 0.00028 -0.00074 -0.11826 D7 2.00202 0.00000 -0.00103 0.00022 -0.00082 2.00120 D8 0.97468 0.00000 -0.00090 0.00017 -0.00073 0.97395 D9 3.04207 0.00000 -0.00087 0.00026 -0.00062 3.04145 D10 -1.12157 0.00000 -0.00089 0.00019 -0.00070 -1.12227 D11 1.01631 0.00001 0.00002 0.00008 0.00011 1.01642 D12 -1.02870 0.00000 0.00006 0.00002 0.00008 -1.02862 D13 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14158 D14 -1.09659 0.00000 -0.00004 0.00007 0.00003 -1.09655 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 1.02868 0.00000 -0.00005 0.00001 -0.00004 1.02863 D17 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 1.09657 0.00000 0.00004 -0.00005 -0.00001 1.09656 D19 -1.01634 0.00000 -0.00001 -0.00005 -0.00006 -1.01640 D20 1.12159 0.00000 0.00092 -0.00022 0.00070 1.12229 D21 -2.00201 0.00000 0.00100 -0.00022 0.00078 -2.00123 D22 -3.04206 0.00000 0.00090 -0.00028 0.00063 -3.04143 D23 0.11753 0.00000 0.00098 -0.00028 0.00071 0.11824 D24 -0.97467 0.00000 0.00093 -0.00019 0.00074 -0.97392 D25 2.18492 0.00000 0.00101 -0.00019 0.00082 2.18574 D26 -0.01874 -0.00001 -0.00034 0.00002 -0.00032 -0.01906 D27 3.12625 -0.00001 -0.00026 -0.00007 -0.00033 3.12592 D28 3.14154 -0.00001 -0.00025 0.00002 -0.00024 3.14131 D29 0.00335 -0.00001 -0.00017 -0.00007 -0.00024 0.00311 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000964 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-3.951351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3079 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8229 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8689 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6752 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8089 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.508 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9681 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9697 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3529 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7124 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3453 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4055 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4055 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3452 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.353 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7123 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9693 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9686 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.507 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8095 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6756 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8233 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8695 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3069 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9806 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0908 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1893 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1179 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.1865 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7338 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.7073 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.8448 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2976 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2613 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2302 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9403 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0011 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8298 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0004 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9389 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0006 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8289 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2319 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2622 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.7067 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.297 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7341 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8442 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.1869 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0738 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1209 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9972 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889370 -0.248190 0.019870 2 1 0 -2.520056 0.262867 0.890104 3 1 0 -3.879279 0.014256 -0.301616 4 6 0 -2.165951 -1.143358 -0.618415 5 1 0 -2.570386 -1.634515 -1.487313 6 6 0 -0.777822 -1.575795 -0.214707 7 1 0 -0.093239 -1.449466 -1.047671 8 1 0 -0.420532 -0.958552 0.602660 9 6 0 -0.753224 -3.067416 0.216237 10 1 0 -1.110524 -3.684656 -0.601128 11 1 0 -1.437802 -3.193742 1.049205 12 6 0 0.634913 -3.499863 0.619922 13 1 0 1.039345 -3.008709 1.488826 14 6 0 1.358384 -4.395090 -0.018420 15 1 0 0.989174 -4.905953 -0.888814 16 1 0 2.348279 -4.657577 0.303077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074653 0.000000 3 H 1.073382 1.824689 0.000000 4 C 1.316081 2.092483 2.091871 0.000000 5 H 2.072498 3.042154 2.416096 1.076934 0.000000 6 C 2.505234 2.763451 3.486380 1.508935 2.199151 7 H 3.225067 3.546335 4.127127 2.138714 2.522655 8 H 2.634278 2.445912 3.704997 2.138145 3.073563 9 C 3.542558 3.829696 4.420078 2.528723 2.873564 10 H 3.919086 4.448988 4.630083 2.751804 2.668259 11 H 3.441345 3.625566 4.251679 2.741392 3.185571 12 C 4.832599 4.917821 5.794497 3.864121 4.265432 13 H 5.021265 4.871448 6.044573 4.265433 4.876061 14 C 5.936469 6.128970 6.852419 4.832669 5.021321 15 H 6.128912 6.495840 6.946588 4.917830 4.871445 16 H 6.852435 6.946657 7.808594 5.794579 6.044640 6 7 8 9 10 6 C 0.000000 7 H 1.085560 0.000000 8 H 1.084774 1.752629 0.000000 9 C 1.552820 2.156572 2.169635 0.000000 10 H 2.169634 2.496066 3.058896 1.084774 0.000000 11 H 2.156571 3.040926 2.496060 1.085560 1.752629 12 C 2.528728 2.741386 2.751822 1.508939 2.138144 13 H 2.873562 3.185561 2.668272 2.199143 3.073556 14 C 3.542645 3.441405 3.919194 2.505329 2.634344 15 H 3.829706 3.625486 4.449016 2.763568 2.446029 16 H 4.420179 4.251764 4.630211 3.486470 3.705060 11 12 13 14 15 11 H 0.000000 12 C 2.138724 0.000000 13 H 2.522649 1.076935 0.000000 14 C 3.225170 1.316178 2.072590 0.000000 15 H 3.546519 2.092576 3.042239 1.074654 0.000000 16 H 4.127218 2.091964 2.416210 1.073383 1.824681 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 2.956502 -0.218742 0.146612 2 1 0 2.975349 -1.293201 0.154490 3 1 0 3.873203 0.275053 0.407328 4 6 0 1.870334 0.453977 -0.169235 5 1 0 1.890309 1.530722 -0.166213 6 6 0 0.544039 -0.170332 -0.527094 7 1 0 0.210464 0.195981 -1.493005 8 1 0 0.649518 -1.247427 -0.601089 9 6 0 -0.544009 0.170300 0.527122 10 1 0 -0.649479 1.247394 0.601123 11 1 0 -0.210436 -0.196021 1.493031 12 6 0 -1.870315 -0.453989 0.169251 13 1 0 -1.890290 -1.530735 0.166236 14 6 0 -2.956556 0.218785 -0.146628 15 1 0 -2.975331 1.293245 -0.154768 16 1 0 -3.873277 -0.274996 -0.407307 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9095250 1.3636999 1.3464513 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09909 -1.05402 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65913 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56624 -0.56539 -0.52797 -0.49668 -0.48256 Alpha occ. eigenvalues -- -0.46365 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18373 0.19658 0.28204 0.28621 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33425 0.34210 0.37388 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43787 0.51320 0.53016 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90357 0.92873 Alpha virt. eigenvalues -- 0.94069 0.98691 0.99997 1.01562 1.01842 Alpha virt. eigenvalues -- 1.09461 1.10511 1.11894 1.12370 1.12458 Alpha virt. eigenvalues -- 1.19321 1.21499 1.27302 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36151 1.36846 1.39495 1.39599 1.42244 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81090 1.98571 2.16353 2.22776 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195550 0.399806 0.396015 0.544566 -0.040992 -0.080088 2 H 0.399806 0.469535 -0.021668 -0.054811 0.002310 -0.001951 3 H 0.396015 -0.021668 0.466152 -0.051144 -0.002116 0.002628 4 C 0.544566 -0.054811 -0.051144 5.268807 0.398240 0.273861 5 H -0.040992 0.002310 -0.002116 0.398240 0.459311 -0.040140 6 C -0.080088 -0.001951 0.002628 0.273861 -0.040140 5.462890 7 H 0.000947 0.000058 -0.000059 -0.045523 -0.000551 0.382651 8 H 0.001786 0.002263 0.000055 -0.049626 0.002210 0.391654 9 C 0.000765 0.000056 -0.000070 -0.082144 -0.000140 0.234580 10 H 0.000182 0.000003 0.000000 -0.000106 0.001404 -0.043503 11 H 0.000916 0.000061 -0.000010 0.000959 0.000209 -0.049126 12 C -0.000055 -0.000001 0.000001 0.004457 -0.000032 -0.082145 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000139 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000765 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000947 0.001786 0.000765 0.000182 0.000916 -0.000055 2 H 0.000058 0.002263 0.000056 0.000003 0.000061 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045523 -0.049626 -0.082144 -0.000106 0.000959 0.004457 5 H -0.000551 0.002210 -0.000140 0.001404 0.000209 -0.000032 6 C 0.382651 0.391654 0.234580 -0.043503 -0.049126 -0.082145 7 H 0.500999 -0.022580 -0.049125 -0.001046 0.003367 0.000959 8 H -0.022580 0.499282 -0.043504 0.002814 -0.001046 -0.000106 9 C -0.049125 -0.043504 5.462891 0.391652 0.382653 0.273853 10 H -0.001046 0.002814 0.391652 0.499279 -0.022580 -0.049623 11 H 0.003367 -0.001046 0.382653 -0.022580 0.500994 -0.045521 12 C 0.000959 -0.000106 0.273853 -0.049623 -0.045521 5.268779 13 H 0.000209 0.001404 -0.040146 0.002210 -0.000551 0.398233 14 C 0.000916 0.000182 -0.080070 0.001784 0.000947 0.544585 15 H 0.000061 0.000003 -0.001949 0.002262 0.000058 -0.054800 16 H -0.000010 0.000000 0.002627 0.000055 -0.000059 -0.051134 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000139 0.000765 0.000056 -0.000070 7 H 0.000209 0.000916 0.000061 -0.000010 8 H 0.001404 0.000182 0.000003 0.000000 9 C -0.040146 -0.080070 -0.001949 0.002627 10 H 0.002210 0.001784 0.002262 0.000055 11 H -0.000551 0.000947 0.000058 -0.000059 12 C 0.398233 0.544585 -0.054800 -0.051134 13 H 0.459314 -0.040985 0.002310 -0.002115 14 C -0.040985 5.195536 0.399796 0.396005 15 H 0.002310 0.399796 0.469536 -0.021672 16 H -0.002115 0.396005 -0.021672 0.466152 Mulliken charges: 1 1 C -0.419400 2 H 0.204338 3 H 0.210217 4 C -0.207450 5 H 0.220285 6 C -0.451923 7 H 0.228726 8 H 0.215208 9 C -0.451929 10 H 0.215213 11 H 0.228729 12 C -0.207451 13 H 0.220286 14 C -0.419407 15 H 0.204340 16 H 0.210219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004845 4 C 0.012835 6 C -0.007989 9 C -0.007987 12 C 0.012834 14 C -0.004849 Electronic spatial extent (au): = 910.3559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8980 YY= -36.1953 ZZ= -42.0928 XY= -0.0365 XZ= 1.6256 YZ= -0.2419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1640 YY= 2.8667 ZZ= -3.0307 XY= -0.0365 XZ= 1.6256 YZ= -0.2419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0003 XXY= 0.0002 XXZ= -0.0021 XZZ= 0.0007 YZZ= 0.0001 YYZ= -0.0005 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2332 YYYY= -93.2291 ZZZZ= -87.7877 XXXY= 3.9255 XXXZ= 36.1974 YYYX= -1.7131 YYYZ= -0.1388 ZZZX= 1.0195 ZZZY= -1.3283 XXYY= -183.2261 XXZZ= -217.9249 YYZZ= -33.4074 XXYZ= 1.2111 YYXZ= 0.6205 ZZXY= -0.2034 N-N= 2.130907742107D+02 E-N=-9.643564295373D+02 KE= 2.312828094827D+02 1\1\GINC-CX1-15-35-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\1,5-hexadiene optimisation anti\\0,1\ C,-2.8893704998,-0.2481900213,0.0198702234\H,-2.5200556026,0.262866570 5,0.8901039783\H,-3.8792787092,0.0142557708,-0.3016161098\C,-2.1659509 366,-1.1433579936,-0.6184148102\H,-2.5703864178,-1.6345147247,-1.48731 33639\C,-0.7778217894,-1.5757947433,-0.214706634\H,-0.0932390047,-1.44 94663615,-1.0476705584\H,-0.4205319078,-0.958551619,0.6026603357\C,-0. 7532240862,-3.067415743,0.2162367433\H,-1.1105235715,-3.6846564954,-0. 6011277169\H,-1.4378019223,-3.1937417664,1.0492051001\C,0.634913286,-3 .499862762,0.6199221028\H,1.0393446209,-3.0087094832,1.4888258412\C,1. 3583840777,-4.3950902653,-0.0184204627\H,0.9891739062,-4.9059526735,-0 .8888140727\H,2.3482785672,-4.657576889,0.3030773137\\Version=ES64L-G0 9RevD.01\State=1-A\HF=-231.6925353\RMSD=2.126e-09\RMSF=2.279e-05\Dipol e=0.0000034,0.0000637,-0.0000411\Quadrupole=0.4758587,-1.1445953,0.668 7366,-0.5562203,0.9046015,2.0473479\PG=C01 [X(C6H10)]\\@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 2 minutes 36.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 16:57:17 2013.