Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64178/Gau-24163.inp -scrdir=/home/scan-user-1/run/64178/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24164. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2785897.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=3/1; 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; ---------------------------- gauche hexadene optimisation ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.65863 2.74212 0.58088 H 0.4231 2.31047 -0.36944 H 1.53848 2.27811 0.97515 C -0.51695 2.52082 1.55074 H -0.68943 1.4714 1.66856 H -0.28142 2.95246 2.50106 C 0.90687 4.25249 0.41131 H 1.69108 4.59511 -0.23098 C 0.1355 5.14916 1.07277 H -0.792 4.84304 1.50975 H 0.45505 6.16674 1.15835 C -1.78329 3.18864 0.98329 H -2.70313 3.13621 1.52738 C -1.73664 3.8425 -0.20283 H -0.8197 3.89828 -0.75147 H -2.61978 4.30455 -0.59202 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(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.2269 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.8865 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(4,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -60.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 120.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 60.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -120.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 0.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 180.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 0.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 60.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -120.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -60.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 120.0 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -15.6972 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 164.3028 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 164.3028 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -15.6972 estimate D2E/DX2 ! ! D26 D(4,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(4,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658629 2.742118 0.580880 2 1 0 0.423095 2.310472 -0.369439 3 1 0 1.538485 2.278111 0.975152 4 6 0 -0.516952 2.520818 1.550743 5 1 0 -0.689430 1.471404 1.668563 6 1 0 -0.281419 2.952464 2.501062 7 6 0 0.906868 4.252490 0.411307 8 1 0 1.691075 4.595113 -0.230977 9 6 0 0.135495 5.149160 1.072770 10 1 0 -0.791999 4.843043 1.509745 11 1 0 0.455048 6.166737 1.158348 12 6 0 -1.783287 3.188641 0.983285 13 1 0 -2.703133 3.136214 1.527376 14 6 0 -1.736637 3.842498 -0.202827 15 1 0 -0.819696 3.898283 -0.751468 16 1 0 -2.619777 4.304554 -0.592017 --------------------------------------------------------------------- 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 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.271265 2.616587 2.616587 3.514628 4.362638 9 C 2.511867 3.197004 3.197004 2.749969 3.815936 10 H 2.716799 3.379601 3.506540 2.338817 3.376936 11 H 3.478926 4.148004 4.040892 3.793611 4.859661 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.514628 3.748741 4.362638 2.271265 2.616587 14 C 2.749969 2.653169 3.815936 2.511867 3.197004 15 H 2.301589 2.052223 3.341735 2.699859 3.429761 16 H 3.816390 3.644856 4.884018 3.492135 4.106483 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 3.748741 1.070000 0.000000 9 C 2.653169 1.355200 2.103938 0.000000 10 H 2.194924 2.107479 3.042571 1.070000 0.000000 11 H 3.560451 2.103938 2.434747 1.070000 1.852234 12 C 2.148263 2.948875 3.940024 2.744698 1.999215 13 H 2.616587 3.940024 4.952702 3.509477 2.562423 14 C 3.197004 2.744698 3.509477 2.615223 2.196892 15 H 3.429761 2.111523 2.657151 2.409342 2.450801 16 H 4.106483 3.666959 4.335691 3.328123 2.836926 11 12 13 14 15 11 H 0.000000 12 C 3.729591 0.000000 13 H 4.392534 1.070000 0.000000 14 C 3.472515 1.355200 2.103938 0.000000 15 H 3.227731 2.107479 3.053066 1.070000 0.000000 16 H 3.998256 2.103938 2.421527 1.070000 1.852234 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 0.606477 1.130321 0.477284 2 1 0 0.247364 1.140402 1.485171 3 1 0 1.208103 1.998094 0.304319 4 6 0 -0.588902 1.132592 -0.493624 5 1 0 -1.176946 2.012023 -0.333295 6 1 0 -0.229789 1.122511 -1.501511 7 6 0 1.452820 -0.135402 0.246530 8 1 0 2.329361 -0.305483 0.836147 9 6 0 1.091235 -1.034565 -0.700745 10 1 0 0.105504 -1.012185 -1.116357 11 1 0 1.793889 -1.769402 -1.034200 12 6 0 -1.454793 -0.116352 -0.244683 13 1 0 -2.333939 -0.281295 -0.831877 14 6 0 -1.107124 -1.007233 0.715539 15 1 0 -0.229115 -0.847676 1.305912 16 1 0 -1.712709 -1.873157 0.883887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7910654 3.6466459 2.7471448 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8296507361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.634895593 A.U. after 12 cycles Convg = 0.8386D-08 -V/T = 2.0011 ********************************************************************** 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 -- -11.16781 -11.16705 -11.16481 -11.16392 -11.15275 Alpha occ. eigenvalues -- -11.14678 -1.11248 -1.01614 -0.97184 -0.87873 Alpha occ. eigenvalues -- -0.75799 -0.72760 -0.67376 -0.65070 -0.58736 Alpha occ. eigenvalues -- -0.58085 -0.53884 -0.53541 -0.49944 -0.47656 Alpha occ. eigenvalues -- -0.46442 -0.36112 -0.31283 Alpha virt. eigenvalues -- 0.16663 0.19431 0.28729 0.30979 0.32094 Alpha virt. eigenvalues -- 0.33281 0.35943 0.36081 0.37461 0.38569 Alpha virt. eigenvalues -- 0.39397 0.39769 0.41912 0.50094 0.51150 Alpha virt. eigenvalues -- 0.57107 0.62255 0.89335 0.94453 0.95426 Alpha virt. eigenvalues -- 0.96676 1.02064 1.03391 1.04094 1.04655 Alpha virt. eigenvalues -- 1.05777 1.09153 1.12672 1.14392 1.17168 Alpha virt. eigenvalues -- 1.20112 1.24825 1.32203 1.34699 1.36000 Alpha virt. eigenvalues -- 1.36340 1.38732 1.41301 1.43197 1.43800 Alpha virt. eigenvalues -- 1.46080 1.50077 1.55726 1.69158 1.73801 Alpha virt. eigenvalues -- 1.79973 1.97774 2.04069 2.12853 2.29578 Alpha virt. eigenvalues -- 2.78975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463825 0.376386 0.396968 0.261795 -0.040124 -0.044942 2 H 0.376386 0.509547 -0.023551 -0.043880 -0.001042 0.003422 3 H 0.396968 -0.023551 0.474680 -0.039712 -0.002235 -0.001340 4 C 0.261795 -0.043880 -0.039712 5.452341 0.392194 0.381586 5 H -0.040124 -0.001042 -0.002235 0.392194 0.482333 -0.022938 6 H -0.044942 0.003422 -0.001340 0.381586 -0.022938 0.497260 7 C 0.272680 -0.049811 -0.041316 -0.085727 0.003533 -0.002048 8 H -0.033036 0.000548 -0.001131 0.002131 -0.000020 0.000015 9 C -0.081380 0.002519 0.001092 -0.017622 0.000081 0.004427 10 H -0.001695 0.000381 -0.000146 -0.009628 0.000441 0.001004 11 H 0.002792 -0.000073 -0.000051 0.000065 0.000000 -0.000136 12 C -0.084597 -0.002288 0.003433 0.270439 -0.042343 -0.049031 13 H 0.002075 -0.000015 -0.000021 -0.031204 -0.000641 -0.000234 14 C -0.019357 0.002177 0.000122 -0.081088 0.001789 0.001631 15 H -0.008842 0.001409 0.000376 -0.001713 -0.000036 0.000219 16 H 0.000112 -0.000050 0.000000 0.002706 -0.000057 -0.000057 7 8 9 10 11 12 1 C 0.272680 -0.033036 -0.081380 -0.001695 0.002792 -0.084597 2 H -0.049811 0.000548 0.002519 0.000381 -0.000073 -0.002288 3 H -0.041316 -0.001131 0.001092 -0.000146 -0.000051 0.003433 4 C -0.085727 0.002131 -0.017622 -0.009628 0.000065 0.270439 5 H 0.003533 -0.000020 0.000081 0.000441 0.000000 -0.042343 6 H -0.002048 0.000015 0.004427 0.001004 -0.000136 -0.049031 7 C 5.373365 0.402934 0.535798 -0.057175 -0.049388 0.007323 8 H 0.402934 0.447433 -0.040690 0.001992 -0.002013 -0.000107 9 C 0.535798 -0.040690 5.333580 0.404082 0.393978 -0.037350 10 H -0.057175 0.001992 0.404082 0.449524 -0.018464 -0.021764 11 H -0.049388 -0.002013 0.393978 -0.018464 0.464702 0.000540 12 C 0.007323 -0.000107 -0.037350 -0.021764 0.000540 5.402732 13 H -0.000060 0.000000 0.000400 -0.000039 0.000002 0.405322 14 C -0.024792 0.000510 -0.075224 -0.011765 0.001375 0.537391 15 H -0.017821 0.000015 -0.008617 0.000718 0.000165 -0.054412 16 H 0.000406 0.000001 0.001290 0.000244 -0.000011 -0.050113 13 14 15 16 1 C 0.002075 -0.019357 -0.008842 0.000112 2 H -0.000015 0.002177 0.001409 -0.000050 3 H -0.000021 0.000122 0.000376 0.000000 4 C -0.031204 -0.081088 -0.001713 0.002706 5 H -0.000641 0.001789 -0.000036 -0.000057 6 H -0.000234 0.001631 0.000219 -0.000057 7 C -0.000060 -0.024792 -0.017821 0.000406 8 H 0.000000 0.000510 0.000015 0.000001 9 C 0.000400 -0.075224 -0.008617 0.001290 10 H -0.000039 -0.011765 0.000718 0.000244 11 H 0.000002 0.001375 0.000165 -0.000011 12 C 0.405322 0.537391 -0.054412 -0.050113 13 H 0.442376 -0.040755 0.001781 -0.001703 14 C -0.040755 5.312359 0.408259 0.394907 15 H 0.001781 0.408259 0.444988 -0.017647 16 H -0.001703 0.394907 -0.017647 0.459127 Mulliken atomic charges: 1 1 C -0.462660 2 H 0.224319 3 H 0.232834 4 C -0.452682 5 H 0.229065 6 H 0.231161 7 C -0.267901 8 H 0.221417 9 C -0.416365 10 H 0.262291 11 H 0.206517 12 C -0.285175 13 H 0.222716 14 C -0.407539 15 H 0.251157 16 H 0.210845 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005507 4 C 0.007544 7 C -0.046484 9 C 0.052443 12 C -0.062459 14 C 0.054463 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 557.3388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 0.1968 Z= 0.0150 Tot= 0.1974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2007 YY= -37.9586 ZZ= -39.2079 XY= 0.2812 XZ= 2.4966 YZ= 0.0573 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4116 YY= 0.8305 ZZ= -0.4188 XY= 0.2812 XZ= 2.4966 YZ= 0.0573 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7548 YYY= 2.0830 ZZZ= 0.3457 XYY= -0.6692 XXY= -3.2092 XXZ= -0.8223 XZZ= 0.4961 YZZ= -0.6528 YYZ= -0.2790 XYZ= 1.5029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.3089 YYYY= -263.7187 ZZZZ= -137.3973 XXXY= -0.5760 XXXZ= 16.2641 YYYX= 2.7066 YYYZ= -0.0564 ZZZX= 5.5025 ZZZY= -0.0123 XXYY= -95.9477 XXZZ= -83.9065 YYZZ= -67.2562 XXYZ= 0.8176 YYXZ= -4.4282 ZZXY= -0.6713 N-N= 2.338296507361D+02 E-N=-1.006082701453D+03 KE= 2.313719714526D+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 -0.008376328 0.023831317 0.002430743 2 1 0.001118898 -0.009584893 -0.008408557 3 1 0.010282872 -0.003561657 0.001733968 4 6 -0.013279302 0.007897103 -0.021047959 5 1 -0.002399016 -0.010685724 0.003584324 6 1 0.002260163 0.000904004 0.010591045 7 6 -0.020343831 0.022890717 0.039173261 8 1 0.009445859 -0.002773078 0.004455340 9 6 0.052091681 -0.013072789 -0.010017523 10 1 0.019791330 0.017209823 0.011855902 11 1 -0.005657678 0.006443582 -0.007595819 12 6 0.004232314 0.001930909 -0.051712101 13 1 -0.000790043 -0.001033436 0.004618100 14 6 -0.029049107 -0.045084958 0.029802815 15 1 -0.018619627 0.002445679 -0.005579004 16 1 -0.000708184 0.002243401 -0.003884535 ------------------------------------------------------------------- Cartesian Forces: Max 0.052091681 RMS 0.017843893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.128467410 RMS 0.037676737 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.38512640D-01 EMin= 2.36824166D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.31558001 RMS(Int)= 0.01514359 Iteration 2 RMS(Cart)= 0.03103912 RMS(Int)= 0.00104899 Iteration 3 RMS(Cart)= 0.00051529 RMS(Int)= 0.00102438 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00102438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01109 0.00000 0.00874 0.00874 2.03075 R2 2.02201 0.01064 0.00000 0.00839 0.00839 2.03040 R3 2.91018 0.02931 0.00000 0.02696 0.02696 2.93714 R4 2.91018 0.03486 0.00000 0.03206 0.03206 2.94224 R5 2.02201 0.01126 0.00000 0.00888 0.00888 2.03089 R6 2.02201 0.01027 0.00000 0.00810 0.00810 2.03011 R7 2.91018 0.02968 0.00000 0.02730 0.02730 2.93748 R8 2.02201 0.00336 0.00000 0.00265 0.00265 2.02466 R9 2.56096 -0.03350 0.00000 -0.02075 -0.02075 2.54021 R10 2.02201 -0.01724 0.00000 -0.01359 -0.01359 2.00841 R11 2.02201 0.00383 0.00000 0.00302 0.00302 2.02503 R12 2.02201 0.00308 0.00000 0.00243 0.00243 2.02443 R13 2.56096 -0.03896 0.00000 -0.02413 -0.02413 2.53683 R14 2.02201 -0.01297 0.00000 -0.01023 -0.01023 2.01178 R15 2.02201 0.00297 0.00000 0.00234 0.00234 2.02435 A1 1.91063 0.01478 0.00000 0.00572 0.00442 1.91506 A2 1.91063 -0.04982 0.00000 -0.05106 -0.05387 1.85677 A3 1.91063 -0.00268 0.00000 0.01327 0.01279 1.92342 A4 1.91063 -0.01747 0.00000 -0.01604 -0.01375 1.89689 A5 1.91063 -0.07327 0.00000 -0.08988 -0.08932 1.82131 A6 1.91063 0.12847 0.00000 0.13798 0.13797 2.04860 A7 1.91063 -0.01760 0.00000 -0.01696 -0.01490 1.89573 A8 1.91063 -0.04496 0.00000 -0.04541 -0.04795 1.86268 A9 1.91063 0.11937 0.00000 0.12817 0.12815 2.03878 A10 1.91063 0.01402 0.00000 0.00578 0.00466 1.91529 A11 1.91063 -0.06842 0.00000 -0.08428 -0.08367 1.82696 A12 1.91063 -0.00242 0.00000 0.01270 0.01214 1.92277 A13 2.09241 -0.05239 0.00000 -0.05566 -0.05582 2.03660 A14 2.09836 0.09695 0.00000 0.10185 0.10169 2.20005 A15 2.09241 -0.04455 0.00000 -0.04619 -0.04634 2.04607 A16 2.09836 0.02130 0.00000 0.02575 0.02574 2.12410 A17 2.09241 -0.00847 0.00000 -0.01024 -0.01025 2.08216 A18 2.09241 -0.01283 0.00000 -0.01551 -0.01552 2.07690 A19 2.09241 -0.04569 0.00000 -0.04856 -0.04868 2.04374 A20 2.09836 0.08430 0.00000 0.08857 0.08845 2.18680 A21 2.09241 -0.03861 0.00000 -0.04001 -0.04013 2.05229 A22 2.09836 0.01633 0.00000 0.01974 0.01973 2.11808 A23 2.09241 -0.00469 0.00000 -0.00567 -0.00568 2.08674 A24 2.09241 -0.01164 0.00000 -0.01407 -0.01408 2.07834 D1 1.04720 0.00169 0.00000 0.01308 0.01383 1.06103 D2 3.14159 -0.01944 0.00000 -0.01803 -0.01670 3.12489 D3 -1.04720 0.02317 0.00000 0.04820 0.04832 -0.99888 D4 -1.04720 0.02480 0.00000 0.04716 0.04725 -0.99995 D5 1.04720 0.00367 0.00000 0.01605 0.01671 1.06391 D6 -3.14159 0.04628 0.00000 0.08228 0.08174 -3.05986 D7 -3.14159 0.04658 0.00000 0.08256 0.08178 -3.05982 D8 -1.04720 0.02544 0.00000 0.05145 0.05124 -0.99596 D9 1.04720 0.06805 0.00000 0.11768 0.11626 1.16346 D10 -1.04720 0.02281 0.00000 0.04003 0.04121 -1.00599 D11 2.09440 0.04052 0.00000 0.07406 0.07517 2.16956 D12 1.04720 -0.00560 0.00000 0.00013 0.00168 1.04888 D13 -2.09440 0.01211 0.00000 0.03416 0.03564 -2.05875 D14 -3.14159 0.00680 0.00000 0.00994 0.00732 -3.13428 D15 0.00000 0.02451 0.00000 0.04397 0.04128 0.04128 D16 3.14159 0.00494 0.00000 0.00690 0.00462 -3.13697 D17 0.00000 0.02045 0.00000 0.03672 0.03439 0.03439 D18 1.04720 -0.00471 0.00000 0.00080 0.00213 1.04933 D19 -2.09440 0.01080 0.00000 0.03062 0.03190 -2.06250 D20 -1.04720 0.02150 0.00000 0.03755 0.03858 -1.00862 D21 2.09440 0.03701 0.00000 0.06737 0.06834 2.16274 D22 -0.27397 0.00486 0.00000 0.00788 0.00783 -0.26614 D23 2.86762 0.00042 0.00000 -0.00018 -0.00023 2.86740 D24 2.86762 0.02256 0.00000 0.04191 0.04195 2.90958 D25 -0.27397 0.01813 0.00000 0.03385 0.03390 -0.24007 D26 0.00000 -0.00345 0.00000 -0.00709 -0.00712 -0.00712 D27 3.14159 -0.00786 0.00000 -0.01509 -0.01513 3.12646 D28 3.14159 0.01207 0.00000 0.02273 0.02277 -3.11882 D29 0.00000 0.00766 0.00000 0.01473 0.01477 0.01477 Item Value Threshold Converged? Maximum Force 0.128467 0.000450 NO RMS Force 0.037677 0.000300 NO Maximum Displacement 1.025883 0.001800 NO RMS Displacement 0.321667 0.001200 NO Predicted change in Energy=-1.046700D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683357 2.832242 0.639363 2 1 0 0.522039 2.414627 -0.337570 3 1 0 1.526845 2.354814 1.103057 4 6 0 -0.590131 2.509485 1.469908 5 1 0 -0.701392 1.442062 1.526559 6 1 0 -0.427529 2.910014 2.453384 7 6 0 1.102099 4.327290 0.522616 8 1 0 1.977505 4.537891 -0.058085 9 6 0 0.489339 5.368791 1.111453 10 1 0 -0.485790 5.282021 1.525158 11 1 0 0.997922 6.309997 1.173081 12 6 0 -1.945079 3.017105 0.901807 13 1 0 -2.825319 2.800931 1.472856 14 6 0 -2.102453 3.673625 -0.258513 15 1 0 -1.271166 3.901187 -0.883433 16 1 0 -3.083882 3.970037 -0.569137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074627 0.000000 3 H 1.074440 1.757446 0.000000 4 C 1.554268 2.124358 2.154087 0.000000 5 H 2.153427 2.432620 2.444895 1.074700 0.000000 6 H 2.128565 2.989400 2.439510 1.074285 1.757523 7 C 1.556966 2.175930 2.099520 2.658086 3.547537 8 H 2.251775 2.589352 2.513399 3.611364 4.389960 9 C 2.587391 3.290566 3.187561 3.077235 4.124240 10 H 2.855337 3.564747 3.577346 2.775049 3.846007 11 H 3.532504 4.205050 3.991007 4.129638 5.168114 12 C 2.647967 2.825900 3.540253 1.554446 2.101865 13 H 3.606453 3.825138 4.390570 2.254111 2.521998 14 C 3.045463 2.911922 4.094501 2.574836 3.182660 15 H 2.698465 2.392366 3.763812 2.817598 3.489986 16 H 4.116691 3.933903 5.163718 3.536907 4.056952 6 7 8 9 10 6 H 0.000000 7 C 2.841883 0.000000 8 H 3.839486 1.071402 0.000000 9 C 2.947373 1.344220 2.067088 0.000000 10 H 2.547825 2.106654 3.021293 1.062807 0.000000 11 H 3.902688 2.089279 2.369750 1.071599 1.839047 12 C 2.172975 3.338512 4.315189 3.391279 2.765490 13 H 2.592823 4.319414 5.331785 4.208500 3.410562 14 C 3.277630 3.362528 4.175307 3.386411 2.895172 15 H 3.581689 2.791223 3.411812 3.038555 2.885278 16 H 4.161189 4.340736 5.118718 4.189129 3.585729 11 12 13 14 15 11 H 0.000000 12 C 4.424701 0.000000 13 H 5.198132 1.071285 0.000000 14 C 4.314191 1.342433 2.069244 0.000000 15 H 3.896201 2.103055 3.029530 1.064588 0.000000 16 H 5.017157 2.090126 2.367150 1.071238 1.841049 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 0.593560 1.092362 0.478092 2 1 0 0.186257 1.103114 1.472482 3 1 0 1.163537 1.987510 0.309992 4 6 0 -0.620150 1.085238 -0.492787 5 1 0 -1.196655 1.977106 -0.327888 6 1 0 -0.218915 1.091662 -1.489311 7 6 0 1.631842 -0.058966 0.334711 8 1 0 2.460316 -0.047177 1.013971 9 6 0 1.602828 -1.040698 -0.583052 10 1 0 0.728744 -1.248990 -1.150633 11 1 0 2.484651 -1.625106 -0.753870 12 6 0 -1.639192 -0.077638 -0.332863 13 1 0 -2.475222 -0.089410 -1.002613 14 6 0 -1.572128 -1.045630 0.594833 15 1 0 -0.778625 -1.079532 1.303741 16 1 0 -2.334653 -1.797183 0.630529 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0014632 2.6752661 2.1480848 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0738055970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.676594062 A.U. after 13 cycles Convg = 0.3479D-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 -0.014684607 0.023942668 -0.008776136 2 1 0.007071945 -0.003294573 -0.008711181 3 1 0.004157820 -0.008938336 0.001303939 4 6 -0.010340560 0.018069490 -0.013141685 5 1 0.005298596 -0.008516917 0.005362296 6 1 -0.005355660 -0.000534532 0.009644008 7 6 -0.029689702 0.012342351 0.019247015 8 1 0.008944575 -0.006798919 0.004561610 9 6 0.022844248 -0.029953848 -0.016127761 10 1 -0.001923151 -0.000217063 0.010782591 11 1 -0.006305533 0.005612229 -0.007137764 12 6 0.016576556 0.017311504 -0.029046537 13 1 0.000921051 -0.002523260 0.006466761 14 6 0.001006924 -0.022172616 0.033584867 15 1 0.001375307 0.004379232 -0.004008125 16 1 0.000102191 0.001292589 -0.004003899 ------------------------------------------------------------------- Cartesian Forces: Max 0.033584867 RMS 0.013365353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031158686 RMS 0.007715546 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.17D-02 DEPred=-1.05D-01 R= 3.98D-01 Trust test= 3.98D-01 RLast= 3.84D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00292 0.01222 0.01265 Eigenvalues --- 0.02677 0.02681 0.02682 0.02695 0.03596 Eigenvalues --- 0.03947 0.05289 0.05429 0.09770 0.09856 Eigenvalues --- 0.13158 0.13744 0.15946 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16089 0.21990 0.22015 Eigenvalues --- 0.22151 0.27787 0.28505 0.28519 0.37041 Eigenvalues --- 0.37059 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52388 Eigenvalues --- 0.53919 0.89019 RFO step: Lambda=-1.86857208D-02 EMin= 2.36820473D-03 Quartic linear search produced a step of 0.00175. Iteration 1 RMS(Cart)= 0.08957132 RMS(Int)= 0.00536645 Iteration 2 RMS(Cart)= 0.00645226 RMS(Int)= 0.00025120 Iteration 3 RMS(Cart)= 0.00004774 RMS(Int)= 0.00024781 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 0.00814 0.00002 0.01959 0.01960 2.05035 R2 2.03040 0.00780 0.00001 0.01877 0.01878 2.04918 R3 2.93714 -0.00677 0.00005 -0.02546 -0.02541 2.91173 R4 2.94224 -0.02076 0.00006 -0.07183 -0.07178 2.87046 R5 2.03089 0.00819 0.00002 0.01971 0.01973 2.05061 R6 2.03011 0.00782 0.00001 0.01886 0.01887 2.04898 R7 2.93748 -0.01907 0.00005 -0.06573 -0.06569 2.87179 R8 2.02466 0.00350 0.00000 0.00856 0.00857 2.03323 R9 2.54021 -0.03116 -0.00004 -0.05279 -0.05283 2.48738 R10 2.00841 0.00598 -0.00002 0.01693 0.01691 2.02532 R11 2.02503 0.00153 0.00001 0.00350 0.00350 2.02853 R12 2.02443 0.00320 0.00000 0.00783 0.00783 2.03227 R13 2.53683 -0.03046 -0.00004 -0.05111 -0.05115 2.48568 R14 2.01178 0.00436 -0.00002 0.01239 0.01237 2.02415 R15 2.02435 0.00143 0.00000 0.00333 0.00333 2.02768 A1 1.91506 -0.00428 0.00001 -0.04155 -0.04114 1.87391 A2 1.85677 0.00842 -0.00009 0.06911 0.06944 1.92621 A3 1.92342 -0.00009 0.00002 0.00785 0.00823 1.93166 A4 1.89689 -0.00133 -0.00002 -0.02188 -0.02188 1.87501 A5 1.82131 0.00474 -0.00016 0.02292 0.02199 1.84331 A6 2.04860 -0.00793 0.00024 -0.04235 -0.04218 2.00642 A7 1.89573 -0.00285 -0.00003 -0.02359 -0.02328 1.87245 A8 1.86268 0.00781 -0.00008 0.06009 0.06025 1.92293 A9 2.03878 -0.00485 0.00022 -0.02834 -0.02805 2.01073 A10 1.91529 -0.00368 0.00001 -0.03938 -0.03893 1.87636 A11 1.82696 0.00557 -0.00015 0.03843 0.03807 1.86503 A12 1.92277 -0.00248 0.00002 -0.01242 -0.01216 1.91061 A13 2.03660 -0.00778 -0.00010 -0.03538 -0.03560 2.00099 A14 2.20005 0.00246 0.00018 -0.00179 -0.00177 2.19828 A15 2.04607 0.00529 -0.00008 0.03624 0.03598 2.08205 A16 2.12410 0.00101 0.00005 0.00295 0.00282 2.12692 A17 2.08216 0.00339 -0.00002 0.02000 0.01982 2.10198 A18 2.07690 -0.00439 -0.00003 -0.02271 -0.02290 2.05399 A19 2.04374 -0.00889 -0.00009 -0.04028 -0.04042 2.00332 A20 2.18680 0.00533 0.00015 0.01179 0.01188 2.19869 A21 2.05229 0.00355 -0.00007 0.02800 0.02786 2.08014 A22 2.11808 0.00237 0.00003 0.01110 0.01105 2.12914 A23 2.08674 0.00275 -0.00001 0.01595 0.01586 2.10260 A24 2.07834 -0.00511 -0.00002 -0.02689 -0.02700 2.05134 D1 1.06103 0.00166 0.00002 0.06231 0.06254 1.12357 D2 3.12489 0.00009 -0.00003 0.03632 0.03622 -3.12208 D3 -0.99888 -0.00026 0.00008 0.04869 0.04856 -0.95032 D4 -0.99995 0.00282 0.00008 0.08499 0.08568 -0.91427 D5 1.06391 0.00126 0.00003 0.05900 0.05936 1.12327 D6 -3.05986 0.00091 0.00014 0.07137 0.07169 -2.98817 D7 -3.05982 0.00288 0.00014 0.09976 0.09980 -2.96002 D8 -0.99596 0.00132 0.00009 0.07377 0.07348 -0.92248 D9 1.16346 0.00097 0.00020 0.08614 0.08581 1.24927 D10 -1.00599 0.00277 0.00007 0.05146 0.05177 -0.95422 D11 2.16956 0.00365 0.00013 0.08436 0.08422 2.25378 D12 1.04888 0.00032 0.00000 0.01926 0.01966 1.06854 D13 -2.05875 0.00121 0.00006 0.05216 0.05211 -2.00664 D14 -3.13428 -0.00258 0.00001 -0.01686 -0.01673 3.13218 D15 0.04128 -0.00170 0.00007 0.01604 0.01572 0.05700 D16 -3.13697 -0.00234 0.00001 -0.01227 -0.01232 3.13390 D17 0.03439 -0.00184 0.00006 0.00795 0.00766 0.04205 D18 1.04933 0.00006 0.00000 0.00626 0.00655 1.05588 D19 -2.06250 0.00057 0.00006 0.02648 0.02654 -2.03596 D20 -1.00862 0.00251 0.00007 0.03724 0.03751 -0.97110 D21 2.16274 0.00302 0.00012 0.05746 0.05749 2.22023 D22 -0.26614 0.00693 0.00001 0.14634 0.14599 -0.12015 D23 2.86740 0.00851 0.00000 0.18100 0.18063 3.04803 D24 2.90958 0.00804 0.00007 0.18064 0.18108 3.09065 D25 -0.24007 0.00962 0.00006 0.21530 0.21572 -0.02435 D26 -0.00712 -0.00214 -0.00001 -0.04991 -0.05013 -0.05725 D27 3.12646 -0.00101 -0.00003 -0.02522 -0.02546 3.10100 D28 -3.11882 -0.00145 0.00004 -0.02854 -0.02829 3.13607 D29 0.01477 -0.00032 0.00003 -0.00386 -0.00362 0.01114 Item Value Threshold Converged? Maximum Force 0.031159 0.000450 NO RMS Force 0.007716 0.000300 NO Maximum Displacement 0.429555 0.001800 NO RMS Displacement 0.089553 0.001200 NO Predicted change in Energy=-1.158260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645943 2.858768 0.598362 2 1 0 0.509151 2.451311 -0.397876 3 1 0 1.481947 2.336143 1.049846 4 6 0 -0.595940 2.580082 1.466804 5 1 0 -0.673682 1.503912 1.582290 6 1 0 -0.464103 3.005540 2.455364 7 6 0 1.065071 4.317109 0.528463 8 1 0 1.938037 4.504824 -0.071814 9 6 0 0.504872 5.314268 1.179929 10 1 0 -0.391635 5.183397 1.752469 11 1 0 0.926470 6.300293 1.131866 12 6 0 -1.914985 3.056991 0.881887 13 1 0 -2.777998 2.852414 1.490085 14 6 0 -2.078066 3.629646 -0.290997 15 1 0 -1.250064 3.858261 -0.930905 16 1 0 -3.058649 3.899161 -0.633266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085000 0.000000 3 H 1.084379 1.747997 0.000000 4 C 1.540821 2.171369 2.133302 0.000000 5 H 2.131938 2.493535 2.371254 1.085138 0.000000 6 H 2.168455 3.065187 2.492125 1.084271 1.749591 7 C 1.518984 2.156004 2.090420 2.580059 3.471007 8 H 2.197303 2.522884 2.483811 3.534546 4.308435 9 C 2.527370 3.268946 3.137009 2.961394 4.008703 10 H 2.795072 3.591614 3.480064 2.626897 3.694201 11 H 3.493911 4.162803 4.003719 4.033594 5.076282 12 C 2.584188 2.807326 3.476634 1.519687 2.107949 13 H 3.538161 3.811907 4.313639 2.199109 2.501021 14 C 2.967395 2.844923 4.018047 2.527478 3.162316 15 H 2.632962 2.314836 3.701906 2.794750 3.491608 16 H 4.040214 3.857574 5.088508 3.495025 4.041531 6 7 8 9 10 6 H 0.000000 7 C 2.787747 0.000000 8 H 3.795359 1.075936 0.000000 9 C 2.809959 1.316266 2.067854 0.000000 10 H 2.289623 2.090607 3.035760 1.071753 0.000000 11 H 3.813231 2.077576 2.386592 1.073453 1.835758 12 C 2.140919 3.254772 4.225109 3.322625 2.756830 13 H 2.511836 4.223651 5.235549 4.115113 3.346200 14 C 3.246056 3.320154 4.116194 3.416597 3.071472 15 H 3.579341 2.774913 3.364531 3.107310 3.113419 16 H 4.131569 4.304574 5.064477 4.241330 3.801836 11 12 13 14 15 11 H 0.000000 12 C 4.319185 0.000000 13 H 5.073389 1.075430 0.000000 14 C 4.264285 1.315366 2.065491 0.000000 15 H 3.867278 2.090543 3.034387 1.071136 0.000000 16 H 4.976173 2.076754 2.383919 1.073001 1.833368 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 0.573368 1.036641 0.516437 2 1 0 0.168077 1.048296 1.522831 3 1 0 1.132807 1.955807 0.382123 4 6 0 -0.566283 1.034247 -0.520539 5 1 0 -1.100528 1.972802 -0.414603 6 1 0 -0.158219 1.002733 -1.524598 7 6 0 1.585684 -0.084834 0.358890 8 1 0 2.384213 -0.073086 1.079898 9 6 0 1.596073 -0.987614 -0.598939 10 1 0 0.798909 -1.066238 -1.310981 11 1 0 2.403519 -1.690901 -0.674560 12 6 0 -1.589893 -0.076682 -0.354680 13 1 0 -2.386213 -0.067493 -1.077409 14 6 0 -1.602463 -0.979260 0.602076 15 1 0 -0.829941 -1.032517 1.342147 16 1 0 -2.391539 -1.704393 0.655681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2115682 2.7085197 2.2592877 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1931257015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.686431575 A.U. after 13 cycles Convg = 0.2496D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086552 0.007179765 0.005573005 2 1 -0.000111383 0.000203388 0.000365336 3 1 0.001618564 -0.004313393 -0.001381292 4 6 -0.003739602 -0.000342353 -0.008047019 5 1 -0.000050887 -0.001539338 0.003394477 6 1 0.001149910 -0.000866710 0.000528338 7 6 -0.000678618 -0.001818546 0.001641835 8 1 0.000996968 -0.000140205 0.000215055 9 6 0.002527755 -0.000548901 -0.003218879 10 1 0.001766780 0.002388504 0.001520485 11 1 -0.002697840 0.001171619 0.000157433 12 6 0.003159499 -0.002684769 -0.000870002 13 1 -0.000410229 0.000306803 0.001285841 14 6 -0.002262998 -0.001063894 0.002181971 15 1 -0.001743041 0.001136573 -0.001240709 16 1 0.000561673 0.000931457 -0.002105875 ------------------------------------------------------------------- Cartesian Forces: Max 0.008047019 RMS 0.002448607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008913772 RMS 0.002388840 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.84D-03 DEPred=-1.16D-02 R= 8.49D-01 SS= 1.41D+00 RLast= 4.95D-01 DXNew= 5.0454D-01 1.4842D+00 Trust test= 8.49D-01 RLast= 4.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 40532829 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00325 0.01267 0.01325 Eigenvalues --- 0.02681 0.02682 0.02688 0.02920 0.03673 Eigenvalues --- 0.04839 0.05269 0.05304 0.09609 0.09656 Eigenvalues --- 0.13027 0.13233 0.15259 0.15985 0.16000 Eigenvalues --- 0.16000 0.16085 0.16155 0.21627 0.22005 Eigenvalues --- 0.22059 0.26378 0.28504 0.28531 0.36320 Eigenvalues --- 0.37054 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37312 0.51295 Eigenvalues --- 0.53947 0.93851 RFO step: Lambda=-3.48312648D-03 EMin= 2.36540817D-03 Quartic linear search produced a step of 0.03917. Iteration 1 RMS(Cart)= 0.16455102 RMS(Int)= 0.00990357 Iteration 2 RMS(Cart)= 0.02246214 RMS(Int)= 0.00036767 Iteration 3 RMS(Cart)= 0.00026348 RMS(Int)= 0.00033899 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00033899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05035 -0.00040 0.00077 0.00710 0.00787 2.05822 R2 2.04918 0.00275 0.00074 0.01549 0.01623 2.06541 R3 2.91173 0.00069 -0.00100 0.00427 0.00327 2.91501 R4 2.87046 0.00152 -0.00281 -0.00345 -0.00626 2.86420 R5 2.05061 0.00189 0.00077 0.01353 0.01430 2.06491 R6 2.04898 0.00028 0.00074 0.00857 0.00931 2.05828 R7 2.87179 0.00046 -0.00257 -0.00718 -0.00975 2.86204 R8 2.03323 0.00066 0.00034 0.00503 0.00537 2.03859 R9 2.48738 0.00084 -0.00207 -0.02002 -0.02209 2.46529 R10 2.02532 -0.00096 0.00066 -0.00274 -0.00208 2.02324 R11 2.02853 0.00001 0.00014 0.00199 0.00212 2.03065 R12 2.03227 0.00100 0.00031 0.00568 0.00599 2.03826 R13 2.48568 0.00190 -0.00200 -0.01875 -0.02075 2.46493 R14 2.02415 -0.00036 0.00048 -0.00116 -0.00068 2.02348 R15 2.02768 0.00039 0.00013 0.00277 0.00290 2.03058 A1 1.87391 0.00007 -0.00161 -0.02457 -0.02653 1.84738 A2 1.92621 -0.00344 0.00272 -0.03094 -0.02800 1.89821 A3 1.93166 -0.00284 0.00032 -0.02476 -0.02398 1.90767 A4 1.87501 -0.00174 -0.00086 -0.00172 -0.00392 1.87109 A5 1.84331 -0.00132 0.00086 0.00446 0.00419 1.84750 A6 2.00642 0.00891 -0.00165 0.07373 0.07165 2.07808 A7 1.87245 -0.00023 -0.00091 0.00185 0.00033 1.87278 A8 1.92293 -0.00343 0.00236 -0.02651 -0.02430 1.89863 A9 2.01073 0.00695 -0.00110 0.06625 0.06478 2.07551 A10 1.87636 -0.00039 -0.00152 -0.02737 -0.02921 1.84715 A11 1.86503 -0.00256 0.00149 -0.01047 -0.00976 1.85527 A12 1.91061 -0.00072 -0.00048 -0.00903 -0.00939 1.90122 A13 2.00099 -0.00327 -0.00139 -0.03955 -0.04154 1.95945 A14 2.19828 0.00641 -0.00007 0.05998 0.05932 2.25760 A15 2.08205 -0.00311 0.00141 -0.01672 -0.01591 2.06614 A16 2.12692 0.00203 0.00011 0.02001 0.02011 2.14703 A17 2.10198 0.00147 0.00078 0.01201 0.01276 2.11474 A18 2.05399 -0.00349 -0.00090 -0.03221 -0.03313 2.02086 A19 2.00332 -0.00342 -0.00158 -0.04079 -0.04273 1.96058 A20 2.19869 0.00580 0.00047 0.05648 0.05658 2.25526 A21 2.08014 -0.00236 0.00109 -0.01353 -0.01280 2.06734 A22 2.12914 0.00162 0.00043 0.01805 0.01844 2.14757 A23 2.10260 0.00156 0.00062 0.01266 0.01323 2.11583 A24 2.05134 -0.00318 -0.00106 -0.03096 -0.03206 2.01927 D1 1.12357 0.00081 0.00245 -0.04875 -0.04600 1.07757 D2 -3.12208 -0.00161 0.00142 -0.09445 -0.09271 3.06840 D3 -0.95032 -0.00006 0.00190 -0.07752 -0.07567 -1.02600 D4 -0.91427 0.00359 0.00336 -0.00173 0.00179 -0.91248 D5 1.12327 0.00116 0.00232 -0.04744 -0.04491 1.07836 D6 -2.98817 0.00271 0.00281 -0.03050 -0.02788 -3.01604 D7 -2.96002 0.00115 0.00391 -0.04981 -0.04604 -3.00606 D8 -0.92248 -0.00128 0.00288 -0.09551 -0.09274 -1.01522 D9 1.24927 0.00027 0.00336 -0.07858 -0.07571 1.17356 D10 -0.95422 0.00110 0.00203 -0.06087 -0.05901 -1.01323 D11 2.25378 0.00062 0.00330 -0.12592 -0.12254 2.13124 D12 1.06854 -0.00095 0.00077 -0.09955 -0.09920 0.96934 D13 -2.00664 -0.00143 0.00204 -0.16460 -0.16273 -2.16937 D14 3.13218 0.00105 -0.00066 -0.05684 -0.05728 3.07490 D15 0.05700 0.00058 0.00062 -0.12190 -0.12081 -0.06381 D16 3.13390 0.00101 -0.00048 -0.05433 -0.05500 3.07890 D17 0.04205 0.00071 0.00030 -0.10515 -0.10478 -0.06273 D18 1.05588 -0.00112 0.00026 -0.08956 -0.08942 0.96646 D19 -2.03596 -0.00142 0.00104 -0.14038 -0.13920 -2.17517 D20 -0.97110 0.00109 0.00147 -0.04704 -0.04565 -1.01675 D21 2.22023 0.00079 0.00225 -0.09786 -0.09543 2.12480 D22 -0.12015 0.00173 0.00572 0.11199 0.11789 -0.00226 D23 3.04803 0.00165 0.00707 0.12126 0.12851 -3.10665 D24 3.09065 0.00122 0.00709 0.04479 0.05170 -3.14083 D25 -0.02435 0.00114 0.00845 0.05406 0.06233 0.03797 D26 -0.05725 -0.00013 -0.00196 0.00365 0.00187 -0.05538 D27 3.10100 0.00013 -0.00100 0.02191 0.02109 3.12210 D28 3.13607 -0.00043 -0.00111 -0.04861 -0.04990 3.08617 D29 0.01114 -0.00017 -0.00014 -0.03036 -0.03068 -0.01953 Item Value Threshold Converged? Maximum Force 0.008914 0.000450 NO RMS Force 0.002389 0.000300 NO Maximum Displacement 0.553528 0.001800 NO RMS Displacement 0.174876 0.001200 NO Predicted change in Energy=-2.173046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689798 2.857420 0.672134 2 1 0 0.635999 2.444405 -0.334245 3 1 0 1.502831 2.323624 1.170749 4 6 0 -0.612410 2.508546 1.421809 5 1 0 -0.672499 1.418999 1.479088 6 1 0 -0.528639 2.856060 2.450675 7 6 0 1.130434 4.305649 0.596430 8 1 0 2.084864 4.417459 0.106205 9 6 0 0.527910 5.377471 1.032406 10 1 0 -0.419981 5.352432 1.529574 11 1 0 0.949579 6.353855 0.878830 12 6 0 -1.934376 2.977722 0.850783 13 1 0 -2.776971 2.623977 1.423736 14 6 0 -2.163120 3.720156 -0.197017 15 1 0 -1.381925 4.151176 -0.789064 16 1 0 -3.165130 3.963168 -0.499587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089163 0.000000 3 H 1.092967 1.740975 0.000000 4 C 1.542554 2.155543 2.138101 0.000000 5 H 2.139178 2.460041 2.376022 1.092705 0.000000 6 H 2.155875 3.046575 2.459384 1.089196 1.740638 7 C 1.515670 2.138890 2.096889 2.635970 3.516020 8 H 2.167995 2.487197 2.419950 3.556691 4.298676 9 C 2.550816 3.237637 3.208675 3.111704 4.160530 10 H 2.862149 3.611860 3.605501 2.852425 3.941853 11 H 3.512159 4.105323 4.078488 4.185814 5.229172 12 C 2.632998 2.880199 3.513490 1.514526 2.101599 13 H 3.554981 3.843320 4.297781 2.167637 2.425663 14 C 3.104655 3.079194 4.154550 2.548195 3.213504 15 H 2.846215 2.681779 3.937338 2.859781 3.621131 16 H 4.178048 4.096652 5.221876 3.510565 4.074452 6 7 8 9 10 6 H 0.000000 7 C 2.879593 0.000000 8 H 3.842512 1.078776 0.000000 9 C 3.079821 1.304574 2.050263 0.000000 10 H 2.663101 2.090526 3.028927 1.070654 0.000000 11 H 4.109792 2.075477 2.373910 1.074576 1.817143 12 C 2.133203 3.349798 4.333766 3.443057 2.897136 13 H 2.482633 4.333621 5.346953 4.319388 3.607086 14 C 3.229313 3.438002 4.315500 3.391139 2.946859 15 H 3.591842 2.873222 3.590409 2.910159 2.782883 16 H 4.108628 4.446394 5.304319 4.240968 3.685566 11 12 13 14 15 11 H 0.000000 12 C 4.440299 0.000000 13 H 5.300574 1.078600 0.000000 14 C 4.216955 1.304384 2.050674 0.000000 15 H 3.615187 2.090764 3.029022 1.070777 0.000000 16 H 4.954417 2.075900 2.375557 1.074536 1.816306 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 0.628332 1.075222 0.442597 2 1 0 0.326093 1.115311 1.488216 3 1 0 1.157347 2.011775 0.248715 4 6 0 -0.636890 1.074713 -0.439835 5 1 0 -1.165684 2.011971 -0.250290 6 1 0 -0.335004 1.110083 -1.485762 7 6 0 1.654207 -0.025369 0.259472 8 1 0 2.522517 0.117189 0.883549 9 6 0 1.617527 -1.068501 -0.523117 10 1 0 0.793727 -1.281610 -1.172916 11 1 0 2.413323 -1.790595 -0.524956 12 6 0 -1.655147 -0.031815 -0.259449 13 1 0 -2.523774 0.104701 -0.884131 14 6 0 -1.608879 -1.075970 0.520947 15 1 0 -0.762613 -1.309793 1.133910 16 1 0 -2.420830 -1.778708 0.559975 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1531462 2.6767262 2.0849879 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0976580686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.685051443 A.U. after 12 cycles Convg = 0.8036D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001257316 -0.003141980 0.000945497 2 1 0.000230793 0.002884345 0.000310145 3 1 -0.003332177 -0.000722424 -0.001923089 4 6 0.001966629 0.000431209 0.003192488 5 1 0.001566500 0.003122861 0.000516729 6 1 -0.001185305 0.000565994 -0.001247442 7 6 0.008073761 -0.012573046 -0.008678747 8 1 -0.000849022 0.000445181 -0.000646391 9 6 -0.008799013 0.012185896 0.005488976 10 1 -0.001452410 -0.001073769 0.000112907 11 1 0.001418227 -0.000782693 0.002127353 12 6 0.000885715 -0.008130751 0.014899026 13 1 -0.000127691 -0.000909863 -0.001305250 14 6 -0.001485133 0.009824196 -0.013332893 15 1 0.001711042 -0.001697503 -0.001083404 16 1 0.000120768 -0.000427652 0.000624097 ------------------------------------------------------------------- Cartesian Forces: Max 0.014899026 RMS 0.005016671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015400526 RMS 0.003536066 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 2 4 3 DE= 1.38D-03 DEPred=-2.17D-03 R=-6.35D-01 Trust test=-6.35D-01 RLast= 4.80D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00237 0.00633 0.01274 0.01837 Eigenvalues --- 0.02566 0.02683 0.02688 0.03119 0.03419 Eigenvalues --- 0.04810 0.05175 0.05437 0.10243 0.10283 Eigenvalues --- 0.13133 0.13887 0.15110 0.16000 0.16000 Eigenvalues --- 0.16001 0.16076 0.16100 0.21752 0.22001 Eigenvalues --- 0.22054 0.26420 0.28511 0.28521 0.36651 Eigenvalues --- 0.37076 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37282 0.53898 Eigenvalues --- 0.55587 0.93755 RFO step: Lambda=-1.78670763D-03 EMin= 2.27938934D-03 Quartic linear search produced a step of -0.66020. Iteration 1 RMS(Cart)= 0.16908063 RMS(Int)= 0.00990167 Iteration 2 RMS(Cart)= 0.01585388 RMS(Int)= 0.00048054 Iteration 3 RMS(Cart)= 0.00009178 RMS(Int)= 0.00047609 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05822 -0.00139 -0.00519 -0.00383 -0.00903 2.04919 R2 2.06541 -0.00300 -0.01071 0.00600 -0.00472 2.06069 R3 2.91501 -0.00244 -0.00216 -0.00944 -0.01161 2.90340 R4 2.86420 -0.00211 0.00413 -0.00971 -0.00558 2.85862 R5 2.06491 -0.00317 -0.00944 0.00269 -0.00675 2.05816 R6 2.05828 -0.00109 -0.00614 -0.00099 -0.00713 2.05115 R7 2.86204 -0.00131 0.00644 -0.01188 -0.00544 2.85660 R8 2.03859 -0.00041 -0.00354 0.00183 -0.00171 2.03688 R9 2.46529 0.01515 0.01459 0.01352 0.02811 2.49340 R10 2.02324 0.00136 0.00137 0.00273 0.00410 2.02735 R11 2.03065 -0.00046 -0.00140 -0.00099 -0.00240 2.02826 R12 2.03826 -0.00030 -0.00396 0.00315 -0.00081 2.03745 R13 2.46493 0.01540 0.01370 0.01730 0.03100 2.49593 R14 2.02348 0.00116 0.00045 0.00344 0.00388 2.02736 R15 2.03058 -0.00039 -0.00192 0.00062 -0.00129 2.02928 A1 1.84738 -0.00089 0.01752 -0.02415 -0.00616 1.84122 A2 1.89821 0.00320 0.01848 -0.01316 0.00369 1.90190 A3 1.90767 0.00153 0.01583 -0.03739 -0.02288 1.88479 A4 1.87109 0.00125 0.00259 0.01298 0.01707 1.88816 A5 1.84750 0.00327 -0.00277 0.06356 0.06213 1.90963 A6 2.07808 -0.00778 -0.04731 -0.00146 -0.04893 2.02915 A7 1.87278 0.00156 -0.00022 0.01788 0.01859 1.89137 A8 1.89863 0.00240 0.01604 -0.00915 0.00639 1.90502 A9 2.07551 -0.00727 -0.04277 -0.00753 -0.05010 2.02541 A10 1.84715 -0.00080 0.01928 -0.02804 -0.00866 1.83848 A11 1.85527 0.00221 0.00644 0.03205 0.03939 1.89466 A12 1.90122 0.00242 0.00620 -0.00697 -0.00140 1.89982 A13 1.95945 0.00382 0.02743 0.00223 0.02997 1.98942 A14 2.25760 -0.00684 -0.03916 -0.00532 -0.04417 2.21343 A15 2.06614 0.00302 0.01051 0.00324 0.01406 2.08020 A16 2.14703 -0.00118 -0.01327 0.00501 -0.00833 2.13870 A17 2.11474 0.00020 -0.00843 0.01757 0.00907 2.12382 A18 2.02086 0.00103 0.02187 -0.02208 -0.00027 2.02059 A19 1.96058 0.00366 0.02821 -0.00249 0.02594 1.98652 A20 2.25526 -0.00637 -0.03735 -0.00308 -0.04021 2.21505 A21 2.06734 0.00271 0.00845 0.00557 0.01425 2.08159 A22 2.14757 -0.00120 -0.01217 0.00418 -0.00798 2.13959 A23 2.11583 -0.00005 -0.00874 0.01572 0.00699 2.12282 A24 2.01927 0.00129 0.02117 -0.01987 0.00130 2.02058 D1 1.07757 0.00146 0.03037 0.15500 0.18503 1.26260 D2 3.06840 0.00251 0.06121 0.12695 0.18780 -3.02699 D3 -1.02600 0.00222 0.04996 0.10268 0.15269 -0.87330 D4 -0.91248 0.00030 -0.00118 0.18295 0.18156 -0.73092 D5 1.07836 0.00134 0.02965 0.15491 0.18433 1.26268 D6 -3.01604 0.00105 0.01840 0.13064 0.14922 -2.86682 D7 -3.00606 0.00019 0.03040 0.08878 0.11936 -2.88670 D8 -1.01522 0.00124 0.06123 0.06074 0.12212 -0.89310 D9 1.17356 0.00095 0.04998 0.03647 0.08702 1.26058 D10 -1.01323 -0.00055 0.03896 0.01771 0.05740 -0.95583 D11 2.13124 0.00046 0.08090 -0.04523 0.03619 2.16743 D12 0.96934 0.00079 0.06549 0.00465 0.07054 1.03988 D13 -2.16937 0.00179 0.10744 -0.05828 0.04934 -2.12004 D14 3.07490 -0.00003 0.03782 0.07258 0.10959 -3.09869 D15 -0.06381 0.00098 0.07976 0.00964 0.08839 0.02458 D16 3.07890 -0.00015 0.03631 0.06081 0.09691 -3.10738 D17 -0.06273 0.00100 0.06918 0.02137 0.09017 0.02744 D18 0.96646 0.00086 0.05904 0.01586 0.07518 1.04164 D19 -2.17517 0.00201 0.09190 -0.02358 0.06844 -2.10672 D20 -1.01675 -0.00045 0.03014 0.03545 0.06576 -0.95099 D21 2.12480 0.00069 0.06300 -0.00398 0.05902 2.18383 D22 -0.00226 -0.00094 -0.07783 0.07244 -0.00553 -0.00780 D23 -3.10665 -0.00278 -0.08484 0.05634 -0.02865 -3.13529 D24 -3.14083 0.00012 -0.03413 0.00625 -0.02774 3.11462 D25 0.03797 -0.00172 -0.04115 -0.00985 -0.05085 -0.01288 D26 -0.05538 0.00110 -0.00124 0.02027 0.01892 -0.03647 D27 3.12210 -0.00057 -0.01393 0.01968 0.00564 3.12773 D28 3.08617 0.00230 0.03295 -0.02122 0.01185 3.09802 D29 -0.01953 0.00063 0.02025 -0.02181 -0.00143 -0.02097 Item Value Threshold Converged? Maximum Force 0.015401 0.000450 NO RMS Force 0.003536 0.000300 NO Maximum Displacement 0.517982 0.001800 NO RMS Displacement 0.170023 0.001200 NO Predicted change in Energy=-1.383130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654571 2.865209 0.625564 2 1 0 0.493304 2.524230 -0.391108 3 1 0 1.471032 2.254136 1.011708 4 6 0 -0.602249 2.567319 1.457565 5 1 0 -0.653796 1.492968 1.628796 6 1 0 -0.490534 3.009955 2.442315 7 6 0 1.092557 4.312036 0.569180 8 1 0 1.952289 4.485469 -0.057388 9 6 0 0.523949 5.334696 1.178932 10 1 0 -0.347755 5.227197 1.794992 11 1 0 0.902596 6.333746 1.076389 12 6 0 -1.915232 3.023260 0.863201 13 1 0 -2.769219 2.826284 1.491183 14 6 0 -2.094045 3.620421 -0.301235 15 1 0 -1.279200 3.877071 -0.950178 16 1 0 -3.071900 3.898122 -0.647412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084387 0.000000 3 H 1.090471 1.731126 0.000000 4 C 1.536413 2.149345 2.143681 0.000000 5 H 2.145076 2.541526 2.339887 1.089132 0.000000 6 H 2.152395 3.038445 2.542762 1.085421 1.729080 7 C 1.512718 2.116011 2.138698 2.589523 3.481333 8 H 2.185346 2.467076 2.520600 3.535541 4.311608 9 C 2.534096 3.219422 3.227194 3.000722 4.043307 10 H 2.819788 3.576652 3.572200 2.693246 3.750433 11 H 3.506495 4.102862 4.119530 4.073797 5.114748 12 C 2.585602 2.761044 3.475686 1.511646 2.125829 13 H 3.531735 3.778665 4.305459 2.182648 2.504332 14 C 2.997365 2.811421 4.037367 2.535322 3.213315 15 H 2.691895 2.298806 3.747892 2.823286 3.567378 16 H 4.071114 3.829354 5.108190 3.507299 4.100380 6 7 8 9 10 6 H 0.000000 7 C 2.776729 0.000000 8 H 3.793816 1.077871 0.000000 9 C 2.833678 1.319449 2.071191 0.000000 10 H 2.314211 2.101103 3.044942 1.072825 0.000000 11 H 3.854108 2.093002 2.409032 1.073308 1.817751 12 C 2.126862 3.285450 4.235948 3.375207 2.860516 13 H 2.476044 4.239205 5.238665 4.151456 3.423473 14 C 3.235890 3.374965 4.144948 3.461723 3.166295 15 H 3.589275 2.850066 3.407307 3.147877 3.197872 16 H 4.122949 4.358225 5.092699 4.281286 3.892652 11 12 13 14 15 11 H 0.000000 12 C 4.352576 0.000000 13 H 5.094759 1.078172 0.000000 14 C 4.270813 1.320791 2.073470 0.000000 15 H 3.860370 2.102825 3.047057 1.072832 0.000000 16 H 4.969947 2.094091 2.411233 1.073851 1.818209 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 0.575277 1.034564 0.508236 2 1 0 0.166103 0.961006 1.509765 3 1 0 1.067418 2.006716 0.465295 4 6 0 -0.580171 1.036949 -0.504433 5 1 0 -1.089507 1.997600 -0.441714 6 1 0 -0.172799 0.993066 -1.509550 7 6 0 1.607282 -0.059144 0.343660 8 1 0 2.377654 -0.051687 1.097502 9 6 0 1.630481 -0.990336 -0.590841 10 1 0 0.877951 -1.062823 -1.352022 11 1 0 2.403580 -1.733994 -0.626623 12 6 0 -1.605298 -0.062411 -0.344452 13 1 0 -2.380998 -0.046759 -1.093118 14 6 0 -1.624972 -0.999403 0.586219 15 1 0 -0.859490 -1.088694 1.332566 16 1 0 -2.405513 -1.735747 0.627569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2023830 2.6645172 2.2114875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3527733646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.687162524 A.U. after 12 cycles Convg = 0.6197D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147451 -0.003219293 -0.001746594 2 1 -0.000284113 -0.001581191 -0.001690397 3 1 -0.000158309 0.003918147 0.000223866 4 6 0.002054550 0.000168325 0.002738324 5 1 -0.001195628 0.000839532 -0.001920334 6 1 -0.000027337 0.000835022 0.001032871 7 6 -0.001095897 0.004311631 0.001984913 8 1 0.000130924 0.000421256 0.001423370 9 6 0.002056709 -0.003511068 -0.000387268 10 1 0.000510453 -0.000295437 -0.000795537 11 1 0.001089141 -0.000326576 -0.000586895 12 6 -0.002750692 0.003309277 -0.004658489 13 1 -0.000225976 -0.000732103 -0.001968212 14 6 0.000723616 -0.002845054 0.004475620 15 1 -0.000436064 -0.000892927 0.000657953 16 1 -0.000243926 -0.000399541 0.001216809 ------------------------------------------------------------------- Cartesian Forces: Max 0.004658489 RMS 0.001911385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007475208 RMS 0.001779607 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 3 5 DE= -7.31D-04 DEPred=-1.38D-03 R= 5.28D-01 SS= 1.41D+00 RLast= 4.32D-01 DXNew= 4.2426D-01 1.2953D+00 Trust test= 5.28D-01 RLast= 4.32D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.01026 0.01269 0.01839 Eigenvalues --- 0.02645 0.02684 0.02699 0.03250 0.03575 Eigenvalues --- 0.05145 0.05205 0.05615 0.09812 0.09960 Eigenvalues --- 0.13190 0.13784 0.15269 0.15998 0.16000 Eigenvalues --- 0.16009 0.16025 0.16114 0.21727 0.22000 Eigenvalues --- 0.22114 0.26394 0.28515 0.28620 0.36660 Eigenvalues --- 0.37067 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37755 0.53921 Eigenvalues --- 0.59143 0.96960 RFO step: Lambda=-4.73745142D-04 EMin= 2.29320090D-03 Quartic linear search produced a step of -0.33603. Iteration 1 RMS(Cart)= 0.05176901 RMS(Int)= 0.00159582 Iteration 2 RMS(Cart)= 0.00174325 RMS(Int)= 0.00013383 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00013383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04919 0.00212 0.00039 0.00313 0.00352 2.05272 R2 2.06069 -0.00223 -0.00387 -0.00061 -0.00448 2.05621 R3 2.90340 0.00252 0.00280 0.00262 0.00542 2.90882 R4 2.85862 0.00129 0.00398 -0.00090 0.00307 2.86170 R5 2.05816 -0.00107 -0.00254 0.00018 -0.00235 2.05581 R6 2.05115 0.00127 -0.00073 0.00266 0.00193 2.05307 R7 2.85660 0.00219 0.00511 0.00016 0.00527 2.86187 R8 2.03688 -0.00066 -0.00123 0.00006 -0.00117 2.03571 R9 2.49340 -0.00560 -0.00202 -0.00396 -0.00598 2.48742 R10 2.02735 -0.00084 -0.00068 -0.00068 -0.00136 2.02599 R11 2.02826 0.00014 0.00009 0.00025 0.00035 2.02860 R12 2.03745 -0.00083 -0.00174 0.00010 -0.00164 2.03581 R13 2.49593 -0.00748 -0.00344 -0.00497 -0.00842 2.48752 R14 2.02736 -0.00094 -0.00108 -0.00058 -0.00166 2.02570 R15 2.02928 -0.00027 -0.00054 0.00004 -0.00050 2.02879 A1 1.84122 0.00067 0.01099 -0.00278 0.00806 1.84928 A2 1.90190 -0.00098 0.00817 0.00102 0.00905 1.91095 A3 1.88479 0.00088 0.01575 0.00149 0.01701 1.90180 A4 1.88816 0.00046 -0.00442 -0.00194 -0.00573 1.88243 A5 1.90963 -0.00385 -0.02229 -0.00980 -0.03170 1.87793 A6 2.02915 0.00267 -0.00764 0.01081 0.00342 2.03257 A7 1.89137 -0.00097 -0.00636 -0.00293 -0.00903 1.88233 A8 1.90502 -0.00094 0.00602 -0.00014 0.00578 1.91080 A9 2.02541 0.00417 -0.00493 0.01257 0.00773 2.03314 A10 1.83848 0.00113 0.01273 -0.00227 0.01042 1.84891 A11 1.89466 -0.00289 -0.00996 -0.00945 -0.01917 1.87549 A12 1.89982 -0.00074 0.00363 0.00079 0.00429 1.90411 A13 1.98942 -0.00013 0.00389 -0.00339 0.00060 1.99002 A14 2.21343 0.00172 -0.00509 0.00791 0.00292 2.21635 A15 2.08020 -0.00158 0.00062 -0.00432 -0.00360 2.07660 A16 2.13870 0.00026 -0.00396 0.00324 -0.00071 2.13798 A17 2.12382 -0.00140 -0.00734 0.00011 -0.00722 2.11660 A18 2.02059 0.00114 0.01122 -0.00330 0.00793 2.02852 A19 1.98652 0.00036 0.00564 -0.00278 0.00285 1.98937 A20 2.21505 0.00170 -0.00550 0.00808 0.00257 2.21762 A21 2.08159 -0.00205 -0.00049 -0.00522 -0.00572 2.07587 A22 2.13959 0.00019 -0.00351 0.00282 -0.00070 2.13889 A23 2.12282 -0.00138 -0.00679 -0.00016 -0.00696 2.11585 A24 2.02058 0.00119 0.01034 -0.00253 0.00779 2.02837 D1 1.26260 -0.00094 -0.04672 0.01939 -0.02740 1.23520 D2 -3.02699 -0.00062 -0.03195 0.01508 -0.01693 -3.04391 D3 -0.87330 0.00070 -0.02588 0.02531 -0.00054 -0.87385 D4 -0.73092 -0.00146 -0.06161 0.02316 -0.03853 -0.76945 D5 1.26268 -0.00114 -0.04685 0.01885 -0.02806 1.23463 D6 -2.86682 0.00018 -0.04078 0.02907 -0.01167 -2.87849 D7 -2.88670 0.00135 -0.02464 0.02995 0.00534 -2.88136 D8 -0.89310 0.00168 -0.00987 0.02564 0.01582 -0.87728 D9 1.26058 0.00300 -0.00380 0.03587 0.03220 1.29278 D10 -0.95583 0.00017 0.00054 -0.07564 -0.07513 -1.03097 D11 2.16743 0.00116 0.02902 -0.06332 -0.03435 2.13309 D12 1.03988 -0.00056 0.00963 -0.08318 -0.07327 0.96661 D13 -2.12004 0.00043 0.03810 -0.07086 -0.03249 -2.15252 D14 -3.09869 -0.00111 -0.01758 -0.08579 -0.10359 3.08091 D15 0.02458 -0.00012 0.01089 -0.07346 -0.06280 -0.03822 D16 -3.10738 -0.00104 -0.01408 -0.06983 -0.08399 3.09182 D17 0.02744 -0.00019 0.00491 -0.05436 -0.04953 -0.02209 D18 1.04164 -0.00042 0.00478 -0.06737 -0.06250 0.97914 D19 -2.10672 0.00043 0.02378 -0.05190 -0.02804 -2.13477 D20 -0.95099 0.00016 -0.00676 -0.06014 -0.06690 -1.01789 D21 2.18383 0.00101 0.01223 -0.04467 -0.03244 2.15139 D22 -0.00780 -0.00078 -0.03775 0.00503 -0.03273 -0.04052 D23 -3.13529 -0.00072 -0.03356 0.00076 -0.03280 3.11509 D24 3.11462 0.00027 -0.00805 0.01795 0.00990 3.12452 D25 -0.01288 0.00034 -0.00386 0.01367 0.00983 -0.00305 D26 -0.03647 -0.00001 -0.00698 0.00037 -0.00661 -0.04308 D27 3.12773 -0.00030 -0.00898 -0.00648 -0.01547 3.11227 D28 3.09802 0.00090 0.01279 0.01661 0.02940 3.12742 D29 -0.02097 0.00060 0.01079 0.00975 0.02054 -0.00042 Item Value Threshold Converged? Maximum Force 0.007475 0.000450 NO RMS Force 0.001780 0.000300 NO Maximum Displacement 0.196943 0.001800 NO RMS Displacement 0.051795 0.001200 NO Predicted change in Energy=-4.966059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653202 2.867325 0.616329 2 1 0 0.500171 2.514827 -0.399677 3 1 0 1.471238 2.273460 1.018950 4 6 0 -0.602243 2.572514 1.456763 5 1 0 -0.654053 1.497137 1.612888 6 1 0 -0.488929 3.012098 2.443818 7 6 0 1.112667 4.309632 0.572899 8 1 0 2.026472 4.462377 0.023264 9 6 0 0.531343 5.343495 1.143684 10 1 0 -0.386749 5.258576 1.690774 11 1 0 0.952001 6.328593 1.072880 12 6 0 -1.927190 3.010553 0.868416 13 1 0 -2.782079 2.741650 1.466279 14 6 0 -2.119947 3.636719 -0.273294 15 1 0 -1.311300 3.942393 -0.907123 16 1 0 -3.108237 3.880770 -0.614346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086251 0.000000 3 H 1.088100 1.736010 0.000000 4 C 1.539280 2.159864 2.140195 0.000000 5 H 2.139968 2.533445 2.339295 1.087886 0.000000 6 H 2.159893 3.051402 2.533394 1.086440 1.735747 7 C 1.514345 2.131285 2.115072 2.596094 3.480374 8 H 2.186730 2.510264 2.468002 3.540712 4.301717 9 C 2.534634 3.222468 3.213110 3.010211 4.052134 10 H 2.820286 3.561568 3.579717 2.704834 3.771730 11 H 3.504011 4.113075 4.088596 4.083034 5.119960 12 C 2.596630 2.783143 3.480701 1.514435 2.113184 13 H 3.541097 3.782381 4.302326 2.186409 2.469576 14 C 3.012267 2.853004 4.052774 2.535558 3.206921 15 H 2.708494 2.361540 3.773276 2.822638 3.572353 16 H 4.085346 3.864258 5.120809 3.504430 4.082315 6 7 8 9 10 6 H 0.000000 7 C 2.783710 0.000000 8 H 3.780163 1.077251 0.000000 9 C 2.857747 1.316285 2.065700 0.000000 10 H 2.371536 2.097233 3.039433 1.072106 0.000000 11 H 3.867155 2.086145 2.395609 1.073491 1.821806 12 C 2.133187 3.318986 4.295756 3.400409 2.846549 13 H 2.507441 4.292522 5.307105 4.225214 3.481799 14 C 3.230026 3.408614 4.238213 3.456914 3.080903 15 H 3.573590 2.863729 3.503816 3.092609 3.055520 16 H 4.119191 4.405621 5.206731 4.298463 3.823405 11 12 13 14 15 11 H 0.000000 12 C 4.397833 0.000000 13 H 5.192713 1.077304 0.000000 14 C 4.300609 1.316337 2.065353 0.000000 15 H 3.838866 2.097662 3.039410 1.071955 0.000000 16 H 5.032306 2.085841 2.394363 1.073589 1.821674 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 0.583799 1.032814 0.503351 2 1 0 0.188443 0.979849 1.513711 3 1 0 1.089325 1.993552 0.429946 4 6 0 -0.579983 1.033673 -0.504118 5 1 0 -1.087579 1.992740 -0.426434 6 1 0 -0.184269 0.986643 -1.514836 7 6 0 1.628603 -0.048990 0.326359 8 1 0 2.454521 0.022304 1.014288 9 6 0 1.627472 -1.011813 -0.571181 10 1 0 0.827581 -1.144474 -1.272599 11 1 0 2.432052 -1.720059 -0.629673 12 6 0 -1.624793 -0.048752 -0.330210 13 1 0 -2.444926 0.018524 -1.025508 14 6 0 -1.633905 -1.004442 0.574950 15 1 0 -0.842262 -1.132681 1.286246 16 1 0 -2.440050 -1.711336 0.629947 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2475507 2.6442953 2.1787251 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0667561344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.687657049 A.U. after 11 cycles Convg = 0.3261D-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 -0.000039242 -0.000109363 -0.000174560 2 1 -0.000464489 -0.000363284 -0.000220014 3 1 0.000016704 0.000585465 -0.000100716 4 6 0.000084930 0.000055534 0.000146174 5 1 -0.000323621 0.000104001 -0.000113691 6 1 0.000343122 0.000369956 0.000012095 7 6 0.000295517 0.000520407 0.001094745 8 1 -0.000161423 0.000118549 -0.000028147 9 6 0.000461075 -0.000380072 0.000367264 10 1 0.000241554 0.000018695 -0.000140046 11 1 0.000089204 0.000022916 -0.000283764 12 6 -0.000385864 -0.000648475 -0.001095118 13 1 0.000045288 0.000297489 -0.000021467 14 6 -0.000094210 -0.000678894 0.000194550 15 1 -0.000049909 0.000013201 0.000153196 16 1 -0.000058637 0.000073874 0.000209499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095118 RMS 0.000350927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001117833 RMS 0.000424150 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 6 DE= -4.95D-04 DEPred=-4.97D-04 R= 9.96D-01 SS= 1.41D+00 RLast= 2.43D-01 DXNew= 7.1352D-01 7.2868D-01 Trust test= 9.96D-01 RLast= 2.43D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00239 0.01220 0.01286 0.01908 Eigenvalues --- 0.02660 0.02685 0.02695 0.03297 0.03574 Eigenvalues --- 0.05108 0.05210 0.05653 0.09861 0.10030 Eigenvalues --- 0.13125 0.13822 0.15303 0.15998 0.16000 Eigenvalues --- 0.16014 0.16049 0.16108 0.21772 0.22009 Eigenvalues --- 0.22163 0.26302 0.28516 0.28688 0.36681 Eigenvalues --- 0.37075 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37251 0.37415 0.53941 Eigenvalues --- 0.59098 0.86723 RFO step: Lambda=-8.48910613D-05 EMin= 2.17648386D-03 Quartic linear search produced a step of 0.01185. Iteration 1 RMS(Cart)= 0.01407673 RMS(Int)= 0.00009867 Iteration 2 RMS(Cart)= 0.00023744 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05272 0.00039 0.00004 0.00112 0.00116 2.05388 R2 2.05621 -0.00034 -0.00005 -0.00141 -0.00147 2.05475 R3 2.90882 0.00016 0.00006 -0.00053 -0.00046 2.90836 R4 2.86170 0.00054 0.00004 0.00007 0.00010 2.86180 R5 2.05581 -0.00010 -0.00003 -0.00065 -0.00067 2.05513 R6 2.05307 0.00020 0.00002 0.00054 0.00056 2.05364 R7 2.86187 0.00042 0.00006 0.00002 0.00008 2.86195 R8 2.03571 -0.00011 -0.00001 -0.00044 -0.00045 2.03526 R9 2.48742 -0.00064 -0.00007 -0.00109 -0.00116 2.48626 R10 2.02599 -0.00028 -0.00002 -0.00021 -0.00023 2.02576 R11 2.02860 0.00007 0.00000 0.00008 0.00008 2.02869 R12 2.03581 -0.00012 -0.00002 -0.00045 -0.00047 2.03534 R13 2.48752 -0.00074 -0.00010 -0.00124 -0.00134 2.48617 R14 2.02570 -0.00012 -0.00002 0.00008 0.00006 2.02576 R15 2.02879 0.00000 -0.00001 -0.00010 -0.00011 2.02868 A1 1.84928 0.00021 0.00010 0.00211 0.00221 1.85149 A2 1.91095 -0.00089 0.00011 -0.00124 -0.00113 1.90982 A3 1.90180 0.00055 0.00020 0.00490 0.00510 1.90690 A4 1.88243 0.00028 -0.00007 0.00196 0.00187 1.88430 A5 1.87793 -0.00112 -0.00038 -0.00450 -0.00488 1.87305 A6 2.03257 0.00090 0.00004 -0.00287 -0.00284 2.02973 A7 1.88233 0.00020 -0.00011 0.00236 0.00225 1.88458 A8 1.91080 -0.00077 0.00007 -0.00195 -0.00188 1.90891 A9 2.03314 0.00085 0.00009 -0.00250 -0.00241 2.03073 A10 1.84891 0.00024 0.00012 0.00285 0.00298 1.85189 A11 1.87549 -0.00093 -0.00023 -0.00246 -0.00269 1.87280 A12 1.90411 0.00036 0.00005 0.00222 0.00227 1.90637 A13 1.99002 -0.00030 0.00001 0.00193 0.00192 1.99194 A14 2.21635 0.00084 0.00003 -0.00100 -0.00098 2.21537 A15 2.07660 -0.00054 -0.00004 -0.00072 -0.00078 2.07582 A16 2.13798 0.00014 -0.00001 -0.00036 -0.00038 2.13760 A17 2.11660 -0.00029 -0.00009 -0.00099 -0.00108 2.11552 A18 2.02852 0.00015 0.00009 0.00124 0.00133 2.02985 A19 1.98937 -0.00016 0.00003 0.00224 0.00223 1.99161 A20 2.21762 0.00055 0.00003 -0.00147 -0.00148 2.21614 A21 2.07587 -0.00039 -0.00007 -0.00038 -0.00048 2.07539 A22 2.13889 0.00003 -0.00001 -0.00076 -0.00078 2.13811 A23 2.11585 -0.00018 -0.00008 -0.00066 -0.00076 2.11509 A24 2.02837 0.00015 0.00009 0.00130 0.00138 2.02975 D1 1.23520 -0.00007 -0.00032 0.02774 0.02742 1.26261 D2 -3.04391 -0.00007 -0.00020 0.03137 0.03117 -3.01274 D3 -0.87385 0.00042 -0.00001 0.03081 0.03080 -0.84304 D4 -0.76945 -0.00001 -0.00046 0.02483 0.02438 -0.74507 D5 1.23463 -0.00001 -0.00033 0.02846 0.02813 1.26276 D6 -2.87849 0.00048 -0.00014 0.02790 0.02777 -2.85073 D7 -2.88136 0.00062 0.00006 0.03113 0.03120 -2.85016 D8 -0.87728 0.00062 0.00019 0.03476 0.03495 -0.84234 D9 1.29278 0.00111 0.00038 0.03420 0.03458 1.32737 D10 -1.03097 0.00016 -0.00089 -0.00700 -0.00788 -1.03885 D11 2.13309 0.00022 -0.00041 -0.01832 -0.01873 2.11436 D12 0.96661 0.00011 -0.00087 -0.00440 -0.00528 0.96133 D13 -2.15252 0.00017 -0.00038 -0.01573 -0.01612 -2.16865 D14 3.08091 0.00022 -0.00123 -0.00726 -0.00848 3.07243 D15 -0.03822 0.00028 -0.00074 -0.01858 -0.01932 -0.05755 D16 3.09182 0.00023 -0.00100 -0.01104 -0.01203 3.07979 D17 -0.02209 0.00020 -0.00059 -0.02807 -0.02866 -0.05075 D18 0.97914 0.00013 -0.00074 -0.01055 -0.01128 0.96786 D19 -2.13477 0.00009 -0.00033 -0.02758 -0.02792 -2.16268 D20 -1.01789 0.00014 -0.00079 -0.01372 -0.01451 -1.03239 D21 2.15139 0.00011 -0.00038 -0.03075 -0.03114 2.12025 D22 -0.04052 -0.00003 -0.00039 0.00255 0.00216 -0.03836 D23 3.11509 0.00014 -0.00039 0.01174 0.01135 3.12643 D24 3.12452 0.00003 0.00012 -0.00930 -0.00918 3.11534 D25 -0.00305 0.00020 0.00012 -0.00012 0.00000 -0.00305 D26 -0.04308 -0.00005 -0.00008 0.00421 0.00413 -0.03895 D27 3.11227 0.00016 -0.00018 0.01478 0.01459 3.12685 D28 3.12742 -0.00009 0.00035 -0.01360 -0.01325 3.11417 D29 -0.00042 0.00012 0.00024 -0.00304 -0.00279 -0.00322 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.051287 0.001800 NO RMS Displacement 0.014131 0.001200 NO Predicted change in Energy=-4.308320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648400 2.869440 0.610325 2 1 0 0.482908 2.524828 -0.407088 3 1 0 1.465844 2.269191 1.002450 4 6 0 -0.602597 2.579773 1.458694 5 1 0 -0.649230 1.507267 1.632697 6 1 0 -0.489054 3.039237 2.436957 7 6 0 1.119907 4.308246 0.579848 8 1 0 2.034561 4.460319 0.031909 9 6 0 0.540537 5.342271 1.150914 10 1 0 -0.382619 5.259909 1.689569 11 1 0 0.964497 6.326083 1.081271 12 6 0 -1.930645 2.997574 0.862563 13 1 0 -2.785592 2.724335 1.457926 14 6 0 -2.123695 3.627598 -0.276154 15 1 0 -1.314222 3.948107 -0.901602 16 1 0 -3.112635 3.867942 -0.617774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086865 0.000000 3 H 1.087324 1.737329 0.000000 4 C 1.539036 2.159279 2.140810 0.000000 5 H 2.141169 2.545170 2.334796 1.087530 0.000000 6 H 2.158522 3.049249 2.544093 1.086738 1.737649 7 C 1.514401 2.135506 2.110926 2.593647 3.476179 8 H 2.187900 2.519220 2.463013 3.539318 4.299509 9 C 2.533528 3.220042 3.212795 3.005475 4.044121 10 H 2.818175 3.553276 3.582365 2.699041 3.762531 11 H 3.502869 4.110557 4.088513 4.078366 5.111671 12 C 2.594517 2.767804 3.476528 1.514477 2.110959 13 H 3.540026 3.768444 4.299920 2.187776 2.464922 14 C 3.007518 2.833306 4.045354 2.534043 3.211474 15 H 2.702098 2.345196 3.764696 2.819529 3.580864 16 H 4.080517 3.843992 5.113081 3.503054 4.087270 6 7 8 9 10 6 H 0.000000 7 C 2.765500 0.000000 8 H 3.764621 1.077013 0.000000 9 C 2.831595 1.315672 2.064490 0.000000 10 H 2.345485 2.096360 3.038082 1.071984 0.000000 11 H 3.841100 2.085005 2.393172 1.073536 1.822492 12 C 2.135097 3.332214 4.307258 3.418697 2.863299 13 H 2.516297 4.304964 5.317992 4.243934 3.501010 14 C 3.221675 3.423006 4.251990 3.474875 3.091901 15 H 3.557095 2.872173 3.513994 3.097845 3.050062 16 H 4.111120 4.420698 5.221745 4.318283 3.835934 11 12 13 14 15 11 H 0.000000 12 C 4.416860 0.000000 13 H 5.213217 1.077057 0.000000 14 C 4.319879 1.315627 2.064225 0.000000 15 H 3.844361 2.096608 3.038078 1.071988 0.000000 16 H 5.054919 2.084715 2.392347 1.073532 1.822436 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 0.577892 1.025831 0.509429 2 1 0 0.171086 0.960410 1.515164 3 1 0 1.078844 1.989000 0.449195 4 6 0 -0.575067 1.025924 -0.510039 5 1 0 -1.075577 1.989607 -0.450663 6 1 0 -0.167453 0.959353 -1.515234 7 6 0 1.634280 -0.043896 0.327385 8 1 0 2.458242 0.029109 1.017106 9 6 0 1.638702 -1.005947 -0.570072 10 1 0 0.837227 -1.145607 -1.268129 11 1 0 2.446260 -1.711095 -0.625703 12 6 0 -1.632663 -0.042875 -0.328921 13 1 0 -2.452477 0.027124 -1.023944 14 6 0 -1.642990 -1.001206 0.572394 15 1 0 -0.845733 -1.139262 1.275586 16 1 0 -2.451341 -1.705629 0.625567 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2837526 2.6249391 2.1734013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0396673416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.687687022 A.U. after 9 cycles Convg = 0.7687D-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 0.000370546 -0.000085075 0.000162844 2 1 0.000071180 0.000120166 0.000181853 3 1 0.000121210 -0.000199691 -0.000024030 4 6 -0.000232237 -0.000537033 -0.000072819 5 1 0.000068590 -0.000042339 0.000151492 6 1 -0.000094623 -0.000109084 -0.000099423 7 6 -0.000380156 0.000176923 -0.000591038 8 1 0.000166183 -0.000098680 0.000146114 9 6 -0.000051878 0.000402310 0.000010802 10 1 0.000247243 0.000135997 0.000169433 11 1 0.000122225 -0.000007186 0.000159439 12 6 0.000023653 0.000640249 0.000377994 13 1 0.000013415 -0.000307894 -0.000060773 14 6 -0.000233318 0.000322953 -0.000218319 15 1 -0.000174937 -0.000236758 -0.000154560 16 1 -0.000037095 -0.000174859 -0.000139008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640249 RMS 0.000232921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000992974 RMS 0.000330112 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 DE= -3.00D-05 DEPred=-4.31D-05 R= 6.96D-01 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.2000D+00 3.4440D-01 Trust test= 6.96D-01 RLast= 1.15D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 0 0 Eigenvalues --- 0.00216 0.00247 0.01227 0.01326 0.01999 Eigenvalues --- 0.02656 0.02688 0.03083 0.03438 0.03789 Eigenvalues --- 0.05201 0.05221 0.05540 0.09834 0.09976 Eigenvalues --- 0.13128 0.14364 0.15269 0.15996 0.16000 Eigenvalues --- 0.16010 0.16052 0.16148 0.21768 0.21984 Eigenvalues --- 0.22269 0.26414 0.28532 0.28719 0.36672 Eigenvalues --- 0.37023 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37259 0.37543 0.53949 Eigenvalues --- 0.60928 0.72753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.15192542D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77188 0.22812 Iteration 1 RMS(Cart)= 0.00581834 RMS(Int)= 0.00001602 Iteration 2 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05388 -0.00022 -0.00026 0.00018 -0.00008 2.05379 R2 2.05475 0.00019 0.00033 -0.00016 0.00018 2.05492 R3 2.90836 0.00051 0.00011 0.00048 0.00058 2.90894 R4 2.86180 0.00061 -0.00002 0.00052 0.00050 2.86230 R5 2.05513 0.00006 0.00015 -0.00008 0.00008 2.05521 R6 2.05364 -0.00015 -0.00013 0.00008 -0.00005 2.05359 R7 2.86195 0.00050 -0.00002 0.00029 0.00027 2.86222 R8 2.03526 0.00005 0.00010 -0.00003 0.00007 2.03533 R9 2.48626 0.00043 0.00026 -0.00008 0.00019 2.48645 R10 2.02576 -0.00014 0.00005 -0.00008 -0.00003 2.02573 R11 2.02869 0.00003 -0.00002 0.00010 0.00008 2.02877 R12 2.03534 0.00003 0.00011 -0.00006 0.00004 2.03538 R13 2.48617 0.00047 0.00031 -0.00001 0.00029 2.48647 R14 2.02576 -0.00011 -0.00001 0.00006 0.00005 2.02581 R15 2.02868 0.00004 0.00002 0.00005 0.00007 2.02875 A1 1.85149 0.00008 -0.00050 0.00018 -0.00033 1.85117 A2 1.90982 -0.00036 0.00026 -0.00140 -0.00115 1.90867 A3 1.90690 -0.00023 -0.00116 -0.00007 -0.00124 1.90566 A4 1.88430 -0.00016 -0.00043 0.00167 0.00124 1.88555 A5 1.87305 -0.00039 0.00111 -0.00005 0.00107 1.87412 A6 2.02973 0.00099 0.00065 -0.00023 0.00042 2.03015 A7 1.88458 -0.00012 -0.00051 0.00176 0.00125 1.88583 A8 1.90891 -0.00023 0.00043 -0.00110 -0.00067 1.90824 A9 2.03073 0.00072 0.00055 -0.00076 -0.00021 2.03052 A10 1.85189 0.00002 -0.00068 0.00022 -0.00046 1.85142 A11 1.87280 -0.00031 0.00061 0.00060 0.00122 1.87402 A12 1.90637 -0.00014 -0.00052 -0.00055 -0.00107 1.90530 A13 1.99194 -0.00057 -0.00044 -0.00066 -0.00110 1.99084 A14 2.21537 0.00099 0.00022 0.00146 0.00168 2.21705 A15 2.07582 -0.00042 0.00018 -0.00085 -0.00068 2.07514 A16 2.13760 0.00024 0.00009 0.00068 0.00076 2.13837 A17 2.11552 -0.00012 0.00025 -0.00042 -0.00018 2.11534 A18 2.02985 -0.00011 -0.00030 -0.00016 -0.00047 2.02938 A19 1.99161 -0.00049 -0.00051 -0.00048 -0.00100 1.99061 A20 2.21614 0.00079 0.00034 0.00082 0.00116 2.21730 A21 2.07539 -0.00030 0.00011 -0.00038 -0.00027 2.07512 A22 2.13811 0.00016 0.00018 0.00025 0.00042 2.13852 A23 2.11509 -0.00005 0.00017 -0.00003 0.00014 2.11523 A24 2.02975 -0.00010 -0.00031 -0.00009 -0.00041 2.02934 D1 1.26261 0.00009 -0.00625 0.01115 0.00489 1.26751 D2 -3.01274 -0.00007 -0.00711 0.01178 0.00467 -3.00808 D3 -0.84304 0.00009 -0.00703 0.00952 0.00249 -0.84055 D4 -0.74507 0.00026 -0.00556 0.01077 0.00521 -0.73986 D5 1.26276 0.00010 -0.00642 0.01140 0.00498 1.26774 D6 -2.85073 0.00027 -0.00633 0.00914 0.00281 -2.84792 D7 -2.85016 0.00023 -0.00712 0.00970 0.00258 -2.84758 D8 -0.84234 0.00007 -0.00797 0.01033 0.00235 -0.83998 D9 1.32737 0.00024 -0.00789 0.00807 0.00018 1.32755 D10 -1.03885 0.00008 0.00180 -0.00520 -0.00340 -1.04225 D11 2.11436 0.00037 0.00427 -0.00004 0.00423 2.11859 D12 0.96133 -0.00014 0.00120 -0.00505 -0.00385 0.95749 D13 -2.16865 0.00015 0.00368 0.00010 0.00378 -2.16486 D14 3.07243 0.00000 0.00193 -0.00307 -0.00114 3.07129 D15 -0.05755 0.00029 0.00441 0.00208 0.00649 -0.05105 D16 3.07979 -0.00006 0.00274 -0.00946 -0.00672 3.07307 D17 -0.05075 0.00026 0.00654 -0.00455 0.00199 -0.04876 D18 0.96786 -0.00015 0.00257 -0.01170 -0.00913 0.95873 D19 -2.16268 0.00017 0.00637 -0.00679 -0.00042 -2.16311 D20 -1.03239 0.00006 0.00331 -0.01199 -0.00868 -1.04108 D21 2.12025 0.00037 0.00710 -0.00708 0.00002 2.12027 D22 -0.03836 0.00006 -0.00049 0.00205 0.00156 -0.03680 D23 3.12643 -0.00032 -0.00259 -0.00367 -0.00626 3.12017 D24 3.11534 0.00036 0.00209 0.00743 0.00952 3.12486 D25 -0.00305 -0.00002 0.00000 0.00170 0.00170 -0.00135 D26 -0.03895 0.00008 -0.00094 0.00118 0.00024 -0.03871 D27 3.12685 -0.00036 -0.00333 -0.00552 -0.00885 3.11801 D28 3.11417 0.00041 0.00302 0.00631 0.00933 3.12349 D29 -0.00322 -0.00003 0.00064 -0.00040 0.00024 -0.00298 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.018932 0.001800 NO RMS Displacement 0.005813 0.001200 NO Predicted change in Energy=-1.392222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647384 2.870776 0.610042 2 1 0 0.479917 2.527311 -0.407390 3 1 0 1.465223 2.269398 0.999863 4 6 0 -0.603748 2.581188 1.458801 5 1 0 -0.649789 1.509195 1.636346 6 1 0 -0.490655 3.043483 2.435753 7 6 0 1.119073 4.309774 0.578359 8 1 0 2.034338 4.460021 0.030864 9 6 0 0.545069 5.344613 1.153582 10 1 0 -0.373906 5.264096 1.699588 11 1 0 0.973324 6.326762 1.086151 12 6 0 -1.931932 2.998239 0.862084 13 1 0 -2.786644 2.718978 1.455026 14 6 0 -2.126612 3.625611 -0.277999 15 1 0 -1.318301 3.944637 -0.905748 16 1 0 -3.116375 3.858037 -0.622818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086821 0.000000 3 H 1.087417 1.737155 0.000000 4 C 1.539345 2.158680 2.142073 0.000000 5 H 2.142395 2.547479 2.335871 1.087571 0.000000 6 H 2.158282 3.048263 2.546850 1.086712 1.737358 7 C 1.514665 2.134806 2.112018 2.594475 3.477276 8 H 2.187416 2.518662 2.462048 3.539564 4.299939 9 C 2.534911 3.221501 3.213606 3.008231 4.046131 10 H 2.821014 3.557859 3.583325 2.703479 3.765553 11 H 3.503820 4.112170 4.087984 4.081096 5.113331 12 C 2.594734 2.765927 3.477191 1.514621 2.112019 13 H 3.539715 3.765069 4.299728 2.187243 2.462235 14 C 3.008895 2.831431 4.046421 2.535036 3.213244 15 H 2.704573 2.343238 3.766402 2.821466 3.583368 16 H 4.081729 3.840646 5.113502 3.503823 4.087166 6 7 8 9 10 6 H 0.000000 7 C 2.764893 0.000000 8 H 3.763730 1.077049 0.000000 9 C 2.830528 1.315772 2.064201 0.000000 10 H 2.342369 2.096871 3.038226 1.071970 0.000000 11 H 3.839868 2.085026 2.392511 1.073576 1.822249 12 C 2.134423 3.333056 4.308020 3.424321 2.874537 13 H 2.517676 4.307413 5.319900 4.252662 3.515500 14 C 3.221751 3.425771 4.255014 3.484577 3.109254 15 H 3.558470 2.876924 3.518956 3.110132 3.069304 16 H 4.112512 4.425598 5.226809 4.332629 3.858977 11 12 13 14 15 11 H 0.000000 12 C 4.423775 0.000000 13 H 5.223938 1.077079 0.000000 14 C 4.332058 1.315783 2.064219 0.000000 15 H 3.859239 2.097008 3.038342 1.072014 0.000000 16 H 5.073541 2.084968 2.392407 1.073570 1.822257 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 0.576113 1.024881 0.510799 2 1 0 0.166550 0.956744 1.515188 3 1 0 1.076133 1.988876 0.454496 4 6 0 -0.575313 1.024884 -0.510867 5 1 0 -1.075413 1.989035 -0.454977 6 1 0 -0.165379 0.956218 -1.514949 7 6 0 1.633601 -0.044485 0.330830 8 1 0 2.456223 0.030564 1.021985 9 6 0 1.645608 -1.003278 -0.570183 10 1 0 0.850620 -1.140768 -1.276022 11 1 0 2.457022 -1.704049 -0.625808 12 6 0 -1.633006 -0.044298 -0.331395 13 1 0 -2.454522 0.030232 -1.023966 14 6 0 -1.646876 -1.001980 0.570790 15 1 0 -0.852553 -1.139834 1.277373 16 1 0 -2.459448 -1.701364 0.626841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2869839 2.6166704 2.1701089 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9445362620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.687701816 A.U. after 9 cycles Convg = 0.4113D-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 -0.000062068 -0.000043741 -0.000175308 2 1 0.000121298 0.000023865 0.000135286 3 1 0.000057281 -0.000022144 0.000061011 4 6 0.000011008 0.000111642 0.000149588 5 1 0.000005381 0.000028931 -0.000044544 6 1 -0.000042946 -0.000166466 0.000002389 7 6 0.000076058 0.000026771 0.000018978 8 1 -0.000029586 -0.000020431 -0.000155268 9 6 0.000158642 0.000150071 0.000350246 10 1 0.000024519 0.000108582 -0.000106130 11 1 0.000018406 -0.000013499 -0.000023040 12 6 -0.000097340 -0.000099808 -0.000065804 13 1 0.000000240 0.000043564 0.000082519 14 6 -0.000107858 -0.000219479 -0.000329673 15 1 -0.000123765 0.000018692 0.000035075 16 1 -0.000009271 0.000073450 0.000064677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350246 RMS 0.000111785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000710996 RMS 0.000208341 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 DE= -1.48D-05 DEPred=-1.39D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 2.75D-02 DXNew= 1.2000D+00 8.2392D-02 Trust test= 1.06D+00 RLast= 2.75D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00241 0.00287 0.01213 0.01306 0.01898 Eigenvalues --- 0.02639 0.02687 0.03252 0.03639 0.04483 Eigenvalues --- 0.05207 0.05232 0.05487 0.09834 0.09897 Eigenvalues --- 0.13156 0.14528 0.15259 0.15890 0.16000 Eigenvalues --- 0.16002 0.16035 0.16095 0.20956 0.21994 Eigenvalues --- 0.22184 0.26435 0.28539 0.28670 0.36548 Eigenvalues --- 0.36810 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37293 0.37586 0.49573 Eigenvalues --- 0.53957 0.61479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.88980079D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09414 -0.06726 -0.02688 Iteration 1 RMS(Cart)= 0.00468595 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05379 -0.00015 0.00002 -0.00028 -0.00026 2.05353 R2 2.05492 0.00008 -0.00002 0.00007 0.00005 2.05497 R3 2.90894 0.00028 0.00004 0.00062 0.00066 2.90960 R4 2.86230 0.00031 0.00005 0.00020 0.00025 2.86256 R5 2.05521 -0.00004 -0.00001 -0.00020 -0.00021 2.05501 R6 2.05359 -0.00007 0.00001 -0.00010 -0.00009 2.05350 R7 2.86222 0.00033 0.00003 0.00038 0.00041 2.86263 R8 2.03533 0.00005 -0.00001 0.00014 0.00013 2.03546 R9 2.48645 0.00020 -0.00001 0.00035 0.00033 2.48678 R10 2.02573 -0.00008 -0.00001 0.00006 0.00005 2.02578 R11 2.02877 0.00000 0.00001 -0.00001 0.00000 2.02877 R12 2.03538 0.00003 -0.00001 0.00009 0.00008 2.03546 R13 2.48647 0.00017 -0.00001 0.00033 0.00032 2.48679 R14 2.02581 -0.00011 0.00001 -0.00005 -0.00005 2.02577 R15 2.02875 0.00000 0.00000 0.00000 0.00000 2.02876 A1 1.85117 0.00007 0.00003 -0.00043 -0.00040 1.85076 A2 1.90867 -0.00021 -0.00014 0.00067 0.00054 1.90921 A3 1.90566 -0.00013 0.00002 -0.00079 -0.00077 1.90490 A4 1.88555 -0.00014 0.00017 -0.00010 0.00007 1.88562 A5 1.87412 -0.00035 -0.00003 -0.00001 -0.00004 1.87408 A6 2.03015 0.00071 -0.00004 0.00055 0.00052 2.03067 A7 1.88583 -0.00014 0.00018 -0.00046 -0.00028 1.88555 A8 1.90824 -0.00017 -0.00011 0.00105 0.00094 1.90918 A9 2.03052 0.00061 -0.00008 0.00037 0.00029 2.03080 A10 1.85142 0.00004 0.00004 -0.00079 -0.00076 1.85066 A11 1.87402 -0.00032 0.00004 -0.00017 -0.00013 1.87389 A12 1.90530 -0.00007 -0.00004 -0.00015 -0.00019 1.90512 A13 1.99084 -0.00033 -0.00005 -0.00090 -0.00096 1.98988 A14 2.21705 0.00055 0.00013 0.00110 0.00123 2.21828 A15 2.07514 -0.00022 -0.00008 -0.00019 -0.00028 2.07486 A16 2.13837 0.00014 0.00006 0.00061 0.00067 2.13904 A17 2.11534 -0.00010 -0.00005 -0.00037 -0.00041 2.11493 A18 2.02938 -0.00004 -0.00001 -0.00027 -0.00028 2.02910 A19 1.99061 -0.00028 -0.00003 -0.00078 -0.00081 1.98980 A20 2.21730 0.00049 0.00007 0.00101 0.00107 2.21837 A21 2.07512 -0.00021 -0.00004 -0.00023 -0.00027 2.07485 A22 2.13852 0.00010 0.00002 0.00043 0.00045 2.13897 A23 2.11523 -0.00008 -0.00001 -0.00027 -0.00028 2.11495 A24 2.02934 -0.00003 0.00000 -0.00019 -0.00019 2.02915 D1 1.26751 0.00000 0.00120 -0.00098 0.00022 1.26773 D2 -3.00808 -0.00012 0.00128 -0.00161 -0.00034 -3.00841 D3 -0.84055 0.00011 0.00106 -0.00065 0.00041 -0.84014 D4 -0.73986 0.00010 0.00115 -0.00076 0.00038 -0.73948 D5 1.26774 -0.00001 0.00122 -0.00140 -0.00018 1.26756 D6 -2.84792 0.00021 0.00101 -0.00044 0.00057 -2.84734 D7 -2.84758 0.00019 0.00108 -0.00105 0.00003 -2.84755 D8 -0.83998 0.00007 0.00116 -0.00169 -0.00053 -0.84051 D9 1.32755 0.00030 0.00095 -0.00072 0.00022 1.32777 D10 -1.04225 0.00018 -0.00053 0.00590 0.00537 -1.03688 D11 2.11859 0.00022 -0.00011 0.00571 0.00560 2.12419 D12 0.95749 0.00002 -0.00050 0.00499 0.00449 0.96197 D13 -2.16486 0.00006 -0.00008 0.00480 0.00472 -2.16014 D14 3.07129 0.00004 -0.00033 0.00523 0.00489 3.07619 D15 -0.05105 0.00008 0.00009 0.00503 0.00512 -0.04593 D16 3.07307 0.00002 -0.00096 0.00600 0.00505 3.07812 D17 -0.04876 0.00005 -0.00058 0.00596 0.00538 -0.04338 D18 0.95873 0.00004 -0.00116 0.00649 0.00532 0.96405 D19 -2.16311 0.00007 -0.00079 0.00644 0.00565 -2.15745 D20 -1.04108 0.00019 -0.00121 0.00758 0.00637 -1.03470 D21 2.12027 0.00022 -0.00083 0.00754 0.00670 2.12698 D22 -0.03680 -0.00010 0.00021 -0.00188 -0.00168 -0.03848 D23 3.12017 -0.00002 -0.00028 0.00025 -0.00003 3.12014 D24 3.12486 -0.00006 0.00065 -0.00208 -0.00143 3.12343 D25 -0.00135 0.00003 0.00016 0.00005 0.00021 -0.00114 D26 -0.03871 -0.00004 0.00013 -0.00016 -0.00003 -0.03874 D27 3.11801 0.00007 -0.00044 0.00217 0.00172 3.11973 D28 3.12349 -0.00001 0.00052 -0.00020 0.00032 3.12381 D29 -0.00298 0.00010 -0.00005 0.00212 0.00207 -0.00091 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.015211 0.001800 NO RMS Displacement 0.004685 0.001200 NO Predicted change in Energy=-5.353902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647314 2.872073 0.610226 2 1 0 0.481049 2.529414 -0.407528 3 1 0 1.465051 2.270487 1.000015 4 6 0 -0.604548 2.581708 1.458276 5 1 0 -0.650131 1.509698 1.635165 6 1 0 -0.492871 3.042773 2.435921 7 6 0 1.119270 4.311134 0.578996 8 1 0 2.032405 4.461074 0.027737 9 6 0 0.549119 5.346218 1.158001 10 1 0 -0.368252 5.267252 1.706969 11 1 0 0.978658 6.327729 1.089459 12 6 0 -1.932897 2.998305 0.861057 13 1 0 -2.786933 2.722390 1.456606 14 6 0 -2.129223 3.620997 -0.281502 15 1 0 -1.322169 3.936588 -0.912554 16 1 0 -3.119477 3.854278 -0.624338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086683 0.000000 3 H 1.087445 1.736801 0.000000 4 C 1.539694 2.159277 2.142452 0.000000 5 H 2.142412 2.547937 2.335853 1.087462 0.000000 6 H 2.159241 3.049141 2.547884 1.086666 1.736739 7 C 1.514799 2.134263 2.112123 2.595303 3.477689 8 H 2.186938 2.515446 2.462902 3.540053 4.300052 9 C 2.535960 3.223336 3.213100 3.010586 4.047811 10 H 2.823315 3.562045 3.583489 2.707366 3.768797 11 H 3.504428 4.112879 4.087272 4.083533 5.115093 12 C 2.595445 2.767002 3.477798 1.514838 2.112033 13 H 3.540172 3.767220 4.300240 2.186916 2.463418 14 C 3.010851 2.832130 4.047836 2.536057 3.212306 15 H 2.707566 2.342389 3.768608 2.823387 3.582220 16 H 4.083819 3.842663 5.115155 3.504508 4.086572 6 7 8 9 10 6 H 0.000000 7 C 2.766932 0.000000 8 H 3.766689 1.077118 0.000000 9 C 2.832787 1.315948 2.064247 0.000000 10 H 2.344186 2.097429 3.038569 1.071994 0.000000 11 H 3.843084 2.084946 2.392078 1.073576 1.822114 12 C 2.134443 3.334487 4.307869 3.429471 2.883019 13 H 2.514841 4.307288 5.318901 4.254748 3.519805 14 C 3.224342 3.430664 4.256819 3.496009 3.124931 15 H 3.563555 2.885417 3.523124 3.126655 3.089098 16 H 4.113731 4.429865 5.228316 4.342950 3.873077 11 12 13 14 15 11 H 0.000000 12 C 4.428813 0.000000 13 H 5.226179 1.077120 0.000000 14 C 4.343370 1.315953 2.064243 0.000000 15 H 3.875489 2.097394 3.038541 1.071989 0.000000 16 H 5.084267 2.084960 2.392087 1.073572 1.822130 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 0.575517 1.023858 0.511534 2 1 0 0.165402 0.955293 1.515519 3 1 0 1.075324 1.988057 0.456311 4 6 0 -0.574990 1.023932 -0.511693 5 1 0 -1.075005 1.988015 -0.455993 6 1 0 -0.164824 0.956084 -1.515687 7 6 0 1.633816 -0.045165 0.333179 8 1 0 2.452647 0.028266 1.029100 9 6 0 1.651651 -1.001463 -0.570643 10 1 0 0.860492 -1.138856 -1.280828 11 1 0 2.464006 -1.701376 -0.623245 12 6 0 -1.633283 -0.045228 -0.333802 13 1 0 -2.451087 0.027360 -1.031022 14 6 0 -1.652594 -1.000289 0.571303 15 1 0 -0.862634 -1.136566 1.283028 16 1 0 -2.465017 -1.700144 0.623553 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2893013 2.6078109 2.1667243 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8413704083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.687709723 A.U. after 9 cycles Convg = 0.4361D-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 -0.000196290 0.000100724 -0.000011007 2 1 0.000017575 -0.000047741 0.000087662 3 1 0.000046456 0.000004624 0.000093781 4 6 0.000059398 0.000152174 -0.000098714 5 1 -0.000014937 -0.000079317 -0.000067042 6 1 0.000028655 -0.000051299 -0.000050843 7 6 0.000047480 0.000114127 0.000111981 8 1 -0.000034692 0.000014155 -0.000089520 9 6 0.000121431 -0.000063962 0.000095213 10 1 0.000047050 0.000010571 -0.000055855 11 1 0.000020846 -0.000011869 -0.000004787 12 6 -0.000080277 -0.000060657 -0.000136543 13 1 -0.000008348 0.000087820 0.000063211 14 6 0.000003238 -0.000172903 0.000003062 15 1 -0.000051663 0.000019930 0.000045654 16 1 -0.000005921 -0.000016376 0.000013747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196290 RMS 0.000075112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000404715 RMS 0.000109024 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 DE= -7.91D-06 DEPred=-5.35D-06 R= 1.48D+00 SS= 1.41D+00 RLast= 1.94D-02 DXNew= 1.2000D+00 5.8163D-02 Trust test= 1.48D+00 RLast= 1.94D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00241 0.00252 0.00979 0.01273 0.01900 Eigenvalues --- 0.02684 0.02760 0.03246 0.03672 0.04336 Eigenvalues --- 0.05106 0.05220 0.05254 0.09841 0.10114 Eigenvalues --- 0.13152 0.14600 0.15237 0.15942 0.16000 Eigenvalues --- 0.16013 0.16032 0.16124 0.21690 0.21996 Eigenvalues --- 0.22371 0.26403 0.28552 0.29321 0.35894 Eigenvalues --- 0.36823 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37248 0.37441 0.37720 0.39035 Eigenvalues --- 0.53981 0.64225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.94249492D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89161 -0.80294 -0.05987 -0.02880 Iteration 1 RMS(Cart)= 0.00913415 RMS(Int)= 0.00003339 Iteration 2 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05353 -0.00007 -0.00021 -0.00016 -0.00037 2.05316 R2 2.05497 0.00007 0.00002 0.00015 0.00017 2.05514 R3 2.90960 -0.00005 0.00063 -0.00081 -0.00018 2.90942 R4 2.86256 0.00012 0.00027 -0.00012 0.00016 2.86271 R5 2.05501 0.00007 -0.00020 0.00027 0.00008 2.05508 R6 2.05350 -0.00006 -0.00006 -0.00022 -0.00029 2.05321 R7 2.86263 0.00009 0.00039 -0.00025 0.00014 2.86277 R8 2.03546 0.00002 0.00011 0.00002 0.00013 2.03559 R9 2.48678 -0.00012 0.00028 -0.00044 -0.00016 2.48663 R10 2.02578 -0.00007 0.00003 -0.00009 -0.00005 2.02572 R11 2.02877 0.00000 0.00001 -0.00002 -0.00001 2.02875 R12 2.03546 0.00002 0.00006 0.00004 0.00010 2.03556 R13 2.48679 -0.00013 0.00027 -0.00042 -0.00015 2.48664 R14 2.02577 -0.00006 -0.00003 -0.00005 -0.00008 2.02569 R15 2.02876 0.00000 0.00001 -0.00003 -0.00002 2.02874 A1 1.85076 0.00006 -0.00033 0.00020 -0.00013 1.85063 A2 1.90921 -0.00019 0.00034 -0.00032 0.00003 1.90923 A3 1.90490 0.00000 -0.00064 0.00069 0.00005 1.90495 A4 1.88562 -0.00008 0.00023 -0.00052 -0.00029 1.88533 A5 1.87408 -0.00022 -0.00008 -0.00043 -0.00051 1.87356 A6 2.03067 0.00040 0.00042 0.00035 0.00077 2.03143 A7 1.88555 -0.00008 -0.00008 -0.00019 -0.00027 1.88528 A8 1.90918 -0.00018 0.00072 -0.00059 0.00013 1.90930 A9 2.03080 0.00039 0.00017 0.00047 0.00064 2.03144 A10 1.85066 0.00007 -0.00063 0.00052 -0.00011 1.85055 A11 1.87389 -0.00021 -0.00008 -0.00017 -0.00026 1.87364 A12 1.90512 -0.00002 -0.00020 0.00000 -0.00020 1.90492 A13 1.98988 -0.00009 -0.00089 0.00036 -0.00054 1.98935 A14 2.21828 0.00017 0.00122 -0.00048 0.00074 2.21902 A15 2.07486 -0.00008 -0.00033 0.00012 -0.00021 2.07465 A16 2.13904 0.00002 0.00065 -0.00031 0.00034 2.13937 A17 2.11493 -0.00003 -0.00041 0.00007 -0.00034 2.11459 A18 2.02910 0.00001 -0.00025 0.00026 0.00001 2.02912 A19 1.98980 -0.00008 -0.00075 0.00031 -0.00044 1.98936 A20 2.21837 0.00015 0.00102 -0.00040 0.00061 2.21898 A21 2.07485 -0.00008 -0.00028 0.00011 -0.00017 2.07468 A22 2.13897 0.00003 0.00041 -0.00007 0.00034 2.13931 A23 2.11495 -0.00004 -0.00026 -0.00007 -0.00033 2.11462 A24 2.02915 0.00001 -0.00017 0.00016 -0.00001 2.02914 D1 1.26773 -0.00003 0.00142 -0.00498 -0.00356 1.26417 D2 -3.00841 -0.00008 0.00101 -0.00478 -0.00377 -3.01218 D3 -0.84014 0.00004 0.00148 -0.00492 -0.00344 -0.84358 D4 -0.73948 0.00004 0.00150 -0.00477 -0.00326 -0.74274 D5 1.26756 -0.00001 0.00109 -0.00457 -0.00347 1.26409 D6 -2.84734 0.00011 0.00156 -0.00471 -0.00315 -2.85049 D7 -2.84755 0.00012 0.00116 -0.00404 -0.00288 -2.85043 D8 -0.84051 0.00007 0.00075 -0.00384 -0.00309 -0.84360 D9 1.32777 0.00019 0.00121 -0.00398 -0.00277 1.32500 D10 -1.03688 0.00009 0.00426 0.00971 0.01397 -1.02291 D11 2.12419 0.00011 0.00483 0.00966 0.01449 2.13868 D12 0.96197 0.00004 0.00351 0.01007 0.01357 0.97555 D13 -2.16014 0.00007 0.00408 0.01002 0.01410 -2.14605 D14 3.07619 0.00004 0.00402 0.00929 0.01331 3.08950 D15 -0.04593 0.00006 0.00459 0.00924 0.01383 -0.03210 D16 3.07812 0.00004 0.00356 0.00777 0.01133 3.08945 D17 -0.04338 0.00005 0.00414 0.00728 0.01142 -0.03196 D18 0.96405 0.00004 0.00361 0.00784 0.01145 0.97550 D19 -2.15745 0.00005 0.00420 0.00735 0.01155 -2.14590 D20 -1.03470 0.00009 0.00450 0.00732 0.01181 -1.02289 D21 2.12698 0.00010 0.00508 0.00683 0.01191 2.13889 D22 -0.03848 -0.00003 -0.00129 0.00028 -0.00102 -0.03950 D23 3.12014 -0.00002 -0.00026 -0.00132 -0.00158 3.11856 D24 3.12343 -0.00001 -0.00070 0.00022 -0.00047 3.12296 D25 -0.00114 0.00000 0.00034 -0.00137 -0.00103 -0.00216 D26 -0.03874 -0.00004 0.00011 -0.00071 -0.00059 -0.03933 D27 3.11973 -0.00001 0.00117 -0.00219 -0.00102 3.11871 D28 3.12381 -0.00003 0.00073 -0.00122 -0.00049 3.12332 D29 -0.00091 0.00000 0.00179 -0.00270 -0.00092 -0.00182 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.034465 0.001800 NO RMS Displacement 0.009133 0.001200 NO Predicted change in Energy=-5.238996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646814 2.874222 0.610574 2 1 0 0.482888 2.529837 -0.406766 3 1 0 1.464734 2.274231 1.002676 4 6 0 -0.605873 2.582974 1.456926 5 1 0 -0.651633 1.510650 1.632113 6 1 0 -0.495104 3.042343 2.435303 7 6 0 1.117769 4.313668 0.578012 8 1 0 2.024658 4.465012 0.016781 9 6 0 0.554734 5.347305 1.166305 10 1 0 -0.356523 5.267611 1.725207 11 1 0 0.984644 6.328532 1.096128 12 6 0 -1.934070 3.000267 0.859666 13 1 0 -2.787441 2.732981 1.460180 14 6 0 -2.131560 3.613879 -0.287504 15 1 0 -1.325539 3.921298 -0.923818 16 1 0 -3.122132 3.847310 -0.629277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086487 0.000000 3 H 1.087533 1.736630 0.000000 4 C 1.539598 2.159067 2.142214 0.000000 5 H 2.142157 2.546155 2.336292 1.087503 0.000000 6 H 2.159138 3.049014 2.546249 1.086514 1.736578 7 C 1.514881 2.134225 2.111878 2.595908 3.478337 8 H 2.186700 2.510249 2.466784 3.540591 4.301173 9 C 2.536426 3.227668 3.209152 3.012142 4.048731 10 H 2.824429 3.570060 3.577618 2.709507 3.769683 11 H 3.504590 4.115888 4.083697 4.085233 5.116314 12 C 2.595938 2.768906 3.478427 1.514913 2.111937 13 H 3.540605 3.771181 4.301251 2.186722 2.466847 14 C 3.012141 2.832791 4.048772 2.536439 3.209156 15 H 2.709410 2.339640 3.769594 2.824354 3.577451 16 H 4.085228 3.844661 5.116366 3.504618 4.083777 6 7 8 9 10 6 H 0.000000 7 C 2.768963 0.000000 8 H 3.771265 1.077188 0.000000 9 C 2.832907 1.315865 2.064104 0.000000 10 H 2.339926 2.097522 3.038571 1.071966 0.000000 11 H 3.844747 2.084669 2.391512 1.073571 1.822093 12 C 2.134251 3.334378 4.304354 3.434641 2.894592 13 H 2.510255 4.304354 5.314098 4.253373 3.521924 14 C 3.227743 3.434671 4.253371 3.512051 3.152236 15 H 3.570138 2.894686 3.521956 3.152386 3.125521 16 H 4.115933 4.433036 5.223830 4.358147 3.899929 11 12 13 14 15 11 H 0.000000 12 C 4.433075 0.000000 13 H 5.223901 1.077173 0.000000 14 C 4.358269 1.315873 2.064113 0.000000 15 H 3.900244 2.097480 3.038536 1.071947 0.000000 16 H 5.098931 2.084688 2.391564 1.073561 1.822080 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 0.574264 1.022157 0.512665 2 1 0 0.162263 0.955860 1.515816 3 1 0 1.075200 1.985830 0.456765 4 6 0 -0.574240 1.022174 -0.512665 5 1 0 -1.075096 1.985853 -0.456736 6 1 0 -0.162297 0.955938 -1.515874 7 6 0 1.632469 -0.047759 0.338462 8 1 0 2.443011 0.019019 1.044788 9 6 0 1.660101 -0.997022 -0.572383 10 1 0 0.877471 -1.128404 -1.293035 11 1 0 2.472773 -1.696861 -0.620806 12 6 0 -1.632464 -0.047775 -0.338506 13 1 0 -2.443021 0.019051 -1.044787 14 6 0 -1.660131 -0.996977 0.572411 15 1 0 -0.877608 -1.128132 1.293194 16 1 0 -2.472688 -1.696939 0.620769 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943392 2.5966548 2.1646923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7547073912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.687715497 A.U. after 9 cycles Convg = 0.8231D-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 -0.000192375 0.000111836 0.000036727 2 1 0.000008397 -0.000055008 -0.000017522 3 1 0.000028876 -0.000011526 0.000056752 4 6 0.000056671 0.000188858 -0.000112470 5 1 -0.000010095 -0.000076671 -0.000036264 6 1 0.000032061 -0.000023033 0.000023214 7 6 0.000044132 0.000005663 -0.000020221 8 1 -0.000027277 0.000003381 -0.000001699 9 6 0.000076992 -0.000075764 0.000077800 10 1 -0.000006315 -0.000005853 -0.000042590 11 1 -0.000034878 0.000009214 -0.000018835 12 6 -0.000019906 -0.000036194 0.000006447 13 1 0.000008944 0.000034537 0.000007086 14 6 0.000022755 -0.000140703 0.000014010 15 1 0.000006075 0.000040786 0.000029883 16 1 0.000005944 0.000030475 -0.000002319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192375 RMS 0.000059675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000125483 RMS 0.000036171 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 DE= -5.77D-06 DEPred=-5.24D-06 R= 1.10D+00 SS= 1.41D+00 RLast= 4.55D-02 DXNew= 1.2000D+00 1.3647D-01 Trust test= 1.10D+00 RLast= 4.55D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00195 0.00243 0.01014 0.01273 0.01830 Eigenvalues --- 0.02679 0.02705 0.03263 0.03689 0.04377 Eigenvalues --- 0.04904 0.05225 0.05260 0.09847 0.10102 Eigenvalues --- 0.13200 0.14712 0.15170 0.15989 0.16000 Eigenvalues --- 0.16013 0.16036 0.16185 0.21830 0.21997 Eigenvalues --- 0.22282 0.26494 0.28549 0.29240 0.35931 Eigenvalues --- 0.37009 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37235 0.37253 0.37548 0.37693 0.39410 Eigenvalues --- 0.53983 0.64625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.14878803D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29294 -0.41683 -0.02222 0.10876 0.03735 Iteration 1 RMS(Cart)= 0.00241782 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05316 0.00003 -0.00011 0.00013 0.00002 2.05318 R2 2.05514 0.00005 0.00007 0.00013 0.00020 2.05534 R3 2.90942 -0.00013 -0.00020 -0.00029 -0.00049 2.90893 R4 2.86271 -0.00004 -0.00006 -0.00004 -0.00010 2.86261 R5 2.05508 0.00007 0.00006 0.00017 0.00023 2.05532 R6 2.05321 0.00001 -0.00009 0.00007 -0.00002 2.05320 R7 2.86277 -0.00006 -0.00005 -0.00015 -0.00020 2.86257 R8 2.03559 -0.00002 0.00003 -0.00009 -0.00006 2.03553 R9 2.48663 -0.00006 -0.00007 0.00003 -0.00004 2.48658 R10 2.02572 -0.00002 -0.00001 -0.00005 -0.00005 2.02567 R11 2.02875 0.00000 -0.00002 0.00000 -0.00002 2.02874 R12 2.03556 -0.00001 0.00003 -0.00006 -0.00003 2.03553 R13 2.48664 -0.00007 -0.00008 0.00003 -0.00005 2.48659 R14 2.02569 0.00000 -0.00003 0.00002 -0.00001 2.02568 R15 2.02874 0.00000 -0.00001 0.00002 0.00001 2.02874 A1 1.85063 0.00001 -0.00002 -0.00009 -0.00011 1.85052 A2 1.90923 -0.00002 0.00015 -0.00006 0.00009 1.90932 A3 1.90495 0.00002 0.00010 0.00029 0.00038 1.90533 A4 1.88533 -0.00003 -0.00035 -0.00015 -0.00050 1.88483 A5 1.87356 -0.00002 -0.00012 -0.00012 -0.00024 1.87333 A6 2.03143 0.00004 0.00020 0.00011 0.00031 2.03175 A7 1.88528 -0.00002 -0.00031 -0.00011 -0.00042 1.88486 A8 1.90930 -0.00003 0.00009 -0.00001 0.00008 1.90939 A9 2.03144 0.00004 0.00027 -0.00006 0.00021 2.03165 A10 1.85055 0.00001 0.00002 -0.00005 -0.00003 1.85052 A11 1.87364 -0.00003 -0.00014 -0.00022 -0.00035 1.87328 A12 1.90492 0.00002 0.00004 0.00043 0.00047 1.90539 A13 1.98935 0.00005 0.00005 0.00011 0.00016 1.98951 A14 2.21902 -0.00008 -0.00014 -0.00019 -0.00034 2.21868 A15 2.07465 0.00004 0.00010 0.00006 0.00016 2.07481 A16 2.13937 -0.00003 -0.00008 -0.00010 -0.00018 2.13919 A17 2.11459 0.00003 0.00002 0.00020 0.00022 2.11480 A18 2.02912 0.00000 0.00006 -0.00012 -0.00006 2.02905 A19 1.98936 0.00004 0.00003 0.00013 0.00016 1.98952 A20 2.21898 -0.00008 -0.00007 -0.00029 -0.00036 2.21862 A21 2.07468 0.00004 0.00004 0.00015 0.00019 2.07487 A22 2.13931 -0.00002 0.00001 -0.00015 -0.00014 2.13917 A23 2.11462 0.00003 -0.00005 0.00025 0.00020 2.11482 A24 2.02914 -0.00001 0.00003 -0.00011 -0.00008 2.02906 D1 1.26417 -0.00003 -0.00281 -0.00101 -0.00381 1.26036 D2 -3.01218 -0.00004 -0.00291 -0.00113 -0.00404 -3.01622 D3 -0.84358 0.00000 -0.00258 -0.00060 -0.00317 -0.84675 D4 -0.74274 -0.00001 -0.00267 -0.00078 -0.00346 -0.74620 D5 1.26409 -0.00002 -0.00277 -0.00091 -0.00368 1.26041 D6 -2.85049 0.00002 -0.00244 -0.00037 -0.00282 -2.85331 D7 -2.85043 0.00001 -0.00239 -0.00059 -0.00298 -2.85341 D8 -0.84360 0.00000 -0.00249 -0.00071 -0.00320 -0.84680 D9 1.32500 0.00004 -0.00216 -0.00018 -0.00234 1.32267 D10 -1.02291 0.00001 0.00422 0.00018 0.00439 -1.01852 D11 2.13868 0.00001 0.00363 0.00166 0.00530 2.14398 D12 0.97555 0.00002 0.00418 0.00015 0.00433 0.97988 D13 -2.14605 0.00002 0.00359 0.00164 0.00523 -2.14081 D14 3.08950 -0.00001 0.00378 -0.00006 0.00371 3.09321 D15 -0.03210 -0.00001 0.00319 0.00142 0.00461 -0.02749 D16 3.08945 0.00000 0.00412 -0.00054 0.00358 3.09303 D17 -0.03196 -0.00001 0.00346 0.00078 0.00424 -0.02772 D18 0.97550 0.00002 0.00445 -0.00019 0.00426 0.97977 D19 -2.14590 0.00002 0.00379 0.00113 0.00492 -2.14099 D20 -1.02289 0.00001 0.00448 -0.00023 0.00425 -1.01864 D21 2.13889 0.00001 0.00382 0.00109 0.00491 2.14380 D22 -0.03950 -0.00003 -0.00040 -0.00123 -0.00163 -0.04113 D23 3.11856 0.00003 0.00003 0.00016 0.00020 3.11876 D24 3.12296 -0.00003 -0.00101 0.00032 -0.00069 3.12227 D25 -0.00216 0.00003 -0.00058 0.00172 0.00114 -0.00103 D26 -0.03933 -0.00004 -0.00036 -0.00133 -0.00169 -0.04102 D27 3.11871 0.00003 0.00024 -0.00013 0.00011 3.11882 D28 3.12332 -0.00005 -0.00105 0.00005 -0.00100 3.12232 D29 -0.00182 0.00002 -0.00046 0.00125 0.00079 -0.00103 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007756 0.001800 NO RMS Displacement 0.002417 0.001200 NO Predicted change in Energy=-5.637046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646661 2.874620 0.610820 2 1 0 0.483998 2.528514 -0.406150 3 1 0 1.464714 2.275727 1.004608 4 6 0 -0.606058 2.583114 1.456562 5 1 0 -0.652325 1.510374 1.629822 6 1 0 -0.494896 3.040609 2.435764 7 6 0 1.116811 4.314245 0.577038 8 1 0 2.021901 4.466265 0.013149 9 6 0 0.555276 5.347095 1.168091 10 1 0 -0.354545 5.266482 1.729142 11 1 0 0.983920 6.328791 1.096852 12 6 0 -1.934043 3.001530 0.859886 13 1 0 -2.787348 2.737086 1.461722 14 6 0 -2.131224 3.612515 -0.288709 15 1 0 -1.324964 3.917746 -0.925766 16 1 0 -3.121511 3.847407 -0.630326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086498 0.000000 3 H 1.087637 1.736648 0.000000 4 C 1.539338 2.158912 2.141693 0.000000 5 H 2.141704 2.544213 2.336346 1.087626 0.000000 6 H 2.158963 3.049090 2.544272 1.086506 1.736648 7 C 1.514828 2.134467 2.111732 2.595893 3.478490 8 H 2.186740 2.509151 2.468178 3.540603 4.301443 9 C 2.536145 3.229197 3.207352 3.011894 4.048694 10 H 2.823837 3.571987 3.574810 2.708878 3.769202 11 H 3.504464 4.117165 4.082524 4.085036 5.116492 12 C 2.595798 2.770110 3.478402 1.514806 2.111670 13 H 3.540532 3.772818 4.301377 2.186723 2.468077 14 C 3.011692 2.833415 4.048512 2.536093 3.207320 15 H 2.708600 2.339297 3.768936 2.823748 3.574761 16 H 4.084834 3.845702 5.116312 3.504431 4.082508 6 7 8 9 10 6 H 0.000000 7 C 2.770309 0.000000 8 H 3.773039 1.077158 0.000000 9 C 2.833678 1.315843 2.064156 0.000000 10 H 2.339556 2.097376 3.038498 1.071937 0.000000 11 H 3.846000 2.084769 2.391824 1.073563 1.822026 12 C 2.134493 3.333306 4.302546 3.434147 2.894896 13 H 2.509227 4.302622 5.311996 4.251059 3.519644 14 C 3.229148 3.433901 4.250701 3.514017 3.156567 15 H 3.571871 2.894460 3.519082 3.156355 3.131986 16 H 4.117151 4.431595 5.220319 4.359143 3.903455 11 12 13 14 15 11 H 0.000000 12 C 4.431853 0.000000 13 H 5.220722 1.077157 0.000000 14 C 4.359135 1.315847 2.064191 0.000000 15 H 3.903212 2.097375 3.038524 1.071944 0.000000 16 H 5.098526 2.084783 2.391891 1.073566 1.822035 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 0.574008 1.021946 0.512633 2 1 0 0.161939 0.957664 1.515900 3 1 0 1.075683 1.985263 0.455212 4 6 0 -0.574230 1.021952 -0.512603 5 1 0 -1.076046 1.985175 -0.455048 6 1 0 -0.162214 0.957835 -1.515910 7 6 0 1.631617 -0.048706 0.339798 8 1 0 2.440237 0.016013 1.048470 9 6 0 1.661041 -0.995818 -0.573195 10 1 0 0.879859 -1.125222 -1.295732 11 1 0 2.472765 -1.696809 -0.620663 12 6 0 -1.631687 -0.048815 -0.339745 13 1 0 -2.440445 0.015930 -1.048255 14 6 0 -1.660754 -0.996089 0.573098 15 1 0 -0.879404 -1.125440 1.295471 16 1 0 -2.472348 -1.697230 0.620639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945303 2.5960861 2.1655439 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7625020905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.687716128 A.U. after 9 cycles Convg = 0.2393D-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 -0.000033999 0.000021009 0.000005186 2 1 0.000007277 -0.000011185 -0.000011785 3 1 0.000010168 0.000004592 0.000004153 4 6 0.000012974 0.000041721 -0.000025568 5 1 0.000000164 -0.000014686 -0.000000723 6 1 -0.000000732 -0.000002854 0.000010079 7 6 0.000035178 0.000000810 0.000047026 8 1 -0.000013506 0.000003252 -0.000010562 9 6 -0.000013976 -0.000025738 -0.000063004 10 1 -0.000001694 -0.000005386 0.000012719 11 1 0.000005500 -0.000002362 0.000016330 12 6 -0.000021249 -0.000031149 -0.000030745 13 1 0.000001501 0.000019921 0.000000172 14 6 0.000007587 0.000022515 0.000060414 15 1 0.000001397 -0.000005402 -0.000003541 16 1 0.000003410 -0.000015057 -0.000010153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063004 RMS 0.000021122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041684 RMS 0.000011972 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 11 DE= -6.31D-07 DEPred=-5.64D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.88D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00183 0.00243 0.00992 0.01274 0.02045 Eigenvalues --- 0.02657 0.02699 0.03276 0.03694 0.04301 Eigenvalues --- 0.05105 0.05227 0.05279 0.09847 0.10120 Eigenvalues --- 0.13202 0.14753 0.15206 0.15990 0.16001 Eigenvalues --- 0.16008 0.16065 0.16140 0.21491 0.21999 Eigenvalues --- 0.22349 0.25648 0.28496 0.29197 0.35814 Eigenvalues --- 0.36889 0.37190 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37253 0.37449 0.37605 0.39260 Eigenvalues --- 0.53988 0.63453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.43475564D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86365 0.23832 -0.22093 0.08610 0.03285 Iteration 1 RMS(Cart)= 0.00027702 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05318 0.00001 -0.00001 0.00005 0.00004 2.05322 R2 2.05534 0.00001 -0.00002 0.00005 0.00003 2.05537 R3 2.90893 -0.00001 -0.00005 0.00002 -0.00003 2.90890 R4 2.86261 -0.00002 -0.00002 -0.00005 -0.00007 2.86254 R5 2.05532 0.00001 0.00000 0.00005 0.00005 2.05536 R6 2.05320 0.00001 -0.00002 0.00004 0.00002 2.05322 R7 2.86257 0.00000 -0.00002 0.00001 -0.00001 2.86256 R8 2.03553 -0.00001 0.00000 -0.00002 -0.00002 2.03552 R9 2.48658 -0.00004 -0.00006 0.00001 -0.00005 2.48654 R10 2.02567 0.00001 0.00000 0.00002 0.00002 2.02568 R11 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R12 2.03553 -0.00001 0.00000 -0.00002 -0.00002 2.03552 R13 2.48659 -0.00004 -0.00006 0.00000 -0.00006 2.48653 R14 2.02568 0.00000 0.00000 0.00001 0.00000 2.02568 R15 2.02874 0.00000 -0.00001 0.00000 0.00000 2.02874 A1 1.85052 0.00000 0.00006 -0.00011 -0.00004 1.85047 A2 1.90932 0.00001 -0.00004 0.00015 0.00011 1.90944 A3 1.90533 0.00000 0.00008 0.00000 0.00009 1.90542 A4 1.88483 0.00001 -0.00001 -0.00005 -0.00006 1.88477 A5 1.87333 0.00000 -0.00005 -0.00008 -0.00013 1.87320 A6 2.03175 -0.00001 -0.00004 0.00006 0.00002 2.03177 A7 1.88486 -0.00001 0.00002 -0.00013 -0.00011 1.88475 A8 1.90939 0.00000 -0.00009 0.00014 0.00005 1.90944 A9 2.03165 0.00002 0.00001 0.00011 0.00012 2.03177 A10 1.85052 0.00000 0.00010 -0.00015 -0.00006 1.85046 A11 1.87328 0.00000 0.00000 -0.00007 -0.00007 1.87321 A12 1.90539 -0.00001 -0.00003 0.00007 0.00004 1.90543 A13 1.98951 0.00002 0.00007 -0.00001 0.00006 1.98957 A14 2.21868 -0.00004 -0.00008 -0.00004 -0.00012 2.21856 A15 2.07481 0.00002 0.00001 0.00006 0.00007 2.07488 A16 2.13919 -0.00001 -0.00005 0.00001 -0.00004 2.13916 A17 2.11480 0.00001 -0.00001 0.00007 0.00006 2.11486 A18 2.02905 0.00000 0.00006 -0.00007 -0.00001 2.02904 A19 1.98952 0.00002 0.00006 0.00000 0.00006 1.98957 A20 2.21862 -0.00002 -0.00005 -0.00001 -0.00006 2.21856 A21 2.07487 0.00000 0.00000 0.00001 0.00001 2.07487 A22 2.13917 0.00000 -0.00001 -0.00001 -0.00002 2.13915 A23 2.11482 0.00001 -0.00003 0.00008 0.00005 2.11487 A24 2.02906 0.00000 0.00005 -0.00007 -0.00002 2.02904 D1 1.26036 0.00000 -0.00003 -0.00052 -0.00055 1.25981 D2 -3.01622 -0.00001 0.00005 -0.00069 -0.00064 -3.01686 D3 -0.84675 0.00000 -0.00005 -0.00040 -0.00045 -0.84720 D4 -0.74620 0.00000 -0.00008 -0.00044 -0.00052 -0.74672 D5 1.26041 -0.00001 0.00001 -0.00062 -0.00062 1.25979 D6 -2.85331 -0.00001 -0.00010 -0.00033 -0.00042 -2.85373 D7 -2.85341 0.00000 0.00002 -0.00034 -0.00032 -2.85373 D8 -0.84680 0.00000 0.00011 -0.00052 -0.00042 -0.84722 D9 1.32267 0.00000 0.00000 -0.00023 -0.00023 1.32244 D10 -1.01852 0.00001 0.00030 0.00027 0.00057 -1.01795 D11 2.14398 0.00000 -0.00005 0.00012 0.00007 2.14405 D12 0.97988 0.00000 0.00039 0.00011 0.00049 0.98037 D13 -2.14081 -0.00001 0.00004 -0.00004 0.00000 -2.14082 D14 3.09321 0.00000 0.00031 0.00002 0.00033 3.09354 D15 -0.02749 -0.00001 -0.00004 -0.00013 -0.00017 -0.02765 D16 3.09303 0.00000 0.00029 0.00016 0.00045 3.09347 D17 -0.02772 -0.00001 -0.00012 0.00015 0.00003 -0.02769 D18 0.97977 0.00000 0.00025 0.00031 0.00056 0.98032 D19 -2.14099 -0.00001 -0.00015 0.00029 0.00014 -2.14084 D20 -1.01864 0.00001 0.00015 0.00049 0.00064 -1.01800 D21 2.14380 0.00000 -0.00025 0.00048 0.00022 2.14402 D22 -0.04113 0.00001 0.00027 0.00023 0.00050 -0.04063 D23 3.11876 -0.00001 0.00002 -0.00016 -0.00014 3.11862 D24 3.12227 0.00000 -0.00010 0.00007 -0.00002 3.12225 D25 -0.00103 -0.00002 -0.00034 -0.00031 -0.00066 -0.00168 D26 -0.04102 0.00001 0.00016 0.00020 0.00036 -0.04065 D27 3.11882 -0.00001 -0.00003 -0.00016 -0.00020 3.11862 D28 3.12232 0.00000 -0.00026 0.00018 -0.00007 3.12225 D29 -0.00103 -0.00002 -0.00046 -0.00018 -0.00063 -0.00166 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-5.214105D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0876 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0865 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0719 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0736 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0268 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3962 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1674 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9927 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.3338 -DE/DX = 0.0 ! ! A6 A(4,1,7) 116.4105 -DE/DX = 0.0 ! ! A7 A(1,4,5) 107.9942 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3998 -DE/DX = 0.0 ! ! A9 A(1,4,12) 116.4051 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.027 -DE/DX = 0.0 ! ! A11 A(5,4,12) 107.3311 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.1705 -DE/DX = 0.0 ! ! A13 A(1,7,8) 113.9905 -DE/DX = 0.0 ! ! A14 A(1,7,9) 127.121 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.878 -DE/DX = 0.0 ! ! A16 A(7,9,10) 122.5667 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.1694 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2563 -DE/DX = 0.0 ! ! A19 A(4,12,13) 113.9908 -DE/DX = 0.0 ! ! A20 A(4,12,14) 127.1178 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.881 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5657 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1702 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2565 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 72.2131 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -172.8168 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -48.5153 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -42.7541 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 72.216 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -163.4824 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -163.4884 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -48.5183 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 75.7832 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -58.3567 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 122.8408 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 56.1429 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -122.6596 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 177.2277 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -1.5748 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 177.2175 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -1.5884 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 56.1364 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -122.6695 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -58.3636 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 122.8305 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -2.3565 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 178.6918 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 178.8929 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.0588 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) -2.35 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) 178.6949 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.8959 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0592 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646661 2.874620 0.610820 2 1 0 0.483998 2.528514 -0.406150 3 1 0 1.464714 2.275727 1.004608 4 6 0 -0.606058 2.583114 1.456562 5 1 0 -0.652325 1.510374 1.629822 6 1 0 -0.494896 3.040609 2.435764 7 6 0 1.116811 4.314245 0.577038 8 1 0 2.021901 4.466265 0.013149 9 6 0 0.555276 5.347095 1.168091 10 1 0 -0.354545 5.266482 1.729142 11 1 0 0.983920 6.328791 1.096852 12 6 0 -1.934043 3.001530 0.859886 13 1 0 -2.787348 2.737086 1.461722 14 6 0 -2.131224 3.612515 -0.288709 15 1 0 -1.324964 3.917746 -0.925766 16 1 0 -3.121511 3.847407 -0.630326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086498 0.000000 3 H 1.087637 1.736648 0.000000 4 C 1.539338 2.158912 2.141693 0.000000 5 H 2.141704 2.544213 2.336346 1.087626 0.000000 6 H 2.158963 3.049090 2.544272 1.086506 1.736648 7 C 1.514828 2.134467 2.111732 2.595893 3.478490 8 H 2.186740 2.509151 2.468178 3.540603 4.301443 9 C 2.536145 3.229197 3.207352 3.011894 4.048694 10 H 2.823837 3.571987 3.574810 2.708878 3.769202 11 H 3.504464 4.117165 4.082524 4.085036 5.116492 12 C 2.595798 2.770110 3.478402 1.514806 2.111670 13 H 3.540532 3.772818 4.301377 2.186723 2.468077 14 C 3.011692 2.833415 4.048512 2.536093 3.207320 15 H 2.708600 2.339297 3.768936 2.823748 3.574761 16 H 4.084834 3.845702 5.116312 3.504431 4.082508 6 7 8 9 10 6 H 0.000000 7 C 2.770309 0.000000 8 H 3.773039 1.077158 0.000000 9 C 2.833678 1.315843 2.064156 0.000000 10 H 2.339556 2.097376 3.038498 1.071937 0.000000 11 H 3.846000 2.084769 2.391824 1.073563 1.822026 12 C 2.134493 3.333306 4.302546 3.434147 2.894896 13 H 2.509227 4.302622 5.311996 4.251059 3.519644 14 C 3.229148 3.433901 4.250701 3.514017 3.156567 15 H 3.571871 2.894460 3.519082 3.156355 3.131986 16 H 4.117151 4.431595 5.220319 4.359143 3.903455 11 12 13 14 15 11 H 0.000000 12 C 4.431853 0.000000 13 H 5.220722 1.077157 0.000000 14 C 4.359135 1.315847 2.064191 0.000000 15 H 3.903212 2.097375 3.038524 1.071944 0.000000 16 H 5.098526 2.084783 2.391891 1.073566 1.822035 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 0.574008 1.021946 0.512633 2 1 0 0.161939 0.957664 1.515900 3 1 0 1.075683 1.985263 0.455212 4 6 0 -0.574230 1.021952 -0.512603 5 1 0 -1.076046 1.985175 -0.455048 6 1 0 -0.162214 0.957835 -1.515910 7 6 0 1.631617 -0.048706 0.339798 8 1 0 2.440237 0.016013 1.048470 9 6 0 1.661041 -0.995818 -0.573195 10 1 0 0.879859 -1.125222 -1.295732 11 1 0 2.472765 -1.696809 -0.620663 12 6 0 -1.631687 -0.048815 -0.339745 13 1 0 -2.440445 0.015930 -1.048255 14 6 0 -1.660754 -0.996089 0.573098 15 1 0 -0.879404 -1.125440 1.295471 16 1 0 -2.472348 -1.697230 0.620639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945303 2.5960861 2.1655439 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17049 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15249 -1.09939 -1.04287 -0.97394 -0.88534 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58971 -0.54562 -0.53765 -0.49747 -0.47444 Alpha occ. eigenvalues -- -0.45865 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19970 0.26774 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32281 0.34368 0.36166 0.36918 0.38837 Alpha virt. eigenvalues -- 0.39064 0.39234 0.40766 0.51501 0.52366 Alpha virt. eigenvalues -- 0.58873 0.64707 0.85308 0.90946 0.91952 Alpha virt. eigenvalues -- 0.94942 0.99229 1.03980 1.05955 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09407 1.11294 1.11754 1.15044 Alpha virt. eigenvalues -- 1.19442 1.21592 1.33701 1.33742 1.36436 Alpha virt. eigenvalues -- 1.37468 1.38142 1.40892 1.42915 1.43967 Alpha virt. eigenvalues -- 1.44887 1.48458 1.51480 1.63177 1.65937 Alpha virt. eigenvalues -- 1.70903 1.78133 1.99481 2.04423 2.26757 Alpha virt. eigenvalues -- 2.65517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429626 0.382908 0.390268 0.257381 -0.041952 -0.042172 2 H 0.382908 0.509667 -0.028474 -0.042181 -0.001061 0.003379 3 H 0.390268 -0.028474 0.506665 -0.041954 -0.003292 -0.001060 4 C 0.257381 -0.042181 -0.041954 5.429635 0.390268 0.382908 5 H -0.041952 -0.001061 -0.003292 0.390268 0.506674 -0.028475 6 H -0.042172 0.003379 -0.001060 0.382908 -0.028475 0.509654 7 C 0.268258 -0.048619 -0.050653 -0.072129 0.003272 -0.002281 8 H -0.042431 -0.000361 -0.000821 0.002273 -0.000028 0.000023 9 C -0.069783 0.000875 0.001055 -0.003160 -0.000034 0.002151 10 H -0.002898 0.000042 0.000025 -0.001315 0.000093 0.000036 11 H 0.002537 -0.000053 -0.000058 0.000014 0.000000 -0.000044 12 C -0.072146 -0.002281 0.003273 0.268249 -0.050664 -0.048614 13 H 0.002274 0.000023 -0.000028 -0.042433 -0.000822 -0.000360 14 C -0.003166 0.002152 -0.000034 -0.069794 0.001056 0.000874 15 H -0.001318 0.000036 0.000093 -0.002898 0.000025 0.000042 16 H 0.000014 -0.000044 0.000000 0.002537 -0.000058 -0.000053 7 8 9 10 11 12 1 C 0.268258 -0.042431 -0.069783 -0.002898 0.002537 -0.072146 2 H -0.048619 -0.000361 0.000875 0.000042 -0.000053 -0.002281 3 H -0.050653 -0.000821 0.001055 0.000025 -0.000058 0.003273 4 C -0.072129 0.002273 -0.003160 -0.001315 0.000014 0.268249 5 H 0.003272 -0.000028 -0.000034 0.000093 0.000000 -0.050664 6 H -0.002281 0.000023 0.002151 0.000036 -0.000044 -0.048614 7 C 5.255844 0.403811 0.548284 -0.049619 -0.052365 0.003951 8 H 0.403811 0.465920 -0.044986 0.002265 -0.002729 -0.000068 9 C 0.548284 -0.044986 5.202851 0.396632 0.397009 -0.001530 10 H -0.049619 0.002265 0.396632 0.455059 -0.021468 0.001307 11 H -0.052365 -0.002729 0.397009 -0.021468 0.468720 0.000007 12 C 0.003951 -0.000068 -0.001530 0.001307 0.000007 5.255868 13 H -0.000068 0.000000 0.000024 0.000027 0.000000 0.403811 14 C -0.001532 0.000024 -0.002593 0.001270 0.000034 0.548288 15 H 0.001308 0.000027 0.001270 0.000022 0.000010 -0.049621 16 H 0.000007 0.000000 0.000034 0.000010 0.000000 -0.052362 13 14 15 16 1 C 0.002274 -0.003166 -0.001318 0.000014 2 H 0.000023 0.002152 0.000036 -0.000044 3 H -0.000028 -0.000034 0.000093 0.000000 4 C -0.042433 -0.069794 -0.002898 0.002537 5 H -0.000822 0.001056 0.000025 -0.000058 6 H -0.000360 0.000874 0.000042 -0.000053 7 C -0.000068 -0.001532 0.001308 0.000007 8 H 0.000000 0.000024 0.000027 0.000000 9 C 0.000024 -0.002593 0.001270 0.000034 10 H 0.000027 0.001270 0.000022 0.000010 11 H 0.000000 0.000034 0.000010 0.000000 12 C 0.403811 0.548288 -0.049621 -0.052362 13 H 0.465912 -0.044978 0.002265 -0.002728 14 C -0.044978 5.202859 0.396634 0.397007 15 H 0.002265 0.396634 0.455055 -0.021467 16 H -0.002728 0.397007 -0.021467 0.468719 Mulliken atomic charges: 1 1 C -0.457401 2 H 0.223995 3 H 0.224996 4 C -0.457402 5 H 0.224997 6 H 0.223993 7 C -0.207470 8 H 0.217080 9 C -0.428100 10 H 0.218512 11 H 0.208385 12 C -0.207471 13 H 0.217082 14 C -0.428100 15 H 0.218518 16 H 0.208384 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008410 4 C -0.008411 7 C 0.009610 9 C -0.001203 12 C 0.009611 14 C -0.001197 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 655.0233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.4555 Z= 0.0000 Tot= 0.4555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6958 YY= -38.4493 ZZ= -38.4985 XY= -0.0006 XZ= 2.1562 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1479 YY= 0.0986 ZZ= 0.0493 XY= -0.0006 XZ= 2.1562 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 2.3617 ZZZ= -0.0006 XYY= -0.0011 XXY= -5.0007 XXZ= -0.0006 XZZ= 0.0012 YZZ= -0.5492 YYZ= 0.0007 XYZ= 3.3125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.7668 YYYY= -243.1864 ZZZZ= -130.5806 XXXY= -0.0070 XXXZ= 19.6822 YYYX= 0.0024 YYYZ= -0.0011 ZZZX= 5.0546 ZZZY= 0.0002 XXYY= -117.4595 XXZZ= -111.0636 YYZZ= -63.4219 XXYZ= 0.0013 YYXZ= -4.3213 ZZXY= -0.0015 N-N= 2.237625020905D+02 E-N=-9.857825896847D+02 KE= 2.312698938317D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\22-Oct-2012\0\\# opt hf/3-21g geom=connectivity\\gauche hexadene optimisation\\0,1\C,0. 6466606161,2.8746203158,0.6108202581\H,0.4839979597,2.5285135705,-0.40 61500705\H,1.4647143383,2.2757270732,1.0046083901\C,-0.6060584509,2.58 31137853,1.456561841\H,-0.6523251747,1.5103739849,1.6298223404\H,-0.49 48959288,3.0406090746,2.4357636022\C,1.116810974,4.3142454639,0.577037 8686\H,2.0219009553,4.4662650225,0.0131490648\C,0.5552756144,5.3470949 866,1.1680906692\H,-0.354544613,5.2664815962,1.7291418786\H,0.98391959 23,6.3287908298,1.0968523187\C,-1.9340425637,3.0015302537,0.8598859771 \H,-2.7873483505,2.737085632,1.4617218662\C,-2.1312242588,3.612515381, -0.2887090891\H,-1.3249639352,3.9177457344,-0.9257661595\H,-3.12151057 45,3.8474065657,-0.6303262159\\Version=EM64L-G09RevC.01\State=1-A\HF=- 231.6877161\RMSD=2.393e-09\RMSF=2.112e-05\Dipole=0.0717829,-0.1554956, 0.0527423\Quadrupole=0.5754739,-0.2757826,-0.2996913,-0.2155098,-1.320 0121,-0.736116\PG=C01 [X(C6H10)]\\@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 1 minutes 58.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 16:23:14 2012.