Entering Link 1 = C:\G09W\l1.exe PID= 2720. 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: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\hexadiene_Ci_opt3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 3.04135 -0.25713 0.43454 C 2.04461 -0.14325 -0.41746 H 3.91416 -0.84072 0.21119 H 3.02674 0.23072 1.39198 H 2.09543 -0.64796 -1.36752 C 0.7795 0.64078 -0.16634 H 0.85838 1.17815 0.77285 H 0.64492 1.37615 -0.9556 C -0.46164 -0.2809 -0.12884 H -0.52629 -0.8337 -1.0619 H -0.33615 -1.00615 0.66858 C -1.76885 0.50378 0.0876 H -1.70349 1.05843 1.01874 C -2.99791 -0.4248 0.12752 H -3.90985 0.14158 0.28101 H -3.09227 -0.9724 -0.80427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0747 estimate D2E/DX2 ! ! R4 R(2,5) 1.077 estimate D2E/DX2 ! ! R5 R(2,6) 1.5094 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.0871 estimate D2E/DX2 ! ! R8 R(6,9) 1.5464 estimate D2E/DX2 ! ! R9 R(9,10) 1.0864 estimate D2E/DX2 ! ! R10 R(9,11) 1.0852 estimate D2E/DX2 ! ! R11 R(9,12) 1.5399 estimate D2E/DX2 ! ! R12 R(12,13) 1.0858 estimate D2E/DX2 ! ! R13 R(12,14) 1.5409 estimate D2E/DX2 ! ! R14 R(14,15) 1.0844 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8775 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8124 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3101 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6531 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8878 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.4507 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.8995 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.5322 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.5398 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6042 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4254 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7487 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.2811 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.8648 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3964 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.3328 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.2365 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.5982 estimate D2E/DX2 ! ! A19 A(9,12,13) 109.2529 estimate D2E/DX2 ! ! A20 A(9,12,14) 111.9407 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4895 estimate D2E/DX2 ! ! A22 A(12,14,15) 111.0801 estimate D2E/DX2 ! ! A23 A(12,14,16) 110.5663 estimate D2E/DX2 ! ! A24 A(15,14,16) 108.1822 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.149 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.0451 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9548 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -1.0588 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 5.8707 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 123.8855 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -115.6719 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -175.1917 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -57.177 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 63.2656 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -56.9728 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 59.9682 estimate D2E/DX2 ! ! D13 D(2,6,9,12) -178.418 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -178.79 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -61.849 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 59.7648 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 63.9283 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.1308 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -57.517 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -58.3802 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -179.8258 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -179.8509 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 58.7035 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 62.8144 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -58.6312 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9652 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -59.9147 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 58.656 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 178.7762 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.041352 -0.257131 0.434540 2 6 0 2.044612 -0.143249 -0.417464 3 1 0 3.914161 -0.840718 0.211191 4 1 0 3.026739 0.230716 1.391982 5 1 0 2.095429 -0.647956 -1.367516 6 6 0 0.779502 0.640781 -0.166336 7 1 0 0.858378 1.178153 0.772847 8 1 0 0.644921 1.376151 -0.955595 9 6 0 -0.461640 -0.280904 -0.128844 10 1 0 -0.526292 -0.833700 -1.061904 11 1 0 -0.336152 -1.006148 0.668581 12 6 0 -1.768849 0.503779 0.087605 13 1 0 -1.703488 1.058434 1.018743 14 6 0 -2.997905 -0.424805 0.127522 15 1 0 -3.909854 0.141584 0.281006 16 1 0 -3.092265 -0.972403 -0.804273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316195 0.000000 3 H 1.073431 2.092100 0.000000 4 H 1.074664 2.092490 1.824761 0.000000 5 H 2.072419 1.076992 2.416042 3.042077 0.000000 6 C 2.506644 1.509395 3.487614 2.765245 2.198941 7 H 2.634362 2.137777 3.705280 2.445966 3.073454 8 H 3.216048 2.134782 4.118717 3.534996 2.524017 9 C 3.548086 2.526568 4.424550 3.839720 2.864897 10 H 3.911503 2.738900 4.619355 4.447309 2.646000 11 H 3.467469 2.755382 4.278053 3.655431 3.191642 12 C 4.882354 3.900798 5.841194 4.977311 4.286784 13 H 4.958378 4.189868 5.984722 4.816583 4.799768 14 C 6.049380 5.079691 6.925073 6.190711 5.312907 15 H 6.964324 6.002054 7.885747 7.025563 6.277294 16 H 6.298217 5.217722 7.080856 6.611599 5.228258 6 7 8 9 10 6 C 0.000000 7 H 1.084921 0.000000 8 H 1.087112 1.752792 0.000000 9 C 1.546396 2.164334 2.157273 0.000000 10 H 2.163616 3.054697 2.503295 1.086445 0.000000 11 H 2.157347 2.491776 3.045621 1.085179 1.749419 12 C 2.564634 2.797617 2.770485 1.539927 2.157352 13 H 2.782820 2.576424 3.084475 2.157075 3.048779 14 C 3.935813 4.225736 4.205564 2.553248 2.773229 15 H 4.737021 4.904327 4.878455 3.498093 3.768697 16 H 4.242629 4.766527 4.416465 2.802600 2.582602 11 12 13 14 15 11 H 0.000000 12 C 2.161026 0.000000 13 H 2.500944 1.085787 0.000000 14 C 2.777703 1.540922 2.160969 0.000000 15 H 3.773440 2.180021 2.500584 1.084437 0.000000 16 H 3.125155 2.173934 3.062089 1.084900 1.757057 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.941252 -0.032183 -0.482688 2 6 0 -1.938221 -0.305578 0.324502 3 1 0 -3.815360 -0.653335 -0.531242 4 1 0 -2.930747 0.826667 -1.128574 5 1 0 -1.985060 -1.176278 0.956640 6 6 0 -0.671036 0.507293 0.432928 7 1 0 -0.753654 1.402742 -0.174031 8 1 0 -0.527533 0.820971 1.463862 9 6 0 0.565318 -0.305952 -0.015851 10 1 0 0.633594 -1.212548 0.578948 11 1 0 0.430901 -0.606960 -1.049746 12 6 0 1.874839 0.492211 0.123668 13 1 0 1.805876 1.399634 -0.468583 14 6 0 3.099058 -0.326148 -0.330220 15 1 0 4.012695 0.248807 -0.226785 16 1 0 3.197058 -1.227560 0.265482 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7006765 1.3029844 1.2801754 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 208.9582955308 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=4687320. SCF Done: E(RHF) = -231.594562957 A.U. after 14 cycles Convg = 0.2411D-08 -V/T = 2.0031 ********************************************************************** 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 -- -11.21038 -11.19088 -11.17388 -11.17351 -11.16878 Alpha occ. eigenvalues -- -11.15875 -1.09538 -1.03835 -0.96086 -0.86392 Alpha occ. eigenvalues -- -0.77114 -0.75713 -0.65455 -0.61765 -0.60240 Alpha occ. eigenvalues -- -0.56904 -0.53977 -0.51337 -0.49629 -0.47675 Alpha occ. eigenvalues -- -0.45943 -0.36257 -0.33934 Alpha virt. eigenvalues -- 0.08336 0.18965 0.27858 0.28771 0.29809 Alpha virt. eigenvalues -- 0.32313 0.33207 0.34061 0.36441 0.37128 Alpha virt. eigenvalues -- 0.38081 0.38414 0.43414 0.44204 0.47711 Alpha virt. eigenvalues -- 0.53694 0.60343 0.87143 0.91179 0.92464 Alpha virt. eigenvalues -- 0.95792 0.97804 0.99005 1.01761 1.02058 Alpha virt. eigenvalues -- 1.04556 1.05776 1.10039 1.12080 1.13817 Alpha virt. eigenvalues -- 1.16388 1.19476 1.25770 1.30157 1.33156 Alpha virt. eigenvalues -- 1.35147 1.36533 1.39297 1.39820 1.42556 Alpha virt. eigenvalues -- 1.43254 1.44356 1.45518 1.63290 1.66451 Alpha virt. eigenvalues -- 1.74114 1.85785 2.02280 2.12578 2.23138 Alpha virt. eigenvalues -- 2.56258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194641 0.545408 0.396104 0.399735 -0.040873 -0.080122 2 C 0.545408 5.265897 -0.051156 -0.054852 0.398060 0.275549 3 H 0.396104 -0.051156 0.465461 -0.021589 -0.002121 0.002624 4 H 0.399735 -0.054852 -0.021589 0.469200 0.002309 -0.001944 5 H -0.040873 0.398060 -0.002121 0.002309 0.458979 -0.040197 6 C -0.080122 0.275549 0.002624 -0.001944 -0.040197 5.471846 7 H 0.001783 -0.049123 0.000056 0.002286 0.002228 0.391410 8 H 0.000890 -0.046330 -0.000061 0.000062 -0.000558 0.382721 9 C 0.000863 -0.082882 -0.000069 0.000053 -0.000218 0.220939 10 H 0.000171 -0.000552 0.000000 0.000003 0.001563 -0.043346 11 H 0.000914 0.001236 -0.000010 0.000054 0.000154 -0.048393 12 C -0.000034 0.003945 0.000000 -0.000002 -0.000041 -0.068527 13 H 0.000002 -0.000048 0.000000 0.000000 0.000000 -0.000580 14 C 0.000000 -0.000081 0.000000 0.000000 0.000001 0.003796 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000065 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000038 7 8 9 10 11 12 1 C 0.001783 0.000890 0.000863 0.000171 0.000914 -0.000034 2 C -0.049123 -0.046330 -0.082882 -0.000552 0.001236 0.003945 3 H 0.000056 -0.000061 -0.000069 0.000000 -0.000010 0.000000 4 H 0.002286 0.000062 0.000053 0.000003 0.000054 -0.000002 5 H 0.002228 -0.000558 -0.000218 0.001563 0.000154 -0.000041 6 C 0.391410 0.382721 0.220939 -0.043346 -0.048393 -0.068527 7 H 0.501911 -0.023719 -0.043666 0.002998 -0.001561 -0.001094 8 H -0.023719 0.507143 -0.047922 -0.001467 0.003221 0.000987 9 C -0.043666 -0.047922 5.526077 0.378712 0.385730 0.247874 10 H 0.002998 -0.001467 0.378712 0.509754 -0.023647 -0.044877 11 H -0.001561 0.003221 0.385730 -0.023647 0.475501 -0.038492 12 C -0.001094 0.000987 0.247874 -0.044877 -0.038492 5.384906 13 H 0.002299 0.000177 -0.062361 0.003185 0.000909 0.371390 14 C -0.000014 0.000005 -0.085766 -0.001211 -0.007784 0.467216 15 H 0.000001 0.000001 0.003347 -0.000027 0.000021 -0.044406 16 H 0.000001 0.000005 -0.002820 0.002296 0.000286 -0.051422 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 C -0.000048 -0.000081 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C -0.000580 0.003796 -0.000065 -0.000038 7 H 0.002299 -0.000014 0.000001 0.000001 8 H 0.000177 0.000005 0.000001 0.000005 9 C -0.062361 -0.085766 0.003347 -0.002820 10 H 0.003185 -0.001211 -0.000027 0.002296 11 H 0.000909 -0.007784 0.000021 0.000286 12 C 0.371390 0.467216 -0.044406 -0.051422 13 H 0.509346 -0.046945 -0.002463 0.003027 14 C -0.046945 5.356497 0.368204 0.366793 15 H -0.002463 0.368204 0.507609 -0.039152 16 H 0.003027 0.366793 -0.039152 0.517283 Mulliken atomic charges: 1 1 C -0.419482 2 C -0.205071 3 H 0.210761 4 H 0.204687 5 H 0.220714 6 C -0.465673 7 H 0.214205 8 H 0.224846 9 C -0.437890 10 H 0.216444 11 H 0.251860 12 C -0.227424 13 H 0.222065 14 C -0.420713 15 H 0.206929 16 H 0.203742 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004034 2 C 0.015642 6 C -0.026622 9 C 0.030415 12 C -0.005359 14 C -0.010042 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 950.8596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1342 Y= -0.0291 Z= 0.1428 Tot= 0.1981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7613 YY= -38.4245 ZZ= -40.8978 XY= 0.5188 XZ= 1.5516 YZ= -2.2948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0668 YY= 1.2700 ZZ= -1.2032 XY= 0.5188 XZ= 1.5516 YZ= -2.2948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3071 YYY= -0.0695 ZZZ= 1.2902 XYY= -0.5886 XXY= -4.4663 XXZ= -2.0458 XZZ= -4.8159 YZZ= 0.3676 YYZ= 0.2621 XYZ= 0.3659 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1088.4903 YYYY= -108.7655 ZZZZ= -89.9176 XXXY= 16.6754 XXXZ= 31.0831 YYYX= -0.0207 YYYZ= -6.8229 ZZZX= 2.9639 ZZZY= -2.4759 XXYY= -203.9871 XXZZ= -221.7840 YYZZ= -31.6181 XXYZ= -13.8113 YYXZ= 0.9058 ZZXY= -1.4126 N-N= 2.089582955308D+02 E-N=-9.556001088277D+02 KE= 2.308826718383D+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 -0.000152484 0.000021145 0.000131144 2 6 -0.000183060 -0.000380095 0.000229183 3 1 -0.000055656 0.000079418 -0.000044686 4 1 0.000034657 -0.000012332 0.000001609 5 1 -0.000051104 0.000120123 -0.000003791 6 6 0.001608452 0.000736348 -0.001494971 7 1 0.000129964 0.000018659 0.000162197 8 1 0.000069050 -0.000152904 0.000231453 9 6 0.006930283 0.013664118 -0.022289211 10 1 0.000969420 -0.000546793 0.000884248 11 1 -0.002016040 0.004054481 0.000537042 12 6 -0.074743481 -0.133775679 0.071286900 13 1 -0.003343825 0.024140111 -0.014510634 14 6 0.071188744 0.126577340 -0.070050660 15 1 -0.003507464 -0.012180221 0.021809451 16 1 0.003122543 -0.022363720 0.013120724 ------------------------------------------------------------------- Cartesian Forces: Max 0.133775679 RMS 0.034594100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112844462 RMS 0.016813379 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00238 0.00642 0.01712 Eigenvalues --- 0.02695 0.03197 0.03197 0.03965 0.04178 Eigenvalues --- 0.04797 0.05312 0.05423 0.09143 0.09163 Eigenvalues --- 0.11515 0.12700 0.12744 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21963 Eigenvalues --- 0.22000 0.23421 0.27960 0.28437 0.28525 Eigenvalues --- 0.31411 0.35149 0.35227 0.35304 0.35376 Eigenvalues --- 0.35406 0.35409 0.35463 0.36360 0.36647 Eigenvalues --- 0.36800 0.62889 RFO step: Lambda=-7.89085091D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.04545893 RMS(Int)= 0.00707035 Iteration 2 RMS(Cart)= 0.00866812 RMS(Int)= 0.00355799 Iteration 3 RMS(Cart)= 0.00005073 RMS(Int)= 0.00355768 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00355768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48725 -0.00008 0.00000 -0.00008 -0.00008 2.48717 R2 2.02849 -0.00008 0.00000 -0.00012 -0.00012 2.02837 R3 2.03082 0.00000 0.00000 -0.00001 -0.00001 2.03081 R4 2.03522 -0.00006 0.00000 -0.00009 -0.00009 2.03513 R5 2.85234 -0.00030 0.00000 -0.00053 -0.00053 2.85181 R6 2.05020 0.00016 0.00000 0.00025 0.00025 2.05046 R7 2.05434 -0.00028 0.00000 -0.00045 -0.00045 2.05389 R8 2.92226 0.00140 0.00000 0.00269 0.00269 2.92496 R9 2.05308 -0.00054 0.00000 -0.00086 -0.00086 2.05222 R10 2.05069 -0.00255 0.00000 -0.00406 -0.00406 2.04663 R11 2.91004 0.00026 0.00000 0.00049 0.00049 2.91053 R12 2.05184 -0.00031 0.00000 -0.00050 -0.00050 2.05134 R13 2.91192 -0.11284 0.00000 -0.21434 -0.21434 2.69758 R14 2.04929 -0.00033 0.00000 -0.00052 -0.00052 2.04877 R15 2.05016 -0.00025 0.00000 -0.00040 -0.00040 2.04976 A1 2.12716 -0.00008 0.00000 -0.00024 -0.00024 2.12693 A2 2.12603 0.00008 0.00000 0.00022 0.00022 2.12625 A3 2.02999 0.00000 0.00000 0.00001 0.00001 2.03001 A4 2.08834 0.00017 0.00000 0.00044 0.00044 2.08878 A5 2.17970 -0.00015 0.00000 -0.00035 -0.00035 2.17935 A6 2.01500 -0.00001 0.00000 -0.00008 -0.00008 2.01491 A7 1.91811 0.00002 0.00000 -0.00041 -0.00041 1.91770 A8 1.91170 0.00027 0.00000 0.00084 0.00084 1.91254 A9 1.94674 -0.00063 0.00000 -0.00153 -0.00153 1.94521 A10 1.87805 -0.00008 0.00000 0.00004 0.00004 1.87808 A11 1.90983 0.00018 0.00000 0.00025 0.00025 1.91008 A12 1.89802 0.00026 0.00000 0.00088 0.00088 1.89890 A13 1.90731 -0.00169 0.00000 -0.00309 -0.00311 1.90420 A14 1.90005 0.00049 0.00000 0.00106 0.00106 1.90111 A15 1.96169 0.00255 0.00000 0.00560 0.00559 1.96728 A16 1.87331 0.00098 0.00000 0.00332 0.00333 1.87664 A17 1.90654 0.00103 0.00000 0.00573 0.00573 1.91227 A18 1.91285 -0.00343 0.00000 -0.01271 -0.01270 1.90015 A19 1.90682 0.00280 0.00000 0.05604 0.04744 1.95426 A20 1.95373 0.04017 0.00000 0.10813 0.10097 2.05470 A21 1.91095 -0.00240 0.00000 0.04245 0.03259 1.94354 A22 1.93871 0.02593 0.00000 0.10242 0.09103 2.02974 A23 1.92975 0.02718 0.00000 0.10629 0.09487 2.02461 A24 1.88814 0.00414 0.00000 0.06463 0.04865 1.93678 D1 0.00260 0.00003 0.00000 0.00020 0.00020 0.00280 D2 3.12493 0.00006 0.00000 0.00042 0.00042 3.12535 D3 -3.14080 -0.00002 0.00000 -0.00014 -0.00014 -3.14094 D4 -0.01848 0.00001 0.00000 0.00009 0.00009 -0.01839 D5 0.10246 -0.00006 0.00000 -0.00025 -0.00025 0.10222 D6 2.16221 0.00001 0.00000 0.00006 0.00006 2.16227 D7 -2.01886 0.00011 0.00000 0.00074 0.00074 -2.01812 D8 -3.05767 -0.00003 0.00000 -0.00003 -0.00003 -3.05770 D9 -0.99793 0.00004 0.00000 0.00028 0.00028 -0.99765 D10 1.10419 0.00014 0.00000 0.00096 0.00096 1.10515 D11 -0.99436 0.00027 0.00000 0.00090 0.00089 -0.99347 D12 1.04664 0.00077 0.00000 0.00374 0.00374 1.05038 D13 -3.11398 -0.00155 0.00000 -0.00793 -0.00793 -3.12191 D14 -3.12047 0.00053 0.00000 0.00225 0.00225 -3.11823 D15 -1.07947 0.00103 0.00000 0.00509 0.00510 -1.07437 D16 1.04309 -0.00129 0.00000 -0.00657 -0.00657 1.03652 D17 1.11576 0.00037 0.00000 0.00156 0.00156 1.11732 D18 -3.12642 0.00088 0.00000 0.00441 0.00441 -3.12201 D19 -1.00386 -0.00145 0.00000 -0.00726 -0.00726 -1.01112 D20 -1.01893 0.01167 0.00000 0.07493 0.07661 -0.94232 D21 -3.13855 -0.01357 0.00000 -0.08797 -0.08963 3.05500 D22 -3.13899 0.01140 0.00000 0.07114 0.07280 -3.06620 D23 1.02457 -0.01384 0.00000 -0.09176 -0.09344 0.93113 D24 1.09632 0.01159 0.00000 0.07113 0.07281 1.16912 D25 -1.02331 -0.01364 0.00000 -0.09177 -0.09343 -1.11674 D26 3.14099 -0.00558 0.00000 -0.02074 -0.02464 3.11635 D27 -1.04571 0.03470 0.00000 0.19835 0.20450 -0.84121 D28 1.02374 -0.03395 0.00000 -0.19199 -0.19814 0.82560 D29 3.12023 0.00633 0.00000 0.02710 0.03100 -3.13196 Item Value Threshold Converged? Maximum Force 0.112844 0.000450 NO RMS Force 0.016813 0.000300 NO Maximum Displacement 0.186106 0.001800 NO RMS Displacement 0.045243 0.001200 NO Predicted change in Energy=-4.426912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.050216 -0.238643 0.425634 2 6 0 2.046920 -0.136951 -0.420128 3 1 0 3.931598 -0.805639 0.193691 4 1 0 3.032862 0.243234 1.386045 5 1 0 2.100643 -0.634906 -1.373526 6 6 0 0.770465 0.623867 -0.156999 7 1 0 0.846125 1.156679 0.785196 8 1 0 0.617998 1.361540 -0.940508 9 6 0 -0.454224 -0.321805 -0.117121 10 1 0 -0.510993 -0.869464 -1.053186 11 1 0 -0.313458 -1.045598 0.676137 12 6 0 -1.777669 0.428720 0.122414 13 1 0 -1.736920 1.050284 1.011433 14 6 0 -2.988048 -0.326322 0.071029 15 1 0 -3.903699 0.220150 0.266889 16 1 0 -3.103170 -0.982562 -0.784915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316153 0.000000 3 H 1.073366 2.091871 0.000000 4 H 1.074660 2.092578 1.824710 0.000000 5 H 2.072605 1.076946 2.416136 3.042268 0.000000 6 C 2.506122 1.509112 3.487008 2.764833 2.198595 7 H 2.633292 2.137334 3.704148 2.444835 3.073056 8 H 3.215994 2.134968 4.118618 3.534830 2.524191 9 C 3.547197 2.526204 4.423362 3.839082 2.864251 10 H 3.907308 2.735006 4.614693 4.443743 2.641643 11 H 3.468174 2.756596 4.279116 3.655532 3.193380 12 C 4.883215 3.904077 5.841613 4.977185 4.290739 13 H 4.992110 4.216200 6.020402 4.852059 4.822322 14 C 6.049303 5.062410 6.937311 6.189104 5.298749 15 H 6.970842 6.000782 7.902498 7.026302 6.282851 16 H 6.315300 5.231783 7.104712 6.623181 5.248524 6 7 8 9 10 6 C 0.000000 7 H 1.085055 0.000000 8 H 1.086874 1.752731 0.000000 9 C 1.547821 2.165871 2.158999 0.000000 10 H 2.162250 3.053961 2.502938 1.085989 0.000000 11 H 2.157804 2.491294 3.045565 1.083028 1.749458 12 C 2.570825 2.802409 2.781938 1.540185 2.161432 13 H 2.798937 2.595115 3.074507 2.191249 3.074246 14 C 3.883462 4.172554 4.107998 2.540803 2.773926 15 H 4.710677 4.868938 4.817295 3.512841 3.800042 16 H 4.240276 4.757997 4.400695 2.810598 2.608475 11 12 13 14 15 11 H 0.000000 12 C 2.150380 0.000000 13 H 2.555658 1.085522 0.000000 14 C 2.834950 1.427496 2.084400 0.000000 15 H 3.828764 2.141117 2.436884 1.084163 0.000000 16 H 3.149784 2.138204 3.037429 1.084687 1.787080 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950442 0.036747 -0.455744 2 6 0 -1.938990 -0.327141 0.303736 3 1 0 -3.834726 -0.564599 -0.548158 4 1 0 -2.937188 0.953608 -1.016176 5 1 0 -1.988812 -1.253834 0.850151 6 6 0 -0.658229 0.454059 0.467435 7 1 0 -0.737377 1.404782 -0.049486 8 1 0 -0.492492 0.665288 1.520625 9 6 0 0.557711 -0.330943 -0.081210 10 1 0 0.617784 -1.290970 0.422884 11 1 0 0.403711 -0.525269 -1.135474 12 6 0 1.885571 0.428908 0.096504 13 1 0 1.842573 1.426729 -0.328774 14 6 0 3.089668 -0.242536 -0.273709 15 1 0 4.008353 0.322208 -0.161939 16 1 0 3.206442 -1.252507 0.104269 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6527147 1.3039771 1.2832608 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 210.0890233000 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=4687320. SCF Done: E(RHF) = -231.641870538 A.U. after 13 cycles Convg = 0.5903D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093634 -0.000004038 0.000061062 2 6 -0.000221216 -0.000463786 0.000245329 3 1 0.000011024 0.000062868 -0.000038554 4 1 -0.000000940 -0.000022120 -0.000003594 5 1 0.000042266 0.000069355 -0.000033297 6 6 0.000127584 0.000833702 -0.000620814 7 1 0.000003011 -0.000033549 -0.000013399 8 1 -0.000157929 -0.000255373 0.000211837 9 6 -0.000249825 0.013843060 -0.017921525 10 1 -0.000045195 -0.000654275 0.000698809 11 1 -0.000841027 0.001602753 0.001543581 12 6 -0.057278890 -0.095655644 0.061493494 13 1 0.001479870 0.019599674 -0.016070989 14 6 0.052543970 0.086255076 -0.061931430 15 1 0.001938864 -0.010875486 0.017929877 16 1 0.002742068 -0.014302217 0.014449613 ------------------------------------------------------------------- Cartesian Forces: Max 0.095655644 RMS 0.025932067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.079762896 RMS 0.011860754 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= -4.73D-02 DEPred=-4.43D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 4.52D-01 DXNew= 5.0454D-01 1.3557D+00 Trust test= 1.07D+00 RLast= 4.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00238 0.00642 0.01712 Eigenvalues --- 0.01965 0.03197 0.03197 0.03252 0.03949 Eigenvalues --- 0.04187 0.05308 0.05423 0.09130 0.09209 Eigenvalues --- 0.12689 0.12736 0.12861 0.15797 0.15998 Eigenvalues --- 0.16000 0.16000 0.16180 0.16828 0.21956 Eigenvalues --- 0.21995 0.22000 0.24091 0.27968 0.29044 Eigenvalues --- 0.31412 0.35149 0.35227 0.35313 0.35380 Eigenvalues --- 0.35406 0.35430 0.35749 0.36360 0.36647 Eigenvalues --- 0.36800 0.62889 RFO step: Lambda=-6.38265386D-03 EMin= 2.29774261D-03 Quartic linear search produced a step of 1.34043. Iteration 1 RMS(Cart)= 0.04945544 RMS(Int)= 0.03694061 Iteration 2 RMS(Cart)= 0.04394615 RMS(Int)= 0.01043211 Iteration 3 RMS(Cart)= 0.00340168 RMS(Int)= 0.01017866 Iteration 4 RMS(Cart)= 0.00003219 RMS(Int)= 0.01017861 Iteration 5 RMS(Cart)= 0.00000150 RMS(Int)= 0.01017861 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01017861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48717 -0.00005 -0.00011 -0.00004 -0.00014 2.48703 R2 2.02837 -0.00002 -0.00016 0.00019 0.00002 2.02839 R3 2.03081 -0.00001 -0.00001 -0.00007 -0.00008 2.03074 R4 2.03513 0.00000 -0.00012 0.00020 0.00008 2.03522 R5 2.85181 -0.00008 -0.00072 0.00071 -0.00001 2.85180 R6 2.05046 -0.00003 0.00034 -0.00078 -0.00044 2.05001 R7 2.05389 -0.00030 -0.00060 -0.00094 -0.00154 2.05235 R8 2.92496 -0.00011 0.00361 -0.00774 -0.00413 2.92082 R9 2.05222 -0.00027 -0.00116 0.00026 -0.00089 2.05133 R10 2.04663 -0.00005 -0.00545 0.00929 0.00385 2.05047 R11 2.91053 -0.00606 0.00065 -0.05031 -0.04966 2.86087 R12 2.05134 -0.00188 -0.00067 -0.01120 -0.01187 2.03947 R13 2.69758 -0.07976 -0.28731 -0.10750 -0.39481 2.30276 R14 2.04877 -0.00388 -0.00069 -0.02418 -0.02487 2.02390 R15 2.04976 -0.00304 -0.00054 -0.01899 -0.01952 2.03024 A1 2.12693 -0.00002 -0.00032 0.00039 0.00007 2.12700 A2 2.12625 0.00002 0.00030 -0.00043 -0.00013 2.12612 A3 2.03001 0.00001 0.00002 0.00004 0.00006 2.03007 A4 2.08878 0.00004 0.00059 -0.00089 -0.00030 2.08848 A5 2.17935 -0.00010 -0.00047 -0.00005 -0.00053 2.17882 A6 2.01491 0.00006 -0.00011 0.00098 0.00086 2.01577 A7 1.91770 0.00009 -0.00055 0.00248 0.00193 1.91963 A8 1.91254 0.00038 0.00113 0.00319 0.00432 1.91686 A9 1.94521 -0.00059 -0.00205 -0.00227 -0.00432 1.94089 A10 1.87808 -0.00005 0.00005 0.00050 0.00054 1.87862 A11 1.91008 0.00016 0.00033 0.00029 0.00063 1.91071 A12 1.89890 0.00003 0.00118 -0.00417 -0.00299 1.89592 A13 1.90420 -0.00023 -0.00417 0.00889 0.00467 1.90887 A14 1.90111 0.00041 0.00143 0.00329 0.00471 1.90583 A15 1.96728 0.00050 0.00749 -0.01125 -0.00377 1.96351 A16 1.87664 0.00041 0.00447 -0.00128 0.00317 1.87981 A17 1.91227 0.00054 0.00769 -0.01110 -0.00340 1.90887 A18 1.90015 -0.00163 -0.01702 0.01192 -0.00508 1.89508 A19 1.95426 -0.00043 0.06359 -0.06211 -0.01743 1.93683 A20 2.05470 0.01924 0.13534 -0.04937 0.07053 2.12524 A21 1.94354 0.00218 0.04368 0.04688 0.07352 2.01706 A22 2.02974 0.01309 0.12202 -0.01095 0.06831 2.09805 A23 2.02461 0.01506 0.12716 0.00569 0.09016 2.11478 A24 1.93678 0.00176 0.06521 0.03587 0.05440 1.99119 D1 0.00280 0.00004 0.00026 0.00011 0.00038 0.00317 D2 3.12535 0.00009 0.00057 0.00259 0.00316 3.12851 D3 -3.14094 -0.00001 -0.00018 -0.00015 -0.00033 -3.14127 D4 -0.01839 0.00004 0.00012 0.00233 0.00245 -0.01594 D5 0.10222 -0.00011 -0.00033 -0.00133 -0.00167 0.10055 D6 2.16227 0.00012 0.00008 0.00267 0.00276 2.16502 D7 -2.01812 0.00003 0.00099 -0.00188 -0.00090 -2.01902 D8 -3.05770 -0.00006 -0.00004 0.00104 0.00100 -3.05670 D9 -0.99765 0.00017 0.00037 0.00504 0.00542 -0.99222 D10 1.10515 0.00007 0.00128 0.00049 0.00177 1.10692 D11 -0.99347 -0.00006 0.00120 -0.00742 -0.00624 -0.99971 D12 1.05038 0.00054 0.00501 -0.00209 0.00293 1.05331 D13 -3.12191 -0.00091 -0.01063 0.00794 -0.00268 -3.12459 D14 -3.11823 0.00011 0.00301 -0.00926 -0.00626 -3.12448 D15 -1.07437 0.00071 0.00683 -0.00393 0.00291 -1.07146 D16 1.03652 -0.00075 -0.00881 0.00611 -0.00270 1.03382 D17 1.11732 0.00006 0.00209 -0.00763 -0.00555 1.11177 D18 -3.12201 0.00066 0.00591 -0.00231 0.00362 -3.11839 D19 -1.01112 -0.00080 -0.00973 0.00773 -0.00199 -1.01311 D20 -0.94232 0.01030 0.10269 -0.00579 0.09784 -0.84448 D21 3.05500 -0.01160 -0.12014 0.03767 -0.08338 2.97162 D22 -3.06620 0.00987 0.09758 -0.00165 0.09683 -2.96936 D23 0.93113 -0.01203 -0.12525 0.04181 -0.08439 0.84674 D24 1.16912 0.01001 0.09759 -0.00067 0.09785 1.26698 D25 -1.11674 -0.01189 -0.12524 0.04279 -0.08337 -1.20011 D26 3.11635 -0.00744 -0.03302 -0.24866 -0.28582 2.83053 D27 -0.84121 0.02733 0.27411 -0.19754 0.08859 -0.75262 D28 0.82560 -0.02796 -0.26559 -0.15615 -0.43375 0.39185 D29 -3.13196 0.00682 0.04155 -0.10503 -0.05934 3.09189 Item Value Threshold Converged? Maximum Force 0.079763 0.000450 NO RMS Force 0.011861 0.000300 NO Maximum Displacement 0.306805 0.001800 NO RMS Displacement 0.083975 0.001200 NO Predicted change in Energy=-4.199333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.018451 -0.218244 0.436638 2 6 0 2.017225 -0.136531 -0.413615 3 1 0 3.911043 -0.769555 0.209752 4 1 0 2.988282 0.265722 1.395635 5 1 0 2.084305 -0.635753 -1.365553 6 6 0 0.727833 0.604909 -0.158399 7 1 0 0.788901 1.142067 0.782116 8 1 0 0.561249 1.335589 -0.944449 9 6 0 -0.476126 -0.363647 -0.121439 10 1 0 -0.525342 -0.912703 -1.056566 11 1 0 -0.330186 -1.083925 0.676851 12 6 0 -1.789423 0.353104 0.109706 13 1 0 -1.713480 1.041114 0.937736 14 6 0 -2.860237 -0.217370 -0.003561 15 1 0 -3.744218 0.204885 0.429244 16 1 0 -3.049631 -0.887077 -0.822011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316078 0.000000 3 H 1.073378 2.091853 0.000000 4 H 1.074620 2.092401 1.824720 0.000000 5 H 2.072398 1.076991 2.415876 3.042037 0.000000 6 C 2.505709 1.509105 3.486762 2.764000 2.199200 7 H 2.634520 2.138543 3.705356 2.445744 3.074280 8 H 3.218639 2.137472 4.121277 3.537103 2.526503 9 C 3.541844 2.520664 4.418336 3.834024 2.859662 10 H 3.907736 2.735046 4.615794 4.443819 2.642429 11 H 3.467056 2.756267 4.278438 3.653824 3.194063 12 C 4.852728 3.873522 5.810824 4.948506 4.261455 13 H 4.922220 4.138979 5.953464 4.787219 4.747651 14 C 5.895146 4.895336 6.797105 6.032935 5.145733 15 H 6.775897 5.832769 7.720150 6.801777 6.156269 16 H 6.233230 5.138398 7.037707 6.534776 5.168743 6 7 8 9 10 6 C 0.000000 7 H 1.084821 0.000000 8 H 1.086057 1.752228 0.000000 9 C 1.545634 2.164227 2.154274 0.000000 10 H 2.163400 3.054516 2.499614 1.085517 0.000000 11 H 2.160834 2.493687 3.045869 1.085064 1.752751 12 C 2.543986 2.778912 2.757205 1.513905 2.135500 13 H 2.711419 2.509247 2.967107 2.150872 3.034191 14 C 3.684341 3.972602 3.873438 2.391501 2.654062 15 H 4.528199 4.642413 4.658602 3.362574 3.717230 16 H 4.115293 4.628713 4.241898 2.718034 2.535293 11 12 13 14 15 11 H 0.000000 12 C 2.125106 0.000000 13 H 2.548990 1.079239 0.000000 14 C 2.759535 1.218570 1.945476 0.000000 15 H 3.657588 1.986277 2.254272 1.071000 0.000000 16 H 3.111385 1.998567 2.932564 1.074355 1.800131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924186 0.106225 -0.423879 2 6 0 -1.907622 -0.345286 0.279537 3 1 0 -3.820692 -0.468701 -0.557590 4 1 0 -2.903266 1.072322 -0.894013 5 1 0 -1.965784 -1.319196 0.735636 6 6 0 -0.612143 0.397552 0.497078 7 1 0 -0.681354 1.394875 0.075898 8 1 0 -0.421708 0.502214 1.561174 9 6 0 0.576873 -0.351995 -0.145888 10 1 0 0.633972 -1.355502 0.264062 11 1 0 0.407021 -0.440990 -1.213874 12 6 0 1.896302 0.356588 0.075306 13 1 0 1.816308 1.405758 -0.164694 14 6 0 2.960512 -0.167176 -0.204052 15 1 0 3.843053 0.429892 -0.312099 16 1 0 3.154032 -1.196123 0.036894 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5630098 1.3579947 1.3381496 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 214.7515724772 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=4687320. SCF Done: E(RHF) = -231.651601064 A.U. after 13 cycles Convg = 0.7524D-08 -V/T = 1.9997 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 0.000181725 -0.000221161 0.000034224 2 6 0.000630559 0.001167799 0.000226733 3 1 -0.000018080 -0.000136167 0.000103027 4 1 0.000049721 0.000081176 -0.000002518 5 1 -0.000075035 0.000064262 -0.000006411 6 6 0.002288066 -0.002478354 -0.001247121 7 1 0.000057916 -0.000073373 0.000177127 8 1 0.000151250 0.000063299 -0.000296567 9 6 0.010471378 0.012401928 -0.024384878 10 1 0.001935892 -0.002352070 -0.000217340 11 1 -0.000766476 0.002415084 0.000309548 12 6 0.161933994 0.040142160 0.084732478 13 1 0.003632908 0.015758719 -0.008587020 14 6 -0.174189629 -0.043538749 -0.064778470 15 1 -0.006346116 -0.004824405 0.004020305 16 1 0.000061926 -0.018470148 0.009916882 ------------------------------------------------------------------- Cartesian Forces: Max 0.174189629 RMS 0.039048831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.194604512 RMS 0.024381477 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= -9.73D-03 DEPred=-4.20D-02 R= 2.32D-01 Trust test= 2.32D-01 RLast= 7.19D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00254 0.00642 0.01002 Eigenvalues --- 0.01429 0.01711 0.03197 0.03197 0.03971 Eigenvalues --- 0.04213 0.05299 0.05438 0.09082 0.09192 Eigenvalues --- 0.12663 0.12756 0.13980 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16234 0.21951 0.21993 Eigenvalues --- 0.22000 0.22724 0.27967 0.29021 0.31412 Eigenvalues --- 0.35148 0.35226 0.35312 0.35376 0.35406 Eigenvalues --- 0.35430 0.35725 0.36360 0.36647 0.36800 Eigenvalues --- 0.62888 0.67138 RFO step: Lambda=-5.98340030D-02 EMin= 2.29997050D-03 Quartic linear search produced a step of -0.37525. Iteration 1 RMS(Cart)= 0.05534132 RMS(Int)= 0.02537226 Iteration 2 RMS(Cart)= 0.01891525 RMS(Int)= 0.00469607 Iteration 3 RMS(Cart)= 0.00095742 RMS(Int)= 0.00461917 Iteration 4 RMS(Cart)= 0.00000531 RMS(Int)= 0.00461916 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00461916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48703 0.00027 0.00005 0.00014 0.00019 2.48722 R2 2.02839 0.00003 -0.00001 0.00009 0.00008 2.02847 R3 2.03074 0.00003 0.00003 0.00000 0.00003 2.03077 R4 2.03522 -0.00003 -0.00003 0.00004 0.00001 2.03523 R5 2.85180 0.00013 0.00000 0.00031 0.00032 2.85212 R6 2.05001 0.00012 0.00017 -0.00017 -0.00001 2.05001 R7 2.05235 0.00023 0.00058 -0.00036 0.00022 2.05257 R8 2.92082 0.00161 0.00155 -0.00074 0.00082 2.92164 R9 2.05133 0.00129 0.00033 0.00124 0.00158 2.05291 R10 2.05047 -0.00148 -0.00144 0.00168 0.00023 2.05071 R11 2.86087 0.01162 0.01864 -0.00980 0.00884 2.86971 R12 2.03947 0.00371 0.00445 -0.00167 0.00278 2.04225 R13 2.30276 0.19460 0.14815 0.11932 0.26748 2.57024 R14 2.02390 0.00496 0.00933 -0.00674 0.00259 2.02649 R15 2.03024 0.00395 0.00733 -0.00523 0.00209 2.03233 A1 2.12700 0.00006 -0.00003 0.00019 0.00017 2.12716 A2 2.12612 -0.00001 0.00005 -0.00013 -0.00008 2.12604 A3 2.03007 -0.00005 -0.00002 -0.00006 -0.00009 2.02998 A4 2.08848 -0.00006 0.00011 -0.00029 -0.00018 2.08830 A5 2.17882 0.00030 0.00020 0.00030 0.00050 2.17932 A6 2.01577 -0.00025 -0.00032 0.00000 -0.00032 2.01545 A7 1.91963 -0.00066 -0.00072 -0.00058 -0.00130 1.91833 A8 1.91686 -0.00058 -0.00162 0.00143 -0.00019 1.91667 A9 1.94089 0.00180 0.00162 0.00108 0.00270 1.94359 A10 1.87862 0.00032 -0.00020 0.00074 0.00054 1.87917 A11 1.91071 -0.00060 -0.00023 -0.00102 -0.00126 1.90945 A12 1.89592 -0.00032 0.00112 -0.00169 -0.00057 1.89535 A13 1.90887 -0.00251 -0.00175 0.00095 -0.00083 1.90804 A14 1.90583 -0.00079 -0.00177 -0.00109 -0.00284 1.90298 A15 1.96351 0.00463 0.00141 0.00422 0.00562 1.96913 A16 1.87981 0.00061 -0.00119 0.00150 0.00033 1.88014 A17 1.90887 0.00100 0.00128 0.00479 0.00605 1.91492 A18 1.89508 -0.00310 0.00191 -0.01055 -0.00864 1.88644 A19 1.93683 -0.00287 0.00654 0.04251 0.03801 1.97485 A20 2.12524 0.01943 -0.02647 0.07852 0.04144 2.16668 A21 2.01706 -0.00130 -0.02759 0.09464 0.05572 2.07278 A22 2.09805 0.00652 -0.02563 0.07735 0.03272 2.13077 A23 2.11478 0.00826 -0.03383 0.09115 0.03832 2.15310 A24 1.99119 -0.00557 -0.02042 0.04753 0.00812 1.99931 D1 0.00317 -0.00008 -0.00014 -0.00007 -0.00021 0.00296 D2 3.12851 -0.00020 -0.00119 0.00093 -0.00025 3.12825 D3 -3.14127 -0.00001 0.00012 -0.00029 -0.00016 -3.14143 D4 -0.01594 -0.00014 -0.00092 0.00072 -0.00020 -0.01614 D5 0.10055 0.00022 0.00062 0.00005 0.00068 0.10123 D6 2.16502 -0.00014 -0.00103 0.00149 0.00045 2.16547 D7 -2.01902 0.00023 0.00034 0.00102 0.00136 -2.01766 D8 -3.05670 0.00010 -0.00038 0.00102 0.00064 -3.05605 D9 -0.99222 -0.00026 -0.00204 0.00245 0.00041 -0.99181 D10 1.10692 0.00011 -0.00066 0.00198 0.00132 1.10824 D11 -0.99971 0.00109 0.00234 -0.00005 0.00230 -0.99741 D12 1.05331 -0.00007 -0.00110 0.00168 0.00058 1.05389 D13 -3.12459 -0.00152 0.00101 -0.00965 -0.00864 -3.13323 D14 -3.12448 0.00115 0.00235 0.00066 0.00301 -3.12147 D15 -1.07146 -0.00001 -0.00109 0.00238 0.00129 -1.07017 D16 1.03382 -0.00146 0.00101 -0.00894 -0.00793 1.02589 D17 1.11177 0.00129 0.00208 0.00130 0.00339 1.11516 D18 -3.11839 0.00012 -0.00136 0.00303 0.00167 -3.11673 D19 -1.01311 -0.00132 0.00075 -0.00830 -0.00755 -1.02066 D20 -0.84448 0.00948 -0.03671 0.16623 0.13042 -0.71406 D21 2.97162 -0.01091 0.03129 -0.17748 -0.14706 2.82456 D22 -2.96936 0.00887 -0.03634 0.15882 0.12335 -2.84601 D23 0.84674 -0.01152 0.03167 -0.18489 -0.15413 0.69261 D24 1.26698 0.00934 -0.03672 0.16034 0.12451 1.39149 D25 -1.20011 -0.01105 0.03129 -0.18337 -0.15297 -1.35308 D26 2.83053 0.00553 0.10725 -0.17619 -0.06835 2.76218 D27 -0.75262 0.02851 -0.03324 0.40670 0.37403 -0.37858 D28 0.39185 -0.01568 0.16276 -0.51584 -0.35365 0.03820 D29 3.09189 0.00731 0.02227 0.06705 0.08873 -3.10257 Item Value Threshold Converged? Maximum Force 0.194605 0.000450 NO RMS Force 0.024381 0.000300 NO Maximum Displacement 0.254046 0.001800 NO RMS Displacement 0.069998 0.001200 NO Predicted change in Energy=-5.373795D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.052073 -0.225073 0.424326 2 6 0 2.042478 -0.132244 -0.414973 3 1 0 3.941917 -0.774395 0.182141 4 1 0 3.031803 0.247357 1.389333 5 1 0 2.099874 -0.619953 -1.373496 6 6 0 0.755905 0.606857 -0.138622 7 1 0 0.827799 1.132715 0.807492 8 1 0 0.582276 1.346731 -0.914647 9 6 0 -0.450905 -0.358737 -0.099162 10 1 0 -0.509530 -0.899447 -1.039565 11 1 0 -0.296385 -1.086199 0.691125 12 6 0 -1.766125 0.352738 0.165589 13 1 0 -1.686532 1.128215 0.914078 14 6 0 -2.989233 -0.181876 -0.095373 15 1 0 -3.878653 0.165622 0.392640 16 1 0 -3.148116 -0.979726 -0.798802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316178 0.000000 3 H 1.073420 2.092074 0.000000 4 H 1.074635 2.092459 1.824719 0.000000 5 H 2.072385 1.076995 2.415985 3.042029 0.000000 6 C 2.506273 1.509274 3.487322 2.764705 2.199142 7 H 2.633971 2.137753 3.704844 2.445410 3.073553 8 H 3.219210 2.137576 4.121809 3.537955 2.526161 9 C 3.544399 2.523488 4.421401 3.835651 2.863325 10 H 3.909319 2.737052 4.617747 4.444743 2.645489 11 H 3.467693 2.757492 4.280128 3.652766 3.197202 12 C 4.859613 3.883003 5.818285 4.952652 4.273272 13 H 4.952335 4.154593 5.986242 4.823324 4.756674 14 C 6.063773 5.042095 6.961964 6.216226 5.265408 15 H 6.941803 5.983374 7.879675 6.982441 6.283244 16 H 6.364581 5.273311 7.160515 6.669712 5.291607 6 7 8 9 10 6 C 0.000000 7 H 1.084817 0.000000 8 H 1.086175 1.752669 0.000000 9 C 1.546066 2.163685 2.154321 0.000000 10 H 2.163787 3.054464 2.500592 1.086352 0.000000 11 H 2.159221 2.490163 3.044618 1.085187 1.753737 12 C 2.552990 2.783674 2.769462 1.518583 2.144619 13 H 2.710256 2.516592 2.922238 2.182763 3.051797 14 C 3.827536 4.136792 3.970331 2.544486 2.748697 15 H 4.685730 4.822661 4.796239 3.502326 3.812686 16 H 4.265497 4.780218 4.397914 2.854833 2.650764 11 12 13 14 15 11 H 0.000000 12 C 2.122937 0.000000 13 H 2.624090 1.080711 0.000000 14 C 2.947510 1.360113 2.105317 0.000000 15 H 3.806415 2.132919 2.450282 1.072371 0.000000 16 H 3.219253 2.148350 3.084412 1.075463 1.806943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958619 0.076850 -0.412430 2 6 0 -1.930486 -0.344479 0.293084 3 1 0 -3.851249 -0.509662 -0.519418 4 1 0 -2.951481 1.028680 -0.911235 5 1 0 -1.975098 -1.304805 0.778576 6 6 0 -0.639163 0.415407 0.474648 7 1 0 -0.722975 1.399095 0.025024 8 1 0 -0.438472 0.552815 1.533241 9 6 0 0.552149 -0.339204 -0.159116 10 1 0 0.622359 -1.331491 0.277459 11 1 0 0.370448 -0.458159 -1.222350 12 6 0 1.871944 0.391558 0.014724 13 1 0 1.788246 1.459556 -0.127790 14 6 0 3.092186 -0.193342 -0.122427 15 1 0 3.976283 0.375908 -0.332920 16 1 0 3.253877 -1.252684 -0.031488 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5768637 1.3099812 1.2879240 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 211.2538830044 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=4687320. SCF Done: E(RHF) = -231.681459234 A.U. after 12 cycles Convg = 0.6006D-08 -V/T = 2.0023 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 -0.000153005 0.000014029 0.000084480 2 6 0.000162098 0.000231273 -0.000019839 3 1 -0.000083021 -0.000019659 0.000002064 4 1 0.000038535 0.000019941 0.000008233 5 1 -0.000061927 0.000084206 0.000012100 6 6 0.000483408 -0.000100913 -0.000453800 7 1 0.000172559 0.000122368 0.000156563 8 1 0.000281235 0.000034919 -0.000143232 9 6 -0.002382584 0.006246897 -0.016249178 10 1 0.000820291 -0.001474445 0.001042083 11 1 0.000381983 0.000901616 0.000329454 12 6 -0.041643613 -0.036699989 0.019540611 13 1 -0.004009721 0.002853272 -0.005524171 14 6 0.040092412 0.022397085 0.001870838 15 1 0.000136454 0.008091625 -0.003506533 16 1 0.005764897 -0.002702226 0.002850327 ------------------------------------------------------------------- Cartesian Forces: Max 0.041643613 RMS 0.011246405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.052515763 RMS 0.006925643 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.99D-02 DEPred=-5.37D-02 R= 5.56D-01 SS= 1.41D+00 RLast= 6.89D-01 DXNew= 8.4853D-01 2.0675D+00 Trust test= 5.56D-01 RLast= 6.89D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00251 0.00301 0.00642 Eigenvalues --- 0.01062 0.01711 0.03197 0.03197 0.03936 Eigenvalues --- 0.04200 0.05299 0.05437 0.09104 0.09238 Eigenvalues --- 0.12678 0.12789 0.15087 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16347 0.21955 0.21992 Eigenvalues --- 0.22000 0.22360 0.27966 0.28977 0.31412 Eigenvalues --- 0.35148 0.35226 0.35311 0.35376 0.35406 Eigenvalues --- 0.35429 0.35703 0.36360 0.36647 0.36800 Eigenvalues --- 0.62889 0.77605 RFO step: Lambda=-1.73250235D-02 EMin= 2.29996497D-03 Quartic linear search produced a step of -0.13589. Iteration 1 RMS(Cart)= 0.07792624 RMS(Int)= 0.04343504 Iteration 2 RMS(Cart)= 0.05030747 RMS(Int)= 0.00704930 Iteration 3 RMS(Cart)= 0.00723849 RMS(Int)= 0.00358116 Iteration 4 RMS(Cart)= 0.00010708 RMS(Int)= 0.00357964 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00357964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48722 -0.00009 -0.00003 -0.00004 -0.00007 2.48715 R2 2.02847 -0.00006 -0.00001 -0.00006 -0.00007 2.02840 R3 2.03077 0.00002 0.00000 0.00003 0.00003 2.03079 R4 2.03523 -0.00005 0.00000 -0.00007 -0.00008 2.03515 R5 2.85212 -0.00026 -0.00004 -0.00039 -0.00043 2.85169 R6 2.05001 0.00021 0.00000 0.00031 0.00031 2.05032 R7 2.05257 0.00008 -0.00003 0.00001 -0.00002 2.05256 R8 2.92164 0.00091 -0.00011 0.00155 0.00144 2.92308 R9 2.05291 -0.00021 -0.00021 0.00031 0.00010 2.05301 R10 2.05071 -0.00031 -0.00003 0.00097 0.00094 2.05165 R11 2.86971 -0.00048 -0.00120 -0.00773 -0.00893 2.86077 R12 2.04225 -0.00207 -0.00038 -0.00578 -0.00616 2.03609 R13 2.57024 -0.05252 -0.03635 -0.04710 -0.08345 2.48680 R14 2.02649 0.00091 -0.00035 -0.00228 -0.00263 2.02386 R15 2.03233 -0.00071 -0.00028 -0.00492 -0.00520 2.02713 A1 2.12716 -0.00007 -0.00002 -0.00014 -0.00017 2.12700 A2 2.12604 0.00006 0.00001 0.00017 0.00018 2.12622 A3 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A4 2.08830 0.00015 0.00002 0.00036 0.00039 2.08869 A5 2.17932 -0.00014 -0.00007 -0.00025 -0.00032 2.17900 A6 2.01545 -0.00001 0.00004 -0.00013 -0.00008 2.01537 A7 1.91833 -0.00019 0.00018 -0.00164 -0.00146 1.91687 A8 1.91667 -0.00021 0.00003 -0.00063 -0.00060 1.91607 A9 1.94359 0.00018 -0.00037 0.00161 0.00124 1.94483 A10 1.87917 0.00002 -0.00007 0.00025 0.00017 1.87934 A11 1.90945 0.00001 0.00017 -0.00027 -0.00010 1.90935 A12 1.89535 0.00018 0.00008 0.00067 0.00074 1.89609 A13 1.90804 -0.00037 0.00011 0.00084 0.00092 1.90896 A14 1.90298 -0.00015 0.00039 -0.00487 -0.00450 1.89849 A15 1.96913 0.00007 -0.00076 0.00258 0.00180 1.97092 A16 1.88014 -0.00024 -0.00005 -0.00434 -0.00438 1.87577 A17 1.91492 0.00109 -0.00082 0.01143 0.01059 1.92551 A18 1.88644 -0.00043 0.00117 -0.00617 -0.00500 1.88144 A19 1.97485 0.00558 -0.00517 0.05615 0.03420 2.00905 A20 2.16668 0.00282 -0.00563 0.04316 0.02069 2.18737 A21 2.07278 -0.00486 -0.00757 0.03752 0.01302 2.08580 A22 2.13077 -0.00150 -0.00445 -0.00901 -0.01514 2.11563 A23 2.15310 -0.00446 -0.00521 -0.01589 -0.02279 2.13031 A24 1.99931 0.00595 -0.00110 0.02499 0.02217 2.02148 D1 0.00296 -0.00002 0.00003 -0.00031 -0.00028 0.00268 D2 3.12825 -0.00007 0.00003 -0.00180 -0.00177 3.12649 D3 -3.14143 0.00000 0.00002 0.00025 0.00027 -3.14117 D4 -0.01614 -0.00005 0.00003 -0.00124 -0.00122 -0.01736 D5 0.10123 0.00013 -0.00009 0.00244 0.00235 0.10358 D6 2.16547 -0.00008 -0.00006 0.00138 0.00132 2.16679 D7 -2.01766 0.00013 -0.00018 0.00284 0.00265 -2.01501 D8 -3.05605 0.00009 -0.00009 0.00101 0.00093 -3.05513 D9 -0.99181 -0.00012 -0.00006 -0.00005 -0.00011 -0.99192 D10 1.10824 0.00008 -0.00018 0.00141 0.00123 1.10946 D11 -0.99741 0.00051 -0.00031 0.00508 0.00477 -0.99264 D12 1.05389 -0.00007 -0.00008 -0.00247 -0.00254 1.05134 D13 -3.13323 -0.00067 0.00117 -0.01194 -0.01076 3.13919 D14 -3.12147 0.00062 -0.00041 0.00628 0.00587 -3.11561 D15 -1.07017 0.00004 -0.00018 -0.00127 -0.00145 -1.07162 D16 1.02589 -0.00056 0.00108 -0.01074 -0.00966 1.01623 D17 1.11516 0.00048 -0.00046 0.00575 0.00529 1.12045 D18 -3.11673 -0.00010 -0.00023 -0.00180 -0.00202 -3.11875 D19 -1.02066 -0.00070 0.00103 -0.01127 -0.01024 -1.03090 D20 -0.71406 0.00373 -0.01772 0.16047 0.14376 -0.57030 D21 2.82456 -0.00493 0.01998 -0.22456 -0.20557 2.61900 D22 -2.84601 0.00337 -0.01676 0.14935 0.13357 -2.71244 D23 0.69261 -0.00529 0.02094 -0.23568 -0.21576 0.47685 D24 1.39149 0.00329 -0.01692 0.15177 0.13586 1.52734 D25 -1.35308 -0.00537 0.02079 -0.23326 -0.21347 -1.56655 D26 2.76218 0.01254 0.00929 0.55916 0.56720 -2.95380 D27 -0.37858 0.00968 -0.05083 0.42037 0.36856 -0.01002 D28 0.03820 0.00113 0.04806 0.15019 0.19923 0.23743 D29 -3.10257 -0.00173 -0.01206 0.01139 0.00059 -3.10198 Item Value Threshold Converged? Maximum Force 0.052516 0.000450 NO RMS Force 0.006926 0.000300 NO Maximum Displacement 0.679667 0.001800 NO RMS Displacement 0.129273 0.001200 NO Predicted change in Energy=-1.747325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058396 -0.195203 0.373835 2 6 0 2.019521 -0.114457 -0.430185 3 1 0 3.953967 -0.715509 0.092083 4 1 0 3.057448 0.258114 1.348194 5 1 0 2.057886 -0.582260 -1.399474 6 6 0 0.723131 0.582207 -0.096635 7 1 0 0.814173 1.092451 0.856543 8 1 0 0.503319 1.331125 -0.851992 9 6 0 -0.455705 -0.417327 -0.033755 10 1 0 -0.530030 -0.946921 -0.979419 11 1 0 -0.248829 -1.153610 0.736832 12 6 0 -1.774215 0.246262 0.302303 13 1 0 -1.703195 1.098600 0.957573 14 6 0 -2.957911 -0.167552 -0.096898 15 1 0 -3.830880 0.439121 0.032976 16 1 0 -3.078427 -1.032457 -0.719893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316142 0.000000 3 H 1.073383 2.091915 0.000000 4 H 1.074649 2.092542 1.824693 0.000000 5 H 2.072549 1.076955 2.416117 3.042208 0.000000 6 C 2.505828 1.509048 3.486831 2.764345 2.198851 7 H 2.632033 2.136624 3.702895 2.443384 3.072636 8 H 3.218811 2.136936 4.121524 3.537760 2.525363 9 C 3.544627 2.525002 4.421534 3.835134 2.865403 10 H 3.908092 2.737676 4.616048 4.442960 2.647024 11 H 3.462376 2.754484 4.274474 3.646669 3.195494 12 C 4.853261 3.880605 5.812166 4.943582 4.274049 13 H 4.968645 4.154034 6.003628 4.850023 4.746229 14 C 6.034758 4.988861 6.936140 6.201131 5.198741 15 H 6.926809 5.894758 7.870230 7.015100 6.145950 16 H 6.289502 5.188038 7.086207 6.602387 5.200599 6 7 8 9 10 6 C 0.000000 7 H 1.084982 0.000000 8 H 1.086167 1.752908 0.000000 9 C 1.546828 2.164406 2.155533 0.000000 10 H 2.165168 3.055598 2.504704 1.086404 0.000000 11 H 2.156950 2.487789 3.043681 1.085686 1.751374 12 C 2.551225 2.779023 2.774254 1.513854 2.148138 13 H 2.695380 2.519402 2.863092 2.199318 3.051624 14 C 3.756621 4.089654 3.846597 2.515434 2.698308 15 H 4.558101 4.762522 4.512662 3.482781 3.720439 16 H 4.177012 4.706667 4.293352 2.779899 2.563006 11 12 13 14 15 11 H 0.000000 12 C 2.115481 0.000000 13 H 2.690048 1.077451 0.000000 14 C 3.001090 1.315956 2.071077 0.000000 15 H 3.982875 2.083171 2.411812 1.070979 0.000000 16 H 3.184863 2.093078 3.040815 1.072710 1.816188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962765 0.080763 -0.357599 2 6 0 -1.913487 -0.340043 0.316322 3 1 0 -3.860308 -0.503270 -0.431579 4 1 0 -2.968778 1.029338 -0.862613 5 1 0 -1.945099 -1.297090 0.809165 6 6 0 -0.613942 0.415522 0.448714 7 1 0 -0.711079 1.396906 -0.003654 8 1 0 -0.377171 0.558463 1.499078 9 6 0 0.553457 -0.346059 -0.221996 10 1 0 0.633585 -1.338349 0.212991 11 1 0 0.329569 -0.469756 -1.277120 12 6 0 1.874740 0.384583 -0.111869 13 1 0 1.804814 1.459726 -0.120787 14 6 0 3.058734 -0.187542 -0.061161 15 1 0 3.936417 0.374035 0.186422 16 1 0 3.177628 -1.253345 -0.086365 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8996696 1.3251478 1.3015026 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 212.2942446807 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=4687320. SCF Done: E(RHF) = -231.688196673 A.U. after 13 cycles Convg = 0.3019D-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 -0.000256695 0.000154673 0.000100056 2 6 -0.000242460 -0.000477742 -0.000368914 3 1 -0.000053174 0.000066985 -0.000066273 4 1 0.000005610 -0.000037247 0.000002342 5 1 0.000034216 0.000049272 -0.000001390 6 6 -0.001003646 0.001443442 0.000428546 7 1 0.000030055 0.000032809 -0.000058608 8 1 0.000173862 0.000257928 -0.000173636 9 6 -0.002414906 -0.006966289 0.004767874 10 1 -0.001168191 0.000383365 0.001518130 11 1 0.004347518 -0.001006845 -0.000452008 12 6 0.001505702 0.000033388 0.003297704 13 1 -0.000433703 0.002874421 -0.003867889 14 6 0.003314714 0.009171528 -0.014373387 15 1 -0.004276389 -0.004489369 0.010323715 16 1 0.000437487 -0.001490317 -0.001076262 ------------------------------------------------------------------- Cartesian Forces: Max 0.014373387 RMS 0.003511350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010314953 RMS 0.002101751 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.74D-03 DEPred=-1.75D-02 R= 3.86D-01 Trust test= 3.86D-01 RLast= 8.36D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00247 0.00642 0.00945 Eigenvalues --- 0.01711 0.02633 0.03197 0.03198 0.04086 Eigenvalues --- 0.04195 0.05301 0.05433 0.09112 0.09230 Eigenvalues --- 0.12684 0.12922 0.14570 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16475 0.21849 0.21961 Eigenvalues --- 0.22000 0.22305 0.27947 0.28865 0.31410 Eigenvalues --- 0.35144 0.35197 0.35240 0.35381 0.35406 Eigenvalues --- 0.35414 0.35607 0.36360 0.36647 0.36800 Eigenvalues --- 0.43352 0.62889 RFO step: Lambda=-8.05501523D-03 EMin= 2.29999500D-03 Quartic linear search produced a step of -0.25897. Iteration 1 RMS(Cart)= 0.05880528 RMS(Int)= 0.04288313 Iteration 2 RMS(Cart)= 0.03414384 RMS(Int)= 0.00973700 Iteration 3 RMS(Cart)= 0.00819974 RMS(Int)= 0.00503302 Iteration 4 RMS(Cart)= 0.00022561 RMS(Int)= 0.00502808 Iteration 5 RMS(Cart)= 0.00000309 RMS(Int)= 0.00502808 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00502808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48715 -0.00023 0.00002 -0.00037 -0.00035 2.48680 R2 2.02840 -0.00006 0.00002 -0.00017 -0.00016 2.02824 R3 2.03079 -0.00001 -0.00001 -0.00001 -0.00002 2.03078 R4 2.03515 -0.00002 0.00002 -0.00009 -0.00007 2.03508 R5 2.85169 -0.00025 0.00011 -0.00094 -0.00083 2.85086 R6 2.05032 -0.00003 -0.00008 0.00015 0.00007 2.05039 R7 2.05256 0.00026 0.00000 0.00054 0.00054 2.05310 R8 2.92308 -0.00003 -0.00037 0.00028 -0.00010 2.92298 R9 2.05301 -0.00143 -0.00003 -0.00311 -0.00313 2.04988 R10 2.05165 0.00119 -0.00024 0.00435 0.00411 2.05576 R11 2.86077 0.00093 0.00231 -0.00974 -0.00743 2.85334 R12 2.03609 -0.00011 0.00160 -0.00690 -0.00530 2.03079 R13 2.48680 0.00102 0.02161 -0.10342 -0.08181 2.40498 R14 2.02386 0.00219 0.00068 0.00080 0.00148 2.02534 R15 2.02713 0.00178 0.00135 -0.00218 -0.00084 2.02629 A1 2.12700 -0.00010 0.00004 -0.00058 -0.00053 2.12646 A2 2.12622 0.00007 -0.00005 0.00043 0.00038 2.12660 A3 2.02997 0.00003 0.00000 0.00015 0.00015 2.03012 A4 2.08869 0.00016 -0.00010 0.00079 0.00069 2.08938 A5 2.17900 -0.00035 0.00008 -0.00149 -0.00141 2.17759 A6 2.01537 0.00019 0.00002 0.00071 0.00073 2.01610 A7 1.91687 0.00030 0.00038 0.00036 0.00074 1.91760 A8 1.91607 -0.00001 0.00016 -0.00177 -0.00162 1.91446 A9 1.94483 -0.00075 -0.00032 -0.00186 -0.00218 1.94265 A10 1.87934 -0.00015 -0.00005 -0.00003 -0.00007 1.87927 A11 1.90935 0.00021 0.00003 0.00122 0.00125 1.91059 A12 1.89609 0.00042 -0.00019 0.00217 0.00197 1.89806 A13 1.90896 0.00200 -0.00024 0.00142 0.00107 1.91002 A14 1.89849 -0.00129 0.00116 -0.00894 -0.00767 1.89082 A15 1.97092 -0.00435 -0.00046 -0.01584 -0.01632 1.95460 A16 1.87577 -0.00077 0.00113 -0.00620 -0.00511 1.87066 A17 1.92551 -0.00034 -0.00274 -0.00377 -0.00662 1.91889 A18 1.88144 0.00490 0.00129 0.03398 0.03530 1.91674 A19 2.00905 0.00128 -0.00886 0.02238 0.01436 2.02341 A20 2.18737 -0.00123 -0.00536 -0.01158 -0.01609 2.17128 A21 2.08580 -0.00004 -0.00337 -0.00052 -0.00303 2.08277 A22 2.11563 0.00253 0.00392 0.01416 -0.00549 2.11014 A23 2.13031 -0.00110 0.00590 -0.01079 -0.02846 2.10186 A24 2.02148 0.00020 -0.00574 0.05724 0.02732 2.04880 D1 0.00268 0.00003 0.00007 -0.00007 0.00000 0.00269 D2 3.12649 0.00008 0.00046 0.00021 0.00066 3.12715 D3 -3.14117 0.00000 -0.00007 -0.00002 -0.00009 -3.14125 D4 -0.01736 0.00005 0.00032 0.00026 0.00057 -0.01679 D5 0.10358 -0.00002 -0.00061 0.00224 0.00163 0.10521 D6 2.16679 -0.00002 -0.00034 0.00135 0.00101 2.16780 D7 -2.01501 0.00001 -0.00069 0.00169 0.00100 -2.01401 D8 -3.05513 0.00003 -0.00024 0.00251 0.00227 -3.05286 D9 -0.99192 0.00003 0.00003 0.00162 0.00165 -0.99027 D10 1.10946 0.00006 -0.00032 0.00196 0.00164 1.11110 D11 -0.99264 -0.00035 -0.00124 0.00215 0.00093 -0.99172 D12 1.05134 -0.00088 0.00066 -0.00958 -0.00893 1.04242 D13 3.13919 0.00165 0.00279 0.01702 0.01981 -3.12419 D14 -3.11561 -0.00038 -0.00152 0.00210 0.00059 -3.11502 D15 -1.07162 -0.00092 0.00037 -0.00964 -0.00926 -1.08089 D16 1.01623 0.00162 0.00250 0.01697 0.01947 1.03570 D17 1.12045 -0.00056 -0.00137 0.00021 -0.00116 1.11929 D18 -3.11875 -0.00109 0.00052 -0.01153 -0.01101 -3.12976 D19 -1.03090 0.00144 0.00265 0.01508 0.01772 -1.01318 D20 -0.57030 -0.00064 -0.03723 0.03707 0.00003 -0.57027 D21 2.61900 -0.00087 0.05324 -0.21691 -0.16369 2.45531 D22 -2.71244 0.00011 -0.03459 0.04929 0.01478 -2.69767 D23 0.47685 -0.00012 0.05587 -0.20469 -0.14894 0.32791 D24 1.52734 -0.00162 -0.03518 0.03910 0.00395 1.53129 D25 -1.56655 -0.00185 0.05528 -0.21489 -0.15976 -1.72631 D26 -2.95380 -0.01005 -0.14689 -0.21370 -0.35837 2.97101 D27 -0.01002 0.00007 -0.09545 0.16895 0.07109 0.06107 D28 0.23743 -0.01031 -0.05159 -0.47852 -0.52770 -0.29027 D29 -3.10198 -0.00019 -0.00015 -0.09587 -0.09823 3.08297 Item Value Threshold Converged? Maximum Force 0.010315 0.000450 NO RMS Force 0.002102 0.000300 NO Maximum Displacement 0.272718 0.001800 NO RMS Displacement 0.078474 0.001200 NO Predicted change in Energy=-7.313389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.045562 -0.186029 0.363490 2 6 0 1.996963 -0.127615 -0.429458 3 1 0 3.941151 -0.705463 0.080503 4 1 0 3.053185 0.285473 1.329141 5 1 0 2.026631 -0.613072 -1.390294 6 6 0 0.701091 0.567308 -0.092269 7 1 0 0.801057 1.097591 0.849045 8 1 0 0.467794 1.299571 -0.860216 9 6 0 -0.468215 -0.440510 0.005417 10 1 0 -0.550557 -0.989306 -0.926634 11 1 0 -0.233185 -1.162979 0.784032 12 6 0 -1.778157 0.241954 0.318734 13 1 0 -1.715508 1.117050 0.939336 14 6 0 -2.897188 -0.078834 -0.195592 15 1 0 -3.813050 0.334483 0.177292 16 1 0 -2.968928 -0.917039 -0.860440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315956 0.000000 3 H 1.073300 2.091371 0.000000 4 H 1.074641 2.092587 1.824701 0.000000 5 H 2.072763 1.076919 2.416023 3.042454 0.000000 6 C 2.504351 1.508608 3.485367 2.762641 2.198914 7 H 2.630826 2.136795 3.701601 2.441743 3.072953 8 H 3.217041 2.135597 4.119384 3.536372 2.523720 9 C 3.541131 2.522721 4.417957 3.831391 2.863921 10 H 3.904068 2.734877 4.611976 4.438529 2.645454 11 H 3.446951 2.741915 4.257858 3.632546 3.183844 12 C 4.842875 3.866252 5.802140 4.936060 4.257729 13 H 4.969648 4.147919 6.004743 4.856326 4.735410 14 C 5.969953 4.899978 6.872537 6.153412 5.094774 15 H 6.880854 5.859857 7.824224 6.962352 6.120217 16 H 6.181138 5.046683 6.977057 6.519674 5.032768 6 7 8 9 10 6 C 0.000000 7 H 1.085019 0.000000 8 H 1.086453 1.753122 0.000000 9 C 1.546776 2.165298 2.157154 0.000000 10 H 2.164679 3.055329 2.506074 1.084747 0.000000 11 H 2.152828 2.486776 3.042873 1.087861 1.748504 12 C 2.534058 2.768698 2.748230 1.509925 2.138679 13 H 2.684470 2.518260 2.835226 2.203165 3.045602 14 C 3.657293 4.018988 3.696597 2.463965 2.621080 15 H 4.528172 4.724782 4.509261 3.437742 3.689842 16 H 4.032669 4.603679 4.089550 2.688932 2.420356 11 12 13 14 15 11 H 0.000000 12 C 2.139457 0.000000 13 H 2.723955 1.074646 0.000000 14 C 3.038411 1.272661 2.028440 0.000000 15 H 3.927589 2.041900 2.364911 1.071763 0.000000 16 H 3.201416 2.037561 2.991283 1.072268 1.831867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954134 0.108781 -0.317717 2 6 0 -1.890899 -0.360778 0.299362 3 1 0 -3.854322 -0.467911 -0.412908 4 1 0 -2.969714 1.091528 -0.752250 5 1 0 -1.912948 -1.350975 0.722182 6 6 0 -0.588183 0.383758 0.455871 7 1 0 -0.694534 1.396081 0.080162 8 1 0 -0.327638 0.448312 1.508643 9 6 0 0.559914 -0.327882 -0.297759 10 1 0 0.648133 -1.348340 0.059396 11 1 0 0.297636 -0.378067 -1.352337 12 6 0 1.876877 0.391699 -0.131381 13 1 0 1.819982 1.461007 -0.040771 14 6 0 2.998454 -0.188607 0.026660 15 1 0 3.915322 0.364774 -0.015741 16 1 0 3.065911 -1.258234 -0.006594 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9683500 1.3510302 1.3265676 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 213.7015358941 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=4687320. SCF Done: E(RHF) = -231.685431411 A.U. after 12 cycles Convg = 0.3201D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229071 -0.000202258 0.000031272 2 6 0.000301228 0.000406411 0.000027418 3 1 0.000070823 -0.000048999 0.000048371 4 1 -0.000000208 0.000027608 -0.000033258 5 1 0.000023857 0.000034227 -0.000022844 6 6 0.001630106 0.000161224 -0.001085846 7 1 -0.000069480 -0.000146049 -0.000020559 8 1 -0.000179259 -0.000073691 -0.000026015 9 6 0.003376790 0.000571234 0.001504199 10 1 -0.000673845 -0.000567543 -0.000039928 11 1 -0.000347984 0.001486079 0.000009597 12 6 0.059424264 0.026081798 0.012559360 13 1 0.001033254 -0.003793065 0.009653767 14 6 -0.056634385 -0.030260950 -0.008724633 15 1 -0.003320673 0.006446980 -0.010084119 16 1 -0.004863560 -0.000123007 -0.003796782 ------------------------------------------------------------------- Cartesian Forces: Max 0.059424264 RMS 0.013609850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.072163239 RMS 0.009071015 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 2.77D-03 DEPred=-7.31D-03 R=-3.78D-01 Trust test=-3.78D-01 RLast= 7.13D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00279 0.00642 0.01535 Eigenvalues --- 0.01712 0.03197 0.03197 0.03912 0.04204 Eigenvalues --- 0.04281 0.05335 0.05430 0.09024 0.09103 Eigenvalues --- 0.12468 0.12673 0.14959 0.15923 0.15999 Eigenvalues --- 0.16000 0.16000 0.16427 0.21708 0.21940 Eigenvalues --- 0.22000 0.22030 0.27946 0.28904 0.31411 Eigenvalues --- 0.35146 0.35187 0.35278 0.35333 0.35406 Eigenvalues --- 0.35424 0.35607 0.36360 0.36647 0.36800 Eigenvalues --- 0.61768 0.62900 RFO step: Lambda=-3.92327161D-03 EMin= 2.29641975D-03 Quartic linear search produced a step of -0.59752. Iteration 1 RMS(Cart)= 0.08322237 RMS(Int)= 0.00884450 Iteration 2 RMS(Cart)= 0.00902082 RMS(Int)= 0.00099722 Iteration 3 RMS(Cart)= 0.00015222 RMS(Int)= 0.00098761 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00098761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48680 0.00028 0.00021 -0.00014 0.00007 2.48687 R2 2.02824 0.00007 0.00009 -0.00006 0.00003 2.02828 R3 2.03078 -0.00002 0.00001 -0.00005 -0.00004 2.03073 R4 2.03508 0.00001 0.00004 -0.00003 0.00001 2.03510 R5 2.85086 0.00043 0.00050 -0.00013 0.00036 2.85122 R6 2.05039 -0.00010 -0.00004 -0.00020 -0.00024 2.05015 R7 2.05310 0.00001 -0.00032 0.00059 0.00027 2.05337 R8 2.92298 0.00169 0.00006 0.00181 0.00187 2.92485 R9 2.04988 0.00037 0.00187 -0.00300 -0.00113 2.04874 R10 2.05576 -0.00106 -0.00246 0.00153 -0.00093 2.05483 R11 2.85334 0.00296 0.00444 0.00592 0.01036 2.86370 R12 2.03079 0.00255 0.00317 0.00261 0.00578 2.03657 R13 2.40498 0.07216 0.04889 0.06262 0.11150 2.51648 R14 2.02534 0.00182 -0.00089 0.00683 0.00595 2.03129 R15 2.02629 0.00278 0.00050 0.00714 0.00764 2.03393 A1 2.12646 0.00009 0.00032 -0.00030 0.00002 2.12648 A2 2.12660 -0.00006 -0.00023 0.00020 -0.00003 2.12657 A3 2.03012 -0.00003 -0.00009 0.00010 0.00001 2.03013 A4 2.08938 -0.00015 -0.00041 0.00030 -0.00012 2.08926 A5 2.17759 0.00028 0.00084 -0.00082 0.00002 2.17761 A6 2.01610 -0.00013 -0.00044 0.00055 0.00011 2.01621 A7 1.91760 -0.00022 -0.00044 0.00127 0.00083 1.91843 A8 1.91446 -0.00015 0.00097 -0.00108 -0.00011 1.91434 A9 1.94265 0.00084 0.00130 -0.00195 -0.00065 1.94200 A10 1.87927 0.00018 0.00004 0.00012 0.00017 1.87944 A11 1.91059 -0.00034 -0.00074 0.00052 -0.00022 1.91037 A12 1.89806 -0.00034 -0.00118 0.00118 0.00000 1.89807 A13 1.91002 -0.00053 -0.00064 -0.00055 -0.00117 1.90885 A14 1.89082 -0.00032 0.00458 -0.00483 -0.00032 1.89051 A15 1.95460 0.00228 0.00975 -0.01338 -0.00365 1.95095 A16 1.87066 0.00049 0.00305 0.00004 0.00315 1.87381 A17 1.91889 -0.00093 0.00396 -0.01506 -0.01106 1.90784 A18 1.91674 -0.00106 -0.02109 0.03451 0.01342 1.93017 A19 2.02341 -0.00375 -0.00858 -0.00117 -0.00814 2.01527 A20 2.17128 0.00254 0.00962 -0.00422 0.00701 2.17829 A21 2.08277 0.00150 0.00181 0.00250 0.00592 2.08869 A22 2.11014 0.00444 0.00328 0.02573 0.02462 2.13475 A23 2.10186 0.00439 0.01700 0.00744 0.02005 2.12191 A24 2.04880 -0.00619 -0.01633 -0.00968 -0.03044 2.01837 D1 0.00269 -0.00001 0.00000 0.00033 0.00033 0.00302 D2 3.12715 -0.00005 -0.00040 0.00200 0.00160 3.12875 D3 -3.14125 -0.00001 0.00005 -0.00046 -0.00041 3.14152 D4 -0.01679 -0.00005 -0.00034 0.00120 0.00086 -0.01592 D5 0.10521 0.00005 -0.00097 0.00201 0.00104 0.10625 D6 2.16780 0.00005 -0.00060 0.00228 0.00167 2.16948 D7 -2.01401 0.00007 -0.00060 0.00179 0.00119 -2.01282 D8 -3.05286 0.00001 -0.00135 0.00362 0.00226 -3.05060 D9 -0.99027 0.00001 -0.00098 0.00388 0.00290 -0.98738 D10 1.11110 0.00003 -0.00098 0.00339 0.00241 1.11351 D11 -0.99172 -0.00006 -0.00055 -0.00212 -0.00268 -0.99440 D12 1.04242 0.00006 0.00533 -0.00508 0.00026 1.04268 D13 -3.12419 -0.00004 -0.01184 0.02636 0.01453 -3.10966 D14 -3.11502 -0.00011 -0.00035 -0.00280 -0.00315 -3.11817 D15 -1.08089 0.00001 0.00554 -0.00575 -0.00021 -1.08109 D16 1.03570 -0.00009 -0.01163 0.02569 0.01406 1.04975 D17 1.11929 0.00006 0.00069 -0.00392 -0.00323 1.11606 D18 -3.12976 0.00018 0.00658 -0.00687 -0.00029 -3.13004 D19 -1.01318 0.00009 -0.01059 0.02457 0.01398 -0.99920 D20 -0.57027 -0.00236 -0.00002 -0.14513 -0.14524 -0.71551 D21 2.45531 0.00069 0.09781 -0.17402 -0.07620 2.37911 D22 -2.69767 -0.00258 -0.00883 -0.12479 -0.13370 -2.83136 D23 0.32791 0.00047 0.08899 -0.15369 -0.06465 0.26326 D24 1.53129 -0.00199 -0.00236 -0.13652 -0.13888 1.39241 D25 -1.72631 0.00106 0.09546 -0.16541 -0.06984 -1.79615 D26 2.97101 0.00887 0.21413 -0.08366 0.13033 3.10135 D27 0.06107 -0.00373 -0.04248 -0.20209 -0.24420 -0.18314 D28 -0.29027 0.01169 0.31531 -0.11372 0.20122 -0.08905 D29 3.08297 -0.00091 0.05870 -0.23215 -0.17332 2.90965 Item Value Threshold Converged? Maximum Force 0.072163 0.000450 NO RMS Force 0.009071 0.000300 NO Maximum Displacement 0.336861 0.001800 NO RMS Displacement 0.085592 0.001200 NO Predicted change in Energy=-4.538417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.064343 -0.157455 0.336225 2 6 0 1.997515 -0.138451 -0.434070 3 1 0 3.960968 -0.672816 0.049032 4 1 0 3.086784 0.344463 1.286162 5 1 0 2.012879 -0.653381 -1.379787 6 6 0 0.699873 0.550100 -0.089835 7 1 0 0.812970 1.112896 0.830739 8 1 0 0.438562 1.252830 -0.876332 9 6 0 -0.452668 -0.470788 0.068327 10 1 0 -0.548929 -1.048582 -0.843957 11 1 0 -0.189253 -1.162950 0.864505 12 6 0 -1.771280 0.212169 0.370460 13 1 0 -1.718898 1.033952 1.065712 14 6 0 -2.936225 -0.100832 -0.193691 15 1 0 -3.855200 0.386493 0.077293 16 1 0 -2.992793 -0.765064 -1.038699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315993 0.000000 3 H 1.073319 2.091430 0.000000 4 H 1.074618 2.092584 1.824704 0.000000 5 H 2.072732 1.076926 2.415978 3.042408 0.000000 6 C 2.504572 1.508800 3.485620 2.762788 2.199166 7 H 2.631923 2.137466 3.702665 2.442976 3.073426 8 H 3.217752 2.135790 4.119679 3.537597 2.523011 9 C 3.541089 2.523142 4.418299 3.830858 2.865187 10 H 3.904187 2.735092 4.612787 4.438061 2.646916 11 H 3.446155 2.741870 4.257882 3.630772 3.185262 12 C 4.849850 3.869628 5.809061 4.945382 4.258216 13 H 4.983071 4.175596 6.017273 4.859894 4.770086 14 C 6.024188 4.939736 6.925125 6.218110 5.119157 15 H 6.945718 5.898418 7.887675 7.046578 6.135045 16 H 6.240874 5.065708 7.038925 6.602824 5.018523 6 7 8 9 10 6 C 0.000000 7 H 1.084890 0.000000 8 H 1.086596 1.753241 0.000000 9 C 1.547765 2.165910 2.158132 0.000000 10 H 2.164253 3.054728 2.504534 1.084147 0.000000 11 H 2.153102 2.486979 3.043133 1.087370 1.749654 12 C 2.536270 2.775160 2.742420 1.515406 2.135051 13 H 2.723941 2.543973 2.911027 2.205076 3.058204 14 C 3.695363 4.071739 3.699674 2.524595 2.649577 15 H 4.561073 4.784052 4.482893 3.508880 3.720157 16 H 4.033086 4.637388 3.984026 2.786457 2.467950 11 12 13 14 15 11 H 0.000000 12 C 2.153565 0.000000 13 H 2.684525 1.077705 0.000000 14 C 3.129493 1.331665 2.087036 0.000000 15 H 4.057048 2.111648 2.441304 1.074910 0.000000 16 H 3.411794 2.105423 3.047592 1.076309 1.820787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969979 0.131746 -0.272477 2 6 0 -1.892456 -0.393673 0.270401 3 1 0 -3.870093 -0.436807 -0.408694 4 1 0 -2.998090 1.154438 -0.601283 5 1 0 -1.902393 -1.422694 0.587868 6 6 0 -0.589628 0.338283 0.478622 7 1 0 -0.707069 1.384126 0.215169 8 1 0 -0.307100 0.291661 1.526809 9 6 0 0.545364 -0.283002 -0.370715 10 1 0 0.645637 -1.333773 -0.123326 11 1 0 0.260757 -0.222053 -1.418407 12 6 0 1.869657 0.415524 -0.136697 13 1 0 1.819866 1.489293 -0.059307 14 6 0 3.037512 -0.203625 0.024861 15 1 0 3.959779 0.333521 0.152648 16 1 0 3.095890 -1.269233 0.164557 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7712405 1.3346016 1.3115383 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 212.2743159400 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=4687320. SCF Done: E(RHF) = -231.689340215 A.U. after 12 cycles Convg = 0.2892D-08 -V/T = 2.0020 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 0.000192995 -0.000157742 0.000013985 2 6 0.000322850 0.000369561 0.000141987 3 1 0.000038556 -0.000068451 0.000061527 4 1 0.000003271 0.000026102 -0.000016797 5 1 -0.000041405 0.000045590 0.000014126 6 6 0.001201592 0.000607786 -0.001005558 7 1 0.000056872 -0.000019436 0.000046340 8 1 -0.000174255 -0.000294748 0.000199507 9 6 -0.002291080 0.002755832 -0.003405683 10 1 0.000175752 -0.001418505 -0.000201150 11 1 -0.001921767 0.001709613 0.000468200 12 6 -0.014073642 -0.003778249 -0.008368580 13 1 -0.002300205 -0.005816106 0.006218005 14 6 0.017276865 0.011893423 -0.001382111 15 1 0.002202917 0.001291903 0.000186042 16 1 -0.000669316 -0.007146574 0.007030160 ------------------------------------------------------------------- Cartesian Forces: Max 0.017276865 RMS 0.004439873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020346402 RMS 0.003012972 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 DE= -1.14D-03 DEPred=-4.54D-03 R= 2.52D-01 Trust test= 2.52D-01 RLast= 6.93D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00230 0.00641 0.00721 0.01711 Eigenvalues --- 0.02282 0.03197 0.03198 0.03914 0.04206 Eigenvalues --- 0.04357 0.05344 0.05432 0.09033 0.09096 Eigenvalues --- 0.12542 0.12669 0.14953 0.15999 0.16000 Eigenvalues --- 0.16000 0.16074 0.16367 0.21736 0.21931 Eigenvalues --- 0.21978 0.22002 0.27983 0.28885 0.31412 Eigenvalues --- 0.35148 0.35208 0.35278 0.35365 0.35405 Eigenvalues --- 0.35420 0.35583 0.36360 0.36647 0.36800 Eigenvalues --- 0.56390 0.62890 RFO step: Lambda=-4.04110100D-03 EMin= 1.57204860D-03 Quartic linear search produced a step of -0.40739. Iteration 1 RMS(Cart)= 0.03640799 RMS(Int)= 0.02614677 Iteration 2 RMS(Cart)= 0.02763420 RMS(Int)= 0.00391293 Iteration 3 RMS(Cart)= 0.00132210 RMS(Int)= 0.00360693 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00360693 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00360693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48687 0.00023 0.00011 -0.00010 0.00001 2.48688 R2 2.02828 0.00005 0.00005 -0.00004 0.00001 2.02828 R3 2.03073 0.00000 0.00002 -0.00008 -0.00006 2.03068 R4 2.03510 -0.00003 0.00002 -0.00007 -0.00005 2.03505 R5 2.85122 0.00030 0.00019 0.00010 0.00029 2.85151 R6 2.05015 0.00004 0.00007 -0.00027 -0.00020 2.04995 R7 2.05337 -0.00029 -0.00033 0.00052 0.00019 2.05355 R8 2.92485 0.00158 -0.00072 0.00430 0.00358 2.92843 R9 2.04874 0.00091 0.00174 -0.00356 -0.00182 2.04692 R10 2.05483 -0.00121 -0.00130 0.00154 0.00024 2.05507 R11 2.86370 -0.00299 -0.00119 0.00155 0.00036 2.86406 R12 2.03657 -0.00054 -0.00020 0.00211 0.00191 2.03848 R13 2.51648 -0.02035 -0.01209 0.04345 0.03136 2.54784 R14 2.03129 -0.00125 -0.00303 0.00723 0.00421 2.03549 R15 2.03393 -0.00107 -0.00277 0.00791 0.00514 2.03907 A1 2.12648 0.00007 0.00021 -0.00028 -0.00007 2.12640 A2 2.12657 -0.00004 -0.00014 0.00019 0.00005 2.12662 A3 2.03013 -0.00003 -0.00007 0.00009 0.00002 2.03015 A4 2.08926 -0.00008 -0.00023 0.00033 0.00009 2.08936 A5 2.17761 0.00026 0.00057 -0.00085 -0.00028 2.17733 A6 2.01621 -0.00018 -0.00034 0.00053 0.00019 2.01640 A7 1.91843 -0.00029 -0.00064 0.00133 0.00069 1.91912 A8 1.91434 0.00003 0.00070 -0.00089 -0.00019 1.91416 A9 1.94200 0.00061 0.00115 -0.00195 -0.00080 1.94121 A10 1.87944 0.00013 -0.00004 0.00020 0.00016 1.87960 A11 1.91037 -0.00014 -0.00042 0.00047 0.00006 1.91043 A12 1.89807 -0.00037 -0.00081 0.00091 0.00010 1.89817 A13 1.90885 -0.00059 0.00004 0.00175 0.00186 1.91071 A14 1.89051 0.00075 0.00325 -0.00657 -0.00335 1.88716 A15 1.95095 0.00159 0.00814 -0.01757 -0.00941 1.94154 A16 1.87381 0.00026 0.00080 -0.00037 0.00043 1.87424 A17 1.90784 0.00040 0.00720 -0.01781 -0.01055 1.89729 A18 1.93017 -0.00245 -0.01985 0.04119 0.02132 1.95149 A19 2.01527 0.00134 -0.00253 0.00444 -0.00474 2.01053 A20 2.17829 -0.00128 0.00370 -0.00656 -0.00948 2.16880 A21 2.08869 0.00000 -0.00118 0.00957 0.00164 2.09033 A22 2.13475 -0.00223 -0.00779 0.03218 0.00874 2.14349 A23 2.12191 0.00135 0.00342 0.01352 0.00129 2.12320 A24 2.01837 0.00173 0.00127 -0.00325 -0.01792 2.00045 D1 0.00302 -0.00003 -0.00014 0.00041 0.00028 0.00329 D2 3.12875 -0.00009 -0.00092 0.00147 0.00055 3.12930 D3 3.14152 0.00001 0.00020 -0.00026 -0.00006 3.14146 D4 -0.01592 -0.00006 -0.00058 0.00080 0.00021 -0.01571 D5 0.10625 0.00007 -0.00109 0.00359 0.00250 0.10876 D6 2.16948 0.00008 -0.00109 0.00410 0.00300 2.17248 D7 -2.01282 0.00004 -0.00089 0.00339 0.00250 -2.01033 D8 -3.05060 0.00001 -0.00184 0.00461 0.00277 -3.04784 D9 -0.98738 0.00002 -0.00185 0.00511 0.00326 -0.98411 D10 1.11351 -0.00002 -0.00165 0.00441 0.00276 1.11627 D11 -0.99440 0.00013 0.00071 -0.00503 -0.00432 -0.99872 D12 1.04268 0.00054 0.00353 -0.00820 -0.00467 1.03801 D13 -3.10966 -0.00100 -0.01399 0.02769 0.01371 -3.09595 D14 -3.11817 0.00019 0.00104 -0.00574 -0.00471 -3.12288 D15 -1.08109 0.00059 0.00386 -0.00891 -0.00505 -1.08615 D16 1.04975 -0.00095 -0.01366 0.02698 0.01333 1.06308 D17 1.11606 0.00031 0.00179 -0.00677 -0.00499 1.11107 D18 -3.13004 0.00072 0.00460 -0.00994 -0.00534 -3.13538 D19 -0.99920 -0.00082 -0.01292 0.02595 0.01305 -0.98615 D20 -0.71551 -0.00137 0.05916 -0.26829 -0.20880 -0.92431 D21 2.37911 0.00027 0.09773 -0.08216 0.01518 2.39429 D22 -2.83136 -0.00193 0.04845 -0.24692 -0.19810 -3.02946 D23 0.26326 -0.00029 0.08701 -0.06080 0.02588 0.28914 D24 1.39241 -0.00103 0.05497 -0.26014 -0.20480 1.18761 D25 -1.79615 0.00061 0.09354 -0.07401 0.01918 -1.77697 D26 3.10135 0.00018 0.09290 -0.21813 -0.12400 2.97735 D27 -0.18314 0.00769 0.07053 0.15152 0.22077 0.03763 D28 -0.08905 0.00191 0.13300 -0.02487 0.10942 0.02036 D29 2.90965 0.00942 0.11063 0.34479 0.45418 -2.91936 Item Value Threshold Converged? Maximum Force 0.020346 0.000450 NO RMS Force 0.003013 0.000300 NO Maximum Displacement 0.211087 0.001800 NO RMS Displacement 0.054843 0.001200 NO Predicted change in Energy=-3.890659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.066244 -0.172366 0.343310 2 6 0 2.005953 -0.138184 -0.435452 3 1 0 3.958363 -0.698823 0.062265 4 1 0 3.087724 0.327773 1.294173 5 1 0 2.022042 -0.651778 -1.381854 6 6 0 0.714881 0.567287 -0.100202 7 1 0 0.828404 1.129434 0.820592 8 1 0 0.467687 1.272385 -0.889275 9 6 0 -0.452346 -0.440770 0.050932 10 1 0 -0.553751 -1.015354 -0.861678 11 1 0 -0.197319 -1.136892 0.846561 12 6 0 -1.761560 0.272056 0.324539 13 1 0 -1.744008 0.962655 1.153028 14 6 0 -2.936018 -0.048782 -0.254693 15 1 0 -3.876483 0.370709 0.061184 16 1 0 -3.021168 -0.876766 -0.941344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316000 0.000000 3 H 1.073322 2.091398 0.000000 4 H 1.074588 2.092593 1.824694 0.000000 5 H 2.072772 1.076900 2.415995 3.042419 0.000000 6 C 2.504535 1.508956 3.485628 2.762613 2.199413 7 H 2.632567 2.138019 3.703273 2.443658 3.073802 8 H 3.218551 2.135865 4.120183 3.538973 2.522114 9 C 3.540904 2.524155 4.418266 3.829935 2.867053 10 H 3.907300 2.739193 4.616604 4.439823 2.652825 11 H 3.440118 2.737770 4.251672 3.624515 3.182252 12 C 4.848253 3.865234 5.807660 4.945589 4.252163 13 H 5.008237 4.218687 6.038817 4.875308 4.818210 14 C 6.033244 4.946084 6.932208 6.231071 5.120201 15 H 6.969647 5.925257 7.907510 7.072643 6.157957 16 H 6.261238 5.106210 7.053563 6.615664 5.067409 6 7 8 9 10 6 C 0.000000 7 H 1.084785 0.000000 8 H 1.086694 1.753339 0.000000 9 C 1.549658 2.167542 2.159942 0.000000 10 H 2.166570 3.056224 2.505563 1.083184 0.000000 11 H 2.152369 2.487773 3.043020 1.087497 1.749256 12 C 2.529887 2.772919 2.728286 1.515594 2.126815 13 H 2.788016 2.599159 3.026306 2.202863 3.064029 14 C 3.705736 4.088435 3.705858 2.532922 2.641570 15 H 4.598403 4.825798 4.537423 3.518994 3.716637 16 H 4.092783 4.684919 4.098008 2.788109 2.472590 11 12 13 14 15 11 H 0.000000 12 C 2.168984 0.000000 13 H 2.625693 1.078716 0.000000 14 C 3.145985 1.348258 2.103704 0.000000 15 H 4.052891 2.133539 2.467787 1.077137 0.000000 16 H 3.352372 2.123409 3.066105 1.079027 1.814613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971594 0.123404 -0.280923 2 6 0 -1.894988 -0.393704 0.271686 3 1 0 -3.868981 -0.449502 -0.416923 4 1 0 -3.001770 1.143297 -0.618037 5 1 0 -1.902748 -1.420142 0.597384 6 6 0 -0.596048 0.345183 0.480845 7 1 0 -0.716256 1.389004 0.211130 8 1 0 -0.317356 0.305257 1.530436 9 6 0 0.545597 -0.277610 -0.361898 10 1 0 0.653254 -1.324694 -0.106335 11 1 0 0.259137 -0.226660 -1.409750 12 6 0 1.864102 0.423785 -0.103803 13 1 0 1.844519 1.495951 -0.220870 14 6 0 3.042984 -0.210751 0.055569 15 1 0 3.985649 0.309211 0.090874 16 1 0 3.124221 -1.283561 -0.026765 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7095556 1.3312257 1.3077345 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 211.9060505892 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=4687320. SCF Done: E(RHF) = -231.687897787 A.U. after 11 cycles Convg = 0.6414D-08 -V/T = 2.0023 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 0.000274845 -0.000255661 -0.000045906 2 6 0.000369421 0.000559802 0.000322459 3 1 0.000058145 -0.000092971 0.000096136 4 1 0.000011639 0.000066971 -0.000001335 5 1 -0.000068614 0.000046109 0.000001208 6 6 0.001686279 -0.000213759 -0.001804777 7 1 -0.000046617 -0.000075577 0.000078179 8 1 -0.000288618 -0.000478159 0.000412410 9 6 -0.001259579 0.005568323 -0.006574909 10 1 0.001400763 -0.001456254 -0.000937051 11 1 -0.003851436 0.002551178 0.001410316 12 6 -0.034126014 -0.021503786 -0.003035060 13 1 -0.000480000 0.005010579 -0.006193555 14 6 0.027515085 -0.001636307 0.022328399 15 1 0.004947842 0.004980101 -0.001922094 16 1 0.003856858 0.006929410 -0.004134417 ------------------------------------------------------------------- Cartesian Forces: Max 0.034126014 RMS 0.008168370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041073233 RMS 0.005457934 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.44D-03 DEPred=-3.89D-03 R=-3.71D-01 Trust test=-3.71D-01 RLast= 6.41D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00230 0.00642 0.01711 0.01802 Eigenvalues --- 0.02608 0.03197 0.03197 0.04016 0.04213 Eigenvalues --- 0.05081 0.05385 0.05434 0.08850 0.09089 Eigenvalues --- 0.12327 0.12663 0.14934 0.15899 0.15999 Eigenvalues --- 0.16000 0.16000 0.16382 0.21637 0.21947 Eigenvalues --- 0.21999 0.22066 0.27908 0.28873 0.31410 Eigenvalues --- 0.35144 0.35170 0.35277 0.35328 0.35405 Eigenvalues --- 0.35422 0.35593 0.36360 0.36647 0.36800 Eigenvalues --- 0.59806 0.62890 RFO step: Lambda=-3.81364766D-03 EMin= 1.99124564D-03 Quartic linear search produced a step of -0.59669. Iteration 1 RMS(Cart)= 0.04272186 RMS(Int)= 0.00406987 Iteration 2 RMS(Cart)= 0.00512905 RMS(Int)= 0.00051806 Iteration 3 RMS(Cart)= 0.00002865 RMS(Int)= 0.00051730 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48688 0.00031 -0.00001 0.00050 0.00049 2.48737 R2 2.02828 0.00007 0.00000 0.00018 0.00018 2.02847 R3 2.03068 0.00003 0.00003 0.00005 0.00008 2.03076 R4 2.03505 -0.00002 0.00003 -0.00007 -0.00004 2.03500 R5 2.85151 0.00032 -0.00018 0.00106 0.00089 2.85240 R6 2.04995 0.00002 0.00012 0.00016 0.00028 2.05023 R7 2.05355 -0.00054 -0.00011 -0.00128 -0.00139 2.05216 R8 2.92843 0.00131 -0.00213 0.00496 0.00282 2.93125 R9 2.04692 0.00143 0.00109 0.00445 0.00554 2.05246 R10 2.05507 -0.00150 -0.00014 -0.00430 -0.00444 2.05063 R11 2.86406 -0.00313 -0.00021 -0.01103 -0.01125 2.85281 R12 2.03848 -0.00156 -0.00114 -0.00317 -0.00431 2.03417 R13 2.54784 -0.04107 -0.01871 -0.06339 -0.08209 2.46574 R14 2.03549 -0.00294 -0.00251 -0.00752 -0.01003 2.02546 R15 2.03907 -0.00299 -0.00306 -0.00742 -0.01048 2.02858 A1 2.12640 0.00012 0.00004 0.00071 0.00075 2.12716 A2 2.12662 -0.00007 -0.00003 -0.00042 -0.00045 2.12617 A3 2.03015 -0.00005 -0.00001 -0.00028 -0.00030 2.02985 A4 2.08936 -0.00012 -0.00006 -0.00050 -0.00056 2.08880 A5 2.17733 0.00040 0.00017 0.00180 0.00197 2.17930 A6 2.01640 -0.00028 -0.00012 -0.00135 -0.00147 2.01493 A7 1.91912 -0.00035 -0.00041 -0.00246 -0.00286 1.91626 A8 1.91416 0.00009 0.00011 0.00232 0.00243 1.91659 A9 1.94121 0.00090 0.00047 0.00489 0.00536 1.94657 A10 1.87960 0.00020 -0.00010 0.00019 0.00009 1.87969 A11 1.91043 -0.00030 -0.00003 -0.00206 -0.00209 1.90834 A12 1.89817 -0.00056 -0.00006 -0.00305 -0.00312 1.89505 A13 1.91071 -0.00224 -0.00111 0.00154 -0.00021 1.91050 A14 1.88716 0.00141 0.00200 0.00541 0.00751 1.89467 A15 1.94154 0.00365 0.00561 0.01782 0.02314 1.96468 A16 1.87424 0.00088 -0.00026 0.00202 0.00196 1.87620 A17 1.89729 0.00126 0.00630 0.02109 0.02707 1.92435 A18 1.95149 -0.00506 -0.01272 -0.04796 -0.06048 1.89100 A19 2.01053 0.00216 0.00283 0.00684 0.00944 2.01997 A20 2.16880 0.00019 0.00566 0.00260 0.00803 2.17684 A21 2.09033 -0.00157 -0.00098 -0.00275 -0.00396 2.08637 A22 2.14349 -0.00309 -0.00522 -0.02097 -0.02383 2.11967 A23 2.12320 0.00037 -0.00077 0.00710 0.00868 2.13188 A24 2.00045 0.00443 0.01069 0.01778 0.03082 2.03127 D1 0.00329 -0.00004 -0.00016 -0.00055 -0.00072 0.00257 D2 3.12930 -0.00013 -0.00033 -0.00462 -0.00494 3.12436 D3 3.14146 -0.00001 0.00004 0.00077 0.00081 -3.14092 D4 -0.01571 -0.00009 -0.00013 -0.00329 -0.00342 -0.01913 D5 0.10876 0.00004 -0.00149 0.00331 0.00181 0.11057 D6 2.17248 0.00012 -0.00179 0.00347 0.00167 2.17415 D7 -2.01033 0.00005 -0.00149 0.00432 0.00284 -2.00749 D8 -3.04784 -0.00004 -0.00165 -0.00060 -0.00225 -3.05009 D9 -0.98411 0.00004 -0.00195 -0.00044 -0.00239 -0.98650 D10 1.11627 -0.00003 -0.00164 0.00042 -0.00122 1.11504 D11 -0.99872 0.00043 0.00258 0.00513 0.00773 -0.99099 D12 1.03801 0.00105 0.00279 0.01140 0.01420 1.05221 D13 -3.09595 -0.00198 -0.00818 -0.03348 -0.04170 -3.13765 D14 -3.12288 0.00048 0.00281 0.00640 0.00923 -3.11365 D15 -1.08615 0.00110 0.00302 0.01267 0.01570 -1.07044 D16 1.06308 -0.00193 -0.00796 -0.03221 -0.04020 1.02289 D17 1.11107 0.00074 0.00298 0.00908 0.01207 1.12315 D18 -3.13538 0.00135 0.00318 0.01535 0.01855 -3.11683 D19 -0.98615 -0.00168 -0.00779 -0.02953 -0.03735 -1.02350 D20 -0.92431 0.00176 0.12459 -0.01514 0.10988 -0.81444 D21 2.39429 -0.00317 -0.00906 -0.05831 -0.06727 2.32702 D22 -3.02946 0.00144 0.11821 -0.04191 0.07615 -2.95332 D23 0.28914 -0.00348 -0.01544 -0.08508 -0.10101 0.18814 D24 1.18761 0.00260 0.12220 -0.02901 0.09341 1.28102 D25 -1.77697 -0.00232 -0.01144 -0.07219 -0.08374 -1.86072 D26 2.97735 0.00716 0.07399 0.14999 0.22376 -3.08207 D27 0.03763 -0.00402 -0.13173 0.12363 -0.00837 0.02926 D28 0.02036 0.00166 -0.06529 0.10403 0.03901 0.05938 D29 -2.91936 -0.00952 -0.27101 0.07767 -0.19312 -3.11247 Item Value Threshold Converged? Maximum Force 0.041073 0.000450 NO RMS Force 0.005458 0.000300 NO Maximum Displacement 0.189571 0.001800 NO RMS Displacement 0.045650 0.001200 NO Predicted change in Energy=-3.289687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061032 -0.152350 0.339732 2 6 0 2.000285 -0.133662 -0.439376 3 1 0 3.959135 -0.670650 0.062241 4 1 0 3.076202 0.352182 1.288442 5 1 0 2.022687 -0.651814 -1.383134 6 6 0 0.698189 0.554077 -0.107824 7 1 0 0.805454 1.120385 0.811344 8 1 0 0.439421 1.252834 -0.897813 9 6 0 -0.460238 -0.465466 0.049182 10 1 0 -0.550976 -1.052960 -0.859810 11 1 0 -0.212564 -1.148116 0.855523 12 6 0 -1.776072 0.198472 0.375963 13 1 0 -1.743691 0.943252 1.152475 14 6 0 -2.910279 -0.070909 -0.210170 15 1 0 -3.804344 0.471025 0.025983 16 1 0 -2.995594 -0.823716 -0.970671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316260 0.000000 3 H 1.073418 2.092145 0.000000 4 H 1.074633 2.092606 1.824644 0.000000 5 H 2.072653 1.076877 2.416463 3.042240 0.000000 6 C 2.506466 1.509425 3.487499 2.765008 2.198837 7 H 2.632471 2.136482 3.703332 2.444188 3.072146 8 H 3.221630 2.137483 4.124304 3.541681 2.523876 9 C 3.547084 2.530406 4.424153 3.835457 2.872486 10 H 3.911086 2.744231 4.619247 4.443628 2.656789 11 H 3.460350 2.757277 4.273212 3.640645 3.202226 12 C 4.849945 3.877623 5.809165 4.939718 4.271766 13 H 4.994622 4.208454 6.026235 4.857903 4.812396 14 C 5.997130 4.916310 6.900923 6.185693 5.103670 15 H 6.900754 5.854563 7.847059 6.996416 6.099235 16 H 6.233025 5.071218 7.032680 6.584302 5.038136 6 7 8 9 10 6 C 0.000000 7 H 1.084934 0.000000 8 H 1.085958 1.752924 0.000000 9 C 1.551152 2.167439 2.158412 0.000000 10 H 2.169899 3.058772 2.509784 1.086116 0.000000 11 H 2.157538 2.486848 3.043655 1.085145 1.750984 12 C 2.546071 2.775565 2.764525 1.509642 2.143380 13 H 2.775354 2.577961 3.010897 2.202043 3.075178 14 C 3.663622 4.033527 3.666830 2.495123 2.636809 15 H 4.505286 4.721090 4.412954 3.472837 3.700211 16 H 4.035697 4.626345 4.014560 2.756169 2.457844 11 12 13 14 15 11 H 0.000000 12 C 2.118451 0.000000 13 H 2.608898 1.076437 0.000000 14 C 3.094146 1.304815 2.060643 0.000000 15 H 4.026243 2.076212 2.395469 1.071827 0.000000 16 H 3.344469 2.084592 3.032686 1.073479 1.823116 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965631 0.147896 -0.272397 2 6 0 -1.894073 -0.398240 0.262431 3 1 0 -3.867910 -0.411533 -0.431011 4 1 0 -2.985903 1.179461 -0.572894 5 1 0 -1.911650 -1.435721 0.550508 6 6 0 -0.585956 0.317695 0.496163 7 1 0 -0.696917 1.371328 0.262442 8 1 0 -0.305289 0.239365 1.542297 9 6 0 0.553917 -0.282823 -0.367632 10 1 0 0.647878 -1.343936 -0.155834 11 1 0 0.284370 -0.181554 -1.413877 12 6 0 1.875459 0.413067 -0.147900 13 1 0 1.844157 1.489019 -0.155863 14 6 0 3.013239 -0.196021 0.044481 15 1 0 3.912424 0.350305 0.248947 16 1 0 3.097114 -1.266172 0.034415 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7017961 1.3408946 1.3188033 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 212.7837953118 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=4687320. SCF Done: E(RHF) = -231.691383725 A.U. after 11 cycles Convg = 0.9709D-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 -0.000328455 0.000101880 0.000018674 2 6 -0.000532804 -0.000684217 -0.000036142 3 1 -0.000045515 0.000117082 -0.000098767 4 1 -0.000004858 -0.000022032 0.000026496 5 1 0.000092705 0.000021488 -0.000061884 6 6 -0.001050688 0.000821567 0.000338243 7 1 -0.000108209 0.000107237 -0.000063002 8 1 -0.000035493 0.000043493 -0.000105830 9 6 0.000302123 -0.003479284 0.003142228 10 1 -0.000854477 0.000531867 0.001037509 11 1 0.003203880 -0.000900003 0.000096185 12 6 0.013238452 0.004108305 0.003483784 13 1 0.000986584 0.000959113 -0.000199617 14 6 -0.012462534 -0.000005621 -0.008024261 15 1 -0.002532478 -0.002224837 0.002169100 16 1 0.000131768 0.000503964 -0.001722717 ------------------------------------------------------------------- Cartesian Forces: Max 0.013238452 RMS 0.003173149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016680308 RMS 0.002284985 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 DE= -2.04D-03 DEPred=-3.29D-03 R= 6.21D-01 SS= 1.41D+00 RLast= 4.50D-01 DXNew= 3.5676D-01 1.3515D+00 Trust test= 6.21D-01 RLast= 4.50D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00230 0.00642 0.01675 0.01717 Eigenvalues --- 0.03196 0.03197 0.03413 0.04174 0.04222 Eigenvalues --- 0.05237 0.05356 0.05443 0.09125 0.09250 Eigenvalues --- 0.12693 0.12944 0.15053 0.15977 0.15999 Eigenvalues --- 0.16000 0.16002 0.16393 0.21930 0.21949 Eigenvalues --- 0.21999 0.22503 0.27986 0.28865 0.31416 Eigenvalues --- 0.35146 0.35232 0.35278 0.35397 0.35407 Eigenvalues --- 0.35455 0.35591 0.36360 0.36647 0.36800 Eigenvalues --- 0.62888 0.67836 RFO step: Lambda=-1.16760612D-03 EMin= 1.87544881D-03 Quartic linear search produced a step of -0.25979. Iteration 1 RMS(Cart)= 0.09350924 RMS(Int)= 0.00462786 Iteration 2 RMS(Cart)= 0.00628193 RMS(Int)= 0.00007314 Iteration 3 RMS(Cart)= 0.00002760 RMS(Int)= 0.00006946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48737 -0.00034 -0.00013 -0.00015 -0.00028 2.48709 R2 2.02847 -0.00007 -0.00005 -0.00005 -0.00010 2.02837 R3 2.03076 0.00001 -0.00001 0.00002 0.00001 2.03077 R4 2.03500 0.00005 0.00002 0.00003 0.00005 2.03505 R5 2.85240 -0.00046 -0.00031 -0.00039 -0.00070 2.85170 R6 2.05023 -0.00001 -0.00002 -0.00003 -0.00006 2.05017 R7 2.05216 0.00011 0.00031 -0.00018 0.00014 2.05230 R8 2.93125 -0.00117 -0.00166 0.00058 -0.00108 2.93017 R9 2.05246 -0.00108 -0.00097 -0.00106 -0.00203 2.05043 R10 2.05063 0.00137 0.00109 0.00099 0.00208 2.05270 R11 2.85281 0.00110 0.00283 -0.00190 0.00093 2.85374 R12 2.03417 0.00055 0.00062 0.00014 0.00076 2.03494 R13 2.46574 0.01668 0.01318 0.00599 0.01917 2.48492 R14 2.02546 0.00147 0.00151 0.00135 0.00287 2.02833 R15 2.02858 0.00086 0.00139 0.00063 0.00202 2.03060 A1 2.12716 -0.00010 -0.00018 -0.00016 -0.00033 2.12682 A2 2.12617 0.00006 0.00010 0.00008 0.00019 2.12636 A3 2.02985 0.00004 0.00007 0.00007 0.00014 2.03000 A4 2.08880 0.00011 0.00012 0.00013 0.00025 2.08905 A5 2.17930 -0.00037 -0.00044 -0.00048 -0.00092 2.17838 A6 2.01493 0.00026 0.00033 0.00037 0.00070 2.01563 A7 1.91626 0.00044 0.00056 0.00110 0.00167 1.91793 A8 1.91659 0.00027 -0.00058 0.00088 0.00029 1.91688 A9 1.94657 -0.00109 -0.00119 -0.00176 -0.00295 1.94362 A10 1.87969 -0.00017 -0.00007 0.00033 0.00027 1.87996 A11 1.90834 0.00029 0.00053 0.00024 0.00077 1.90910 A12 1.89505 0.00028 0.00078 -0.00073 0.00005 1.89510 A13 1.91050 0.00137 -0.00043 0.00022 -0.00023 1.91028 A14 1.89467 -0.00081 -0.00108 -0.00210 -0.00315 1.89152 A15 1.96468 -0.00325 -0.00357 -0.00710 -0.01067 1.95401 A16 1.87620 -0.00047 -0.00062 0.00135 0.00072 1.87692 A17 1.92435 -0.00019 -0.00429 -0.00305 -0.00737 1.91699 A18 1.89100 0.00347 0.01017 0.01118 0.02135 1.91235 A19 2.01997 -0.00155 -0.00122 -0.00141 -0.00255 2.01742 A20 2.17684 0.00147 0.00038 0.00093 0.00139 2.17822 A21 2.08637 0.00008 0.00060 0.00048 0.00116 2.08753 A22 2.11967 0.00139 0.00392 0.00144 0.00568 2.12535 A23 2.13188 -0.00056 -0.00259 -0.00048 -0.00275 2.12913 A24 2.03127 -0.00079 -0.00335 0.00047 -0.00256 2.02871 D1 0.00257 0.00006 0.00012 0.00039 0.00051 0.00308 D2 3.12436 0.00016 0.00114 0.00175 0.00289 3.12725 D3 -3.14092 -0.00002 -0.00019 -0.00067 -0.00086 3.14141 D4 -0.01913 0.00007 0.00083 0.00069 0.00153 -0.01761 D5 0.11057 -0.00012 -0.00112 0.00262 0.00150 0.11207 D6 2.17415 0.00010 -0.00121 0.00422 0.00301 2.17716 D7 -2.00749 -0.00007 -0.00139 0.00274 0.00135 -2.00613 D8 -3.05009 -0.00003 -0.00013 0.00393 0.00379 -3.04629 D9 -0.98650 0.00019 -0.00023 0.00553 0.00530 -0.98120 D10 1.11504 0.00002 -0.00040 0.00405 0.00365 1.11869 D11 -0.99099 -0.00034 -0.00088 -0.00664 -0.00752 -0.99852 D12 1.05221 -0.00060 -0.00248 -0.00609 -0.00857 1.04364 D13 -3.13765 0.00116 0.00727 0.00203 0.00930 -3.12835 D14 -3.11365 -0.00038 -0.00118 -0.00704 -0.00821 -3.12186 D15 -1.07044 -0.00064 -0.00277 -0.00649 -0.00926 -1.07970 D16 1.02289 0.00111 0.00698 0.00163 0.00861 1.03150 D17 1.12315 -0.00050 -0.00184 -0.00715 -0.00898 1.11416 D18 -3.11683 -0.00076 -0.00343 -0.00660 -0.01004 -3.12687 D19 -1.02350 0.00100 0.00631 0.00152 0.00784 -1.01567 D20 -0.81444 -0.00079 0.02570 -0.21884 -0.19310 -1.00754 D21 2.32702 -0.00047 0.01353 -0.20160 -0.18806 2.13896 D22 -2.95332 -0.00013 0.03168 -0.21191 -0.18021 -3.13353 D23 0.18814 0.00019 0.01952 -0.19467 -0.17516 0.01297 D24 1.28102 -0.00150 0.02894 -0.21838 -0.18946 1.09156 D25 -1.86072 -0.00117 0.01677 -0.20115 -0.18441 -2.04513 D26 -3.08207 -0.00326 -0.02592 -0.04177 -0.06770 3.13341 D27 0.02926 -0.00151 -0.05518 0.01716 -0.03804 -0.00877 D28 0.05938 -0.00293 -0.03856 -0.02392 -0.06247 -0.00309 D29 -3.11247 -0.00118 -0.06782 0.03500 -0.03280 3.13791 Item Value Threshold Converged? Maximum Force 0.016680 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.353696 0.001800 NO RMS Displacement 0.093822 0.001200 NO Predicted change in Energy=-1.005539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059376 -0.118857 0.314118 2 6 0 1.983848 -0.150713 -0.443761 3 1 0 3.961366 -0.631794 0.039478 4 1 0 3.083844 0.424717 1.240819 5 1 0 1.997475 -0.706383 -1.366131 6 6 0 0.677638 0.529587 -0.114738 7 1 0 0.792403 1.137676 0.776371 8 1 0 0.389722 1.187846 -0.929148 9 6 0 -0.456442 -0.503709 0.109897 10 1 0 -0.558737 -1.125639 -0.773312 11 1 0 -0.171779 -1.150709 0.934691 12 6 0 -1.774645 0.163628 0.422164 13 1 0 -1.775505 0.812210 1.281773 14 6 0 -2.881526 -0.001352 -0.268285 15 1 0 -3.795269 0.492625 0.002140 16 1 0 -2.923122 -0.636548 -1.133991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316114 0.000000 3 H 1.073367 2.091778 0.000000 4 H 1.074638 2.092587 1.824687 0.000000 5 H 2.072693 1.076904 2.416230 3.042330 0.000000 6 C 2.505409 1.509056 3.486468 2.763759 2.198994 7 H 2.632816 2.137337 3.703561 2.444325 3.072957 8 H 3.221837 2.137423 4.123829 3.542516 2.522683 9 C 3.542710 2.527084 4.420225 3.830742 2.870791 10 H 3.909840 2.742958 4.619073 4.441703 2.657334 11 H 3.448216 2.747153 4.260701 3.629706 3.193254 12 C 4.843473 3.869742 5.803531 4.933891 4.264247 13 H 5.017899 4.247048 6.044843 4.874946 4.853132 14 C 5.970538 4.870828 6.878761 6.168028 5.050444 15 H 6.888933 5.831886 7.837799 6.990074 6.071710 16 H 6.176998 4.979036 6.983783 6.545964 4.926564 6 7 8 9 10 6 C 0.000000 7 H 1.084905 0.000000 8 H 1.086031 1.753130 0.000000 9 C 1.550580 2.167475 2.158000 0.000000 10 H 2.168437 3.057727 2.505209 1.085043 0.000000 11 H 2.155506 2.488256 3.042699 1.086245 1.751468 12 C 2.536904 2.768387 2.749463 1.510136 2.137711 13 H 2.836904 2.637330 3.117287 2.201106 3.075575 14 C 3.601822 3.985780 3.542879 2.505278 2.629530 15 H 4.474586 4.697048 4.343360 3.485980 3.700709 16 H 3.919722 4.538996 3.787520 2.765757 2.441233 11 12 13 14 15 11 H 0.000000 12 C 2.135262 0.000000 13 H 2.558408 1.076841 0.000000 14 C 3.179764 1.314962 2.070712 0.000000 15 H 4.086548 2.089876 2.412269 1.073345 0.000000 16 H 3.480473 2.093060 3.041684 1.074548 1.823861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963622 0.187427 -0.200550 2 6 0 -1.878989 -0.435139 0.209498 3 1 0 -3.871906 -0.341179 -0.418986 4 1 0 -2.989565 1.253640 -0.332321 5 1 0 -1.891428 -1.505214 0.329945 6 6 0 -0.563996 0.237810 0.518013 7 1 0 -0.678457 1.315165 0.461229 8 1 0 -0.252291 -0.008551 1.528760 9 6 0 0.546253 -0.214299 -0.465471 10 1 0 0.647868 -1.293784 -0.424177 11 1 0 0.237887 0.047149 -1.473679 12 6 0 1.873200 0.437448 -0.157336 13 1 0 1.875553 1.514255 -0.165589 14 6 0 2.985639 -0.212638 0.105330 15 1 0 3.905351 0.301069 0.311007 16 1 0 3.026076 -1.286208 0.126901 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3168485 1.3518074 1.3321472 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 212.8639193608 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=4687320. SCF Done: E(RHF) = -231.692413717 A.U. after 13 cycles Convg = 0.2285D-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 0.000002163 -0.000036482 -0.000006937 2 6 -0.000050313 -0.000040692 0.000064877 3 1 0.000004339 -0.000007248 0.000008056 4 1 -0.000004182 0.000005219 -0.000000807 5 1 0.000022353 -0.000002826 -0.000013755 6 6 0.000167010 0.000761003 -0.000080042 7 1 -0.000032329 0.000097331 -0.000089962 8 1 -0.000156562 -0.000189229 0.000136691 9 6 -0.000704938 -0.000598376 0.000047302 10 1 -0.000111479 0.000003786 0.000155248 11 1 0.000374019 0.000268648 -0.000067694 12 6 0.001625248 -0.000715511 0.000704669 13 1 0.000183034 -0.000126720 0.000266129 14 6 -0.001391890 0.000682387 -0.001155716 15 1 -0.000064461 0.000181244 -0.000149326 16 1 0.000137989 -0.000282534 0.000181265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625248 RMS 0.000445631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001626900 RMS 0.000302116 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 Update second derivatives using D2CorX and points 8 9 10 DE= -1.03D-03 DEPred=-1.01D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 4.68D-01 DXNew= 6.0000D-01 1.4026D+00 Trust test= 1.02D+00 RLast= 4.68D-01 DXMaxT set to 6.00D-01 ITU= 1 1 -1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00231 0.00641 0.01652 0.01715 Eigenvalues --- 0.03197 0.03197 0.03690 0.04202 0.04389 Eigenvalues --- 0.05240 0.05368 0.05453 0.09084 0.09104 Eigenvalues --- 0.12674 0.12869 0.15070 0.15950 0.15999 Eigenvalues --- 0.16000 0.16001 0.16379 0.21798 0.21963 Eigenvalues --- 0.21998 0.22139 0.28059 0.28891 0.31417 Eigenvalues --- 0.35148 0.35227 0.35277 0.35403 0.35410 Eigenvalues --- 0.35468 0.35597 0.36360 0.36647 0.36800 Eigenvalues --- 0.62889 0.68196 RFO step: Lambda=-1.63479129D-04 EMin= 1.88776000D-03 Quartic linear search produced a step of 0.17642. Iteration 1 RMS(Cart)= 0.05870420 RMS(Int)= 0.00154457 Iteration 2 RMS(Cart)= 0.00240511 RMS(Int)= 0.00002192 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00002181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48709 0.00000 -0.00005 0.00006 0.00002 2.48711 R2 2.02837 0.00001 -0.00002 0.00005 0.00003 2.02840 R3 2.03077 0.00000 0.00000 0.00000 0.00000 2.03078 R4 2.03505 0.00001 0.00001 0.00004 0.00005 2.03510 R5 2.85170 0.00000 -0.00012 0.00021 0.00008 2.85179 R6 2.05017 -0.00002 -0.00001 -0.00011 -0.00012 2.05005 R7 2.05230 -0.00018 0.00002 -0.00071 -0.00068 2.05162 R8 2.93017 0.00035 -0.00019 0.00193 0.00174 2.93191 R9 2.05043 -0.00012 -0.00036 -0.00007 -0.00043 2.05000 R10 2.05270 -0.00011 0.00037 -0.00060 -0.00023 2.05247 R11 2.85374 -0.00057 0.00016 -0.00434 -0.00418 2.84957 R12 2.03494 0.00014 0.00013 0.00012 0.00026 2.03519 R13 2.48492 0.00163 0.00338 -0.00089 0.00249 2.48741 R14 2.02833 0.00010 0.00051 -0.00073 -0.00022 2.02811 R15 2.03060 0.00002 0.00036 -0.00064 -0.00028 2.03032 A1 2.12682 0.00001 -0.00006 0.00018 0.00012 2.12695 A2 2.12636 -0.00001 0.00003 -0.00015 -0.00011 2.12625 A3 2.03000 0.00000 0.00003 -0.00003 -0.00001 2.02999 A4 2.08905 -0.00002 0.00004 -0.00026 -0.00022 2.08883 A5 2.17838 0.00001 -0.00016 0.00023 0.00007 2.17845 A6 2.01563 0.00002 0.00012 0.00001 0.00013 2.01577 A7 1.91793 0.00002 0.00029 0.00066 0.00095 1.91888 A8 1.91688 0.00019 0.00005 0.00164 0.00169 1.91857 A9 1.94362 -0.00013 -0.00052 -0.00024 -0.00076 1.94286 A10 1.87996 -0.00003 0.00005 -0.00029 -0.00025 1.87971 A11 1.90910 0.00012 0.00014 0.00094 0.00108 1.91018 A12 1.89510 -0.00017 0.00001 -0.00274 -0.00273 1.89237 A13 1.91028 0.00029 -0.00004 0.00065 0.00059 1.91086 A14 1.89152 0.00008 -0.00056 0.00033 -0.00020 1.89132 A15 1.95401 -0.00104 -0.00188 -0.00548 -0.00737 1.94665 A16 1.87692 -0.00008 0.00013 0.00227 0.00239 1.87931 A17 1.91699 0.00025 -0.00130 0.00085 -0.00047 1.91651 A18 1.91235 0.00053 0.00377 0.00167 0.00544 1.91779 A19 2.01742 -0.00039 -0.00045 -0.00274 -0.00327 2.01415 A20 2.17822 0.00028 0.00024 -0.00064 -0.00049 2.17774 A21 2.08753 0.00011 0.00020 0.00349 0.00360 2.09113 A22 2.12535 0.00024 0.00100 0.00031 0.00129 2.12663 A23 2.12913 -0.00034 -0.00049 -0.00170 -0.00221 2.12692 A24 2.02871 0.00010 -0.00045 0.00138 0.00090 2.02961 D1 0.00308 0.00000 0.00009 0.00006 0.00015 0.00323 D2 3.12725 -0.00001 0.00051 -0.00109 -0.00058 3.12667 D3 3.14141 0.00000 -0.00015 0.00042 0.00026 -3.14151 D4 -0.01761 -0.00001 0.00027 -0.00074 -0.00047 -0.01807 D5 0.11207 0.00001 0.00026 0.00287 0.00313 0.11520 D6 2.17716 0.00011 0.00053 0.00390 0.00443 2.18159 D7 -2.00613 -0.00007 0.00024 0.00140 0.00163 -2.00450 D8 -3.04629 0.00000 0.00067 0.00176 0.00243 -3.04387 D9 -0.98120 0.00010 0.00094 0.00279 0.00373 -0.97748 D10 1.11869 -0.00008 0.00064 0.00028 0.00093 1.11962 D11 -0.99852 -0.00013 -0.00133 -0.01479 -0.01611 -1.01463 D12 1.04364 -0.00002 -0.00151 -0.01152 -0.01304 1.03060 D13 -3.12835 0.00004 0.00164 -0.01266 -0.01103 -3.13937 D14 -3.12186 -0.00015 -0.00145 -0.01609 -0.01754 -3.13940 D15 -1.07970 -0.00004 -0.00163 -0.01283 -0.01446 -1.09417 D16 1.03150 0.00002 0.00152 -0.01397 -0.01245 1.01905 D17 1.11416 -0.00009 -0.00159 -0.01471 -0.01629 1.09788 D18 -3.12687 0.00002 -0.00177 -0.01144 -0.01321 -3.14008 D19 -1.01567 0.00008 0.00138 -0.01258 -0.01120 -1.02687 D20 -1.00754 -0.00006 -0.03407 -0.06878 -0.10285 -1.11039 D21 2.13896 -0.00036 -0.03318 -0.09416 -0.12730 2.01166 D22 -3.13353 0.00009 -0.03179 -0.06652 -0.09834 3.05132 D23 0.01297 -0.00021 -0.03090 -0.09189 -0.12278 -0.10981 D24 1.09156 -0.00028 -0.03342 -0.07078 -0.10423 0.98732 D25 -2.04513 -0.00057 -0.03253 -0.09616 -0.12868 -2.17381 D26 3.13341 0.00034 -0.01194 0.02899 0.01708 -3.13270 D27 -0.00877 0.00040 -0.00671 0.03225 0.02557 0.01679 D28 -0.00309 0.00003 -0.01102 0.00269 -0.00836 -0.01145 D29 3.13791 0.00010 -0.00579 0.00595 0.00013 3.13804 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.209558 0.001800 NO RMS Displacement 0.059005 0.001200 NO Predicted change in Energy=-1.174889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.053674 -0.091219 0.302944 2 6 0 1.973409 -0.158951 -0.445799 3 1 0 3.961337 -0.597830 0.035282 4 1 0 3.076412 0.476900 1.214851 5 1 0 1.989002 -0.738719 -1.353214 6 6 0 0.659242 0.509853 -0.124784 7 1 0 0.770732 1.145229 0.747424 8 1 0 0.351931 1.139094 -0.954418 9 6 0 -0.456615 -0.535807 0.137160 10 1 0 -0.567114 -1.172962 -0.733842 11 1 0 -0.148891 -1.163740 0.968223 12 6 0 -1.772946 0.127365 0.455459 13 1 0 -1.788063 0.714588 1.358132 14 6 0 -2.853699 0.047853 -0.291700 15 1 0 -3.765417 0.546586 -0.023642 16 1 0 -2.874346 -0.525654 -1.199992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316122 0.000000 3 H 1.073383 2.091868 0.000000 4 H 1.074640 2.092530 1.824697 0.000000 5 H 2.072593 1.076929 2.416170 3.042228 0.000000 6 C 2.505502 1.509100 3.486605 2.763769 2.199144 7 H 2.634044 2.138013 3.704775 2.445673 3.073455 8 H 3.223980 2.138412 4.126042 3.545001 2.522940 9 C 3.542213 2.527227 4.419562 3.830049 2.871137 10 H 3.918571 2.750535 4.629169 4.449128 2.665693 11 H 3.442284 2.741024 4.252600 3.626997 3.184384 12 C 4.833973 3.863860 5.795210 4.920887 4.263057 13 H 5.020474 4.262148 6.043837 4.872386 4.871316 14 C 5.938855 4.833993 6.853360 6.133515 5.019688 15 H 6.856635 5.797423 7.811266 6.953369 6.044262 16 H 6.130984 4.919757 6.946775 6.499855 4.870424 6 7 8 9 10 6 C 0.000000 7 H 1.084841 0.000000 8 H 1.085669 1.752626 0.000000 9 C 1.551501 2.169028 2.156520 0.000000 10 H 2.169509 3.059084 2.497779 1.084814 0.000000 11 H 2.156075 2.495154 3.041449 1.086122 1.752719 12 C 2.529529 2.755283 2.743437 1.507925 2.135256 13 H 2.868843 2.665679 3.179256 2.197046 3.070817 14 C 3.547121 3.926896 3.450517 2.504115 2.629515 15 H 4.425967 4.639995 4.262623 3.485053 3.700050 16 H 3.835961 4.457676 3.638757 2.762879 2.441234 11 12 13 14 15 11 H 0.000000 12 C 2.137155 0.000000 13 H 2.523297 1.076976 0.000000 14 C 3.220458 1.316282 2.074142 0.000000 15 H 4.121682 2.091703 2.418150 1.073228 0.000000 16 H 3.540680 2.092853 3.043388 1.074397 1.824145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957374 0.214702 -0.151206 2 6 0 -1.870047 -0.452891 0.171618 3 1 0 -3.872521 -0.283417 -0.409147 4 1 0 -2.978636 1.288995 -0.168301 5 1 0 -1.887409 -1.529664 0.177433 6 6 0 -0.545654 0.177333 0.526842 7 1 0 -0.653721 1.254932 0.589936 8 1 0 -0.215065 -0.178647 1.497752 9 6 0 0.544229 -0.172010 -0.520665 10 1 0 0.651254 -1.249560 -0.585884 11 1 0 0.213240 0.185881 -1.491243 12 6 0 1.870696 0.452873 -0.168751 13 1 0 1.887799 1.529709 -0.165723 14 6 0 2.958239 -0.219783 0.143310 15 1 0 3.877264 0.274388 0.394322 16 1 0 2.977251 -1.293959 0.153970 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9577192 1.3630988 1.3455394 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 213.1045460894 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=4687320. SCF Done: E(RHF) = -231.692527705 A.U. after 11 cycles Convg = 0.4718D-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 0.000003521 -0.000032207 0.000016488 2 6 -0.000012680 0.000085643 -0.000006112 3 1 -0.000005846 -0.000007771 0.000010049 4 1 0.000007936 0.000020778 -0.000002843 5 1 0.000002786 0.000006315 -0.000007697 6 6 0.000432589 0.000331437 -0.000127151 7 1 -0.000045315 -0.000026308 -0.000015081 8 1 -0.000082061 -0.000066266 0.000038010 9 6 -0.000172482 -0.001039144 0.000078996 10 1 0.000333086 -0.000032510 -0.000039528 11 1 0.000033341 0.000191164 -0.000274462 12 6 -0.000039428 0.000631577 -0.000181892 13 1 -0.000450831 -0.000158005 0.000070998 14 6 -0.000059449 -0.000053043 0.000668574 15 1 -0.000021719 0.000314893 -0.000134241 16 1 0.000076552 -0.000166552 -0.000094108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039144 RMS 0.000248367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000751697 RMS 0.000173556 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 10 11 DE= -1.14D-04 DEPred=-1.17D-04 R= 9.70D-01 SS= 1.41D+00 RLast= 2.86D-01 DXNew= 1.0091D+00 8.5893D-01 Trust test= 9.70D-01 RLast= 2.86D-01 DXMaxT set to 8.59D-01 ITU= 1 1 1 -1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00184 0.00231 0.00641 0.01710 0.01764 Eigenvalues --- 0.03197 0.03197 0.03646 0.04204 0.04393 Eigenvalues --- 0.05279 0.05354 0.05454 0.08971 0.09085 Eigenvalues --- 0.12657 0.12867 0.15173 0.15951 0.15998 Eigenvalues --- 0.16000 0.16002 0.16480 0.21304 0.21971 Eigenvalues --- 0.22000 0.22113 0.27999 0.29685 0.31420 Eigenvalues --- 0.35140 0.35224 0.35290 0.35404 0.35409 Eigenvalues --- 0.35472 0.35647 0.36360 0.36647 0.36800 Eigenvalues --- 0.62889 0.68473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.12422977D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04653 -0.04653 Iteration 1 RMS(Cart)= 0.00940087 RMS(Int)= 0.00003891 Iteration 2 RMS(Cart)= 0.00005503 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48711 0.00002 0.00000 0.00002 0.00002 2.48713 R2 2.02840 0.00000 0.00000 -0.00002 -0.00002 2.02838 R3 2.03078 0.00001 0.00000 0.00003 0.00003 2.03080 R4 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R5 2.85179 -0.00004 0.00000 -0.00017 -0.00016 2.85162 R6 2.05005 -0.00003 -0.00001 -0.00009 -0.00009 2.04996 R7 2.05162 -0.00004 -0.00003 -0.00013 -0.00017 2.05145 R8 2.93191 0.00044 0.00008 0.00170 0.00178 2.93370 R9 2.05000 0.00002 -0.00002 -0.00002 -0.00004 2.04996 R10 2.05247 -0.00031 -0.00001 -0.00090 -0.00091 2.05157 R11 2.84957 0.00075 -0.00019 0.00294 0.00275 2.85232 R12 2.03519 -0.00002 0.00001 -0.00010 -0.00009 2.03510 R13 2.48741 -0.00025 0.00012 -0.00100 -0.00088 2.48653 R14 2.02811 0.00013 -0.00001 0.00058 0.00057 2.02868 R15 2.03032 0.00017 -0.00001 0.00055 0.00054 2.03085 A1 2.12695 0.00000 0.00001 0.00000 0.00001 2.12695 A2 2.12625 0.00000 -0.00001 0.00001 0.00001 2.12626 A3 2.02999 0.00000 0.00000 -0.00002 -0.00002 2.02997 A4 2.08883 0.00000 -0.00001 0.00003 0.00002 2.08885 A5 2.17845 0.00000 0.00000 -0.00006 -0.00006 2.17840 A6 2.01577 0.00000 0.00001 0.00002 0.00003 2.01580 A7 1.91888 -0.00002 0.00004 0.00020 0.00024 1.91912 A8 1.91857 0.00002 0.00008 0.00049 0.00057 1.91914 A9 1.94286 0.00014 -0.00004 0.00064 0.00060 1.94346 A10 1.87971 0.00004 -0.00001 0.00004 0.00003 1.87974 A11 1.91018 -0.00006 0.00005 -0.00042 -0.00037 1.90981 A12 1.89237 -0.00012 -0.00013 -0.00099 -0.00112 1.89125 A13 1.91086 -0.00010 0.00003 -0.00168 -0.00165 1.90922 A14 1.89132 0.00007 -0.00001 -0.00094 -0.00095 1.89037 A15 1.94665 -0.00045 -0.00034 -0.00259 -0.00293 1.94372 A16 1.87931 -0.00007 0.00011 -0.00010 0.00001 1.87932 A17 1.91651 0.00039 -0.00002 0.00364 0.00361 1.92012 A18 1.91779 0.00016 0.00025 0.00167 0.00192 1.91971 A19 2.01415 0.00031 -0.00015 0.00262 0.00246 2.01660 A20 2.17774 0.00016 -0.00002 0.00115 0.00112 2.17886 A21 2.09113 -0.00047 0.00017 -0.00366 -0.00350 2.08764 A22 2.12663 0.00008 0.00006 0.00059 0.00064 2.12727 A23 2.12692 -0.00014 -0.00010 -0.00140 -0.00151 2.12540 A24 2.02961 0.00007 0.00004 0.00086 0.00090 2.03051 D1 0.00323 -0.00001 0.00001 -0.00003 -0.00002 0.00321 D2 3.12667 -0.00002 -0.00003 -0.00065 -0.00068 3.12599 D3 -3.14151 -0.00001 0.00001 -0.00027 -0.00026 3.14141 D4 -0.01807 -0.00002 -0.00002 -0.00089 -0.00091 -0.01899 D5 0.11520 0.00000 0.00015 0.00105 0.00120 0.11640 D6 2.18159 0.00004 0.00021 0.00153 0.00173 2.18332 D7 -2.00450 0.00000 0.00008 0.00103 0.00110 -2.00340 D8 -3.04387 -0.00001 0.00011 0.00046 0.00057 -3.04330 D9 -0.97748 0.00003 0.00017 0.00093 0.00110 -0.97638 D10 1.11962 -0.00001 0.00004 0.00043 0.00047 1.12009 D11 -1.01463 0.00007 -0.00075 -0.00109 -0.00184 -1.01647 D12 1.03060 -0.00003 -0.00061 -0.00267 -0.00328 1.02732 D13 -3.13937 -0.00006 -0.00051 -0.00283 -0.00334 3.14047 D14 -3.13940 0.00004 -0.00082 -0.00147 -0.00228 3.14151 D15 -1.09417 -0.00006 -0.00067 -0.00305 -0.00372 -1.09789 D16 1.01905 -0.00009 -0.00058 -0.00321 -0.00379 1.01526 D17 1.09788 0.00010 -0.00076 -0.00073 -0.00148 1.09639 D18 -3.14008 0.00000 -0.00061 -0.00231 -0.00292 3.14018 D19 -1.02687 -0.00003 -0.00052 -0.00246 -0.00298 -1.02985 D20 -1.11039 -0.00006 -0.00479 -0.01521 -0.02000 -1.13039 D21 2.01166 -0.00001 -0.00592 -0.00853 -0.01445 1.99721 D22 3.05132 0.00009 -0.00458 -0.01386 -0.01843 3.03289 D23 -0.10981 0.00015 -0.00571 -0.00718 -0.01288 -0.12269 D24 0.98732 -0.00016 -0.00485 -0.01695 -0.02181 0.96552 D25 -2.17381 -0.00010 -0.00599 -0.01027 -0.01625 -2.19006 D26 -3.13270 0.00024 0.00079 0.00372 0.00452 -3.12818 D27 0.01679 0.00002 0.00119 -0.00244 -0.00124 0.01555 D28 -0.01145 0.00031 -0.00039 0.01074 0.01035 -0.00110 D29 3.13804 0.00009 0.00001 0.00459 0.00459 -3.14055 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.033129 0.001800 NO RMS Displacement 0.009408 0.001200 NO Predicted change in Energy=-8.956517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.053123 -0.086311 0.302639 2 6 0 1.973352 -0.160117 -0.446260 3 1 0 3.962274 -0.591547 0.037472 4 1 0 3.074002 0.485843 1.212081 5 1 0 1.990894 -0.743599 -1.351262 6 6 0 0.657096 0.505738 -0.128098 7 1 0 0.766373 1.145563 0.741072 8 1 0 0.346769 1.129780 -0.960417 9 6 0 -0.456534 -0.542364 0.139106 10 1 0 -0.565407 -1.181808 -0.730398 11 1 0 -0.144736 -1.166860 0.970613 12 6 0 -1.772909 0.123297 0.458919 13 1 0 -1.793495 0.698080 1.369403 14 6 0 -2.851331 0.055899 -0.291968 15 1 0 -3.761041 0.559113 -0.024259 16 1 0 -2.869782 -0.508124 -1.206561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073374 2.091875 0.000000 4 H 1.074654 2.092556 1.824693 0.000000 5 H 2.072618 1.076934 2.416204 3.042266 0.000000 6 C 2.505395 1.509014 3.486496 2.763677 2.199089 7 H 2.634191 2.138073 3.704914 2.445859 3.073475 8 H 3.224677 2.138683 4.126818 3.545730 2.522986 9 C 3.542939 2.528461 4.420251 3.830557 2.872559 10 H 3.919316 2.751343 4.630111 4.449672 2.666866 11 H 3.440941 2.739957 4.250797 3.626294 3.182950 12 C 4.833109 3.864473 5.794907 4.918459 4.265499 13 H 5.024237 4.268756 6.046988 4.874661 4.878735 14 C 5.936022 4.831981 6.852221 6.128343 5.020801 15 H 6.852465 5.794709 7.808805 6.946346 6.045061 16 H 6.126697 4.914786 6.944896 6.493564 4.868528 6 7 8 9 10 6 C 0.000000 7 H 1.084792 0.000000 8 H 1.085581 1.752536 0.000000 9 C 1.552445 2.169554 2.156459 0.000000 10 H 2.169122 3.058680 2.495679 1.084795 0.000000 11 H 2.155849 2.496019 3.040561 1.085642 1.752320 12 C 2.528986 2.751835 2.742363 1.509380 2.139121 13 H 2.878350 2.673568 3.192985 2.199954 3.074304 14 C 3.540941 3.916928 3.439170 2.505752 2.636207 15 H 4.419679 4.628946 4.251607 3.487077 3.706956 16 H 3.824901 4.444050 3.617944 2.763288 2.447597 11 12 13 14 15 11 H 0.000000 12 C 2.139459 0.000000 13 H 2.521000 1.076931 0.000000 14 C 3.227213 1.315815 2.071610 0.000000 15 H 4.128731 2.091905 2.415128 1.073530 0.000000 16 H 3.549634 2.091805 3.041202 1.074682 1.825151 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956627 0.220367 -0.144002 2 6 0 -1.870267 -0.454589 0.166574 3 1 0 -3.873559 -0.271632 -0.407260 4 1 0 -2.975319 1.294858 -0.145010 5 1 0 -1.890283 -1.531291 0.156582 6 6 0 -0.543435 0.167105 0.527316 7 1 0 -0.648555 1.243834 0.607183 8 1 0 -0.210025 -0.204395 1.491325 9 6 0 0.543819 -0.168555 -0.528761 10 1 0 0.648546 -1.245362 -0.608117 11 1 0 0.208938 0.202019 -1.492684 12 6 0 1.870746 0.454431 -0.169065 13 1 0 1.893552 1.531121 -0.169428 14 6 0 2.955921 -0.218784 0.148021 15 1 0 3.873339 0.274286 0.408200 16 1 0 2.972423 -1.293286 0.158712 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037687 1.3637786 1.3465885 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 213.0916120212 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=4687320. SCF Done: E(RHF) = -231.692533255 A.U. after 10 cycles Convg = 0.3641D-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 0.000013221 -0.000005757 0.000006310 2 6 -0.000079400 0.000005947 0.000008024 3 1 0.000004770 0.000001351 0.000000192 4 1 -0.000003027 -0.000001089 -0.000001604 5 1 0.000017398 0.000001782 -0.000008326 6 6 0.000220861 0.000219724 -0.000051348 7 1 -0.000021353 -0.000021814 -0.000003345 8 1 -0.000024234 -0.000015560 0.000005947 9 6 -0.000132437 0.000017523 0.000063421 10 1 -0.000122759 0.000070974 -0.000016705 11 1 -0.000142232 0.000048782 0.000006110 12 6 0.000304008 -0.000344405 0.000530992 13 1 0.000208156 0.000078182 -0.000031245 14 6 -0.000222742 0.000018220 -0.000469445 15 1 0.000115347 -0.000048930 -0.000056563 16 1 -0.000135577 -0.000024931 0.000017586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530992 RMS 0.000146160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000492124 RMS 0.000100030 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -5.55D-06 DEPred=-8.96D-06 R= 6.20D-01 SS= 1.41D+00 RLast= 4.65D-02 DXNew= 1.4445D+00 1.3938D-01 Trust test= 6.20D-01 RLast= 4.65D-02 DXMaxT set to 8.59D-01 ITU= 1 1 1 1 -1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00203 0.00231 0.00640 0.01712 0.01968 Eigenvalues --- 0.03196 0.03197 0.03438 0.04201 0.04341 Eigenvalues --- 0.05212 0.05394 0.05464 0.08987 0.09381 Eigenvalues --- 0.12653 0.12782 0.15876 0.15984 0.16000 Eigenvalues --- 0.16001 0.16051 0.16513 0.20710 0.21993 Eigenvalues --- 0.22017 0.22241 0.27422 0.31401 0.31965 Eigenvalues --- 0.35114 0.35206 0.35312 0.35315 0.35405 Eigenvalues --- 0.35413 0.36151 0.36361 0.36647 0.36801 Eigenvalues --- 0.62889 0.69614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.40146730D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71315 0.31829 -0.03144 Iteration 1 RMS(Cart)= 0.00257185 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48713 0.00001 0.00000 0.00002 0.00002 2.48714 R2 2.02838 0.00000 0.00001 0.00000 0.00001 2.02839 R3 2.03080 0.00000 -0.00001 0.00001 0.00000 2.03080 R4 2.03511 0.00001 0.00000 0.00002 0.00002 2.03513 R5 2.85162 -0.00004 0.00005 -0.00016 -0.00011 2.85151 R6 2.04996 -0.00002 0.00002 -0.00008 -0.00005 2.04991 R7 2.05145 -0.00001 0.00003 -0.00005 -0.00003 2.05142 R8 2.93370 0.00022 -0.00046 0.00109 0.00063 2.93433 R9 2.04996 -0.00002 0.00000 -0.00004 -0.00004 2.04992 R10 2.05157 -0.00006 0.00025 -0.00041 -0.00016 2.05141 R11 2.85232 -0.00038 -0.00092 0.00013 -0.00079 2.85152 R12 2.03510 0.00001 0.00003 -0.00001 0.00002 2.03513 R13 2.48653 0.00049 0.00033 0.00056 0.00090 2.48742 R14 2.02868 -0.00013 -0.00017 -0.00016 -0.00033 2.02835 R15 2.03085 0.00000 -0.00016 0.00017 0.00001 2.03086 A1 2.12695 0.00001 0.00000 0.00002 0.00003 2.12698 A2 2.12626 -0.00001 -0.00001 -0.00002 -0.00003 2.12623 A3 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A4 2.08885 -0.00001 -0.00001 -0.00005 -0.00006 2.08879 A5 2.17840 -0.00001 0.00002 -0.00005 -0.00003 2.17837 A6 2.01580 0.00002 0.00000 0.00010 0.00009 2.01589 A7 1.91912 0.00002 -0.00004 0.00022 0.00018 1.91930 A8 1.91914 0.00001 -0.00011 0.00030 0.00019 1.91934 A9 1.94346 0.00000 -0.00020 0.00019 0.00000 1.94345 A10 1.87974 0.00001 -0.00002 0.00010 0.00008 1.87982 A11 1.90981 -0.00002 0.00014 -0.00034 -0.00020 1.90961 A12 1.89125 -0.00002 0.00023 -0.00048 -0.00025 1.89101 A13 1.90922 0.00005 0.00049 -0.00030 0.00019 1.90941 A14 1.89037 0.00007 0.00027 0.00037 0.00064 1.89101 A15 1.94372 0.00000 0.00061 -0.00114 -0.00053 1.94319 A16 1.87932 0.00003 0.00007 0.00046 0.00053 1.87986 A17 1.92012 -0.00008 -0.00105 0.00037 -0.00069 1.91944 A18 1.91971 -0.00008 -0.00038 0.00029 -0.00009 1.91962 A19 2.01660 -0.00011 -0.00081 0.00017 -0.00064 2.01597 A20 2.17886 -0.00014 -0.00034 -0.00038 -0.00072 2.17814 A21 2.08764 0.00025 0.00112 0.00017 0.00129 2.08892 A22 2.12727 -0.00006 -0.00014 -0.00008 -0.00022 2.12705 A23 2.12540 0.00015 0.00036 0.00036 0.00072 2.12613 A24 2.03051 -0.00009 -0.00023 -0.00027 -0.00050 2.03000 D1 0.00321 0.00000 0.00001 -0.00004 -0.00003 0.00318 D2 3.12599 0.00000 0.00018 -0.00004 0.00014 3.12613 D3 3.14141 0.00000 0.00008 -0.00019 -0.00011 3.14130 D4 -0.01899 0.00000 0.00025 -0.00019 0.00006 -0.01893 D5 0.11640 -0.00001 -0.00025 0.00056 0.00032 0.11672 D6 2.18332 0.00002 -0.00036 0.00100 0.00064 2.18396 D7 -2.00340 0.00000 -0.00027 0.00072 0.00045 -2.00294 D8 -3.04330 -0.00001 -0.00009 0.00056 0.00047 -3.04282 D9 -0.97638 0.00002 -0.00020 0.00100 0.00080 -0.97558 D10 1.12009 0.00001 -0.00011 0.00072 0.00061 1.12071 D11 -1.01647 -0.00006 0.00002 -0.00018 -0.00016 -1.01663 D12 1.02732 0.00005 0.00053 0.00041 0.00094 1.02826 D13 3.14047 0.00001 0.00061 0.00031 0.00092 3.14139 D14 3.14151 -0.00006 0.00010 -0.00035 -0.00024 3.14126 D15 -1.09789 0.00005 0.00061 0.00025 0.00086 -1.09703 D16 1.01526 0.00001 0.00069 0.00014 0.00084 1.01610 D17 1.09639 -0.00005 -0.00009 0.00000 -0.00008 1.09631 D18 3.14018 0.00006 0.00042 0.00060 0.00102 3.14120 D19 -1.02985 0.00002 0.00050 0.00049 0.00099 -1.02886 D20 -1.13039 0.00006 0.00250 0.00453 0.00703 -1.12336 D21 1.99721 -0.00005 0.00014 0.00169 0.00184 1.99905 D22 3.03289 0.00005 0.00220 0.00541 0.00760 3.04049 D23 -0.12269 -0.00006 -0.00016 0.00258 0.00241 -0.12028 D24 0.96552 0.00011 0.00298 0.00445 0.00743 0.97294 D25 -2.19006 0.00000 0.00062 0.00162 0.00223 -2.18783 D26 -3.12818 0.00008 -0.00076 0.00399 0.00323 -3.12495 D27 0.01555 0.00012 0.00116 0.00353 0.00469 0.02024 D28 -0.00110 -0.00004 -0.00323 0.00105 -0.00218 -0.00329 D29 -3.14055 0.00000 -0.00131 0.00059 -0.00072 -3.14128 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.010925 0.001800 NO RMS Displacement 0.002573 0.001200 NO Predicted change in Energy=-2.200867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.053055 -0.086902 0.302554 2 6 0 1.973207 -0.159293 -0.446386 3 1 0 3.962181 -0.591665 0.036393 4 1 0 3.074030 0.483640 1.213006 5 1 0 1.990719 -0.741105 -1.352473 6 6 0 0.657118 0.506143 -0.126936 7 1 0 0.766458 1.144721 0.743107 8 1 0 0.346292 1.131212 -0.958279 9 6 0 -0.456693 -0.542516 0.139260 10 1 0 -0.566110 -1.180778 -0.731015 11 1 0 -0.145696 -1.167836 0.970338 12 6 0 -1.772550 0.123280 0.458948 13 1 0 -1.790583 0.702950 1.366397 14 6 0 -2.851267 0.054521 -0.292221 15 1 0 -3.760049 0.560119 -0.026556 16 1 0 -2.871463 -0.513905 -1.204051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316140 0.000000 3 H 1.073377 2.091899 0.000000 4 H 1.074654 2.092548 1.824695 0.000000 5 H 2.072596 1.076943 2.416185 3.042244 0.000000 6 C 2.505330 1.508954 3.486446 2.763587 2.199104 7 H 2.634294 2.138127 3.705014 2.445960 3.073534 8 H 3.224913 2.138759 4.127025 3.546037 2.522915 9 C 3.542962 2.528686 4.420345 3.830396 2.873070 10 H 3.919590 2.751831 4.630485 4.449733 2.667751 11 H 3.441855 2.741170 4.251927 3.626692 3.184623 12 C 4.832711 3.863958 5.794553 4.918109 4.265044 13 H 5.021599 4.265648 6.044769 4.871969 4.876042 14 C 5.935889 4.831670 6.851907 6.128540 5.020158 15 H 6.851666 5.793447 7.807907 6.946006 6.043390 16 H 6.127977 4.916364 6.945750 6.495086 4.869750 6 7 8 9 10 6 C 0.000000 7 H 1.084764 0.000000 8 H 1.085567 1.752551 0.000000 9 C 1.552779 2.169678 2.156558 0.000000 10 H 2.169540 3.058876 2.495881 1.084771 0.000000 11 H 2.156555 2.496314 3.040927 1.085558 1.752575 12 C 2.528464 2.751482 2.741159 1.508961 2.138242 13 H 2.874024 2.668728 3.186496 2.199161 3.073581 14 C 3.541193 3.917701 3.439082 2.505317 2.634473 15 H 4.418637 4.628543 4.249269 3.486468 3.705163 16 H 3.827736 4.447127 3.622259 2.763406 2.446045 11 12 13 14 15 11 H 0.000000 12 C 2.138961 0.000000 13 H 2.522371 1.076942 0.000000 14 C 3.226194 1.316288 2.072806 0.000000 15 H 4.128338 2.092055 2.416509 1.073355 0.000000 16 H 3.547590 2.092649 3.042406 1.074685 1.824720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956584 0.219074 -0.145168 2 6 0 -1.870029 -0.454152 0.168505 3 1 0 -3.873364 -0.274361 -0.406273 4 1 0 -2.975598 1.293544 -0.150924 5 1 0 -1.889786 -1.530902 0.163354 6 6 0 -0.543526 0.169580 0.526678 7 1 0 -0.648932 1.246568 0.602164 8 1 0 -0.209630 -0.197936 1.492028 9 6 0 0.544059 -0.169844 -0.528344 10 1 0 0.649552 -1.246859 -0.603441 11 1 0 0.209990 0.197314 -1.493761 12 6 0 1.870336 0.454283 -0.169989 13 1 0 1.890552 1.531032 -0.167389 14 6 0 2.955865 -0.218876 0.147972 15 1 0 3.872324 0.274587 0.410055 16 1 0 2.974162 -1.293374 0.156270 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9016307 1.3639306 1.3467139 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 213.0936959774 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=4687320. SCF Done: E(RHF) = -231.692535174 A.U. after 9 cycles Convg = 0.5119D-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 0.000008198 0.000000975 0.000003537 2 6 -0.000037425 0.000011465 -0.000001556 3 1 -0.000000916 -0.000002244 0.000001836 4 1 -0.000001045 -0.000002265 0.000000648 5 1 0.000003660 0.000004397 0.000002120 6 6 0.000085239 0.000041516 -0.000016940 7 1 -0.000001404 -0.000011111 0.000008320 8 1 -0.000011620 -0.000015424 -0.000003695 9 6 -0.000054459 -0.000048610 0.000032064 10 1 -0.000017340 0.000013014 0.000000967 11 1 -0.000006561 0.000013186 0.000008957 12 6 -0.000091996 0.000018050 -0.000167083 13 1 -0.000014615 -0.000013889 -0.000006971 14 6 0.000148804 -0.000035404 0.000110947 15 1 -0.000013149 -0.000002717 0.000015607 16 1 0.000004627 0.000029064 0.000011241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167083 RMS 0.000044001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000193127 RMS 0.000027007 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.92D-06 DEPred=-2.20D-06 R= 8.72D-01 SS= 1.41D+00 RLast= 1.51D-02 DXNew= 1.4445D+00 4.5360D-02 Trust test= 8.72D-01 RLast= 1.51D-02 DXMaxT set to 8.59D-01 ITU= 1 1 1 1 1 -1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00205 0.00231 0.00633 0.01712 0.02372 Eigenvalues --- 0.03197 0.03199 0.03514 0.04202 0.04381 Eigenvalues --- 0.05164 0.05366 0.05466 0.08930 0.09301 Eigenvalues --- 0.12652 0.12821 0.15859 0.15949 0.15994 Eigenvalues --- 0.16000 0.16002 0.16469 0.20795 0.21984 Eigenvalues --- 0.22029 0.22634 0.26554 0.31264 0.31454 Eigenvalues --- 0.35106 0.35190 0.35306 0.35321 0.35406 Eigenvalues --- 0.35495 0.36069 0.36365 0.36647 0.36801 Eigenvalues --- 0.62883 0.74266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-7.91125669D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86708 0.09845 0.02181 0.01265 Iteration 1 RMS(Cart)= 0.00093831 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48714 0.00001 0.00000 0.00001 0.00001 2.48716 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R4 2.03513 0.00000 0.00000 -0.00001 -0.00001 2.03512 R5 2.85151 -0.00003 0.00002 -0.00011 -0.00009 2.85142 R6 2.04991 0.00000 0.00001 -0.00001 0.00000 2.04991 R7 2.05142 0.00000 0.00002 -0.00002 0.00000 2.05142 R8 2.93433 0.00005 -0.00017 0.00033 0.00016 2.93449 R9 2.04992 -0.00001 0.00001 -0.00003 -0.00001 2.04991 R10 2.05141 0.00000 0.00006 -0.00006 -0.00001 2.05140 R11 2.85152 -0.00004 0.00006 -0.00021 -0.00014 2.85138 R12 2.03513 -0.00001 0.00000 -0.00002 -0.00003 2.03510 R13 2.48742 -0.00019 -0.00012 -0.00014 -0.00026 2.48716 R14 2.02835 0.00001 0.00003 0.00001 0.00004 2.02839 R15 2.03086 -0.00002 -0.00002 -0.00004 -0.00006 2.03081 A1 2.12698 0.00000 -0.00001 0.00001 0.00000 2.12698 A2 2.12623 0.00000 0.00000 -0.00001 0.00000 2.12623 A3 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A4 2.08879 0.00000 0.00001 -0.00003 -0.00002 2.08878 A5 2.17837 0.00000 0.00000 -0.00001 0.00000 2.17836 A6 2.01589 0.00000 -0.00001 0.00003 0.00002 2.01591 A7 1.91930 0.00000 -0.00004 0.00004 -0.00001 1.91929 A8 1.91934 0.00000 -0.00007 0.00010 0.00004 1.91937 A9 1.94345 0.00000 -0.00001 0.00000 -0.00001 1.94345 A10 1.87982 0.00001 -0.00001 0.00013 0.00012 1.87994 A11 1.90961 -0.00001 0.00003 -0.00012 -0.00009 1.90952 A12 1.89101 -0.00001 0.00011 -0.00016 -0.00005 1.89095 A13 1.90941 0.00000 0.00002 0.00008 0.00011 1.90952 A14 1.89101 -0.00001 -0.00005 0.00004 -0.00001 1.89100 A15 1.94319 0.00002 0.00026 -0.00009 0.00018 1.94337 A16 1.87986 0.00001 -0.00010 0.00022 0.00012 1.87998 A17 1.91944 -0.00002 -0.00003 -0.00015 -0.00017 1.91926 A18 1.91962 -0.00001 -0.00012 -0.00010 -0.00023 1.91939 A19 2.01597 0.00000 0.00004 -0.00006 -0.00002 2.01595 A20 2.17814 0.00003 0.00006 0.00012 0.00018 2.17833 A21 2.08892 -0.00003 -0.00010 -0.00006 -0.00015 2.08877 A22 2.12705 -0.00001 -0.00001 -0.00005 -0.00006 2.12699 A23 2.12613 0.00001 -0.00002 0.00010 0.00008 2.12621 A24 2.03000 0.00000 0.00002 -0.00004 -0.00002 2.02999 D1 0.00318 0.00000 0.00000 -0.00004 -0.00004 0.00314 D2 3.12613 0.00000 0.00001 -0.00011 -0.00010 3.12603 D3 3.14130 0.00000 0.00002 0.00008 0.00010 3.14140 D4 -0.01893 0.00000 0.00003 0.00001 0.00004 -0.01889 D5 0.11672 0.00000 -0.00012 0.00049 0.00036 0.11708 D6 2.18396 0.00001 -0.00020 0.00073 0.00053 2.18449 D7 -2.00294 0.00000 -0.00012 0.00060 0.00049 -2.00246 D8 -3.04282 -0.00001 -0.00011 0.00042 0.00030 -3.04252 D9 -0.97558 0.00001 -0.00019 0.00066 0.00047 -0.97511 D10 1.12071 0.00000 -0.00011 0.00054 0.00043 1.12113 D11 -1.01663 -0.00001 0.00029 -0.00012 0.00017 -1.01646 D12 1.02826 0.00000 0.00015 0.00022 0.00038 1.02864 D13 3.14139 0.00000 0.00013 0.00007 0.00020 3.14159 D14 3.14126 0.00000 0.00033 -0.00008 0.00025 3.14151 D15 -1.09703 0.00001 0.00020 0.00026 0.00045 -1.09658 D16 1.01610 0.00000 0.00018 0.00010 0.00028 1.01638 D17 1.09631 0.00000 0.00027 -0.00009 0.00018 1.09649 D18 3.14120 0.00001 0.00013 0.00025 0.00038 3.14158 D19 -1.02886 0.00000 0.00011 0.00010 0.00021 -1.02865 D20 -1.12336 -0.00001 0.00106 -0.00021 0.00084 -1.12252 D21 1.99905 0.00002 0.00186 0.00005 0.00191 2.00096 D22 3.04049 -0.00001 0.00087 -0.00016 0.00071 3.04120 D23 -0.12028 0.00001 0.00168 0.00010 0.00178 -0.11850 D24 0.97294 -0.00001 0.00108 -0.00028 0.00080 0.97375 D25 -2.18783 0.00001 0.00189 -0.00002 0.00187 -2.18596 D26 -3.12495 -0.00002 -0.00080 -0.00007 -0.00088 -3.12583 D27 0.02024 -0.00003 -0.00090 -0.00022 -0.00112 0.01912 D28 -0.00329 0.00000 0.00004 0.00020 0.00024 -0.00305 D29 -3.14128 0.00000 -0.00006 0.00005 -0.00001 -3.14129 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002603 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-1.070574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.053067 -0.087480 0.302826 2 6 0 1.973415 -0.159044 -0.446488 3 1 0 3.962077 -0.592461 0.036679 4 1 0 3.073948 0.482471 1.213649 5 1 0 1.991002 -0.740353 -1.352890 6 6 0 0.657500 0.506625 -0.127033 7 1 0 0.766897 1.144913 0.743218 8 1 0 0.346838 1.131901 -0.958281 9 6 0 -0.456639 -0.541886 0.138880 10 1 0 -0.566094 -1.180121 -0.731401 11 1 0 -0.146025 -1.167188 0.970109 12 6 0 -1.772484 0.123882 0.458319 13 1 0 -1.790453 0.704125 1.365386 14 6 0 -2.851648 0.053675 -0.291831 15 1 0 -3.760597 0.558807 -0.025770 16 1 0 -2.872156 -0.515282 -1.203287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316146 0.000000 3 H 1.073377 2.091907 0.000000 4 H 1.074652 2.092551 1.824694 0.000000 5 H 2.072589 1.076938 2.416177 3.042235 0.000000 6 C 2.505290 1.508907 3.486405 2.763554 2.199070 7 H 2.634257 2.138081 3.704975 2.445939 3.073488 8 H 3.225051 2.138743 4.127144 3.546289 2.522761 9 C 3.542796 2.528713 4.420187 3.830076 2.873276 10 H 3.919415 2.751887 4.630294 4.449419 2.668030 11 H 3.441690 2.741374 4.251835 3.626142 3.185184 12 C 4.832680 3.863999 5.794490 4.918029 4.265116 13 H 5.021490 4.265519 6.044684 4.871812 4.875956 14 C 5.936261 4.832225 6.852171 6.128868 5.020715 15 H 6.852129 5.794067 7.808265 6.946437 6.044001 16 H 6.128594 4.917237 6.946238 6.495633 4.870662 6 7 8 9 10 6 C 0.000000 7 H 1.084765 0.000000 8 H 1.085566 1.752631 0.000000 9 C 1.552866 2.169690 2.156595 0.000000 10 H 2.169690 3.058945 2.496070 1.084764 0.000000 11 H 2.156624 2.496140 3.040956 1.085554 1.752644 12 C 2.528627 2.751750 2.741238 1.508886 2.138045 13 H 2.873812 2.668600 3.185975 2.199073 3.073427 14 C 3.542096 3.918672 3.440500 2.505249 2.634242 15 H 4.419566 4.629585 4.250769 3.486369 3.704947 16 H 3.828981 4.448352 3.624247 2.763484 2.445938 11 12 13 14 15 11 H 0.000000 12 C 2.138729 0.000000 13 H 2.522341 1.076929 0.000000 14 C 3.225430 1.316149 2.072580 0.000000 15 H 4.127465 2.091911 2.416174 1.073376 0.000000 16 H 3.546890 2.092545 3.042223 1.074656 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956581 0.218834 -0.146053 2 6 0 -1.870185 -0.454033 0.168962 3 1 0 -3.873232 -0.274898 -0.407047 4 1 0 -2.975549 1.293295 -0.153191 5 1 0 -1.889971 -1.530782 0.165090 6 6 0 -0.543871 0.170095 0.526951 7 1 0 -0.649375 1.247147 0.601397 8 1 0 -0.210135 -0.196607 1.492665 9 6 0 0.544069 -0.170127 -0.527576 10 1 0 0.649632 -1.247177 -0.601964 11 1 0 0.210380 0.196544 -1.493304 12 6 0 1.870315 0.454040 -0.169494 13 1 0 1.890452 1.530777 -0.166887 14 6 0 2.956262 -0.218804 0.147126 15 1 0 3.872857 0.274937 0.408295 16 1 0 2.974887 -1.293266 0.155450 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9071297 1.3637871 1.3465544 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 213.0929708703 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=4687320. SCF Done: E(RHF) = -231.692535287 A.U. after 8 cycles Convg = 0.4876D-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 -0.000000408 -0.000007347 0.000004245 2 6 -0.000012739 0.000000417 -0.000001239 3 1 -0.000000441 0.000000354 -0.000000092 4 1 0.000000687 0.000002718 -0.000000989 5 1 0.000003590 0.000003651 -0.000001563 6 6 0.000026809 0.000010900 -0.000004491 7 1 -0.000005308 -0.000002829 -0.000000150 8 1 -0.000005541 -0.000007296 0.000001821 9 6 -0.000021298 -0.000011630 0.000002201 10 1 0.000010143 0.000002680 -0.000001058 11 1 0.000009114 0.000000973 0.000000101 12 6 -0.000004436 0.000001382 -0.000001182 13 1 0.000000422 0.000005078 0.000002117 14 6 0.000002459 0.000002223 -0.000001299 15 1 -0.000001640 -0.000002899 0.000001243 16 1 -0.000001413 0.000001626 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026809 RMS 0.000006658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008102 RMS 0.000003336 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.13D-07 DEPred=-1.07D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.07D-03 DXMaxT set to 8.59D-01 ITU= 0 1 1 1 1 1 -1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00199 0.00231 0.00588 0.01711 0.02421 Eigenvalues --- 0.03193 0.03218 0.03476 0.04201 0.04398 Eigenvalues --- 0.05154 0.05375 0.05439 0.08648 0.09704 Eigenvalues --- 0.12654 0.12854 0.15883 0.15905 0.15992 Eigenvalues --- 0.16000 0.16003 0.16502 0.20720 0.21994 Eigenvalues --- 0.22001 0.22670 0.26102 0.31205 0.32109 Eigenvalues --- 0.35092 0.35205 0.35310 0.35319 0.35409 Eigenvalues --- 0.35546 0.36144 0.36363 0.36649 0.36801 Eigenvalues --- 0.62874 0.74966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.49797437D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03795 -0.02732 -0.00510 -0.00769 0.00217 Iteration 1 RMS(Cart)= 0.00031428 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R4 2.03512 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85142 -0.00001 -0.00001 -0.00003 -0.00004 2.85139 R6 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R7 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R8 2.93449 0.00001 0.00002 0.00003 0.00004 2.93454 R9 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R10 2.05140 0.00000 -0.00001 0.00001 0.00000 2.05140 R11 2.85138 0.00001 0.00001 0.00000 0.00001 2.85139 R12 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R13 2.48716 0.00000 -0.00001 0.00000 -0.00001 2.48715 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 A1 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A2 2.12623 0.00000 0.00000 0.00000 0.00000 2.12622 A3 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A4 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08876 A5 2.17836 0.00000 0.00000 0.00000 -0.00001 2.17836 A6 2.01591 0.00000 0.00000 0.00002 0.00002 2.01593 A7 1.91929 0.00001 0.00000 0.00005 0.00005 1.91934 A8 1.91937 0.00000 0.00000 0.00005 0.00005 1.91943 A9 1.94345 0.00000 0.00000 -0.00003 -0.00003 1.94342 A10 1.87994 0.00000 0.00001 0.00004 0.00005 1.87999 A11 1.90952 0.00000 -0.00001 -0.00005 -0.00006 1.90945 A12 1.89095 0.00000 0.00000 -0.00005 -0.00005 1.89090 A13 1.90952 -0.00001 0.00000 -0.00005 -0.00005 1.90946 A14 1.89100 -0.00001 0.00000 -0.00008 -0.00008 1.89092 A15 1.94337 0.00000 0.00000 0.00000 0.00001 1.94337 A16 1.87998 0.00000 0.00001 0.00002 0.00002 1.88000 A17 1.91926 0.00001 0.00001 0.00007 0.00007 1.91934 A18 1.91939 0.00000 -0.00001 0.00004 0.00003 1.91943 A19 2.01595 0.00000 0.00001 -0.00002 -0.00001 2.01594 A20 2.17833 0.00000 0.00001 0.00001 0.00002 2.17835 A21 2.08877 0.00000 -0.00002 0.00001 -0.00001 2.08876 A22 2.12699 0.00000 0.00000 0.00000 -0.00001 2.12698 A23 2.12621 0.00000 0.00001 0.00002 0.00002 2.12623 A24 2.02999 0.00000 0.00000 -0.00001 -0.00002 2.02997 D1 0.00314 0.00000 0.00000 0.00001 0.00001 0.00315 D2 3.12603 0.00000 0.00000 0.00000 -0.00001 3.12602 D3 3.14140 0.00000 0.00000 -0.00007 -0.00007 3.14133 D4 -0.01889 0.00000 0.00000 -0.00008 -0.00009 -0.01898 D5 0.11708 0.00000 0.00002 0.00035 0.00037 0.11744 D6 2.18449 0.00001 0.00003 0.00046 0.00048 2.18497 D7 -2.00246 0.00000 0.00003 0.00041 0.00043 -2.00202 D8 -3.04252 0.00000 0.00001 0.00033 0.00035 -3.04217 D9 -0.97511 0.00001 0.00002 0.00044 0.00046 -0.97464 D10 1.12113 0.00000 0.00002 0.00039 0.00041 1.12155 D11 -1.01646 0.00000 0.00003 -0.00004 -0.00001 -1.01647 D12 1.02864 0.00000 0.00003 -0.00009 -0.00006 1.02858 D13 3.14159 0.00000 0.00002 -0.00009 -0.00007 3.14153 D14 3.14151 0.00000 0.00003 -0.00004 -0.00001 3.14150 D15 -1.09658 0.00000 0.00004 -0.00009 -0.00005 -1.09663 D16 1.01638 0.00000 0.00003 -0.00009 -0.00006 1.01631 D17 1.09649 0.00000 0.00003 -0.00003 0.00000 1.09649 D18 3.14158 0.00000 0.00004 -0.00008 -0.00005 3.14154 D19 -1.02865 0.00000 0.00003 -0.00008 -0.00005 -1.02870 D20 -1.12252 0.00000 0.00022 0.00011 0.00033 -1.12219 D21 2.00096 0.00000 0.00029 0.00007 0.00035 2.00132 D22 3.04120 0.00000 0.00022 0.00013 0.00035 3.04155 D23 -0.11850 0.00000 0.00029 0.00008 0.00037 -0.11813 D24 0.97375 0.00000 0.00021 0.00004 0.00025 0.97400 D25 -2.18596 0.00000 0.00028 0.00000 0.00028 -2.18568 D26 -3.12583 0.00000 -0.00001 -0.00008 -0.00009 -3.12592 D27 0.01912 0.00000 -0.00006 0.00000 -0.00006 0.01906 D28 -0.00305 0.00000 0.00006 -0.00012 -0.00006 -0.00311 D29 -3.14129 0.00000 0.00002 -0.00005 -0.00003 -3.14132 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000893 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-6.912420D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0747 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8671 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8238 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3089 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.678 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.8111 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.503 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.9671 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9721 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.3513 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7127 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4072 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3436 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4073 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3465 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3467 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7148 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9657 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9732 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5055 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8088 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6777 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8674 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3096 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.1801 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.1085 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.989 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -1.0826 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 6.7081 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 125.1621 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -114.7323 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -174.3235 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -55.8694 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 64.2361 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.2387 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 58.9367 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.9953 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8292 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.234 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8241 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9996 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9372 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.3155 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6468 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.248 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.7897 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.7915 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.2462 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.0967 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.0955 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1747 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9824 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.053067 -0.087480 0.302826 2 6 0 1.973415 -0.159044 -0.446488 3 1 0 3.962077 -0.592461 0.036679 4 1 0 3.073948 0.482471 1.213649 5 1 0 1.991002 -0.740353 -1.352890 6 6 0 0.657500 0.506625 -0.127033 7 1 0 0.766897 1.144913 0.743218 8 1 0 0.346838 1.131901 -0.958281 9 6 0 -0.456639 -0.541886 0.138880 10 1 0 -0.566094 -1.180121 -0.731401 11 1 0 -0.146025 -1.167188 0.970109 12 6 0 -1.772484 0.123882 0.458319 13 1 0 -1.790453 0.704125 1.365386 14 6 0 -2.851648 0.053675 -0.291831 15 1 0 -3.760597 0.558807 -0.025770 16 1 0 -2.872156 -0.515282 -1.203287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316146 0.000000 3 H 1.073377 2.091907 0.000000 4 H 1.074652 2.092551 1.824694 0.000000 5 H 2.072589 1.076938 2.416177 3.042235 0.000000 6 C 2.505290 1.508907 3.486405 2.763554 2.199070 7 H 2.634257 2.138081 3.704975 2.445939 3.073488 8 H 3.225051 2.138743 4.127144 3.546289 2.522761 9 C 3.542796 2.528713 4.420187 3.830076 2.873276 10 H 3.919415 2.751887 4.630294 4.449419 2.668030 11 H 3.441690 2.741374 4.251835 3.626142 3.185184 12 C 4.832680 3.863999 5.794490 4.918029 4.265116 13 H 5.021490 4.265519 6.044684 4.871812 4.875956 14 C 5.936261 4.832225 6.852171 6.128868 5.020715 15 H 6.852129 5.794067 7.808265 6.946437 6.044001 16 H 6.128594 4.917237 6.946238 6.495633 4.870662 6 7 8 9 10 6 C 0.000000 7 H 1.084765 0.000000 8 H 1.085566 1.752631 0.000000 9 C 1.552866 2.169690 2.156595 0.000000 10 H 2.169690 3.058945 2.496070 1.084764 0.000000 11 H 2.156624 2.496140 3.040956 1.085554 1.752644 12 C 2.528627 2.751750 2.741238 1.508886 2.138045 13 H 2.873812 2.668600 3.185975 2.199073 3.073427 14 C 3.542096 3.918672 3.440500 2.505249 2.634242 15 H 4.419566 4.629585 4.250769 3.486369 3.704947 16 H 3.828981 4.448352 3.624247 2.763484 2.445938 11 12 13 14 15 11 H 0.000000 12 C 2.138729 0.000000 13 H 2.522341 1.076929 0.000000 14 C 3.225430 1.316149 2.072580 0.000000 15 H 4.127465 2.091911 2.416174 1.073376 0.000000 16 H 3.546890 2.092545 3.042223 1.074656 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956581 0.218834 -0.146053 2 6 0 -1.870185 -0.454033 0.168962 3 1 0 -3.873232 -0.274898 -0.407047 4 1 0 -2.975549 1.293295 -0.153191 5 1 0 -1.889971 -1.530782 0.165090 6 6 0 -0.543871 0.170095 0.526951 7 1 0 -0.649375 1.247147 0.601397 8 1 0 -0.210135 -0.196607 1.492665 9 6 0 0.544069 -0.170127 -0.527576 10 1 0 0.649632 -1.247177 -0.601964 11 1 0 0.210380 0.196544 -1.493304 12 6 0 1.870315 0.454040 -0.169494 13 1 0 1.890452 1.530777 -0.166887 14 6 0 2.956262 -0.218804 0.147126 15 1 0 3.872857 0.274937 0.408295 16 1 0 2.974887 -1.293266 0.155450 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9071297 1.3637871 1.3465544 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52797 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28204 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43785 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94067 0.98692 0.99997 1.01561 1.01845 Alpha virt. eigenvalues -- 1.09461 1.10509 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21500 1.27302 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36847 1.39495 1.39600 1.42242 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66278 1.72138 Alpha virt. eigenvalues -- 1.76260 1.81095 1.98569 2.16358 2.22780 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195529 0.544596 0.396009 0.399800 -0.040981 -0.080071 2 C 0.544596 5.268797 -0.051142 -0.054802 0.398234 0.273823 3 H 0.396009 -0.051142 0.466153 -0.021669 -0.002115 0.002628 4 H 0.399800 -0.054802 -0.021669 0.469530 0.002310 -0.001949 5 H -0.040981 0.398234 -0.002115 0.002310 0.459322 -0.040155 6 C -0.080071 0.273823 0.002628 -0.001949 -0.040155 5.462911 7 H 0.001786 -0.049635 0.000055 0.002263 0.002211 0.391650 8 H 0.000945 -0.045519 -0.000059 0.000058 -0.000549 0.382648 9 C 0.000765 -0.082142 -0.000070 0.000056 -0.000141 0.234606 10 H 0.000182 -0.000106 0.000000 0.000003 0.001405 -0.043498 11 H 0.000914 0.000961 -0.000010 0.000061 0.000209 -0.049117 12 C -0.000055 0.004458 0.000001 -0.000001 -0.000032 -0.082175 13 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000137 14 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000761 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001786 0.000945 0.000765 0.000182 0.000914 -0.000055 2 C -0.049635 -0.045519 -0.082142 -0.000106 0.000961 0.004458 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 H 0.002263 0.000058 0.000056 0.000003 0.000061 -0.000001 5 H 0.002211 -0.000549 -0.000141 0.001405 0.000209 -0.000032 6 C 0.391650 0.382648 0.234606 -0.043498 -0.049117 -0.082175 7 H 0.499278 -0.022577 -0.043496 0.002813 -0.001045 -0.000105 8 H -0.022577 0.500988 -0.049127 -0.001046 0.003367 0.000960 9 C -0.043496 -0.049127 5.462919 0.391654 0.382654 0.273843 10 H 0.002813 -0.001046 0.391654 0.499281 -0.022578 -0.049637 11 H -0.001045 0.003367 0.382654 -0.022578 0.500979 -0.045511 12 C -0.000105 0.000960 0.273843 -0.049637 -0.045511 5.268838 13 H 0.001402 0.000209 -0.040150 0.002211 -0.000554 0.398239 14 C 0.000182 0.000919 -0.080097 0.001784 0.000952 0.544571 15 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051139 16 H 0.000003 0.000062 -0.001950 0.002263 0.000058 -0.054806 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 C -0.000032 -0.000055 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000761 -0.000070 0.000056 7 H 0.001402 0.000182 0.000000 0.000003 8 H 0.000209 0.000919 -0.000010 0.000062 9 C -0.040150 -0.080097 0.002628 -0.001950 10 H 0.002211 0.001784 0.000055 0.002263 11 H -0.000554 0.000952 -0.000059 0.000058 12 C 0.398239 0.544571 -0.051139 -0.054806 13 H 0.459306 -0.040982 -0.002115 0.002310 14 C -0.040982 5.195556 0.396010 0.399802 15 H -0.002115 0.396010 0.466146 -0.021668 16 H 0.002310 0.399802 -0.021668 0.469534 Mulliken atomic charges: 1 1 C -0.419421 2 C -0.207434 3 H 0.210219 4 H 0.204342 5 H 0.220282 6 C -0.451911 7 H 0.215215 8 H 0.228733 9 C -0.451954 10 H 0.215213 11 H 0.228717 12 C -0.207450 13 H 0.220292 14 C -0.419403 15 H 0.210222 16 H 0.204338 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004860 2 C 0.012848 6 C -0.007963 9 C -0.008023 12 C 0.012843 14 C -0.004843 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.3066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1951 ZZ= -42.0923 XY= -0.0372 XZ= 1.6273 YZ= -0.2404 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8672 ZZ= -3.0300 XY= -0.0372 XZ= 1.6273 YZ= -0.2404 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0100 YYY= 0.0004 ZZZ= -0.0023 XYY= 0.0004 XXY= 0.0054 XXZ= 0.0101 XZZ= 0.0044 YZZ= 0.0003 YYZ= -0.0009 XYZ= -0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1994 YYYY= -93.2279 ZZZZ= -87.8053 XXXY= 3.9137 XXXZ= 36.2259 YYYX= -1.7146 YYYZ= -0.1341 ZZZX= 1.0230 ZZZY= -1.3284 XXYY= -183.2135 XXZZ= -217.9049 YYZZ= -33.4082 XXYZ= 1.2229 YYXZ= 0.6198 ZZXY= -0.2030 N-N= 2.130929708703D+02 E-N=-9.643608381825D+02 KE= 2.312828343239D+02 1|1|UNPC-CHWS-LAP86|FOpt|RHF|3-21G|C6H10|MF2310|04-Mar-2013|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,3.0530671044,-0. 0874795912,0.3028261304|C,1.9734153886,-0.1590439347,-0.4464881251|H,3 .9620767782,-0.5924607601,0.0366794564|H,3.0739476276,0.4824705052,1.2 136492346|H,1.9910018414,-0.74035275,-1.3528904902|C,0.6575002257,0.50 66253994,-0.1270325635|H,0.7668966979,1.1449126362,0.7432181329|H,0.34 68384524,1.1319011074,-0.9582805708|C,-0.4566394032,-0.5418857529,0.13 88798776|H,-0.5660936141,-1.1801210119,-0.7314008648|H,-0.1460249057,- 1.1671883344,0.9701092269|C,-1.7724844232,0.1238823894,0.458319059|H,- 1.7904532497,0.7041254109,1.3653860715|C,-2.8516477912,0.053675028,-0. 2918314906|H,-3.7605969205,0.5588065188,-0.0257699605|H,-2.8721563187, -0.5152823002,-1.2032874936||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.6925353|RMSD=4.876e-009|RMSF=6.658e-006|Dipole=-0.000028,-0.0000006, 0.000044|Quadrupole=0.0603769,-1.1079652,1.0475883,-1.0545661,0.702712 4,1.8822846|PG=C01 [X(C6H10)]||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:38:18 2013.