Entering Link 1 = C:\G09W\l1.exe PID= 3248. 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. 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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 29-Nov-2012 ****************************************** %mem=250MB %chk=C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\Hexadiene Anti 2\Hex .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 2.36984 0.3421 1.33868 H 2.3574 -0.7267 1.44987 H 3.2879 0.8363 1.59378 C 1.31874 1.00746 0.90889 H 1.36978 2.07861 0.80959 C -0.00767 0.3842 0.54977 H -0.76731 0.69396 1.26084 H -0.3203 0.71916 -0.43349 C 0.07324 -1.16612 0.5654 H 0.83284 -1.47595 -0.14566 H 0.38581 -1.50109 1.54867 C -1.25331 -1.78915 0.20629 H -1.24804 -2.86054 0.09721 C -2.36876 -1.11942 0.00762 H -2.41344 -0.0504 0.108 H -3.28483 -1.61085 -0.25971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0857 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3092 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8259 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8646 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6746 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8158 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5021 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9588 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9701 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3622 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6935 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3485 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.42 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3527 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4207 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3521 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6954 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9624 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9703 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5036 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8127 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6762 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8253 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8654 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3088 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.942 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0996 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1883 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1467 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 112.4173 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -129.1585 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -7.6927 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -66.58 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 51.8442 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 173.31 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.9449 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.2181 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9978 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9988 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8382 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9415 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8407 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9963 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2166 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 173.9398 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -5.0542 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 53.8288 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -125.1652 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -64.6 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 116.406 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1059 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1427 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9391 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1877 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 2.369835 0.342101 1.338679 2 1 0 2.357404 -0.726704 1.449871 3 1 0 3.287902 0.836301 1.593776 4 6 0 1.318737 1.007459 0.908895 5 1 0 1.369778 2.078605 0.809592 6 6 0 -0.007669 0.384201 0.549768 7 1 0 -0.767312 0.693964 1.260841 8 1 0 -0.320296 0.719157 -0.433493 9 6 0 0.073244 -1.166120 0.565398 10 1 0 0.832844 -1.475955 -0.145660 11 1 0 0.385806 -1.501092 1.548673 12 6 0 -1.253313 -1.789152 0.206287 13 1 0 -1.248041 -2.860543 0.097210 14 6 0 -2.368756 -1.119421 0.007619 15 1 0 -2.413436 -0.050403 0.107998 16 1 0 -3.284827 -1.610846 -0.259710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073384 1.824698 0.000000 4 C 1.316139 2.092559 2.091881 0.000000 5 H 2.072557 3.042224 2.416084 1.076950 0.000000 6 C 2.505330 2.763669 3.486421 1.508899 2.199063 7 H 3.157778 3.437715 4.071347 2.138632 2.586119 8 H 3.243389 3.578778 4.140366 2.138119 2.499942 9 C 2.854300 2.488527 3.924446 2.528575 3.502696 10 H 2.805518 2.330532 3.794664 2.741445 3.719638 11 H 2.716216 2.120527 3.726607 2.751818 3.785324 12 C 4.353362 3.963909 5.425934 3.863953 4.712126 13 H 4.988708 4.402521 6.039962 4.712602 5.635216 14 C 5.134395 4.956904 6.191810 4.351267 4.984694 15 H 4.954626 5.001891 5.958106 3.961013 4.397456 16 H 6.192258 5.961472 7.254289 5.423464 6.034966 6 7 8 9 10 6 C 0.000000 7 H 1.085650 0.000000 8 H 1.084774 1.752492 0.000000 9 C 1.552510 2.156407 2.169546 0.000000 10 H 2.156447 3.040937 2.496217 1.085631 0.000000 11 H 2.169554 2.496158 3.058933 1.084772 1.752495 12 C 2.528452 2.741195 2.751627 1.508935 2.138694 13 H 3.503098 3.770897 3.735855 2.199105 2.511206 14 C 2.851234 2.724620 2.787676 2.505327 3.225035 15 H 2.484302 2.143094 2.294923 2.763624 3.554557 16 H 3.921127 3.736591 3.774594 3.486435 4.121459 11 12 13 14 15 11 H 0.000000 12 C 2.138151 0.000000 13 H 2.573773 1.076943 0.000000 14 C 3.179329 1.316138 2.072567 0.000000 15 H 3.466381 2.092556 3.042228 1.074649 0.000000 16 H 4.093390 2.091888 2.416119 1.073383 1.824696 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 2.522991 0.477144 -0.080502 2 1 0 2.049202 1.435672 -0.188258 3 1 0 3.596371 0.474484 -0.079144 4 6 0 1.825273 -0.631473 0.047477 5 1 0 2.336030 -1.573574 0.154218 6 6 0 0.318312 -0.707106 0.036208 7 1 0 -0.019965 -1.227509 -0.854514 8 1 0 -0.031015 -1.266448 0.897510 9 6 0 -0.319064 0.708494 0.046887 10 1 0 0.019148 1.228942 0.937584 11 1 0 0.030204 1.267823 -0.814445 12 6 0 -1.826046 0.632595 0.035562 13 1 0 -2.338550 1.573467 0.144665 14 6 0 -2.521563 -0.479137 -0.076374 15 1 0 -2.045961 -1.436357 -0.187751 16 1 0 -3.594889 -0.479605 -0.065422 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8861841 1.7787597 1.5616418 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 219.3960005853 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. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.685813002 A.U. after 11 cycles Convg = 0.5466D-08 -V/T = 2.0016 ********************************************************************** 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 -- -11.17276 -11.17269 -11.16761 -11.16739 -11.15548 Alpha occ. eigenvalues -- -11.15544 -1.10466 -1.05085 -0.96475 -0.88860 Alpha occ. eigenvalues -- -0.76768 -0.72276 -0.66622 -0.63308 -0.62426 Alpha occ. eigenvalues -- -0.57717 -0.57228 -0.51457 -0.49387 -0.49193 Alpha occ. eigenvalues -- -0.45293 -0.36956 -0.35591 Alpha virt. eigenvalues -- 0.19021 0.19715 0.28381 0.28614 0.31378 Alpha virt. eigenvalues -- 0.31818 0.33591 0.35600 0.36892 0.38626 Alpha virt. eigenvalues -- 0.38793 0.40000 0.40810 0.52660 0.54000 Alpha virt. eigenvalues -- 0.58981 0.62737 0.89236 0.91445 0.92890 Alpha virt. eigenvalues -- 0.95240 0.99642 1.00125 1.06502 1.07556 Alpha virt. eigenvalues -- 1.09246 1.09906 1.11653 1.12101 1.13087 Alpha virt. eigenvalues -- 1.19758 1.24875 1.28598 1.32220 1.34134 Alpha virt. eigenvalues -- 1.36461 1.39555 1.39929 1.43322 1.46286 Alpha virt. eigenvalues -- 1.48059 1.53066 1.57121 1.62399 1.68334 Alpha virt. eigenvalues -- 1.74087 1.76272 2.01809 2.02883 2.21122 Alpha virt. eigenvalues -- 2.72145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219941 0.401513 0.396688 0.545162 -0.042476 -0.076605 2 H 0.401513 0.466977 -0.021845 -0.053768 0.002159 -0.002989 3 H 0.396688 -0.021845 0.462329 -0.049319 -0.002424 0.002622 4 C 0.545162 -0.053768 -0.049319 5.242554 0.403800 0.275684 5 H -0.042476 0.002159 -0.002424 0.403800 0.457715 -0.040274 6 C -0.076605 -0.002989 0.002622 0.275684 -0.040274 5.446558 7 H 0.000458 0.000088 -0.000054 -0.045710 -0.000272 0.383473 8 H 0.001536 0.000051 -0.000045 -0.045255 -0.001080 0.385167 9 C -0.012181 -0.000409 0.000140 -0.075821 0.002488 0.259959 10 H 0.000721 -0.000196 -0.000023 0.000135 -0.000011 -0.044326 11 H -0.000761 0.000328 0.000003 0.000001 -0.000010 -0.041874 12 C 0.000176 0.000124 -0.000001 0.003896 -0.000043 -0.075750 13 H 0.000004 0.000005 0.000000 -0.000043 0.000000 0.002495 14 C -0.000020 -0.000004 0.000000 0.000182 0.000004 -0.012358 15 H -0.000005 0.000000 0.000000 0.000127 0.000005 -0.000415 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000140 7 8 9 10 11 12 1 C 0.000458 0.001536 -0.012181 0.000721 -0.000761 0.000176 2 H 0.000088 0.000051 -0.000409 -0.000196 0.000328 0.000124 3 H -0.000054 -0.000045 0.000140 -0.000023 0.000003 -0.000001 4 C -0.045710 -0.045255 -0.075821 0.000135 0.000001 0.003896 5 H -0.000272 -0.001080 0.002488 -0.000011 -0.000010 -0.000043 6 C 0.383473 0.385167 0.259959 -0.044326 -0.041874 -0.075750 7 H 0.505894 -0.028932 -0.044398 0.003361 -0.002921 0.000214 8 H -0.028932 0.502171 -0.041761 -0.002806 0.003120 -0.000005 9 C -0.044398 -0.041761 5.446278 0.384480 0.384097 0.275488 10 H 0.003361 -0.002806 0.384480 0.503948 -0.028876 -0.045057 11 H -0.002921 0.003120 0.384097 -0.028876 0.504199 -0.046076 12 C 0.000214 -0.000005 0.275488 -0.045057 -0.046076 5.242226 13 H -0.000012 -0.000011 -0.040287 -0.001026 -0.000335 0.403767 14 C -0.000650 0.000576 -0.076405 0.001288 0.000775 0.545302 15 H 0.000308 -0.000262 -0.003023 0.000057 0.000078 -0.053723 16 H -0.000002 -0.000019 0.002628 -0.000047 -0.000053 -0.049325 13 14 15 16 1 C 0.000004 -0.000020 -0.000005 0.000000 2 H 0.000005 -0.000004 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000043 0.000182 0.000127 -0.000001 5 H 0.000000 0.000004 0.000005 0.000000 6 C 0.002495 -0.012358 -0.000415 0.000140 7 H -0.000012 -0.000650 0.000308 -0.000002 8 H -0.000011 0.000576 -0.000262 -0.000019 9 C -0.040287 -0.076405 -0.003023 0.002628 10 H -0.001026 0.001288 0.000057 -0.000047 11 H -0.000335 0.000775 0.000078 -0.000053 12 C 0.403767 0.545302 -0.053723 -0.049325 13 H 0.457808 -0.042515 0.002158 -0.002425 14 C -0.042515 5.219986 0.401572 0.396686 15 H 0.002158 0.401572 0.466882 -0.021845 16 H -0.002425 0.396686 -0.021845 0.462291 Mulliken atomic charges: 1 1 C -0.434150 2 H 0.207967 3 H 0.211931 4 C -0.201623 5 H 0.220419 6 C -0.461508 7 H 0.229156 8 H 0.227556 9 C -0.461274 10 H 0.228379 11 H 0.228307 12 C -0.201214 13 H 0.220416 14 C -0.434417 15 H 0.208086 16 H 0.211971 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014252 4 C 0.018796 6 C -0.004796 9 C -0.004589 12 C 0.019202 14 C -0.014360 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 784.4479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.0010 Z= 0.0297 Tot= 0.0297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4601 YY= -36.0517 ZZ= -42.2573 XY= -0.2574 XZ= -0.0374 YZ= -0.0278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4629 YY= 2.8713 ZZ= -3.3342 XY= -0.2574 XZ= -0.0374 YZ= -0.0278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -0.0045 ZZZ= 0.4107 XYY= -0.0059 XXY= -0.0185 XXZ= 0.2117 XZZ= 0.0046 YZZ= -0.0025 YYZ= 0.0325 XYZ= -1.6348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -791.8317 YYYY= -169.2512 ZZZZ= -57.8186 XXXY= 1.0520 XXXZ= -0.6069 YYYX= -3.9079 YYYZ= -0.2469 ZZZX= -0.0644 ZZZY= 0.0857 XXYY= -161.3796 XXZZ= -174.4249 YYZZ= -38.3697 XXYZ= -0.0929 YYXZ= -0.0262 ZZXY= 0.1527 N-N= 2.193960005853D+02 E-N=-9.769883023664D+02 KE= 2.313095886927D+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 0.002965919 -0.000014127 0.000002107 2 1 0.003186573 0.003436821 0.000802855 3 1 -0.000332726 0.000327964 -0.000258921 4 6 -0.000196260 0.004419727 0.001901894 5 1 0.000609162 -0.000414099 0.000324837 6 6 0.008975303 -0.011798760 0.004206620 7 1 0.002160406 0.003126522 0.000092657 8 1 0.000887730 0.000082334 0.000326634 9 6 -0.008771259 0.011713940 -0.004827908 10 1 -0.001286733 -0.002094019 0.000319875 11 1 -0.001851798 -0.001180928 -0.000460079 12 6 0.000023808 -0.004068781 -0.001752319 13 1 -0.000786332 0.000352289 0.000486091 14 6 -0.002900214 -0.000154307 0.000003812 15 1 -0.002980776 -0.003347613 -0.001639122 16 1 0.000297198 -0.000386963 0.000470968 ------------------------------------------------------------------- Cartesian Forces: Max 0.011798760 RMS 0.003562718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021915805 RMS 0.005928026 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 0.00648 0.00648 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04203 Eigenvalues --- 0.04204 0.05448 0.05448 0.09094 0.09096 Eigenvalues --- 0.12676 0.12678 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21957 Eigenvalues --- 0.22000 0.22000 0.27439 0.31458 0.31461 Eigenvalues --- 0.35320 0.35322 0.35424 0.35424 0.36365 Eigenvalues --- 0.36366 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62903 0.62903 RFO step: Lambda=-1.09727475D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13664166 RMS(Int)= 0.00326257 Iteration 2 RMS(Cart)= 0.00472637 RMS(Int)= 0.00053620 Iteration 3 RMS(Cart)= 0.00000941 RMS(Int)= 0.00053617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 -0.00337 0.00000 -0.00893 -0.00893 2.02185 R2 2.02840 -0.00020 0.00000 -0.00051 -0.00051 2.02789 R3 2.48714 0.00293 0.00000 0.00458 0.00458 2.49172 R4 2.03514 -0.00041 0.00000 -0.00110 -0.00110 2.03404 R5 2.85141 0.00934 0.00000 0.02869 0.02869 2.88010 R6 2.05158 -0.00056 0.00000 -0.00153 -0.00153 2.05005 R7 2.04993 -0.00053 0.00000 -0.00144 -0.00144 2.04848 R8 2.93382 -0.00186 0.00000 -0.00651 -0.00651 2.92731 R9 2.05155 -0.00051 0.00000 -0.00141 -0.00141 2.05014 R10 2.04992 -0.00059 0.00000 -0.00160 -0.00160 2.04832 R11 2.85147 0.00930 0.00000 0.02856 0.02856 2.88003 R12 2.03513 -0.00040 0.00000 -0.00108 -0.00108 2.03405 R13 2.48714 0.00293 0.00000 0.00458 0.00458 2.49172 R14 2.03079 -0.00336 0.00000 -0.00890 -0.00890 2.02189 R15 2.02840 -0.00019 0.00000 -0.00051 -0.00051 2.02789 A1 2.02998 -0.00194 0.00000 -0.01135 -0.01135 2.01863 A2 2.12626 0.00487 0.00000 0.02846 0.02846 2.15473 A3 2.12694 -0.00293 0.00000 -0.01712 -0.01712 2.10982 A4 2.08872 -0.00823 0.00000 -0.03662 -0.03665 2.05207 A5 2.17845 0.01508 0.00000 0.06531 0.06529 2.24373 A6 2.01589 -0.00684 0.00000 -0.02849 -0.02852 1.98738 A7 1.91914 -0.00846 0.00000 -0.03830 -0.04019 1.87895 A8 1.91934 -0.00726 0.00000 -0.03622 -0.03656 1.88278 A9 1.94364 0.02187 0.00000 0.10183 0.10163 2.04527 A10 1.87961 0.00280 0.00000 -0.01168 -0.01279 1.86681 A11 1.89104 -0.00318 0.00000 0.00511 0.00515 1.89619 A12 1.90974 -0.00633 0.00000 -0.02392 -0.02325 1.88649 A13 1.89111 -0.00391 0.00000 -0.00182 -0.00160 1.88951 A14 1.90975 -0.00558 0.00000 -0.01660 -0.01611 1.89364 A15 1.94346 0.02192 0.00000 0.10212 0.10195 2.04541 A16 1.87964 0.00279 0.00000 -0.01194 -0.01311 1.86653 A17 1.91921 -0.00817 0.00000 -0.03831 -0.03979 1.87942 A18 1.91934 -0.00762 0.00000 -0.03669 -0.03742 1.88193 A19 2.01592 -0.00685 0.00000 -0.02854 -0.02859 1.98733 A20 2.17839 0.01508 0.00000 0.06534 0.06528 2.24367 A21 2.08874 -0.00822 0.00000 -0.03651 -0.03656 2.05218 A22 2.12625 0.00486 0.00000 0.02843 0.02843 2.15468 A23 2.12695 -0.00293 0.00000 -0.01713 -0.01713 2.10983 A24 2.02997 -0.00193 0.00000 -0.01129 -0.01130 2.01868 D1 -3.14058 0.00012 0.00000 0.00481 0.00478 -3.13580 D2 0.01919 -0.00027 0.00000 -0.00833 -0.00830 0.01089 D3 -0.00329 0.00011 0.00000 0.00457 0.00454 0.00126 D4 -3.12670 -0.00028 0.00000 -0.00856 -0.00853 -3.13523 D5 1.96205 0.00401 0.00000 0.05706 0.05605 2.01810 D6 -2.25424 -0.00215 0.00000 -0.00269 -0.00184 -2.25608 D7 -0.13426 -0.00053 0.00000 0.01019 0.01039 -0.12387 D8 -1.16204 0.00365 0.00000 0.04454 0.04350 -1.11854 D9 0.90485 -0.00250 0.00000 -0.01521 -0.01439 0.89046 D10 3.02483 -0.00089 0.00000 -0.00233 -0.00216 3.02267 D11 -1.02878 0.00140 0.00000 0.04855 0.04946 -0.97932 D12 1.01610 -0.00056 0.00000 0.02405 0.02431 1.04041 D13 3.14155 0.00047 0.00000 0.03371 0.03394 -3.10769 D14 3.14157 0.00038 0.00000 0.02933 0.02920 -3.11241 D15 -1.09673 -0.00158 0.00000 0.00483 0.00405 -1.09268 D16 1.02872 -0.00056 0.00000 0.01448 0.01368 1.04240 D17 1.09678 0.00234 0.00000 0.05365 0.05420 1.15097 D18 -3.14153 0.00038 0.00000 0.02914 0.02904 -3.11248 D19 -1.01607 0.00140 0.00000 0.03880 0.03867 -0.97740 D20 3.03582 0.00101 0.00000 0.02839 0.02831 3.06413 D21 -0.08821 0.00047 0.00000 0.00942 0.00928 -0.07894 D22 0.93949 -0.00285 0.00000 -0.00998 -0.00895 0.93054 D23 -2.18455 -0.00339 0.00000 -0.02895 -0.02798 -2.21253 D24 -1.12748 0.00336 0.00000 0.05039 0.04954 -1.07794 D25 2.03167 0.00282 0.00000 0.03142 0.03051 2.06218 D26 -0.01930 0.00077 0.00000 0.02115 0.02111 0.00181 D27 3.12663 0.00065 0.00000 0.01836 0.01832 -3.13823 D28 3.14053 0.00019 0.00000 0.00132 0.00136 -3.14130 D29 0.00328 0.00007 0.00000 -0.00148 -0.00144 0.00184 Item Value Threshold Converged? Maximum Force 0.021916 0.000450 NO RMS Force 0.005928 0.000300 NO Maximum Displacement 0.454574 0.001800 NO RMS Displacement 0.135592 0.001200 NO Predicted change in Energy=-5.831250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.514375 0.407158 1.349154 2 1 0 2.597954 -0.651848 1.476618 3 1 0 3.400403 0.972589 1.565513 4 6 0 1.410034 1.006262 0.949014 5 1 0 1.433054 2.077597 0.847640 6 6 0 0.062617 0.383000 0.604280 7 1 0 -0.662490 0.747960 1.323932 8 1 0 -0.239029 0.758592 -0.366812 9 6 0 -0.012708 -1.163765 0.566305 10 1 0 0.734856 -1.523455 -0.132802 11 1 0 0.259251 -1.545407 1.543687 12 6 0 -1.348106 -1.786699 0.177218 13 1 0 -1.320557 -2.859534 0.094491 14 6 0 -2.497121 -1.185321 -0.060919 15 1 0 -2.630464 -0.125141 -0.006072 16 1 0 -3.370168 -1.750436 -0.325505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069919 0.000000 3 H 1.073112 1.814007 0.000000 4 C 1.318561 2.106857 2.083932 0.000000 5 H 2.052105 3.033558 2.367878 1.076367 0.000000 6 C 2.562526 2.873990 3.523124 1.524084 2.192939 7 H 3.195192 3.551517 4.076263 2.121942 2.527072 8 H 3.263323 3.665522 4.126154 2.124182 2.451638 9 C 3.076816 2.811812 4.148705 2.622914 3.560309 10 H 3.014987 2.611717 4.027363 2.832959 3.796883 11 H 2.989304 2.504492 4.025868 2.861635 3.871492 12 C 4.594039 4.306706 5.664748 4.000454 4.808024 13 H 5.191547 4.705198 6.255920 4.809440 5.703058 14 C 5.444207 5.348683 6.487114 4.592261 5.188294 15 H 5.346901 5.460050 6.328211 4.303242 4.700325 16 H 6.487490 6.330325 7.538663 5.663401 6.253082 6 7 8 9 10 6 C 0.000000 7 H 1.084838 0.000000 8 H 1.084011 1.742999 0.000000 9 C 1.549064 2.156597 2.148810 0.000000 10 H 2.151690 3.038746 2.492179 1.084887 0.000000 11 H 2.154044 2.481418 3.034255 1.083923 1.742784 12 C 2.622997 2.865226 2.829227 1.524048 2.122296 13 H 3.561893 3.867634 3.804384 2.192878 2.462010 14 C 3.074798 3.003541 2.995221 2.562457 3.250413 15 H 2.807743 2.530640 2.574894 2.873849 3.646468 16 H 4.147295 4.036600 4.012599 3.523073 4.115808 11 12 13 14 15 11 H 0.000000 12 C 2.123453 0.000000 13 H 2.514536 1.076373 0.000000 14 C 3.209674 1.318560 2.052180 0.000000 15 H 3.573425 2.106849 3.033624 1.069940 0.000000 16 H 4.087615 2.083934 2.367994 1.073112 1.814051 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 2.682077 0.467441 -0.049243 2 1 0 2.305244 1.463559 -0.151573 3 1 0 3.750810 0.375892 -0.017632 4 6 0 1.908696 -0.596792 0.039602 5 1 0 2.388914 -1.554251 0.145566 6 6 0 0.386740 -0.670445 0.007128 7 1 0 0.103064 -1.225712 -0.880611 8 1 0 0.063534 -1.253799 0.861713 9 6 0 -0.387185 0.671369 0.020306 10 1 0 -0.076889 1.234207 0.894325 11 1 0 -0.090686 1.247920 -0.848350 12 6 0 -1.909375 0.597333 0.033784 13 1 0 -2.391273 1.556049 0.118734 14 6 0 -2.680998 -0.468935 -0.045415 15 1 0 -2.302373 -1.465884 -0.132058 16 1 0 -3.750076 -0.377804 -0.027084 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6105303 1.5918958 1.4254642 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 214.8882287012 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) = -231.687381483 A.U. after 11 cycles Convg = 0.3834D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003638647 0.000295347 -0.001778790 2 1 -0.001263082 -0.002754196 0.000026420 3 1 0.000123529 0.000381813 0.000064864 4 6 0.000581259 -0.005538376 0.000020924 5 1 -0.002366397 0.000455331 -0.000227947 6 6 -0.004355520 -0.003729649 -0.001618400 7 1 -0.001711499 0.001434524 0.000319628 8 1 -0.000947517 0.001878688 -0.001117975 9 6 0.004570434 0.003653129 0.000705292 10 1 0.001386814 -0.001215881 -0.000104222 11 1 0.001114140 -0.002083128 0.001523930 12 6 -0.000606411 0.005634860 0.000104017 13 1 0.002227089 -0.000431623 0.000817823 14 6 0.003870136 -0.000361242 0.000936908 15 1 0.001134252 0.002749721 0.000429874 16 1 -0.000118577 -0.000369318 -0.000102348 ------------------------------------------------------------------- Cartesian Forces: Max 0.005634860 RMS 0.002131839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013877721 RMS 0.003885771 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= -1.57D-03 DEPred=-5.83D-03 R= 2.69D-01 Trust test= 2.69D-01 RLast= 2.59D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00647 0.00648 0.01706 0.01708 Eigenvalues --- 0.03197 0.03198 0.03198 0.03199 0.03612 Eigenvalues --- 0.03621 0.05286 0.05368 0.09808 0.10052 Eigenvalues --- 0.13281 0.13284 0.15854 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16151 0.21880 0.22000 Eigenvalues --- 0.22053 0.25899 0.29207 0.31460 0.35047 Eigenvalues --- 0.35322 0.35365 0.35424 0.36293 0.36366 Eigenvalues --- 0.36392 0.36649 0.36804 0.36806 0.41801 Eigenvalues --- 0.62903 0.63509 RFO step: Lambda=-9.17823059D-04 EMin= 2.32621688D-03 Quartic linear search produced a step of -0.43311. Iteration 1 RMS(Cart)= 0.13184933 RMS(Int)= 0.00346027 Iteration 2 RMS(Cart)= 0.00794171 RMS(Int)= 0.00020874 Iteration 3 RMS(Cart)= 0.00001556 RMS(Int)= 0.00020841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02185 0.00263 0.00387 0.00012 0.00399 2.02584 R2 2.02789 0.00032 0.00022 0.00026 0.00048 2.02837 R3 2.49172 -0.00357 -0.00198 -0.00111 -0.00310 2.48862 R4 2.03404 0.00042 0.00048 0.00017 0.00065 2.03469 R5 2.88010 -0.00916 -0.01243 -0.00403 -0.01646 2.86364 R6 2.05005 0.00184 0.00066 0.00228 0.00294 2.05299 R7 2.04848 0.00192 0.00062 0.00243 0.00306 2.05154 R8 2.92731 -0.00833 0.00282 -0.01999 -0.01717 2.91014 R9 2.05014 0.00143 0.00061 0.00167 0.00228 2.05242 R10 2.04832 0.00239 0.00069 0.00311 0.00381 2.05213 R11 2.88003 -0.00921 -0.01237 -0.00418 -0.01655 2.86348 R12 2.03405 0.00042 0.00047 0.00019 0.00065 2.03470 R13 2.49172 -0.00357 -0.00198 -0.00111 -0.00309 2.48863 R14 2.02189 0.00261 0.00385 0.00010 0.00395 2.02585 R15 2.02789 0.00032 0.00022 0.00026 0.00048 2.02837 A1 2.01863 0.00118 0.00491 -0.00021 0.00471 2.02334 A2 2.15473 -0.00185 -0.01233 0.00442 -0.00791 2.14682 A3 2.10982 0.00067 0.00741 -0.00420 0.00321 2.11303 A4 2.05207 0.00585 0.01587 0.00229 0.01815 2.07022 A5 2.24373 -0.00697 -0.02828 0.00898 -0.01930 2.22443 A6 1.98738 0.00112 0.01235 -0.01130 0.00104 1.98842 A7 1.87895 0.00430 0.01741 -0.00947 0.00857 1.88752 A8 1.88278 0.00373 0.01583 -0.00585 0.01022 1.89301 A9 2.04527 -0.01388 -0.04402 0.00251 -0.04147 2.00380 A10 1.86681 -0.00245 0.00554 0.00084 0.00671 1.87353 A11 1.89619 0.00400 -0.00223 0.00673 0.00431 1.90050 A12 1.88649 0.00496 0.01007 0.00506 0.01485 1.90134 A13 1.88951 0.00429 0.00069 0.00812 0.00867 1.89818 A14 1.89364 0.00464 0.00698 0.00361 0.01027 1.90391 A15 2.04541 -0.01388 -0.04416 0.00258 -0.04153 2.00388 A16 1.86653 -0.00244 0.00568 0.00092 0.00694 1.87347 A17 1.87942 0.00430 0.01723 -0.00638 0.01146 1.89088 A18 1.88193 0.00375 0.01621 -0.00903 0.00745 1.88937 A19 1.98733 0.00105 0.01238 -0.01151 0.00087 1.98819 A20 2.24367 -0.00690 -0.02827 0.00916 -0.01912 2.22455 A21 2.05218 0.00585 0.01583 0.00235 0.01818 2.07036 A22 2.15468 -0.00185 -0.01231 0.00440 -0.00792 2.14677 A23 2.10983 0.00068 0.00742 -0.00419 0.00323 2.11305 A24 2.01868 0.00117 0.00489 -0.00020 0.00469 2.02337 D1 -3.13580 -0.00015 -0.00207 -0.00550 -0.00760 3.13979 D2 0.01089 -0.00009 0.00359 0.00134 0.00496 0.01585 D3 0.00126 0.00002 -0.00197 -0.00250 -0.00449 -0.00324 D4 -3.13523 0.00008 0.00370 0.00434 0.00806 -3.12718 D5 2.01810 -0.00050 -0.02428 -0.00672 -0.03056 1.98754 D6 -2.25608 0.00069 0.00080 -0.01346 -0.01298 -2.26906 D7 -0.12387 0.00051 -0.00450 -0.00972 -0.01429 -0.13816 D8 -1.11854 -0.00046 -0.01884 -0.00011 -0.01856 -1.13710 D9 0.89046 0.00073 0.00623 -0.00686 -0.00097 0.88949 D10 3.02267 0.00056 0.00093 -0.00312 -0.00228 3.02039 D11 -0.97932 -0.00093 -0.02142 -0.15236 -0.17412 -1.15344 D12 1.04041 0.00092 -0.01053 -0.14507 -0.15561 0.88479 D13 -3.10769 -0.00028 -0.01470 -0.15230 -0.16704 3.00845 D14 -3.11241 0.00008 -0.01265 -0.14703 -0.15966 3.01111 D15 -1.09268 0.00192 -0.00175 -0.13974 -0.14115 -1.23383 D16 1.04240 0.00073 -0.00592 -0.14697 -0.15257 0.88983 D17 1.15097 -0.00177 -0.02347 -0.15425 -0.17803 0.97294 D18 -3.11248 0.00008 -0.01258 -0.14696 -0.15952 3.01118 D19 -0.97740 -0.00112 -0.01675 -0.15419 -0.17095 -1.14835 D20 3.06413 0.00020 -0.01226 -0.01193 -0.02416 3.03997 D21 -0.07894 0.00016 -0.00402 -0.00538 -0.00940 -0.08833 D22 0.93054 0.00077 0.00388 -0.01934 -0.01582 0.91471 D23 -2.21253 0.00073 0.01212 -0.01279 -0.00107 -2.21359 D24 -1.07794 -0.00044 -0.02146 -0.01265 -0.03372 -1.11166 D25 2.06218 -0.00048 -0.01322 -0.00610 -0.01896 2.04322 D26 0.00181 0.00009 -0.00914 -0.00234 -0.01151 -0.00970 D27 -3.13823 -0.00001 -0.00794 -0.00408 -0.01204 3.13291 D28 -3.14130 0.00005 -0.00059 0.00441 0.00384 -3.13745 D29 0.00184 -0.00006 0.00062 0.00267 0.00332 0.00516 Item Value Threshold Converged? Maximum Force 0.013878 0.000450 NO RMS Force 0.003886 0.000300 NO Maximum Displacement 0.361765 0.001800 NO RMS Displacement 0.132952 0.001200 NO Predicted change in Energy=-7.231418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.418701 0.377932 1.437488 2 1 0 2.457953 -0.684520 1.574983 3 1 0 3.294319 0.922437 1.735693 4 6 0 1.371556 0.997878 0.934060 5 1 0 1.407760 2.068804 0.828632 6 6 0 0.062921 0.379938 0.484634 7 1 0 -0.722795 0.732413 1.146951 8 1 0 -0.165542 0.745399 -0.511776 9 6 0 0.047490 -1.159873 0.467963 10 1 0 0.741214 -1.507885 -0.291796 11 1 0 0.403819 -1.528935 1.425087 12 6 0 -1.308261 -1.779323 0.195352 13 1 0 -1.285227 -2.850492 0.088634 14 6 0 -2.461949 -1.157263 0.067544 15 1 0 -2.564920 -0.093892 0.156362 16 1 0 -3.365138 -1.701066 -0.134067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072031 0.000000 3 H 1.073367 1.818693 0.000000 4 C 1.316923 2.102737 2.084544 0.000000 5 H 2.061979 3.039858 2.386634 1.076712 0.000000 6 C 2.541188 2.838681 3.507333 1.515374 2.186137 7 H 3.174754 3.508285 4.064471 2.121816 2.535061 8 H 3.257756 3.644442 4.129539 2.125290 2.454256 9 C 2.987886 2.694770 4.060178 2.574158 3.522041 10 H 3.059525 2.666456 4.066389 2.859878 3.806881 11 H 2.774174 2.225977 3.802721 2.749983 3.782510 12 C 4.481841 4.157685 5.554809 3.929372 4.752463 13 H 5.095214 4.572971 6.157924 4.752178 5.656788 14 C 5.296633 5.167330 6.343697 4.482327 5.095235 15 H 5.167241 5.252673 6.152876 4.158440 4.572897 16 H 6.343880 6.153260 7.397779 5.555310 6.157863 6 7 8 9 10 6 C 0.000000 7 H 1.086394 0.000000 8 H 1.085629 1.749879 0.000000 9 C 1.539979 2.152931 2.152982 0.000000 10 H 2.150999 3.038461 2.438829 1.086093 0.000000 11 H 2.155101 2.541714 3.041086 1.085939 1.749847 12 C 2.574147 2.749024 2.860081 1.515288 2.123992 13 H 3.522783 3.778038 3.813741 2.185913 2.460444 14 C 2.985285 2.785795 3.037964 2.541187 3.242270 15 H 2.690321 2.248882 2.628275 2.838679 3.623637 16 H 4.057704 3.813765 4.045401 3.507330 4.113918 11 12 13 14 15 11 H 0.000000 12 C 2.122772 0.000000 13 H 2.526954 1.076718 0.000000 14 C 3.192756 1.316924 2.062073 0.000000 15 H 3.533047 2.102710 3.039909 1.072031 0.000000 16 H 4.082355 2.084558 2.386798 1.073368 1.818711 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 2.606392 0.470166 -0.161446 2 1 0 2.189356 1.450217 -0.283224 3 1 0 3.676609 0.405837 -0.212570 4 6 0 1.869977 -0.602677 0.041012 5 1 0 2.363263 -1.553257 0.152252 6 6 0 0.358764 -0.681361 0.121021 7 1 0 0.004528 -1.258329 -0.728613 8 1 0 0.090104 -1.229240 1.018930 9 6 0 -0.359482 0.680811 0.132979 10 1 0 -0.105476 1.201514 1.051646 11 1 0 0.007742 1.283128 -0.692626 12 6 0 -1.869342 0.604523 0.030019 13 1 0 -2.362866 1.555244 0.139040 14 6 0 -2.605988 -0.470793 -0.157960 15 1 0 -2.188847 -1.451813 -0.271294 16 1 0 -3.676341 -0.407317 -0.207286 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1429763 1.6696159 1.4905684 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 216.9261065915 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) = -231.688269161 A.U. after 12 cycles Convg = 0.3010D-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 -0.000436382 0.000201880 -0.001038191 2 1 0.000122616 -0.000243918 -0.000167745 3 1 0.000015697 0.000039637 -0.000001033 4 6 -0.000148468 0.000167473 0.000370372 5 1 0.000096061 0.000143862 0.000016859 6 6 0.000509364 -0.003418443 0.001063138 7 1 0.000497448 0.001465745 -0.000325989 8 1 -0.001408329 0.000506839 0.000257050 9 6 -0.000898669 0.003291503 0.000407398 10 1 0.001013508 -0.000799006 0.001145530 11 1 -0.000317735 -0.001212604 -0.000379245 12 6 0.000353751 0.000109364 -0.002033377 13 1 -0.000189444 -0.000213002 0.000593256 14 6 0.000791103 -0.000286621 0.000195334 15 1 0.000063877 0.000313810 -0.000396619 16 1 -0.000064397 -0.000066517 0.000293261 ------------------------------------------------------------------- Cartesian Forces: Max 0.003418443 RMS 0.000933420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001267367 RMS 0.000518690 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.88D-04 DEPred=-7.23D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 4.99D-01 DXNew= 5.0454D-01 1.4967D+00 Trust test= 1.23D+00 RLast= 4.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00648 0.00661 0.01714 0.01728 Eigenvalues --- 0.03197 0.03198 0.03198 0.03208 0.03852 Eigenvalues --- 0.03869 0.05324 0.05389 0.09354 0.09687 Eigenvalues --- 0.13042 0.13045 0.15944 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16156 0.21950 0.22006 Eigenvalues --- 0.22029 0.25540 0.28010 0.31459 0.34281 Eigenvalues --- 0.35321 0.35361 0.35421 0.35850 0.36365 Eigenvalues --- 0.36366 0.36649 0.36804 0.36806 0.37324 Eigenvalues --- 0.62903 0.63012 RFO step: Lambda=-9.99604755D-04 EMin= 3.35327285D-03 Quartic linear search produced a step of -0.26054. Iteration 1 RMS(Cart)= 0.12837720 RMS(Int)= 0.00333627 Iteration 2 RMS(Cart)= 0.00773776 RMS(Int)= 0.00001755 Iteration 3 RMS(Cart)= 0.00001089 RMS(Int)= 0.00001605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02584 0.00022 -0.00104 0.00215 0.00111 2.02695 R2 2.02837 0.00003 -0.00013 0.00030 0.00017 2.02854 R3 2.48862 -0.00070 0.00081 -0.00222 -0.00142 2.48721 R4 2.03469 0.00014 -0.00017 0.00055 0.00038 2.03507 R5 2.86364 -0.00042 0.00429 -0.00841 -0.00413 2.85952 R6 2.05299 -0.00008 -0.00077 0.00141 0.00064 2.05363 R7 2.05154 0.00023 -0.00080 0.00203 0.00123 2.05277 R8 2.91014 -0.00114 0.00447 -0.01251 -0.00804 2.90210 R9 2.05242 0.00010 -0.00059 0.00137 0.00078 2.05320 R10 2.05213 -0.00003 -0.00099 0.00199 0.00099 2.05312 R11 2.86348 -0.00055 0.00431 -0.00874 -0.00443 2.85905 R12 2.03470 0.00015 -0.00017 0.00056 0.00039 2.03510 R13 2.48863 -0.00072 0.00081 -0.00224 -0.00144 2.48719 R14 2.02585 0.00027 -0.00103 0.00221 0.00118 2.02702 R15 2.02837 0.00003 -0.00013 0.00030 0.00017 2.02854 A1 2.02334 0.00000 -0.00123 0.00170 0.00047 2.02381 A2 2.14682 0.00006 0.00206 -0.00189 0.00017 2.14699 A3 2.11303 -0.00006 -0.00084 0.00019 -0.00065 2.11238 A4 2.07022 0.00010 -0.00473 0.00791 0.00316 2.07337 A5 2.22443 -0.00038 0.00503 -0.00747 -0.00247 2.22196 A6 1.98842 0.00029 -0.00027 -0.00027 -0.00057 1.98785 A7 1.88752 -0.00020 -0.00223 0.00299 0.00080 1.88832 A8 1.89301 -0.00021 -0.00266 -0.00028 -0.00296 1.89004 A9 2.00380 -0.00021 0.01080 -0.01471 -0.00389 1.99991 A10 1.87353 -0.00075 -0.00175 -0.00765 -0.00937 1.86415 A11 1.90050 0.00093 -0.00112 0.01160 0.01051 1.91101 A12 1.90134 0.00038 -0.00387 0.00812 0.00424 1.90558 A13 1.89818 0.00079 -0.00226 0.01042 0.00817 1.90634 A14 1.90391 0.00072 -0.00268 0.00988 0.00722 1.91113 A15 2.00388 -0.00047 0.01082 -0.01552 -0.00468 1.99920 A16 1.87347 -0.00079 -0.00181 -0.00751 -0.00930 1.86416 A17 1.89088 -0.00025 -0.00299 0.00174 -0.00123 1.88965 A18 1.88937 -0.00004 -0.00194 0.00110 -0.00081 1.88856 A19 1.98819 0.00042 -0.00023 -0.00002 -0.00027 1.98792 A20 2.22455 -0.00063 0.00498 -0.00807 -0.00311 2.22145 A21 2.07036 0.00021 -0.00474 0.00821 0.00345 2.07381 A22 2.14677 -0.00001 0.00206 -0.00217 -0.00011 2.14666 A23 2.11305 -0.00002 -0.00084 0.00035 -0.00049 2.11256 A24 2.02337 0.00003 -0.00122 0.00182 0.00060 2.02397 D1 3.13979 0.00040 0.00198 0.00897 0.01097 -3.13243 D2 0.01585 -0.00001 -0.00129 -0.00419 -0.00550 0.01035 D3 -0.00324 0.00020 0.00117 0.00698 0.00817 0.00493 D4 -3.12718 -0.00021 -0.00210 -0.00618 -0.00830 -3.13548 D5 1.98754 0.00127 0.00796 0.05433 0.06229 2.04983 D6 -2.26906 0.00016 0.00338 0.04676 0.05012 -2.21894 D7 -0.13816 0.00035 0.00372 0.04702 0.05074 -0.08742 D8 -1.13710 0.00088 0.00483 0.04162 0.04647 -1.09063 D9 0.88949 -0.00023 0.00025 0.03404 0.03430 0.92379 D10 3.02039 -0.00004 0.00059 0.03431 0.03492 3.05531 D11 -1.15344 0.00091 0.04537 0.11137 0.15672 -0.99673 D12 0.88479 0.00080 0.04054 0.11370 0.15423 1.03902 D13 3.00845 0.00096 0.04352 0.11188 0.15538 -3.11935 D14 3.01111 0.00062 0.04160 0.10884 0.15044 -3.12163 D15 -1.23383 0.00051 0.03678 0.11117 0.14795 -1.08588 D16 0.88983 0.00067 0.03975 0.10935 0.14911 1.03893 D17 0.97294 0.00078 0.04639 0.10699 0.15338 1.12632 D18 3.01118 0.00067 0.04156 0.10932 0.15089 -3.12111 D19 -1.14835 0.00083 0.04454 0.10750 0.15205 -0.99630 D20 3.03997 0.00048 0.00629 0.04075 0.04704 3.08701 D21 -0.08833 0.00019 0.00245 0.02961 0.03208 -0.05625 D22 0.91471 -0.00003 0.00412 0.03647 0.04057 0.95528 D23 -2.21359 -0.00033 0.00028 0.02533 0.02561 -2.18798 D24 -1.11166 0.00106 0.00879 0.04382 0.05259 -1.05907 D25 2.04322 0.00076 0.00494 0.03268 0.03763 2.08085 D26 -0.00970 0.00052 0.00300 0.01373 0.01675 0.00705 D27 3.13291 0.00042 0.00314 0.01072 0.01388 -3.13639 D28 -3.13745 0.00021 -0.00100 0.00219 0.00117 -3.13628 D29 0.00516 0.00011 -0.00086 -0.00081 -0.00170 0.00346 Item Value Threshold Converged? Maximum Force 0.001267 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.346665 0.001800 NO RMS Displacement 0.128274 0.001200 NO Predicted change in Energy=-8.349565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.458589 0.373285 1.320108 2 1 0 2.522378 -0.693819 1.407998 3 1 0 3.353864 0.918176 1.552246 4 6 0 1.361541 0.997830 0.947625 5 1 0 1.375823 2.072121 0.873874 6 6 0 0.027044 0.377012 0.596267 7 1 0 -0.711718 0.735034 1.308335 8 1 0 -0.273750 0.745347 -0.380391 9 6 0 0.021151 -1.158616 0.580159 10 1 0 0.775003 -1.511978 -0.117935 11 1 0 0.301279 -1.532670 1.560984 12 6 0 -1.305556 -1.778077 0.199208 13 1 0 -1.283969 -2.853123 0.139378 14 6 0 -2.434973 -1.151122 -0.053046 15 1 0 -2.530833 -0.083344 -0.017696 16 1 0 -3.323970 -1.694505 -0.311372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072616 0.000000 3 H 1.073458 1.819535 0.000000 4 C 1.316174 2.102656 2.083570 0.000000 5 H 2.063384 3.041431 2.388394 1.076915 0.000000 6 C 2.537000 2.834128 3.503497 1.513191 2.183956 7 H 3.190901 3.537080 4.077008 2.120749 2.516821 8 H 3.239722 3.617715 4.113944 2.121685 2.460610 9 C 2.972432 2.675349 4.045368 2.565528 3.515547 10 H 2.908032 2.459914 3.917357 2.789011 3.767020 11 H 2.888715 2.379150 3.914716 2.811369 3.823779 12 C 4.478121 4.158109 5.550738 3.921631 4.740147 13 H 5.080411 4.556344 6.142345 4.741500 5.645530 14 C 5.306253 5.188363 6.353707 4.475808 5.076479 15 H 5.185804 5.285852 6.172311 4.153475 4.550043 16 H 6.354170 6.175548 7.408958 5.548671 6.138431 6 7 8 9 10 6 C 0.000000 7 H 1.086734 0.000000 8 H 1.086281 1.744625 0.000000 9 C 1.535724 2.157139 2.152835 0.000000 10 H 2.153558 3.048549 2.502855 1.086505 0.000000 11 H 2.157029 2.496494 3.047779 1.086465 1.744595 12 C 2.564740 2.810433 2.787154 1.512946 2.121347 13 H 3.515861 3.816910 3.773551 2.183799 2.470677 14 C 2.969567 2.894918 2.893896 2.536444 3.230847 15 H 2.670508 2.395262 2.431605 2.833066 3.602720 16 H 4.042807 3.917904 3.906595 3.503118 4.107592 11 12 13 14 15 11 H 0.000000 12 C 2.120514 0.000000 13 H 2.505508 1.076926 0.000000 14 C 3.199648 1.316164 2.063648 0.000000 15 H 3.551569 2.102491 3.041548 1.072655 0.000000 16 H 4.083423 2.083668 2.388969 1.073459 1.819657 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 2.612016 0.468738 -0.037036 2 1 0 2.205339 1.458784 -0.107245 3 1 0 3.683177 0.401040 -0.018478 4 6 0 1.862689 -0.611333 0.028288 5 1 0 2.343064 -1.572043 0.105891 6 6 0 0.351298 -0.681761 0.006247 7 1 0 0.050416 -1.238286 -0.877348 8 1 0 0.024265 -1.258143 0.866968 9 6 0 -0.352180 0.683328 0.016276 10 1 0 -0.032867 1.243949 0.890483 11 1 0 -0.044476 1.256294 -0.854030 12 6 0 -1.863399 0.611553 0.024837 13 1 0 -2.345501 1.572627 0.085538 14 6 0 -2.610462 -0.470428 -0.034337 15 1 0 -2.201324 -1.460343 -0.091451 16 1 0 -3.681860 -0.404463 -0.025980 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3603482 1.6773740 1.4887687 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 217.2332978207 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) = -231.688985160 A.U. after 11 cycles Convg = 0.7905D-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 0.000466502 -0.000110842 -0.000358802 2 1 -0.000231244 0.000074306 0.000240960 3 1 0.000078419 -0.000128418 -0.000057530 4 6 -0.000233110 0.001229238 -0.000307754 5 1 0.000271432 0.000054726 0.000724967 6 6 0.001354793 -0.001122194 0.000060877 7 1 -0.000304695 -0.000173921 -0.000118642 8 1 -0.000176071 -0.000160658 -0.000050136 9 6 -0.001117466 0.001162762 -0.000553039 10 1 0.000269658 0.000297870 0.000161716 11 1 0.000246783 0.000081077 0.000158274 12 6 0.000222578 -0.001272168 0.000104313 13 1 -0.000563605 -0.000023694 0.000235279 14 6 -0.000314770 0.000085077 -0.000341703 15 1 0.000056265 -0.000123606 0.000213568 16 1 -0.000025470 0.000130445 -0.000112349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354793 RMS 0.000491924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001075611 RMS 0.000350203 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.16D-04 DEPred=-8.35D-04 R= 8.58D-01 SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4490D+00 Trust test= 8.58D-01 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00450 0.00553 0.00652 0.01714 0.01745 Eigenvalues --- 0.03193 0.03198 0.03199 0.03263 0.03853 Eigenvalues --- 0.03903 0.05293 0.05311 0.09387 0.09689 Eigenvalues --- 0.13033 0.13054 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16051 0.16278 0.21993 0.22011 Eigenvalues --- 0.22094 0.24792 0.27297 0.31462 0.34961 Eigenvalues --- 0.35323 0.35366 0.35426 0.36045 0.36363 Eigenvalues --- 0.36366 0.36649 0.36803 0.36806 0.37854 Eigenvalues --- 0.62903 0.63111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.08695936D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02444 -0.02444 Iteration 1 RMS(Cart)= 0.01994386 RMS(Int)= 0.00020107 Iteration 2 RMS(Cart)= 0.00026169 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02695 -0.00007 0.00003 0.00007 0.00009 2.02705 R2 2.02854 -0.00001 0.00000 0.00000 0.00001 2.02855 R3 2.48721 0.00029 -0.00003 0.00023 0.00019 2.48740 R4 2.03507 0.00001 0.00001 0.00007 0.00008 2.03515 R5 2.85952 0.00083 -0.00010 0.00151 0.00141 2.86093 R6 2.05363 0.00007 0.00002 0.00043 0.00045 2.05408 R7 2.05277 0.00004 0.00003 0.00035 0.00039 2.05316 R8 2.90210 -0.00033 -0.00020 -0.00273 -0.00292 2.89917 R9 2.05320 -0.00001 0.00002 0.00014 0.00016 2.05336 R10 2.05312 0.00018 0.00002 0.00080 0.00083 2.05395 R11 2.85905 0.00102 -0.00011 0.00210 0.00199 2.86105 R12 2.03510 0.00000 0.00001 0.00004 0.00005 2.03515 R13 2.48719 0.00033 -0.00004 0.00029 0.00026 2.48745 R14 2.02702 -0.00012 0.00003 -0.00008 -0.00005 2.02697 R15 2.02854 -0.00002 0.00000 -0.00001 -0.00001 2.02853 A1 2.02381 0.00001 0.00001 0.00026 0.00027 2.02408 A2 2.14699 -0.00029 0.00000 -0.00199 -0.00199 2.14500 A3 2.11238 0.00028 -0.00002 0.00175 0.00173 2.11411 A4 2.07337 -0.00012 0.00008 -0.00029 -0.00022 2.07316 A5 2.22196 -0.00072 -0.00006 -0.00400 -0.00407 2.21790 A6 1.98785 0.00083 -0.00001 0.00429 0.00427 1.99212 A7 1.88832 0.00000 0.00002 0.00094 0.00096 1.88929 A8 1.89004 -0.00013 -0.00007 0.00203 0.00195 1.89200 A9 1.99991 0.00082 -0.00010 0.00242 0.00233 2.00223 A10 1.86415 0.00007 -0.00023 -0.00233 -0.00256 1.86159 A11 1.91101 -0.00059 0.00026 -0.00405 -0.00379 1.90722 A12 1.90558 -0.00021 0.00010 0.00070 0.00080 1.90638 A13 1.90634 -0.00048 0.00020 -0.00109 -0.00091 1.90544 A14 1.91113 -0.00051 0.00018 -0.00338 -0.00320 1.90793 A15 1.99920 0.00108 -0.00011 0.00369 0.00357 2.00277 A16 1.86416 0.00011 -0.00023 -0.00260 -0.00283 1.86133 A17 1.88965 -0.00003 -0.00003 0.00346 0.00343 1.89308 A18 1.88856 -0.00021 -0.00002 -0.00044 -0.00046 1.88810 A19 1.98792 0.00074 -0.00001 0.00391 0.00390 1.99183 A20 2.22145 -0.00050 -0.00008 -0.00302 -0.00310 2.21835 A21 2.07381 -0.00025 0.00008 -0.00090 -0.00082 2.07300 A22 2.14666 -0.00022 0.00000 -0.00159 -0.00159 2.14506 A23 2.11256 0.00025 -0.00001 0.00153 0.00151 2.11408 A24 2.02397 -0.00002 0.00001 0.00006 0.00008 2.02404 D1 -3.13243 -0.00031 0.00027 -0.01096 -0.01069 3.14007 D2 0.01035 -0.00020 -0.00013 -0.00529 -0.00543 0.00492 D3 0.00493 -0.00013 0.00020 -0.00511 -0.00491 0.00002 D4 -3.13548 -0.00002 -0.00020 0.00056 0.00035 -3.13512 D5 2.04983 0.00006 0.00152 0.02743 0.02895 2.07878 D6 -2.21894 0.00007 0.00123 0.02624 0.02746 -2.19148 D7 -0.08742 0.00026 0.00124 0.03031 0.03155 -0.05588 D8 -1.09063 0.00016 0.00114 0.03287 0.03401 -1.05662 D9 0.92379 0.00017 0.00084 0.03168 0.03252 0.95631 D10 3.05531 0.00037 0.00085 0.03574 0.03660 3.09191 D11 -0.99673 0.00022 0.00383 0.00044 0.00427 -0.99246 D12 1.03902 -0.00022 0.00377 -0.00522 -0.00145 1.03758 D13 -3.11935 -0.00013 0.00380 -0.00578 -0.00198 -3.12133 D14 -3.12163 0.00009 0.00368 0.00058 0.00426 -3.11737 D15 -1.08588 -0.00034 0.00362 -0.00508 -0.00146 -1.08734 D16 1.03893 -0.00026 0.00364 -0.00564 -0.00199 1.03695 D17 1.12632 0.00046 0.00375 0.00528 0.00903 1.13535 D18 -3.12111 0.00002 0.00369 -0.00038 0.00331 -3.11780 D19 -0.99630 0.00011 0.00372 -0.00094 0.00278 -0.99352 D20 3.08701 0.00018 0.00115 0.02120 0.02235 3.10936 D21 -0.05625 0.00014 0.00078 0.01810 0.01889 -0.03736 D22 0.95528 0.00009 0.00099 0.01753 0.01851 0.97379 D23 -2.18798 0.00005 0.00063 0.01443 0.01505 -2.17293 D24 -1.05907 0.00009 0.00129 0.01900 0.02029 -1.03878 D25 2.08085 0.00005 0.00092 0.01591 0.01683 2.09768 D26 0.00705 -0.00015 0.00041 -0.00323 -0.00282 0.00423 D27 -3.13639 -0.00007 0.00034 -0.00116 -0.00082 -3.13721 D28 -3.13628 -0.00019 0.00003 -0.00645 -0.00642 3.14048 D29 0.00346 -0.00012 -0.00004 -0.00438 -0.00442 -0.00096 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.081684 0.001800 NO RMS Displacement 0.019960 0.001200 NO Predicted change in Energy=-4.491763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.462690 0.372017 1.301504 2 1 0 2.528619 -0.696750 1.364773 3 1 0 3.358465 0.913215 1.540276 4 6 0 1.359367 1.001047 0.955701 5 1 0 1.367042 2.077206 0.914963 6 6 0 0.026114 0.377529 0.601199 7 1 0 -0.715852 0.734041 1.311051 8 1 0 -0.275536 0.745106 -0.375706 9 6 0 0.018512 -1.156574 0.588216 10 1 0 0.777597 -1.511365 -0.103585 11 1 0 0.296712 -1.525827 1.571889 12 6 0 -1.307123 -1.780666 0.206905 13 1 0 -1.292666 -2.856907 0.170491 14 6 0 -2.430847 -1.152449 -0.067393 15 1 0 -2.520115 -0.083683 -0.050051 16 1 0 -3.321078 -1.694386 -0.324489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072666 0.000000 3 H 1.073462 1.819735 0.000000 4 C 1.316275 2.101668 2.084667 0.000000 5 H 2.063378 3.040793 2.389908 1.076957 0.000000 6 C 2.535224 2.828366 3.503340 1.513939 2.187564 7 H 3.199106 3.546356 4.084692 2.122286 2.509865 8 H 3.232663 3.601598 4.111595 2.123925 2.477575 9 C 2.969744 2.667418 4.042986 2.566762 3.518896 10 H 2.891530 2.426057 3.904068 2.787967 3.776603 11 H 2.892469 2.389911 3.914621 2.809629 3.815626 12 C 4.477017 4.150717 5.550008 3.925404 4.747176 13 H 5.080142 4.549155 6.141918 4.746962 5.654534 14 C 5.305146 5.182187 6.353558 4.477721 5.081304 15 H 5.182925 5.278949 6.170953 4.151934 4.550899 16 H 6.353412 6.169914 7.408996 5.550748 6.143257 6 7 8 9 10 6 C 0.000000 7 H 1.086970 0.000000 8 H 1.086485 1.743316 0.000000 9 C 1.534177 2.153186 2.152208 0.000000 10 H 2.151597 3.045232 2.504956 1.086589 0.000000 11 H 2.153654 2.490046 3.045937 1.086901 1.743179 12 C 2.567254 2.809358 2.789827 1.514000 2.124850 13 H 3.519413 3.811628 3.782511 2.187422 2.484269 14 C 2.970607 2.898304 2.888103 2.535586 3.228660 15 H 2.668357 2.403464 2.414763 2.828977 3.593891 16 H 4.043936 3.919114 3.902444 3.503588 4.108702 11 12 13 14 15 11 H 0.000000 12 C 2.121418 0.000000 13 H 2.502362 1.076955 0.000000 14 C 3.204097 1.316301 2.063303 0.000000 15 H 3.555979 2.101696 3.040731 1.072629 0.000000 16 H 4.088161 2.084667 2.389752 1.073454 1.819676 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 2.610204 0.470965 -0.019828 2 1 0 2.198102 1.460227 -0.066164 3 1 0 3.681762 0.408182 -0.007934 4 6 0 1.864572 -0.613056 0.019066 5 1 0 2.348633 -1.574071 0.063468 6 6 0 0.352301 -0.681771 0.001040 7 1 0 0.047406 -1.239303 -0.880834 8 1 0 0.024808 -1.257560 0.862240 9 6 0 -0.351968 0.681192 0.007090 10 1 0 -0.027253 1.246816 0.876173 11 1 0 -0.043739 1.249035 -0.866926 12 6 0 -1.864405 0.613125 0.016932 13 1 0 -2.348056 1.574700 0.052790 14 6 0 -2.610724 -0.470572 -0.018533 15 1 0 -2.199275 -1.460436 -0.056114 16 1 0 -3.682263 -0.406890 -0.011289 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3626085 1.6775761 1.4884033 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 217.2321535542 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) = -231.689041216 A.U. after 10 cycles Convg = 0.4684D-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 0.000319733 -0.000157013 0.000039014 2 1 0.000054319 0.000130708 -0.000045464 3 1 0.000006710 -0.000059553 -0.000085494 4 6 -0.000322755 0.000420603 0.000190598 5 1 0.000014551 -0.000124736 0.000082835 6 6 0.000016887 0.000205351 0.000095879 7 1 -0.000031177 0.000070583 -0.000088593 8 1 0.000186149 -0.000051016 -0.000091975 9 6 -0.000104776 -0.000247967 0.000074922 10 1 -0.000197820 -0.000060974 -0.000171404 11 1 0.000086780 0.000039415 -0.000018945 12 6 0.000219390 -0.000396111 0.000220835 13 1 -0.000035381 0.000116639 0.000009390 14 6 -0.000210994 0.000155908 -0.000175549 15 1 -0.000021370 -0.000092878 -0.000021745 16 1 0.000019752 0.000051042 -0.000014302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420603 RMS 0.000155021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000436935 RMS 0.000124784 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.61D-05 DEPred=-4.49D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 9.39D-02 DXNew= 1.4270D+00 2.8160D-01 Trust test= 1.25D+00 RLast= 9.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00289 0.00515 0.00653 0.01723 0.01804 Eigenvalues --- 0.03182 0.03197 0.03199 0.03335 0.03835 Eigenvalues --- 0.03979 0.05294 0.05477 0.09362 0.09714 Eigenvalues --- 0.13011 0.13187 0.15985 0.16000 0.16000 Eigenvalues --- 0.16002 0.16109 0.16490 0.21970 0.21995 Eigenvalues --- 0.22638 0.25094 0.28790 0.31537 0.34777 Eigenvalues --- 0.35324 0.35361 0.35435 0.35982 0.36366 Eigenvalues --- 0.36474 0.36661 0.36806 0.36811 0.37510 Eigenvalues --- 0.62907 0.63073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.64521806D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33354 -0.34319 0.00965 Iteration 1 RMS(Cart)= 0.01997136 RMS(Int)= 0.00021193 Iteration 2 RMS(Cart)= 0.00030733 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02705 -0.00013 0.00002 -0.00030 -0.00028 2.02677 R2 2.02855 -0.00004 0.00000 -0.00012 -0.00012 2.02843 R3 2.48740 0.00034 0.00008 0.00046 0.00054 2.48794 R4 2.03515 -0.00013 0.00002 -0.00040 -0.00038 2.03477 R5 2.86093 0.00019 0.00051 0.00004 0.00055 2.86148 R6 2.05408 -0.00001 0.00014 0.00011 0.00025 2.05433 R7 2.05316 0.00001 0.00012 0.00031 0.00043 2.05358 R8 2.89917 0.00044 -0.00090 0.00033 -0.00057 2.89861 R9 2.05336 -0.00001 0.00005 0.00013 0.00018 2.05353 R10 2.05395 -0.00001 0.00027 0.00020 0.00047 2.05441 R11 2.86105 0.00009 0.00071 -0.00046 0.00024 2.86129 R12 2.03515 -0.00012 0.00001 -0.00036 -0.00035 2.03480 R13 2.48745 0.00028 0.00010 0.00034 0.00044 2.48789 R14 2.02697 -0.00009 -0.00003 -0.00014 -0.00017 2.02680 R15 2.02853 -0.00004 0.00000 -0.00011 -0.00011 2.02843 A1 2.02408 -0.00006 0.00009 -0.00039 -0.00030 2.02378 A2 2.14500 0.00004 -0.00067 0.00038 -0.00028 2.14471 A3 2.11411 0.00002 0.00058 0.00001 0.00059 2.11469 A4 2.07316 -0.00011 -0.00010 -0.00010 -0.00021 2.07295 A5 2.21790 0.00015 -0.00133 0.00066 -0.00068 2.21722 A6 1.99212 -0.00004 0.00143 -0.00053 0.00090 1.99301 A7 1.88929 -0.00012 0.00031 -0.00075 -0.00044 1.88885 A8 1.89200 -0.00017 0.00068 -0.00193 -0.00125 1.89075 A9 2.00223 0.00038 0.00081 0.00143 0.00225 2.00448 A10 1.86159 0.00007 -0.00076 -0.00059 -0.00136 1.86023 A11 1.90722 -0.00011 -0.00137 0.00116 -0.00020 1.90702 A12 1.90638 -0.00007 0.00022 0.00051 0.00073 1.90711 A13 1.90544 0.00007 -0.00038 0.00207 0.00169 1.90712 A14 1.90793 -0.00016 -0.00114 0.00032 -0.00082 1.90711 A15 2.00277 0.00025 0.00124 0.00036 0.00159 2.00436 A16 1.86133 0.00007 -0.00085 -0.00012 -0.00098 1.86035 A17 1.89308 -0.00024 0.00116 -0.00298 -0.00183 1.89125 A18 1.88810 0.00000 -0.00015 0.00028 0.00014 1.88824 A19 1.99183 0.00002 0.00130 -0.00016 0.00114 1.99297 A20 2.21835 0.00002 -0.00100 -0.00018 -0.00119 2.21716 A21 2.07300 -0.00004 -0.00031 0.00036 0.00005 2.07305 A22 2.14506 0.00002 -0.00053 0.00017 -0.00036 2.14471 A23 2.11408 0.00003 0.00051 0.00008 0.00059 2.11466 A24 2.02404 -0.00005 0.00002 -0.00025 -0.00023 2.02381 D1 3.14007 0.00009 -0.00367 0.00641 0.00273 -3.14038 D2 0.00492 0.00000 -0.00176 -0.00153 -0.00329 0.00164 D3 0.00002 -0.00003 -0.00172 0.00097 -0.00074 -0.00073 D4 -3.13512 -0.00012 0.00020 -0.00696 -0.00677 3.14129 D5 2.07878 0.00017 0.00906 0.03023 0.03929 2.11806 D6 -2.19148 0.00011 0.00868 0.02813 0.03681 -2.15467 D7 -0.05588 0.00014 0.01003 0.02832 0.03835 -0.01753 D8 -1.05662 0.00010 0.01089 0.02261 0.03350 -1.02312 D9 0.95631 0.00003 0.01051 0.02051 0.03102 0.98733 D10 3.09191 0.00006 0.01187 0.02069 0.03256 3.12448 D11 -0.99246 -0.00007 -0.00009 -0.01191 -0.01200 -1.00446 D12 1.03758 -0.00004 -0.00197 -0.01071 -0.01269 1.02489 D13 -3.12133 0.00002 -0.00216 -0.00985 -0.01202 -3.13335 D14 -3.11737 -0.00009 -0.00003 -0.01281 -0.01284 -3.13021 D15 -1.08734 -0.00006 -0.00191 -0.01161 -0.01352 -1.10086 D16 1.03695 -0.00001 -0.00210 -0.01075 -0.01286 1.02409 D17 1.13535 -0.00008 0.00153 -0.01304 -0.01151 1.12384 D18 -3.11780 -0.00005 -0.00035 -0.01184 -0.01219 -3.12999 D19 -0.99352 0.00001 -0.00054 -0.01098 -0.01152 -1.00504 D20 3.10936 0.00006 0.00700 0.01356 0.02056 3.12992 D21 -0.03736 0.00012 0.00599 0.01741 0.02340 -0.01396 D22 0.97379 -0.00001 0.00578 0.01288 0.01866 0.99245 D23 -2.17293 0.00005 0.00477 0.01673 0.02150 -2.15143 D24 -1.03878 0.00003 0.00626 0.01443 0.02069 -1.01809 D25 2.09768 0.00009 0.00525 0.01828 0.02353 2.12121 D26 0.00423 -0.00002 -0.00110 -0.00047 -0.00157 0.00266 D27 -3.13721 -0.00005 -0.00041 -0.00207 -0.00248 -3.13969 D28 3.14048 0.00004 -0.00215 0.00353 0.00138 -3.14132 D29 -0.00096 0.00001 -0.00146 0.00193 0.00048 -0.00049 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.083286 0.001800 NO RMS Displacement 0.019977 0.001200 NO Predicted change in Energy=-1.900822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.467086 0.372897 1.288752 2 1 0 2.542015 -0.696526 1.320700 3 1 0 3.361422 0.913980 1.532829 4 6 0 1.355592 1.002359 0.969864 5 1 0 1.354996 2.079044 0.957554 6 6 0 0.025871 0.376898 0.604451 7 1 0 -0.722859 0.735677 1.306216 8 1 0 -0.266622 0.743893 -0.375703 9 6 0 0.016129 -1.156914 0.594280 10 1 0 0.772451 -1.515768 -0.098599 11 1 0 0.297318 -1.524014 1.578181 12 6 0 -1.310553 -1.782118 0.217951 13 1 0 -1.302509 -2.858756 0.203090 14 6 0 -2.428201 -1.152518 -0.078237 15 1 0 -2.510187 -0.083134 -0.084000 16 1 0 -3.320047 -1.693448 -0.331585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072521 0.000000 3 H 1.073397 1.819384 0.000000 4 C 1.316560 2.101641 2.085209 0.000000 5 H 2.063341 3.040506 2.390410 1.076756 0.000000 6 C 2.535314 2.827761 3.503747 1.514228 2.188277 7 H 3.210555 3.565223 4.094447 2.122312 2.498736 8 H 3.221988 3.583438 4.102942 2.123425 2.487941 9 C 2.971499 2.668285 4.044807 2.568595 3.520789 10 H 2.891986 2.411830 3.907430 2.796896 3.791766 11 H 2.896538 2.406178 3.915943 2.805807 3.806033 12 C 4.478980 4.151728 5.552045 3.927723 4.749814 13 H 5.082528 4.550236 6.144428 4.749910 5.658040 14 C 5.306542 5.183435 6.354974 4.478739 5.082169 15 H 5.183210 5.279600 6.171237 4.151285 4.549669 16 H 6.355013 6.171521 7.410584 5.551824 6.144071 6 7 8 9 10 6 C 0.000000 7 H 1.087103 0.000000 8 H 1.086710 1.742719 0.000000 9 C 1.533876 2.152871 2.152644 0.000000 10 H 2.152637 3.046057 2.502504 1.086683 0.000000 11 H 2.152975 2.494179 3.046160 1.087148 1.742817 12 C 2.568416 2.805173 2.796953 1.514130 2.123688 13 H 3.520673 3.804317 3.793038 2.188173 2.489998 14 C 2.971136 2.896581 2.890897 2.535162 3.221264 15 H 2.667805 2.407840 2.408868 2.827603 3.581671 16 H 4.044461 3.915154 3.907170 3.503593 4.102974 11 12 13 14 15 11 H 0.000000 12 C 2.121814 0.000000 13 H 2.496369 1.076771 0.000000 14 C 3.210948 1.316534 2.063390 0.000000 15 H 3.566660 2.101628 3.040557 1.072537 0.000000 16 H 4.094050 2.085167 2.390457 1.073396 1.819418 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 2.611158 0.471318 -0.005873 2 1 0 2.198658 1.461231 -0.020603 3 1 0 3.682724 0.408966 0.000484 4 6 0 1.865504 -0.613665 0.006090 5 1 0 2.349827 -1.575219 0.021832 6 6 0 0.352781 -0.680861 -0.000268 7 1 0 0.041243 -1.245325 -0.875549 8 1 0 0.032359 -1.251720 0.867136 9 6 0 -0.352923 0.681033 0.001167 10 1 0 -0.032765 1.249935 0.869919 11 1 0 -0.041352 1.247484 -0.872875 12 6 0 -1.865544 0.613649 0.006141 13 1 0 -2.349982 1.575210 0.018573 14 6 0 -2.610962 -0.471468 -0.005414 15 1 0 -2.198244 -1.461340 -0.017803 16 1 0 -3.682550 -0.409259 -0.002171 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3623454 1.6766218 1.4873846 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 217.1961550900 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) = -231.689064623 A.U. after 10 cycles Convg = 0.3253D-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 0.000021799 0.000031526 -0.000182995 2 1 0.000013917 0.000010046 0.000054359 3 1 -0.000031307 0.000027376 0.000066442 4 6 0.000165397 -0.000341011 -0.000049911 5 1 -0.000118724 -0.000013731 0.000049474 6 6 -0.000433773 0.000813621 0.000174152 7 1 0.000063449 -0.000126337 -0.000081836 8 1 0.000187318 -0.000084003 -0.000084039 9 6 0.000312376 -0.000795099 0.000418444 10 1 -0.000104045 0.000066020 -0.000175075 11 1 0.000012244 0.000158102 -0.000133406 12 6 -0.000154910 0.000300572 -0.000007252 13 1 0.000080306 0.000024762 0.000039080 14 6 0.000019460 -0.000022735 -0.000117094 15 1 -0.000040713 -0.000027511 0.000025898 16 1 0.000007206 -0.000021598 0.000003759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813621 RMS 0.000218824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000316276 RMS 0.000093808 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.34D-05 DEPred=-1.90D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.4270D+00 3.2526D-01 Trust test= 1.23D+00 RLast= 1.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00189 0.00496 0.00652 0.01722 0.01839 Eigenvalues --- 0.03195 0.03198 0.03223 0.03430 0.03821 Eigenvalues --- 0.04029 0.05302 0.05637 0.09524 0.09740 Eigenvalues --- 0.12959 0.13213 0.15996 0.16000 0.16001 Eigenvalues --- 0.16011 0.16112 0.16662 0.21993 0.22173 Eigenvalues --- 0.23370 0.26597 0.28627 0.31542 0.35212 Eigenvalues --- 0.35351 0.35379 0.35863 0.36202 0.36366 Eigenvalues --- 0.36505 0.36664 0.36806 0.36812 0.38117 Eigenvalues --- 0.62905 0.63175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.59932028D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27118 -0.25116 -0.04019 0.02017 Iteration 1 RMS(Cart)= 0.00923485 RMS(Int)= 0.00004883 Iteration 2 RMS(Cart)= 0.00006379 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02677 -0.00001 -0.00010 0.00004 -0.00006 2.02671 R2 2.02843 0.00000 -0.00004 0.00003 -0.00001 2.02842 R3 2.48794 -0.00004 0.00018 -0.00017 0.00000 2.48794 R4 2.03477 -0.00001 -0.00011 0.00001 -0.00009 2.03468 R5 2.86148 -0.00009 0.00026 -0.00034 -0.00008 2.86140 R6 2.05433 -0.00014 0.00006 -0.00045 -0.00038 2.05394 R7 2.05358 0.00000 0.00010 0.00005 0.00015 2.05373 R8 2.89861 0.00032 -0.00005 0.00077 0.00072 2.89933 R9 2.05353 0.00002 0.00004 0.00009 0.00013 2.05366 R10 2.05441 -0.00017 0.00012 -0.00052 -0.00040 2.05402 R11 2.86129 -0.00001 0.00020 0.00003 0.00022 2.86151 R12 2.03480 -0.00002 -0.00010 -0.00003 -0.00013 2.03467 R13 2.48789 0.00000 0.00015 -0.00008 0.00008 2.48796 R14 2.02680 -0.00002 -0.00007 -0.00004 -0.00011 2.02669 R15 2.02843 0.00000 -0.00003 0.00003 0.00000 2.02842 A1 2.02378 0.00000 -0.00009 0.00007 -0.00002 2.02376 A2 2.14471 0.00006 -0.00012 0.00029 0.00017 2.14488 A3 2.11469 -0.00006 0.00021 -0.00035 -0.00014 2.11455 A4 2.07295 -0.00002 -0.00012 0.00017 0.00004 2.07300 A5 2.21722 0.00024 -0.00021 0.00091 0.00069 2.21791 A6 1.99301 -0.00022 0.00034 -0.00108 -0.00074 1.99228 A7 1.88885 0.00012 -0.00012 0.00130 0.00118 1.89003 A8 1.89075 0.00001 -0.00024 -0.00061 -0.00085 1.88990 A9 2.00448 -0.00018 0.00073 -0.00132 -0.00059 2.00389 A10 1.86023 0.00006 -0.00023 0.00121 0.00098 1.86121 A11 1.90702 -0.00002 -0.00034 -0.00009 -0.00043 1.90659 A12 1.90711 0.00003 0.00013 -0.00028 -0.00016 1.90695 A13 1.90712 0.00002 0.00028 -0.00060 -0.00032 1.90680 A14 1.90711 -0.00004 -0.00043 -0.00013 -0.00056 1.90655 A15 2.00436 -0.00014 0.00060 -0.00093 -0.00034 2.00402 A16 1.86035 0.00005 -0.00013 0.00093 0.00080 1.86115 A17 1.89125 -0.00001 -0.00040 -0.00067 -0.00107 1.89018 A18 1.88824 0.00014 0.00004 0.00155 0.00160 1.88984 A19 1.99297 -0.00023 0.00039 -0.00111 -0.00071 1.99226 A20 2.21716 0.00027 -0.00032 0.00120 0.00088 2.21804 A21 2.07305 -0.00005 -0.00007 -0.00009 -0.00017 2.07289 A22 2.14471 0.00006 -0.00013 0.00034 0.00021 2.14492 A23 2.11466 -0.00005 0.00020 -0.00032 -0.00013 2.11454 A24 2.02381 -0.00001 -0.00007 -0.00002 -0.00009 2.02372 D1 -3.14038 -0.00006 0.00031 -0.00337 -0.00307 3.13973 D2 0.00164 -0.00003 -0.00089 -0.00098 -0.00187 -0.00023 D3 -0.00073 0.00005 -0.00046 0.00133 0.00086 0.00013 D4 3.14129 0.00008 -0.00166 0.00372 0.00206 -3.13983 D5 2.11806 -0.00005 0.00998 0.00689 0.01687 2.13493 D6 -2.15467 0.00009 0.00952 0.00867 0.01819 -2.13648 D7 -0.01753 0.00001 0.01001 0.00693 0.01694 -0.00059 D8 -1.02312 -0.00002 0.00883 0.00919 0.01802 -1.00510 D9 0.98733 0.00012 0.00837 0.01097 0.01934 1.00667 D10 3.12448 0.00004 0.00886 0.00923 0.01809 -3.14062 D11 -1.00446 -0.00004 -0.00633 -0.00224 -0.00857 -1.01303 D12 1.02489 0.00001 -0.00658 -0.00153 -0.00811 1.01678 D13 -3.13335 0.00006 -0.00643 -0.00026 -0.00669 -3.14003 D14 -3.13021 -0.00006 -0.00643 -0.00294 -0.00937 -3.13958 D15 -1.10086 -0.00001 -0.00668 -0.00223 -0.00891 -1.10977 D16 1.02409 0.00004 -0.00653 -0.00095 -0.00749 1.01660 D17 1.12384 -0.00013 -0.00603 -0.00419 -0.01022 1.11363 D18 -3.12999 -0.00008 -0.00628 -0.00348 -0.00976 -3.13975 D19 -1.00504 -0.00003 -0.00614 -0.00220 -0.00833 -1.01338 D20 3.12992 0.00000 0.00507 0.00485 0.00992 3.13984 D21 -0.01396 0.00002 0.00608 0.00537 0.01144 -0.00252 D22 0.99245 0.00008 0.00461 0.00677 0.01139 1.00384 D23 -2.15143 0.00010 0.00561 0.00730 0.01291 -2.13852 D24 -1.01809 -0.00005 0.00496 0.00522 0.01017 -1.00792 D25 2.12121 -0.00003 0.00596 0.00574 0.01170 2.13291 D26 0.00266 -0.00004 -0.00082 -0.00148 -0.00230 0.00036 D27 -3.13969 -0.00001 -0.00097 -0.00007 -0.00104 -3.14074 D28 -3.14132 -0.00002 0.00022 -0.00094 -0.00072 3.14115 D29 -0.00049 0.00001 0.00007 0.00047 0.00054 0.00006 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.039765 0.001800 NO RMS Displacement 0.009235 0.001200 NO Predicted change in Energy=-5.018839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469184 0.372658 1.282656 2 1 0 2.548083 -0.696761 1.301537 3 1 0 3.361449 0.914014 1.533593 4 6 0 1.354418 1.002018 0.975186 5 1 0 1.349243 2.078707 0.978596 6 6 0 0.025818 0.377327 0.604581 7 1 0 -0.726436 0.736697 1.301946 8 1 0 -0.260641 0.743042 -0.377916 9 6 0 0.015657 -1.156876 0.596274 10 1 0 0.769146 -1.516434 -0.099426 11 1 0 0.300386 -1.522229 1.579576 12 6 0 -1.312339 -1.781772 0.223613 13 1 0 -1.306809 -2.858453 0.219530 14 6 0 -2.427662 -1.152714 -0.082503 15 1 0 -2.507645 -0.083343 -0.098697 16 1 0 -3.319952 -1.694326 -0.332804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072491 0.000000 3 H 1.073393 1.819343 0.000000 4 C 1.316563 2.101712 2.085123 0.000000 5 H 2.063328 3.040514 2.390293 1.076706 0.000000 6 C 2.535714 2.828645 3.503930 1.514187 2.187701 7 H 3.216347 3.574532 4.098281 2.122998 2.492788 8 H 3.216618 3.575266 4.099102 2.122821 2.493161 9 C 2.971597 2.668761 4.044932 2.568400 3.520457 10 H 2.892913 2.408148 3.910736 2.799988 3.797852 11 H 2.895245 2.410570 3.912480 2.801445 3.798423 12 C 4.479180 4.152352 5.552260 3.927587 4.749454 13 H 5.082169 4.550148 6.144176 4.749356 5.657415 14 C 5.307497 5.184737 6.355858 4.479476 5.082620 15 H 5.185065 5.281791 6.172953 4.152922 4.550891 16 H 6.355803 6.172523 7.411342 5.552552 6.144666 6 7 8 9 10 6 C 0.000000 7 H 1.086900 0.000000 8 H 1.086787 1.743256 0.000000 9 C 1.534259 2.152741 2.152923 0.000000 10 H 2.152787 3.045851 2.498650 1.086750 0.000000 11 H 2.152746 2.496835 3.045977 1.086938 1.743220 12 C 2.568561 2.801565 2.800462 1.514247 2.123050 13 H 3.520572 3.799153 3.797654 2.187743 2.492456 14 C 2.971982 2.894951 2.894329 2.535856 3.217478 15 H 2.669317 2.409765 2.410373 2.828871 3.576466 16 H 4.045320 3.912621 3.911800 3.504044 4.099614 11 12 13 14 15 11 H 0.000000 12 C 2.122940 0.000000 13 H 2.493651 1.076704 0.000000 14 C 3.215788 1.316573 2.063269 0.000000 15 H 3.573797 2.101737 3.040478 1.072480 0.000000 16 H 4.098006 2.085127 2.390190 1.073394 1.819317 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 2.611466 0.471322 0.000178 2 1 0 2.199393 1.461490 -0.001049 3 1 0 3.683016 0.408461 -0.000851 4 6 0 1.865528 -0.613534 0.000695 5 1 0 2.349548 -1.575315 0.000191 6 6 0 0.352858 -0.681299 -0.000005 7 1 0 0.037221 -1.248513 -0.871781 8 1 0 0.036576 -1.248391 0.871475 9 6 0 -0.352717 0.681094 -0.000656 10 1 0 -0.035705 1.249212 0.869844 11 1 0 -0.037564 1.247201 -0.873374 12 6 0 -1.865456 0.613533 0.000785 13 1 0 -2.349328 1.575383 0.002033 14 6 0 -2.611684 -0.471137 -0.000153 15 1 0 -2.199917 -1.461419 -0.001806 16 1 0 -3.683218 -0.407984 0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3631667 1.6762196 1.4870688 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 217.1831512989 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) = -231.689069913 A.U. after 9 cycles Convg = 0.7698D-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 -0.000103140 0.000037448 0.000109630 2 1 0.000033286 -0.000015335 -0.000059047 3 1 0.000009692 0.000026082 -0.000064382 4 6 0.000044297 -0.000214628 0.000160698 5 1 -0.000013964 0.000041158 -0.000073170 6 6 -0.000202292 0.000415864 -0.000047243 7 1 0.000094088 -0.000027976 -0.000019803 8 1 0.000026495 -0.000053341 -0.000016608 9 6 0.000154858 -0.000419883 0.000112509 10 1 -0.000041006 0.000018879 -0.000057847 11 1 -0.000057323 0.000046810 -0.000078850 12 6 -0.000082127 0.000224438 0.000020948 13 1 0.000044664 -0.000044398 -0.000000378 14 6 0.000082077 -0.000036250 0.000047905 15 1 -0.000004982 0.000028757 -0.000016117 16 1 0.000015377 -0.000027626 -0.000018244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419883 RMS 0.000116295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000208474 RMS 0.000053362 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.29D-06 DEPred=-5.02D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 5.84D-02 DXNew= 1.4270D+00 1.7514D-01 Trust test= 1.05D+00 RLast= 5.84D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00175 0.00496 0.00654 0.01718 0.01892 Eigenvalues --- 0.03192 0.03198 0.03229 0.03785 0.03835 Eigenvalues --- 0.04043 0.05312 0.05402 0.09346 0.09738 Eigenvalues --- 0.13127 0.13239 0.16000 0.16001 0.16008 Eigenvalues --- 0.16022 0.16122 0.16655 0.21994 0.22189 Eigenvalues --- 0.23550 0.25395 0.28037 0.31620 0.35205 Eigenvalues --- 0.35335 0.35375 0.35519 0.36148 0.36367 Eigenvalues --- 0.36530 0.36664 0.36806 0.36813 0.38141 Eigenvalues --- 0.62929 0.63558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.46671436D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02727 0.07887 -0.21225 0.10390 0.00220 Iteration 1 RMS(Cart)= 0.00118358 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02671 0.00002 -0.00004 0.00009 0.00005 2.02676 R2 2.02842 0.00001 -0.00001 0.00004 0.00002 2.02844 R3 2.48794 -0.00008 0.00004 -0.00017 -0.00013 2.48781 R4 2.03468 0.00004 -0.00005 0.00018 0.00012 2.03480 R5 2.86140 -0.00006 -0.00008 -0.00003 -0.00011 2.86129 R6 2.05394 -0.00009 -0.00003 -0.00027 -0.00031 2.05364 R7 2.05373 -0.00001 0.00001 -0.00003 -0.00003 2.05370 R8 2.89933 0.00021 0.00029 0.00055 0.00084 2.90017 R9 2.05366 0.00000 0.00000 0.00001 0.00001 2.05367 R10 2.05402 -0.00010 -0.00005 -0.00030 -0.00035 2.05367 R11 2.86151 -0.00012 -0.00017 -0.00004 -0.00021 2.86131 R12 2.03467 0.00004 -0.00005 0.00017 0.00013 2.03480 R13 2.48796 -0.00010 0.00002 -0.00017 -0.00015 2.48781 R14 2.02669 0.00003 -0.00002 0.00008 0.00006 2.02675 R15 2.02842 0.00001 -0.00001 0.00003 0.00002 2.02844 A1 2.02376 0.00001 -0.00006 0.00012 0.00006 2.02382 A2 2.14488 0.00004 0.00019 0.00002 0.00020 2.14508 A3 2.11455 -0.00005 -0.00012 -0.00014 -0.00026 2.11428 A4 2.07300 -0.00002 0.00000 -0.00006 -0.00007 2.07293 A5 2.21791 0.00010 0.00038 0.00007 0.00045 2.21836 A6 1.99228 -0.00008 -0.00038 -0.00001 -0.00038 1.99189 A7 1.89003 -0.00001 -0.00012 0.00010 -0.00002 1.89001 A8 1.88990 0.00005 -0.00036 0.00068 0.00032 1.89022 A9 2.00389 -0.00008 -0.00002 -0.00047 -0.00049 2.00340 A10 1.86121 0.00002 0.00018 0.00049 0.00067 1.86187 A11 1.90659 0.00004 0.00035 -0.00040 -0.00006 1.90653 A12 1.90695 -0.00002 -0.00002 -0.00031 -0.00033 1.90662 A13 1.90680 0.00003 0.00025 -0.00043 -0.00018 1.90662 A14 1.90655 0.00003 0.00022 -0.00027 -0.00005 1.90651 A15 2.00402 -0.00012 -0.00021 -0.00038 -0.00059 2.00344 A16 1.86115 0.00002 0.00024 0.00047 0.00071 1.86187 A17 1.89018 0.00002 -0.00058 0.00053 -0.00005 1.89012 A18 1.88984 0.00003 0.00011 0.00015 0.00026 1.89010 A19 1.99226 -0.00007 -0.00031 -0.00006 -0.00037 1.99189 A20 2.21804 0.00006 0.00023 0.00011 0.00035 2.21838 A21 2.07289 0.00002 0.00008 -0.00005 0.00003 2.07291 A22 2.14492 0.00003 0.00014 0.00004 0.00017 2.14510 A23 2.11454 -0.00004 -0.00010 -0.00016 -0.00026 2.11428 A24 2.02372 0.00001 -0.00004 0.00012 0.00009 2.02381 D1 3.13973 0.00008 0.00132 0.00076 0.00208 -3.14137 D2 -0.00023 0.00003 0.00019 -0.00011 0.00008 -0.00016 D3 0.00013 -0.00003 0.00045 -0.00091 -0.00046 -0.00032 D4 -3.13983 -0.00008 -0.00068 -0.00178 -0.00246 3.14089 D5 2.13493 0.00000 0.00142 0.00055 0.00197 2.13690 D6 -2.13648 0.00005 0.00138 0.00153 0.00291 -2.13357 D7 -0.00059 0.00001 0.00107 0.00132 0.00239 0.00181 D8 -1.00510 -0.00004 0.00034 -0.00029 0.00005 -1.00505 D9 1.00667 0.00000 0.00029 0.00069 0.00099 1.00766 D10 -3.14062 -0.00004 -0.00001 0.00048 0.00047 -3.14015 D11 -1.01303 -0.00005 -0.00231 -0.00018 -0.00248 -1.01552 D12 1.01678 0.00001 -0.00175 0.00000 -0.00176 1.01502 D13 -3.14003 -0.00001 -0.00159 -0.00028 -0.00187 3.14129 D14 -3.13958 -0.00001 -0.00240 0.00032 -0.00208 3.14152 D15 -1.10977 0.00004 -0.00185 0.00050 -0.00135 -1.11112 D16 1.01660 0.00002 -0.00169 0.00023 -0.00146 1.01514 D17 1.11363 -0.00005 -0.00280 0.00014 -0.00266 1.11097 D18 -3.13975 0.00001 -0.00224 0.00031 -0.00193 3.14150 D19 -1.01338 -0.00001 -0.00208 0.00004 -0.00204 -1.01542 D20 3.13984 -0.00001 -0.00002 0.00131 0.00128 3.14112 D21 -0.00252 0.00001 0.00072 0.00137 0.00209 -0.00043 D22 1.00384 0.00002 0.00024 0.00172 0.00196 1.00580 D23 -2.13852 0.00004 0.00098 0.00178 0.00276 -2.13576 D24 -1.00792 -0.00003 0.00020 0.00081 0.00102 -1.00690 D25 2.13291 -0.00001 0.00095 0.00087 0.00182 2.13473 D26 0.00036 0.00000 0.00003 -0.00048 -0.00045 -0.00009 D27 -3.14074 -0.00003 -0.00023 -0.00086 -0.00110 3.14135 D28 3.14115 0.00002 0.00081 -0.00042 0.00039 3.14154 D29 0.00006 -0.00001 0.00054 -0.00080 -0.00026 -0.00021 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004233 0.001800 NO RMS Displacement 0.001184 0.001200 YES Predicted change in Energy=-7.277186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469088 0.372616 1.282984 2 1 0 2.549019 -0.696786 1.299672 3 1 0 3.361391 0.914389 1.532927 4 6 0 1.353945 1.001735 0.976688 5 1 0 1.348536 2.078486 0.980506 6 6 0 0.025639 0.377452 0.604584 7 1 0 -0.727080 0.736596 1.301312 8 1 0 -0.259667 0.742710 -0.378402 9 6 0 0.015791 -1.157196 0.596351 10 1 0 0.768452 -1.516435 -0.100420 11 1 0 0.301192 -1.522334 1.579332 12 6 0 -1.312614 -1.781534 0.224657 13 1 0 -1.307420 -2.858288 0.221770 14 6 0 -2.427504 -1.152475 -0.082691 15 1 0 -2.507206 -0.083077 -0.100489 16 1 0 -3.319660 -1.694306 -0.333038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072515 0.000000 3 H 1.073404 1.819408 0.000000 4 C 1.316492 2.101783 2.084915 0.000000 5 H 2.063279 3.040586 2.389953 1.076772 0.000000 6 C 2.535881 2.829237 3.503907 1.514129 2.187439 7 H 3.216879 3.575949 4.098885 2.122815 2.492342 8 H 3.216097 3.574465 4.098136 2.122995 2.493440 9 C 2.971608 2.669060 4.044958 2.568325 3.520429 10 H 2.893870 2.408838 3.911530 2.800739 3.798467 11 H 2.894552 2.410905 3.912109 2.800427 3.797555 12 C 4.479027 4.152655 5.552108 3.927171 4.748977 13 H 5.082020 4.550394 6.144105 4.748951 5.656988 14 C 5.307315 5.185014 6.355586 4.479092 5.082124 15 H 5.185090 5.282282 6.172797 4.152784 4.550566 16 H 6.355572 6.172696 7.411043 5.552171 6.144217 6 7 8 9 10 6 C 0.000000 7 H 1.086738 0.000000 8 H 1.086773 1.743546 0.000000 9 C 1.534702 2.152969 2.153059 0.000000 10 H 2.153047 3.045918 2.497607 1.086757 0.000000 11 H 2.152964 2.497479 3.045934 1.086753 1.743540 12 C 2.568363 2.800538 2.800748 1.514138 2.122920 13 H 3.520456 3.798078 3.798050 2.187444 2.492713 14 C 2.971689 2.894045 2.894597 2.535905 3.216663 15 H 2.669179 2.409514 2.410517 2.829281 3.575535 16 H 4.045039 3.911758 3.912117 3.503924 4.098586 11 12 13 14 15 11 H 0.000000 12 C 2.122899 0.000000 13 H 2.493067 1.076770 0.000000 14 C 3.216349 1.316495 2.063270 0.000000 15 H 3.574963 2.101791 3.040581 1.072512 0.000000 16 H 4.098451 2.084914 2.389932 1.073403 1.819400 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 2.611468 0.471204 0.000328 2 1 0 2.199817 1.461573 0.001445 3 1 0 3.682998 0.407810 0.000347 4 6 0 1.865319 -0.613421 -0.000426 5 1 0 2.349209 -1.575339 -0.001335 6 6 0 0.352722 -0.681513 0.000291 7 1 0 0.036460 -1.248800 -0.871010 8 1 0 0.037011 -1.247720 0.872536 9 6 0 -0.352692 0.681462 -0.000420 10 1 0 -0.036534 1.248803 0.870905 11 1 0 -0.036847 1.247603 -0.872635 12 6 0 -1.865301 0.613424 -0.000126 13 1 0 -2.349153 1.575360 -0.000171 14 6 0 -2.611513 -0.471161 0.000202 15 1 0 -2.199934 -1.461557 0.000215 16 1 0 -3.683039 -0.407699 0.000611 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3618477 1.6763816 1.4871830 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 217.1855157620 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) = -231.689070616 A.U. after 8 cycles Convg = 0.6191D-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 0.000011453 -0.000006404 -0.000032810 2 1 0.000002442 0.000002687 0.000011158 3 1 -0.000008475 0.000002605 0.000025920 4 6 -0.000013071 -0.000016929 -0.000040312 5 1 0.000000257 0.000008089 -0.000000744 6 6 -0.000024662 0.000050291 0.000024383 7 1 -0.000001793 0.000003039 0.000001327 8 1 0.000021629 0.000003341 0.000016504 9 6 0.000009350 -0.000054253 0.000009638 10 1 -0.000021015 -0.000002996 -0.000001907 11 1 -0.000003787 -0.000004827 -0.000004640 12 6 0.000024926 0.000022516 -0.000003360 13 1 0.000002344 -0.000009174 -0.000002241 14 6 0.000005196 0.000004737 -0.000011165 15 1 -0.000002355 0.000000462 -0.000004076 16 1 -0.000002442 -0.000003185 0.000012326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054253 RMS 0.000017090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046669 RMS 0.000010782 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.04D-07 DEPred=-7.28D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 9.65D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00187 0.00498 0.00651 0.01721 0.01950 Eigenvalues --- 0.03195 0.03199 0.03287 0.03825 0.03947 Eigenvalues --- 0.04554 0.05130 0.05336 0.09338 0.09733 Eigenvalues --- 0.13162 0.13341 0.15957 0.16000 0.16002 Eigenvalues --- 0.16010 0.16088 0.16592 0.21995 0.22172 Eigenvalues --- 0.22495 0.23941 0.27554 0.31612 0.34495 Eigenvalues --- 0.35348 0.35364 0.35513 0.36062 0.36367 Eigenvalues --- 0.36557 0.36664 0.36806 0.36816 0.37647 Eigenvalues --- 0.62928 0.63440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.30831542D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85537 0.18857 -0.05945 -0.01183 0.02733 Iteration 1 RMS(Cart)= 0.00056989 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02676 0.00000 -0.00001 0.00001 0.00000 2.02676 R2 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R3 2.48781 0.00001 0.00001 -0.00001 0.00000 2.48781 R4 2.03480 0.00001 -0.00002 0.00005 0.00003 2.03483 R5 2.86129 -0.00002 -0.00003 -0.00002 -0.00005 2.86124 R6 2.05364 0.00000 0.00001 -0.00002 0.00000 2.05363 R7 2.05370 -0.00002 -0.00001 -0.00005 -0.00006 2.05365 R8 2.90017 0.00005 0.00000 0.00020 0.00020 2.90036 R9 2.05367 -0.00001 0.00000 -0.00003 -0.00004 2.05364 R10 2.05367 0.00000 0.00000 -0.00003 -0.00002 2.05364 R11 2.86131 -0.00003 -0.00002 -0.00007 -0.00009 2.86122 R12 2.03480 0.00001 -0.00002 0.00005 0.00003 2.03484 R13 2.48781 0.00000 0.00001 -0.00002 -0.00001 2.48781 R14 2.02675 0.00000 -0.00001 0.00002 0.00001 2.02676 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A1 2.02382 0.00000 -0.00001 0.00001 0.00000 2.02381 A2 2.14508 0.00001 0.00004 0.00002 0.00006 2.14514 A3 2.11428 -0.00001 -0.00002 -0.00003 -0.00006 2.11423 A4 2.07293 -0.00001 0.00002 -0.00006 -0.00004 2.07289 A5 2.21836 0.00001 0.00009 -0.00001 0.00007 2.21844 A6 1.99189 -0.00001 -0.00011 0.00008 -0.00003 1.99186 A7 1.89001 0.00000 0.00003 0.00000 0.00003 1.89004 A8 1.89022 -0.00002 -0.00012 -0.00003 -0.00014 1.89008 A9 2.00340 0.00000 -0.00005 0.00005 0.00000 2.00340 A10 1.86187 0.00000 0.00004 0.00003 0.00006 1.86194 A11 1.90653 0.00000 0.00010 0.00000 0.00010 1.90663 A12 1.90662 0.00001 0.00001 -0.00005 -0.00004 1.90658 A13 1.90662 0.00001 0.00001 0.00001 0.00002 1.90664 A14 1.90651 0.00001 0.00008 0.00000 0.00009 1.90659 A15 2.00344 -0.00001 -0.00005 -0.00001 -0.00006 2.00338 A16 1.86187 0.00000 0.00002 0.00006 0.00008 1.86195 A17 1.89012 -0.00001 -0.00010 0.00000 -0.00010 1.89002 A18 1.89010 0.00000 0.00004 -0.00006 -0.00002 1.89008 A19 1.99189 -0.00001 -0.00010 0.00007 -0.00003 1.99186 A20 2.21838 0.00001 0.00009 -0.00006 0.00003 2.21842 A21 2.07291 0.00000 0.00001 -0.00002 -0.00001 2.07290 A22 2.14510 0.00001 0.00003 0.00001 0.00004 2.14514 A23 2.11428 -0.00001 -0.00002 -0.00003 -0.00005 2.11423 A24 2.02381 0.00000 -0.00001 0.00002 0.00001 2.02382 D1 -3.14137 -0.00001 -0.00019 -0.00009 -0.00028 3.14154 D2 -0.00016 0.00000 0.00011 -0.00001 0.00009 -0.00007 D3 -0.00032 0.00002 0.00025 0.00008 0.00033 0.00001 D4 3.14089 0.00003 0.00054 0.00015 0.00070 3.14159 D5 2.13690 0.00000 -0.00094 -0.00026 -0.00120 2.13570 D6 -2.13357 -0.00001 -0.00094 -0.00024 -0.00118 -2.13475 D7 0.00181 -0.00001 -0.00106 -0.00029 -0.00135 0.00046 D8 -1.00505 0.00001 -0.00066 -0.00018 -0.00085 -1.00590 D9 1.00766 0.00000 -0.00066 -0.00017 -0.00083 1.00683 D10 -3.14015 0.00000 -0.00078 -0.00021 -0.00099 -3.14114 D11 -1.01552 0.00000 0.00005 0.00007 0.00012 -1.01539 D12 1.01502 0.00001 0.00013 0.00015 0.00028 1.01530 D13 3.14129 0.00001 0.00022 0.00006 0.00028 3.14157 D14 3.14152 -0.00001 -0.00003 0.00004 0.00001 3.14154 D15 -1.11112 0.00000 0.00005 0.00012 0.00017 -1.11095 D16 1.01514 0.00000 0.00014 0.00004 0.00017 1.01531 D17 1.11097 -0.00001 -0.00013 0.00004 -0.00010 1.11087 D18 3.14150 0.00000 -0.00005 0.00012 0.00006 3.14157 D19 -1.01542 0.00000 0.00003 0.00003 0.00006 -1.01535 D20 3.14112 0.00000 -0.00068 0.00054 -0.00014 3.14099 D21 -0.00043 0.00000 -0.00068 0.00046 -0.00022 -0.00065 D22 1.00580 0.00000 -0.00058 0.00053 -0.00004 1.00576 D23 -2.13576 0.00000 -0.00058 0.00045 -0.00012 -2.13588 D24 -1.00690 0.00001 -0.00058 0.00049 -0.00008 -1.00698 D25 2.13473 0.00000 -0.00057 0.00041 -0.00016 2.13457 D26 -0.00009 0.00000 0.00007 0.00008 0.00015 0.00006 D27 3.14135 0.00001 0.00017 0.00012 0.00029 -3.14154 D28 3.14154 0.00000 0.00007 0.00000 0.00006 -3.14159 D29 -0.00021 0.00001 0.00018 0.00004 0.00021 0.00001 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002606 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-4.888334D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469017 0.372663 1.283321 2 1 0 2.548794 -0.696733 1.301051 3 1 0 3.361205 0.914544 1.533449 4 6 0 1.354058 1.001713 0.976219 5 1 0 1.348835 2.078484 0.979282 6 6 0 0.025649 0.377455 0.604554 7 1 0 -0.726851 0.736541 1.301545 8 1 0 -0.259855 0.742823 -0.378301 9 6 0 0.015866 -1.157297 0.596052 10 1 0 0.768326 -1.516394 -0.100980 11 1 0 0.301393 -1.522680 1.578893 12 6 0 -1.312555 -1.781524 0.224421 13 1 0 -1.307314 -2.858295 0.221204 14 6 0 -2.427552 -1.152432 -0.082452 15 1 0 -2.507341 -0.083032 -0.099974 16 1 0 -3.319772 -1.694280 -0.332540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072514 0.000000 3 H 1.073405 1.819405 0.000000 4 C 1.316492 2.101816 2.084884 0.000000 5 H 2.063268 3.040603 2.389872 1.076788 0.000000 6 C 2.535902 2.829355 3.503890 1.514102 2.187406 7 H 3.216568 3.575489 4.098495 2.122812 2.492616 8 H 3.216326 3.575060 4.098335 2.122843 2.492971 9 C 2.971711 2.669244 4.045062 2.568386 3.520504 10 H 2.894335 2.409896 3.912012 2.800768 3.798303 11 H 2.894525 2.410434 3.912105 2.800692 3.798032 12 C 4.479071 4.152821 5.552150 3.927141 4.748944 13 H 5.082111 4.550602 6.144214 4.748958 5.656995 14 C 5.307320 5.185148 6.355567 4.479029 5.082047 15 H 5.185104 5.282424 6.172768 4.152742 4.550499 16 H 6.355575 6.172826 7.411027 5.552109 6.144144 6 7 8 9 10 6 C 0.000000 7 H 1.086736 0.000000 8 H 1.086743 1.743562 0.000000 9 C 1.534807 2.153130 2.153101 0.000000 10 H 2.153140 3.046037 2.497624 1.086738 0.000000 11 H 2.153110 2.497655 3.045998 1.086741 1.743570 12 C 2.568361 2.800696 2.800674 1.514091 2.122792 13 H 3.520486 3.798278 3.797976 2.187398 2.492545 14 C 2.971654 2.894141 2.894551 2.535880 3.216590 15 H 2.669166 2.409586 2.410538 2.829324 3.575545 16 H 4.045005 3.911824 3.912116 3.503871 4.098513 11 12 13 14 15 11 H 0.000000 12 C 2.122834 0.000000 13 H 2.493015 1.076788 0.000000 14 C 3.216254 1.316490 2.063276 0.000000 15 H 3.574936 2.101814 3.040610 1.072516 0.000000 16 H 4.098275 2.084882 2.389885 1.073405 1.819409 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 2.611507 0.471184 -0.000034 2 1 0 2.199970 1.461601 0.000096 3 1 0 3.683031 0.407671 -0.000226 4 6 0 1.865297 -0.613399 -0.000028 5 1 0 2.349180 -1.575339 -0.000216 6 6 0 0.352728 -0.681515 0.000231 7 1 0 0.036698 -1.248574 -0.871299 8 1 0 0.036930 -1.247945 0.872263 9 6 0 -0.352749 0.681545 -0.000126 10 1 0 -0.036768 1.248591 0.871433 11 1 0 -0.036941 1.247996 -0.872137 12 6 0 -1.865306 0.613399 0.000098 13 1 0 -2.349210 1.575329 0.000439 14 6 0 -2.611475 -0.471211 -0.000127 15 1 0 -2.199897 -1.461612 -0.000460 16 1 0 -3.683001 -0.407737 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614314 1.6763790 1.4871744 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 217.1846100537 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) = -231.689070663 A.U. after 7 cycles Convg = 0.8964D-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 0.000002774 -0.000001797 0.000006787 2 1 0.000000174 0.000001356 -0.000002185 3 1 0.000000975 -0.000000435 -0.000000850 4 6 -0.000007491 -0.000001261 -0.000002935 5 1 0.000001185 -0.000001667 -0.000002630 6 6 0.000009953 -0.000006342 -0.000000469 7 1 -0.000002155 -0.000003335 0.000001837 8 1 -0.000001899 0.000000605 0.000000305 9 6 -0.000004198 0.000007457 -0.000003288 10 1 0.000004530 0.000006041 0.000001278 11 1 0.000002741 -0.000001091 0.000000797 12 6 0.000004676 -0.000000851 0.000005637 13 1 -0.000002412 0.000002336 0.000001283 14 6 -0.000007763 0.000001487 -0.000004374 15 1 -0.000000335 -0.000003396 -0.000000262 16 1 -0.000000755 0.000000892 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009953 RMS 0.000003595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012852 RMS 0.000002934 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.63D-08 DEPred=-4.89D-08 R= 9.48D-01 Trust test= 9.48D-01 RLast= 2.90D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00188 0.00493 0.00581 0.01718 0.01958 Eigenvalues --- 0.03191 0.03199 0.03273 0.03824 0.03940 Eigenvalues --- 0.05014 0.05184 0.05340 0.09455 0.09755 Eigenvalues --- 0.13237 0.13382 0.15981 0.16000 0.16004 Eigenvalues --- 0.16030 0.16098 0.16654 0.21993 0.22025 Eigenvalues --- 0.22469 0.25232 0.28932 0.32087 0.34470 Eigenvalues --- 0.35351 0.35371 0.35595 0.36041 0.36370 Eigenvalues --- 0.36653 0.36707 0.36806 0.36824 0.37683 Eigenvalues --- 0.62975 0.63508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.35447777D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93502 0.06387 0.00269 -0.00719 0.00560 Iteration 1 RMS(Cart)= 0.00012931 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02676 0.00000 0.00000 -0.00001 0.00000 2.02675 R2 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R3 2.48781 0.00000 0.00000 0.00001 0.00001 2.48782 R4 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R5 2.86124 0.00000 0.00000 -0.00002 -0.00002 2.86122 R6 2.05363 0.00000 0.00000 0.00001 0.00000 2.05364 R7 2.05365 0.00000 0.00000 0.00000 0.00000 2.05364 R8 2.90036 -0.00001 -0.00001 -0.00002 -0.00003 2.90034 R9 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R10 2.05364 0.00000 0.00000 0.00000 0.00000 2.05365 R11 2.86122 0.00001 0.00000 0.00000 0.00001 2.86122 R12 2.03484 0.00000 0.00000 0.00000 0.00000 2.03483 R13 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R14 2.02676 0.00000 0.00000 -0.00001 -0.00001 2.02675 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A1 2.02381 0.00000 0.00000 0.00000 0.00000 2.02381 A2 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A3 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A4 2.07289 0.00000 0.00000 -0.00001 -0.00001 2.07288 A5 2.21844 0.00000 0.00000 0.00001 0.00001 2.21845 A6 1.99186 0.00000 0.00000 0.00000 0.00000 1.99186 A7 1.89004 0.00000 0.00000 0.00002 0.00002 1.89006 A8 1.89008 0.00000 0.00001 -0.00001 0.00000 1.89008 A9 2.00340 0.00000 -0.00001 0.00000 -0.00002 2.00338 A10 1.86194 0.00000 0.00000 0.00000 0.00001 1.86195 A11 1.90663 0.00000 -0.00001 -0.00001 -0.00002 1.90661 A12 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A13 1.90664 -0.00001 -0.00001 -0.00003 -0.00004 1.90660 A14 1.90659 0.00000 0.00000 0.00000 0.00000 1.90659 A15 2.00338 0.00000 0.00000 0.00002 0.00001 2.00339 A16 1.86195 0.00000 0.00000 -0.00001 -0.00001 1.86194 A17 1.89002 0.00000 0.00002 0.00002 0.00004 1.89006 A18 1.89008 0.00000 0.00000 0.00000 0.00001 1.89009 A19 1.99186 0.00000 -0.00001 0.00000 -0.00001 1.99185 A20 2.21842 0.00001 0.00001 0.00003 0.00003 2.21845 A21 2.07290 -0.00001 0.00000 -0.00003 -0.00003 2.07288 A22 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A23 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A24 2.02382 0.00000 0.00000 -0.00001 -0.00001 2.02381 D1 3.14154 0.00000 0.00000 0.00006 0.00005 3.14159 D2 -0.00007 0.00000 0.00001 0.00004 0.00005 -0.00001 D3 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 2.13570 0.00000 -0.00012 -0.00016 -0.00028 2.13543 D6 -2.13475 0.00000 -0.00010 -0.00015 -0.00026 -2.13500 D7 0.00046 0.00000 -0.00010 -0.00016 -0.00026 0.00020 D8 -1.00590 0.00000 -0.00010 -0.00017 -0.00028 -1.00617 D9 1.00683 0.00000 -0.00009 -0.00016 -0.00025 1.00658 D10 -3.14114 0.00000 -0.00009 -0.00017 -0.00026 -3.14140 D11 -1.01539 0.00000 0.00005 0.00005 0.00009 -1.01530 D12 1.01530 0.00000 0.00004 0.00002 0.00006 1.01536 D13 3.14157 0.00000 0.00004 0.00003 0.00007 -3.14155 D14 3.14154 0.00000 0.00006 0.00003 0.00009 -3.14156 D15 -1.11095 0.00000 0.00005 0.00000 0.00005 -1.11090 D16 1.01531 0.00000 0.00005 0.00002 0.00007 1.01538 D17 1.11087 0.00000 0.00006 0.00003 0.00009 1.11096 D18 3.14157 0.00000 0.00005 0.00000 0.00005 -3.14157 D19 -1.01535 0.00000 0.00005 0.00001 0.00006 -1.01529 D20 3.14099 0.00000 -0.00009 0.00026 0.00017 3.14116 D21 -0.00065 0.00000 -0.00010 0.00031 0.00021 -0.00044 D22 1.00576 0.00000 -0.00009 0.00028 0.00019 1.00595 D23 -2.13588 0.00000 -0.00010 0.00032 0.00023 -2.13565 D24 -1.00698 0.00000 -0.00010 0.00027 0.00018 -1.00680 D25 2.13457 0.00000 -0.00010 0.00032 0.00022 2.13478 D26 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00005 D27 -3.14154 0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D28 -3.14159 0.00000 -0.00001 0.00005 0.00003 -3.14155 D29 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-3.151753D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9559 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9077 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1364 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7677 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.107 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1252 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2913 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.2934 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7862 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6812 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2417 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.239 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2423 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2398 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.785 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6819 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2903 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2935 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1253 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.106 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7687 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9074 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1364 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9562 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9969 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0037 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0003 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0003 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.3668 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.3122 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0263 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.6338 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.6873 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.9742 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1778 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.1726 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0015 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0031 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.6528 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1731 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.6482 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0015 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.1755 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.9654 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.0373 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.6256 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.377 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.6958 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.3016 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0032 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.9969 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9996 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469017 0.372663 1.283321 2 1 0 2.548794 -0.696733 1.301051 3 1 0 3.361205 0.914544 1.533449 4 6 0 1.354058 1.001713 0.976219 5 1 0 1.348835 2.078484 0.979282 6 6 0 0.025649 0.377455 0.604554 7 1 0 -0.726851 0.736541 1.301545 8 1 0 -0.259855 0.742823 -0.378301 9 6 0 0.015866 -1.157297 0.596052 10 1 0 0.768326 -1.516394 -0.100980 11 1 0 0.301393 -1.522680 1.578893 12 6 0 -1.312555 -1.781524 0.224421 13 1 0 -1.307314 -2.858295 0.221204 14 6 0 -2.427552 -1.152432 -0.082452 15 1 0 -2.507341 -0.083032 -0.099974 16 1 0 -3.319772 -1.694280 -0.332540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072514 0.000000 3 H 1.073405 1.819405 0.000000 4 C 1.316492 2.101816 2.084884 0.000000 5 H 2.063268 3.040603 2.389872 1.076788 0.000000 6 C 2.535902 2.829355 3.503890 1.514102 2.187406 7 H 3.216568 3.575489 4.098495 2.122812 2.492616 8 H 3.216326 3.575060 4.098335 2.122843 2.492971 9 C 2.971711 2.669244 4.045062 2.568386 3.520504 10 H 2.894335 2.409896 3.912012 2.800768 3.798303 11 H 2.894525 2.410434 3.912105 2.800692 3.798032 12 C 4.479071 4.152821 5.552150 3.927141 4.748944 13 H 5.082111 4.550602 6.144214 4.748958 5.656995 14 C 5.307320 5.185148 6.355567 4.479029 5.082047 15 H 5.185104 5.282424 6.172768 4.152742 4.550499 16 H 6.355575 6.172826 7.411027 5.552109 6.144144 6 7 8 9 10 6 C 0.000000 7 H 1.086736 0.000000 8 H 1.086743 1.743562 0.000000 9 C 1.534807 2.153130 2.153101 0.000000 10 H 2.153140 3.046037 2.497624 1.086738 0.000000 11 H 2.153110 2.497655 3.045998 1.086741 1.743570 12 C 2.568361 2.800696 2.800674 1.514091 2.122792 13 H 3.520486 3.798278 3.797976 2.187398 2.492545 14 C 2.971654 2.894141 2.894551 2.535880 3.216590 15 H 2.669166 2.409586 2.410538 2.829324 3.575545 16 H 4.045005 3.911824 3.912116 3.503871 4.098513 11 12 13 14 15 11 H 0.000000 12 C 2.122834 0.000000 13 H 2.493015 1.076788 0.000000 14 C 3.216254 1.316490 2.063276 0.000000 15 H 3.574936 2.101814 3.040610 1.072516 0.000000 16 H 4.098275 2.084882 2.389885 1.073405 1.819409 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 2.611507 0.471184 -0.000034 2 1 0 2.199970 1.461601 0.000096 3 1 0 3.683031 0.407671 -0.000226 4 6 0 1.865297 -0.613399 -0.000028 5 1 0 2.349180 -1.575339 -0.000216 6 6 0 0.352728 -0.681515 0.000231 7 1 0 0.036698 -1.248574 -0.871299 8 1 0 0.036930 -1.247945 0.872263 9 6 0 -0.352749 0.681545 -0.000126 10 1 0 -0.036768 1.248591 0.871433 11 1 0 -0.036941 1.247996 -0.872137 12 6 0 -1.865306 0.613399 0.000098 13 1 0 -2.349210 1.575329 0.000439 14 6 0 -2.611475 -0.471211 -0.000127 15 1 0 -2.199897 -1.461612 -0.000460 16 1 0 -3.683001 -0.407737 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614314 1.6763790 1.4871744 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10122 -1.05053 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40717 0.40768 0.52210 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89157 0.89316 0.92651 Alpha virt. eigenvalues -- 0.95010 0.98936 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08905 1.09258 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46120 Alpha virt. eigenvalues -- 1.48548 1.51030 1.51821 1.63342 1.65238 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00390 2.02911 2.21539 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208948 0.399105 0.397390 0.547285 -0.044729 -0.070121 2 H 0.399105 0.465836 -0.022283 -0.051207 0.002247 -0.002793 3 H 0.397390 -0.022283 0.465047 -0.051215 -0.002738 0.002532 4 C 0.547285 -0.051207 -0.051215 5.232691 0.404359 0.277198 5 H -0.044729 0.002247 -0.002738 0.404359 0.462466 -0.042503 6 C -0.070121 -0.002793 0.002532 0.277198 -0.042503 5.433057 7 H 0.000965 0.000052 -0.000051 -0.048092 -0.000716 0.384250 8 H 0.000961 0.000052 -0.000051 -0.048082 -0.000713 0.384243 9 C -0.005776 0.000772 0.000057 -0.068926 0.002376 0.253799 10 H 0.000897 0.000415 -0.000017 -0.000254 -0.000004 -0.043986 11 H 0.000899 0.000414 -0.000017 -0.000249 -0.000004 -0.043993 12 C 0.000026 0.000024 0.000000 0.003223 -0.000038 -0.068930 13 H 0.000003 0.000004 0.000000 -0.000038 0.000000 0.002377 14 C -0.000006 -0.000001 0.000000 0.000026 0.000003 -0.005778 15 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000771 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C 0.000965 0.000961 -0.005776 0.000897 0.000899 0.000026 2 H 0.000052 0.000052 0.000772 0.000415 0.000414 0.000024 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 C -0.048092 -0.048082 -0.068926 -0.000254 -0.000249 0.003223 5 H -0.000716 -0.000713 0.002376 -0.000004 -0.000004 -0.000038 6 C 0.384250 0.384243 0.253799 -0.043986 -0.043993 -0.068930 7 H 0.508638 -0.029542 -0.043987 0.003388 -0.002965 -0.000254 8 H -0.029542 0.508614 -0.043994 -0.002966 0.003388 -0.000249 9 C -0.043987 -0.043994 5.433064 0.384252 0.384243 0.277192 10 H 0.003388 -0.002966 0.384252 0.508638 -0.029540 -0.048094 11 H -0.002965 0.003388 0.384243 -0.029540 0.508611 -0.048083 12 C -0.000254 -0.000249 0.277192 -0.048094 -0.048083 5.232706 13 H -0.000004 -0.000004 -0.042504 -0.000717 -0.000712 0.404360 14 C 0.000896 0.000899 -0.070125 0.000966 0.000960 0.547284 15 H 0.000416 0.000413 -0.002793 0.000052 0.000052 -0.051208 16 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051215 13 14 15 16 1 C 0.000003 -0.000006 -0.000001 0.000000 2 H 0.000004 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 0.000026 0.000024 0.000000 5 H 0.000000 0.000003 0.000004 0.000000 6 C 0.002377 -0.005778 0.000771 0.000057 7 H -0.000004 0.000896 0.000416 -0.000017 8 H -0.000004 0.000899 0.000413 -0.000017 9 C -0.042504 -0.070125 -0.002793 0.002532 10 H -0.000717 0.000966 0.000052 -0.000051 11 H -0.000712 0.000960 0.000052 -0.000051 12 C 0.404360 0.547284 -0.051208 -0.051215 13 H 0.462462 -0.044727 0.002247 -0.002737 14 C -0.044727 5.208951 0.399107 0.397390 15 H 0.002247 0.399107 0.465835 -0.022282 16 H -0.002737 0.397390 -0.022282 0.465046 Mulliken atomic charges: 1 1 C -0.435843 2 H 0.207362 3 H 0.211345 4 C -0.196743 5 H 0.219989 6 C -0.460181 7 H 0.227022 8 H 0.227047 9 C -0.460182 10 H 0.227021 11 H 0.227048 12 C -0.196743 13 H 0.219991 14 C -0.435843 15 H 0.207363 16 H 0.211345 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017136 4 C 0.023246 6 C -0.006111 9 C -0.006113 12 C 0.023248 14 C -0.017135 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3123 YY= -35.9382 ZZ= -42.4109 XY= -0.3893 XZ= -0.0009 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5748 YY= 2.9489 ZZ= -3.5237 XY= -0.3893 XZ= -0.0009 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0001 ZZZ= 0.0005 XYY= -0.0001 XXY= 0.0001 XXZ= -0.0010 XZZ= -0.0001 YZZ= 0.0001 YYZ= -0.0002 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4158 YYYY= -164.3786 ZZZZ= -56.7000 XXXY= 0.1439 XXXZ= -0.0178 YYYX= -3.2407 YYYZ= 0.0065 ZZZX= -0.0006 ZZZY= -0.0016 XXYY= -168.3125 XXZZ= -184.6210 YYZZ= -37.7091 XXYZ= 0.0071 YYXZ= -0.0008 ZZXY= -0.1450 N-N= 2.171846100537D+02 E-N=-9.725153118111D+02 KE= 2.312755079769D+02 1|1|UNPC-CHWS-278|FOpt|RHF|3-21G|C6H10|DK2710|29-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,2.4690171286,0.372 6625365,1.2833205812|H,2.5487938034,-0.6967334585,1.3010509692|H,3.361 2045923,0.914544213,1.5334490674|C,1.3540575278,1.0017130659,0.9762189 803|H,1.3488346749,2.0784838207,0.9792819239|C,0.0256485359,0.37745458 6,0.6045535188|H,-0.7268505088,0.7365406147,1.3015453296|H,-0.25985541 94,0.7428225542,-0.3783009988|C,0.0158661994,-1.1572972007,0.596052277 7|H,0.7683258984,-1.5163942616,-0.1009796249|H,0.3013934519,-1.5226795 198,1.578892513|C,-1.312555191,-1.7815241627,0.2244206041|H,-1.3073135 028,-2.8582949857,0.2212043455|C,-2.4275522323,-1.1524324499,-0.082451 9321|H,-2.5073413752,-0.0830322061,-0.0999744062|H,-3.3197716931,-1.69 42800959,-0.3325401887||Version=EM64W-G09RevC.01|State=1-A|HF=-231.689 0707|RMSD=8.964e-009|RMSF=3.595e-006|Dipole=-0.0000078,-0.0000079,0.00 00097|Quadrupole=0.3292868,2.0640737,-2.3933605,-0.5273436,0.8170623,- 0.1265031|PG=C01 [X(C6H10)]||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 21:09:06 2012.