Entering Link 1 = C:\G09W\l1.exe PID= 6004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 05-Feb-2014 ****************************************** %chk=F:\CompPHYS\Aditional part1\JG_Cope_OPT_HF3-21G_anti1.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.1863 -0.17196 -1.34859 C 1.43226 -0.67817 -0.59831 H -0.74769 -0.68268 -1.24026 C 1.06239 -1.92268 0.22993 H 1.79259 0.08997 0.05364 H 2.19463 -0.93332 -1.30442 C 1.96481 -1.9971 1.47559 H 0.03874 -1.85711 0.53448 H 1.20203 -2.80124 -0.36466 H 2.95748 -1.59915 1.44164 C 0.27277 0.92036 -2.14604 H 1.20676 1.43108 -2.25437 H -0.59293 1.27207 -2.66734 C 1.5017 -2.5666 2.61478 H 0.50903 -2.96455 2.64874 H 2.12871 -2.61831 3.48028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -120.0 estimate D2E/DX2 ! ! D3 D(3,1,2,6) 120.0 estimate D2E/DX2 ! ! D4 D(11,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 60.0 estimate D2E/DX2 ! ! D6 D(11,1,2,6) -60.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 179.9999 estimate D2E/DX2 ! ! D9 D(3,1,11,12) 180.0 estimate D2E/DX2 ! ! D10 D(3,1,11,13) -0.0001 estimate D2E/DX2 ! ! D11 D(1,2,4,7) -150.41 estimate D2E/DX2 ! ! D12 D(1,2,4,8) -30.41 estimate D2E/DX2 ! ! D13 D(1,2,4,9) 89.59 estimate D2E/DX2 ! ! D14 D(5,2,4,7) -30.41 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 89.59 estimate D2E/DX2 ! ! D16 D(5,2,4,9) -150.41 estimate D2E/DX2 ! ! D17 D(6,2,4,7) 89.59 estimate D2E/DX2 ! ! D18 D(6,2,4,8) -150.41 estimate D2E/DX2 ! ! D19 D(6,2,4,9) -30.41 estimate D2E/DX2 ! ! D20 D(2,4,7,10) -30.0 estimate D2E/DX2 ! ! D21 D(2,4,7,14) 150.0 estimate D2E/DX2 ! ! D22 D(8,4,7,10) -150.0 estimate D2E/DX2 ! ! D23 D(8,4,7,14) 30.0 estimate D2E/DX2 ! ! D24 D(9,4,7,10) 90.0 estimate D2E/DX2 ! ! D25 D(9,4,7,14) -90.0 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186297 -0.171959 -1.348588 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 -0.747686 -0.682685 -1.240255 4 6 0 1.062387 -1.922679 0.229928 5 1 0 1.792594 0.089968 0.053637 6 1 0 2.194633 -0.933319 -1.304418 7 6 0 1.964814 -1.997098 1.475595 8 1 0 0.038743 -1.857110 0.534485 9 1 0 1.202026 -2.801237 -0.364663 10 1 0 2.957480 -1.599151 1.441642 11 6 0 0.272773 0.920357 -2.146042 12 1 0 1.206755 1.431083 -2.254375 13 1 0 -0.592932 1.272071 -2.667342 14 6 0 1.501698 -2.566603 2.614785 15 1 0 0.509032 -2.964549 2.648738 16 1 0 2.128709 -2.618310 3.480280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 2.641096 0.000000 5 H 2.148263 1.070000 2.953671 2.148263 0.000000 6 H 2.148263 1.070000 2.953671 2.148263 1.747303 7 C 3.803980 2.514809 4.057238 1.540000 2.531298 8 H 2.531298 2.148263 2.268799 1.070000 2.664268 9 H 2.985451 2.148263 3.009369 1.070000 2.980405 10 H 4.183505 2.708485 4.664840 2.272510 2.477224 11 C 1.355200 2.509019 2.105120 3.788348 2.799641 12 H 2.105120 2.691159 3.052261 4.176161 2.732895 13 H 2.105120 3.490808 2.425200 4.619597 3.806813 14 C 4.813826 3.727598 4.844606 2.509019 3.701550 15 H 4.886853 4.077159 4.680867 2.691159 4.208582 16 H 5.751136 4.569911 5.856941 3.490808 4.380597 6 7 8 9 10 6 H 0.000000 7 C 2.985451 0.000000 8 H 2.980405 2.148263 0.000000 9 H 2.314633 2.148263 1.747303 0.000000 10 H 2.926792 1.070000 3.067328 2.790944 0.000000 11 C 2.799641 4.948818 3.867082 4.229313 5.140724 12 H 2.732895 5.122475 4.467013 4.635037 5.089979 13 H 3.806812 5.864593 4.521336 5.011590 6.142726 14 C 4.302084 1.355200 2.640315 3.003658 2.105120 15 H 4.753377 2.105120 2.432624 3.096368 3.052261 16 H 5.073153 2.105120 3.691219 3.959267 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.027821 6.306917 6.857387 0.000000 15 H 6.175616 6.621852 6.886507 1.070000 0.000000 16 H 6.900882 7.080527 7.767603 1.070000 1.853294 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 1.818284 -0.443847 -0.028432 2 6 0 0.626371 0.503122 0.204363 3 1 0 1.680098 -1.503070 0.033620 4 6 0 -0.636247 -0.325412 0.505906 5 1 0 0.463998 1.094350 -0.672555 6 1 0 0.837870 1.145522 1.033514 7 6 0 -1.881007 0.441039 0.021422 8 1 0 -0.575912 -1.265187 -0.002111 9 1 0 -0.708989 -0.493840 1.560060 10 1 0 -1.880193 1.510992 0.011417 11 6 0 3.042186 0.064372 -0.311884 12 1 0 3.180372 1.123595 -0.373937 13 1 0 3.870334 -0.593587 -0.473630 14 6 0 -2.977428 -0.239625 -0.392251 15 1 0 -2.978242 -1.309578 -0.382247 16 1 0 -3.842294 0.292909 -0.728873 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9579952 1.3367795 1.3005875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2619014832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.675296008 A.U. after 11 cycles Convg = 0.6651D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17777 -11.17720 -11.16538 -11.16463 -11.15950 Alpha occ. eigenvalues -- -11.15887 -1.09384 -1.04131 -0.97179 -0.85522 Alpha occ. eigenvalues -- -0.77472 -0.75175 -0.64474 -0.63107 -0.61415 Alpha occ. eigenvalues -- -0.59127 -0.55708 -0.51857 -0.49964 -0.49056 Alpha occ. eigenvalues -- -0.46016 -0.35360 -0.35040 Alpha virt. eigenvalues -- 0.16829 0.18726 0.28303 0.29572 0.30077 Alpha virt. eigenvalues -- 0.31465 0.32140 0.34527 0.36024 0.37781 Alpha virt. eigenvalues -- 0.39309 0.41335 0.45961 0.48462 0.52837 Alpha virt. eigenvalues -- 0.56700 0.57665 0.89164 0.89989 0.94917 Alpha virt. eigenvalues -- 0.95813 0.99259 1.00754 1.03798 1.05167 Alpha virt. eigenvalues -- 1.06741 1.09270 1.10134 1.10914 1.14276 Alpha virt. eigenvalues -- 1.17701 1.20430 1.31383 1.32959 1.33815 Alpha virt. eigenvalues -- 1.36508 1.38800 1.40159 1.42350 1.43597 Alpha virt. eigenvalues -- 1.44426 1.47881 1.53604 1.62787 1.66090 Alpha virt. eigenvalues -- 1.74592 1.75485 2.02245 2.02999 2.18188 Alpha virt. eigenvalues -- 2.61177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281216 0.272068 0.399573 -0.073977 -0.044644 -0.043803 2 C 0.272068 5.473972 -0.032890 0.223046 0.390304 0.386209 3 H 0.399573 -0.032890 0.445958 -0.003506 0.001543 0.001562 4 C -0.073977 0.223046 -0.003506 5.457247 -0.046290 -0.041420 5 H -0.044644 0.390304 0.001543 -0.046290 0.482609 -0.022837 6 H -0.043803 0.386209 0.001562 -0.041420 -0.022837 0.486982 7 C 0.004519 -0.079519 0.000077 0.276135 -0.002569 0.001140 8 H -0.003265 -0.047027 0.002798 0.395865 0.000782 0.002915 9 H 0.001388 -0.044733 0.000353 0.383088 0.003053 -0.003784 10 H 0.000048 -0.002244 0.000002 -0.032688 0.001213 0.000539 11 C 0.539413 -0.089096 -0.039174 0.003841 -0.001976 -0.001618 12 H -0.054638 -0.001208 0.001969 0.000010 0.000722 0.000757 13 H -0.050033 0.002563 -0.001352 -0.000070 -0.000011 -0.000017 14 C -0.000107 0.003238 -0.000004 -0.085949 0.000425 -0.000043 15 H 0.000000 0.000021 0.000000 -0.001529 0.000013 -0.000001 16 H 0.000001 -0.000076 0.000000 0.002680 -0.000010 0.000001 7 8 9 10 11 12 1 C 0.004519 -0.003265 0.001388 0.000048 0.539413 -0.054638 2 C -0.079519 -0.047027 -0.044733 -0.002244 -0.089096 -0.001208 3 H 0.000077 0.002798 0.000353 0.000002 -0.039174 0.001969 4 C 0.276135 0.395865 0.383088 -0.032688 0.003841 0.000010 5 H -0.002569 0.000782 0.003053 0.001213 -0.001976 0.000722 6 H 0.001140 0.002915 -0.003784 0.000539 -0.001618 0.000757 7 C 5.279128 -0.045598 -0.044848 0.398596 -0.000093 0.000000 8 H -0.045598 0.485788 -0.022236 0.001693 0.000265 0.000006 9 H -0.044848 -0.022236 0.492656 0.001076 -0.000082 0.000000 10 H 0.398596 0.001693 0.001076 0.446877 0.000000 0.000000 11 C -0.000093 0.000265 -0.000082 0.000000 5.219630 0.400687 12 H 0.000000 0.000006 0.000000 0.000000 0.400687 0.463534 13 H 0.000000 -0.000006 0.000001 0.000000 0.393713 -0.018969 14 C 0.541165 -0.000291 -0.001122 -0.038793 0.000000 0.000000 15 H -0.054246 0.001576 0.000277 0.001977 0.000000 0.000000 16 H -0.050868 0.000064 -0.000061 -0.001286 0.000000 0.000000 13 14 15 16 1 C -0.050033 -0.000107 0.000000 0.000001 2 C 0.002563 0.003238 0.000021 -0.000076 3 H -0.001352 -0.000004 0.000000 0.000000 4 C -0.000070 -0.085949 -0.001529 0.002680 5 H -0.000011 0.000425 0.000013 -0.000010 6 H -0.000017 -0.000043 -0.000001 0.000001 7 C 0.000000 0.541165 -0.054246 -0.050868 8 H -0.000006 -0.000291 0.001576 0.000064 9 H 0.000001 -0.001122 0.000277 -0.000061 10 H 0.000000 -0.038793 0.001977 -0.001286 11 C 0.393713 0.000000 0.000000 0.000000 12 H -0.018969 0.000000 0.000000 0.000000 13 H 0.463982 0.000000 0.000000 0.000000 14 C 0.000000 5.213077 0.400370 0.393544 15 H 0.000000 0.400370 0.463487 -0.018965 16 H 0.000000 0.393544 -0.018965 0.465234 Mulliken atomic charges: 1 1 C -0.227759 2 C -0.454627 3 H 0.223091 4 C -0.456484 5 H 0.237672 6 H 0.233417 7 C -0.223020 8 H 0.226672 9 H 0.234977 10 H 0.222990 11 C -0.425510 12 H 0.207130 13 H 0.210198 14 C -0.425510 15 H 0.207018 16 H 0.209743 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004668 2 C 0.016463 4 C 0.005165 7 C -0.000029 11 C -0.008181 14 C -0.008749 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 933.3269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0842 Z= 0.1785 Tot= 0.1974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6786 YY= -35.9076 ZZ= -41.9473 XY= -0.0639 XZ= 0.3493 YZ= -0.0639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5008 YY= 3.2702 ZZ= -2.7695 XY= -0.0639 XZ= 0.3493 YZ= -0.0639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8349 YYY= -0.5355 ZZZ= 3.7969 XYY= 0.1098 XXY= 0.1918 XXZ= -8.0621 XZZ= -0.8811 YZZ= 0.8932 YYZ= -0.6751 XYZ= 0.3445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.6557 YYYY= -106.2468 ZZZZ= -81.5827 XXXY= -7.7647 XXXZ= 8.2336 YYYX= 0.2713 YYYZ= 0.5670 ZZZX= -0.1014 ZZZY= -0.6295 XXYY= -187.1544 XXZZ= -218.9381 YYZZ= -32.9675 XXYZ= -0.7224 YYXZ= 0.5695 ZZXY= 1.4345 N-N= 2.112619014832D+02 E-N=-9.606114330419D+02 KE= 2.311434884142D+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 0.025803064 0.048822698 -0.031852013 2 6 -0.033740789 -0.008671818 -0.006213786 3 1 -0.000591179 -0.003262009 0.002127046 4 6 0.031733255 0.012000756 0.015380073 5 1 0.002575975 0.008105312 0.004176648 6 1 0.008494025 0.000374060 -0.005557597 7 6 -0.038963454 -0.031973474 0.035755129 8 1 -0.007166827 -0.002368681 0.004930112 9 1 -0.001410307 -0.009241750 -0.005930204 10 1 0.002474516 0.001095867 -0.004250466 11 6 -0.012058330 -0.044411737 0.029803520 12 1 0.000128228 0.004241750 -0.003287868 13 1 0.001169389 0.004865552 -0.002945734 14 6 0.025676107 0.024740720 -0.041256281 15 1 -0.001448509 -0.001674936 0.004708651 16 1 -0.002675163 -0.002642311 0.004412770 ------------------------------------------------------------------- Cartesian Forces: Max 0.048822698 RMS 0.018854228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043012176 RMS 0.009388333 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.71644098D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06933699 RMS(Int)= 0.00192956 Iteration 2 RMS(Cart)= 0.00274671 RMS(Int)= 0.00027023 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00027022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00532 0.00000 -0.01760 -0.01760 2.89258 R2 2.02201 0.00229 0.00000 0.00588 0.00588 2.02788 R3 2.56096 -0.04301 0.00000 -0.07730 -0.07730 2.48366 R4 2.91018 0.01355 0.00000 0.04483 0.04483 2.95500 R5 2.02201 0.00923 0.00000 0.02370 0.02370 2.04571 R6 2.02201 0.00963 0.00000 0.02473 0.02473 2.04673 R7 2.91018 -0.00876 0.00000 -0.02896 -0.02896 2.88121 R8 2.02201 0.00811 0.00000 0.02083 0.02083 2.04284 R9 2.02201 0.01070 0.00000 0.02747 0.02747 2.04948 R10 2.02201 0.00284 0.00000 0.00729 0.00729 2.02929 R11 2.56096 -0.04296 0.00000 -0.07720 -0.07720 2.48375 R12 2.02201 0.00247 0.00000 0.00634 0.00634 2.02835 R13 2.02201 0.00209 0.00000 0.00536 0.00536 2.02737 R14 2.02201 0.00212 0.00000 0.00543 0.00543 2.02744 R15 2.02201 0.00213 0.00000 0.00547 0.00547 2.02747 A1 2.09440 -0.01091 0.00000 -0.05061 -0.05061 2.04378 A2 2.09440 0.01534 0.00000 0.06466 0.06466 2.15905 A3 2.09440 -0.00443 0.00000 -0.01405 -0.01405 2.08034 A4 1.91063 0.01667 0.00000 0.07838 0.07804 1.98868 A5 1.91063 -0.00524 0.00000 -0.01943 -0.02028 1.89036 A6 1.91063 -0.00602 0.00000 -0.02729 -0.02799 1.88264 A7 1.91063 -0.00341 0.00000 -0.00495 -0.00508 1.90555 A8 1.91063 -0.00303 0.00000 -0.00424 -0.00408 1.90655 A9 1.91063 0.00103 0.00000 -0.02248 -0.02309 1.88755 A10 1.91063 0.01330 0.00000 0.06339 0.06310 1.97373 A11 1.91063 -0.00144 0.00000 0.00555 0.00566 1.91629 A12 1.91063 -0.00275 0.00000 -0.00408 -0.00404 1.90659 A13 1.91063 -0.00528 0.00000 -0.02464 -0.02545 1.88518 A14 1.91063 -0.00423 0.00000 -0.01754 -0.01812 1.89252 A15 1.91063 0.00041 0.00000 -0.02268 -0.02313 1.88750 A16 2.09440 -0.01197 0.00000 -0.05624 -0.05624 2.03816 A17 2.09440 0.01586 0.00000 0.06688 0.06688 2.16127 A18 2.09440 -0.00389 0.00000 -0.01064 -0.01064 2.08376 A19 2.09440 0.00278 0.00000 0.01568 0.01567 2.11007 A20 2.09440 0.00408 0.00000 0.02304 0.02303 2.11743 A21 2.09440 -0.00686 0.00000 -0.03871 -0.03872 2.05568 A22 2.09440 0.00275 0.00000 0.01550 0.01549 2.10989 A23 2.09440 0.00408 0.00000 0.02302 0.02301 2.11741 A24 2.09440 -0.00682 0.00000 -0.03852 -0.03853 2.05587 D1 0.00000 0.00001 0.00000 0.00067 0.00077 0.00077 D2 -2.09440 -0.00281 0.00000 -0.02937 -0.02902 -2.12341 D3 2.09440 0.00282 0.00000 0.02676 0.02626 2.12066 D4 3.14159 -0.00011 0.00000 -0.00317 -0.00304 3.13855 D5 1.04720 -0.00292 0.00000 -0.03321 -0.03282 1.01437 D6 -1.04720 0.00271 0.00000 0.02293 0.02245 -1.02474 D7 0.00000 0.00014 0.00000 0.00393 0.00395 0.00395 D8 3.14159 0.00031 0.00000 0.00771 0.00773 -3.13386 D9 3.14159 0.00003 0.00000 0.00009 0.00007 -3.14153 D10 0.00000 0.00020 0.00000 0.00387 0.00385 0.00385 D11 -2.62515 -0.00132 0.00000 -0.06607 -0.06617 -2.69132 D12 -0.53075 -0.00054 0.00000 -0.05404 -0.05378 -0.58454 D13 1.56364 -0.00260 0.00000 -0.08091 -0.08105 1.48259 D14 -0.53075 0.00037 0.00000 -0.04490 -0.04481 -0.57556 D15 1.56364 0.00116 0.00000 -0.03286 -0.03242 1.53122 D16 -2.62515 -0.00091 0.00000 -0.05974 -0.05969 -2.68484 D17 1.56364 -0.00231 0.00000 -0.07806 -0.07835 1.48529 D18 -2.62515 -0.00152 0.00000 -0.06602 -0.06596 -2.69111 D19 -0.53075 -0.00358 0.00000 -0.09289 -0.09323 -0.62399 D20 -0.52360 -0.00051 0.00000 -0.03976 -0.03987 -0.56347 D21 2.61799 -0.00049 0.00000 -0.03895 -0.03906 2.57893 D22 -2.61799 -0.00365 0.00000 -0.07029 -0.06984 -2.68783 D23 0.52360 -0.00363 0.00000 -0.06947 -0.06903 0.45457 D24 1.57080 0.00167 0.00000 -0.01669 -0.01702 1.55378 D25 -1.57080 0.00170 0.00000 -0.01587 -0.01621 -1.58701 D26 0.00000 -0.00040 0.00000 -0.00921 -0.00921 -0.00922 D27 3.14159 -0.00008 0.00000 -0.00206 -0.00206 3.13953 D28 3.14159 -0.00038 0.00000 -0.00839 -0.00839 3.13321 D29 0.00000 -0.00006 0.00000 -0.00124 -0.00124 -0.00124 Item Value Threshold Converged? Maximum Force 0.043012 0.000450 NO RMS Force 0.009388 0.000300 NO Maximum Displacement 0.182105 0.001800 NO RMS Displacement 0.068665 0.001200 NO Predicted change in Energy=-9.492452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209563 -0.128945 -1.410254 2 6 0 1.387881 -0.647970 -0.582499 3 1 0 -0.715929 -0.666728 -1.333994 4 6 0 1.055100 -1.916324 0.269416 5 1 0 1.717181 0.146068 0.075499 6 1 0 2.197142 -0.878391 -1.264464 7 6 0 1.941220 -2.057986 1.502036 8 1 0 0.026636 -1.875848 0.599929 9 1 0 1.177895 -2.801696 -0.344798 10 1 0 2.947523 -1.692423 1.419063 11 6 0 0.275532 0.926019 -2.191328 12 1 0 1.187306 1.484053 -2.288069 13 1 0 -0.577191 1.260636 -2.749786 14 6 0 1.540988 -2.594276 2.633280 15 1 0 0.538658 -2.960188 2.745104 16 1 0 2.200082 -2.675386 3.475963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530685 0.000000 3 H 1.073109 2.234080 0.000000 4 C 2.594407 1.563721 2.696101 0.000000 5 H 2.134481 1.082542 2.927002 2.174722 0.000000 6 H 2.129177 1.083085 2.921578 2.175857 1.753676 7 C 3.898881 2.576745 4.127845 1.524673 2.634967 8 H 2.669451 2.181469 2.398631 1.081025 2.687213 9 H 3.035863 2.176955 3.020458 1.084538 3.026019 10 H 4.236264 2.744016 4.695984 2.225553 2.588234 11 C 1.314297 2.510596 2.062732 3.839518 2.797353 12 H 2.080457 2.737649 3.026289 4.256850 2.767206 13 H 2.084289 3.493052 2.395506 4.676861 3.806395 14 C 4.919423 3.762019 4.954632 2.506702 3.752702 15 H 5.038973 4.140106 4.844893 2.735945 4.261987 16 H 5.858468 4.608818 5.972731 3.488424 4.444879 6 7 8 9 10 6 H 0.000000 7 C 3.018354 0.000000 8 H 3.030178 2.124289 0.000000 9 H 2.362996 2.132268 1.753597 0.000000 10 H 2.902936 1.073856 3.039114 2.733730 0.000000 11 C 2.794200 5.031872 3.962767 4.256735 5.199106 12 H 2.765625 5.242072 4.580024 4.705745 5.189528 13 H 3.805067 5.952615 4.628469 5.036550 6.206728 14 C 4.308968 1.314346 2.635132 3.007292 2.065430 15 H 4.812596 2.079992 2.457588 3.159310 3.027911 16 H 5.069600 2.084366 3.692521 3.957150 2.399108 11 12 13 14 15 11 C 0.000000 12 H 1.073355 0.000000 13 H 1.072838 1.837538 0.000000 14 C 6.104973 6.401370 6.951577 0.000000 15 H 6.288100 6.745729 7.018140 1.072875 0.000000 16 H 6.985141 7.179883 7.871815 1.072893 1.837280 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 1.883529 -0.406617 -0.027318 2 6 0 0.642865 0.466771 0.175032 3 1 0 1.750383 -1.469039 0.044057 4 6 0 -0.663248 -0.343231 0.463459 5 1 0 0.500268 1.066414 -0.714908 6 1 0 0.838714 1.135221 1.004424 7 6 0 -1.930176 0.399780 0.054245 8 1 0 -0.638054 -1.281558 -0.072752 9 1 0 -0.721335 -0.561799 1.524155 10 1 0 -1.910718 1.470394 0.135329 11 6 0 3.079757 0.073801 -0.283469 12 1 0 3.243934 1.131710 -0.360706 13 1 0 3.922494 -0.574717 -0.425593 14 6 0 -3.018533 -0.194413 -0.381551 15 1 0 -3.061711 -1.261957 -0.479257 16 1 0 -3.889142 0.368783 -0.657141 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2174944 1.2934425 1.2611512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8000797151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.683949262 A.U. after 11 cycles Convg = 0.8728D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002951479 -0.004307248 0.003508728 2 6 -0.006198537 -0.003175554 0.000313243 3 1 -0.001211866 -0.002199201 0.001223811 4 6 0.005487587 0.004639034 0.001156835 5 1 0.000866515 0.000474545 0.001348400 6 1 0.003333097 -0.000154476 0.002140060 7 6 -0.002090881 0.002627296 -0.005717157 8 1 -0.002609967 -0.000287201 -0.000960749 9 1 -0.001938725 0.000192593 -0.002257623 10 1 0.002076546 -0.000065769 -0.002112234 11 6 -0.000076961 -0.001104616 0.000963179 12 1 -0.000274033 0.002680128 -0.002157356 13 1 0.001209063 0.001492744 -0.000860905 14 6 0.000609814 0.001725054 -0.000644775 15 1 -0.000719388 -0.001063346 0.003108186 16 1 -0.001413744 -0.001473983 0.000948355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006198537 RMS 0.002395963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008507306 RMS 0.002234523 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= -8.65D-03 DEPred=-9.49D-03 R= 9.12D-01 SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.7959D-01 Trust test= 9.12D-01 RLast= 3.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00240 0.01238 0.01243 Eigenvalues --- 0.02679 0.02681 0.02681 0.02683 0.03849 Eigenvalues --- 0.03929 0.05250 0.05265 0.09352 0.09577 Eigenvalues --- 0.12811 0.12892 0.14804 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.20998 0.22000 Eigenvalues --- 0.22017 0.24106 0.27968 0.28519 0.30541 Eigenvalues --- 0.36511 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37417 Eigenvalues --- 0.53930 0.58333 RFO step: Lambda=-3.33726882D-03 EMin= 2.36310759D-03 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.11522681 RMS(Int)= 0.00653882 Iteration 2 RMS(Cart)= 0.00945116 RMS(Int)= 0.00006831 Iteration 3 RMS(Cart)= 0.00005353 RMS(Int)= 0.00006319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89258 -0.00461 0.00000 -0.01680 -0.01680 2.87578 R2 2.02788 0.00223 0.00000 0.00620 0.00620 2.03408 R3 2.48366 0.00373 -0.00001 0.00144 0.00142 2.48508 R4 2.95500 -0.00851 0.00001 -0.02569 -0.02568 2.92933 R5 2.04571 0.00143 0.00000 0.00533 0.00534 2.05105 R6 2.04673 0.00118 0.00000 0.00474 0.00474 2.05148 R7 2.88121 -0.00463 0.00000 -0.01762 -0.01763 2.86359 R8 2.04284 0.00218 0.00000 0.00708 0.00708 2.04992 R9 2.04948 0.00090 0.00000 0.00422 0.00422 2.05370 R10 2.02929 0.00209 0.00000 0.00591 0.00592 2.03521 R11 2.48375 0.00373 -0.00001 0.00145 0.00144 2.48519 R12 2.02835 0.00136 0.00000 0.00395 0.00395 2.03230 R13 2.02737 -0.00005 0.00000 0.00024 0.00024 2.02761 R14 2.02744 0.00136 0.00000 0.00390 0.00390 2.03134 R15 2.02747 -0.00001 0.00000 0.00034 0.00034 2.02782 A1 2.04378 -0.00242 -0.00001 -0.01676 -0.01677 2.02701 A2 2.15905 0.00144 0.00001 0.01072 0.01072 2.16978 A3 2.08034 0.00098 0.00000 0.00606 0.00605 2.08640 A4 1.98868 -0.00565 0.00001 -0.01800 -0.01792 1.97075 A5 1.89036 0.00276 0.00000 0.01651 0.01643 1.90679 A6 1.88264 0.00321 0.00000 0.02036 0.02028 1.90292 A7 1.90555 0.00082 0.00000 -0.00266 -0.00259 1.90296 A8 1.90655 0.00041 0.00000 -0.00462 -0.00454 1.90202 A9 1.88755 -0.00139 0.00000 -0.01127 -0.01147 1.87608 A10 1.97373 -0.00470 0.00001 -0.01461 -0.01456 1.95917 A11 1.91629 0.00008 0.00000 -0.00348 -0.00341 1.91288 A12 1.90659 0.00054 0.00000 -0.00628 -0.00626 1.90033 A13 1.88518 0.00330 0.00000 0.02516 0.02513 1.91031 A14 1.89252 0.00216 0.00000 0.01100 0.01089 1.90341 A15 1.88750 -0.00123 0.00000 -0.01148 -0.01167 1.87583 A16 2.03816 -0.00265 -0.00001 -0.01806 -0.01813 2.02002 A17 2.16127 0.00204 0.00001 0.01349 0.01343 2.17470 A18 2.08376 0.00061 0.00000 0.00456 0.00448 2.08824 A19 2.11007 0.00287 0.00000 0.01823 0.01823 2.12830 A20 2.11743 0.00069 0.00000 0.00573 0.00574 2.12317 A21 2.05568 -0.00357 -0.00001 -0.02396 -0.02396 2.03172 A22 2.10989 0.00268 0.00000 0.01706 0.01705 2.12694 A23 2.11741 0.00086 0.00000 0.00676 0.00675 2.12415 A24 2.05587 -0.00354 -0.00001 -0.02376 -0.02378 2.03209 D1 0.00077 0.00003 0.00000 -0.00122 -0.00120 -0.00043 D2 -2.12341 0.00072 0.00000 0.00214 0.00225 -2.12116 D3 2.12066 -0.00082 0.00000 -0.00418 -0.00429 2.11637 D4 3.13855 0.00008 0.00000 0.00184 0.00184 3.14040 D5 1.01437 0.00078 -0.00001 0.00519 0.00530 1.01967 D6 -1.02474 -0.00076 0.00000 -0.00112 -0.00125 -1.02599 D7 0.00395 -0.00001 0.00000 -0.00091 -0.00092 0.00302 D8 -3.13386 -0.00013 0.00000 -0.00455 -0.00456 -3.13843 D9 -3.14153 0.00004 0.00000 0.00216 0.00217 -3.13936 D10 0.00385 -0.00008 0.00000 -0.00148 -0.00147 0.00238 D11 -2.69132 -0.00116 -0.00001 -0.16522 -0.16521 -2.85653 D12 -0.58454 -0.00005 -0.00001 -0.14535 -0.14536 -0.72990 D13 1.48259 -0.00118 -0.00001 -0.16512 -0.16514 1.31744 D14 -0.57556 -0.00083 -0.00001 -0.15809 -0.15807 -0.73363 D15 1.53122 0.00028 0.00000 -0.13822 -0.13822 1.39300 D16 -2.68484 -0.00085 -0.00001 -0.15800 -0.15801 -2.84285 D17 1.48529 -0.00179 -0.00001 -0.17594 -0.17594 1.30935 D18 -2.69111 -0.00068 -0.00001 -0.15607 -0.15610 -2.84721 D19 -0.62399 -0.00181 -0.00001 -0.17584 -0.17588 -0.79987 D20 -0.56347 -0.00087 -0.00001 -0.14273 -0.14269 -0.70615 D21 2.57893 -0.00052 -0.00001 -0.12077 -0.12084 2.45810 D22 -2.68783 -0.00025 -0.00001 -0.14656 -0.14642 -2.83425 D23 0.45457 0.00010 -0.00001 -0.12460 -0.12457 0.33000 D24 1.55378 -0.00172 0.00000 -0.15245 -0.15249 1.40129 D25 -1.58701 -0.00137 0.00000 -0.13049 -0.13064 -1.71764 D26 -0.00922 -0.00040 0.00000 -0.01882 -0.01890 -0.02812 D27 3.13953 -0.00071 0.00000 -0.02848 -0.02855 3.11098 D28 3.13321 -0.00003 0.00000 0.00368 0.00376 3.13696 D29 -0.00124 -0.00035 0.00000 -0.00597 -0.00590 -0.00713 Item Value Threshold Converged? Maximum Force 0.008507 0.000450 NO RMS Force 0.002235 0.000300 NO Maximum Displacement 0.370364 0.001800 NO RMS Displacement 0.116444 0.001200 NO Predicted change in Energy=-2.255295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234716 -0.158553 -1.434205 2 6 0 1.360890 -0.607218 -0.514263 3 1 0 -0.650517 -0.770909 -1.433620 4 6 0 1.017846 -1.896212 0.275499 5 1 0 1.587614 0.188477 0.188223 6 1 0 2.253211 -0.783281 -1.106954 7 6 0 1.947178 -2.112342 1.452743 8 1 0 -0.006563 -1.844849 0.628598 9 1 0 1.089757 -2.748816 -0.394551 10 1 0 2.985704 -1.888412 1.276053 11 6 0 0.286272 0.905920 -2.204656 12 1 0 1.151761 1.543464 -2.237078 13 1 0 -0.535627 1.184580 -2.835599 14 6 0 1.570394 -2.566207 2.628135 15 1 0 0.543117 -2.797173 2.844579 16 1 0 2.273835 -2.727857 3.422194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521796 0.000000 3 H 1.076391 2.217605 0.000000 4 C 2.560437 1.550132 2.640232 0.000000 5 H 2.140802 1.085366 2.925752 2.162911 0.000000 6 H 2.138153 1.085595 2.922071 2.162388 1.750662 7 C 3.883849 2.545239 4.108351 1.515346 2.649918 8 H 2.675250 2.169744 2.412626 1.084772 2.621020 9 H 2.919150 2.162010 2.832019 1.086771 3.035651 10 H 4.231529 2.736185 4.670464 2.207631 2.729743 11 C 1.315050 2.510343 2.069741 3.812914 2.816751 12 H 2.093428 2.763559 3.041394 4.261731 2.812124 13 H 2.088382 3.492265 2.408876 4.645803 3.826731 14 C 4.907488 3.708934 4.965218 2.507808 3.679912 15 H 5.036409 4.092246 4.881956 2.763561 4.130534 16 H 5.860370 4.563581 5.996699 3.488672 4.408455 6 7 8 9 10 6 H 0.000000 7 C 2.900363 0.000000 8 H 3.040665 2.137258 0.000000 9 H 2.392587 2.133721 1.750974 0.000000 10 H 2.727010 1.076987 3.061822 2.669424 0.000000 11 C 2.815528 5.024448 3.959774 4.156822 5.216374 12 H 2.811425 5.254748 4.586336 4.671447 5.242443 13 H 3.826004 5.951797 4.632279 4.906342 6.224847 14 C 4.194753 1.315107 2.646753 3.066103 2.071384 15 H 4.753399 2.092269 2.473791 3.285288 3.041768 16 H 4.928994 2.089091 3.712694 3.996251 2.411917 11 12 13 14 15 11 C 0.000000 12 H 1.075446 0.000000 13 H 1.072967 1.826007 0.000000 14 C 6.087734 6.382393 6.953856 0.000000 15 H 6.266869 6.710798 7.020147 1.074938 0.000000 16 H 6.986858 7.178481 7.896848 1.073074 1.825878 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 -1.880128 0.387383 -0.000990 2 6 0 -0.617720 -0.455596 0.106599 3 1 0 -1.757544 1.446184 0.149114 4 6 0 0.645462 0.386463 0.419997 5 1 0 -0.464204 -0.990632 -0.825168 6 1 0 -0.751888 -1.195596 0.889488 7 6 0 1.925989 -0.373158 0.138038 8 1 0 0.629704 1.298488 -0.167109 9 1 0 0.626156 0.672702 1.468217 10 1 0 1.926346 -1.411580 0.423660 11 6 0 -3.074980 -0.096642 -0.260618 12 1 0 -3.241831 -1.147772 -0.415124 13 1 0 -3.936930 0.538597 -0.329687 14 6 0 3.006061 0.155444 -0.394439 15 1 0 3.043641 1.186456 -0.696256 16 1 0 3.898436 -0.420208 -0.548651 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7355166 1.3030623 1.2704646 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4441484127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.686618821 A.U. after 13 cycles Convg = 0.3275D-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 0.000964930 -0.002398652 0.000679704 2 6 -0.000688863 0.000035756 0.000519514 3 1 -0.000025996 0.000217474 -0.000151601 4 6 0.000571382 0.001367455 0.000938953 5 1 -0.000645626 -0.000148556 0.000085538 6 1 0.000942271 0.000382923 0.001296084 7 6 -0.000161621 -0.000730387 -0.003582956 8 1 0.000288594 -0.000157667 0.000613215 9 1 -0.000652743 0.000377626 -0.000767271 10 1 0.000144528 -0.000791671 -0.000376084 11 6 -0.000128711 0.000647075 -0.000646224 12 1 -0.000312987 0.000036382 -0.000101243 13 1 -0.000031351 0.000324483 -0.000200622 14 6 -0.000391494 0.000561900 0.001131212 15 1 0.000281975 -0.000069192 0.000109753 16 1 -0.000154288 0.000345053 0.000452028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582956 RMS 0.000833301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001835121 RMS 0.000614030 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 2 3 DE= -2.67D-03 DEPred=-2.26D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.93D-01 DXNew= 8.4853D-01 1.7777D+00 Trust test= 1.18D+00 RLast= 5.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00237 0.00237 0.01252 0.01309 Eigenvalues --- 0.02681 0.02681 0.02682 0.02758 0.03926 Eigenvalues --- 0.03982 0.05299 0.05356 0.09198 0.09487 Eigenvalues --- 0.12728 0.12813 0.15503 0.15998 0.16000 Eigenvalues --- 0.16000 0.16008 0.16297 0.20680 0.21973 Eigenvalues --- 0.22003 0.24099 0.27740 0.28552 0.31156 Eigenvalues --- 0.36834 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37809 Eigenvalues --- 0.53930 0.57709 RFO step: Lambda=-1.56461934D-03 EMin= 1.33890623D-03 Quartic linear search produced a step of 0.97891. Iteration 1 RMS(Cart)= 0.14779714 RMS(Int)= 0.03967970 Iteration 2 RMS(Cart)= 0.06974037 RMS(Int)= 0.00172048 Iteration 3 RMS(Cart)= 0.00264495 RMS(Int)= 0.00010908 Iteration 4 RMS(Cart)= 0.00000326 RMS(Int)= 0.00010907 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87578 -0.00044 -0.01644 0.00761 -0.00884 2.86694 R2 2.03408 -0.00010 0.00607 -0.00419 0.00189 2.03597 R3 2.48508 0.00135 0.00139 0.00347 0.00486 2.48995 R4 2.92933 -0.00149 -0.02514 0.00672 -0.01842 2.91091 R5 2.05105 -0.00019 0.00522 -0.00408 0.00114 2.05219 R6 2.05148 0.00000 0.00464 -0.00287 0.00177 2.05325 R7 2.86359 -0.00184 -0.01725 0.00000 -0.01725 2.84633 R8 2.04992 -0.00008 0.00693 -0.00464 0.00229 2.05221 R9 2.05370 0.00013 0.00413 -0.00199 0.00214 2.05584 R10 2.03521 0.00004 0.00579 -0.00340 0.00239 2.03760 R11 2.48519 0.00130 0.00141 0.00329 0.00470 2.48989 R12 2.03230 -0.00023 0.00387 -0.00339 0.00047 2.03277 R13 2.02761 0.00023 0.00024 0.00085 0.00109 2.02870 R14 2.03134 -0.00023 0.00382 -0.00338 0.00043 2.03177 R15 2.02782 0.00018 0.00034 0.00059 0.00093 2.02874 A1 2.02701 -0.00008 -0.01642 0.01040 -0.00602 2.02099 A2 2.16978 0.00065 0.01050 -0.00170 0.00880 2.17858 A3 2.08640 -0.00058 0.00592 -0.00871 -0.00279 2.08361 A4 1.97075 -0.00130 -0.01755 0.00154 -0.01590 1.95485 A5 1.90679 0.00085 0.01608 0.00136 0.01732 1.92411 A6 1.90292 0.00055 0.01985 -0.00720 0.01250 1.91542 A7 1.90296 0.00006 -0.00254 0.00019 -0.00221 1.90075 A8 1.90202 0.00022 -0.00444 0.00148 -0.00283 1.89919 A9 1.87608 -0.00035 -0.01123 0.00271 -0.00883 1.86725 A10 1.95917 -0.00100 -0.01425 0.00092 -0.01329 1.94589 A11 1.91288 0.00012 -0.00334 0.00288 -0.00034 1.91254 A12 1.90033 0.00025 -0.00613 0.00363 -0.00249 1.89784 A13 1.91031 0.00059 0.02460 -0.00775 0.01681 1.92712 A14 1.90341 0.00024 0.01066 -0.00663 0.00386 1.90726 A15 1.87583 -0.00017 -0.01142 0.00727 -0.00439 1.87144 A16 2.02002 -0.00040 -0.01775 0.00807 -0.00999 2.01004 A17 2.17470 0.00058 0.01315 -0.00367 0.00917 2.18387 A18 2.08824 -0.00017 0.00439 -0.00319 0.00089 2.08913 A19 2.12830 0.00011 0.01785 -0.01003 0.00781 2.13612 A20 2.12317 0.00026 0.00562 -0.00089 0.00472 2.12788 A21 2.03172 -0.00036 -0.02346 0.01092 -0.01254 2.01917 A22 2.12694 0.00008 0.01669 -0.00962 0.00702 2.13396 A23 2.12415 0.00024 0.00660 -0.00164 0.00490 2.12905 A24 2.03209 -0.00032 -0.02328 0.01132 -0.01202 2.02007 D1 -0.00043 -0.00001 -0.00117 -0.00708 -0.00825 -0.00868 D2 -2.12116 0.00018 0.00221 -0.00933 -0.00692 -2.12808 D3 2.11637 -0.00020 -0.00420 -0.00925 -0.01364 2.10272 D4 3.14040 -0.00005 0.00181 -0.01384 -0.01204 3.12836 D5 1.01967 0.00014 0.00519 -0.01609 -0.01071 1.00896 D6 -1.02599 -0.00023 -0.00122 -0.01601 -0.01744 -1.04343 D7 0.00302 -0.00004 -0.00090 -0.00020 -0.00111 0.00191 D8 -3.13843 0.00006 -0.00447 0.00776 0.00328 -3.13514 D9 -3.13936 -0.00007 0.00213 -0.00717 -0.00504 3.13879 D10 0.00238 0.00002 -0.00144 0.00079 -0.00064 0.00174 D11 -2.85653 -0.00101 -0.16172 -0.13824 -0.29993 3.12673 D12 -0.72990 -0.00085 -0.14229 -0.14546 -0.28775 -1.01764 D13 1.31744 -0.00084 -0.16166 -0.13297 -0.29465 1.02279 D14 -0.73363 -0.00075 -0.15474 -0.13534 -0.29003 -1.02366 D15 1.39300 -0.00059 -0.13531 -0.14256 -0.27785 1.11514 D16 -2.84285 -0.00058 -0.15468 -0.13007 -0.28475 -3.12760 D17 1.30935 -0.00101 -0.17223 -0.13115 -0.30338 1.00597 D18 -2.84721 -0.00085 -0.15280 -0.13837 -0.29120 -3.13841 D19 -0.79987 -0.00084 -0.17217 -0.12588 -0.29810 -1.09797 D20 -0.70615 -0.00048 -0.13968 -0.08794 -0.22764 -0.93379 D21 2.45810 -0.00087 -0.11829 -0.15022 -0.26854 2.18956 D22 -2.83425 -0.00038 -0.14333 -0.08678 -0.22996 -3.06421 D23 0.33000 -0.00077 -0.12194 -0.14906 -0.27086 0.05914 D24 1.40129 -0.00065 -0.14927 -0.08729 -0.23668 1.16461 D25 -1.71764 -0.00104 -0.12788 -0.14958 -0.27758 -1.99523 D26 -0.02812 0.00026 -0.01850 0.04115 0.02264 -0.00548 D27 3.11098 0.00062 -0.02795 0.06901 0.04105 -3.13116 D28 3.13696 -0.00014 0.00368 -0.02354 -0.01985 3.11711 D29 -0.00713 0.00022 -0.00577 0.00432 -0.00144 -0.00857 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.649309 0.001800 NO RMS Displacement 0.208794 0.001200 NO Predicted change in Energy=-2.614932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286079 -0.205387 -1.487958 2 6 0 1.279929 -0.553311 -0.395778 3 1 0 -0.503650 -0.920487 -1.648353 4 6 0 0.940458 -1.890828 0.288763 5 1 0 1.302474 0.230633 0.355390 6 1 0 2.279610 -0.618722 -0.816392 7 6 0 1.945539 -2.234963 1.356502 8 1 0 -0.058702 -1.840172 0.711224 9 1 0 0.932620 -2.676457 -0.463742 10 1 0 2.974856 -2.232011 1.035368 11 6 0 0.328506 0.886786 -2.223816 12 1 0 1.093247 1.633595 -2.103103 13 1 0 -0.404120 1.089210 -2.981958 14 6 0 1.654245 -2.508085 2.612133 15 1 0 0.644656 -2.500857 2.981812 16 1 0 2.413838 -2.738330 3.335008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517118 0.000000 3 H 1.077389 2.210185 0.000000 4 C 2.534889 1.540386 2.603733 0.000000 5 H 2.149676 1.085970 2.932943 2.153159 0.000000 6 H 2.143832 1.086534 2.920575 2.152428 1.746216 7 C 3.868325 2.518229 4.093352 1.506215 2.737685 8 H 2.761847 2.161804 2.571265 1.085983 2.503528 9 H 2.751949 2.152439 2.559220 1.087906 3.042852 10 H 4.207601 2.781904 4.585026 2.193764 3.053498 11 C 1.317622 2.514121 2.071202 3.795085 2.833982 12 H 2.100424 2.780713 3.046345 4.262150 2.838356 13 H 2.093894 3.496030 2.413978 4.624514 3.845453 14 C 4.897453 3.606769 5.032765 2.507698 3.566120 15 H 5.037519 3.950268 5.025396 2.777075 3.846018 16 H 5.848433 4.469768 6.053940 3.488370 4.350632 6 7 8 9 10 6 H 0.000000 7 C 2.728608 0.000000 8 H 3.048483 2.142248 0.000000 9 H 2.484556 2.129369 1.750039 0.000000 10 H 2.552466 1.078253 3.075887 2.572080 0.000000 11 C 2.837993 5.017847 4.025008 4.019890 5.229947 12 H 2.852370 5.259373 4.616761 4.614093 5.322909 13 H 3.848261 5.949223 4.726540 4.723191 6.211835 14 C 3.964285 1.317595 2.644570 3.163874 2.075191 15 H 4.543331 2.098721 2.467141 3.462023 3.048074 16 H 4.663141 2.094557 3.715425 4.077786 2.420629 11 12 13 14 15 11 C 0.000000 12 H 1.075697 0.000000 13 H 1.073544 1.819574 0.000000 14 C 6.055504 6.300927 6.962130 0.000000 15 H 6.218893 6.568964 7.039535 1.075167 0.000000 16 H 6.956335 7.101461 7.905379 1.073565 1.819655 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 -1.884711 0.354697 0.013392 2 6 0 -0.574579 -0.410149 0.027973 3 1 0 -1.810811 1.414616 0.191930 4 6 0 0.629951 0.513324 0.290833 5 1 0 -0.426727 -0.920279 -0.919253 6 1 0 -0.604607 -1.175012 0.799101 7 6 0 1.921783 -0.260495 0.323369 8 1 0 0.669927 1.285362 -0.471872 9 1 0 0.485856 1.012090 1.246871 10 1 0 1.938415 -1.096624 1.003988 11 6 0 -3.067809 -0.183518 -0.202787 12 1 0 -3.197218 -1.235103 -0.388658 13 1 0 -3.966244 0.404085 -0.208351 14 6 0 2.981151 0.001320 -0.415039 15 1 0 3.001814 0.810492 -1.122711 16 1 0 3.874877 -0.590698 -0.357483 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0913931 1.3137207 1.2866259 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0806768333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.688660202 A.U. after 13 cycles Convg = 0.3585D-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 -0.000755849 0.002907277 -0.002056251 2 6 0.001706056 0.001758251 -0.000052537 3 1 0.000374288 0.000663072 -0.000392586 4 6 -0.001956585 -0.002822053 0.000430733 5 1 -0.000825628 -0.000264350 -0.000687912 6 1 -0.000390839 0.000255779 -0.000476222 7 6 0.000529620 -0.000098573 0.003463097 8 1 0.001104911 -0.000069423 0.000707112 9 1 0.000409496 0.000387886 -0.000336728 10 1 -0.000714583 -0.001438772 0.000370192 11 6 -0.000352511 -0.000510843 0.000513444 12 1 0.000236281 -0.000915690 0.000809664 13 1 -0.000230148 -0.000899059 0.000065862 14 6 0.000381814 0.001678277 -0.000223625 15 1 -0.000065171 -0.000425252 -0.001424265 16 1 0.000548848 -0.000206527 -0.000709976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463097 RMS 0.001117423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003559226 RMS 0.000909828 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 3 4 DE= -2.04D-03 DEPred=-2.61D-03 R= 7.81D-01 SS= 1.41D+00 RLast= 1.08D+00 DXNew= 1.4270D+00 3.2273D+00 Trust test= 7.81D-01 RLast= 1.08D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00286 0.01254 0.01366 Eigenvalues --- 0.02681 0.02681 0.02701 0.02795 0.04010 Eigenvalues --- 0.04069 0.05333 0.05394 0.09072 0.09366 Eigenvalues --- 0.12671 0.12723 0.15713 0.15999 0.16000 Eigenvalues --- 0.16001 0.16010 0.16315 0.20799 0.21945 Eigenvalues --- 0.22002 0.24148 0.27886 0.28555 0.31841 Eigenvalues --- 0.36828 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37850 Eigenvalues --- 0.53930 0.59231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.19791201D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.11791 -0.11791 Iteration 1 RMS(Cart)= 0.09485302 RMS(Int)= 0.00557475 Iteration 2 RMS(Cart)= 0.00709425 RMS(Int)= 0.00007254 Iteration 3 RMS(Cart)= 0.00003860 RMS(Int)= 0.00006324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86694 0.00153 -0.00104 0.00416 0.00312 2.87006 R2 2.03597 -0.00066 0.00022 -0.00121 -0.00098 2.03499 R3 2.48995 -0.00271 0.00057 -0.00359 -0.00301 2.48693 R4 2.91091 0.00356 -0.00217 0.00944 0.00727 2.91818 R5 2.05219 -0.00068 0.00013 -0.00188 -0.00175 2.05044 R6 2.05325 -0.00019 0.00021 -0.00056 -0.00035 2.05290 R7 2.84633 0.00161 -0.00203 0.00514 0.00310 2.84944 R8 2.05221 -0.00074 0.00027 -0.00176 -0.00149 2.05072 R9 2.05584 -0.00005 0.00025 -0.00032 -0.00006 2.05578 R10 2.03760 -0.00080 0.00028 -0.00174 -0.00146 2.03614 R11 2.48989 -0.00266 0.00055 -0.00345 -0.00290 2.48699 R12 2.03277 -0.00038 0.00006 -0.00068 -0.00062 2.03215 R13 2.02870 -0.00006 0.00013 -0.00034 -0.00021 2.02849 R14 2.03177 -0.00043 0.00005 -0.00082 -0.00077 2.03100 R15 2.02874 -0.00005 0.00011 -0.00028 -0.00017 2.02858 A1 2.02099 0.00067 -0.00071 0.00344 0.00271 2.02370 A2 2.17858 -0.00026 0.00104 -0.00187 -0.00085 2.17772 A3 2.08361 -0.00041 -0.00033 -0.00152 -0.00187 2.08174 A4 1.95485 0.00205 -0.00187 0.00579 0.00391 1.95876 A5 1.92411 -0.00100 0.00204 -0.00757 -0.00553 1.91858 A6 1.91542 -0.00102 0.00147 -0.00241 -0.00097 1.91446 A7 1.90075 -0.00053 -0.00026 -0.00313 -0.00337 1.89737 A8 1.89919 -0.00005 -0.00033 0.00452 0.00418 1.90337 A9 1.86725 0.00050 -0.00104 0.00282 0.00176 1.86901 A10 1.94589 0.00136 -0.00157 0.00235 0.00077 1.94666 A11 1.91254 -0.00020 -0.00004 -0.00367 -0.00372 1.90883 A12 1.89784 -0.00050 -0.00029 -0.00025 -0.00055 1.89728 A13 1.92712 -0.00109 0.00198 -0.00845 -0.00648 1.92064 A14 1.90726 -0.00013 0.00045 0.00514 0.00559 1.91285 A15 1.87144 0.00053 -0.00052 0.00515 0.00463 1.87608 A16 2.01004 0.00071 -0.00118 0.00394 0.00255 2.01259 A17 2.18387 -0.00042 0.00108 -0.00217 -0.00130 2.18257 A18 2.08913 -0.00029 0.00011 -0.00114 -0.00125 2.08789 A19 2.13612 -0.00100 0.00092 -0.00485 -0.00395 2.13217 A20 2.12788 -0.00040 0.00056 -0.00280 -0.00226 2.12563 A21 2.01917 0.00141 -0.00148 0.00769 0.00620 2.02537 A22 2.13396 -0.00105 0.00083 -0.00523 -0.00460 2.12936 A23 2.12905 -0.00034 0.00058 -0.00207 -0.00170 2.12736 A24 2.02007 0.00141 -0.00142 0.00781 0.00619 2.02626 D1 -0.00868 -0.00031 -0.00097 -0.03370 -0.03468 -0.04336 D2 -2.12808 -0.00033 -0.00082 -0.02836 -0.02917 -2.15724 D3 2.10272 0.00028 -0.00161 -0.02582 -0.02745 2.07528 D4 3.12836 -0.00018 -0.00142 -0.02106 -0.02248 3.10588 D5 1.00896 -0.00020 -0.00126 -0.01572 -0.01696 0.99199 D6 -1.04343 0.00041 -0.00206 -0.01318 -0.01524 -1.05867 D7 0.00191 -0.00005 -0.00013 -0.00553 -0.00565 -0.00374 D8 -3.13514 -0.00028 0.00039 -0.01643 -0.01603 3.13201 D9 3.13879 0.00009 -0.00059 0.00754 0.00694 -3.13745 D10 0.00174 -0.00015 -0.00008 -0.00336 -0.00344 -0.00171 D11 3.12673 0.00035 -0.03536 -0.00123 -0.03659 3.09014 D12 -1.01764 -0.00025 -0.03393 -0.01291 -0.04683 -1.06448 D13 1.02279 -0.00001 -0.03474 -0.00893 -0.04367 0.97912 D14 -1.02366 0.00007 -0.03420 -0.00915 -0.04335 -1.06701 D15 1.11514 -0.00053 -0.03276 -0.02083 -0.05359 1.06156 D16 -3.12760 -0.00029 -0.03357 -0.01685 -0.05043 3.10516 D17 1.00597 0.00034 -0.03577 -0.00503 -0.04081 0.96516 D18 -3.13841 -0.00026 -0.03433 -0.01671 -0.05105 3.09373 D19 -1.09797 -0.00002 -0.03515 -0.01273 -0.04789 -1.14586 D20 -0.93379 -0.00064 -0.02684 -0.18896 -0.21582 -1.14961 D21 2.18956 -0.00027 -0.03166 -0.14799 -0.17964 2.00992 D22 -3.06421 -0.00057 -0.02711 -0.17999 -0.20713 3.01184 D23 0.05914 -0.00019 -0.03194 -0.13903 -0.17095 -0.11181 D24 1.16461 -0.00049 -0.02791 -0.18439 -0.21231 0.95230 D25 -1.99523 -0.00011 -0.03273 -0.14342 -0.17613 -2.17136 D26 -0.00548 0.00043 0.00267 0.00405 0.00675 0.00127 D27 -3.13116 -0.00047 0.00484 -0.03674 -0.03187 3.12016 D28 3.11711 0.00084 -0.00234 0.04678 0.04441 -3.12167 D29 -0.00857 -0.00007 -0.00017 0.00598 0.00579 -0.00278 Item Value Threshold Converged? Maximum Force 0.003559 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.433781 0.001800 NO RMS Displacement 0.097670 0.001200 NO Predicted change in Energy=-3.463434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298930 -0.215757 -1.500515 2 6 0 1.259827 -0.560732 -0.376090 3 1 0 -0.440023 -0.963214 -1.734824 4 6 0 0.940455 -1.928175 0.266375 5 1 0 1.218526 0.203409 0.393136 6 1 0 2.277421 -0.576413 -0.756104 7 6 0 1.945469 -2.287544 1.331473 8 1 0 -0.057982 -1.902018 0.690745 9 1 0 0.945320 -2.688750 -0.511421 10 1 0 2.948788 -2.460287 0.978661 11 6 0 0.321335 0.905238 -2.189569 12 1 0 1.040889 1.680980 -1.997517 13 1 0 -0.377116 1.095929 -2.982070 14 6 0 1.675159 -2.416794 2.612972 15 1 0 0.684544 -2.271309 3.003642 16 1 0 2.428044 -2.693949 3.326205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518770 0.000000 3 H 1.076868 2.213062 0.000000 4 C 2.542799 1.544235 2.615658 0.000000 5 H 2.146455 1.085046 2.939389 2.153379 0.000000 6 H 2.144446 1.086349 2.914106 2.158751 1.746463 7 C 3.876022 2.523441 4.104461 1.507857 2.759306 8 H 2.787917 2.161899 2.628820 1.085196 2.480094 9 H 2.740769 2.155386 2.528510 1.087871 3.042605 10 H 4.266846 2.880321 4.592197 2.196338 3.229848 11 C 1.316028 2.513672 2.068230 3.800422 2.822744 12 H 2.096456 2.775290 3.042018 4.261608 2.816025 13 H 2.091068 3.495032 2.408247 4.629643 3.838578 14 C 4.864087 3.542874 5.048785 2.507002 3.464340 15 H 4.966027 3.831398 5.042700 2.770534 3.636496 16 H 5.828532 4.429710 6.069206 3.487390 4.296569 6 7 8 9 10 6 H 0.000000 7 C 2.719584 0.000000 8 H 3.050362 2.138452 0.000000 9 H 2.509249 2.134835 1.752360 0.000000 10 H 2.647475 1.077481 3.071681 2.507275 0.000000 11 C 2.841899 5.022889 4.039899 4.015257 5.316762 12 H 2.857612 5.258291 4.612174 4.616509 5.444981 13 H 3.846846 5.953902 4.751748 4.709218 6.276600 14 C 3.885923 1.316060 2.638888 3.220009 2.072437 15 H 4.421043 2.094361 2.457074 3.549356 3.043528 16 H 4.601292 2.092128 3.708520 4.114106 2.415933 11 12 13 14 15 11 C 0.000000 12 H 1.075368 0.000000 13 H 1.073431 1.822736 0.000000 14 C 5.994426 6.200861 6.917771 0.000000 15 H 6.098510 6.384291 6.949400 1.074759 0.000000 16 H 6.914921 7.028956 7.875686 1.073476 1.822762 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 -1.886708 0.341207 -0.034996 2 6 0 -0.557617 -0.381690 0.097677 3 1 0 -1.843812 1.416628 0.000713 4 6 0 0.632169 0.597332 0.200561 5 1 0 -0.402075 -1.029786 -0.758537 6 1 0 -0.572335 -1.015909 0.979552 7 6 0 1.934994 -0.134228 0.403294 8 1 0 0.680651 1.200719 -0.700119 9 1 0 0.458168 1.271258 1.036629 10 1 0 2.026627 -0.661415 1.338516 11 6 0 -3.052735 -0.251928 -0.178177 12 1 0 -3.149783 -1.322247 -0.215800 13 1 0 -3.965453 0.307223 -0.259115 14 6 0 2.934522 -0.149311 -0.452704 15 1 0 2.891238 0.377926 -1.388254 16 1 0 3.849024 -0.672695 -0.247508 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1808779 1.3242293 1.3019973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1877268265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.688903982 A.U. after 13 cycles Convg = 0.3546D-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 0.000059893 0.000116646 -0.001081790 2 6 0.000613528 0.001441702 0.000207519 3 1 0.000040342 0.000216856 0.000010937 4 6 -0.001299886 -0.000085475 0.000661875 5 1 -0.000003649 -0.000169658 -0.000107716 6 1 -0.000370974 -0.000146197 -0.000391932 7 6 0.000443302 -0.003287341 -0.000500378 8 1 0.000262027 0.000134907 0.000113537 9 1 0.000547030 0.000167396 0.000695313 10 1 0.000004833 0.001102416 0.000394446 11 6 0.000148847 0.000366455 -0.000397211 12 1 -0.000011317 -0.000273307 0.000417401 13 1 -0.000280176 -0.000167993 0.000246987 14 6 -0.000547928 -0.000948104 0.000228135 15 1 -0.000014122 0.000444622 -0.000397676 16 1 0.000408250 0.001087074 -0.000099447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003287341 RMS 0.000699013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001722538 RMS 0.000443021 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 4 5 DE= -2.44D-04 DEPred=-3.46D-04 R= 7.04D-01 SS= 1.41D+00 RLast= 5.04D-01 DXNew= 2.4000D+00 1.5121D+00 Trust test= 7.04D-01 RLast= 5.04D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00170 0.00248 0.00292 0.01251 0.01649 Eigenvalues --- 0.02677 0.02682 0.02688 0.03386 0.04005 Eigenvalues --- 0.04170 0.05324 0.05370 0.09099 0.09361 Eigenvalues --- 0.12708 0.12747 0.15146 0.15995 0.16000 Eigenvalues --- 0.16000 0.16009 0.16196 0.20538 0.21945 Eigenvalues --- 0.22024 0.24089 0.27723 0.28550 0.30347 Eigenvalues --- 0.36781 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37262 0.37710 Eigenvalues --- 0.53931 0.57444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.57320432D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76985 0.22601 0.00414 Iteration 1 RMS(Cart)= 0.03122690 RMS(Int)= 0.00032555 Iteration 2 RMS(Cart)= 0.00058506 RMS(Int)= 0.00004795 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004795 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87006 0.00068 -0.00068 0.00290 0.00221 2.87227 R2 2.03499 -0.00018 0.00022 -0.00051 -0.00029 2.03469 R3 2.48693 -0.00021 0.00067 -0.00099 -0.00032 2.48661 R4 2.91818 0.00172 -0.00160 0.00697 0.00537 2.92355 R5 2.05044 -0.00020 0.00040 -0.00110 -0.00071 2.04973 R6 2.05290 -0.00021 0.00007 -0.00068 -0.00061 2.05229 R7 2.84944 0.00031 -0.00064 0.00304 0.00240 2.85184 R8 2.05072 -0.00019 0.00033 -0.00092 -0.00059 2.05013 R9 2.05578 -0.00061 0.00001 -0.00153 -0.00153 2.05425 R10 2.03614 -0.00030 0.00033 -0.00108 -0.00075 2.03539 R11 2.48699 -0.00029 0.00065 -0.00104 -0.00039 2.48660 R12 2.03215 -0.00013 0.00014 -0.00030 -0.00016 2.03200 R13 2.02849 -0.00003 0.00004 -0.00034 -0.00030 2.02819 R14 2.03100 -0.00007 0.00018 -0.00023 -0.00005 2.03095 R15 2.02858 -0.00006 0.00004 -0.00036 -0.00032 2.02825 A1 2.02370 0.00025 -0.00060 0.00198 0.00138 2.02508 A2 2.17772 -0.00028 0.00016 -0.00229 -0.00213 2.17559 A3 2.08174 0.00003 0.00044 0.00035 0.00078 2.08252 A4 1.95876 0.00094 -0.00083 0.00404 0.00321 1.96197 A5 1.91858 -0.00021 0.00120 -0.00308 -0.00188 1.91670 A6 1.91446 -0.00054 0.00017 -0.00261 -0.00244 1.91202 A7 1.89737 -0.00037 0.00079 -0.00241 -0.00163 1.89575 A8 1.90337 -0.00010 -0.00095 0.00178 0.00083 1.90421 A9 1.86901 0.00025 -0.00037 0.00225 0.00188 1.87089 A10 1.94666 0.00027 -0.00012 0.00014 0.00002 1.94668 A11 1.90883 -0.00004 0.00086 -0.00108 -0.00022 1.90861 A12 1.89728 0.00013 0.00014 0.00024 0.00038 1.89766 A13 1.92064 -0.00012 0.00142 -0.00261 -0.00119 1.91945 A14 1.91285 -0.00045 -0.00130 -0.00068 -0.00198 1.91087 A15 1.87608 0.00022 -0.00105 0.00418 0.00313 1.87921 A16 2.01259 0.00059 -0.00055 0.00380 0.00303 2.01562 A17 2.18257 -0.00085 0.00026 -0.00416 -0.00412 2.17845 A18 2.08789 0.00027 0.00028 0.00090 0.00096 2.08884 A19 2.13217 -0.00040 0.00088 -0.00303 -0.00216 2.13001 A20 2.12563 -0.00011 0.00050 -0.00184 -0.00134 2.12428 A21 2.02537 0.00051 -0.00137 0.00489 0.00351 2.02889 A22 2.12936 -0.00041 0.00103 -0.00330 -0.00231 2.12705 A23 2.12736 -0.00009 0.00037 -0.00135 -0.00102 2.12634 A24 2.02626 0.00052 -0.00138 0.00495 0.00353 2.02979 D1 -0.04336 -0.00004 0.00802 -0.04106 -0.03305 -0.07640 D2 -2.15724 -0.00005 0.00674 -0.03856 -0.03181 -2.18906 D3 2.07528 0.00009 0.00637 -0.03792 -0.03155 2.04373 D4 3.10588 -0.00025 0.00522 -0.04775 -0.04253 3.06335 D5 0.99199 -0.00026 0.00395 -0.04525 -0.04130 0.95069 D6 -1.05867 -0.00012 0.00358 -0.04461 -0.04103 -1.09971 D7 -0.00374 -0.00004 0.00130 0.00006 0.00136 -0.00238 D8 3.13201 0.00034 0.00368 0.00531 0.00899 3.14100 D9 -3.13745 -0.00025 -0.00158 -0.00684 -0.00842 3.13732 D10 -0.00171 0.00012 0.00080 -0.00159 -0.00079 -0.00250 D11 3.09014 -0.00012 0.00966 0.00862 0.01829 3.10843 D12 -1.06448 -0.00012 0.01197 0.00468 0.01665 -1.04783 D13 0.97912 0.00019 0.01127 0.00923 0.02050 0.99962 D14 -1.06701 -0.00003 0.01118 0.00570 0.01688 -1.05013 D15 1.06156 -0.00004 0.01348 0.00176 0.01524 1.07680 D16 3.10516 0.00028 0.01278 0.00631 0.01909 3.12425 D17 0.96516 0.00001 0.01065 0.00803 0.01868 0.98384 D18 3.09373 0.00001 0.01295 0.00409 0.01704 3.11077 D19 -1.14586 0.00032 0.01226 0.00863 0.02089 -1.12496 D20 -1.14961 0.00057 0.05061 -0.03300 0.01763 -1.13198 D21 2.00992 -0.00040 0.04246 -0.06803 -0.02559 1.98433 D22 3.01184 0.00052 0.04862 -0.02993 0.01870 3.03055 D23 -0.11181 -0.00044 0.04047 -0.06496 -0.02451 -0.13632 D24 0.95230 0.00060 0.04984 -0.03307 0.01679 0.96909 D25 -2.17136 -0.00036 0.04168 -0.06810 -0.02643 -2.19778 D26 0.00127 0.00018 -0.00165 0.01919 0.01752 0.01879 D27 3.12016 0.00146 0.00717 0.03582 0.04297 -3.12005 D28 -3.12167 -0.00082 -0.01014 -0.01727 -0.02739 3.13412 D29 -0.00278 0.00046 -0.00133 -0.00063 -0.00194 -0.00473 Item Value Threshold Converged? Maximum Force 0.001723 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.104812 0.001800 NO RMS Displacement 0.031283 0.001200 NO Predicted change in Energy=-1.114876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305779 -0.221932 -1.508311 2 6 0 1.273089 -0.581700 -0.392469 3 1 0 -0.426870 -0.970365 -1.758082 4 6 0 0.943141 -1.946542 0.256985 5 1 0 1.248158 0.182805 0.376572 6 1 0 2.285577 -0.610033 -0.784281 7 6 0 1.941845 -2.305356 1.329974 8 1 0 -0.056373 -1.912411 0.677435 9 1 0 0.950268 -2.711435 -0.515410 10 1 0 2.950218 -2.468881 0.988575 11 6 0 0.311642 0.918413 -2.164867 12 1 0 1.020789 1.697343 -1.948956 13 1 0 -0.394670 1.122929 -2.946669 14 6 0 1.665193 -2.398266 2.613056 15 1 0 0.673090 -2.235470 2.992894 16 1 0 2.418710 -2.638485 3.338653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519942 0.000000 3 H 1.076714 2.214908 0.000000 4 C 2.548878 1.547078 2.624947 0.000000 5 H 2.145850 1.084672 2.948265 2.154403 0.000000 6 H 2.143465 1.086025 2.904393 2.161625 1.747115 7 C 3.882425 2.526863 4.114499 1.509126 2.753384 8 H 2.786819 2.164014 2.637511 1.084883 2.486413 9 H 2.756600 2.157568 2.544026 1.087063 3.043188 10 H 4.275076 2.877759 4.603738 2.199187 3.209828 11 C 1.315860 2.513187 2.068418 3.804224 2.806616 12 H 2.094999 2.771343 3.041186 4.260293 2.784529 13 H 2.090013 3.494440 2.407416 4.634089 3.824479 14 C 4.854905 3.533673 5.051978 2.505292 3.440597 15 H 4.944704 3.815186 5.038073 2.764346 3.608864 16 H 5.813542 4.411813 6.070969 3.486083 4.254856 6 7 8 9 10 6 H 0.000000 7 C 2.731729 0.000000 8 H 3.052463 2.138477 0.000000 9 H 2.504243 2.133908 1.753466 0.000000 10 H 2.653315 1.077084 3.073444 2.514081 0.000000 11 C 2.852820 5.026346 4.028359 4.037864 5.327292 12 H 2.877523 5.255599 4.592225 4.636523 5.450615 13 H 3.855230 5.958364 4.739395 4.735211 6.290907 14 C 3.889030 1.315853 2.635616 3.224359 2.072490 15 H 4.416923 2.092828 2.449048 3.551277 3.042547 16 H 4.596839 2.091213 3.706117 4.124978 2.415396 11 12 13 14 15 11 C 0.000000 12 H 1.075286 0.000000 13 H 1.073274 1.824529 0.000000 14 C 5.971684 6.164513 6.895824 0.000000 15 H 6.056412 6.325330 6.906328 1.074732 0.000000 16 H 6.883313 6.979427 7.846567 1.073305 1.824599 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 -1.888381 0.338363 -0.044289 2 6 0 -0.556009 -0.367155 0.148719 3 1 0 -1.854681 1.414358 -0.064541 4 6 0 0.635549 0.619252 0.174015 5 1 0 -0.398078 -1.080501 -0.652972 6 1 0 -0.573041 -0.927867 1.078646 7 6 0 1.942456 -0.096706 0.412471 8 1 0 0.675064 1.159556 -0.765921 9 1 0 0.470448 1.345803 0.965578 10 1 0 2.040289 -0.575315 1.372404 11 6 0 -3.045055 -0.272850 -0.185744 12 1 0 -3.128729 -1.344833 -0.176239 13 1 0 -3.959250 0.273429 -0.318951 14 6 0 2.919545 -0.188649 -0.464063 15 1 0 2.856411 0.269185 -1.434347 16 1 0 3.822934 -0.727336 -0.250311 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7440424 1.3281192 1.3064220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1653047920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689019170 A.U. after 11 cycles Convg = 0.3676D-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 -0.000192944 -0.000290043 0.000241530 2 6 0.000215768 0.000482181 0.000406164 3 1 0.000306742 -0.000086585 -0.000269415 4 6 -0.000442240 -0.000692604 0.000015057 5 1 0.000182549 0.000016477 -0.000054511 6 1 -0.000027188 -0.000365758 -0.000134811 7 6 0.000333219 0.001001639 -0.000453461 8 1 0.000107423 0.000050684 0.000011023 9 1 -0.000075086 0.000061904 0.000000944 10 1 -0.000134165 -0.000207046 -0.000030176 11 6 -0.000132892 0.000331415 0.000087565 12 1 -0.000023884 -0.000122384 0.000032261 13 1 0.000017484 -0.000015497 -0.000082262 14 6 -0.000135320 0.000221708 0.000340834 15 1 0.000010207 -0.000213360 -0.000129354 16 1 -0.000009673 -0.000172730 0.000018612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001639 RMS 0.000270162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000750981 RMS 0.000159855 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 4 5 6 DE= -1.15D-04 DEPred=-1.11D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.5430D+00 3.9576D-01 Trust test= 1.03D+00 RLast= 1.32D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00260 0.00301 0.01250 0.01782 Eigenvalues --- 0.02641 0.02681 0.02684 0.03858 0.04029 Eigenvalues --- 0.04352 0.05277 0.05340 0.09114 0.09448 Eigenvalues --- 0.12701 0.12776 0.14947 0.15988 0.15999 Eigenvalues --- 0.16000 0.16007 0.16142 0.20484 0.21886 Eigenvalues --- 0.22052 0.24511 0.28021 0.28567 0.31536 Eigenvalues --- 0.36712 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37241 0.37253 0.37671 Eigenvalues --- 0.53937 0.58499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.45594725D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04445 -0.01613 -0.05605 0.02773 Iteration 1 RMS(Cart)= 0.05756509 RMS(Int)= 0.00156100 Iteration 2 RMS(Cart)= 0.00220451 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87227 -0.00003 0.00043 0.00185 0.00228 2.87456 R2 2.03469 -0.00009 -0.00009 -0.00064 -0.00074 2.03396 R3 2.48661 0.00015 -0.00023 -0.00022 -0.00046 2.48616 R4 2.92355 -0.00007 0.00096 0.00434 0.00529 2.92884 R5 2.04973 -0.00003 -0.00011 -0.00085 -0.00097 2.04877 R6 2.05229 0.00003 -0.00009 -0.00040 -0.00049 2.05180 R7 2.85184 -0.00029 0.00067 0.00076 0.00143 2.85327 R8 2.05013 -0.00009 -0.00013 -0.00092 -0.00106 2.04908 R9 2.05425 -0.00004 -0.00013 -0.00117 -0.00130 2.05295 R10 2.03539 -0.00008 -0.00014 -0.00098 -0.00112 2.03427 R11 2.48660 0.00026 -0.00023 -0.00004 -0.00027 2.48633 R12 2.03200 -0.00010 -0.00004 -0.00053 -0.00057 2.03142 R13 2.02819 0.00005 -0.00005 -0.00006 -0.00011 2.02808 R14 2.03095 -0.00009 -0.00004 -0.00045 -0.00049 2.03046 R15 2.02825 0.00004 -0.00004 -0.00009 -0.00013 2.02812 A1 2.02508 0.00007 0.00030 0.00176 0.00206 2.02714 A2 2.17559 -0.00009 -0.00036 -0.00185 -0.00221 2.17338 A3 2.08252 0.00002 0.00006 0.00009 0.00015 2.08266 A4 1.96197 -0.00015 0.00069 0.00169 0.00239 1.96436 A5 1.91670 0.00014 -0.00072 0.00030 -0.00042 1.91629 A6 1.91202 0.00002 -0.00048 -0.00285 -0.00334 1.90868 A7 1.89575 0.00002 -0.00011 -0.00080 -0.00091 1.89484 A8 1.90421 -0.00007 0.00023 -0.00072 -0.00049 1.90372 A9 1.87089 0.00004 0.00038 0.00245 0.00283 1.87372 A10 1.94668 -0.00075 0.00039 -0.00381 -0.00343 1.94325 A11 1.90861 0.00023 -0.00011 0.00021 0.00010 1.90871 A12 1.89766 0.00014 0.00007 0.00071 0.00078 1.89844 A13 1.91945 0.00019 -0.00070 -0.00135 -0.00205 1.91739 A14 1.91087 0.00030 -0.00004 0.00098 0.00095 1.91181 A15 1.87921 -0.00009 0.00039 0.00354 0.00394 1.88315 A16 2.01562 0.00006 0.00048 0.00253 0.00300 2.01862 A17 2.17845 -0.00017 -0.00047 -0.00373 -0.00421 2.17424 A18 2.08884 0.00012 -0.00002 0.00098 0.00096 2.08980 A19 2.13001 -0.00012 -0.00042 -0.00286 -0.00329 2.12672 A20 2.12428 0.00006 -0.00025 -0.00073 -0.00098 2.12330 A21 2.02889 0.00005 0.00068 0.00359 0.00427 2.03316 A22 2.12705 -0.00011 -0.00043 -0.00307 -0.00350 2.12355 A23 2.12634 0.00007 -0.00023 -0.00046 -0.00069 2.12564 A24 2.02979 0.00005 0.00067 0.00353 0.00420 2.03399 D1 -0.07640 -0.00017 -0.00222 -0.11110 -0.11332 -0.18972 D2 -2.18906 -0.00019 -0.00205 -0.11142 -0.11347 -2.30253 D3 2.04373 -0.00034 -0.00180 -0.11288 -0.11469 1.92904 D4 3.06335 -0.00007 -0.00219 -0.10847 -0.11067 2.95268 D5 0.95069 -0.00010 -0.00202 -0.10880 -0.11082 0.83988 D6 -1.09971 -0.00024 -0.00177 -0.11026 -0.11204 -1.21174 D7 -0.00238 -0.00004 -0.00007 -0.00341 -0.00348 -0.00585 D8 3.14100 -0.00011 -0.00015 -0.00203 -0.00218 3.13882 D9 3.13732 0.00006 -0.00004 -0.00071 -0.00075 3.13657 D10 -0.00250 -0.00001 -0.00011 0.00067 0.00055 -0.00194 D11 3.10843 -0.00004 0.00809 -0.00601 0.00209 3.11051 D12 -1.04783 -0.00014 0.00739 -0.01007 -0.00268 -1.05051 D13 0.99962 -0.00004 0.00785 -0.00530 0.00255 1.00217 D14 -1.05013 0.00006 0.00757 -0.00508 0.00249 -1.04765 D15 1.07680 -0.00004 0.00687 -0.00915 -0.00228 1.07452 D16 3.12425 0.00006 0.00732 -0.00437 0.00295 3.12720 D17 0.98384 0.00008 0.00809 -0.00300 0.00508 0.98892 D18 3.11077 -0.00002 0.00739 -0.00707 0.00032 3.11109 D19 -1.12496 0.00008 0.00784 -0.00229 0.00555 -1.11942 D20 -1.13198 -0.00005 0.00098 -0.01052 -0.00953 -1.14151 D21 1.98433 0.00016 0.00122 -0.02061 -0.01938 1.96495 D22 3.03055 0.00003 0.00134 -0.00731 -0.00597 3.02457 D23 -0.13632 0.00024 0.00158 -0.01740 -0.01583 -0.15215 D24 0.96909 -0.00015 0.00130 -0.01142 -0.01012 0.95897 D25 -2.19778 0.00006 0.00154 -0.02151 -0.01998 -2.21776 D26 0.01879 0.00008 0.00034 0.01262 0.01296 0.03175 D27 -3.12005 -0.00025 -0.00013 0.01307 0.01293 -3.10712 D28 3.13412 0.00030 0.00059 0.00215 0.00275 3.13687 D29 -0.00473 -0.00004 0.00012 0.00260 0.00272 -0.00200 Item Value Threshold Converged? Maximum Force 0.000751 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.208167 0.001800 NO RMS Displacement 0.057478 0.001200 NO Predicted change in Energy=-6.227205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331200 -0.238604 -1.534730 2 6 0 1.294242 -0.607267 -0.416456 3 1 0 -0.349504 -1.011098 -1.848366 4 6 0 0.937147 -1.958127 0.254200 5 1 0 1.289240 0.166909 0.342510 6 1 0 2.302884 -0.664306 -0.814300 7 6 0 1.933998 -2.318154 1.329569 8 1 0 -0.057997 -1.895944 0.680323 9 1 0 0.926840 -2.734001 -0.506145 10 1 0 2.936098 -2.515048 0.989186 11 6 0 0.286482 0.937411 -2.122809 12 1 0 0.943942 1.739080 -1.838799 13 1 0 -0.411609 1.147063 -2.910530 14 6 0 1.660889 -2.363709 2.615814 15 1 0 0.672802 -2.168331 2.989987 16 1 0 2.412933 -2.595259 3.345643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521150 0.000000 3 H 1.076324 2.217059 0.000000 4 C 2.554251 1.549878 2.640666 0.000000 5 H 2.146232 1.084160 2.978778 2.155817 0.000000 6 H 2.141910 1.085768 2.867878 2.163540 1.748315 7 C 3.885575 2.526861 4.125779 1.509885 2.750552 8 H 2.793691 2.166141 2.694847 1.084324 2.486871 9 H 2.764015 2.160099 2.529626 1.086375 3.044147 10 H 4.282270 2.882906 4.594426 2.201402 3.212978 11 C 1.315617 2.512619 2.067966 3.802325 2.770739 12 H 2.092641 2.766065 3.039173 4.248533 2.710915 13 H 2.089178 3.493996 2.406181 4.634314 3.799455 14 C 4.848830 3.523376 5.079384 2.503102 3.421997 15 H 4.930883 3.798285 5.078776 2.756555 3.583641 16 H 5.805641 4.399655 6.092483 3.484380 4.232147 6 7 8 9 10 6 H 0.000000 7 C 2.732666 0.000000 8 H 3.053620 2.137247 0.000000 9 H 2.504416 2.134746 1.754978 0.000000 10 H 2.660596 1.076490 3.072993 2.514174 0.000000 11 C 2.888524 5.023139 4.000515 4.062380 5.350183 12 H 2.944925 5.242129 4.534673 4.667410 5.483046 13 H 3.878622 5.957184 4.720081 4.757644 6.310783 14 C 3.881471 1.315709 2.630493 3.228401 2.072434 15 H 4.403619 2.090467 2.437788 3.550698 3.040711 16 H 4.587572 2.090626 3.701143 4.130858 2.415165 11 12 13 14 15 11 C 0.000000 12 H 1.074983 0.000000 13 H 1.073214 1.826639 0.000000 14 C 5.936408 6.098399 6.867405 0.000000 15 H 5.994628 6.217601 6.854480 1.074473 0.000000 16 H 6.848760 6.915408 7.818101 1.073236 1.826694 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 -1.893259 0.331221 -0.057818 2 6 0 -0.553913 -0.323765 0.243918 3 1 0 -1.882973 1.401491 -0.171340 4 6 0 0.637615 0.651832 0.069012 5 1 0 -0.404126 -1.172921 -0.413274 6 1 0 -0.558344 -0.699422 1.262620 7 6 0 1.947828 -0.013165 0.416677 8 1 0 0.664773 1.006075 -0.955455 9 1 0 0.483580 1.511255 0.715446 10 1 0 2.065670 -0.300455 1.447409 11 6 0 -3.029983 -0.319181 -0.183060 12 1 0 -3.086150 -1.387953 -0.082262 13 1 0 -3.950371 0.190766 -0.394314 14 6 0 2.900344 -0.284534 -0.449443 15 1 0 2.813435 -0.015895 -1.486155 16 1 0 3.802710 -0.787389 -0.158395 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2072984 1.3351198 1.3128041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1927802897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689202305 A.U. after 13 cycles Convg = 0.2313D-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 0.000240373 -0.000746987 0.001267830 2 6 -0.001062144 -0.000406212 0.000058307 3 1 0.000438947 -0.000531653 -0.000371287 4 6 0.000592829 0.000306982 -0.000134245 5 1 0.000556733 0.000258404 -0.000159109 6 1 0.000346353 -0.000662508 0.000004031 7 6 -0.000197688 0.001852260 -0.000598385 8 1 -0.000275785 -0.000010677 -0.000277132 9 1 -0.000364214 -0.000143279 -0.000308874 10 1 0.000158075 -0.000227733 -0.000289798 11 6 -0.000372717 0.000222897 0.000464795 12 1 -0.000208595 0.000343286 -0.000186887 13 1 0.000268738 0.000245755 -0.000230650 14 6 0.000112329 -0.000025810 0.000077746 15 1 0.000074220 -0.000002928 0.000439130 16 1 -0.000307454 -0.000471796 0.000244528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852260 RMS 0.000485826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001431709 RMS 0.000399602 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 5 6 7 DE= -1.83D-04 DEPred=-6.23D-05 R= 2.94D+00 SS= 1.41D+00 RLast= 2.79D-01 DXNew= 2.5430D+00 8.3712D-01 Trust test= 2.94D+00 RLast= 2.79D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.00278 0.00196 0.00237 0.00709 0.01249 Eigenvalues --- 0.02394 0.02559 0.02661 0.02682 0.03982 Eigenvalues --- 0.04093 0.05234 0.05329 0.09090 0.09312 Eigenvalues --- 0.12596 0.12703 0.14138 0.15974 0.15997 Eigenvalues --- 0.16000 0.16001 0.16105 0.19846 0.21734 Eigenvalues --- 0.21982 0.24026 0.27680 0.28469 0.29364 Eigenvalues --- 0.36680 0.37206 0.37221 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37248 0.37645 Eigenvalues --- 0.53923 0.57201 Use linear search instead of GDIIS. RFO step: Lambda=-3.29824489D-03 EMin=-2.77539891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09666821 RMS(Int)= 0.05787545 Iteration 2 RMS(Cart)= 0.08688766 RMS(Int)= 0.00433170 Iteration 3 RMS(Cart)= 0.00549001 RMS(Int)= 0.00066429 Iteration 4 RMS(Cart)= 0.00002026 RMS(Int)= 0.00066400 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87456 -0.00104 0.00000 -0.01474 -0.01474 2.85982 R2 2.03396 0.00021 0.00000 0.00047 0.00047 2.03443 R3 2.48616 0.00072 0.00000 0.00165 0.00165 2.48780 R4 2.92884 -0.00143 0.00000 -0.01559 -0.01559 2.91325 R5 2.04877 0.00007 0.00000 -0.00003 -0.00003 2.04873 R6 2.05180 0.00036 0.00000 0.00525 0.00525 2.05706 R7 2.85327 -0.00046 0.00000 -0.00889 -0.00889 2.84438 R8 2.04908 0.00014 0.00000 0.00019 0.00019 2.04927 R9 2.05295 0.00032 0.00000 0.00538 0.00538 2.05833 R10 2.03427 0.00028 0.00000 0.00178 0.00178 2.03605 R11 2.48633 0.00079 0.00000 0.00262 0.00262 2.48895 R12 2.03142 0.00008 0.00000 -0.00071 -0.00071 2.03072 R13 2.02808 0.00004 0.00000 0.00141 0.00141 2.02949 R14 2.03046 0.00008 0.00000 -0.00073 -0.00073 2.02973 R15 2.02812 0.00005 0.00000 0.00147 0.00147 2.02959 A1 2.02714 -0.00035 0.00000 -0.00720 -0.00760 2.01954 A2 2.17338 0.00018 0.00000 0.00674 0.00633 2.17971 A3 2.08266 0.00017 0.00000 0.00042 0.00001 2.08268 A4 1.96436 -0.00089 0.00000 -0.01278 -0.01285 1.95151 A5 1.91629 0.00033 0.00000 0.01273 0.01275 1.92903 A6 1.90868 0.00046 0.00000 0.00217 0.00197 1.91065 A7 1.89484 0.00033 0.00000 0.01114 0.01120 1.90604 A8 1.90372 -0.00005 0.00000 -0.01285 -0.01291 1.89081 A9 1.87372 -0.00016 0.00000 0.00004 0.00006 1.87377 A10 1.94325 -0.00070 0.00000 -0.01207 -0.01204 1.93121 A11 1.90871 0.00012 0.00000 0.00203 0.00205 1.91076 A12 1.89844 0.00007 0.00000 -0.00164 -0.00160 1.89684 A13 1.91739 0.00039 0.00000 0.00680 0.00678 1.92418 A14 1.91181 0.00038 0.00000 0.01285 0.01283 1.92464 A15 1.88315 -0.00025 0.00000 -0.00796 -0.00800 1.87515 A16 2.01862 -0.00045 0.00000 -0.00927 -0.01220 2.00641 A17 2.17424 0.00054 0.00000 0.01486 0.01192 2.18616 A18 2.08980 -0.00007 0.00000 -0.00125 -0.00422 2.08558 A19 2.12672 0.00034 0.00000 0.00406 0.00397 2.13070 A20 2.12330 0.00018 0.00000 0.00642 0.00634 2.12964 A21 2.03316 -0.00051 0.00000 -0.01041 -0.01050 2.02266 A22 2.12355 0.00036 0.00000 0.00489 0.00387 2.12742 A23 2.12564 0.00017 0.00000 0.00594 0.00493 2.13057 A24 2.03399 -0.00053 0.00000 -0.01064 -0.01165 2.02234 D1 -0.18972 -0.00036 0.00000 -0.40579 -0.40574 -0.59547 D2 -2.30253 -0.00043 0.00000 -0.42033 -0.42026 -2.72278 D3 1.92904 -0.00069 0.00000 -0.42909 -0.42906 1.49998 D4 2.95268 -0.00023 0.00000 -0.35194 -0.35199 2.60069 D5 0.83988 -0.00029 0.00000 -0.36648 -0.36650 0.47337 D6 -1.21174 -0.00056 0.00000 -0.37524 -0.37531 -1.58705 D7 -0.00585 -0.00018 0.00000 -0.04543 -0.04548 -0.05134 D8 3.13882 -0.00030 0.00000 -0.07015 -0.07021 3.06861 D9 3.13657 -0.00003 0.00000 0.01002 0.01007 -3.13654 D10 -0.00194 -0.00015 0.00000 -0.01471 -0.01465 -0.01659 D11 3.11051 -0.00005 0.00000 -0.03157 -0.03151 3.07900 D12 -1.05051 0.00006 0.00000 -0.02954 -0.02948 -1.07999 D13 1.00217 -0.00012 0.00000 -0.03889 -0.03884 0.96333 D14 -1.04765 0.00002 0.00000 -0.01606 -0.01605 -1.06370 D15 1.07452 0.00014 0.00000 -0.01403 -0.01402 1.06050 D16 3.12720 -0.00005 0.00000 -0.02339 -0.02338 3.10381 D17 0.98892 -0.00002 0.00000 -0.01689 -0.01695 0.97197 D18 3.11109 0.00010 0.00000 -0.01486 -0.01492 3.09616 D19 -1.11942 -0.00009 0.00000 -0.02421 -0.02429 -1.14370 D20 -1.14151 -0.00013 0.00000 -0.04589 -0.04571 -1.18722 D21 1.96495 0.00029 0.00000 0.09836 0.09822 2.06316 D22 3.02457 -0.00008 0.00000 -0.04508 -0.04489 2.97969 D23 -0.15215 0.00034 0.00000 0.09917 0.09904 -0.05311 D24 0.95897 -0.00024 0.00000 -0.04717 -0.04705 0.91192 D25 -2.21776 0.00018 0.00000 0.09708 0.09688 -2.12088 D26 0.03175 -0.00026 0.00000 -0.06190 -0.06204 -0.03029 D27 -3.10712 -0.00065 0.00000 -0.14912 -0.14918 3.02688 D28 3.13687 0.00017 0.00000 0.08771 0.08778 -3.05854 D29 -0.00200 -0.00022 0.00000 0.00050 0.00063 -0.00137 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.619746 0.001800 NO RMS Displacement 0.176151 0.001200 NO Predicted change in Energy=-2.752003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427496 -0.283095 -1.607376 2 6 0 1.368196 -0.633234 -0.474808 3 1 0 -0.024775 -1.118407 -2.114047 4 6 0 0.912051 -1.898702 0.278277 5 1 0 1.443345 0.190951 0.225505 6 1 0 2.365115 -0.812642 -0.873433 7 6 0 1.910222 -2.272732 1.340977 8 1 0 -0.061516 -1.723787 0.722741 9 1 0 0.802221 -2.710990 -0.439028 10 1 0 2.862185 -2.615082 0.970274 11 6 0 0.184533 0.938383 -2.034111 12 1 0 0.615986 1.803357 -1.564589 13 1 0 -0.441747 1.130179 -2.885212 14 6 0 1.662565 -2.320351 2.633704 15 1 0 0.701806 -2.060270 3.037389 16 1 0 2.381904 -2.692965 3.338836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513349 0.000000 3 H 1.076573 2.205190 0.000000 4 C 2.529954 1.541627 2.685091 0.000000 5 H 2.148516 1.084143 3.056680 2.156782 0.000000 6 H 2.138565 1.088547 2.710016 2.148803 1.750578 7 C 3.853560 2.505758 4.124787 1.505183 2.744447 8 H 2.782835 2.160441 2.900896 1.084425 2.485572 9 H 2.720318 2.153759 2.454777 1.089220 3.045308 10 H 4.243837 2.871930 4.481920 2.189767 3.231348 11 C 1.316489 2.510471 2.068957 3.731685 2.692420 12 H 2.095386 2.773160 3.041247 4.145968 2.547315 13 H 2.094228 3.492216 2.413442 4.584164 3.756632 14 C 4.864419 3.549065 5.180050 2.507807 3.486275 15 H 4.980706 3.849160 5.286994 2.771823 3.677576 16 H 5.838853 4.451289 6.164841 3.486882 4.346343 6 7 8 9 10 6 H 0.000000 7 C 2.691171 0.000000 8 H 3.044091 2.138062 0.000000 9 H 2.497012 2.141998 1.752233 0.000000 10 H 2.625857 1.077431 3.066546 2.497755 0.000000 11 C 3.027904 4.967946 3.840303 4.030354 5.368730 12 H 3.221894 5.170287 4.258125 4.656275 5.567184 13 H 3.962358 5.913733 4.615953 4.720789 6.309336 14 C 3.881594 1.317097 2.641992 3.214728 2.071944 15 H 4.429187 2.093614 2.460381 3.538219 3.041055 16 H 4.612928 2.095357 3.708580 4.094873 2.418020 11 12 13 14 15 11 C 0.000000 12 H 1.074608 0.000000 13 H 1.073958 1.820993 0.000000 14 C 5.881532 5.977119 6.840521 0.000000 15 H 5.914356 6.009424 6.823773 1.074087 0.000000 16 H 6.847167 6.883237 7.831234 1.074012 1.820414 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 -1.898753 0.324325 -0.075328 2 6 0 -0.558466 -0.146451 0.446423 3 1 0 -1.952408 1.362407 -0.355536 4 6 0 0.612683 0.575884 -0.248745 5 1 0 -0.450812 -1.216214 0.307199 6 1 0 -0.495866 0.049890 1.515285 7 6 0 1.927479 0.152705 0.349425 8 1 0 0.594871 0.354907 -1.310267 9 1 0 0.475551 1.650614 -0.136714 10 1 0 2.090656 0.476653 1.363964 11 6 0 -2.982255 -0.419945 -0.147642 12 1 0 -2.979964 -1.459319 0.125269 13 1 0 -3.927405 -0.020415 -0.464585 14 6 0 2.897174 -0.457327 -0.300416 15 1 0 2.803372 -0.729240 -1.335272 16 1 0 3.854827 -0.644427 0.148357 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7788379 1.3496943 1.3292756 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6625602164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689773628 A.U. after 13 cycles Convg = 0.6164D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003484375 0.002446988 -0.003294861 2 6 -0.001830907 0.001192680 -0.001978730 3 1 0.000379873 -0.000482785 -0.000303135 4 6 -0.001469812 0.004524985 0.002531747 5 1 0.000197126 0.000286064 -0.000784789 6 1 -0.001085938 0.000334136 -0.000924384 7 6 -0.001756442 -0.014114122 0.001379336 8 1 -0.000031223 0.000209605 0.000139052 9 1 0.001840351 0.000048275 0.002413489 10 1 0.001610305 0.003764887 0.000749682 11 6 -0.000343504 0.000569730 -0.000072359 12 1 0.000354482 -0.000200644 0.000516742 13 1 -0.001309387 -0.000693819 0.001275132 14 6 -0.001632248 -0.003781382 -0.001129205 15 1 -0.000120762 0.001988770 -0.000108970 16 1 0.001713710 0.003906632 -0.000408746 ------------------------------------------------------------------- Cartesian Forces: Max 0.014114122 RMS 0.002685469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005507560 RMS 0.001681728 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.71D-04 DEPred=-2.75D-03 R= 2.08D-01 Trust test= 2.08D-01 RLast= 1.00D+00 DXMaxT set to 1.51D+00 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00206 0.00286 0.01259 0.01811 Eigenvalues --- 0.02529 0.02648 0.02684 0.03998 0.04081 Eigenvalues --- 0.04899 0.05322 0.05384 0.08981 0.09520 Eigenvalues --- 0.12570 0.12826 0.14802 0.15949 0.15990 Eigenvalues --- 0.16000 0.16001 0.16134 0.20540 0.21874 Eigenvalues --- 0.22185 0.24763 0.27941 0.28517 0.33929 Eigenvalues --- 0.36708 0.37208 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37240 0.37289 0.37710 Eigenvalues --- 0.53953 0.58566 RFO step: Lambda=-1.66444355D-03 EMin= 2.33094077D-04 Quartic linear search produced a step of -0.21683. Iteration 1 RMS(Cart)= 0.09737276 RMS(Int)= 0.00406337 Iteration 2 RMS(Cart)= 0.00595498 RMS(Int)= 0.00004865 Iteration 3 RMS(Cart)= 0.00001523 RMS(Int)= 0.00004635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85982 0.00019 0.00320 -0.01051 -0.00731 2.85251 R2 2.03443 0.00036 -0.00010 0.00157 0.00147 2.03590 R3 2.48780 -0.00062 -0.00036 0.00115 0.00080 2.48860 R4 2.91325 0.00551 0.00338 -0.00269 0.00069 2.91394 R5 2.04873 -0.00028 0.00001 -0.00071 -0.00070 2.04803 R6 2.05706 -0.00071 -0.00114 0.00301 0.00188 2.05893 R7 2.84438 0.00226 0.00193 0.00007 0.00199 2.84638 R8 2.04927 0.00012 -0.00004 0.00055 0.00051 2.04978 R9 2.05833 -0.00181 -0.00117 0.00115 -0.00002 2.05831 R10 2.03605 -0.00003 -0.00039 0.00155 0.00116 2.03721 R11 2.48895 -0.00169 -0.00057 0.00087 0.00030 2.48925 R12 2.03072 0.00021 0.00015 0.00047 0.00063 2.03134 R13 2.02949 -0.00037 -0.00030 -0.00001 -0.00031 2.02917 R14 2.02973 0.00055 0.00016 0.00082 0.00098 2.03071 R15 2.02959 -0.00048 -0.00032 -0.00003 -0.00035 2.02924 A1 2.01954 -0.00030 0.00165 -0.00658 -0.00489 2.01465 A2 2.17971 0.00006 -0.00137 0.00292 0.00159 2.18130 A3 2.08268 0.00030 0.00000 0.00395 0.00399 2.08667 A4 1.95151 0.00325 0.00279 -0.00270 0.00010 1.95161 A5 1.92903 -0.00123 -0.00276 0.00198 -0.00078 1.92825 A6 1.91065 -0.00187 -0.00043 0.00010 -0.00029 1.91036 A7 1.90604 -0.00109 -0.00243 0.00396 0.00152 1.90755 A8 1.89081 0.00043 0.00280 -0.00328 -0.00047 1.89033 A9 1.87377 0.00043 -0.00001 -0.00006 -0.00007 1.87370 A10 1.93121 0.00517 0.00261 0.00240 0.00500 1.93621 A11 1.91076 -0.00151 -0.00044 -0.00076 -0.00123 1.90952 A12 1.89684 -0.00034 0.00035 -0.00242 -0.00207 1.89476 A13 1.92418 -0.00118 -0.00147 0.00625 0.00478 1.92896 A14 1.92464 -0.00332 -0.00278 -0.00176 -0.00453 1.92011 A15 1.87515 0.00104 0.00173 -0.00403 -0.00228 1.87287 A16 2.00641 0.00145 0.00265 -0.00249 0.00023 2.00665 A17 2.18616 -0.00126 -0.00258 0.00565 0.00314 2.18929 A18 2.08558 0.00014 0.00092 -0.00022 0.00077 2.08634 A19 2.13070 -0.00034 -0.00086 0.00335 0.00248 2.13318 A20 2.12964 -0.00056 -0.00137 0.00161 0.00023 2.12987 A21 2.02266 0.00093 0.00228 -0.00480 -0.00254 2.02012 A22 2.12742 -0.00011 -0.00084 0.00455 0.00353 2.13095 A23 2.13057 -0.00051 -0.00107 0.00229 0.00104 2.13162 A24 2.02234 0.00096 0.00253 -0.00442 -0.00208 2.02026 D1 -0.59547 -0.00068 0.08798 -0.26622 -0.17826 -0.77373 D2 -2.72278 -0.00066 0.09113 -0.27082 -0.17972 -2.90251 D3 1.49998 0.00069 0.09303 -0.27200 -0.17898 1.32100 D4 2.60069 -0.00190 0.07632 -0.27258 -0.19623 2.40446 D5 0.47337 -0.00189 0.07947 -0.27718 -0.19769 0.27568 D6 -1.58705 -0.00053 0.08138 -0.27836 -0.19695 -1.78400 D7 -0.05134 0.00061 0.00986 -0.01723 -0.00733 -0.05867 D8 3.06861 0.00214 0.01522 -0.00762 0.00764 3.07625 D9 -3.13654 -0.00064 -0.00218 -0.02350 -0.02573 3.12092 D10 -0.01659 0.00090 0.00318 -0.01389 -0.01075 -0.02734 D11 3.07900 -0.00055 0.00683 0.01408 0.02090 3.09990 D12 -1.07999 0.00033 0.00639 0.02295 0.02933 -1.05066 D13 0.96333 0.00054 0.00842 0.01632 0.02473 0.98806 D14 -1.06370 -0.00070 0.00348 0.01755 0.02103 -1.04267 D15 1.06050 0.00018 0.00304 0.02643 0.02946 1.08996 D16 3.10381 0.00040 0.00507 0.01979 0.02486 3.12868 D17 0.97197 -0.00054 0.00368 0.01782 0.02151 0.99348 D18 3.09616 0.00034 0.00324 0.02669 0.02994 3.12610 D19 -1.14370 0.00056 0.00527 0.02005 0.02534 -1.11837 D20 -1.18722 0.00191 0.00991 0.03027 0.04017 -1.14705 D21 2.06316 -0.00163 -0.02130 -0.00125 -0.02252 2.04065 D22 2.97969 0.00117 0.00973 0.02549 0.03518 3.01486 D23 -0.05311 -0.00236 -0.02148 -0.00604 -0.02751 -0.08062 D24 0.91192 0.00268 0.01020 0.02766 0.03785 0.94977 D25 -2.12088 -0.00086 -0.02101 -0.00386 -0.02484 -2.14572 D26 -0.03029 0.00032 0.01345 -0.01163 0.00186 -0.02843 D27 3.02688 0.00545 0.03235 0.02395 0.05634 3.08322 D28 -3.05854 -0.00343 -0.01903 -0.04437 -0.06344 -3.12198 D29 -0.00137 0.00170 -0.00014 -0.00879 -0.00896 -0.01033 Item Value Threshold Converged? Maximum Force 0.005508 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.344410 0.001800 NO RMS Displacement 0.097288 0.001200 NO Predicted change in Energy=-1.173239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483720 -0.296568 -1.643729 2 6 0 1.418964 -0.674568 -0.520800 3 1 0 0.116253 -1.118007 -2.236091 4 6 0 0.908188 -1.900822 0.262237 5 1 0 1.548186 0.157561 0.161420 6 1 0 2.399681 -0.914285 -0.930466 7 6 0 1.883699 -2.295909 1.339751 8 1 0 -0.062093 -1.675673 0.691688 9 1 0 0.770054 -2.725217 -0.436098 10 1 0 2.836102 -2.653180 0.982725 11 6 0 0.136355 0.935059 -1.954672 12 1 0 0.462670 1.784437 -1.382335 13 1 0 -0.486933 1.154561 -2.801052 14 6 0 1.639212 -2.281462 2.634038 15 1 0 0.698108 -1.950700 3.033663 16 1 0 2.357422 -2.624615 3.354820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509481 0.000000 3 H 1.077351 2.199071 0.000000 4 C 2.527155 1.541992 2.735252 0.000000 5 H 2.144268 1.083772 3.070108 2.157940 0.000000 6 H 2.135702 1.089540 2.638219 2.149499 1.751032 7 C 3.854667 2.511250 4.159082 1.506237 2.742362 8 H 2.766589 2.160062 2.985747 1.084696 2.496984 9 H 2.727398 2.152539 2.500111 1.089211 3.045149 10 H 4.240941 2.860730 4.484987 2.191346 3.198989 11 C 1.316911 2.508381 2.072361 3.681391 2.660004 12 H 2.097464 2.775508 3.045174 4.060079 2.491636 13 H 2.094598 3.489656 2.418177 4.545929 3.729874 14 C 4.855333 3.547340 5.233659 2.510920 3.474328 15 H 4.965895 3.844783 5.366771 2.779824 3.662946 16 H 5.823749 4.438899 6.208944 3.491164 4.311980 6 7 8 9 10 6 H 0.000000 7 C 2.707214 0.000000 8 H 3.044901 2.142611 0.000000 9 H 2.485872 2.139661 1.750974 0.000000 10 H 2.621930 1.078045 3.072418 2.507350 0.000000 11 C 3.097050 4.934125 3.722704 4.013137 5.365854 12 H 3.352507 5.106692 4.068084 4.618099 5.560497 13 H 4.013945 5.888284 4.515523 4.714414 6.313352 14 C 3.892708 1.317256 2.652195 3.221504 2.073055 15 H 4.436645 2.096219 2.477578 3.555881 3.044806 16 H 4.614184 2.095941 3.721131 4.111073 2.420080 11 12 13 14 15 11 C 0.000000 12 H 1.074939 0.000000 13 H 1.073791 1.819684 0.000000 14 C 5.801797 5.834984 6.772514 0.000000 15 H 5.790221 5.788585 6.714973 1.074607 0.000000 16 H 6.767210 6.743179 7.763201 1.073828 1.819512 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 1.906250 -0.318222 -0.107088 2 6 0 0.557842 -0.049251 0.515797 3 1 0 2.014248 -1.280774 -0.578802 4 6 0 -0.597371 -0.485974 -0.407510 5 1 0 0.451213 1.003697 0.749234 6 1 0 0.474356 -0.599836 1.452271 7 6 0 -1.930844 -0.262559 0.256334 8 1 0 -0.540379 0.063811 -1.340812 9 1 0 -0.471352 -1.541485 -0.644988 10 1 0 -2.113211 -0.870931 1.127428 11 6 0 2.931680 0.507372 -0.073300 12 1 0 2.866293 1.484722 0.369424 13 1 0 3.889037 0.243473 -0.481777 14 6 0 -2.869075 0.557227 -0.171259 15 1 0 -2.737960 1.169018 -1.044929 16 1 0 -3.823135 0.636744 0.315109 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8003729 1.3723233 1.3454989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8620189216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.691297596 A.U. after 13 cycles Convg = 0.5209D-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 0.002232456 0.002363451 -0.002969596 2 6 0.000164414 0.001414990 -0.001067456 3 1 0.000973391 0.000279975 -0.000835922 4 6 -0.002530596 0.001398143 0.002048757 5 1 0.000021129 0.000391759 -0.000452969 6 1 -0.001454567 0.000596588 -0.000642030 7 6 -0.000265769 -0.008211556 0.001623860 8 1 0.000547689 0.000176037 0.000575080 9 1 0.001303062 0.000132495 0.002004634 10 1 0.000245228 0.001406932 0.000717621 11 6 -0.001013645 0.000267569 0.000504737 12 1 0.001377474 -0.000709222 -0.000073655 13 1 -0.001433772 -0.001079937 0.001023292 14 6 -0.001032923 -0.000571064 -0.000716238 15 1 -0.000510676 0.000054683 -0.000884402 16 1 0.001377105 0.002089158 -0.000855711 ------------------------------------------------------------------- Cartesian Forces: Max 0.008211556 RMS 0.001690305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005382553 RMS 0.001303907 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.52D-03 DEPred=-1.17D-03 R= 1.30D+00 SS= 1.41D+00 RLast= 4.83D-01 DXNew= 2.5430D+00 1.4478D+00 Trust test= 1.30D+00 RLast= 4.83D-01 DXMaxT set to 1.51D+00 ITU= 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00206 0.00295 0.01227 0.01451 Eigenvalues --- 0.02487 0.02633 0.02681 0.03748 0.04053 Eigenvalues --- 0.04291 0.05310 0.05353 0.09002 0.09218 Eigenvalues --- 0.12559 0.12665 0.14576 0.15979 0.15996 Eigenvalues --- 0.16000 0.16012 0.16139 0.20032 0.21677 Eigenvalues --- 0.21993 0.24475 0.27978 0.28447 0.29690 Eigenvalues --- 0.36717 0.37221 0.37227 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37243 0.37284 0.37656 Eigenvalues --- 0.53918 0.57711 RFO step: Lambda=-1.27531102D-03 EMin= 2.58209713D-04 Quartic linear search produced a step of 1.03095. Iteration 1 RMS(Cart)= 0.09737969 RMS(Int)= 0.01498987 Iteration 2 RMS(Cart)= 0.02508958 RMS(Int)= 0.00051251 Iteration 3 RMS(Cart)= 0.00049999 RMS(Int)= 0.00041153 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00041153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85251 0.00071 -0.00754 0.00358 -0.00395 2.84855 R2 2.03590 -0.00009 0.00152 -0.00074 0.00077 2.03667 R3 2.48860 -0.00148 0.00082 -0.00162 -0.00080 2.48780 R4 2.91394 0.00538 0.00071 0.01992 0.02063 2.93458 R5 2.04803 0.00002 -0.00072 -0.00027 -0.00100 2.04704 R6 2.05893 -0.00120 0.00193 -0.00516 -0.00323 2.05571 R7 2.84638 0.00117 0.00205 0.00370 0.00576 2.85213 R8 2.04978 -0.00023 0.00053 -0.00195 -0.00142 2.04836 R9 2.05831 -0.00155 -0.00002 -0.00568 -0.00570 2.05261 R10 2.03721 -0.00049 0.00120 -0.00255 -0.00136 2.03585 R11 2.48925 -0.00237 0.00031 -0.00306 -0.00275 2.48650 R12 2.03134 -0.00018 0.00064 -0.00116 -0.00052 2.03083 R13 2.02917 -0.00020 -0.00032 -0.00077 -0.00110 2.02807 R14 2.03071 0.00014 0.00101 -0.00015 0.00087 2.03158 R15 2.02924 -0.00032 -0.00036 -0.00115 -0.00151 2.02773 A1 2.01465 0.00027 -0.00504 0.00556 -0.00006 2.01460 A2 2.18130 -0.00017 0.00164 -0.00531 -0.00425 2.17705 A3 2.08667 -0.00007 0.00411 0.00108 0.00461 2.09128 A4 1.95161 0.00215 0.00010 0.00353 0.00364 1.95525 A5 1.92825 -0.00077 -0.00081 -0.00492 -0.00574 1.92251 A6 1.91036 -0.00159 -0.00030 -0.00925 -0.00958 1.90079 A7 1.90755 -0.00082 0.00157 -0.00393 -0.00236 1.90519 A8 1.89033 0.00066 -0.00049 0.01146 0.01099 1.90132 A9 1.87370 0.00032 -0.00008 0.00344 0.00332 1.87702 A10 1.93621 0.00337 0.00516 0.00368 0.00884 1.94505 A11 1.90952 -0.00086 -0.00127 -0.00040 -0.00169 1.90783 A12 1.89476 0.00002 -0.00214 0.00636 0.00425 1.89902 A13 1.92896 -0.00111 0.00493 -0.00713 -0.00223 1.92673 A14 1.92011 -0.00230 -0.00467 -0.01073 -0.01540 1.90471 A15 1.87287 0.00081 -0.00235 0.00863 0.00624 1.87911 A16 2.00665 0.00162 0.00024 0.01315 0.01160 2.01824 A17 2.18929 -0.00202 0.00323 -0.01718 -0.01574 2.17356 A18 2.08634 0.00046 0.00079 0.00511 0.00412 2.09047 A19 2.13318 -0.00085 0.00256 -0.00840 -0.00590 2.12728 A20 2.12987 -0.00050 0.00023 -0.00467 -0.00449 2.12537 A21 2.02012 0.00135 -0.00262 0.01307 0.01039 2.03052 A22 2.13095 -0.00062 0.00364 -0.00694 -0.00384 2.12711 A23 2.13162 -0.00075 0.00108 -0.00738 -0.00683 2.12478 A24 2.02026 0.00141 -0.00214 0.01370 0.01103 2.03129 D1 -0.77373 -0.00064 -0.18378 -0.03057 -0.21440 -0.98813 D2 -2.90251 -0.00054 -0.18529 -0.02451 -0.20983 -3.11234 D3 1.32100 0.00050 -0.18452 -0.02012 -0.20473 1.11627 D4 2.40446 -0.00149 -0.20230 -0.07357 -0.27581 2.12865 D5 0.27568 -0.00138 -0.20381 -0.06751 -0.27124 0.00444 D6 -1.78400 -0.00034 -0.20305 -0.06312 -0.26614 -2.05013 D7 -0.05867 0.00139 -0.00756 0.08649 0.07900 0.02033 D8 3.07625 0.00202 0.00788 0.08448 0.09243 -3.11450 D9 3.12092 0.00051 -0.02652 0.04177 0.01518 3.13609 D10 -0.02734 0.00114 -0.01108 0.03976 0.02861 0.00126 D11 3.09990 -0.00040 0.02154 -0.02823 -0.00667 3.09323 D12 -1.05066 -0.00016 0.03024 -0.03504 -0.00479 -1.05545 D13 0.98806 0.00035 0.02549 -0.02135 0.00416 0.99221 D14 -1.04267 -0.00050 0.02168 -0.03485 -0.01317 -1.05584 D15 1.08996 -0.00026 0.03037 -0.04166 -0.01130 1.07866 D16 3.12868 0.00025 0.02563 -0.02797 -0.00235 3.12633 D17 0.99348 -0.00019 0.02217 -0.02650 -0.00433 0.98914 D18 3.12610 0.00004 0.03086 -0.03331 -0.00246 3.12364 D19 -1.11837 0.00055 0.02612 -0.01962 0.00649 -1.11187 D20 -1.14705 0.00090 0.04141 0.02361 0.06509 -1.08196 D21 2.04065 -0.00086 -0.02321 -0.00410 -0.02733 2.01332 D22 3.01486 0.00047 0.03627 0.02647 0.06278 3.07765 D23 -0.08062 -0.00129 -0.02836 -0.00124 -0.02964 -0.11026 D24 0.94977 0.00159 0.03902 0.02690 0.06593 1.01570 D25 -2.14572 -0.00018 -0.02561 -0.00081 -0.02649 -2.17220 D26 -0.02843 0.00110 0.00191 0.07411 0.07593 0.04750 D27 3.08322 0.00297 0.05808 0.04818 0.10617 -3.09380 D28 -3.12198 -0.00076 -0.06540 0.04509 -0.02022 3.14099 D29 -0.01033 0.00111 -0.00923 0.01916 0.01002 -0.00031 Item Value Threshold Converged? Maximum Force 0.005383 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.374358 0.001800 NO RMS Displacement 0.119493 0.001200 NO Predicted change in Energy=-1.449108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574795 -0.299826 -1.700544 2 6 0 1.486305 -0.711171 -0.572640 3 1 0 0.314354 -1.082654 -2.394024 4 6 0 0.897210 -1.887150 0.252936 5 1 0 1.668036 0.129543 0.085841 6 1 0 2.444672 -1.016131 -0.987262 7 6 0 1.849445 -2.332474 1.335927 8 1 0 -0.049782 -1.583422 0.684089 9 1 0 0.702794 -2.721185 -0.415199 10 1 0 2.798539 -2.711573 0.995135 11 6 0 0.078284 0.908840 -1.860995 12 1 0 0.311703 1.712506 -1.186795 13 1 0 -0.587117 1.143703 -2.669611 14 6 0 1.609135 -2.236986 2.626066 15 1 0 0.674438 -1.863065 3.003281 16 1 0 2.336777 -2.528343 3.358894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507389 0.000000 3 H 1.077759 2.197478 0.000000 4 C 2.537643 1.552912 2.827248 0.000000 5 H 2.137920 1.083246 3.074346 2.165442 0.000000 6 H 2.125630 1.087833 2.553754 2.165965 1.751366 7 C 3.869955 2.530439 4.222687 1.509284 2.767156 8 H 2.779243 2.167892 3.139769 1.083946 2.498609 9 H 2.744353 2.163062 2.598349 1.086194 3.051128 10 H 4.245968 2.860329 4.506767 2.201269 3.190108 11 C 1.316488 2.503361 2.075066 3.599570 2.631498 12 H 2.093474 2.762442 3.044722 3.920863 2.442338 13 H 2.091149 3.483809 2.417698 4.464367 3.702263 14 C 4.852010 3.546113 5.311332 2.502194 3.472272 15 H 4.957783 3.843592 5.465309 2.759458 3.670038 16 H 5.802481 4.413884 6.267079 3.482881 4.269010 6 7 8 9 10 6 H 0.000000 7 C 2.735738 0.000000 8 H 3.055739 2.143137 0.000000 9 H 2.503719 2.128932 1.751945 0.000000 10 H 2.632422 1.077327 3.079352 2.526120 0.000000 11 C 3.173124 4.885022 3.564439 3.956946 5.353938 12 H 3.469125 5.009056 3.807102 4.517292 5.524278 13 H 4.084963 5.836521 4.355829 4.656565 6.305250 14 C 3.904453 1.315799 2.636366 3.210171 2.073608 15 H 4.446961 2.093098 2.445679 3.524653 3.043751 16 H 4.602989 2.090037 3.707172 4.117144 2.415399 11 12 13 14 15 11 C 0.000000 12 H 1.074666 0.000000 13 H 1.073210 1.824872 0.000000 14 C 5.689767 5.640898 6.655582 0.000000 15 H 5.630279 5.520238 6.543231 1.075066 0.000000 16 H 6.645469 6.538273 7.640415 1.073027 1.825493 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 1.925798 -0.336973 -0.096606 2 6 0 0.560611 -0.239831 0.535098 3 1 0 2.109455 -1.233353 -0.666113 4 6 0 -0.577053 -0.365603 -0.514396 5 1 0 0.458163 0.702598 1.059267 6 1 0 0.454059 -1.036227 1.268432 7 6 0 -1.936943 -0.334095 0.139547 8 1 0 -0.487309 0.436293 -1.238169 9 1 0 -0.459829 -1.304973 -1.046993 10 1 0 -2.140012 -1.134370 0.831613 11 6 0 2.857429 0.589666 -0.015700 12 1 0 2.707897 1.498051 0.538724 13 1 0 3.806215 0.481425 -0.505463 14 6 0 -2.832212 0.612130 -0.046138 15 1 0 -2.664605 1.426376 -0.727812 16 1 0 -3.769809 0.612408 0.475686 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7164148 1.4045603 1.3663343 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0593348673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692379468 A.U. after 13 cycles Convg = 0.3646D-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 -0.002868934 -0.000446139 0.000960860 2 6 0.002403794 -0.000003744 -0.000474216 3 1 0.000370811 0.000732516 -0.000228326 4 6 -0.000059923 -0.001691635 -0.001050043 5 1 0.000132797 0.000076167 0.000395377 6 1 0.000076328 -0.000853007 0.001226624 7 6 0.000549820 0.003767040 -0.000031312 8 1 0.000394647 0.000260438 0.000050085 9 1 -0.000695710 0.000080257 -0.001173108 10 1 -0.000471044 -0.000261908 -0.000023998 11 6 -0.000548393 -0.000805206 0.000084231 12 1 -0.000151699 -0.000228906 0.000100544 13 1 0.000600164 0.000359456 -0.000598051 14 6 0.000008642 -0.000420646 0.000529677 15 1 0.000599156 0.000426728 -0.000189180 16 1 -0.000340457 -0.000991412 0.000420836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767040 RMS 0.000952462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002017061 RMS 0.000642923 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.08D-03 DEPred=-1.45D-03 R= 7.47D-01 SS= 1.41D+00 RLast= 6.35D-01 DXNew= 2.5430D+00 1.9046D+00 Trust test= 7.47D-01 RLast= 6.35D-01 DXMaxT set to 1.90D+00 ITU= 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00206 0.00294 0.01277 0.01688 Eigenvalues --- 0.02597 0.02671 0.02945 0.03710 0.04033 Eigenvalues --- 0.04423 0.05292 0.05333 0.09069 0.09595 Eigenvalues --- 0.12663 0.12793 0.14579 0.15982 0.15999 Eigenvalues --- 0.16000 0.16016 0.16166 0.20457 0.21593 Eigenvalues --- 0.21996 0.24739 0.27941 0.28596 0.30254 Eigenvalues --- 0.36708 0.37221 0.37224 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37250 0.37265 0.37707 Eigenvalues --- 0.53975 0.57592 RFO step: Lambda=-8.95975071D-04 EMin= 2.29295509D-04 Quartic linear search produced a step of -0.10224. Iteration 1 RMS(Cart)= 0.09839322 RMS(Int)= 0.03220853 Iteration 2 RMS(Cart)= 0.04942053 RMS(Int)= 0.00135880 Iteration 3 RMS(Cart)= 0.00170581 RMS(Int)= 0.00008830 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00008829 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84855 0.00123 0.00040 -0.00608 -0.00568 2.84287 R2 2.03667 -0.00047 -0.00008 -0.00042 -0.00050 2.03617 R3 2.48780 -0.00053 0.00008 -0.00056 -0.00048 2.48732 R4 2.93458 -0.00166 -0.00211 -0.00596 -0.00807 2.92651 R5 2.04704 0.00032 0.00010 0.00011 0.00021 2.04725 R6 2.05571 -0.00016 0.00033 0.00223 0.00256 2.05827 R7 2.85213 -0.00002 -0.00059 -0.00268 -0.00327 2.84887 R8 2.04836 -0.00025 0.00014 -0.00067 -0.00052 2.04784 R9 2.05261 0.00078 0.00058 0.00307 0.00365 2.05626 R10 2.03585 -0.00032 0.00014 0.00007 0.00021 2.03607 R11 2.48650 0.00063 0.00028 0.00100 0.00128 2.48778 R12 2.03083 -0.00014 0.00005 -0.00072 -0.00066 2.03016 R13 2.02807 0.00016 0.00011 0.00079 0.00090 2.02897 R14 2.03158 -0.00044 -0.00009 -0.00096 -0.00105 2.03053 R15 2.02773 0.00033 0.00015 0.00105 0.00121 2.02894 A1 2.01460 0.00018 0.00001 -0.00340 -0.00353 2.01107 A2 2.17705 0.00045 0.00043 0.00498 0.00528 2.18233 A3 2.09128 -0.00062 -0.00047 -0.00094 -0.00155 2.08973 A4 1.95525 -0.00202 -0.00037 -0.01090 -0.01127 1.94398 A5 1.92251 0.00068 0.00059 0.00625 0.00682 1.92932 A6 1.90079 0.00164 0.00098 0.00844 0.00934 1.91013 A7 1.90519 0.00030 0.00024 0.00244 0.00271 1.90790 A8 1.90132 -0.00034 -0.00112 -0.00764 -0.00874 1.89258 A9 1.87702 -0.00020 -0.00034 0.00175 0.00137 1.87839 A10 1.94505 -0.00100 -0.00090 -0.00529 -0.00620 1.93885 A11 1.90783 0.00008 0.00017 -0.00304 -0.00288 1.90496 A12 1.89902 -0.00025 -0.00043 -0.00098 -0.00141 1.89761 A13 1.92673 0.00008 0.00023 0.00087 0.00107 1.92779 A14 1.90471 0.00121 0.00157 0.01066 0.01223 1.91694 A15 1.87911 -0.00009 -0.00064 -0.00210 -0.00275 1.87636 A16 2.01824 -0.00058 -0.00119 -0.00454 -0.00611 2.01213 A17 2.17356 0.00099 0.00161 0.00795 0.00917 2.18273 A18 2.09047 -0.00038 -0.00042 -0.00142 -0.00222 2.08824 A19 2.12728 -0.00022 0.00060 -0.00024 0.00032 2.12760 A20 2.12537 0.00022 0.00046 0.00343 0.00385 2.12922 A21 2.03052 0.00000 -0.00106 -0.00310 -0.00421 2.02631 A22 2.12711 -0.00024 0.00039 0.00044 0.00080 2.12791 A23 2.12478 0.00039 0.00070 0.00358 0.00424 2.12902 A24 2.03129 -0.00016 -0.00113 -0.00402 -0.00518 2.02610 D1 -0.98813 -0.00049 0.02192 -0.34084 -0.31889 -1.30702 D2 -3.11234 0.00002 0.02145 -0.34091 -0.31941 2.85143 D3 1.11627 -0.00110 0.02093 -0.35167 -0.33077 0.78550 D4 2.12865 0.00000 0.02820 -0.31087 -0.28266 1.84599 D5 0.00444 0.00051 0.02773 -0.31094 -0.28318 -0.27874 D6 -2.05013 -0.00061 0.02721 -0.32170 -0.29454 -2.34467 D7 0.02033 -0.00046 -0.00808 -0.02768 -0.03577 -0.01544 D8 -3.11450 -0.00104 -0.00945 -0.04414 -0.05361 3.11508 D9 3.13609 0.00006 -0.00155 0.00349 0.00196 3.13805 D10 0.00126 -0.00051 -0.00292 -0.01297 -0.01588 -0.01462 D11 3.09323 0.00065 0.00068 -0.00119 -0.00049 3.09274 D12 -1.05545 0.00014 0.00049 -0.00569 -0.00517 -1.06062 D13 0.99221 -0.00006 -0.00042 -0.01048 -0.01088 0.98133 D14 -1.05584 0.00038 0.00135 0.00117 0.00252 -1.05332 D15 1.07866 -0.00013 0.00115 -0.00333 -0.00217 1.07650 D16 3.12633 -0.00033 0.00024 -0.00812 -0.00788 3.11845 D17 0.98914 0.00011 0.00044 0.00031 0.00073 0.98987 D18 3.12364 -0.00040 0.00025 -0.00419 -0.00396 3.11969 D19 -1.11187 -0.00060 -0.00066 -0.00898 -0.00967 -1.12154 D20 -1.08196 -0.00060 -0.00666 -0.03456 -0.04119 -1.12316 D21 2.01332 0.00021 0.00279 0.01564 0.01842 2.03174 D22 3.07765 -0.00007 -0.00642 -0.02770 -0.03410 3.04355 D23 -0.11026 0.00073 0.00303 0.02250 0.02552 -0.08474 D24 1.01570 -0.00075 -0.00674 -0.03212 -0.03886 0.97684 D25 -2.17220 0.00006 0.00271 0.01807 0.02075 -2.15145 D26 0.04750 -0.00095 -0.00776 -0.04140 -0.04918 -0.00168 D27 -3.09380 -0.00132 -0.01086 -0.05789 -0.06876 3.12063 D28 3.14099 -0.00012 0.00207 0.01068 0.01276 -3.12943 D29 -0.00031 -0.00049 -0.00102 -0.00581 -0.00682 -0.00712 Item Value Threshold Converged? Maximum Force 0.002017 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.514157 0.001800 NO RMS Displacement 0.145885 0.001200 NO Predicted change in Energy=-7.501310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652695 -0.297906 -1.736385 2 6 0 1.552087 -0.733662 -0.611939 3 1 0 0.576384 -0.990614 -2.558166 4 6 0 0.886627 -1.835944 0.248543 5 1 0 1.806725 0.108991 0.019533 6 1 0 2.479698 -1.130247 -1.022533 7 6 0 1.819296 -2.315713 1.331444 8 1 0 -0.027172 -1.445887 0.681171 9 1 0 0.613684 -2.667080 -0.398551 10 1 0 2.713620 -2.806335 0.984528 11 6 0 -0.008697 0.839340 -1.777668 12 1 0 0.039623 1.553627 -0.976661 13 1 0 -0.619717 1.111938 -2.617399 14 6 0 1.606121 -2.188352 2.624288 15 1 0 0.721869 -1.715520 3.010426 16 1 0 2.296745 -2.566024 3.354468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504384 0.000000 3 H 1.077493 2.192218 0.000000 4 C 2.521949 1.548641 2.947618 0.000000 5 H 2.140234 1.083357 3.060622 2.163746 0.000000 6 H 2.130802 1.089187 2.449544 2.156737 1.753426 7 C 3.852801 2.520123 4.292992 1.507555 2.756893 8 H 2.761279 2.161818 3.326389 1.083670 2.493710 9 H 2.721086 2.159685 2.734203 1.088125 3.050362 10 H 4.235917 2.862488 4.518329 2.195731 3.201999 11 C 1.316234 2.503859 2.073700 3.473368 2.656897 12 H 2.093134 2.766272 3.043424 3.702395 2.490387 13 H 2.093532 3.484945 2.419688 4.378665 3.721147 14 C 4.847503 3.548550 5.417820 2.507195 3.478904 15 H 4.954456 3.843804 5.617462 2.769412 3.667587 16 H 5.810684 4.432206 6.356162 3.488297 4.303210 6 7 8 9 10 6 H 0.000000 7 C 2.717106 0.000000 8 H 3.047398 2.142171 0.000000 9 H 2.496641 2.137718 1.751516 0.000000 10 H 2.625316 1.077439 3.074863 2.518338 0.000000 11 C 3.262148 4.791920 3.356858 3.818940 5.322752 12 H 3.627568 4.844210 3.427820 4.298619 5.477754 13 H 4.144558 5.769830 4.215939 4.552531 6.279958 14 C 3.896412 1.316477 2.644731 3.217401 2.072987 15 H 4.438160 2.093695 2.461543 3.540945 3.043224 16 H 4.610105 2.093619 3.715079 4.114371 2.418295 11 12 13 14 15 11 C 0.000000 12 H 1.074315 0.000000 13 H 1.073686 1.822591 0.000000 14 C 5.581378 5.424311 6.581911 0.000000 15 H 5.476028 5.200927 6.439471 1.074511 0.000000 16 H 6.576503 6.389429 7.595811 1.073666 1.822623 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 -1.936467 -0.355735 0.078957 2 6 0 -0.557846 -0.401664 -0.521431 3 1 0 -2.233962 -1.242243 0.614300 4 6 0 0.535787 -0.235150 0.562326 5 1 0 -0.442685 0.374057 -1.268864 6 1 0 -0.409543 -1.360717 -1.015953 7 6 0 1.914606 -0.350126 -0.036308 8 1 0 0.412345 0.726166 1.047067 9 1 0 0.396892 -1.003922 1.319764 10 1 0 2.155051 -1.312614 -0.456640 11 6 0 -2.769990 0.658220 -0.019061 12 1 0 -2.508468 1.559693 -0.541655 13 1 0 -3.753988 0.629252 0.409553 14 6 0 2.811051 0.613659 -0.061153 15 1 0 2.614152 1.583626 0.357139 16 1 0 3.787350 0.471472 -0.484690 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0653076 1.4460057 1.3917686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6838323519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692127747 A.U. after 13 cycles Convg = 0.2084D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140948 0.001318684 -0.004742111 2 6 0.002006285 -0.000547066 0.000374324 3 1 -0.001162845 0.000373472 0.000254953 4 6 -0.000591172 0.000055071 0.000928162 5 1 -0.000599168 -0.000142620 0.000643909 6 1 -0.001241510 0.001492951 0.000634038 7 6 -0.000732484 -0.003928600 0.000844896 8 1 0.000212678 0.000251700 0.000113289 9 1 0.000598752 0.000323248 0.000912522 10 1 0.000293854 0.000666893 0.000344390 11 6 0.000079818 0.000155648 -0.000166432 12 1 0.001086973 0.000487414 0.000049545 13 1 -0.001105697 -0.001156869 0.000729211 14 6 -0.000492977 -0.000492825 -0.000122900 15 1 -0.000207576 0.000179745 -0.000331964 16 1 0.000714121 0.000963152 -0.000465833 ------------------------------------------------------------------- Cartesian Forces: Max 0.004742111 RMS 0.001149226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003214115 RMS 0.000879610 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= 2.52D-04 DEPred=-7.50D-04 R=-3.36D-01 Trust test=-3.36D-01 RLast= 7.61D-01 DXMaxT set to 9.52D-01 ITU= -1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00205 0.00293 0.01315 0.01685 Eigenvalues --- 0.02506 0.02670 0.03182 0.03663 0.04054 Eigenvalues --- 0.04255 0.05309 0.05365 0.08778 0.09053 Eigenvalues --- 0.12563 0.12622 0.14762 0.15942 0.15997 Eigenvalues --- 0.16013 0.16033 0.16075 0.20178 0.21708 Eigenvalues --- 0.21999 0.24167 0.27758 0.28292 0.30556 Eigenvalues --- 0.36715 0.37176 0.37223 0.37230 0.37230 Eigenvalues --- 0.37231 0.37236 0.37249 0.37272 0.37660 Eigenvalues --- 0.53862 0.57745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.61624505D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.40198 0.59802 Iteration 1 RMS(Cart)= 0.09073823 RMS(Int)= 0.00618543 Iteration 2 RMS(Cart)= 0.00751441 RMS(Int)= 0.00006667 Iteration 3 RMS(Cart)= 0.00005022 RMS(Int)= 0.00004972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004972 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84287 0.00321 0.00340 0.00920 0.01260 2.85547 R2 2.03617 -0.00035 0.00030 -0.00157 -0.00127 2.03489 R3 2.48732 -0.00049 0.00029 -0.00129 -0.00100 2.48632 R4 2.92651 0.00273 0.00483 -0.00038 0.00445 2.93096 R5 2.04725 0.00012 -0.00013 0.00087 0.00074 2.04799 R6 2.05827 -0.00184 -0.00153 -0.00259 -0.00412 2.05415 R7 2.84887 0.00076 0.00195 0.00117 0.00313 2.85199 R8 2.04784 -0.00004 0.00031 -0.00062 -0.00031 2.04753 R9 2.05626 -0.00094 -0.00218 0.00056 -0.00162 2.05464 R10 2.03607 -0.00017 -0.00013 -0.00100 -0.00113 2.03493 R11 2.48778 -0.00084 -0.00077 0.00025 -0.00052 2.48726 R12 2.03016 0.00041 0.00040 0.00011 0.00051 2.03067 R13 2.02897 -0.00023 -0.00054 0.00009 -0.00044 2.02853 R14 2.03053 0.00013 0.00063 -0.00089 -0.00026 2.03027 R15 2.02894 -0.00020 -0.00072 0.00052 -0.00021 2.02873 A1 2.01107 0.00151 0.00211 0.00505 0.00718 2.01825 A2 2.18233 -0.00128 -0.00316 -0.00064 -0.00378 2.17855 A3 2.08973 -0.00022 0.00092 -0.00438 -0.00343 2.08630 A4 1.94398 0.00066 0.00674 -0.00598 0.00074 1.94472 A5 1.92932 -0.00001 -0.00408 0.00129 -0.00280 1.92653 A6 1.91013 -0.00036 -0.00559 0.01192 0.00637 1.91650 A7 1.90790 -0.00064 -0.00162 -0.00602 -0.00767 1.90024 A8 1.89258 0.00027 0.00523 -0.00168 0.00352 1.89610 A9 1.87839 0.00008 -0.00082 0.00065 -0.00013 1.87826 A10 1.93885 0.00207 0.00371 0.00048 0.00419 1.94303 A11 1.90496 -0.00076 0.00172 -0.00520 -0.00347 1.90148 A12 1.89761 -0.00020 0.00084 -0.00032 0.00051 1.89812 A13 1.92779 -0.00050 -0.00064 -0.00384 -0.00446 1.92333 A14 1.91694 -0.00112 -0.00731 0.00726 -0.00006 1.91688 A15 1.87636 0.00045 0.00165 0.00166 0.00332 1.87968 A16 2.01213 0.00078 0.00365 -0.00050 0.00337 2.01550 A17 2.18273 -0.00091 -0.00549 0.00185 -0.00342 2.17931 A18 2.08824 0.00013 0.00133 -0.00147 0.00007 2.08831 A19 2.12760 -0.00027 -0.00019 -0.00211 -0.00228 2.12532 A20 2.12922 -0.00027 -0.00230 0.00031 -0.00197 2.12725 A21 2.02631 0.00055 0.00252 0.00174 0.00428 2.03059 A22 2.12791 -0.00024 -0.00048 -0.00212 -0.00265 2.12526 A23 2.12902 -0.00032 -0.00254 0.00127 -0.00132 2.12771 A24 2.02610 0.00058 0.00310 0.00106 0.00410 2.03021 D1 -1.30702 0.00068 0.19071 0.02501 0.21572 -1.09130 D2 2.85143 0.00105 0.19102 0.03586 0.22688 3.07831 D3 0.78550 0.00119 0.19781 0.02694 0.22481 1.01031 D4 1.84599 -0.00034 0.16904 0.02157 0.19057 2.03656 D5 -0.27874 0.00004 0.16935 0.03242 0.20172 -0.07702 D6 -2.34467 0.00017 0.17614 0.02350 0.19965 -2.14502 D7 -0.01544 0.00144 0.02139 0.00877 0.03013 0.01469 D8 3.11508 0.00199 0.03206 0.00175 0.03377 -3.13433 D9 3.13805 0.00037 -0.00117 0.00513 0.00400 -3.14114 D10 -0.01462 0.00092 0.00950 -0.00188 0.00765 -0.00697 D11 3.09274 -0.00015 0.00029 -0.00427 -0.00399 3.08876 D12 -1.06062 0.00007 0.00309 -0.01227 -0.00920 -1.06982 D13 0.98133 0.00008 0.00651 -0.01337 -0.00688 0.97445 D14 -1.05332 -0.00016 -0.00151 -0.01075 -0.01224 -1.06557 D15 1.07650 0.00006 0.00130 -0.01875 -0.01746 1.05904 D16 3.11845 0.00006 0.00471 -0.01985 -0.01514 3.10332 D17 0.98987 -0.00028 -0.00043 -0.01425 -0.01467 0.97520 D18 3.11969 -0.00006 0.00237 -0.02226 -0.01988 3.09981 D19 -1.12154 -0.00005 0.00578 -0.02335 -0.01756 -1.13910 D20 -1.12316 0.00038 0.02463 -0.02602 -0.00139 -1.12455 D21 2.03174 -0.00050 -0.01102 -0.01548 -0.02650 2.00524 D22 3.04355 0.00028 0.02039 -0.01715 0.00323 3.04678 D23 -0.08474 -0.00059 -0.01526 -0.00662 -0.02188 -0.10662 D24 0.97684 0.00072 0.02324 -0.02133 0.00191 0.97875 D25 -2.15145 -0.00015 -0.01241 -0.01080 -0.02320 -2.17465 D26 -0.00168 0.00040 0.02941 -0.02526 0.00416 0.00248 D27 3.12063 0.00148 0.04112 -0.01167 0.02946 -3.13310 D28 -3.12943 -0.00051 -0.00763 -0.01430 -0.02194 3.13181 D29 -0.00712 0.00056 0.00408 -0.00072 0.00335 -0.00377 Item Value Threshold Converged? Maximum Force 0.003214 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.328155 0.001800 NO RMS Displacement 0.094733 0.001200 NO Predicted change in Energy=-4.781539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601540 -0.300850 -1.713946 2 6 0 1.512260 -0.714306 -0.581285 3 1 0 0.405691 -1.057813 -2.454345 4 6 0 0.895976 -1.871268 0.247703 5 1 0 1.701980 0.125905 0.076411 6 1 0 2.468882 -1.043216 -0.979126 7 6 0 1.838624 -2.331901 1.332575 8 1 0 -0.037914 -1.534438 0.681735 9 1 0 0.670404 -2.698637 -0.420675 10 1 0 2.760451 -2.770471 0.989823 11 6 0 0.042446 0.884072 -1.834163 12 1 0 0.213275 1.665715 -1.116818 13 1 0 -0.603495 1.125379 -2.656860 14 6 0 1.611487 -2.219927 2.624187 15 1 0 0.707727 -1.779926 3.003521 16 1 0 2.320254 -2.557707 3.356361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511052 0.000000 3 H 1.076820 2.202463 0.000000 4 C 2.530015 1.550996 2.864115 0.000000 5 H 2.144404 1.083749 3.079980 2.160482 0.000000 6 H 2.139634 1.087008 2.536384 2.159819 1.751896 7 C 3.864820 2.527051 4.244686 1.509210 2.763589 8 H 2.769464 2.161220 3.202960 1.083507 2.479997 9 H 2.725193 2.161501 2.626441 1.087268 3.047832 10 H 4.250917 2.873008 4.510032 2.198994 3.216158 11 C 1.315705 2.506964 2.070626 3.557328 2.641811 12 H 2.091576 2.763812 3.040330 3.852045 2.451745 13 H 2.091727 3.488390 2.413668 4.434500 3.712806 14 C 4.849974 3.542850 5.347517 2.506231 3.464430 15 H 4.945042 3.825396 5.513708 2.763750 3.631625 16 H 5.809939 4.422221 6.299169 3.487624 4.282768 6 7 8 9 10 6 H 0.000000 7 C 2.720643 0.000000 8 H 3.046930 2.140311 0.000000 9 H 2.507351 2.138485 1.752820 0.000000 10 H 2.635372 1.076841 3.074661 2.522491 0.000000 11 C 3.214518 4.857671 3.490759 3.902318 5.358931 12 H 3.527752 4.962078 3.679521 4.443102 5.532250 13 H 4.117899 5.816555 4.305894 4.609386 6.308095 14 C 3.886340 1.316203 2.638851 3.222729 2.072284 15 H 4.416547 2.091809 2.450905 3.545495 3.041354 16 H 4.594804 2.092526 3.709671 4.124059 2.416514 11 12 13 14 15 11 C 0.000000 12 H 1.074585 0.000000 13 H 1.073451 1.825049 0.000000 14 C 5.654519 5.572102 6.632244 0.000000 15 H 5.562614 5.393897 6.496153 1.074373 0.000000 16 H 6.631425 6.502767 7.633626 1.073557 1.824742 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 1.929104 -0.344614 -0.087835 2 6 0 0.556277 -0.289736 0.541141 3 1 0 2.150818 -1.238895 -0.645190 4 6 0 -0.561208 -0.324745 -0.533843 5 1 0 0.447171 0.612839 1.131026 6 1 0 0.422823 -1.137165 1.208705 7 6 0 -1.931198 -0.344070 0.098983 8 1 0 -0.458234 0.541362 -1.176682 9 1 0 -0.426657 -1.210958 -1.149208 10 1 0 -2.158640 -1.218608 0.684679 11 6 0 2.830551 0.610471 -0.008560 12 1 0 2.647522 1.517289 0.538169 13 1 0 3.790937 0.524230 -0.480280 14 6 0 -2.823964 0.616910 -0.009998 15 1 0 -2.629580 1.507790 -0.578176 16 1 0 -3.783536 0.556820 0.467637 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4921047 1.4178804 1.3744855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2276799860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692574491 A.U. after 13 cycles Convg = 0.5403D-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 0.001130186 -0.000522657 0.000489794 2 6 -0.000416934 0.000396506 -0.000500436 3 1 0.000281564 -0.000401092 0.000061011 4 6 -0.000453281 0.000376843 0.000596333 5 1 -0.000081654 0.000225215 -0.000378633 6 1 -0.000223844 0.000251737 -0.000568212 7 6 -0.000151994 -0.001168925 -0.000276692 8 1 -0.000253594 -0.000097722 -0.000041534 9 1 0.000288348 -0.000059722 0.000570042 10 1 0.000129346 -0.000177884 -0.000039494 11 6 0.000188453 0.000706695 0.000220929 12 1 -0.000107555 0.000069581 -0.000018768 13 1 -0.000165459 -0.000126194 0.000184421 14 6 0.000244652 0.000868748 -0.000234638 15 1 -0.000424696 -0.000491527 0.000124566 16 1 0.000016462 0.000150400 -0.000188689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168925 RMS 0.000408314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001577439 RMS 0.000335957 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -4.47D-04 DEPred=-4.78D-04 R= 9.34D-01 SS= 1.41D+00 RLast= 5.22D-01 DXNew= 1.6016D+00 1.5673D+00 Trust test= 9.34D-01 RLast= 5.22D-01 DXMaxT set to 1.57D+00 ITU= 1 -1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00208 0.00293 0.01305 0.01694 Eigenvalues --- 0.02658 0.02794 0.03017 0.03846 0.04035 Eigenvalues --- 0.04288 0.05307 0.05376 0.09016 0.09610 Eigenvalues --- 0.12624 0.12688 0.14663 0.15986 0.16001 Eigenvalues --- 0.16016 0.16030 0.16411 0.20330 0.21295 Eigenvalues --- 0.21971 0.24155 0.28232 0.30119 0.30758 Eigenvalues --- 0.36684 0.37140 0.37224 0.37230 0.37231 Eigenvalues --- 0.37231 0.37239 0.37243 0.37271 0.37724 Eigenvalues --- 0.54053 0.57822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.92141932D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49933 0.19049 0.31018 Iteration 1 RMS(Cart)= 0.01463207 RMS(Int)= 0.00009331 Iteration 2 RMS(Cart)= 0.00014341 RMS(Int)= 0.00001484 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001484 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85547 -0.00158 -0.00455 0.00069 -0.00386 2.85162 R2 2.03489 0.00019 0.00079 -0.00034 0.00045 2.03535 R3 2.48632 0.00059 0.00065 0.00017 0.00082 2.48714 R4 2.93096 0.00096 0.00027 0.00206 0.00234 2.93330 R5 2.04799 -0.00007 -0.00044 0.00016 -0.00028 2.04771 R6 2.05415 -0.00007 0.00127 -0.00129 -0.00003 2.05412 R7 2.85199 -0.00031 -0.00055 0.00016 -0.00039 2.85160 R8 2.04753 0.00017 0.00032 -0.00008 0.00023 2.04777 R9 2.05464 -0.00036 -0.00032 -0.00043 -0.00075 2.05389 R10 2.03493 0.00020 0.00050 -0.00011 0.00039 2.03532 R11 2.48726 -0.00022 -0.00014 -0.00002 -0.00016 2.48710 R12 2.03067 0.00002 -0.00005 0.00014 0.00009 2.03076 R13 2.02853 -0.00007 -0.00006 -0.00012 -0.00018 2.02835 R14 2.03027 0.00020 0.00046 -0.00003 0.00043 2.03070 R15 2.02873 -0.00017 -0.00027 -0.00008 -0.00035 2.02838 A1 2.01825 -0.00031 -0.00250 0.00103 -0.00146 2.01679 A2 2.17855 -0.00030 0.00025 -0.00145 -0.00118 2.17737 A3 2.08630 0.00061 0.00220 0.00032 0.00253 2.08884 A4 1.94472 0.00010 0.00313 -0.00281 0.00033 1.94504 A5 1.92653 -0.00025 -0.00072 -0.00069 -0.00138 1.92515 A6 1.91650 -0.00049 -0.00609 0.00211 -0.00396 1.91254 A7 1.90024 0.00022 0.00300 -0.00079 0.00221 1.90244 A8 1.89610 0.00039 0.00095 0.00125 0.00219 1.89829 A9 1.87826 0.00004 -0.00036 0.00106 0.00072 1.87898 A10 1.94303 0.00022 -0.00017 0.00089 0.00072 1.94375 A11 1.90148 0.00001 0.00263 -0.00120 0.00144 1.90292 A12 1.89812 0.00022 0.00018 0.00027 0.00046 1.89857 A13 1.92333 0.00008 0.00190 -0.00006 0.00184 1.92518 A14 1.91688 -0.00051 -0.00376 -0.00029 -0.00405 1.91283 A15 1.87968 -0.00001 -0.00081 0.00037 -0.00043 1.87924 A16 2.01550 0.00028 0.00021 0.00074 0.00101 2.01651 A17 2.17931 -0.00051 -0.00113 -0.00078 -0.00185 2.17746 A18 2.08831 0.00023 0.00066 0.00003 0.00075 2.08906 A19 2.12532 0.00018 0.00104 -0.00032 0.00073 2.12605 A20 2.12725 -0.00012 -0.00021 -0.00031 -0.00051 2.12674 A21 2.03059 -0.00006 -0.00084 0.00064 -0.00019 2.03040 A22 2.12526 0.00015 0.00108 -0.00039 0.00070 2.12596 A23 2.12771 -0.00018 -0.00066 -0.00022 -0.00087 2.12684 A24 2.03021 0.00003 -0.00045 0.00062 0.00018 2.03038 D1 -1.09130 -0.00003 -0.00909 -0.01759 -0.02669 -1.11798 D2 3.07831 -0.00020 -0.01451 -0.01423 -0.02876 3.04955 D3 1.01031 0.00020 -0.00995 -0.01643 -0.02637 0.98393 D4 2.03656 -0.00012 -0.00774 -0.02606 -0.03380 2.00277 D5 -0.07702 -0.00029 -0.01316 -0.02271 -0.03587 -0.11289 D6 -2.14502 0.00012 -0.00860 -0.02490 -0.03348 -2.17850 D7 0.01469 0.00000 -0.00399 0.00783 0.00385 0.01854 D8 -3.13433 0.00028 -0.00028 0.01077 0.01050 -3.12383 D9 -3.14114 -0.00009 -0.00261 -0.00095 -0.00357 3.13848 D10 -0.00697 0.00018 0.00110 0.00200 0.00309 -0.00388 D11 3.08876 -0.00026 0.00215 -0.00372 -0.00157 3.08719 D12 -1.06982 -0.00001 0.00621 -0.00403 0.00218 -1.06764 D13 0.97445 0.00010 0.00682 -0.00410 0.00272 0.97717 D14 -1.06557 -0.00036 0.00535 -0.00693 -0.00159 -1.06716 D15 1.05904 -0.00011 0.00941 -0.00725 0.00216 1.06120 D16 3.10332 0.00000 0.01002 -0.00732 0.00270 3.10601 D17 0.97520 0.00003 0.00712 -0.00541 0.00172 0.97692 D18 3.09981 0.00027 0.01118 -0.00572 0.00546 3.10527 D19 -1.13910 0.00038 0.01179 -0.00579 0.00601 -1.13310 D20 -1.12455 0.00015 0.01347 -0.00238 0.01109 -1.11345 D21 2.00524 -0.00001 0.00755 -0.00385 0.00370 2.00894 D22 3.04678 -0.00005 0.00896 -0.00141 0.00755 3.05433 D23 -0.10662 -0.00021 0.00304 -0.00289 0.00015 -0.10646 D24 0.97875 0.00023 0.01110 -0.00165 0.00944 0.98819 D25 -2.17465 0.00007 0.00518 -0.00313 0.00205 -2.17260 D26 0.00248 0.00063 0.01317 0.00335 0.01652 0.01901 D27 -3.13310 0.00021 0.00658 0.00062 0.00721 -3.12589 D28 3.13181 0.00046 0.00703 0.00182 0.00884 3.14066 D29 -0.00377 0.00004 0.00043 -0.00090 -0.00047 -0.00424 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.045822 0.001800 NO RMS Displacement 0.014639 0.001200 NO Predicted change in Energy=-3.457897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613206 -0.300447 -1.719446 2 6 0 1.520572 -0.717196 -0.588021 3 1 0 0.429939 -1.051946 -2.468926 4 6 0 0.894187 -1.865050 0.248342 5 1 0 1.720645 0.125351 0.063346 6 1 0 2.471852 -1.056372 -0.989996 7 6 0 1.834478 -2.331887 1.332321 8 1 0 -0.036904 -1.519107 0.681526 9 1 0 0.661650 -2.694356 -0.414579 10 1 0 2.755673 -2.772497 0.989847 11 6 0 0.037284 0.878365 -1.824028 12 1 0 0.193778 1.652016 -1.094777 13 1 0 -0.613770 1.120126 -2.642426 14 6 0 1.608162 -2.214984 2.623553 15 1 0 0.701537 -1.780098 3.002592 16 1 0 2.317299 -2.551307 3.355771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509011 0.000000 3 H 1.077060 2.199850 0.000000 4 C 2.529648 1.552233 2.874058 0.000000 5 H 2.141512 1.083603 3.076419 2.163088 0.000000 6 H 2.134967 1.086995 2.521243 2.162514 1.752230 7 C 3.864134 2.528532 4.249760 1.509004 2.767901 8 H 2.769917 2.163456 3.218933 1.083631 2.485029 9 H 2.726870 2.162635 2.640368 1.086870 3.049693 10 H 4.247524 2.870436 4.509151 2.199641 3.213598 11 C 1.316139 2.504730 2.072721 3.543350 2.638734 12 H 2.092425 2.762309 3.042280 3.829398 2.450159 13 H 2.091743 3.485936 2.416056 4.420605 3.709484 14 C 4.849436 3.544750 5.354831 2.504764 3.470516 15 H 4.949223 3.833156 5.526435 2.762286 3.648079 16 H 5.807592 4.421790 6.303753 3.486016 4.284922 6 7 8 9 10 6 H 0.000000 7 C 2.725131 0.000000 8 H 3.049912 2.141545 0.000000 9 H 2.508172 2.135080 1.752322 0.000000 10 H 2.635416 1.077045 3.076449 2.522588 0.000000 11 C 3.219618 4.847491 3.468599 3.891107 5.351292 12 H 3.540616 4.945117 3.642045 4.424084 5.521348 13 H 4.121739 5.805939 4.283338 4.597855 6.300719 14 C 3.891797 1.316118 2.638552 3.218063 2.072824 15 H 4.427025 2.092328 2.449645 3.537586 3.042282 16 H 4.598305 2.091796 3.709352 4.120337 2.416339 11 12 13 14 15 11 C 0.000000 12 H 1.074632 0.000000 13 H 1.073357 1.824900 0.000000 14 C 5.640696 5.547986 6.617437 0.000000 15 H 5.550218 5.368953 6.481324 1.074600 0.000000 16 H 6.617510 6.479556 7.618986 1.073374 1.824880 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 -1.930656 -0.347581 0.087039 2 6 0 -0.557935 -0.311509 -0.538620 3 1 0 -2.160151 -1.234808 0.652918 4 6 0 0.557651 -0.306821 0.540672 5 1 0 -0.451109 0.569573 -1.160294 6 1 0 -0.424796 -1.182395 -1.175321 7 6 0 1.929581 -0.347177 -0.086443 8 1 0 0.451012 0.579326 1.155186 9 1 0 0.425439 -1.172567 1.184325 10 1 0 2.156955 -1.237029 -0.649018 11 6 0 -2.819837 0.618986 0.001430 12 1 0 -2.625880 1.519826 -0.551472 13 1 0 -3.778555 0.550669 0.479225 14 6 0 2.820856 0.617730 -0.004264 15 1 0 2.629501 1.520096 0.546993 16 1 0 3.779625 0.545539 -0.481424 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3978233 1.4225798 1.3777194 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2936298738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692601273 A.U. after 13 cycles Convg = 0.1993D-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 -0.000276019 -0.000159290 0.000224050 2 6 0.000304304 0.000163154 -0.000209685 3 1 0.000094642 0.000018728 -0.000010591 4 6 -0.000094936 -0.000182506 0.000026838 5 1 -0.000036034 0.000012023 0.000031023 6 1 -0.000044011 0.000000012 0.000066545 7 6 0.000042895 0.000165508 -0.000038271 8 1 0.000017609 0.000044824 -0.000021612 9 1 -0.000012623 0.000007451 -0.000036461 10 1 -0.000025991 -0.000026522 -0.000007247 11 6 -0.000051257 -0.000050538 0.000101813 12 1 0.000056608 -0.000000856 -0.000057852 13 1 0.000052061 0.000046940 -0.000055398 14 6 -0.000041540 -0.000045041 -0.000021347 15 1 0.000016393 0.000013742 -0.000001176 16 1 -0.000002100 -0.000007629 0.000009372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304304 RMS 0.000096560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000289402 RMS 0.000055267 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.68D-05 DEPred=-3.46D-05 R= 7.75D-01 SS= 1.41D+00 RLast= 8.25D-02 DXNew= 2.6360D+00 2.4759D-01 Trust test= 7.75D-01 RLast= 8.25D-02 DXMaxT set to 1.57D+00 ITU= 1 1 -1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00209 0.00291 0.01321 0.01772 Eigenvalues --- 0.02634 0.02853 0.03275 0.03867 0.04005 Eigenvalues --- 0.04351 0.05291 0.05342 0.09023 0.09908 Eigenvalues --- 0.12616 0.12767 0.14704 0.15988 0.16005 Eigenvalues --- 0.16014 0.16042 0.16344 0.20689 0.20854 Eigenvalues --- 0.21956 0.24060 0.28183 0.29994 0.30866 Eigenvalues --- 0.36639 0.37035 0.37224 0.37228 0.37230 Eigenvalues --- 0.37231 0.37237 0.37250 0.37257 0.37790 Eigenvalues --- 0.54129 0.57795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-6.14810985D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78355 0.13547 0.03065 0.05033 Iteration 1 RMS(Cart)= 0.00332644 RMS(Int)= 0.00000711 Iteration 2 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85162 -0.00012 0.00010 -0.00045 -0.00035 2.85127 R2 2.03535 -0.00002 0.00003 -0.00009 -0.00006 2.03528 R3 2.48714 -0.00003 -0.00007 0.00001 -0.00006 2.48708 R4 2.93330 0.00001 -0.00046 0.00070 0.00024 2.93353 R5 2.04771 0.00002 -0.00001 0.00008 0.00007 2.04778 R6 2.05412 -0.00006 0.00021 -0.00039 -0.00018 2.05394 R7 2.85160 -0.00008 0.00000 -0.00024 -0.00024 2.85136 R8 2.04777 -0.00001 0.00000 0.00000 0.00001 2.04777 R9 2.05389 0.00002 0.00011 -0.00009 0.00002 2.05391 R10 2.03532 -0.00001 0.00000 -0.00001 -0.00002 2.03530 R11 2.48710 -0.00001 0.00001 -0.00009 -0.00008 2.48702 R12 2.03076 -0.00003 -0.00003 -0.00004 -0.00007 2.03069 R13 2.02835 0.00002 0.00003 0.00001 0.00004 2.02839 R14 2.03070 -0.00001 -0.00002 0.00000 -0.00001 2.03069 R15 2.02838 0.00001 0.00003 -0.00002 0.00001 2.02839 A1 2.01679 -0.00003 -0.00009 -0.00007 -0.00016 2.01664 A2 2.17737 -0.00002 0.00030 -0.00037 -0.00007 2.17730 A3 2.08884 0.00005 -0.00019 0.00049 0.00030 2.08914 A4 1.94504 -0.00029 0.00044 -0.00152 -0.00109 1.94395 A5 1.92515 0.00008 0.00018 -0.00031 -0.00013 1.92502 A6 1.91254 0.00013 -0.00013 0.00070 0.00058 1.91311 A7 1.90244 0.00007 0.00001 0.00004 0.00005 1.90249 A8 1.89829 0.00004 -0.00032 0.00061 0.00029 1.89857 A9 1.87898 -0.00003 -0.00021 0.00057 0.00036 1.87934 A10 1.94375 -0.00004 -0.00018 0.00023 0.00005 1.94380 A11 1.90292 -0.00003 0.00012 -0.00044 -0.00033 1.90259 A12 1.89857 0.00000 -0.00007 0.00010 0.00003 1.89860 A13 1.92518 0.00003 -0.00009 0.00013 0.00004 1.92522 A14 1.91283 0.00004 0.00027 -0.00018 0.00009 1.91292 A15 1.87924 0.00001 -0.00004 0.00016 0.00013 1.87937 A16 2.01651 0.00000 -0.00018 0.00017 0.00000 2.01651 A17 2.17746 -0.00001 0.00022 -0.00028 -0.00005 2.17741 A18 2.08906 0.00002 -0.00006 0.00010 0.00006 2.08912 A19 2.12605 -0.00002 0.00001 -0.00008 -0.00007 2.12598 A20 2.12674 0.00002 0.00008 0.00001 0.00009 2.12682 A21 2.03040 -0.00001 -0.00009 0.00007 -0.00002 2.03038 A22 2.12596 0.00000 0.00002 -0.00004 -0.00002 2.12594 A23 2.12684 0.00001 0.00008 -0.00006 0.00002 2.12686 A24 2.03038 -0.00001 -0.00011 0.00010 0.00000 2.03038 D1 -1.11798 -0.00003 0.00436 -0.00083 0.00353 -1.11446 D2 3.04955 0.00002 0.00393 0.00036 0.00428 3.05383 D3 0.98393 -0.00007 0.00415 -0.00059 0.00357 0.98750 D4 2.00277 0.00005 0.00611 0.00208 0.00819 2.01095 D5 -0.11289 0.00010 0.00568 0.00327 0.00895 -0.10394 D6 -2.17850 0.00001 0.00590 0.00232 0.00823 -2.17027 D7 0.01854 0.00002 -0.00147 0.00061 -0.00086 0.01767 D8 -3.12383 -0.00011 -0.00231 -0.00200 -0.00431 -3.12814 D9 3.13848 0.00011 0.00035 0.00363 0.00398 -3.14072 D10 -0.00388 -0.00003 -0.00049 0.00101 0.00053 -0.00335 D11 3.08719 0.00003 0.00069 -0.00062 0.00006 3.08725 D12 -1.06764 0.00002 0.00053 -0.00061 -0.00007 -1.06772 D13 0.97717 0.00001 0.00052 -0.00060 -0.00009 0.97709 D14 -1.06716 -0.00002 0.00121 -0.00198 -0.00077 -1.06793 D15 1.06120 -0.00002 0.00106 -0.00197 -0.00091 1.06029 D16 3.10601 -0.00004 0.00104 -0.00196 -0.00093 3.10509 D17 0.97692 0.00002 0.00078 -0.00094 -0.00016 0.97676 D18 3.10527 0.00001 0.00063 -0.00092 -0.00030 3.10498 D19 -1.13310 0.00000 0.00061 -0.00092 -0.00031 -1.13341 D20 -1.11345 -0.00003 -0.00022 0.00000 -0.00021 -1.11367 D21 2.00894 0.00000 0.00042 -0.00017 0.00025 2.00919 D22 3.05433 0.00001 -0.00018 0.00032 0.00014 3.05447 D23 -0.10646 0.00005 0.00045 0.00015 0.00061 -0.10586 D24 0.98819 -0.00003 -0.00024 0.00015 -0.00009 0.98810 D25 -2.17260 0.00000 0.00039 -0.00002 0.00037 -2.17223 D26 0.01901 -0.00003 -0.00144 0.00095 -0.00048 0.01852 D27 -3.12589 -0.00002 -0.00048 0.00062 0.00014 -3.12575 D28 3.14066 0.00000 -0.00078 0.00078 0.00000 3.14066 D29 -0.00424 0.00001 0.00017 0.00045 0.00062 -0.00362 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.010660 0.001800 NO RMS Displacement 0.003327 0.001200 NO Predicted change in Energy=-1.402000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609949 -0.301316 -1.717415 2 6 0 1.518991 -0.716225 -0.586904 3 1 0 0.425246 -1.054227 -2.465074 4 6 0 0.894449 -1.865815 0.248685 5 1 0 1.716920 0.126533 0.064902 6 1 0 2.470887 -1.053157 -0.989047 7 6 0 1.835349 -2.331847 1.332302 8 1 0 -0.037127 -1.521381 0.682036 9 1 0 0.663177 -2.695003 -0.414841 10 1 0 2.757198 -2.770872 0.989580 11 6 0 0.038298 0.879205 -1.825702 12 1 0 0.199419 1.655259 -1.100072 13 1 0 -0.611235 1.121116 -2.645293 14 6 0 1.608572 -2.216474 2.623548 15 1 0 0.701268 -1.783176 3.002759 16 1 0 2.318225 -2.552007 3.355635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508828 0.000000 3 H 1.077026 2.199556 0.000000 4 C 2.528665 1.552358 2.871117 0.000000 5 H 2.141283 1.083637 3.076263 2.163258 0.000000 6 H 2.135152 1.086899 2.522559 2.162765 1.752411 7 C 3.863345 2.528570 4.247443 1.508875 2.768387 8 H 2.768508 2.163328 3.215016 1.083634 2.484585 9 H 2.725669 2.162772 2.636705 1.086880 3.049852 10 H 4.247023 2.870545 4.507716 2.199520 3.214369 11 C 1.316108 2.504490 2.072844 3.545590 2.637929 12 H 2.092327 2.761983 3.042292 3.834080 2.448872 13 H 2.091784 3.485778 2.416379 4.423115 3.708727 14 C 4.848612 3.544823 5.352116 2.504577 3.471036 15 H 4.948160 3.833110 5.523111 2.762077 3.648225 16 H 5.806863 4.421819 6.301379 3.485848 4.285449 6 7 8 9 10 6 H 0.000000 7 C 2.725366 0.000000 8 H 3.049900 2.141464 0.000000 9 H 2.508622 2.135036 1.752414 0.000000 10 H 2.635808 1.077037 3.076372 2.522514 0.000000 11 C 3.217375 4.849045 3.472355 3.893066 5.351755 12 H 3.536582 4.948709 3.650055 4.428249 5.522636 13 H 4.119477 5.807753 4.287600 4.600196 6.301286 14 C 3.892009 1.316075 2.638361 3.217852 2.072812 15 H 4.427075 2.092273 2.449391 3.537354 3.042250 16 H 4.598491 2.091774 3.709179 4.120209 2.416365 11 12 13 14 15 11 C 0.000000 12 H 1.074597 0.000000 13 H 1.073380 1.824878 0.000000 14 C 5.643120 5.553500 6.620252 0.000000 15 H 5.553542 5.376607 6.485219 1.074593 0.000000 16 H 6.619481 6.484115 7.621333 1.073379 1.824876 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 1.929537 -0.346637 -0.088548 2 6 0 0.558108 -0.307586 0.539320 3 1 0 2.156938 -1.235500 -0.652638 4 6 0 -0.558360 -0.309424 -0.539250 5 1 0 0.451928 0.577384 1.155617 6 1 0 0.425917 -1.174646 1.181256 7 6 0 -1.929728 -0.346711 0.088973 8 1 0 -0.452296 0.573434 -1.158583 9 1 0 -0.426233 -1.178676 -1.178195 10 1 0 -2.156469 -1.233521 0.656567 11 6 0 2.821682 0.617116 -0.002551 12 1 0 2.630900 1.517770 0.551691 13 1 0 3.780968 0.545278 -0.478737 14 6 0 -2.821437 0.617285 0.001674 15 1 0 -2.630644 1.516629 -0.554679 16 1 0 -3.779822 0.547592 0.479986 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4200957 1.4218477 1.3773985 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2953518028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692602143 A.U. after 14 cycles Convg = 0.2257D-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 0.000102869 0.000051557 -0.000068070 2 6 -0.000025114 0.000034190 0.000006442 3 1 -0.000049885 -0.000028469 0.000036325 4 6 -0.000001821 -0.000102680 0.000053725 5 1 0.000004099 -0.000027465 0.000019759 6 1 -0.000018143 -0.000017644 0.000003126 7 6 0.000034907 0.000083247 -0.000039285 8 1 0.000010837 0.000017308 -0.000017065 9 1 -0.000005656 0.000020802 -0.000035035 10 1 -0.000010145 -0.000014949 -0.000004830 11 6 0.000045443 0.000025158 -0.000053086 12 1 -0.000039491 -0.000022140 0.000020330 13 1 -0.000036836 -0.000004703 0.000022178 14 6 -0.000004048 0.000006041 0.000043871 15 1 0.000005274 0.000002039 0.000002760 16 1 -0.000012292 -0.000022293 0.000008857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102869 RMS 0.000036689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000066235 RMS 0.000019650 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -8.70D-07 DEPred=-1.40D-06 R= 6.21D-01 SS= 1.41D+00 RLast= 1.73D-02 DXNew= 2.6360D+00 5.1948D-02 Trust test= 6.21D-01 RLast= 1.73D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 -1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00209 0.00293 0.01621 0.01762 Eigenvalues --- 0.02755 0.03129 0.03619 0.03854 0.04209 Eigenvalues --- 0.04342 0.05247 0.05323 0.09009 0.09758 Eigenvalues --- 0.12701 0.12775 0.14705 0.15953 0.15990 Eigenvalues --- 0.16006 0.16018 0.16364 0.20210 0.20961 Eigenvalues --- 0.21977 0.23735 0.28186 0.30523 0.30853 Eigenvalues --- 0.36590 0.37019 0.37212 0.37226 0.37230 Eigenvalues --- 0.37233 0.37238 0.37244 0.37270 0.37827 Eigenvalues --- 0.54217 0.57810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.01654139D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70914 0.27525 0.02563 -0.00346 -0.00657 Iteration 1 RMS(Cart)= 0.00072326 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85127 0.00002 0.00025 -0.00028 -0.00003 2.85124 R2 2.03528 0.00000 0.00000 0.00000 0.00000 2.03528 R3 2.48708 0.00001 -0.00001 0.00002 0.00001 2.48709 R4 2.93353 0.00001 -0.00011 0.00017 0.00006 2.93359 R5 2.04778 -0.00001 -0.00001 0.00000 -0.00001 2.04777 R6 2.05394 -0.00001 0.00003 -0.00008 -0.00005 2.05389 R7 2.85136 0.00000 0.00009 -0.00014 -0.00006 2.85131 R8 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R9 2.05391 0.00001 0.00001 0.00001 0.00002 2.05393 R10 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R11 2.48702 0.00006 0.00003 0.00003 0.00006 2.48708 R12 2.03069 -0.00001 0.00002 -0.00005 -0.00003 2.03067 R13 2.02839 0.00000 -0.00001 0.00003 0.00002 2.02841 R14 2.03069 0.00000 -0.00001 0.00000 -0.00001 2.03068 R15 2.02839 0.00000 0.00001 0.00000 0.00001 2.02840 A1 2.01664 -0.00002 0.00012 -0.00025 -0.00013 2.01651 A2 2.17730 0.00003 0.00004 0.00005 0.00008 2.17738 A3 2.08914 -0.00001 -0.00017 0.00019 0.00002 2.08916 A4 1.94395 0.00000 0.00024 -0.00044 -0.00019 1.94376 A5 1.92502 0.00002 0.00008 0.00014 0.00022 1.92524 A6 1.91311 0.00000 0.00002 0.00002 0.00004 1.91316 A7 1.90249 -0.00002 -0.00011 0.00004 -0.00007 1.90242 A8 1.89857 -0.00001 -0.00014 0.00002 -0.00012 1.89845 A9 1.87934 0.00001 -0.00011 0.00023 0.00013 1.87946 A10 1.94380 0.00000 -0.00002 0.00003 0.00001 1.94381 A11 1.90259 -0.00002 0.00002 -0.00024 -0.00022 1.90237 A12 1.89860 -0.00003 -0.00002 -0.00014 -0.00015 1.89845 A13 1.92522 0.00001 -0.00008 0.00015 0.00007 1.92529 A14 1.91292 0.00003 0.00012 0.00013 0.00025 1.91317 A15 1.87937 0.00001 -0.00002 0.00006 0.00004 1.87941 A16 2.01651 -0.00001 -0.00002 -0.00003 -0.00005 2.01646 A17 2.17741 0.00001 0.00007 -0.00001 0.00006 2.17747 A18 2.08912 0.00000 -0.00004 0.00005 0.00001 2.08913 A19 2.12598 -0.00001 -0.00001 -0.00002 -0.00003 2.12595 A20 2.12682 0.00001 -0.00001 0.00010 0.00008 2.12691 A21 2.03038 -0.00001 0.00002 -0.00007 -0.00005 2.03033 A22 2.12594 0.00000 -0.00003 0.00004 0.00001 2.12595 A23 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A24 2.03038 -0.00001 0.00001 -0.00006 -0.00005 2.03033 D1 -1.11446 0.00002 -0.00054 0.00158 0.00104 -1.11342 D2 3.05383 0.00003 -0.00062 0.00172 0.00110 3.05493 D3 0.98750 0.00001 -0.00054 0.00134 0.00079 0.98830 D4 2.01095 -0.00002 -0.00180 0.00095 -0.00085 2.01010 D5 -0.10394 -0.00001 -0.00188 0.00110 -0.00078 -0.10473 D6 -2.17027 -0.00004 -0.00180 0.00071 -0.00109 -2.17137 D7 0.01767 -0.00002 0.00026 -0.00017 0.00008 0.01776 D8 -3.12814 0.00006 0.00108 0.00056 0.00164 -3.12650 D9 -3.14072 -0.00007 -0.00105 -0.00083 -0.00188 3.14058 D10 -0.00335 0.00001 -0.00023 -0.00010 -0.00033 -0.00368 D11 3.08725 0.00000 -0.00004 0.00029 0.00026 3.08751 D12 -1.06772 0.00000 -0.00014 0.00034 0.00020 -1.06751 D13 0.97709 -0.00002 -0.00016 0.00020 0.00004 0.97712 D14 -1.06793 0.00002 0.00014 0.00021 0.00036 -1.06757 D15 1.06029 0.00002 0.00004 0.00026 0.00030 1.06059 D16 3.10509 0.00000 0.00002 0.00012 0.00014 3.10523 D17 0.97676 0.00001 -0.00012 0.00053 0.00040 0.97716 D18 3.10498 0.00001 -0.00022 0.00057 0.00035 3.10532 D19 -1.13341 -0.00001 -0.00024 0.00043 0.00019 -1.13322 D20 -1.11367 -0.00001 -0.00040 -0.00037 -0.00076 -1.11443 D21 2.00919 0.00001 -0.00028 0.00072 0.00044 2.00964 D22 3.05447 0.00000 -0.00035 -0.00019 -0.00054 3.05393 D23 -0.10586 0.00003 -0.00023 0.00090 0.00067 -0.10519 D24 0.98810 -0.00003 -0.00036 -0.00043 -0.00078 0.98731 D25 -2.17223 -0.00001 -0.00024 0.00066 0.00042 -2.17180 D26 0.01852 -0.00001 -0.00040 -0.00040 -0.00080 0.01773 D27 -3.12575 -0.00003 -0.00031 -0.00081 -0.00112 -3.12688 D28 3.14066 0.00001 -0.00027 0.00073 0.00046 3.14112 D29 -0.00362 -0.00001 -0.00019 0.00032 0.00013 -0.00349 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002374 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-2.567368D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610539 -0.301180 -1.717618 2 6 0 1.519658 -0.716063 -0.587181 3 1 0 0.424929 -1.054572 -2.464565 4 6 0 0.894820 -1.865489 0.248470 5 1 0 1.717858 0.126597 0.064665 6 1 0 2.471365 -1.053402 -0.989365 7 6 0 1.835431 -2.331467 1.332320 8 1 0 -0.036736 -1.520664 0.681529 9 1 0 0.663442 -2.694585 -0.415155 10 1 0 2.756963 -2.771305 0.989785 11 6 0 0.038251 0.879064 -1.825604 12 1 0 0.198923 1.654968 -1.099736 13 1 0 -0.612491 1.120470 -2.644398 14 6 0 1.608257 -2.216348 2.623549 15 1 0 0.701074 -1.782645 3.002575 16 1 0 2.317302 -2.552766 3.355829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508812 0.000000 3 H 1.077023 2.199452 0.000000 4 C 2.528514 1.552391 2.870355 0.000000 5 H 2.141421 1.083634 3.076333 2.163234 0.000000 6 H 2.135149 1.086874 2.522720 2.162687 1.752469 7 C 3.863231 2.528583 4.246918 1.508846 2.768186 8 H 2.768034 2.163185 3.213765 1.083624 2.484469 9 H 2.725362 2.162695 2.635643 1.086892 3.049769 10 H 4.247197 2.870847 4.507558 2.199460 3.214563 11 C 1.316112 2.504533 2.072857 3.545147 2.638258 12 H 2.092301 2.762036 3.042276 3.833478 2.449268 13 H 2.091844 3.485836 2.416482 4.422287 3.709088 14 C 4.848612 3.545066 5.351531 2.504615 3.471209 15 H 4.948046 3.833279 5.522315 2.762154 3.648338 16 H 5.807112 4.422335 6.301003 3.485898 4.286033 6 7 8 9 10 6 H 0.000000 7 C 2.725451 0.000000 8 H 3.049720 2.141481 0.000000 9 H 2.508343 2.135201 1.752443 0.000000 10 H 2.636245 1.077037 3.076341 2.522414 0.000000 11 C 3.217727 4.848696 3.471316 3.892454 5.351915 12 H 3.537152 4.948204 3.648709 4.427532 5.522821 13 H 4.120075 5.807106 4.285893 4.599149 6.301302 14 C 3.892370 1.316105 2.638450 3.217935 2.072845 15 H 4.427337 2.092301 2.449541 3.537504 3.042278 16 H 4.599189 2.091832 3.709260 4.120156 2.416449 11 12 13 14 15 11 C 0.000000 12 H 1.074582 0.000000 13 H 1.073390 1.824846 0.000000 14 C 5.642824 5.553032 6.619467 0.000000 15 H 5.552958 5.375714 6.483968 1.074589 0.000000 16 H 6.619576 6.484182 7.620963 1.073385 1.824847 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 1.929556 -0.346698 -0.088542 2 6 0 0.558183 -0.308443 0.539457 3 1 0 2.156423 -1.234457 -0.654576 4 6 0 -0.558172 -0.308917 -0.539278 5 1 0 0.451802 0.575711 1.156885 6 1 0 0.425901 -1.176414 1.180101 7 6 0 -1.929606 -0.346642 0.088704 8 1 0 -0.451718 0.574682 -1.157470 9 1 0 -0.425849 -1.177435 -1.179201 10 1 0 -2.156804 -1.234368 0.654682 11 6 0 2.821442 0.617271 -0.002202 12 1 0 2.630475 1.517556 0.552547 13 1 0 3.780158 0.546640 -0.479740 14 6 0 -2.821380 0.617385 0.001968 15 1 0 -2.630303 1.517440 -0.553128 16 1 0 -3.780226 0.546910 0.479255 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4170013 1.4219845 1.3774965 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2973656980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692602354 A.U. after 8 cycles Convg = 0.4397D-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 -0.000015915 0.000016287 0.000001052 2 6 0.000004074 0.000021692 -0.000009984 3 1 0.000008036 -0.000000195 -0.000013283 4 6 -0.000004670 -0.000004826 0.000028545 5 1 0.000005508 -0.000015202 0.000000329 6 1 0.000006632 -0.000006316 0.000003335 7 6 -0.000010102 -0.000040367 -0.000011941 8 1 0.000000951 0.000000781 -0.000002641 9 1 0.000007336 0.000006167 0.000002091 10 1 0.000005718 0.000013154 0.000001951 11 6 -0.000024998 -0.000008328 -0.000003984 12 1 0.000010617 0.000006726 -0.000002434 13 1 0.000006187 -0.000000396 0.000000173 14 6 -0.000001578 0.000003169 0.000009263 15 1 -0.000000138 0.000002786 -0.000000584 16 1 0.000002343 0.000004867 -0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040367 RMS 0.000010996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027403 RMS 0.000007070 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.11D-07 DEPred=-2.57D-07 R= 8.23D-01 Trust test= 8.23D-01 RLast= 4.15D-03 DXMaxT set to 1.57D+00 ITU= 0 1 1 1 -1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00212 0.00292 0.01717 0.01841 Eigenvalues --- 0.02747 0.03198 0.03840 0.03892 0.04340 Eigenvalues --- 0.04473 0.05239 0.05341 0.08955 0.09206 Eigenvalues --- 0.12674 0.12767 0.14739 0.15922 0.15994 Eigenvalues --- 0.16006 0.16018 0.16333 0.20126 0.20936 Eigenvalues --- 0.21944 0.23649 0.28158 0.30376 0.31226 Eigenvalues --- 0.36586 0.37110 0.37188 0.37227 0.37231 Eigenvalues --- 0.37234 0.37239 0.37249 0.37275 0.37853 Eigenvalues --- 0.54152 0.57687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.20639823D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.75655 0.17083 0.06781 0.00420 0.00062 Iteration 1 RMS(Cart)= 0.00036886 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85124 0.00003 0.00004 0.00003 0.00007 2.85132 R2 2.03528 0.00001 0.00000 0.00001 0.00002 2.03530 R3 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R4 2.93359 0.00002 -0.00005 0.00012 0.00007 2.93367 R5 2.04777 -0.00001 0.00000 -0.00002 -0.00002 2.04775 R6 2.05389 0.00001 0.00003 -0.00002 0.00001 2.05391 R7 2.85131 0.00000 0.00003 -0.00003 0.00000 2.85131 R8 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04774 R9 2.05393 -0.00001 0.00000 -0.00001 -0.00002 2.05391 R10 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R11 2.48708 0.00001 -0.00001 0.00002 0.00001 2.48709 R12 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 R13 2.02841 0.00000 -0.00001 0.00000 -0.00001 2.02840 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.01651 -0.00001 0.00005 -0.00006 -0.00002 2.01649 A2 2.17738 0.00001 -0.00001 0.00006 0.00005 2.17743 A3 2.08916 -0.00001 -0.00004 0.00000 -0.00003 2.08913 A4 1.94376 0.00001 0.00012 -0.00008 0.00004 1.94381 A5 1.92524 0.00000 -0.00003 0.00012 0.00009 1.92533 A6 1.91316 0.00000 -0.00004 0.00006 0.00002 1.91318 A7 1.90242 -0.00001 0.00001 -0.00007 -0.00007 1.90236 A8 1.89845 -0.00001 0.00000 -0.00006 -0.00007 1.89839 A9 1.87946 0.00000 -0.00006 0.00003 -0.00003 1.87944 A10 1.94381 0.00001 -0.00001 0.00002 0.00001 1.94382 A11 1.90237 0.00000 0.00007 -0.00009 -0.00002 1.90235 A12 1.89845 -0.00001 0.00003 -0.00009 -0.00006 1.89839 A13 1.92529 0.00000 -0.00003 0.00006 0.00003 1.92532 A14 1.91317 0.00000 -0.00005 0.00005 0.00001 1.91317 A15 1.87941 0.00000 -0.00002 0.00005 0.00003 1.87944 A16 2.01646 0.00000 0.00001 0.00001 0.00002 2.01648 A17 2.17747 -0.00001 0.00000 -0.00003 -0.00003 2.17744 A18 2.08913 0.00000 -0.00001 0.00002 0.00001 2.08914 A19 2.12595 0.00000 0.00001 -0.00002 -0.00001 2.12594 A20 2.12691 0.00000 -0.00002 0.00002 0.00000 2.12691 A21 2.03033 0.00000 0.00001 0.00000 0.00001 2.03034 A22 2.12595 0.00000 0.00000 0.00000 -0.00001 2.12594 A23 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12690 A24 2.03033 0.00000 0.00001 0.00000 0.00001 2.03034 D1 -1.11342 0.00000 -0.00051 -0.00035 -0.00086 -1.11428 D2 3.05493 0.00000 -0.00058 -0.00028 -0.00087 3.05407 D3 0.98830 -0.00001 -0.00046 -0.00044 -0.00090 0.98739 D4 2.01010 0.00000 -0.00034 -0.00042 -0.00076 2.00934 D5 -0.10473 0.00000 -0.00041 -0.00036 -0.00077 -0.10550 D6 -2.17137 0.00000 -0.00029 -0.00051 -0.00080 -2.17217 D7 0.01776 0.00001 0.00000 0.00024 0.00024 0.01800 D8 -3.12650 -0.00001 -0.00016 0.00009 -0.00007 -3.12657 D9 3.14058 0.00001 0.00018 0.00016 0.00034 3.14092 D10 -0.00368 0.00000 0.00002 0.00001 0.00003 -0.00365 D11 3.08751 0.00000 -0.00006 0.00014 0.00008 3.08759 D12 -1.06751 0.00000 -0.00005 0.00016 0.00011 -1.06740 D13 0.97712 0.00000 -0.00001 0.00012 0.00010 0.97723 D14 -1.06757 0.00000 -0.00002 0.00019 0.00018 -1.06740 D15 1.06059 0.00001 -0.00001 0.00022 0.00021 1.06080 D16 3.10523 0.00001 0.00003 0.00017 0.00020 3.10543 D17 0.97716 -0.00001 -0.00009 0.00015 0.00007 0.97723 D18 3.10532 0.00000 -0.00008 0.00018 0.00010 3.10543 D19 -1.13322 0.00000 -0.00004 0.00013 0.00009 -1.13313 D20 -1.11443 0.00001 0.00015 0.00004 0.00019 -1.11424 D21 2.00964 0.00000 -0.00013 -0.00010 -0.00022 2.00941 D22 3.05393 0.00001 0.00008 0.00010 0.00018 3.05411 D23 -0.10519 -0.00001 -0.00019 -0.00004 -0.00023 -0.10542 D24 0.98731 0.00000 0.00015 -0.00002 0.00013 0.98745 D25 -2.17180 -0.00001 -0.00013 -0.00016 -0.00028 -2.17209 D26 0.01773 0.00000 0.00015 0.00006 0.00021 0.01793 D27 -3.12688 0.00001 0.00021 0.00005 0.00026 -3.12662 D28 3.14112 -0.00001 -0.00014 -0.00008 -0.00023 3.14089 D29 -0.00349 0.00000 -0.00008 -0.00010 -0.00017 -0.00366 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001206 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-2.038495D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0 ! ! R2 R(1,3) 1.077 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3161 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5524 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0869 -DE/DX = 0.0 ! ! R10 R(7,10) 1.077 -DE/DX = 0.0 ! ! R11 R(7,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5374 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.7547 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.7 -DE/DX = 0.0 ! ! A4 A(1,2,4) 111.3695 -DE/DX = 0.0 ! ! A5 A(1,2,5) 110.308 -DE/DX = 0.0 ! ! A6 A(1,2,6) 109.6157 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.0008 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.7734 -DE/DX = 0.0 ! ! A9 A(5,2,6) 107.6854 -DE/DX = 0.0 ! ! A10 A(2,4,7) 111.3722 -DE/DX = 0.0 ! ! A11 A(2,4,8) 108.9976 -DE/DX = 0.0 ! ! A12 A(2,4,9) 108.773 -DE/DX = 0.0 ! ! A13 A(7,4,8) 110.311 -DE/DX = 0.0 ! ! A14 A(7,4,9) 109.6164 -DE/DX = 0.0 ! ! A15 A(8,4,9) 107.6824 -DE/DX = 0.0 ! ! A16 A(4,7,10) 115.5345 -DE/DX = 0.0 ! ! A17 A(4,7,14) 124.7596 -DE/DX = 0.0 ! ! A18 A(10,7,14) 119.6983 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8078 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.8629 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3292 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.808 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8626 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3292 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -63.7943 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 175.0348 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) 56.6252 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) 115.1704 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -6.0005 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -124.4101 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 1.0175 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -179.1354 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 179.9421 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -0.2109 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) 176.9014 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -61.1641 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) 55.9851 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) -61.1674 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) 60.7672 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) 177.9164 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) 55.9874 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) 177.9219 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) -64.9289 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) -63.8522 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) 115.1438 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) 174.9772 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) -6.0269 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) 56.569 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) -124.4351 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) 1.0157 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) -179.1568 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) 179.9727 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) -0.1998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610539 -0.301180 -1.717618 2 6 0 1.519658 -0.716063 -0.587181 3 1 0 0.424929 -1.054572 -2.464565 4 6 0 0.894820 -1.865489 0.248470 5 1 0 1.717858 0.126597 0.064665 6 1 0 2.471365 -1.053402 -0.989365 7 6 0 1.835431 -2.331467 1.332320 8 1 0 -0.036736 -1.520664 0.681529 9 1 0 0.663442 -2.694585 -0.415155 10 1 0 2.756963 -2.771305 0.989785 11 6 0 0.038251 0.879064 -1.825604 12 1 0 0.198923 1.654968 -1.099736 13 1 0 -0.612491 1.120470 -2.644398 14 6 0 1.608257 -2.216348 2.623549 15 1 0 0.701074 -1.782645 3.002575 16 1 0 2.317302 -2.552766 3.355829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508812 0.000000 3 H 1.077023 2.199452 0.000000 4 C 2.528514 1.552391 2.870355 0.000000 5 H 2.141421 1.083634 3.076333 2.163234 0.000000 6 H 2.135149 1.086874 2.522720 2.162687 1.752469 7 C 3.863231 2.528583 4.246918 1.508846 2.768186 8 H 2.768034 2.163185 3.213765 1.083624 2.484469 9 H 2.725362 2.162695 2.635643 1.086892 3.049769 10 H 4.247197 2.870847 4.507558 2.199460 3.214563 11 C 1.316112 2.504533 2.072857 3.545147 2.638258 12 H 2.092301 2.762036 3.042276 3.833478 2.449268 13 H 2.091844 3.485836 2.416482 4.422287 3.709088 14 C 4.848612 3.545066 5.351531 2.504615 3.471209 15 H 4.948046 3.833279 5.522315 2.762154 3.648338 16 H 5.807112 4.422335 6.301003 3.485898 4.286033 6 7 8 9 10 6 H 0.000000 7 C 2.725451 0.000000 8 H 3.049720 2.141481 0.000000 9 H 2.508343 2.135201 1.752443 0.000000 10 H 2.636245 1.077037 3.076341 2.522414 0.000000 11 C 3.217727 4.848696 3.471316 3.892454 5.351915 12 H 3.537152 4.948204 3.648709 4.427532 5.522821 13 H 4.120075 5.807106 4.285893 4.599149 6.301302 14 C 3.892370 1.316105 2.638450 3.217935 2.072845 15 H 4.427337 2.092301 2.449541 3.537504 3.042278 16 H 4.599189 2.091832 3.709260 4.120156 2.416449 11 12 13 14 15 11 C 0.000000 12 H 1.074582 0.000000 13 H 1.073390 1.824846 0.000000 14 C 5.642824 5.553032 6.619467 0.000000 15 H 5.552958 5.375714 6.483968 1.074589 0.000000 16 H 6.619576 6.484182 7.620963 1.073385 1.824847 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 1.929556 -0.346698 -0.088542 2 6 0 0.558183 -0.308443 0.539457 3 1 0 2.156423 -1.234457 -0.654576 4 6 0 -0.558172 -0.308917 -0.539278 5 1 0 0.451802 0.575711 1.156885 6 1 0 0.425901 -1.176414 1.180101 7 6 0 -1.929606 -0.346642 0.088704 8 1 0 -0.451718 0.574682 -1.157470 9 1 0 -0.425849 -1.177435 -1.179201 10 1 0 -2.156804 -1.234368 0.654682 11 6 0 2.821442 0.617271 -0.002202 12 1 0 2.630475 1.517556 0.552547 13 1 0 3.780158 0.546640 -0.479740 14 6 0 -2.821380 0.617385 0.001968 15 1 0 -2.630303 1.517440 -0.553128 16 1 0 -3.780226 0.546910 0.479255 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4170013 1.4219845 1.3774965 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51608 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27887 0.29809 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35884 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43976 0.51375 0.52703 Alpha virt. eigenvalues -- 0.60498 0.60505 0.86232 0.89315 0.93990 Alpha virt. eigenvalues -- 0.95000 0.97507 0.99924 1.01451 1.02001 Alpha virt. eigenvalues -- 1.08619 1.10573 1.12083 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19383 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41125 1.41354 Alpha virt. eigenvalues -- 1.45481 1.47156 1.62022 1.64189 1.73397 Alpha virt. eigenvalues -- 1.73434 1.79833 1.99837 2.14839 2.23388 Alpha virt. eigenvalues -- 2.53136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269517 0.272555 0.397883 -0.081868 -0.047389 -0.048114 2 C 0.272555 5.464920 -0.040298 0.233663 0.389224 0.385501 3 H 0.397883 -0.040298 0.460067 -0.000072 0.002134 -0.000486 4 C -0.081868 0.233663 -0.000072 5.464899 -0.042658 -0.050089 5 H -0.047389 0.389224 0.002134 -0.042658 0.488033 -0.022511 6 H -0.048114 0.385501 -0.000486 -0.050089 -0.022511 0.512161 7 C 0.004571 -0.081856 -0.000063 0.272579 0.000412 0.000339 8 H 0.000414 -0.042669 0.000191 0.389216 -0.001121 0.003074 9 H 0.000338 -0.050089 0.001579 0.385505 0.003074 -0.000964 10 H -0.000063 -0.000070 0.000002 -0.040299 0.000191 0.001576 11 C 0.545307 -0.079774 -0.040743 0.000822 0.001737 0.000963 12 H -0.054734 -0.001870 0.002313 0.000055 0.002201 0.000058 13 H -0.051325 0.002631 -0.002132 -0.000068 0.000057 -0.000062 14 C -0.000035 0.000822 0.000000 -0.079758 0.000842 0.000192 15 H -0.000002 0.000055 0.000000 -0.001869 0.000054 0.000004 16 H 0.000001 -0.000068 0.000000 0.002631 -0.000009 0.000000 7 8 9 10 11 12 1 C 0.004571 0.000414 0.000338 -0.000063 0.545307 -0.054734 2 C -0.081856 -0.042669 -0.050089 -0.000070 -0.079774 -0.001870 3 H -0.000063 0.000191 0.001579 0.000002 -0.040743 0.002313 4 C 0.272579 0.389216 0.385505 -0.040299 0.000822 0.000055 5 H 0.000412 -0.001121 0.003074 0.000191 0.001737 0.002201 6 H 0.000339 0.003074 -0.000964 0.001576 0.000963 0.000058 7 C 5.269461 -0.047380 -0.048103 0.397885 -0.000035 -0.000002 8 H -0.047380 0.488040 -0.022515 0.002134 0.000841 0.000054 9 H -0.048103 -0.022515 0.512165 -0.000488 0.000192 0.000004 10 H 0.397885 0.002134 -0.000488 0.460079 0.000000 0.000000 11 C -0.000035 0.000841 0.000192 0.000000 5.194349 0.399772 12 H -0.000002 0.000054 0.000004 0.000000 0.399772 0.468203 13 H 0.000001 -0.000009 0.000000 0.000000 0.396080 -0.021615 14 C 0.545300 0.001737 0.000964 -0.040750 0.000000 0.000000 15 H -0.054733 0.002200 0.000058 0.002314 0.000000 0.000000 16 H -0.051325 0.000057 -0.000062 -0.002133 0.000000 0.000000 13 14 15 16 1 C -0.051325 -0.000035 -0.000002 0.000001 2 C 0.002631 0.000822 0.000055 -0.000068 3 H -0.002132 0.000000 0.000000 0.000000 4 C -0.000068 -0.079758 -0.001869 0.002631 5 H 0.000057 0.000842 0.000054 -0.000009 6 H -0.000062 0.000192 0.000004 0.000000 7 C 0.000001 0.545300 -0.054733 -0.051325 8 H -0.000009 0.001737 0.002200 0.000057 9 H 0.000000 0.000964 0.000058 -0.000062 10 H 0.000000 -0.040750 0.002314 -0.002133 11 C 0.396080 0.000000 0.000000 0.000000 12 H -0.021615 0.000000 0.000000 0.000000 13 H 0.466469 0.000000 0.000000 0.000000 14 C 0.000000 5.194351 0.399769 0.396082 15 H 0.000000 0.399769 0.468204 -0.021614 16 H 0.000000 0.396082 -0.021614 0.466461 Mulliken atomic charges: 1 1 C -0.207055 2 C -0.452675 3 H 0.219624 4 C -0.452687 5 H 0.225730 6 H 0.218359 7 C -0.207050 8 H 0.225735 9 H 0.218344 10 H 0.219622 11 C -0.419511 12 H 0.205562 13 H 0.209974 14 C -0.419515 15 H 0.205563 16 H 0.209980 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012569 2 C -0.008586 4 C -0.008609 7 C 0.012572 11 C -0.003975 14 C -0.003972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.2021 Z= -0.0004 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1940 YY= -37.1320 ZZ= -40.7035 XY= 0.0006 XZ= -1.8691 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1842 YY= 1.8778 ZZ= -1.6937 XY= 0.0006 XZ= -1.8691 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0085 YYY= -0.0823 ZZZ= -0.0009 XYY= 0.0008 XXY= 4.8102 XXZ= -0.0044 XZZ= 0.0001 YZZ= -0.7240 YYZ= -0.0008 XYZ= 5.0244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3340 YYYY= -120.6250 ZZZZ= -94.9189 XXXY= 0.0006 XXXZ= -41.5699 YYYX= 0.0051 YYYZ= 0.0011 ZZZX= -1.2339 ZZZY= -0.0035 XXYY= -185.2585 XXZZ= -198.7077 YYZZ= -33.6401 XXYZ= -0.0042 YYXZ= 1.9418 ZZXY= -0.0015 N-N= 2.132973656980D+02 E-N=-9.647754929554D+02 KE= 2.312830343380D+02 1|1|UNPC-JAKE-PC|FOpt|RHF|3-21G|C6H10|JAKE|05-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,0.6105393844,-0.30118 01104,-1.7176183728|C,1.5196581677,-0.7160627998,-0.5871813877|H,0.424 9292358,-1.0545720632,-2.4645646204|C,0.8948202537,-1.8654891147,0.248 4698903|H,1.7178580797,0.1265966699,0.0646650654|H,2.4713650835,-1.053 4019458,-0.9893649455|C,1.8354311155,-2.3314674011,1.3323200346|H,-0.0 367355328,-1.5206636773,0.6815292988|H,0.6634417792,-2.694585206,-0.41 51548775|H,2.7569625869,-2.7713049618,0.9897845635|C,0.0382511488,0.87 90638134,-1.8256044658|H,0.1989233286,1.6549680243,-1.0997363891|H,-0. 6124908032,1.1204697799,-2.6443984435|C,1.6082568355,-2.2163481438,2.6 235489176|H,0.7010739466,-1.7826446418,3.0025752584|H,2.3173021801,-2. 5527656817,3.3558290038||Version=IA32W-G09RevB.01|State=1-A|HF=-231.69 26024|RMSD=4.397e-009|RMSF=1.100e-005|Dipole=0.0328385,-0.0535827,-0.0 487253|Quadrupole=-0.0475549,-0.4805487,0.5281036,-1.3801686,0.5353997 ,1.1226271|PG=C01 [X(C6H10)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 22:26:54 2014.