Entering Link 1 = C:\G09W\l1.exe PID= 2716. 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 09-Dec-2010 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\react_alt.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 -2.4367 -0.08057 0.139 H -2.11414 0.50405 0.97511 H -3.50506 -0.13987 0.13619 C -1.84419 -1.49809 0.24464 H -1.23391 -1.88458 -0.54472 C -1.95585 0.58086 -1.16594 H -2.27841 -0.00377 -2.00204 H -2.36753 1.56576 -1.23934 C -0.41822 0.6662 -1.16189 H 0.1571 -0.0702 -0.64071 C 0.20622 1.67398 -1.81841 H -0.3691 2.41037 -2.33958 H 1.27458 1.73327 -1.81559 C -2.16643 -2.2922 1.29446 H -1.78213 -3.28932 1.34881 H -2.80516 -1.92206 2.06901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,6) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,14) 1.3552 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0868 estimate D2E/DX2 ! ! A8 A(1,4,14) 120.0672 estimate D2E/DX2 ! ! A9 A(5,4,14) 119.6996 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(4,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(4,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -122.2049 estimate D2E/DX2 ! ! D2 D(2,1,4,14) 62.2049 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 117.7951 estimate D2E/DX2 ! ! D4 D(3,1,4,14) -57.7951 estimate D2E/DX2 ! ! D5 D(6,1,4,5) -2.2049 estimate D2E/DX2 ! ! D6 D(6,1,4,14) -177.7951 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 60.0 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -60.0 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 60.0 estimate D2E/DX2 ! ! D12 D(3,1,6,9) 180.0 estimate D2E/DX2 ! ! D13 D(4,1,6,7) 60.0 estimate D2E/DX2 ! ! D14 D(4,1,6,8) 180.0 estimate D2E/DX2 ! ! D15 D(4,1,6,9) -60.0 estimate D2E/DX2 ! ! D16 D(1,4,14,15) 177.8036 estimate D2E/DX2 ! ! D17 D(1,4,14,16) -2.1964 estimate D2E/DX2 ! ! D18 D(5,4,14,15) 2.1964 estimate D2E/DX2 ! ! D19 D(5,4,14,16) -177.8036 estimate D2E/DX2 ! ! D20 D(1,6,9,10) 30.0 estimate D2E/DX2 ! ! D21 D(1,6,9,11) -150.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -90.0 estimate D2E/DX2 ! ! D23 D(7,6,9,11) 90.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 150.0 estimate D2E/DX2 ! ! D25 D(8,6,9,11) -30.0 estimate D2E/DX2 ! ! D26 D(6,9,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(6,9,11,13) -179.9998 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9999 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436704 -0.080574 0.139005 2 1 0 -2.114139 0.504052 0.975106 3 1 0 -3.505056 -0.139867 0.136188 4 6 0 -1.844185 -1.498093 0.244645 5 1 0 -1.233913 -1.884580 -0.544719 6 6 0 -1.955848 0.580861 -1.165940 7 1 0 -2.278413 -0.003765 -2.002041 8 1 0 -2.367533 1.565760 -1.239339 9 6 0 -0.418220 0.666199 -1.161886 10 1 0 0.157101 -0.070199 -0.640711 11 6 0 0.206225 1.673976 -1.818409 12 1 0 -0.369096 2.410373 -2.339585 13 1 0 1.274577 1.733268 -1.815594 14 6 0 -2.166431 -2.292198 1.294465 15 1 0 -1.782128 -3.289322 1.348808 16 1 0 -2.805164 -1.922059 2.069008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.273461 2.964832 2.943764 1.070000 0.000000 6 C 1.540000 2.148263 2.148263 2.514809 2.643010 7 H 2.148263 3.024610 2.468846 2.732978 2.598505 8 H 2.148263 2.468846 2.468846 3.444314 3.697626 9 C 2.514809 2.732978 3.444314 2.948875 2.748222 10 H 2.708485 2.845902 3.744306 2.613022 2.288255 11 C 3.727598 3.815302 4.569911 4.303765 4.044700 12 H 4.077159 4.203142 4.739981 4.912254 4.734561 13 H 4.569911 4.558769 5.492084 4.940947 4.582190 14 C 2.509864 2.814913 2.786763 1.355200 2.101985 15 H 3.491155 3.826170 3.789195 2.105120 2.420597 16 H 2.692906 2.749574 2.720634 2.105120 3.049887 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.272510 2.790944 3.067328 1.070000 0.000000 11 C 2.509019 3.003658 2.640315 1.355200 2.105120 12 H 2.691159 3.096367 2.432624 2.105120 3.052261 13 H 3.490808 3.959266 3.691219 2.105120 2.425200 14 C 3.788456 4.014525 4.620005 4.223981 3.752464 15 H 4.618707 4.719044 5.532905 4.879547 4.252241 16 H 4.177420 4.531088 4.827170 4.778626 4.421197 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 5.572254 6.208937 6.141448 0.000000 15 H 6.214430 6.934510 6.677073 1.070000 0.000000 16 H 6.091957 6.643801 6.715344 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 0.683286 0.854765 -0.285312 2 1 0 0.605614 0.772449 -1.349309 3 1 0 1.178818 1.769074 -0.033542 4 6 0 1.491670 -0.335359 0.263979 5 1 0 1.058324 -0.987023 0.993668 6 6 0 -0.726502 0.847442 0.334400 7 1 0 -0.648830 0.929758 1.398397 8 1 0 -1.288172 1.674346 -0.047250 9 6 0 -1.439698 -0.468479 -0.027960 10 1 0 -0.870120 -1.361467 -0.179792 11 6 0 -2.788703 -0.495483 -0.154533 12 1 0 -3.358281 0.397505 -0.002699 13 1 0 -3.284235 -1.409792 -0.406299 14 6 0 2.783340 -0.508212 -0.107877 15 1 0 3.354539 -1.315074 0.301519 16 1 0 3.231982 0.162174 -0.810874 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9119010 1.6355333 1.4806820 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 215.0983131348 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) = -231.677919270 A.U. after 12 cycles Convg = 0.2956D-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 -- -11.17753 -11.17643 -11.16583 -11.16533 -11.16009 Alpha occ. eigenvalues -- -11.15929 -1.09595 -1.03870 -0.97274 -0.85507 Alpha occ. eigenvalues -- -0.77929 -0.74755 -0.64464 -0.62924 -0.61215 Alpha occ. eigenvalues -- -0.59472 -0.54781 -0.53494 -0.50473 -0.47088 Alpha occ. eigenvalues -- -0.46835 -0.35340 -0.35137 Alpha virt. eigenvalues -- 0.17297 0.17808 0.28997 0.29866 0.30493 Alpha virt. eigenvalues -- 0.31475 0.32379 0.35471 0.36854 0.37614 Alpha virt. eigenvalues -- 0.39236 0.40264 0.45644 0.48384 0.52211 Alpha virt. eigenvalues -- 0.54881 0.57410 0.85277 0.93028 0.93504 Alpha virt. eigenvalues -- 0.97812 0.99435 1.01476 1.02417 1.03866 Alpha virt. eigenvalues -- 1.05978 1.09828 1.10060 1.10920 1.14739 Alpha virt. eigenvalues -- 1.18344 1.19668 1.31347 1.32796 1.35752 Alpha virt. eigenvalues -- 1.36638 1.37415 1.40848 1.42855 1.44202 Alpha virt. eigenvalues -- 1.44617 1.52070 1.56130 1.64751 1.65817 Alpha virt. eigenvalues -- 1.74502 1.76595 2.01517 2.03907 2.23370 Alpha virt. eigenvalues -- 2.56990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451996 0.384658 0.390847 0.265176 -0.032542 0.251271 2 H 0.384658 0.486479 -0.021859 -0.046614 0.001617 -0.042263 3 H 0.390847 -0.021859 0.482229 -0.044907 0.001440 -0.039697 4 C 0.265176 -0.046614 -0.044907 5.309041 0.400016 -0.084265 5 H -0.032542 0.001617 0.001440 0.400016 0.443909 -0.004154 6 C 0.251271 -0.042263 -0.039697 -0.084265 -0.004154 5.438399 7 H -0.046867 0.003327 -0.001450 -0.001464 0.001254 0.384218 8 H -0.039398 -0.001325 -0.001525 0.003814 0.000068 0.395975 9 C -0.089766 -0.000528 0.003946 -0.005323 -0.000064 0.270995 10 H -0.004045 0.000489 0.000052 0.001908 0.000357 -0.031048 11 C 0.002700 0.000200 -0.000050 0.000097 0.000019 -0.082994 12 H 0.000014 0.000008 0.000000 -0.000003 0.000000 -0.001384 13 H -0.000075 -0.000004 0.000000 0.000001 0.000001 0.002616 14 C -0.085001 -0.001428 -0.002278 0.542186 -0.039056 0.003118 15 H 0.002492 -0.000022 -0.000009 -0.050726 -0.001341 -0.000072 16 H -0.001033 0.000763 0.000734 -0.054742 0.001981 0.000010 7 8 9 10 11 12 1 C -0.046867 -0.039398 -0.089766 -0.004045 0.002700 0.000014 2 H 0.003327 -0.001325 -0.000528 0.000489 0.000200 0.000008 3 H -0.001450 -0.001525 0.003946 0.000052 -0.000050 0.000000 4 C -0.001464 0.003814 -0.005323 0.001908 0.000097 -0.000003 5 H 0.001254 0.000068 -0.000064 0.000357 0.000019 0.000000 6 C 0.384218 0.395975 0.270995 -0.031048 -0.082994 -0.001384 7 H 0.499789 -0.021578 -0.048708 0.001113 -0.001213 0.000277 8 H -0.021578 0.479781 -0.045063 0.001496 -0.000378 0.001540 9 C -0.048708 -0.045063 5.308969 0.397128 0.541798 -0.054539 10 H 0.001113 0.001496 0.397128 0.434890 -0.037501 0.001911 11 C -0.001213 -0.000378 0.541798 -0.037501 5.207499 0.400416 12 H 0.000277 0.001540 -0.054539 0.001911 0.400416 0.463980 13 H -0.000062 0.000067 -0.051539 -0.001168 0.394465 -0.018942 14 C 0.000036 -0.000056 0.000016 0.000168 0.000001 0.000000 15 H -0.000001 0.000000 0.000001 0.000004 0.000000 0.000000 16 H 0.000003 0.000000 -0.000004 -0.000001 0.000000 0.000000 13 14 15 16 1 C -0.000075 -0.085001 0.002492 -0.001033 2 H -0.000004 -0.001428 -0.000022 0.000763 3 H 0.000000 -0.002278 -0.000009 0.000734 4 C 0.000001 0.542186 -0.050726 -0.054742 5 H 0.000001 -0.039056 -0.001341 0.001981 6 C 0.002616 0.003118 -0.000072 0.000010 7 H -0.000062 0.000036 -0.000001 0.000003 8 H 0.000067 -0.000056 0.000000 0.000000 9 C -0.051539 0.000016 0.000001 -0.000004 10 H -0.001168 0.000168 0.000004 -0.000001 11 C 0.394465 0.000001 0.000000 0.000000 12 H -0.018942 0.000000 0.000000 0.000000 13 H 0.464645 0.000000 0.000000 0.000000 14 C 0.000000 5.212430 0.394648 0.400393 15 H 0.000000 0.394648 0.463338 -0.018896 16 H 0.000000 0.400393 -0.018896 0.462863 Mulliken atomic charges: 1 1 C -0.450425 2 H 0.236500 3 H 0.232526 4 C -0.234195 5 H 0.226494 6 C -0.460725 7 H 0.231325 8 H 0.226581 9 C -0.227320 10 H 0.234244 11 C -0.425059 12 H 0.206721 13 H 0.209994 14 C -0.425175 15 H 0.210584 16 H 0.207929 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018602 4 C -0.007701 6 C -0.002819 9 C 0.006925 11 C -0.008344 14 C -0.006662 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 835.8813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0536 Y= 0.3220 Z= 0.0559 Tot= 0.3312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7839 YY= -37.3298 ZZ= -40.8803 XY= -0.5780 XZ= -0.4370 YZ= -0.8194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2141 YY= 1.6682 ZZ= -1.8823 XY= -0.5780 XZ= -0.4370 YZ= -0.8194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2717 YYY= 0.1110 ZZZ= 0.6283 XYY= -1.5341 XXY= -0.8130 XXZ= -4.2231 XZZ= 2.7092 YZZ= 1.3294 YYZ= 0.5455 XYZ= -4.4115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -877.9886 YYYY= -164.5964 ZZZZ= -73.6082 XXXY= -10.2076 XXXZ= -6.1961 YYYX= 2.2388 YYYZ= -1.1572 ZZZX= -3.7737 ZZZY= -1.5969 XXYY= -168.2451 XXZZ= -179.2982 YYZZ= -41.7654 XXYZ= -3.3338 YYXZ= 6.1804 ZZXY= -1.0143 N-N= 2.150983131348D+02 E-N=-9.682754764710D+02 KE= 2.311350201750D+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 0.016574947 -0.016064333 -0.018522801 2 1 0.001605534 0.005820963 0.007895673 3 1 -0.009995810 -0.000911078 0.002432398 4 6 -0.032283493 -0.021840127 0.049101362 5 1 0.001820536 0.002186538 -0.002469189 6 6 0.022173900 -0.006398803 0.019021807 7 1 -0.004704335 -0.005625276 -0.008527571 8 1 -0.002672259 0.008562418 -0.004413211 9 6 0.005765956 0.050256360 -0.034364627 10 1 -0.001480228 -0.002281739 0.001411100 11 6 -0.017906065 -0.042588243 0.028723900 12 1 0.002959532 0.004010521 -0.002068663 13 1 0.001890997 0.004341673 -0.003182853 14 6 0.018774431 0.026315038 -0.044169564 15 1 -0.001745882 -0.002616123 0.004793838 16 1 -0.000777760 -0.003167788 0.004338402 ------------------------------------------------------------------- Cartesian Forces: Max 0.050256360 RMS 0.018243276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043036826 RMS 0.009273008 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 0.01220 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 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 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=-1.68876399D-02 EMin= 2.36824020D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08721033 RMS(Int)= 0.00237481 Iteration 2 RMS(Cart)= 0.00368713 RMS(Int)= 0.00035512 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00035509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00983 0.00000 0.02527 0.02527 2.04728 R2 2.02201 0.01002 0.00000 0.02576 0.02576 2.04776 R3 2.91018 -0.00548 0.00000 -0.01814 -0.01814 2.89204 R4 2.91018 0.00918 0.00000 0.03038 0.03038 2.94056 R5 2.02201 0.00207 0.00000 0.00532 0.00532 2.02733 R6 2.56096 -0.04304 0.00000 -0.07738 -0.07738 2.48358 R7 2.02201 0.01116 0.00000 0.02866 0.02866 2.05067 R8 2.02201 0.00921 0.00000 0.02367 0.02367 2.04568 R9 2.91018 -0.00802 0.00000 -0.02655 -0.02655 2.88363 R10 2.02201 0.00146 0.00000 0.00376 0.00376 2.02576 R11 2.56096 -0.04285 0.00000 -0.07704 -0.07704 2.48392 R12 2.02201 0.00218 0.00000 0.00559 0.00559 2.02760 R13 2.02201 0.00212 0.00000 0.00545 0.00545 2.02745 R14 2.02201 0.00205 0.00000 0.00528 0.00528 2.02729 R15 2.02201 0.00251 0.00000 0.00645 0.00645 2.02845 A1 1.91063 0.00111 0.00000 -0.02181 -0.02224 1.88839 A2 1.91063 -0.00277 0.00000 0.00340 0.00270 1.91333 A3 1.91063 -0.00521 0.00000 -0.01553 -0.01645 1.89418 A4 1.91063 -0.00744 0.00000 -0.04064 -0.04094 1.86969 A5 1.91063 -0.00210 0.00000 -0.00276 -0.00227 1.90837 A6 1.91063 0.01642 0.00000 0.07734 0.07697 1.98761 A7 2.09591 -0.01001 0.00000 -0.04565 -0.04605 2.04986 A8 2.09557 0.01411 0.00000 0.06026 0.05987 2.15544 A9 2.08915 -0.00399 0.00000 -0.01116 -0.01155 2.07760 A10 1.91063 -0.00477 0.00000 -0.01291 -0.01387 1.89676 A11 1.91063 -0.00123 0.00000 0.00100 0.00157 1.91220 A12 1.91063 0.01451 0.00000 0.06909 0.06870 1.97933 A13 1.91063 0.00068 0.00000 -0.02301 -0.02329 1.88734 A14 1.91063 -0.00187 0.00000 0.00879 0.00808 1.91871 A15 1.91063 -0.00732 0.00000 -0.04297 -0.04321 1.86743 A16 2.09440 -0.00984 0.00000 -0.04542 -0.04543 2.04896 A17 2.09440 0.01423 0.00000 0.06007 0.06007 2.15446 A18 2.09440 -0.00439 0.00000 -0.01465 -0.01466 2.07974 A19 2.09440 0.00307 0.00000 0.01733 0.01733 2.11172 A20 2.09440 0.00382 0.00000 0.02157 0.02157 2.11597 A21 2.09440 -0.00688 0.00000 -0.03890 -0.03890 2.05549 A22 2.09440 0.00399 0.00000 0.02253 0.02251 2.11691 A23 2.09440 0.00285 0.00000 0.01611 0.01609 2.11048 A24 2.09440 -0.00683 0.00000 -0.03864 -0.03866 2.05574 D1 -2.13288 -0.00205 0.00000 -0.03086 -0.03126 -2.16413 D2 1.08568 -0.00367 0.00000 -0.08217 -0.08214 1.00354 D3 2.05591 0.00284 0.00000 0.01866 0.01795 2.07386 D4 -1.00871 0.00122 0.00000 -0.03265 -0.03294 -1.04165 D5 -0.03848 -0.00008 0.00000 -0.00044 0.00004 -0.03845 D6 -3.10311 -0.00170 0.00000 -0.05174 -0.05085 3.12922 D7 3.14159 0.00315 0.00000 -0.00946 -0.00946 3.13213 D8 -1.04720 0.00031 0.00000 -0.04493 -0.04510 -1.09230 D9 1.04720 -0.00052 0.00000 -0.05464 -0.05451 0.99269 D10 -1.04720 0.00004 0.00000 -0.04738 -0.04751 -1.09470 D11 1.04720 -0.00280 0.00000 -0.08285 -0.08315 0.96405 D12 3.14159 -0.00364 0.00000 -0.09255 -0.09255 3.04904 D13 1.04720 -0.00031 0.00000 -0.05148 -0.05131 0.99589 D14 -3.14159 -0.00316 0.00000 -0.08695 -0.08695 3.05464 D15 -1.04720 -0.00399 0.00000 -0.09665 -0.09636 -1.14355 D16 3.10326 0.00078 0.00000 0.02717 0.02749 3.13075 D17 -0.03833 0.00025 0.00000 0.01515 0.01546 -0.02287 D18 0.03833 -0.00057 0.00000 -0.02239 -0.02271 0.01562 D19 -3.10326 -0.00109 0.00000 -0.03442 -0.03473 -3.13799 D20 0.52360 -0.00003 0.00000 0.02241 0.02315 0.54675 D21 -2.61799 0.00017 0.00000 0.02911 0.02981 -2.58819 D22 -1.57080 -0.00193 0.00000 -0.00948 -0.00970 -1.58049 D23 1.57080 -0.00173 0.00000 -0.00278 -0.00304 1.56775 D24 2.61799 0.00287 0.00000 0.03963 0.03917 2.65717 D25 -0.52360 0.00306 0.00000 0.04633 0.04583 -0.47777 D26 0.00000 0.00028 0.00000 0.00536 0.00533 0.00532 D27 -3.14159 0.00014 0.00000 0.00200 0.00196 -3.13962 D28 3.14159 0.00048 0.00000 0.01206 0.01209 -3.12950 D29 0.00000 0.00033 0.00000 0.00869 0.00873 0.00873 Item Value Threshold Converged? Maximum Force 0.043037 0.000450 NO RMS Force 0.009273 0.000300 NO Maximum Displacement 0.205305 0.001800 NO RMS Displacement 0.085115 0.001200 NO Predicted change in Energy=-9.384709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396080 -0.125113 0.131043 2 1 0 -2.060398 0.462608 0.976972 3 1 0 -3.479597 -0.139335 0.137501 4 6 0 -1.925434 -1.572473 0.291548 5 1 0 -1.340330 -1.993222 -0.503157 6 6 0 -1.897416 0.558324 -1.174952 7 1 0 -2.224211 -0.033766 -2.023611 8 1 0 -2.339656 1.542683 -1.260535 9 6 0 -0.383520 0.743854 -1.222104 10 1 0 0.218826 0.013888 -0.718630 11 6 0 0.204650 1.746226 -1.836144 12 1 0 -0.370046 2.499400 -2.339826 13 1 0 1.273251 1.841182 -1.848518 14 6 0 -2.224575 -2.321635 1.329108 15 1 0 -1.883431 -3.336223 1.400651 16 1 0 -2.810962 -1.932564 2.139655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083371 0.000000 3 H 1.083630 1.755327 0.000000 4 C 1.530399 2.151646 2.119679 0.000000 5 H 2.237554 2.956414 2.902379 1.072815 0.000000 6 C 1.556077 2.160208 2.170843 2.586833 2.696672 7 H 2.163428 3.045771 2.501509 2.795863 2.632963 8 H 2.172836 2.500197 2.466405 3.504959 3.751653 9 C 2.576142 2.779740 3.494888 3.167651 2.987299 10 H 2.752998 2.875983 3.799312 2.852166 2.550664 11 C 3.759724 3.832980 4.585225 4.480858 4.259963 12 H 4.134981 4.243460 4.771727 5.091513 4.949591 13 H 4.609659 4.582256 5.518721 5.144366 4.831506 14 C 2.507884 2.811221 2.785219 1.314253 2.060811 15 H 3.490836 3.826478 3.789906 2.083911 2.392299 16 H 2.733776 2.766230 2.769723 2.080703 3.025045 6 7 8 9 10 6 C 0.000000 7 H 1.085168 0.000000 8 H 1.082526 1.755222 0.000000 9 C 1.525951 2.152963 2.113308 0.000000 10 H 2.232290 2.770140 3.029308 1.071988 0.000000 11 C 2.503391 3.017098 2.616533 1.314435 2.061561 12 H 2.730854 3.155130 2.441216 2.081207 3.025362 13 H 3.486050 3.972194 3.672590 2.083605 2.393211 14 C 3.830341 4.058950 4.653219 4.392652 3.951975 15 H 4.669199 4.769478 5.576179 5.076968 4.487101 16 H 4.245669 4.613296 4.884748 4.935292 4.597617 11 12 13 14 15 11 C 0.000000 12 H 1.072959 0.000000 13 H 1.072883 1.837134 0.000000 14 C 5.698021 6.335829 6.297709 0.000000 15 H 6.377163 7.094786 6.879480 1.072793 0.000000 16 H 6.199547 6.757671 6.843060 1.073411 1.837579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691066 0.795261 -0.279152 2 1 0 0.604691 0.689681 -1.353901 3 1 0 1.168794 1.745091 -0.069740 4 6 0 1.605524 -0.300570 0.273156 5 1 0 1.207899 -0.936297 1.040409 6 6 0 -0.738840 0.791164 0.334627 7 1 0 -0.654703 0.887143 1.412262 8 1 0 -1.295244 1.642122 -0.037054 9 6 0 -1.545129 -0.456247 -0.015216 10 1 0 -1.003464 -1.370826 -0.154140 11 6 0 -2.851718 -0.457606 -0.158615 12 1 0 -3.421794 0.443237 -0.037221 13 1 0 -3.383606 -1.356607 -0.403500 14 6 0 2.846155 -0.477767 -0.122695 15 1 0 3.459416 -1.252014 0.296038 16 1 0 3.275664 0.143054 -0.885790 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7303695 1.5365879 1.4169816 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 213.9840670529 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) = -231.685966387 A.U. after 12 cycles Convg = 0.2725D-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 0.005104293 -0.002461732 -0.004542581 2 1 -0.000761541 0.000076600 0.001413965 3 1 -0.000989808 0.003985314 -0.000742970 4 6 -0.000825516 0.005748752 -0.001902168 5 1 0.001345333 0.000866256 -0.002932010 6 6 0.005214796 -0.003005632 0.005271565 7 1 0.000258249 -0.000452404 -0.000872930 8 1 -0.004661794 -0.000963334 -0.000639792 9 6 -0.006484255 -0.001653908 0.001460326 10 1 -0.000043615 -0.003734974 0.001027367 11 6 0.000260750 -0.000761123 0.001426212 12 1 0.001824194 0.002458631 -0.001323119 13 1 -0.000105879 0.001779533 -0.001501386 14 6 0.001904598 0.000849169 -0.000282223 15 1 -0.001442178 -0.000427711 0.001751340 16 1 -0.000597626 -0.002303436 0.002388404 ------------------------------------------------------------------- Cartesian Forces: Max 0.006484255 RMS 0.002548108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008048393 RMS 0.002397307 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= -8.05D-03 DEPred=-9.38D-03 R= 8.57D-01 SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 9.9918D-01 Trust test= 8.57D-01 RLast= 3.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00251 0.01233 0.01244 Eigenvalues --- 0.02679 0.02681 0.02681 0.02685 0.03863 Eigenvalues --- 0.03956 0.05281 0.05290 0.09352 0.09471 Eigenvalues --- 0.12858 0.13122 0.14686 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.20825 0.22000 Eigenvalues --- 0.22021 0.24297 0.27999 0.28519 0.29895 Eigenvalues --- 0.36501 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37544 Eigenvalues --- 0.53930 0.57855 RFO step: Lambda=-2.37611766D-03 EMin= 2.35766317D-03 Quartic linear search produced a step of -0.03850. Iteration 1 RMS(Cart)= 0.08230183 RMS(Int)= 0.00245656 Iteration 2 RMS(Cart)= 0.00341253 RMS(Int)= 0.00005359 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00005340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04728 0.00091 -0.00097 0.00544 0.00447 2.05174 R2 2.04776 0.00093 -0.00099 0.00556 0.00457 2.05233 R3 2.89204 -0.00446 0.00070 -0.01703 -0.01633 2.87571 R4 2.94056 -0.00805 -0.00117 -0.02290 -0.02407 2.91649 R5 2.02733 0.00257 -0.00020 0.00718 0.00698 2.03430 R6 2.48358 0.00415 0.00298 -0.00225 0.00073 2.48431 R7 2.05067 0.00085 -0.00110 0.00571 0.00461 2.05528 R8 2.04568 0.00108 -0.00091 0.00567 0.00476 2.05044 R9 2.88363 -0.00478 0.00102 -0.01913 -0.01810 2.86552 R10 2.02576 0.00300 -0.00014 0.00810 0.00795 2.03372 R11 2.48392 0.00419 0.00297 -0.00213 0.00083 2.48475 R12 2.02760 0.00137 -0.00022 0.00418 0.00396 2.03156 R13 2.02745 0.00007 -0.00021 0.00085 0.00064 2.02810 R14 2.02729 0.00006 -0.00020 0.00081 0.00061 2.02789 R15 2.02845 0.00130 -0.00025 0.00409 0.00384 2.03230 A1 1.88839 -0.00141 0.00086 -0.01161 -0.01084 1.87756 A2 1.91333 0.00101 -0.00010 0.00228 0.00217 1.91551 A3 1.89418 0.00257 0.00063 0.00610 0.00677 1.90096 A4 1.86969 0.00465 0.00158 0.02918 0.03072 1.90041 A5 1.90837 -0.00093 0.00009 -0.01198 -0.01179 1.89658 A6 1.98761 -0.00577 -0.00296 -0.01419 -0.01709 1.97051 A7 2.04986 -0.00333 0.00177 -0.02336 -0.02166 2.02820 A8 2.15544 0.00231 -0.00231 0.01743 0.01506 2.17049 A9 2.07760 0.00102 0.00044 0.00651 0.00689 2.08449 A10 1.89676 0.00239 0.00053 0.00219 0.00267 1.89943 A11 1.91220 -0.00116 -0.00006 -0.00957 -0.00956 1.90264 A12 1.97933 -0.00523 -0.00265 -0.01271 -0.01534 1.96399 A13 1.88734 -0.00134 0.00090 -0.01194 -0.01110 1.87624 A14 1.91871 0.00045 -0.00031 -0.00409 -0.00445 1.91427 A15 1.86743 0.00498 0.00166 0.03608 0.03778 1.90520 A16 2.04896 -0.00352 0.00175 -0.02415 -0.02243 2.02653 A17 2.15446 0.00268 -0.00231 0.01896 0.01661 2.17107 A18 2.07974 0.00084 0.00056 0.00528 0.00581 2.08555 A19 2.11172 0.00255 -0.00067 0.01710 0.01643 2.12815 A20 2.11597 0.00107 -0.00083 0.00898 0.00814 2.12411 A21 2.05549 -0.00361 0.00150 -0.02607 -0.02457 2.03092 A22 2.11691 0.00094 -0.00087 0.00837 0.00746 2.12437 A23 2.11048 0.00269 -0.00062 0.01784 0.01718 2.12766 A24 2.05574 -0.00362 0.00149 -0.02604 -0.02459 2.03115 D1 -2.16413 0.00031 0.00120 -0.05427 -0.05309 -2.21722 D2 1.00354 0.00000 0.00316 -0.08034 -0.07707 0.92647 D3 2.07386 -0.00115 -0.00069 -0.05801 -0.05886 2.01500 D4 -1.04165 -0.00146 0.00127 -0.08408 -0.08284 -1.12449 D5 -0.03845 0.00037 0.00000 -0.05452 -0.05454 -0.09299 D6 3.12922 0.00006 0.00196 -0.08059 -0.07852 3.05070 D7 3.13213 -0.00030 0.00036 -0.04538 -0.04502 3.08711 D8 -1.09230 -0.00118 0.00174 -0.06396 -0.06222 -1.15452 D9 0.99269 0.00092 0.00210 -0.03311 -0.03102 0.96168 D10 -1.09470 -0.00105 0.00183 -0.06258 -0.06077 -1.15548 D11 0.96405 -0.00193 0.00320 -0.08117 -0.07798 0.88607 D12 3.04904 0.00017 0.00356 -0.05031 -0.04677 3.00227 D13 0.99589 0.00042 0.00198 -0.04319 -0.04120 0.95469 D14 3.05464 -0.00046 0.00335 -0.06178 -0.05840 2.99624 D15 -1.14355 0.00164 0.00371 -0.03092 -0.02719 -1.17075 D16 3.13075 -0.00034 -0.00106 -0.00184 -0.00281 3.12794 D17 -0.02287 0.00023 -0.00060 0.01512 0.01462 -0.00825 D18 0.01562 -0.00059 0.00087 -0.02789 -0.02711 -0.01149 D19 -3.13799 -0.00002 0.00134 -0.01093 -0.00969 3.13551 D20 0.54675 0.00109 -0.00089 0.12969 0.12879 0.67555 D21 -2.58819 0.00082 -0.00115 0.11360 0.11254 -2.47565 D22 -1.58049 0.00130 0.00037 0.13872 0.13904 -1.44145 D23 1.56775 0.00103 0.00012 0.12263 0.12279 1.69055 D24 2.65717 -0.00016 -0.00151 0.13471 0.13311 2.79028 D25 -0.47777 -0.00043 -0.00176 0.11861 0.11686 -0.36091 D26 0.00532 0.00025 -0.00021 0.01314 0.01301 0.01833 D27 -3.13962 0.00040 -0.00008 0.01758 0.01757 -3.12205 D28 -3.12950 -0.00001 -0.00047 -0.00312 -0.00365 -3.13316 D29 0.00873 0.00014 -0.00034 0.00132 0.00091 0.00964 Item Value Threshold Converged? Maximum Force 0.008048 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.269483 0.001800 NO RMS Displacement 0.082375 0.001200 NO Predicted change in Energy=-1.402384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410960 -0.112994 0.102173 2 1 0 -2.059271 0.482407 0.939211 3 1 0 -3.496581 -0.084450 0.112608 4 6 0 -1.954521 -1.555053 0.269135 5 1 0 -1.427062 -1.986285 -0.564348 6 6 0 -1.912629 0.526485 -1.211080 7 1 0 -2.218405 -0.100960 -2.045167 8 1 0 -2.390182 1.492579 -1.337287 9 6 0 -0.407407 0.708577 -1.234011 10 1 0 0.172407 -0.084650 -0.794916 11 6 0 0.207207 1.747416 -1.755507 12 1 0 -0.333157 2.565118 -2.197221 13 1 0 1.277678 1.823765 -1.763814 14 6 0 -2.166391 -2.280553 1.344791 15 1 0 -1.835885 -3.299271 1.412305 16 1 0 -2.683771 -1.888299 2.202133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085735 0.000000 3 H 1.086047 1.752273 0.000000 4 C 1.521758 2.147375 2.136615 0.000000 5 H 2.218451 2.958854 2.891048 1.076507 0.000000 6 C 1.543340 2.155736 2.152741 2.554523 2.639706 7 H 2.155990 3.045021 2.507988 2.745909 2.524579 8 H 2.156465 2.512448 2.411086 3.472528 3.691548 9 C 2.544522 2.739106 3.461976 3.126824 2.958111 10 H 2.734841 2.882557 3.779560 2.796089 2.495531 11 C 3.710377 3.741481 4.534715 4.436050 4.246200 12 H 4.095944 4.141783 4.728930 5.068288 4.957637 13 H 4.564974 4.498980 5.473189 5.098667 4.823983 14 C 2.510424 2.794623 2.847903 1.314639 2.068336 15 H 3.492781 3.817696 3.844762 2.088829 2.407951 16 H 2.763325 2.757756 2.877611 2.092687 3.040121 6 7 8 9 10 6 C 0.000000 7 H 1.087606 0.000000 8 H 1.085045 1.752132 0.000000 9 C 1.516370 2.143137 2.134649 0.000000 10 H 2.212251 2.698032 3.057562 1.076196 0.000000 11 C 2.506149 3.063329 2.643158 1.314874 2.068916 12 H 2.761021 3.268830 2.474102 2.092853 3.040284 13 H 3.488053 4.000790 3.707399 2.088982 2.408825 14 C 3.804777 4.030527 4.634668 4.321937 3.856204 15 H 4.639444 4.725424 5.552416 5.010626 4.386211 16 H 4.251571 4.631491 4.903470 4.871620 4.515883 11 12 13 14 15 11 C 0.000000 12 H 1.075055 0.000000 13 H 1.073222 1.825441 0.000000 14 C 5.609844 6.275916 6.194390 0.000000 15 H 6.299071 7.048257 6.784357 1.073116 0.000000 16 H 6.102384 6.686750 6.723186 1.075445 1.825810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669494 0.803541 -0.297130 2 1 0 0.564429 0.639532 -1.365251 3 1 0 1.117631 1.783021 -0.158246 4 6 0 1.593772 -0.249642 0.296386 5 1 0 1.209475 -0.799281 1.138456 6 6 0 -0.732067 0.805482 0.349028 7 1 0 -0.622132 0.914275 1.425580 8 1 0 -1.286115 1.666136 -0.011012 9 6 0 -1.515766 -0.455496 0.040596 10 1 0 -0.953212 -1.372926 0.033289 11 6 0 -2.808012 -0.486604 -0.200290 12 1 0 -3.406244 0.406571 -0.210330 13 1 0 -3.323088 -1.407422 -0.396747 14 6 0 2.801547 -0.513698 -0.150639 15 1 0 3.422844 -1.258381 0.308725 16 1 0 3.222608 0.006989 -0.992168 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2660071 1.5760044 1.4516390 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 214.8795396124 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) = -231.687552910 A.U. after 12 cycles Convg = 0.8369D-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 0.000079705 -0.000463805 0.000632535 2 1 -0.000854004 -0.000394983 -0.000144325 3 1 0.000281146 0.000213170 0.000182155 4 6 0.001131031 0.002375537 -0.000945095 5 1 -0.001179434 -0.000534696 -0.000384736 6 6 0.001580644 0.001320261 0.000519546 7 1 0.000317987 -0.000196727 0.000359761 8 1 0.000120826 -0.000664635 -0.001328337 9 6 -0.002587703 -0.001572713 -0.000027595 10 1 -0.000194433 -0.000441306 -0.000591159 11 6 0.000877294 0.001573700 0.000063731 12 1 0.000241963 -0.000092783 0.000010049 13 1 0.000106160 0.000373415 0.000161427 14 6 -0.000229428 -0.001145729 0.001201624 15 1 0.000047181 -0.000116125 0.000289938 16 1 0.000261064 -0.000232582 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587703 RMS 0.000849086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032831 RMS 0.000564940 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= -1.59D-03 DEPred=-1.40D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 3.97D-01 DXNew= 8.4853D-01 1.1916D+00 Trust test= 1.13D+00 RLast= 3.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00242 0.00254 0.01257 0.01312 Eigenvalues --- 0.02678 0.02681 0.02683 0.02718 0.03937 Eigenvalues --- 0.03974 0.05295 0.05326 0.09198 0.09542 Eigenvalues --- 0.12772 0.13608 0.14874 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16124 0.20400 0.21983 Eigenvalues --- 0.22000 0.24010 0.27690 0.28522 0.32413 Eigenvalues --- 0.36881 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37847 Eigenvalues --- 0.53930 0.56044 RFO step: Lambda=-1.22825433D-03 EMin= 1.62867012D-03 Quartic linear search produced a step of 0.40678. Iteration 1 RMS(Cart)= 0.15142478 RMS(Int)= 0.01044882 Iteration 2 RMS(Cart)= 0.01526199 RMS(Int)= 0.00008565 Iteration 3 RMS(Cart)= 0.00010300 RMS(Int)= 0.00004028 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05174 -0.00060 0.00182 -0.00231 -0.00049 2.05125 R2 2.05233 -0.00027 0.00186 -0.00119 0.00066 2.05299 R3 2.87571 -0.00030 -0.00664 -0.00058 -0.00722 2.86848 R4 2.91649 0.00098 -0.00979 0.00528 -0.00451 2.91198 R5 2.03430 -0.00007 0.00284 -0.00053 0.00231 2.03661 R6 2.48431 0.00203 0.00030 0.00496 0.00526 2.48956 R7 2.05528 -0.00025 0.00187 -0.00113 0.00074 2.05602 R8 2.05044 -0.00049 0.00194 -0.00193 0.00001 2.05044 R9 2.86552 -0.00156 -0.00736 -0.00603 -0.01340 2.85213 R10 2.03372 -0.00002 0.00323 -0.00042 0.00282 2.03653 R11 2.48475 0.00194 0.00034 0.00475 0.00509 2.48984 R12 2.03156 -0.00020 0.00161 -0.00085 0.00076 2.03232 R13 2.02810 0.00013 0.00026 0.00040 0.00066 2.02876 R14 2.02789 0.00014 0.00025 0.00044 0.00069 2.02859 R15 2.03230 -0.00021 0.00156 -0.00089 0.00067 2.03297 A1 1.87756 -0.00038 -0.00441 -0.00515 -0.00960 1.86796 A2 1.91551 0.00029 0.00088 0.00121 0.00207 1.91758 A3 1.90096 0.00009 0.00276 -0.00050 0.00226 1.90322 A4 1.90041 0.00005 0.01250 -0.00041 0.01208 1.91249 A5 1.89658 0.00054 -0.00479 0.00651 0.00178 1.89836 A6 1.97051 -0.00059 -0.00695 -0.00182 -0.00874 1.96177 A7 2.02820 -0.00023 -0.00881 0.00009 -0.00885 2.01935 A8 2.17049 0.00078 0.00613 0.00362 0.00961 2.18011 A9 2.08449 -0.00055 0.00280 -0.00378 -0.00111 2.08338 A10 1.89943 0.00031 0.00109 0.00071 0.00171 1.90115 A11 1.90264 0.00075 -0.00389 0.00945 0.00561 1.90825 A12 1.96399 -0.00091 -0.00624 -0.00410 -0.01035 1.95364 A13 1.87624 -0.00040 -0.00452 -0.00384 -0.00837 1.86788 A14 1.91427 0.00014 -0.00181 -0.00231 -0.00417 1.91010 A15 1.90520 0.00013 0.01537 0.00014 0.01554 1.92074 A16 2.02653 -0.00063 -0.00913 -0.00295 -0.01214 2.01439 A17 2.17107 0.00074 0.00675 0.00338 0.01007 2.18114 A18 2.08555 -0.00011 0.00236 -0.00023 0.00207 2.08762 A19 2.12815 0.00005 0.00668 -0.00036 0.00632 2.13447 A20 2.12411 0.00023 0.00331 0.00134 0.00464 2.12875 A21 2.03092 -0.00028 -0.00999 -0.00098 -0.01098 2.01994 A22 2.12437 0.00019 0.00303 0.00111 0.00412 2.12849 A23 2.12766 0.00014 0.00699 0.00031 0.00728 2.13494 A24 2.03115 -0.00033 -0.01000 -0.00137 -0.01139 2.01975 D1 -2.21722 -0.00076 -0.02160 -0.18084 -0.20242 -2.41965 D2 0.92647 -0.00039 -0.03135 -0.14448 -0.17581 0.75066 D3 2.01500 -0.00050 -0.02394 -0.17508 -0.19909 1.81591 D4 -1.12449 -0.00013 -0.03370 -0.13873 -0.17247 -1.29696 D5 -0.09299 -0.00084 -0.02219 -0.18185 -0.20400 -0.29699 D6 3.05070 -0.00047 -0.03194 -0.14550 -0.17739 2.87331 D7 3.08711 -0.00018 -0.01831 -0.03057 -0.04889 3.03823 D8 -1.15452 -0.00007 -0.02531 -0.02949 -0.05480 -1.20932 D9 0.96168 0.00002 -0.01262 -0.02544 -0.03806 0.92361 D10 -1.15548 -0.00028 -0.02472 -0.03337 -0.05810 -1.21358 D11 0.88607 -0.00017 -0.03172 -0.03229 -0.06401 0.82206 D12 3.00227 -0.00008 -0.01902 -0.02824 -0.04728 2.95499 D13 0.95469 -0.00022 -0.01676 -0.03054 -0.04728 0.90741 D14 2.99624 -0.00011 -0.02375 -0.02945 -0.05319 2.94305 D15 -1.17075 -0.00001 -0.01106 -0.02541 -0.03646 -1.20721 D16 3.12794 -0.00009 -0.00114 -0.01313 -0.01426 3.11368 D17 -0.00825 -0.00032 0.00595 -0.02494 -0.01898 -0.02723 D18 -0.01149 0.00029 -0.01103 0.02431 0.01327 0.00178 D19 3.13551 0.00006 -0.00394 0.01250 0.00854 -3.13914 D20 0.67555 0.00024 0.05239 0.14148 0.19393 0.86948 D21 -2.47565 0.00049 0.04578 0.16672 0.21255 -2.26310 D22 -1.44145 0.00036 0.05656 0.14495 0.20149 -1.23996 D23 1.69055 0.00061 0.04995 0.17019 0.22010 1.91065 D24 2.79028 0.00068 0.05415 0.15085 0.20498 2.99526 D25 -0.36091 0.00093 0.04754 0.17609 0.22360 -0.13732 D26 0.01833 -0.00017 0.00529 -0.01491 -0.00963 0.00870 D27 -3.12205 -0.00040 0.00715 -0.02584 -0.01870 -3.14075 D28 -3.13316 0.00010 -0.00149 0.01111 0.00963 -3.12353 D29 0.00964 -0.00014 0.00037 0.00018 0.00056 0.01020 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.541434 0.001800 NO RMS Displacement 0.156494 0.001200 NO Predicted change in Energy=-1.024754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439290 -0.109498 0.042742 2 1 0 -2.070392 0.495642 0.864918 3 1 0 -3.523326 -0.039459 0.057608 4 6 0 -2.020294 -1.555360 0.237814 5 1 0 -1.686161 -2.068827 -0.648867 6 6 0 -1.922703 0.477574 -1.285044 7 1 0 -2.204528 -0.187777 -2.098448 8 1 0 -2.409228 1.429567 -1.470335 9 6 0 -0.423928 0.655196 -1.277716 10 1 0 0.142349 -0.205842 -0.962511 11 6 0 0.206924 1.762575 -1.611955 12 1 0 -0.315463 2.651809 -1.916889 13 1 0 1.277791 1.835479 -1.589882 14 6 0 -2.069365 -2.206773 1.381864 15 1 0 -1.784058 -3.238632 1.460783 16 1 0 -2.397256 -1.741841 2.294920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085474 0.000000 3 H 1.086398 1.746168 0.000000 4 C 1.517935 2.145316 2.142320 0.000000 5 H 2.210090 3.002613 2.827122 1.077728 0.000000 6 C 1.540952 2.155105 2.152216 2.541937 2.635305 7 H 2.155443 3.044108 2.531759 2.713365 2.430708 8 H 2.158478 2.537801 2.394549 3.461045 3.665569 9 C 2.527855 2.706877 3.445563 3.119579 3.067406 10 H 2.772125 2.954285 3.808609 2.817624 2.629170 11 C 3.639386 3.595301 4.466490 4.403503 4.380747 12 H 3.996950 3.932846 4.629466 5.024885 5.076524 13 H 4.501676 4.362514 5.411131 5.071057 4.991404 14 C 2.515682 2.751414 2.926586 1.317420 2.071170 15 H 3.497378 3.792341 3.902392 2.094007 2.414260 16 H 2.781837 2.675459 3.028482 2.099657 3.046057 6 7 8 9 10 6 C 0.000000 7 H 1.088000 0.000000 8 H 1.085049 1.747063 0.000000 9 C 1.509281 2.134184 2.139666 0.000000 10 H 2.198983 2.607396 3.072946 1.077688 0.000000 11 C 2.508667 3.139371 2.641061 1.317565 2.073792 12 H 2.776643 3.415374 2.465185 2.099231 3.047393 13 H 3.489984 4.059403 3.711222 2.094364 2.418638 14 C 3.786770 4.025815 4.633952 4.239303 3.793613 15 H 4.622659 4.706659 5.547466 4.950881 4.333730 16 H 4.238768 4.664113 4.922918 4.733238 4.406784 11 12 13 14 15 11 C 0.000000 12 H 1.075459 0.000000 13 H 1.073572 1.819832 0.000000 14 C 5.468104 6.128928 6.031129 0.000000 15 H 6.198209 6.947139 6.665439 1.073481 0.000000 16 H 5.858870 6.432524 6.433885 1.075800 1.819939 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640182 0.803367 -0.349899 2 1 0 0.507214 0.506128 -1.385381 3 1 0 1.056503 1.806798 -0.357938 4 6 0 1.607056 -0.142956 0.338399 5 1 0 1.341365 -0.434638 1.341308 6 6 0 -0.735853 0.843048 0.342550 7 1 0 -0.591692 1.037706 1.403243 8 1 0 -1.314985 1.669445 -0.056202 9 6 0 -1.492571 -0.451057 0.167629 10 1 0 -0.940180 -1.345541 0.404640 11 6 0 -2.738030 -0.546863 -0.251455 12 1 0 -3.323469 0.315821 -0.515364 13 1 0 -3.230668 -1.494794 -0.357723 14 6 0 2.729549 -0.588399 -0.188085 15 1 0 3.391895 -1.237957 0.352039 16 1 0 3.042011 -0.325802 -1.183452 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3784354 1.6251181 1.4976471 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 215.4055661246 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) = -231.688851898 A.U. after 13 cycles Convg = 0.3396D-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 -0.000047595 0.000535535 0.003052054 2 1 -0.000562314 -0.000346790 -0.000202803 3 1 -0.000098512 -0.001689778 -0.000793554 4 6 -0.001310857 -0.001785583 0.001443875 5 1 -0.000960416 -0.000361398 0.000644971 6 6 -0.000205597 0.002459938 -0.002522275 7 1 -0.000182549 -0.000391267 0.000601478 8 1 0.001450814 0.000156035 -0.000296355 9 6 0.001799607 0.001222021 -0.000201015 10 1 -0.000070257 0.000688440 -0.001063972 11 6 -0.000523129 -0.000050542 0.001058814 12 1 -0.000733979 -0.001110936 -0.000196191 13 1 0.000002919 -0.000811634 0.000343353 14 6 0.001042126 0.000691721 -0.000064656 15 1 0.000141918 0.000003156 -0.000865825 16 1 0.000257820 0.000791081 -0.000937898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003052054 RMS 0.001036185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003300535 RMS 0.000840274 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= -1.30D-03 DEPred=-1.02D-03 R= 1.27D+00 SS= 1.41D+00 RLast= 7.10D-01 DXNew= 1.4270D+00 2.1307D+00 Trust test= 1.27D+00 RLast= 7.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00026 0.00246 0.00437 0.01265 0.01519 Eigenvalues --- 0.02673 0.02683 0.02695 0.02780 0.03966 Eigenvalues --- 0.04051 0.05324 0.05583 0.09158 0.09444 Eigenvalues --- 0.12730 0.13503 0.15920 0.15997 0.16000 Eigenvalues --- 0.16000 0.16103 0.16500 0.20888 0.22000 Eigenvalues --- 0.22179 0.24157 0.27723 0.28641 0.32979 Eigenvalues --- 0.36786 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.38017 Eigenvalues --- 0.53929 0.68287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.72477231D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.19636 -2.19636 Iteration 1 RMS(Cart)= 0.24147025 RMS(Int)= 0.76088429 Iteration 2 RMS(Cart)= 0.15929278 RMS(Int)= 0.67706648 Iteration 3 RMS(Cart)= 0.15845626 RMS(Int)= 0.59410975 Iteration 4 RMS(Cart)= 0.15896311 RMS(Int)= 0.51168872 Iteration 5 RMS(Cart)= 0.15809937 RMS(Int)= 0.42991441 Iteration 6 RMS(Cart)= 0.15587852 RMS(Int)= 0.34922684 Iteration 7 RMS(Cart)= 0.15253663 RMS(Int)= 0.27058548 Iteration 8 RMS(Cart)= 0.14826770 RMS(Int)= 0.19643865 Iteration 9 RMS(Cart)= 0.12185048 RMS(Int)= 0.13284227 Iteration 10 RMS(Cart)= 0.10570062 RMS(Int)= 0.07348282 Iteration 11 RMS(Cart)= 0.10612879 RMS(Int)= 0.01541160 Iteration 12 RMS(Cart)= 0.02666024 RMS(Int)= 0.00105864 Iteration 13 RMS(Cart)= 0.00061950 RMS(Int)= 0.00096692 Iteration 14 RMS(Cart)= 0.00000029 RMS(Int)= 0.00096692 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05125 -0.00054 -0.00108 -0.00115 -0.00223 2.04901 R2 2.05299 -0.00002 0.00146 0.00849 0.00995 2.06294 R3 2.86848 0.00043 -0.01586 -0.04873 -0.06459 2.80389 R4 2.91198 0.00330 -0.00991 -0.01606 -0.02597 2.88600 R5 2.03661 -0.00066 0.00507 0.01386 0.01893 2.05554 R6 2.48956 -0.00241 0.01154 0.01091 0.02245 2.51201 R7 2.05602 -0.00016 0.00163 0.00762 0.00925 2.06527 R8 2.05044 -0.00046 0.00001 0.00211 0.00212 2.05256 R9 2.85213 0.00046 -0.02943 -0.07751 -0.10694 2.74519 R10 2.03653 -0.00090 0.00619 0.01537 0.02157 2.05810 R11 2.48984 -0.00256 0.01117 0.00938 0.02054 2.51038 R12 2.03232 -0.00051 0.00168 0.00428 0.00595 2.03828 R13 2.02876 -0.00005 0.00145 0.00327 0.00473 2.03348 R14 2.02859 -0.00003 0.00152 0.00350 0.00502 2.03360 R15 2.03297 -0.00053 0.00147 0.00347 0.00494 2.03791 A1 1.86796 0.00052 -0.02108 -0.03829 -0.05978 1.80817 A2 1.91758 -0.00022 0.00455 0.00896 0.01312 1.93069 A3 1.90322 -0.00078 0.00497 0.00984 0.01471 1.91793 A4 1.91249 -0.00145 0.02653 0.05649 0.08330 1.99578 A5 1.89836 0.00043 0.00392 0.00770 0.01270 1.91106 A6 1.96177 0.00147 -0.01920 -0.04477 -0.06346 1.89831 A7 2.01935 0.00069 -0.01944 -0.05440 -0.07479 1.94456 A8 2.18011 -0.00039 0.02111 0.05562 0.07571 2.25582 A9 2.08338 -0.00030 -0.00243 -0.00172 -0.00527 2.07811 A10 1.90115 -0.00050 0.00376 0.00218 0.00241 1.90356 A11 1.90825 0.00084 0.01233 0.03264 0.04651 1.95477 A12 1.95364 0.00004 -0.02274 -0.07070 -0.09439 1.85924 A13 1.86788 0.00022 -0.01837 -0.03628 -0.05377 1.81411 A14 1.91010 0.00036 -0.00916 -0.01758 -0.02912 1.88097 A15 1.92074 -0.00096 0.03412 0.09038 0.12597 2.04671 A16 2.01439 0.00077 -0.02666 -0.06921 -0.09683 1.91757 A17 2.18114 -0.00066 0.02212 0.05560 0.07667 2.25781 A18 2.08762 -0.00011 0.00455 0.01327 0.01660 2.10422 A19 2.13447 -0.00095 0.01387 0.03056 0.04441 2.17888 A20 2.12875 -0.00041 0.01020 0.02264 0.03281 2.16156 A21 2.01994 0.00137 -0.02413 -0.05314 -0.07729 1.94264 A22 2.12849 -0.00044 0.00906 0.01880 0.02774 2.15623 A23 2.13494 -0.00090 0.01599 0.03680 0.05268 2.18762 A24 2.01975 0.00134 -0.02502 -0.05559 -0.08073 1.93902 D1 -2.41965 -0.00079 -0.44459 -1.83710 -2.28099 1.58255 D2 0.75066 -0.00101 -0.38614 -1.81638 -2.20290 -1.45224 D3 1.81591 -0.00044 -0.43726 -1.82922 -2.26654 -0.45063 D4 -1.29696 -0.00066 -0.37881 -1.80849 -2.18845 2.79777 D5 -0.29699 -0.00094 -0.44807 -1.84856 -2.29564 -2.59263 D6 2.87331 -0.00117 -0.38961 -1.82784 -2.21755 0.65576 D7 3.03823 -0.00006 -0.10737 -0.02823 -0.13507 2.90316 D8 -1.20932 0.00040 -0.12036 -0.05222 -0.17246 -1.38178 D9 0.92361 -0.00020 -0.08360 0.03791 -0.04619 0.87742 D10 -1.21358 0.00037 -0.12760 -0.06421 -0.19137 -1.40494 D11 0.82206 0.00083 -0.14059 -0.08820 -0.22876 0.59331 D12 2.95499 0.00023 -0.10384 0.00193 -0.10249 2.85250 D13 0.90741 -0.00021 -0.10384 -0.01672 -0.12009 0.78732 D14 2.94305 0.00025 -0.11683 -0.04071 -0.15748 2.78556 D15 -1.20721 -0.00035 -0.08008 0.04942 -0.03122 -1.23842 D16 3.11368 0.00009 -0.03131 -0.03836 -0.07041 3.04328 D17 -0.02723 -0.00011 -0.04169 -0.05759 -0.10001 -0.12725 D18 0.00178 -0.00016 0.02914 -0.01619 0.01369 0.01547 D19 -3.13914 -0.00036 0.01877 -0.03542 -0.01592 3.12813 D20 0.86948 0.00003 0.42595 1.20098 1.62965 2.49913 D21 -2.26310 0.00001 0.46683 1.24529 1.71285 -0.55025 D22 -1.23996 0.00039 0.44255 1.25627 1.69826 0.45830 D23 1.91065 0.00036 0.48343 1.30058 1.78146 -2.59107 D24 2.99526 0.00047 0.45021 1.25783 1.70887 -1.57906 D25 -0.13732 0.00044 0.49109 1.30214 1.79207 1.65475 D26 0.00870 -0.00041 -0.02116 -0.06850 -0.09098 -0.08228 D27 -3.14075 -0.00005 -0.04108 -0.05727 -0.09968 3.04275 D28 -3.12353 -0.00044 0.02116 -0.02208 0.00040 -3.12312 D29 0.01020 -0.00009 0.00124 -0.01086 -0.00830 0.00191 Item Value Threshold Converged? Maximum Force 0.003301 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 4.344292 0.001800 NO RMS Displacement 1.351954 0.001200 NO Predicted change in Energy=-6.430625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736952 0.133547 -0.368787 2 1 0 -2.544272 1.045343 0.185461 3 1 0 -3.796846 0.205102 -0.620248 4 6 0 -2.379615 -1.056398 0.442304 5 1 0 -3.228147 -1.410102 1.023748 6 6 0 -1.908501 0.120458 -1.651699 7 1 0 -1.919375 -0.887738 -2.073412 8 1 0 -2.353333 0.734292 -2.429579 9 6 0 -0.541813 0.424275 -1.264178 10 1 0 0.152515 -0.155093 -1.871122 11 6 0 -0.097276 1.186433 -0.271078 12 1 0 -0.722782 1.774322 0.382011 13 1 0 0.941720 1.282279 -0.007959 14 6 0 -1.193142 -1.629882 0.616762 15 1 0 -1.020860 -2.444311 1.298739 16 1 0 -0.290250 -1.368693 0.088039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084292 0.000000 3 H 1.091663 1.710004 0.000000 4 C 1.483754 2.123769 2.174613 0.000000 5 H 2.136184 2.683211 2.373821 1.087746 0.000000 6 C 1.527208 2.152852 2.153347 2.447812 3.352923 7 H 2.148767 3.038059 2.613596 2.563024 3.402668 8 H 2.180578 2.640387 2.374331 3.384519 4.158027 9 C 2.388490 2.548925 3.325346 2.912386 3.976926 10 H 3.269455 3.597671 4.158350 3.546261 4.624305 11 C 2.843590 2.493215 3.843403 3.278456 4.268598 12 H 2.704205 1.971768 3.594002 3.280504 4.102346 13 H 3.870712 3.499384 4.897879 4.086981 5.069629 14 C 2.542506 3.027937 3.417109 1.329299 2.086908 15 H 3.517239 3.967097 4.290454 2.122734 2.453024 16 H 2.907192 3.304190 3.908288 2.142073 3.083587 6 7 8 9 10 6 C 0.000000 7 H 1.092895 0.000000 8 H 1.086170 1.716437 0.000000 9 C 1.452692 2.067345 2.176207 0.000000 10 H 2.090900 2.206902 2.717012 1.089100 0.000000 11 C 2.514548 3.297065 3.154893 1.328437 2.102909 12 H 2.877008 3.814119 3.412536 2.136661 3.092798 13 H 3.489337 4.142576 4.125762 2.124883 2.481987 14 C 2.953192 2.883614 4.026854 2.860372 3.189884 15 H 4.008869 3.821210 5.077337 3.876444 4.082321 16 H 2.804103 2.749042 3.875210 2.259759 2.346737 11 12 13 14 15 11 C 0.000000 12 H 1.078609 0.000000 13 H 1.076073 1.778975 0.000000 14 C 3.149733 3.444555 3.664506 0.000000 15 H 4.061975 4.327368 4.409837 1.076136 0.000000 16 H 2.587446 3.186228 2.924829 1.078417 1.776665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542489 1.044933 0.525013 2 1 0 -0.062290 0.841045 1.475554 3 1 0 -0.971156 2.039513 0.662072 4 6 0 -1.535125 -0.010155 0.204093 5 1 0 -2.521888 0.243882 0.584824 6 6 0 0.503759 1.089622 -0.586622 7 1 0 -0.002011 1.050710 -1.554662 8 1 0 1.035508 2.036506 -0.607077 9 6 0 1.299997 -0.118102 -0.453495 10 1 0 1.569838 -0.494093 -1.439373 11 6 0 1.616079 -0.802579 0.640272 12 1 0 1.369397 -0.503863 1.646907 13 1 0 2.142897 -1.740804 0.628857 14 6 0 -1.345567 -1.201164 -0.355016 15 1 0 -2.123898 -1.935669 -0.468023 16 1 0 -0.416325 -1.552559 -0.774556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9921888 3.1776102 2.4899904 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 230.4468428566 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) = -231.657578032 A.U. after 14 cycles Convg = 0.3399D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016004811 0.010923128 -0.022541082 2 1 0.000542349 -0.002131573 0.000537990 3 1 0.002295556 -0.012130964 0.005154049 4 6 -0.005798958 -0.017233245 0.036193050 5 1 0.010006292 -0.003602045 0.000563023 6 6 -0.033704793 -0.008066145 -0.003082324 7 1 -0.003231044 0.003862918 0.004658975 8 1 0.007768135 0.009791058 0.002479454 9 6 0.057681199 0.016310277 -0.008292759 10 1 0.007437165 0.012172981 0.008834973 11 6 -0.001476673 0.005084945 -0.010205390 12 1 -0.002406608 -0.005174111 -0.005180478 13 1 0.000934159 -0.004382410 -0.008435585 14 6 -0.001226377 -0.006442338 -0.006346045 15 1 -0.011355603 -0.000923154 0.000822377 16 1 -0.011459987 0.001940679 0.004839772 ------------------------------------------------------------------- Cartesian Forces: Max 0.057681199 RMS 0.013570977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.072454565 RMS 0.019005186 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 3.13D-02 DEPred=-6.43D-03 R=-4.86D+00 Trust test=-4.86D+00 RLast= 6.95D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00313 0.00564 0.01370 0.01615 Eigenvalues --- 0.02684 0.02688 0.02719 0.02780 0.04138 Eigenvalues --- 0.04438 0.05438 0.06064 0.08493 0.08842 Eigenvalues --- 0.12355 0.13243 0.15966 0.15983 0.16000 Eigenvalues --- 0.16033 0.16176 0.16514 0.20830 0.22024 Eigenvalues --- 0.22272 0.26239 0.28631 0.30275 0.36753 Eigenvalues --- 0.37124 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37260 0.37565 0.53891 Eigenvalues --- 0.54575 0.97309 RFO step: Lambda=-5.38732206D-04 EMin= 1.49326868D-04 Quartic linear search produced a step of -0.92549. Iteration 1 RMS(Cart)= 0.18252295 RMS(Int)= 0.63458784 Iteration 2 RMS(Cart)= 0.14371188 RMS(Int)= 0.55078993 Iteration 3 RMS(Cart)= 0.14590371 RMS(Int)= 0.46775667 Iteration 4 RMS(Cart)= 0.14945980 RMS(Int)= 0.38517863 Iteration 5 RMS(Cart)= 0.15217643 RMS(Int)= 0.30337689 Iteration 6 RMS(Cart)= 0.15414980 RMS(Int)= 0.22323272 Iteration 7 RMS(Cart)= 0.15534368 RMS(Int)= 0.14748439 Iteration 8 RMS(Cart)= 0.12589929 RMS(Int)= 0.08413609 Iteration 9 RMS(Cart)= 0.10445710 RMS(Int)= 0.02498730 Iteration 10 RMS(Cart)= 0.04286097 RMS(Int)= 0.00099184 Iteration 11 RMS(Cart)= 0.00138868 RMS(Int)= 0.00007695 Iteration 12 RMS(Cart)= 0.00000096 RMS(Int)= 0.00007695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04901 -0.00142 0.00207 -0.00218 -0.00011 2.04890 R2 2.06294 -0.00421 -0.00921 -0.00066 -0.00987 2.05308 R3 2.80389 0.03600 0.05978 -0.00080 0.05898 2.86287 R4 2.88600 0.03380 0.02404 0.00488 0.02892 2.91492 R5 2.05554 -0.00633 -0.01752 0.00021 -0.01731 2.03823 R6 2.51201 -0.01921 -0.02078 0.00275 -0.01803 2.49399 R7 2.06527 -0.00533 -0.00856 -0.00110 -0.00966 2.05561 R8 2.05256 0.00058 -0.00196 -0.00145 -0.00342 2.04915 R9 2.74519 0.05730 0.09897 -0.00230 0.09667 2.84186 R10 2.05810 -0.00666 -0.01996 0.00022 -0.01974 2.03836 R11 2.51038 -0.02136 -0.01901 0.00231 -0.01670 2.49368 R12 2.03828 -0.00456 -0.00551 -0.00069 -0.00620 2.03208 R13 2.03348 -0.00155 -0.00437 0.00003 -0.00434 2.02914 R14 2.03360 -0.00060 -0.00464 0.00016 -0.00449 2.02912 R15 2.03791 -0.01150 -0.00458 -0.00139 -0.00597 2.03195 A1 1.80817 0.01117 0.05533 -0.00220 0.05314 1.86131 A2 1.93069 -0.01063 -0.01214 0.00238 -0.00983 1.92086 A3 1.91793 -0.01874 -0.01362 0.00091 -0.01280 1.90513 A4 1.99578 -0.03522 -0.07709 -0.00408 -0.08118 1.91461 A5 1.91106 -0.01371 -0.01175 0.00118 -0.01057 1.90049 A6 1.89831 0.06294 0.05873 0.00178 0.06046 1.95876 A7 1.94456 -0.00378 0.06922 -0.00274 0.06645 2.01100 A8 2.25582 0.02549 -0.07007 0.00704 -0.06306 2.19275 A9 2.07811 -0.02128 0.00488 -0.00392 0.00093 2.07904 A10 1.90356 -0.02216 -0.00223 -0.00112 -0.00305 1.90050 A11 1.95477 -0.01979 -0.04305 0.00358 -0.03962 1.91514 A12 1.85924 0.07245 0.08736 -0.00225 0.08523 1.94447 A13 1.81411 0.01331 0.04976 -0.00202 0.04766 1.86177 A14 1.88097 -0.00739 0.02695 0.00105 0.02830 1.90928 A15 2.04671 -0.04001 -0.11658 0.00062 -0.11612 1.93059 A16 1.91757 0.01475 0.08961 -0.00204 0.08747 2.00503 A17 2.25781 0.00156 -0.07096 0.00344 -0.06762 2.19019 A18 2.10422 -0.01582 -0.01536 -0.00082 -0.01628 2.08794 A19 2.17888 -0.00210 -0.04110 0.00029 -0.04082 2.13805 A20 2.16156 -0.00830 -0.03037 -0.00057 -0.03095 2.13062 A21 1.94264 0.01042 0.07153 0.00035 0.07187 2.01451 A22 2.15623 -0.01198 -0.02568 -0.00187 -0.02750 2.12873 A23 2.18762 0.00126 -0.04876 0.00182 -0.04689 2.14073 A24 1.93902 0.01071 0.07471 -0.00007 0.07468 2.01371 D1 1.58255 -0.00910 2.11103 -0.19343 1.91757 -2.78306 D2 -1.45224 -0.01235 2.03876 -0.19730 1.84142 0.38918 D3 -0.45063 0.00679 2.09766 -0.18965 1.90802 1.45739 D4 2.79777 0.00354 2.02539 -0.19351 1.83186 -1.65355 D5 -2.59263 0.00147 2.12458 -0.18969 1.93494 -0.65769 D6 0.65576 -0.00177 2.05232 -0.19356 1.85878 2.51455 D7 2.90316 0.01034 0.12501 -0.02929 0.09565 2.99881 D8 -1.38178 0.00206 0.15961 -0.03040 0.12921 -1.25257 D9 0.87742 -0.00834 0.04275 -0.02876 0.01408 0.89150 D10 -1.40494 0.00608 0.17711 -0.03078 0.14625 -1.25869 D11 0.59331 -0.00220 0.21171 -0.03189 0.17981 0.77312 D12 2.85250 -0.01260 0.09485 -0.03025 0.06468 2.91718 D13 0.78732 -0.00464 0.11114 -0.03390 0.07717 0.86449 D14 2.78556 -0.01291 0.14575 -0.03501 0.11073 2.89629 D15 -1.23842 -0.02332 0.02889 -0.03337 -0.00440 -1.24283 D16 3.04328 0.00445 0.06516 0.00121 0.06636 3.10964 D17 -0.12725 0.00404 0.09256 -0.00423 0.08831 -0.03893 D18 0.01547 -0.00019 -0.01267 -0.00304 -0.01569 -0.00022 D19 3.12813 -0.00060 0.01473 -0.00848 0.00627 3.13440 D20 2.49913 0.00139 -1.50822 0.08816 -1.42018 1.07895 D21 -0.55025 -0.00406 -1.58522 0.08082 -1.50453 -2.05478 D22 0.45830 -0.00619 -1.57172 0.09009 -1.48152 -1.02322 D23 -2.59107 -0.01163 -1.64872 0.08275 -1.56587 2.12624 D24 -1.57906 0.00692 -1.58154 0.09152 -1.48999 -3.06905 D25 1.65475 0.00148 -1.65854 0.08419 -1.57434 0.08041 D26 -0.08228 0.00456 0.08420 -0.00623 0.07796 -0.00431 D27 3.04275 0.00537 0.09225 -0.00058 0.09166 3.13441 D28 -3.12312 -0.00287 -0.00037 -0.01422 -0.01458 -3.13770 D29 0.00191 -0.00207 0.00768 -0.00858 -0.00089 0.00102 Item Value Threshold Converged? Maximum Force 0.072455 0.000450 NO RMS Force 0.019005 0.000300 NO Maximum Displacement 4.125266 0.001800 NO RMS Displacement 1.192387 0.001200 NO Predicted change in Energy=-2.131343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507901 -0.088465 -0.022961 2 1 0 -2.123668 0.506163 0.798222 3 1 0 -3.586525 0.041640 -0.023378 4 6 0 -2.169875 -1.549661 0.190951 5 1 0 -2.191972 -2.161313 -0.697161 6 6 0 -1.938954 0.453872 -1.350179 7 1 0 -2.207309 -0.228751 -2.153472 8 1 0 -2.400790 1.406632 -1.584272 9 6 0 -0.442579 0.591245 -1.290602 10 1 0 0.091912 -0.332024 -1.131261 11 6 0 0.228191 1.721657 -1.407115 12 1 0 -0.257498 2.668266 -1.563223 13 1 0 1.299821 1.757354 -1.349447 14 6 0 -1.893113 -2.112891 1.351959 15 1 0 -1.689043 -3.163409 1.439904 16 1 0 -1.849626 -1.556481 2.271035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084232 0.000000 3 H 1.086443 1.740907 0.000000 4 C 1.514963 2.144137 2.141279 0.000000 5 H 2.202511 3.058801 2.692910 1.078587 0.000000 6 C 1.542511 2.156961 2.155187 2.538218 2.707332 7 H 2.156180 3.042957 2.551989 2.691194 2.419891 8 H 2.164367 2.562015 2.388632 3.456068 3.682499 9 C 2.516838 2.682626 3.433995 3.124424 3.314984 10 H 2.836667 3.055202 3.859784 2.889042 2.958187 11 C 3.560706 3.445603 4.391953 4.359594 4.630192 12 H 3.877666 3.705901 4.511398 4.952295 5.274191 13 H 4.434564 4.230631 5.345887 5.034676 5.289049 14 C 2.523226 2.686862 3.066138 1.319760 2.071366 15 H 3.502253 3.750522 4.001745 2.096489 2.413334 16 H 2.801930 2.549270 3.291677 2.104604 3.048477 6 7 8 9 10 6 C 0.000000 7 H 1.087781 0.000000 8 H 1.084363 1.742383 0.000000 9 C 1.503847 2.128664 2.141422 0.000000 10 H 2.188601 2.518333 3.072736 1.078655 0.000000 11 C 2.511381 3.208240 2.653708 1.319599 2.076601 12 H 2.788588 3.541591 2.487140 2.102997 3.051298 13 H 3.491235 4.109869 3.724603 2.097434 2.423251 14 C 3.727188 3.992086 4.611533 4.049633 3.643926 15 H 4.575122 4.668315 5.526074 4.806948 4.218937 16 H 4.142788 4.633257 4.893589 4.390645 4.104203 11 12 13 14 15 11 C 0.000000 12 H 1.075329 0.000000 13 H 1.073774 1.816784 0.000000 14 C 5.178435 5.833780 5.698352 0.000000 15 H 5.970358 6.713905 6.397475 1.073762 0.000000 16 H 5.347177 5.923251 5.831673 1.075260 1.816255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614416 0.813214 -0.462158 2 1 0 0.458483 0.334669 -1.422490 3 1 0 0.982688 1.814114 -0.669358 4 6 0 1.645433 0.045528 0.339575 5 1 0 1.622353 0.219019 1.403867 6 6 0 -0.736255 0.920714 0.275047 7 1 0 -0.556546 1.265685 1.290905 8 1 0 -1.355685 1.671237 -0.203351 9 6 0 -1.446350 -0.404296 0.315907 10 1 0 -0.919659 -1.185421 0.841204 11 6 0 -2.617847 -0.662900 -0.233694 12 1 0 -3.180702 0.079569 -0.770599 13 1 0 -3.072801 -1.633826 -0.176175 14 6 0 2.559029 -0.765831 -0.159228 15 1 0 3.281641 -1.259405 0.463012 16 1 0 2.629673 -0.984207 -1.209707 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9931771 1.7421623 1.5751551 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 216.1973408921 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) = -231.690698088 A.U. after 13 cycles Convg = 0.5873D-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 0.000051354 -0.000247812 0.004930544 2 1 0.000192128 -0.000258420 0.000253423 3 1 -0.000948139 -0.002743476 -0.001731018 4 6 -0.001062143 -0.002690668 0.003373403 5 1 -0.001029805 0.000270769 0.000837878 6 6 -0.001613066 0.002238306 -0.003725974 7 1 -0.000183090 -0.000337087 0.000472352 8 1 0.001599239 0.001139410 0.001200182 9 6 0.006357246 0.001532609 -0.001584144 10 1 -0.000075967 0.001941005 0.000333902 11 6 -0.002080989 -0.001977606 0.000579665 12 1 -0.001479834 -0.001149132 -0.000268318 13 1 -0.000156244 -0.001435033 0.000368793 14 6 0.001257758 0.002262732 -0.002273841 15 1 -0.000206222 -0.000022026 -0.001442375 16 1 -0.000622225 0.001476427 -0.001324471 ------------------------------------------------------------------- Cartesian Forces: Max 0.006357246 RMS 0.001862813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005930673 RMS 0.001500947 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -1.85D-03 DEPred=-2.13D-02 R= 8.66D-02 Trust test= 8.66D-02 RLast= 1.03D+00 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00369 0.00510 0.01336 0.01571 Eigenvalues --- 0.02619 0.02687 0.02705 0.02771 0.03985 Eigenvalues --- 0.04496 0.05353 0.05699 0.09128 0.09332 Eigenvalues --- 0.12707 0.12964 0.15179 0.15996 0.16000 Eigenvalues --- 0.16033 0.16210 0.16292 0.21721 0.21905 Eigenvalues --- 0.22127 0.26112 0.28316 0.29898 0.36625 Eigenvalues --- 0.37137 0.37183 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37307 0.37584 0.53891 Eigenvalues --- 0.56261 0.92394 RFO step: Lambda=-1.39316178D-03 EMin= 3.45704179D-04 Quartic linear search produced a step of 0.46657. Iteration 1 RMS(Cart)= 0.12595339 RMS(Int)= 0.04058050 Iteration 2 RMS(Cart)= 0.07159106 RMS(Int)= 0.00272331 Iteration 3 RMS(Cart)= 0.00372510 RMS(Int)= 0.00003120 Iteration 4 RMS(Cart)= 0.00000620 RMS(Int)= 0.00003072 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04890 0.00012 -0.00110 -0.00227 -0.00337 2.04553 R2 2.05308 0.00061 0.00004 0.00052 0.00056 2.05364 R3 2.86287 -0.00174 -0.00262 -0.00749 -0.01011 2.85275 R4 2.91492 0.00382 0.00138 0.01556 0.01693 2.93186 R5 2.03823 -0.00082 0.00076 -0.00155 -0.00079 2.03744 R6 2.49399 -0.00593 0.00206 -0.00423 -0.00217 2.49181 R7 2.05561 -0.00009 -0.00019 -0.00138 -0.00157 2.05403 R8 2.04915 0.00006 -0.00060 -0.00169 -0.00230 2.04685 R9 2.84186 0.00243 -0.00479 0.00082 -0.00397 2.83789 R10 2.03836 -0.00165 0.00085 -0.00331 -0.00246 2.03590 R11 2.49368 -0.00586 0.00179 -0.00451 -0.00272 2.49096 R12 2.03208 -0.00030 -0.00011 -0.00135 -0.00146 2.03061 R13 2.02914 -0.00018 0.00018 -0.00014 0.00003 2.02917 R14 2.02912 -0.00014 0.00025 0.00007 0.00032 2.02944 R15 2.03195 -0.00039 -0.00048 -0.00203 -0.00250 2.02944 A1 1.86131 0.00107 -0.00310 0.00907 0.00595 1.86726 A2 1.92086 -0.00036 0.00153 -0.00082 0.00072 1.92158 A3 1.90513 -0.00062 0.00089 -0.00072 0.00016 1.90528 A4 1.91461 -0.00159 0.00099 -0.01319 -0.01219 1.90242 A5 1.90049 0.00044 0.00099 0.00727 0.00824 1.90873 A6 1.95876 0.00107 -0.00140 -0.00097 -0.00237 1.95640 A7 2.01100 0.00113 -0.00389 0.00114 -0.00275 2.00825 A8 2.19275 -0.00230 0.00590 -0.00174 0.00416 2.19691 A9 2.07904 0.00118 -0.00203 0.00073 -0.00130 2.07774 A10 1.90050 -0.00078 -0.00030 -0.00258 -0.00292 1.89759 A11 1.91514 0.00016 0.00321 0.00722 0.01044 1.92558 A12 1.94447 0.00094 -0.00428 -0.00396 -0.00825 1.93622 A13 1.86177 0.00083 -0.00285 0.00562 0.00277 1.86454 A14 1.90928 0.00002 -0.00038 0.00046 0.00004 1.90931 A15 1.93059 -0.00119 0.00460 -0.00632 -0.00169 1.92890 A16 2.00503 0.00216 -0.00437 0.00489 0.00039 2.00542 A17 2.19019 -0.00251 0.00422 -0.00493 -0.00084 2.18935 A18 2.08794 0.00035 0.00015 -0.00017 -0.00015 2.08779 A19 2.13805 -0.00150 0.00167 -0.00682 -0.00515 2.13290 A20 2.13062 -0.00074 0.00087 -0.00296 -0.00210 2.12852 A21 2.01451 0.00224 -0.00253 0.00979 0.00725 2.02176 A22 2.12873 -0.00058 0.00011 -0.00309 -0.00299 2.12574 A23 2.14073 -0.00178 0.00270 -0.00691 -0.00422 2.13651 A24 2.01371 0.00236 -0.00282 0.00998 0.00714 2.02085 D1 -2.78306 -0.00059 -0.16956 -0.16119 -0.33075 -3.11381 D2 0.38918 -0.00093 -0.16866 -0.16634 -0.33500 0.05418 D3 1.45739 -0.00074 -0.16728 -0.16393 -0.33119 1.12620 D4 -1.65355 -0.00108 -0.16637 -0.16908 -0.33544 -1.98900 D5 -0.65769 -0.00090 -0.16829 -0.16335 -0.33166 -0.98935 D6 2.51455 -0.00124 -0.16739 -0.16851 -0.33591 2.17864 D7 2.99881 -0.00028 -0.01839 0.04356 0.02517 3.02398 D8 -1.25257 0.00037 -0.02018 0.05288 0.03270 -1.21987 D9 0.89150 -0.00039 -0.01498 0.04719 0.03217 0.92367 D10 -1.25869 0.00090 -0.02105 0.05802 0.03699 -1.22169 D11 0.77312 0.00155 -0.02284 0.06734 0.04452 0.81764 D12 2.91718 0.00079 -0.01764 0.06164 0.04400 2.96118 D13 0.86449 -0.00010 -0.02003 0.04575 0.02573 0.89022 D14 2.89629 0.00054 -0.02182 0.05507 0.03326 2.92955 D15 -1.24283 -0.00022 -0.01662 0.04938 0.03273 -1.21010 D16 3.10964 0.00019 -0.00189 0.00428 0.00239 3.11203 D17 -0.03893 0.00030 -0.00546 0.00031 -0.00515 -0.04408 D18 -0.00022 -0.00016 -0.00093 -0.00106 -0.00199 -0.00221 D19 3.13440 -0.00005 -0.00450 -0.00503 -0.00954 3.12486 D20 1.07895 -0.00052 0.09773 -0.04509 0.05264 1.13159 D21 -2.05478 -0.00015 0.09719 -0.01385 0.08335 -1.97144 D22 -1.02322 -0.00017 0.10112 -0.03964 0.06148 -0.96174 D23 2.12624 0.00021 0.10059 -0.00840 0.09218 2.21841 D24 -3.06905 -0.00050 0.10212 -0.04305 0.05908 -3.00997 D25 0.08041 -0.00012 0.10158 -0.01181 0.08978 0.17019 D26 -0.00431 -0.00048 -0.00607 -0.03088 -0.03695 -0.04127 D27 3.13441 -0.00035 -0.00374 -0.02988 -0.03361 3.10080 D28 -3.13770 -0.00010 -0.00662 0.00170 -0.00492 3.14056 D29 0.00102 0.00004 -0.00428 0.00271 -0.00158 -0.00056 Item Value Threshold Converged? Maximum Force 0.005931 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.848400 0.001800 NO RMS Displacement 0.191347 0.001200 NO Predicted change in Energy=-1.660969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599046 -0.080869 -0.079855 2 1 0 -2.264551 0.533383 0.746282 3 1 0 -3.678555 0.028729 -0.140239 4 6 0 -2.266044 -1.529670 0.182842 5 1 0 -2.541324 -2.211789 -0.605434 6 6 0 -1.955191 0.437049 -1.392973 7 1 0 -2.198288 -0.253198 -2.196664 8 1 0 -2.376684 1.396839 -1.665657 9 6 0 -0.463075 0.537257 -1.255885 10 1 0 0.043327 -0.402605 -1.111288 11 6 0 0.231186 1.657767 -1.258431 12 1 0 -0.230950 2.617507 -1.399842 13 1 0 1.295895 1.666955 -1.119363 14 6 0 -1.709618 -2.008283 1.278312 15 1 0 -1.525339 -3.058429 1.407013 16 1 0 -1.400672 -1.376811 2.090182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082448 0.000000 3 H 1.086738 1.743561 0.000000 4 C 1.509611 2.138610 2.127951 0.000000 5 H 2.195538 3.072411 2.555312 1.078167 0.000000 6 C 1.551473 2.163654 2.169344 2.539253 2.824909 7 H 2.161293 3.046972 2.549423 2.701115 2.546716 8 H 2.178953 2.564290 2.427652 3.463184 3.764754 9 C 2.515452 2.693327 3.441306 3.097228 3.507058 10 H 2.854733 3.106918 3.870580 2.877194 3.195223 11 C 3.524501 3.392908 4.380662 4.298044 4.804860 12 H 3.825111 3.617314 4.491588 4.883193 5.412117 13 H 4.393862 4.176409 5.328004 4.959996 5.480239 14 C 2.520045 2.655386 3.168347 1.318611 2.069215 15 H 3.497068 3.726139 4.069505 2.093882 2.408104 16 H 2.797253 2.490220 3.484117 2.100043 3.043784 6 7 8 9 10 6 C 0.000000 7 H 1.086948 0.000000 8 H 1.083148 1.742531 0.000000 9 C 1.501748 2.126229 2.137451 0.000000 10 H 2.185964 2.495035 3.066231 1.077353 0.000000 11 C 2.507688 3.230235 2.652340 1.318161 2.074144 12 H 2.779830 3.570195 2.482915 2.098106 3.046238 13 H 3.486702 4.129998 3.722800 2.094954 2.419105 14 C 3.629838 3.923593 4.550471 3.802078 3.370639 15 H 4.499229 4.616131 5.478640 4.598737 3.981953 16 H 3.966100 4.502860 4.769912 3.967230 3.644670 11 12 13 14 15 11 C 0.000000 12 H 1.074554 0.000000 13 H 1.073792 1.820294 0.000000 14 C 4.862274 5.545891 5.318771 0.000000 15 H 5.694951 6.462981 6.055674 1.073931 0.000000 16 H 4.804668 5.431675 5.180460 1.073935 1.819368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620208 0.871623 0.507008 2 1 0 -0.450573 0.375591 1.454040 3 1 0 -0.982952 1.870906 0.732508 4 6 0 -1.672994 0.133444 -0.283977 5 1 0 -1.886017 0.545910 -1.257085 6 6 0 0.723176 0.973511 -0.262411 7 1 0 0.526320 1.362238 -1.258200 8 1 0 1.383444 1.680219 0.225256 9 6 0 1.381456 -0.371708 -0.373314 10 1 0 0.839496 -1.094997 -0.959677 11 6 0 2.510051 -0.720920 0.211385 12 1 0 3.084400 -0.033251 0.804598 13 1 0 2.912675 -1.712462 0.123253 14 6 0 -2.347238 -0.923383 0.124981 15 1 0 -3.103452 -1.382534 -0.483829 16 1 0 -2.168803 -1.387020 1.077104 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0479439 1.9030896 1.6573921 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 217.4529937144 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) = -231.692065574 A.U. after 13 cycles Convg = 0.4967D-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 0.000296504 0.000913117 0.002578363 2 1 0.000991695 0.000677123 0.000625963 3 1 -0.000266628 -0.000980248 -0.002170952 4 6 -0.001123769 -0.003329970 0.001830556 5 1 -0.000399568 0.000439391 0.000188171 6 6 -0.002440671 -0.001061190 -0.003031397 7 1 -0.000622783 -0.000501656 0.000093008 8 1 0.000002858 0.001513748 0.002161763 9 6 0.006482947 0.000175894 0.001515330 10 1 0.000047548 0.001424700 0.000456631 11 6 -0.001581941 -0.001264828 -0.000650526 12 1 -0.001009044 -0.000058437 0.000263536 13 1 -0.000192053 -0.000882172 -0.000572379 14 6 0.001167036 0.001502321 -0.002479740 15 1 -0.000046502 0.000167883 -0.000898899 16 1 -0.001305627 0.001264325 0.000090570 ------------------------------------------------------------------- Cartesian Forces: Max 0.006482947 RMS 0.001596857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003874892 RMS 0.001188932 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.37D-03 DEPred=-1.66D-03 R= 8.23D-01 SS= 1.41D+00 RLast= 8.45D-01 DXNew= 6.0000D-01 2.5364D+00 Trust test= 8.23D-01 RLast= 8.45D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00350 0.00372 0.01275 0.01601 Eigenvalues --- 0.02633 0.02693 0.02769 0.02828 0.04021 Eigenvalues --- 0.04520 0.05067 0.05389 0.09066 0.09557 Eigenvalues --- 0.12265 0.12680 0.14038 0.15999 0.16002 Eigenvalues --- 0.16026 0.16113 0.16214 0.20692 0.22025 Eigenvalues --- 0.22212 0.26022 0.27965 0.29789 0.36707 Eigenvalues --- 0.37129 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37239 0.37243 0.37318 0.37393 0.51364 Eigenvalues --- 0.53941 0.87516 RFO step: Lambda=-7.94602262D-04 EMin= 1.43761368D-03 Quartic linear search produced a step of 0.17432. Iteration 1 RMS(Cart)= 0.05225778 RMS(Int)= 0.00084029 Iteration 2 RMS(Cart)= 0.00123669 RMS(Int)= 0.00003806 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00003805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04553 0.00117 -0.00059 0.00116 0.00057 2.04610 R2 2.05364 0.00029 0.00010 -0.00027 -0.00018 2.05346 R3 2.85275 -0.00064 -0.00176 -0.00222 -0.00398 2.84877 R4 2.93186 -0.00013 0.00295 0.00695 0.00990 2.94176 R5 2.03744 -0.00031 -0.00014 -0.00227 -0.00241 2.03503 R6 2.49181 -0.00387 -0.00038 -0.00591 -0.00629 2.48552 R7 2.05403 0.00039 -0.00027 0.00009 -0.00018 2.05385 R8 2.04685 0.00080 -0.00040 0.00023 -0.00017 2.04668 R9 2.83789 0.00378 -0.00069 0.01046 0.00977 2.84767 R10 2.03590 -0.00116 -0.00043 -0.00504 -0.00547 2.03044 R11 2.49096 -0.00334 -0.00047 -0.00498 -0.00546 2.48551 R12 2.03061 0.00035 -0.00026 -0.00016 -0.00041 2.03020 R13 2.02917 -0.00027 0.00001 -0.00066 -0.00065 2.02852 R14 2.02944 -0.00028 0.00006 -0.00068 -0.00063 2.02881 R15 2.02944 0.00044 -0.00044 0.00037 -0.00007 2.02938 A1 1.86726 0.00093 0.00104 0.01728 0.01833 1.88559 A2 1.92158 0.00018 0.00013 0.00380 0.00392 1.92549 A3 1.90528 -0.00019 0.00003 -0.00264 -0.00261 1.90268 A4 1.90242 0.00008 -0.00212 -0.00609 -0.00828 1.89414 A5 1.90873 -0.00085 0.00144 -0.00495 -0.00359 1.90514 A6 1.95640 -0.00010 -0.00041 -0.00632 -0.00679 1.94961 A7 2.00825 0.00109 -0.00048 0.00873 0.00811 2.01636 A8 2.19691 -0.00293 0.00072 -0.01643 -0.01584 2.18107 A9 2.07774 0.00185 -0.00023 0.00838 0.00801 2.08575 A10 1.89759 -0.00086 -0.00051 -0.00198 -0.00249 1.89510 A11 1.92558 -0.00149 0.00182 -0.00840 -0.00665 1.91893 A12 1.93622 0.00177 -0.00144 -0.00035 -0.00184 1.93438 A13 1.86454 0.00107 0.00048 0.01330 0.01382 1.87835 A14 1.90931 0.00010 0.00001 0.00939 0.00941 1.91872 A15 1.92890 -0.00063 -0.00030 -0.01115 -0.01150 1.91739 A16 2.00542 0.00215 0.00007 0.01280 0.01284 2.01826 A17 2.18935 -0.00276 -0.00015 -0.01484 -0.01501 2.17434 A18 2.08779 0.00062 -0.00003 0.00239 0.00234 2.09012 A19 2.13290 -0.00066 -0.00090 -0.00827 -0.00917 2.12373 A20 2.12852 -0.00051 -0.00037 -0.00375 -0.00412 2.12440 A21 2.02176 0.00118 0.00126 0.01201 0.01326 2.03503 A22 2.12574 -0.00014 -0.00052 -0.00094 -0.00148 2.12426 A23 2.13651 -0.00133 -0.00074 -0.01273 -0.01349 2.12301 A24 2.02085 0.00148 0.00125 0.01384 0.01506 2.03591 D1 -3.11381 0.00047 -0.05766 0.01093 -0.04673 3.12265 D2 0.05418 -0.00009 -0.05840 -0.02009 -0.07848 -0.02430 D3 1.12620 -0.00080 -0.05773 -0.00857 -0.06627 1.05992 D4 -1.98900 -0.00136 -0.05847 -0.03959 -0.09802 -2.08702 D5 -0.98935 0.00028 -0.05781 0.00593 -0.05192 -1.04127 D6 2.17864 -0.00028 -0.05855 -0.02509 -0.08367 2.09497 D7 3.02398 0.00024 0.00439 0.04563 0.05002 3.07400 D8 -1.21987 0.00018 0.00570 0.05578 0.06147 -1.15840 D9 0.92367 -0.00043 0.00561 0.03551 0.04114 0.96480 D10 -1.22169 0.00076 0.00645 0.06209 0.06853 -1.15316 D11 0.81764 0.00071 0.00776 0.07223 0.07998 0.89762 D12 2.96118 0.00009 0.00767 0.05197 0.05964 3.02082 D13 0.89022 0.00022 0.00448 0.04688 0.05137 0.94159 D14 2.92955 0.00016 0.00580 0.05702 0.06281 2.99236 D15 -1.21010 -0.00046 0.00571 0.03676 0.04248 -1.16762 D16 3.11203 0.00059 0.00042 0.03123 0.03165 -3.13951 D17 -0.04408 0.00121 -0.00090 0.04674 0.04585 0.00176 D18 -0.00221 0.00002 -0.00035 -0.00090 -0.00125 -0.00346 D19 3.12486 0.00065 -0.00166 0.01461 0.01295 3.13781 D20 1.13159 0.00023 0.00918 -0.04977 -0.04061 1.09098 D21 -1.97144 -0.00006 0.01453 -0.06085 -0.04635 -2.01779 D22 -0.96174 0.00011 0.01072 -0.05315 -0.04244 -1.00418 D23 2.21841 -0.00018 0.01607 -0.06423 -0.04818 2.17024 D24 -3.00997 -0.00089 0.01030 -0.06847 -0.05813 -3.06810 D25 0.17019 -0.00117 0.01565 -0.07954 -0.06386 0.10632 D26 -0.04127 0.00049 -0.00644 0.01275 0.00630 -0.03497 D27 3.10080 0.00069 -0.00586 0.02016 0.01429 3.11509 D28 3.14056 0.00017 -0.00086 0.00100 0.00015 3.14071 D29 -0.00056 0.00037 -0.00028 0.00841 0.00815 0.00759 Item Value Threshold Converged? Maximum Force 0.003875 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.168616 0.001800 NO RMS Displacement 0.052491 0.001200 NO Predicted change in Energy=-4.719623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635189 -0.086296 -0.083832 2 1 0 -2.329056 0.531065 0.751328 3 1 0 -3.714438 -0.007354 -0.182768 4 6 0 -2.282106 -1.528942 0.174383 5 1 0 -2.567028 -2.222067 -0.598980 6 6 0 -1.962770 0.447429 -1.382426 7 1 0 -2.219101 -0.217039 -2.203414 8 1 0 -2.350555 1.429801 -1.622382 9 6 0 -0.465770 0.513003 -1.222742 10 1 0 0.025213 -0.427379 -1.052207 11 6 0 0.239326 1.623106 -1.244076 12 1 0 -0.219492 2.579794 -1.412684 13 1 0 1.303264 1.618750 -1.101586 14 6 0 -1.663861 -1.973326 1.246886 15 1 0 -1.436111 -3.014481 1.376270 16 1 0 -1.361256 -1.312231 2.037231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082749 0.000000 3 H 1.086645 1.755481 0.000000 4 C 1.507504 2.139790 2.119990 0.000000 5 H 2.198076 3.075662 2.528781 1.076891 0.000000 6 C 1.556713 2.166579 2.171255 2.536074 2.846950 7 H 2.163989 3.049959 2.522501 2.716427 2.591408 8 H 2.178693 2.538245 2.449098 3.462255 3.798730 9 C 2.522430 2.714611 3.450531 3.069296 3.504993 10 H 2.851635 3.116719 3.862296 2.835786 3.185284 11 C 3.539923 3.430856 4.406475 4.278440 4.803866 12 H 3.835294 3.651096 4.518925 4.863628 5.406562 13 H 4.410716 4.220202 5.354043 4.938719 5.475733 14 C 2.505029 2.638188 3.180223 1.315282 2.069977 15 H 3.484817 3.709285 4.082178 2.089752 2.410085 16 H 2.761292 2.447024 3.488347 2.089290 3.038306 6 7 8 9 10 6 C 0.000000 7 H 1.086851 0.000000 8 H 1.083057 1.751274 0.000000 9 C 1.506920 2.137486 2.133693 0.000000 10 H 2.196909 2.531100 3.068956 1.074461 0.000000 11 C 2.500116 3.217192 2.624493 1.315273 2.070543 12 H 2.754436 3.527884 2.430615 2.090061 3.038572 13 H 3.481069 4.122038 3.695582 2.089697 2.412985 14 C 3.586458 3.911189 4.503945 3.703555 3.244803 15 H 4.457868 4.610086 5.438728 4.487713 3.837455 16 H 3.892593 4.463005 4.678699 3.841979 3.499984 11 12 13 14 15 11 C 0.000000 12 H 1.074335 0.000000 13 H 1.073447 1.827341 0.000000 14 C 4.770883 5.467213 5.217486 0.000000 15 H 5.583951 6.368229 5.925434 1.073599 0.000000 16 H 4.684553 5.324792 5.053958 1.073900 1.827601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642667 0.905492 0.495335 2 1 0 -0.482017 0.446617 1.462791 3 1 0 -1.016630 1.912617 0.658586 4 6 0 -1.674244 0.132297 -0.286065 5 1 0 -1.912628 0.528405 -1.258672 6 6 0 0.715367 0.981322 -0.261862 7 1 0 0.535200 1.379012 -1.257165 8 1 0 1.384839 1.663466 0.247547 9 6 0 1.350828 -0.381501 -0.360397 10 1 0 0.793884 -1.115264 -0.913454 11 6 0 2.490362 -0.716437 0.204601 12 1 0 3.072646 -0.007649 0.763851 13 1 0 2.889776 -1.709553 0.124117 14 6 0 -2.273713 -0.960912 0.132858 15 1 0 -3.001071 -1.471767 -0.469298 16 1 0 -2.059603 -1.387446 1.094881 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8756895 1.9592814 1.6846238 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 218.0664089195 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) = -231.692495211 A.U. after 11 cycles Convg = 0.5816D-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 -0.000795052 0.000258564 -0.001857802 2 1 -0.000136295 0.000193374 0.000494575 3 1 -0.000039037 0.001418524 -0.001022271 4 6 0.000671942 -0.000533142 -0.000318043 5 1 -0.000605421 0.000156829 -0.000396737 6 6 -0.000472911 -0.002178902 0.001391696 7 1 0.000013437 0.000169910 -0.000186719 8 1 -0.000846874 0.000610997 0.000744541 9 6 0.000602975 -0.000645901 0.000083514 10 1 -0.000015646 -0.000449427 0.000309071 11 6 0.000239407 0.000511825 -0.001026454 12 1 0.000434199 0.000733897 0.000427934 13 1 -0.000052117 0.000447816 -0.000163676 14 6 0.000657948 -0.000702510 0.000466173 15 1 0.000015574 0.000203170 0.000517208 16 1 0.000327870 -0.000195023 0.000536989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178902 RMS 0.000692179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002519980 RMS 0.000712836 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -4.30D-04 DEPred=-4.72D-04 R= 9.10D-01 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 1.0091D+00 8.7333D-01 Trust test= 9.10D-01 RLast= 2.91D-01 DXMaxT set to 8.73D-01 ITU= 1 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00317 0.00401 0.01321 0.01610 Eigenvalues --- 0.02627 0.02690 0.02769 0.02832 0.04052 Eigenvalues --- 0.04595 0.05378 0.05476 0.09037 0.09109 Eigenvalues --- 0.12584 0.13118 0.14780 0.15926 0.16000 Eigenvalues --- 0.16005 0.16104 0.16235 0.19668 0.21822 Eigenvalues --- 0.22211 0.26212 0.28274 0.29200 0.36566 Eigenvalues --- 0.37139 0.37162 0.37198 0.37230 0.37230 Eigenvalues --- 0.37238 0.37240 0.37251 0.37407 0.53858 Eigenvalues --- 0.55701 0.86678 RFO step: Lambda=-2.86987243D-04 EMin= 1.38076010D-03 Quartic linear search produced a step of -0.02056. Iteration 1 RMS(Cart)= 0.04116450 RMS(Int)= 0.00096070 Iteration 2 RMS(Cart)= 0.00124007 RMS(Int)= 0.00001614 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04610 0.00045 -0.00001 0.00189 0.00188 2.04798 R2 2.05346 0.00023 0.00000 0.00083 0.00083 2.05429 R3 2.84877 0.00141 0.00008 0.00182 0.00190 2.85068 R4 2.94176 -0.00163 -0.00020 -0.00756 -0.00776 2.93400 R5 2.03503 0.00034 0.00005 0.00108 0.00113 2.03616 R6 2.48552 0.00195 0.00013 0.00352 0.00365 2.48917 R7 2.05385 0.00003 0.00000 0.00069 0.00069 2.05454 R8 2.04668 0.00069 0.00000 0.00218 0.00219 2.04887 R9 2.84767 0.00119 -0.00020 0.00210 0.00189 2.84956 R10 2.03044 0.00044 0.00011 0.00078 0.00089 2.03133 R11 2.48551 0.00177 0.00011 0.00356 0.00368 2.48918 R12 2.03020 0.00040 0.00001 0.00151 0.00152 2.03171 R13 2.02852 -0.00008 0.00001 -0.00016 -0.00015 2.02837 R14 2.02881 -0.00013 0.00001 -0.00036 -0.00035 2.02846 R15 2.02938 0.00037 0.00000 0.00185 0.00185 2.03123 A1 1.88559 0.00004 -0.00038 -0.00013 -0.00057 1.88502 A2 1.92549 -0.00038 -0.00008 0.00093 0.00083 1.92633 A3 1.90268 0.00018 0.00005 0.00047 0.00052 1.90320 A4 1.89414 0.00104 0.00017 0.01568 0.01584 1.90998 A5 1.90514 -0.00146 0.00007 -0.01324 -0.01315 1.89199 A6 1.94961 0.00055 0.00014 -0.00376 -0.00361 1.94600 A7 2.01636 -0.00084 -0.00017 -0.00417 -0.00436 2.01200 A8 2.18107 0.00053 0.00033 -0.00163 -0.00132 2.17974 A9 2.08575 0.00031 -0.00016 0.00585 0.00567 2.09141 A10 1.89510 -0.00041 0.00005 0.00149 0.00151 1.89661 A11 1.91893 -0.00158 0.00014 -0.01336 -0.01322 1.90571 A12 1.93438 0.00252 0.00004 0.00676 0.00679 1.94118 A13 1.87835 0.00047 -0.00028 0.00105 0.00074 1.87910 A14 1.91872 -0.00072 -0.00019 0.00152 0.00130 1.92002 A15 1.91739 -0.00035 0.00024 0.00233 0.00259 1.91998 A16 2.01826 -0.00007 -0.00026 -0.00096 -0.00124 2.01702 A17 2.17434 -0.00028 0.00031 -0.00290 -0.00260 2.17173 A18 2.09012 0.00035 -0.00005 0.00414 0.00408 2.09420 A19 2.12373 0.00070 0.00019 0.00416 0.00433 2.12806 A20 2.12440 0.00012 0.00008 0.00167 0.00174 2.12614 A21 2.03503 -0.00082 -0.00027 -0.00575 -0.00605 2.02898 A22 2.12426 0.00031 0.00003 0.00386 0.00388 2.12814 A23 2.12301 0.00040 0.00028 0.00084 0.00111 2.12412 A24 2.03591 -0.00071 -0.00031 -0.00470 -0.00502 2.03089 D1 3.12265 -0.00018 0.00096 -0.09233 -0.09134 3.03131 D2 -0.02430 -0.00004 0.00161 -0.07975 -0.07814 -0.10243 D3 1.05992 -0.00064 0.00136 -0.10212 -0.10078 0.95915 D4 -2.08702 -0.00049 0.00202 -0.08954 -0.08757 -2.17459 D5 -1.04127 0.00016 0.00107 -0.09364 -0.09255 -1.13382 D6 2.09497 0.00030 0.00172 -0.08106 -0.07934 2.01562 D7 3.07400 0.00049 -0.00103 0.00049 -0.00054 3.07346 D8 -1.15840 -0.00008 -0.00126 -0.00496 -0.00622 -1.16462 D9 0.96480 0.00008 -0.00085 -0.00652 -0.00738 0.95742 D10 -1.15316 -0.00019 -0.00141 -0.00697 -0.00838 -1.16154 D11 0.89762 -0.00076 -0.00164 -0.01243 -0.01406 0.88356 D12 3.02082 -0.00060 -0.00123 -0.01399 -0.01522 3.00560 D13 0.94159 0.00048 -0.00106 0.00148 0.00043 0.94201 D14 2.99236 -0.00009 -0.00129 -0.00398 -0.00525 2.98711 D15 -1.16762 0.00007 -0.00087 -0.00554 -0.00642 -1.17403 D16 -3.13951 -0.00024 -0.00065 -0.00832 -0.00899 3.13469 D17 0.00176 -0.00009 -0.00094 0.00122 0.00026 0.00202 D18 -0.00346 -0.00009 0.00003 0.00470 0.00475 0.00128 D19 3.13781 0.00006 -0.00027 0.01424 0.01400 -3.13138 D20 1.09098 0.00033 0.00084 -0.01420 -0.01337 1.07761 D21 -2.01779 0.00013 0.00095 -0.02412 -0.02315 -2.04094 D22 -1.00418 -0.00030 0.00087 -0.02136 -0.02050 -1.02468 D23 2.17024 -0.00050 0.00099 -0.03127 -0.03028 2.13996 D24 -3.06810 -0.00023 0.00120 -0.02497 -0.02378 -3.09188 D25 0.10632 -0.00043 0.00131 -0.03488 -0.03356 0.07276 D26 -0.03497 0.00048 -0.00013 0.02321 0.02309 -0.01188 D27 3.11509 0.00019 -0.00029 0.01105 0.01077 3.12586 D28 3.14071 0.00028 0.00000 0.01301 0.01300 -3.12947 D29 0.00759 -0.00001 -0.00017 0.00086 0.00068 0.00827 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.176371 0.001800 NO RMS Displacement 0.041244 0.001200 NO Predicted change in Energy=-1.514221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.652892 -0.088227 -0.091079 2 1 0 -2.359306 0.530176 0.749091 3 1 0 -3.727949 0.008572 -0.220068 4 6 0 -2.307201 -1.532499 0.173849 5 1 0 -2.660360 -2.233089 -0.564687 6 6 0 -1.955873 0.437367 -1.375017 7 1 0 -2.198935 -0.227691 -2.200036 8 1 0 -2.347988 1.418781 -1.617072 9 6 0 -0.460623 0.509532 -1.193774 10 1 0 0.028596 -0.427221 -0.997214 11 6 0 0.242021 1.622840 -1.237386 12 1 0 -0.216585 2.577852 -1.420559 13 1 0 1.304987 1.627373 -1.088393 14 6 0 -1.633223 -1.966410 1.219087 15 1 0 -1.418634 -3.008158 1.363755 16 1 0 -1.274966 -1.295364 1.978505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083744 0.000000 3 H 1.087086 1.756281 0.000000 4 C 1.508512 2.142019 2.132744 0.000000 5 H 2.196541 3.074456 2.506702 1.077489 0.000000 6 C 1.552604 2.164072 2.158245 2.530372 2.878241 7 H 2.161765 3.049169 2.512762 2.711010 2.628479 8 H 2.166263 2.527543 2.417561 3.452407 3.813299 9 C 2.525727 2.716643 3.445937 3.074107 3.571634 10 H 2.850679 3.109384 3.860764 2.837071 3.267832 11 C 3.552786 3.450639 4.404708 4.294913 4.872836 12 H 3.848517 3.673093 4.513540 4.879323 5.463489 13 H 4.427497 4.243493 5.357700 4.962454 5.558904 14 C 2.506757 2.642165 3.218633 1.317212 2.075566 15 H 3.487969 3.712477 4.116077 2.093561 2.421054 16 H 2.763881 2.453538 3.542753 2.092492 3.044087 6 7 8 9 10 6 C 0.000000 7 H 1.087216 0.000000 8 H 1.084214 1.752979 0.000000 9 C 1.507922 2.139577 2.137302 0.000000 10 H 2.197354 2.539387 3.072474 1.074932 0.000000 11 C 2.501005 3.210829 2.625632 1.317218 2.075087 12 H 2.758419 3.522551 2.434120 2.094978 3.044635 13 H 3.483027 4.117583 3.696923 2.092380 2.420505 14 C 3.551284 3.877315 4.473723 3.650641 3.169027 15 H 4.434088 4.586989 5.417270 4.453413 3.785483 16 H 3.835635 4.410652 4.630997 3.739540 3.362714 11 12 13 14 15 11 C 0.000000 12 H 1.075137 0.000000 13 H 1.073367 1.824535 0.000000 14 C 4.736403 5.442877 5.183900 0.000000 15 H 5.565056 6.356165 5.909255 1.073413 0.000000 16 H 4.599904 5.260761 4.960284 1.074880 1.825437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651205 0.920231 0.494352 2 1 0 -0.487635 0.474087 1.468365 3 1 0 -1.002124 1.937943 0.645596 4 6 0 -1.689633 0.140067 -0.272864 5 1 0 -1.991879 0.575302 -1.211054 6 6 0 0.698735 0.975818 -0.270600 7 1 0 0.516127 1.359634 -1.271289 8 1 0 1.364432 1.669014 0.231242 9 6 0 1.337864 -0.387670 -0.349623 10 1 0 0.771944 -1.135543 -0.874885 11 6 0 2.496429 -0.699768 0.193871 12 1 0 3.082883 0.020471 0.735393 13 1 0 2.906246 -1.689327 0.123578 14 6 0 -2.230513 -0.991827 0.128773 15 1 0 -2.971852 -1.504987 -0.453721 16 1 0 -1.958206 -1.447689 1.063334 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8182859 1.9796743 1.6905996 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 218.1603152316 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) = -231.692578197 A.U. after 11 cycles Convg = 0.2173D-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 0.000072649 0.000170922 -0.000668230 2 1 -0.000159467 -0.000198602 -0.000063297 3 1 0.000271658 -0.000605106 0.000522516 4 6 -0.001662003 -0.000803969 0.002201767 5 1 0.000777476 0.000021286 -0.000032082 6 6 -0.000116810 0.000162849 0.000498387 7 1 0.000317667 0.000313918 0.000013115 8 1 0.000438923 0.000186721 -0.000263417 9 6 0.000867050 0.001583834 -0.001099081 10 1 0.000106294 0.000183392 -0.000073264 11 6 -0.000716841 -0.000783538 0.000298246 12 1 0.000130368 -0.000276228 -0.000335516 13 1 0.000079340 -0.000056960 0.000050607 14 6 -0.000670742 0.000308365 -0.000472961 15 1 0.000257682 -0.000007896 -0.000294145 16 1 0.000006756 -0.000198988 -0.000282645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002201767 RMS 0.000610751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002134057 RMS 0.000561574 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -8.30D-05 DEPred=-1.51D-04 R= 5.48D-01 SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.4688D+00 6.9466D-01 Trust test= 5.48D-01 RLast= 2.32D-01 DXMaxT set to 8.73D-01 ITU= 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00204 0.00258 0.00400 0.01379 0.01615 Eigenvalues --- 0.02669 0.02762 0.02787 0.02871 0.04152 Eigenvalues --- 0.04659 0.05389 0.05473 0.08985 0.09602 Eigenvalues --- 0.12540 0.12736 0.14763 0.15798 0.16001 Eigenvalues --- 0.16006 0.16072 0.16236 0.18888 0.21719 Eigenvalues --- 0.22219 0.26123 0.28927 0.29707 0.36511 Eigenvalues --- 0.37109 0.37147 0.37206 0.37230 0.37231 Eigenvalues --- 0.37239 0.37248 0.37300 0.37408 0.53848 Eigenvalues --- 0.55522 0.88763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.22976370D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70086 0.29914 Iteration 1 RMS(Cart)= 0.03654836 RMS(Int)= 0.00063231 Iteration 2 RMS(Cart)= 0.00081175 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04798 -0.00021 -0.00056 0.00043 -0.00013 2.04785 R2 2.05429 -0.00038 -0.00025 -0.00026 -0.00050 2.05379 R3 2.85068 0.00055 -0.00057 0.00250 0.00193 2.85260 R4 2.93400 0.00169 0.00232 0.00060 0.00292 2.93692 R5 2.03616 -0.00025 -0.00034 -0.00018 -0.00052 2.03564 R6 2.48917 -0.00107 -0.00109 0.00041 -0.00068 2.48849 R7 2.05454 -0.00027 -0.00021 -0.00022 -0.00042 2.05412 R8 2.04887 0.00007 -0.00065 0.00110 0.00045 2.04931 R9 2.84956 0.00035 -0.00057 0.00108 0.00051 2.85007 R10 2.03133 -0.00012 -0.00027 -0.00014 -0.00040 2.03092 R11 2.48918 -0.00121 -0.00110 0.00021 -0.00089 2.48830 R12 2.03171 -0.00024 -0.00045 0.00023 -0.00023 2.03149 R13 2.02837 0.00009 0.00004 0.00005 0.00010 2.02847 R14 2.02846 0.00002 0.00010 -0.00022 -0.00012 2.02834 R15 2.03123 -0.00032 -0.00055 0.00050 -0.00005 2.03118 A1 1.88502 0.00017 0.00017 -0.00043 -0.00024 1.88478 A2 1.92633 -0.00048 -0.00025 -0.00141 -0.00166 1.92467 A3 1.90320 -0.00038 -0.00016 0.00058 0.00043 1.90363 A4 1.90998 -0.00114 -0.00474 0.00336 -0.00137 1.90861 A5 1.89199 -0.00004 0.00393 -0.00504 -0.00111 1.89088 A6 1.94600 0.00183 0.00108 0.00277 0.00384 1.94984 A7 2.01200 0.00004 0.00130 -0.00039 0.00088 2.01289 A8 2.17974 0.00049 0.00040 -0.00164 -0.00128 2.17846 A9 2.09141 -0.00053 -0.00169 0.00212 0.00039 2.09180 A10 1.89661 -0.00048 -0.00045 0.00049 0.00005 1.89666 A11 1.90571 -0.00011 0.00395 -0.00355 0.00041 1.90612 A12 1.94118 0.00213 -0.00203 0.00869 0.00666 1.94783 A13 1.87910 0.00021 -0.00022 0.00004 -0.00019 1.87891 A14 1.92002 -0.00073 -0.00039 -0.00310 -0.00349 1.91652 A15 1.91998 -0.00107 -0.00077 -0.00282 -0.00361 1.91637 A16 2.01702 0.00008 0.00037 0.00044 0.00081 2.01783 A17 2.17173 0.00019 0.00078 -0.00243 -0.00165 2.17009 A18 2.09420 -0.00027 -0.00122 0.00205 0.00083 2.09503 A19 2.12806 0.00000 -0.00130 0.00118 -0.00012 2.12794 A20 2.12614 -0.00006 -0.00052 0.00053 0.00001 2.12615 A21 2.02898 0.00006 0.00181 -0.00170 0.00011 2.02909 A22 2.12814 -0.00018 -0.00116 0.00159 0.00042 2.12856 A23 2.12412 0.00011 -0.00033 -0.00047 -0.00082 2.12331 A24 2.03089 0.00008 0.00150 -0.00107 0.00043 2.03132 D1 3.03131 -0.00007 0.02732 0.02259 0.04990 3.08121 D2 -0.10243 -0.00051 0.02337 0.00949 0.03286 -0.06957 D3 0.95915 0.00072 0.03015 0.02190 0.05205 1.01120 D4 -2.17459 0.00027 0.02620 0.00880 0.03501 -2.13959 D5 -1.13382 0.00035 0.02769 0.02422 0.05190 -1.08192 D6 2.01562 -0.00009 0.02373 0.01112 0.03486 2.05048 D7 3.07346 0.00014 0.00016 0.02171 0.02187 3.09534 D8 -1.16462 0.00006 0.00186 0.02005 0.02191 -1.14271 D9 0.95742 0.00002 0.00221 0.01977 0.02198 0.97940 D10 -1.16154 0.00011 0.00251 0.01869 0.02120 -1.14035 D11 0.88356 0.00003 0.00421 0.01703 0.02123 0.90479 D12 3.00560 -0.00001 0.00455 0.01675 0.02130 3.02690 D13 0.94201 -0.00019 -0.00013 0.02127 0.02115 0.96316 D14 2.98711 -0.00028 0.00157 0.01962 0.02118 3.00829 D15 -1.17403 -0.00032 0.00192 0.01933 0.02125 -1.15278 D16 3.13469 0.00055 0.00269 0.01212 0.01482 -3.13368 D17 0.00202 0.00012 -0.00008 0.00508 0.00500 0.00703 D18 0.00128 0.00009 -0.00142 -0.00152 -0.00295 -0.00166 D19 -3.13138 -0.00034 -0.00419 -0.00857 -0.01276 3.13904 D20 1.07761 -0.00018 0.00400 -0.05172 -0.04771 1.02989 D21 -2.04094 -0.00022 0.00693 -0.05448 -0.04755 -2.08849 D22 -1.02468 -0.00048 0.00613 -0.05592 -0.04978 -1.07446 D23 2.13996 -0.00052 0.00906 -0.05868 -0.04962 2.09034 D24 -3.09188 0.00036 0.00711 -0.05235 -0.04524 -3.13712 D25 0.07276 0.00033 0.01004 -0.05511 -0.04508 0.02768 D26 -0.01188 -0.00031 -0.00691 0.00114 -0.00577 -0.01765 D27 3.12586 -0.00001 -0.00322 0.00270 -0.00052 3.12533 D28 -3.12947 -0.00035 -0.00389 -0.00172 -0.00560 -3.13507 D29 0.00827 -0.00005 -0.00020 -0.00015 -0.00035 0.00792 Item Value Threshold Converged? Maximum Force 0.002134 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.126895 0.001800 NO RMS Displacement 0.036609 0.001200 NO Predicted change in Energy=-6.189117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653773 -0.095765 -0.083392 2 1 0 -2.371897 0.516470 0.765175 3 1 0 -3.728939 -0.009872 -0.216874 4 6 0 -2.295029 -1.539770 0.171246 5 1 0 -2.593210 -2.231433 -0.598874 6 6 0 -1.957157 0.453455 -1.359504 7 1 0 -2.206372 -0.192596 -2.197395 8 1 0 -2.344381 1.442127 -1.579994 9 6 0 -0.459767 0.517141 -1.190934 10 1 0 0.023390 -0.417741 -0.972822 11 6 0 0.250125 1.623347 -1.269621 12 1 0 -0.202479 2.575445 -1.480144 13 1 0 1.314187 1.624231 -1.128201 14 6 0 -1.654950 -1.979164 1.234889 15 1 0 -1.416740 -3.017509 1.365958 16 1 0 -1.341937 -1.314533 2.019488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083675 0.000000 3 H 1.086819 1.755853 0.000000 4 C 1.509533 2.141677 2.132445 0.000000 5 H 2.197833 3.075806 2.524111 1.077217 0.000000 6 C 1.554149 2.165697 2.158584 2.535804 2.862122 7 H 2.162997 3.050737 2.504808 2.726389 2.619498 8 H 2.168099 2.521392 2.425572 3.458466 3.810454 9 C 2.532976 2.735435 3.451669 3.074834 3.529416 10 H 2.839359 3.103351 3.849388 2.818316 3.205606 11 C 3.577025 3.498653 4.428163 4.308041 4.836712 12 H 3.885244 3.739948 4.551443 4.903147 5.440433 13 H 4.449126 4.289432 5.379027 4.972515 5.514897 14 C 2.506532 2.638717 3.207359 1.316853 2.075249 15 H 3.488188 3.709753 4.110657 2.093428 2.421273 16 H 2.761958 2.446771 3.521538 2.091677 3.043388 6 7 8 9 10 6 C 0.000000 7 H 1.086991 0.000000 8 H 1.084450 1.752870 0.000000 9 C 1.508194 2.137129 2.135119 0.000000 10 H 2.197970 2.553841 3.071499 1.074718 0.000000 11 C 2.499764 3.192615 2.619280 1.316749 2.074979 12 H 2.756137 3.491717 2.425309 2.094386 3.044266 13 H 3.482228 4.103459 3.690853 2.092008 2.420734 14 C 3.569291 3.908511 4.483761 3.680301 3.182586 15 H 4.446098 4.615315 5.424712 4.466234 3.781886 16 H 3.862883 4.448381 4.643311 3.800008 3.409146 11 12 13 14 15 11 C 0.000000 12 H 1.075016 0.000000 13 H 1.073420 1.824540 0.000000 14 C 4.783301 5.497776 5.233013 0.000000 15 H 5.591266 6.391859 5.935027 1.073352 0.000000 16 H 4.688714 5.355158 5.059573 1.074852 1.825603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659842 0.924360 0.480038 2 1 0 -0.516157 0.495887 1.464984 3 1 0 -1.014240 1.944022 0.606008 4 6 0 -1.685656 0.129891 -0.291462 5 1 0 -1.934851 0.520390 -1.263989 6 6 0 0.706919 0.969410 -0.258416 7 1 0 0.547762 1.356092 -1.261758 8 1 0 1.368852 1.656179 0.257555 9 6 0 1.343635 -0.395818 -0.331858 10 1 0 0.765630 -1.151769 -0.831325 11 6 0 2.514692 -0.698167 0.188756 12 1 0 3.115238 0.032417 0.699884 13 1 0 2.923620 -1.688602 0.125147 14 6 0 -2.260375 -0.974155 0.138519 15 1 0 -2.980427 -1.507187 -0.452654 16 1 0 -2.031666 -1.390553 1.102683 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9004761 1.9545115 1.6745217 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 217.8867490260 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) = -231.692630449 A.U. after 11 cycles Convg = 0.2168D-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 0.000342031 0.000156115 -0.000860501 2 1 -0.000147241 -0.000141476 0.000037556 3 1 0.000066420 -0.000313480 0.000332977 4 6 -0.000192649 0.000244917 0.000704243 5 1 -0.000016682 -0.000157721 0.000176295 6 6 -0.000116217 -0.000320368 0.000526481 7 1 -0.000055753 -0.000006103 -0.000058995 8 1 0.000066715 -0.000156511 -0.000220032 9 6 0.000072201 0.001430790 0.000042067 10 1 0.000197182 0.000014367 -0.000058815 11 6 -0.000070476 -0.000488386 -0.000074370 12 1 0.000074419 -0.000134837 0.000099832 13 1 0.000069832 -0.000048796 -0.000099508 14 6 -0.000010631 0.000315005 -0.000411160 15 1 -0.000193644 -0.000096969 -0.000015574 16 1 -0.000085507 -0.000296546 -0.000120496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430790 RMS 0.000325542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000866152 RMS 0.000286614 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -5.23D-05 DEPred=-6.19D-05 R= 8.44D-01 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.4688D+00 5.1708D-01 Trust test= 8.44D-01 RLast= 1.72D-01 DXMaxT set to 8.73D-01 ITU= 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00207 0.00255 0.00434 0.01468 0.01682 Eigenvalues --- 0.02668 0.02760 0.02777 0.03123 0.04112 Eigenvalues --- 0.04616 0.05367 0.05432 0.09206 0.09699 Eigenvalues --- 0.12658 0.13016 0.14576 0.15954 0.16005 Eigenvalues --- 0.16007 0.16068 0.16298 0.19775 0.21665 Eigenvalues --- 0.22233 0.25970 0.28967 0.29815 0.36552 Eigenvalues --- 0.37145 0.37198 0.37213 0.37230 0.37232 Eigenvalues --- 0.37241 0.37287 0.37326 0.37393 0.53797 Eigenvalues --- 0.54988 0.80289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.22262681D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83173 0.12657 0.04170 Iteration 1 RMS(Cart)= 0.00886367 RMS(Int)= 0.00002198 Iteration 2 RMS(Cart)= 0.00003236 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04785 -0.00009 -0.00006 0.00000 -0.00005 2.04780 R2 2.05379 -0.00013 0.00005 -0.00029 -0.00024 2.05355 R3 2.85260 -0.00007 -0.00040 -0.00106 -0.00147 2.85114 R4 2.93692 0.00008 -0.00017 -0.00124 -0.00141 2.93550 R5 2.03564 -0.00002 0.00004 0.00015 0.00019 2.03584 R6 2.48849 -0.00056 -0.00004 -0.00045 -0.00049 2.48800 R7 2.05412 0.00006 0.00004 0.00021 0.00025 2.05437 R8 2.04931 -0.00012 -0.00017 0.00004 -0.00012 2.04919 R9 2.85007 0.00036 -0.00017 -0.00081 -0.00098 2.84909 R10 2.03092 0.00006 0.00003 0.00040 0.00044 2.03136 R11 2.48830 -0.00052 0.00000 -0.00039 -0.00040 2.48790 R12 2.03149 -0.00017 -0.00002 -0.00015 -0.00018 2.03131 R13 2.02847 0.00006 -0.00001 0.00018 0.00017 2.02863 R14 2.02834 0.00005 0.00003 0.00006 0.00009 2.02843 R15 2.03118 -0.00030 -0.00007 -0.00016 -0.00023 2.03094 A1 1.88478 0.00003 0.00006 -0.00137 -0.00131 1.88347 A2 1.92467 -0.00015 0.00024 -0.00033 -0.00008 1.92458 A3 1.90363 -0.00017 -0.00009 0.00168 0.00159 1.90522 A4 1.90861 -0.00071 -0.00043 -0.00157 -0.00200 1.90660 A5 1.89088 0.00011 0.00074 0.00057 0.00131 1.89219 A6 1.94984 0.00087 -0.00050 0.00095 0.00046 1.95030 A7 2.01289 -0.00013 0.00003 -0.00021 -0.00017 2.01272 A8 2.17846 0.00067 0.00027 0.00076 0.00103 2.17949 A9 2.09180 -0.00055 -0.00030 -0.00053 -0.00083 2.09097 A10 1.89666 -0.00030 -0.00007 -0.00019 -0.00026 1.89641 A11 1.90612 -0.00006 0.00048 0.00060 0.00108 1.90720 A12 1.94783 0.00085 -0.00140 0.00199 0.00058 1.94842 A13 1.87891 0.00002 0.00000 -0.00169 -0.00169 1.87722 A14 1.91652 -0.00009 0.00053 -0.00156 -0.00102 1.91550 A15 1.91637 -0.00044 0.00050 0.00072 0.00122 1.91759 A16 2.01783 -0.00012 -0.00008 -0.00104 -0.00113 2.01670 A17 2.17009 0.00060 0.00039 0.00161 0.00199 2.17208 A18 2.09503 -0.00048 -0.00031 -0.00047 -0.00078 2.09425 A19 2.12794 0.00004 -0.00016 0.00078 0.00062 2.12856 A20 2.12615 -0.00005 -0.00007 0.00040 0.00032 2.12648 A21 2.02909 0.00001 0.00023 -0.00118 -0.00095 2.02814 A22 2.12856 -0.00025 -0.00023 -0.00019 -0.00042 2.12814 A23 2.12331 0.00026 0.00009 0.00137 0.00146 2.12476 A24 2.03132 -0.00001 0.00014 -0.00118 -0.00104 2.03027 D1 3.08121 -0.00032 -0.00459 0.00116 -0.00343 3.07778 D2 -0.06957 -0.00022 -0.00227 0.00417 0.00190 -0.06768 D3 1.01120 0.00016 -0.00456 0.00400 -0.00056 1.01064 D4 -2.13959 0.00027 -0.00224 0.00701 0.00477 -2.13482 D5 -1.08192 -0.00005 -0.00487 0.00372 -0.00116 -1.08308 D6 2.05048 0.00005 -0.00256 0.00673 0.00417 2.05465 D7 3.09534 0.00010 -0.00366 -0.00563 -0.00929 3.08605 D8 -1.14271 -0.00008 -0.00343 -0.00743 -0.01086 -1.15357 D9 0.97940 -0.00012 -0.00339 -0.00482 -0.00821 0.97119 D10 -1.14035 0.00011 -0.00322 -0.00602 -0.00924 -1.14958 D11 0.90479 -0.00007 -0.00299 -0.00782 -0.01081 0.89398 D12 3.02690 -0.00012 -0.00295 -0.00521 -0.00816 3.01875 D13 0.96316 -0.00017 -0.00358 -0.00700 -0.01058 0.95258 D14 3.00829 -0.00034 -0.00335 -0.00881 -0.01215 2.99614 D15 -1.15278 -0.00039 -0.00331 -0.00620 -0.00950 -1.16228 D16 -3.13368 -0.00021 -0.00212 -0.00477 -0.00689 -3.14057 D17 0.00703 0.00000 -0.00085 -0.00073 -0.00158 0.00545 D18 -0.00166 -0.00010 0.00030 -0.00163 -0.00133 -0.00300 D19 3.13904 0.00011 0.00156 0.00241 0.00398 -3.14017 D20 1.02989 0.00003 0.00859 -0.01116 -0.00258 1.02732 D21 -2.08849 -0.00011 0.00897 -0.01613 -0.00716 -2.09565 D22 -1.07446 -0.00008 0.00923 -0.01118 -0.00195 -1.07641 D23 2.09034 -0.00022 0.00961 -0.01614 -0.00653 2.08381 D24 -3.13712 0.00021 0.00861 -0.00860 0.00000 -3.13712 D25 0.02768 0.00007 0.00899 -0.01357 -0.00458 0.02309 D26 -0.01765 0.00013 0.00001 0.00296 0.00297 -0.01468 D27 3.12533 0.00017 -0.00036 0.00556 0.00519 3.13053 D28 -3.13507 -0.00002 0.00040 -0.00220 -0.00180 -3.13687 D29 0.00792 0.00002 0.00003 0.00039 0.00042 0.00834 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.027632 0.001800 NO RMS Displacement 0.008853 0.001200 NO Predicted change in Energy=-1.197702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649855 -0.095881 -0.081248 2 1 0 -2.366440 0.513996 0.768467 3 1 0 -3.725070 -0.008012 -0.211984 4 6 0 -2.296130 -1.540705 0.171163 5 1 0 -2.599157 -2.230544 -0.598846 6 6 0 -1.953954 0.452516 -1.357195 7 1 0 -2.198250 -0.197874 -2.193347 8 1 0 -2.346397 1.437721 -1.583577 9 6 0 -0.457569 0.523601 -1.187291 10 1 0 0.028411 -0.408737 -0.963499 11 6 0 0.250278 1.630141 -1.275592 12 1 0 -0.203465 2.579935 -1.493465 13 1 0 1.314806 1.633990 -1.137091 14 6 0 -1.660063 -1.985315 1.234722 15 1 0 -1.431362 -3.025846 1.365798 16 1 0 -1.344710 -1.325154 2.021984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083647 0.000000 3 H 1.086692 1.754893 0.000000 4 C 1.508757 2.140914 2.130216 0.000000 5 H 2.197104 3.075094 2.521307 1.077320 0.000000 6 C 1.553402 2.166186 2.158806 2.534934 2.861851 7 H 2.162247 3.050802 2.508590 2.720970 2.614366 8 H 2.168182 2.527010 2.423251 3.457261 3.806540 9 C 2.532431 2.732924 3.451144 3.080108 3.538077 10 H 2.837138 3.096200 3.848892 2.823526 3.218085 11 C 3.579997 3.503023 4.429243 4.316429 4.845839 12 H 3.890909 3.750053 4.554268 4.912220 5.447971 13 H 4.452616 4.293845 5.380737 4.982878 5.526612 14 C 2.506277 2.638734 3.204206 1.316593 2.074610 15 H 3.487601 3.709671 4.105827 2.092994 2.419933 16 H 2.763711 2.449023 3.520169 2.092176 3.043373 6 7 8 9 10 6 C 0.000000 7 H 1.087124 0.000000 8 H 1.084384 1.751839 0.000000 9 C 1.507676 2.136034 2.135492 0.000000 10 H 2.196935 2.552451 3.071419 1.074949 0.000000 11 C 2.500419 3.190486 2.621946 1.316539 2.074524 12 H 2.758385 3.490734 2.430006 2.094473 3.044140 13 H 3.482688 4.100361 3.693545 2.092079 2.420264 14 C 3.570353 3.903363 4.486762 3.688740 3.188843 15 H 4.448235 4.610104 5.427663 4.479410 3.795501 16 H 3.866541 4.446156 4.651550 3.808459 3.411509 11 12 13 14 15 11 C 0.000000 12 H 1.074923 0.000000 13 H 1.073507 1.823996 0.000000 14 C 4.798187 5.514180 5.251162 0.000000 15 H 5.610978 6.411544 5.959863 1.073402 0.000000 16 H 4.706566 5.376852 5.080286 1.074729 1.824950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659413 0.920446 0.480606 2 1 0 -0.516697 0.489914 1.464762 3 1 0 -1.013714 1.939606 0.609767 4 6 0 -1.687451 0.130761 -0.291329 5 1 0 -1.938194 0.525580 -1.261825 6 6 0 0.705855 0.965587 -0.259032 7 1 0 0.544190 1.345743 -1.264609 8 1 0 1.366213 1.658598 0.250428 9 6 0 1.346835 -0.397377 -0.326561 10 1 0 0.768764 -1.157616 -0.819903 11 6 0 2.522450 -0.693772 0.186620 12 1 0 3.124854 0.040361 0.690224 13 1 0 2.935219 -1.682686 0.122675 14 6 0 -2.267466 -0.970943 0.136747 15 1 0 -2.993794 -1.496434 -0.453589 16 1 0 -2.041696 -1.391272 1.099760 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9445220 1.9456512 1.6696473 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 217.8411808581 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) = -231.692646830 A.U. after 10 cycles Convg = 0.3069D-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 0.000158504 0.000285300 -0.000555536 2 1 -0.000024537 -0.000031904 -0.000022318 3 1 -0.000038606 -0.000204011 0.000138022 4 6 -0.000409126 -0.000163153 0.000634523 5 1 0.000118740 -0.000074724 0.000126848 6 6 -0.000389723 -0.000133086 0.000207080 7 1 -0.000039010 -0.000032403 0.000002111 8 1 0.000165328 -0.000001555 -0.000072720 9 6 0.000397060 0.000852946 -0.000133857 10 1 0.000138650 0.000101512 0.000019804 11 6 0.000074584 -0.000183868 -0.000193792 12 1 -0.000047716 -0.000093125 0.000093149 13 1 -0.000013863 -0.000116188 0.000054563 14 6 -0.000072957 -0.000049596 0.000033323 15 1 -0.000006783 -0.000059478 -0.000145137 16 1 -0.000010545 -0.000096668 -0.000186064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852946 RMS 0.000227456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000791312 RMS 0.000233080 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 7 8 9 10 11 DE= -1.64D-05 DEPred=-1.20D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 3.49D-02 DXNew= 1.4688D+00 1.0457D-01 Trust test= 1.37D+00 RLast= 3.49D-02 DXMaxT set to 8.73D-01 ITU= 1 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00203 0.00249 0.00354 0.01515 0.01715 Eigenvalues --- 0.02642 0.02773 0.02888 0.03488 0.04083 Eigenvalues --- 0.04639 0.05338 0.05400 0.09152 0.09486 Eigenvalues --- 0.12633 0.13011 0.14637 0.15878 0.16000 Eigenvalues --- 0.16025 0.16071 0.16268 0.19121 0.21204 Eigenvalues --- 0.22256 0.24596 0.29310 0.29809 0.36600 Eigenvalues --- 0.37086 0.37150 0.37211 0.37230 0.37231 Eigenvalues --- 0.37235 0.37277 0.37379 0.37470 0.53473 Eigenvalues --- 0.55163 0.63793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-6.27632172D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67440 -0.58472 -0.06895 -0.02074 Iteration 1 RMS(Cart)= 0.01403547 RMS(Int)= 0.00008014 Iteration 2 RMS(Cart)= 0.00010427 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04780 -0.00004 -0.00001 -0.00010 -0.00011 2.04769 R2 2.05355 0.00001 -0.00019 0.00009 -0.00010 2.05345 R3 2.85114 0.00041 -0.00078 0.00034 -0.00044 2.85070 R4 2.93550 0.00029 -0.00085 -0.00088 -0.00173 2.93378 R5 2.03584 -0.00008 0.00011 -0.00003 0.00008 2.03592 R6 2.48800 -0.00021 -0.00032 0.00031 -0.00001 2.48799 R7 2.05437 0.00003 0.00015 0.00022 0.00036 2.05473 R8 2.04919 -0.00005 0.00000 -0.00016 -0.00016 2.04903 R9 2.84909 0.00055 -0.00057 0.00036 -0.00021 2.84888 R10 2.03136 -0.00002 0.00028 0.00018 0.00045 2.03181 R11 2.48790 -0.00032 -0.00027 0.00006 -0.00021 2.48769 R12 2.03131 -0.00008 -0.00011 -0.00007 -0.00018 2.03113 R13 2.02863 -0.00001 0.00012 -0.00003 0.00009 2.02873 R14 2.02843 0.00004 0.00005 0.00012 0.00016 2.02860 R15 2.03094 -0.00020 -0.00012 -0.00026 -0.00039 2.03056 A1 1.88347 0.00009 -0.00091 -0.00032 -0.00124 1.88223 A2 1.92458 -0.00011 -0.00019 0.00030 0.00010 1.92469 A3 1.90522 -0.00026 0.00112 0.00014 0.00126 1.90647 A4 1.90660 -0.00052 -0.00115 -0.00135 -0.00249 1.90411 A5 1.89219 -0.00001 0.00051 0.00070 0.00121 1.89340 A6 1.95030 0.00079 0.00058 0.00052 0.00109 1.95139 A7 2.01272 -0.00010 -0.00013 -0.00009 -0.00022 2.01249 A8 2.17949 0.00055 0.00055 0.00133 0.00188 2.18137 A9 2.09097 -0.00045 -0.00041 -0.00125 -0.00167 2.08931 A10 1.89641 -0.00028 -0.00014 -0.00038 -0.00051 1.89589 A11 1.90720 -0.00004 0.00049 0.00100 0.00148 1.90868 A12 1.94842 0.00073 0.00113 0.00018 0.00131 1.94973 A13 1.87722 0.00009 -0.00114 -0.00033 -0.00147 1.87575 A14 1.91550 -0.00007 -0.00098 -0.00025 -0.00122 1.91428 A15 1.91759 -0.00045 0.00055 -0.00024 0.00031 1.91790 A16 2.01670 0.00003 -0.00071 -0.00038 -0.00109 2.01561 A17 2.17208 0.00029 0.00114 0.00109 0.00223 2.17430 A18 2.09425 -0.00032 -0.00037 -0.00076 -0.00113 2.09312 A19 2.12856 -0.00002 0.00050 0.00004 0.00054 2.12910 A20 2.12648 -0.00011 0.00026 -0.00045 -0.00020 2.12627 A21 2.02814 0.00014 -0.00076 0.00043 -0.00033 2.02781 A22 2.12814 -0.00018 -0.00017 -0.00057 -0.00074 2.12741 A23 2.12476 0.00007 0.00093 0.00034 0.00127 2.12604 A24 2.03027 0.00011 -0.00077 0.00024 -0.00053 2.02974 D1 3.07778 -0.00013 0.00027 -0.00560 -0.00533 3.07245 D2 -0.06768 -0.00018 0.00261 -0.01030 -0.00769 -0.07537 D3 1.01064 0.00014 0.00220 -0.00457 -0.00237 1.00827 D4 -2.13482 0.00010 0.00454 -0.00926 -0.00472 -2.13954 D5 -1.08308 0.00000 0.00196 -0.00487 -0.00292 -1.08599 D6 2.05465 -0.00005 0.00429 -0.00957 -0.00527 2.04938 D7 3.08605 0.00009 -0.00431 -0.00968 -0.01400 3.07205 D8 -1.15357 0.00002 -0.00549 -0.00974 -0.01522 -1.16880 D9 0.97119 -0.00010 -0.00372 -0.00924 -0.01295 0.95824 D10 -1.14958 0.00005 -0.00450 -0.00960 -0.01410 -1.16368 D11 0.89398 -0.00002 -0.00567 -0.00965 -0.01533 0.87866 D12 3.01875 -0.00014 -0.00391 -0.00915 -0.01306 3.00569 D13 0.95258 -0.00011 -0.00523 -0.01049 -0.01572 0.93685 D14 2.99614 -0.00019 -0.00640 -0.01054 -0.01695 2.97919 D15 -1.16228 -0.00031 -0.00464 -0.01004 -0.01468 -1.17696 D16 -3.14057 0.00007 -0.00350 0.00504 0.00153 -3.13903 D17 0.00545 -0.00003 -0.00061 -0.00082 -0.00143 0.00402 D18 -0.00300 0.00002 -0.00106 0.00015 -0.00092 -0.00391 D19 -3.14017 -0.00008 0.00183 -0.00571 -0.00388 3.13914 D20 1.02732 -0.00002 -0.00629 -0.00850 -0.01479 1.01252 D21 -2.09565 -0.00004 -0.00958 -0.00520 -0.01478 -2.11043 D22 -1.07641 -0.00010 -0.00620 -0.00797 -0.01417 -1.09058 D23 2.08381 -0.00012 -0.00948 -0.00467 -0.01416 2.06965 D24 -3.13712 0.00010 -0.00455 -0.00728 -0.01183 3.13424 D25 0.02309 0.00008 -0.00783 -0.00398 -0.01181 0.01128 D26 -0.01468 0.00008 0.00197 0.00216 0.00412 -0.01056 D27 3.13053 -0.00002 0.00368 -0.00378 -0.00010 3.13043 D28 -3.13687 0.00006 -0.00145 0.00558 0.00414 -3.13274 D29 0.00834 -0.00005 0.00026 -0.00035 -0.00008 0.00825 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.053498 0.001800 NO RMS Displacement 0.014027 0.001200 NO Predicted change in Energy=-9.923663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647555 -0.095296 -0.078373 2 1 0 -2.361737 0.511534 0.772646 3 1 0 -3.722495 -0.002493 -0.207493 4 6 0 -2.303705 -1.542532 0.172466 5 1 0 -2.614503 -2.229760 -0.596841 6 6 0 -1.949737 0.450668 -1.353205 7 1 0 -2.186157 -0.206155 -2.186837 8 1 0 -2.347505 1.431527 -1.588591 9 6 0 -0.454469 0.531911 -1.179085 10 1 0 0.033908 -0.394391 -0.935189 11 6 0 0.251113 1.638144 -1.285786 12 1 0 -0.203856 2.583306 -1.520146 13 1 0 1.315070 1.647028 -1.142823 14 6 0 -1.665299 -1.994083 1.231686 15 1 0 -1.443964 -3.036796 1.358707 16 1 0 -1.338037 -1.338778 2.017864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.086638 1.754012 0.000000 4 C 1.508524 2.140741 2.128158 0.000000 5 H 2.196779 3.074749 2.517927 1.077363 0.000000 6 C 1.552489 2.166262 2.158861 2.534919 2.863337 7 H 2.161203 3.050319 2.513885 2.714044 2.608937 8 H 2.168404 2.534173 2.419596 3.456627 3.802615 9 C 2.532702 2.728982 3.451026 3.090256 3.554094 10 H 2.830871 3.078395 3.846257 2.830117 3.239929 11 C 3.586772 3.511891 4.432152 4.332470 4.862827 12 H 3.901959 3.769030 4.559631 4.929183 5.461623 13 H 4.457705 4.298520 5.382641 4.999881 5.546993 14 C 2.507284 2.640807 3.204641 1.316590 2.073654 15 H 3.488016 3.711660 4.105080 2.092641 2.417775 16 H 2.766820 2.454013 3.524700 2.092731 3.043008 6 7 8 9 10 6 C 0.000000 7 H 1.087315 0.000000 8 H 1.084302 1.750980 0.000000 9 C 1.507563 2.135194 2.135554 0.000000 10 H 2.196295 2.555532 3.071163 1.075189 0.000000 11 C 2.501677 3.186474 2.624347 1.316428 2.073957 12 H 2.761180 3.486415 2.434443 2.094601 3.043910 13 H 3.483461 4.096687 3.695890 2.091905 2.419066 14 C 3.569226 3.892850 4.489340 3.695750 3.184598 15 H 4.446648 4.597202 5.428523 4.489449 3.798469 16 H 3.865281 4.436401 4.658340 3.807972 3.390372 11 12 13 14 15 11 C 0.000000 12 H 1.074827 0.000000 13 H 1.073556 1.823767 0.000000 14 C 4.816988 5.537227 5.270539 0.000000 15 H 5.632202 6.435155 5.983989 1.073487 0.000000 16 H 4.722453 5.402465 5.093520 1.074524 1.824548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659685 0.917393 0.481549 2 1 0 -0.517113 0.485159 1.464918 3 1 0 -1.011825 1.936849 0.613794 4 6 0 -1.693437 0.134179 -0.288891 5 1 0 -1.947749 0.534416 -1.256283 6 6 0 0.703096 0.959805 -0.260913 7 1 0 0.537343 1.328565 -1.270267 8 1 0 1.362456 1.661383 0.237829 9 6 0 1.350040 -0.400721 -0.317299 10 1 0 0.767336 -1.170859 -0.789924 11 6 0 2.534677 -0.685927 0.180973 12 1 0 3.141477 0.056038 0.667322 13 1 0 2.949438 -1.674529 0.124750 14 6 0 -2.273725 -0.969495 0.133693 15 1 0 -3.003208 -1.489091 -0.458124 16 1 0 -2.043956 -1.399345 1.091313 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9977751 1.9347616 1.6625191 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 217.7535099147 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) = -231.692657040 A.U. after 10 cycles Convg = 0.3964D-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 -0.000256359 0.000187474 0.000094229 2 1 0.000063512 0.000050361 -0.000009046 3 1 -0.000074072 -0.000034822 -0.000040403 4 6 0.000075373 -0.000412927 0.000363881 5 1 -0.000028248 -0.000005000 0.000135420 6 6 -0.000335203 -0.000090676 -0.000447072 7 1 -0.000037138 -0.000002464 0.000055177 8 1 0.000174717 0.000126297 0.000072903 9 6 0.000575374 0.000326420 0.000151235 10 1 0.000067979 0.000110096 -0.000152065 11 6 -0.000006012 0.000042672 0.000123751 12 1 -0.000096785 -0.000072190 -0.000111023 13 1 -0.000044268 -0.000153000 -0.000010882 14 6 0.000137814 -0.000126175 -0.000062594 15 1 -0.000065639 -0.000016778 -0.000117879 16 1 -0.000151046 0.000070713 -0.000045631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575374 RMS 0.000175967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000508445 RMS 0.000159647 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 7 8 9 10 11 12 DE= -1.02D-05 DEPred=-9.92D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 5.76D-02 DXNew= 1.4688D+00 1.7270D-01 Trust test= 1.03D+00 RLast= 5.76D-02 DXMaxT set to 8.73D-01 ITU= 1 1 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00199 0.00245 0.00365 0.01483 0.01751 Eigenvalues --- 0.02699 0.02770 0.03046 0.03581 0.04176 Eigenvalues --- 0.04598 0.05306 0.05406 0.09296 0.09476 Eigenvalues --- 0.12730 0.12962 0.14907 0.15856 0.15997 Eigenvalues --- 0.16033 0.16074 0.16242 0.18951 0.21022 Eigenvalues --- 0.22356 0.24429 0.29411 0.29774 0.36578 Eigenvalues --- 0.37076 0.37157 0.37211 0.37228 0.37231 Eigenvalues --- 0.37236 0.37276 0.37400 0.37616 0.47716 Eigenvalues --- 0.54006 0.59943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.87327412D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89294 0.41676 -0.22658 -0.06459 -0.01853 Iteration 1 RMS(Cart)= 0.00446045 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04769 0.00004 0.00002 0.00007 0.00009 2.04777 R2 2.05345 0.00008 -0.00009 0.00025 0.00016 2.05361 R3 2.85070 0.00051 -0.00021 0.00101 0.00080 2.85150 R4 2.93378 0.00050 -0.00015 0.00075 0.00060 2.93438 R5 2.03592 -0.00009 0.00003 -0.00015 -0.00012 2.03580 R6 2.48799 -0.00020 -0.00014 -0.00010 -0.00024 2.48775 R7 2.05473 -0.00003 0.00002 0.00004 0.00006 2.05479 R8 2.04903 0.00003 0.00006 0.00003 0.00008 2.04912 R9 2.84888 0.00051 -0.00020 0.00102 0.00082 2.84970 R10 2.03181 -0.00010 0.00007 -0.00015 -0.00008 2.03173 R11 2.48769 -0.00023 -0.00011 -0.00023 -0.00033 2.48736 R12 2.03113 0.00000 -0.00003 0.00003 0.00000 2.03113 R13 2.02873 -0.00005 0.00005 -0.00011 -0.00006 2.02866 R14 2.02860 -0.00001 0.00000 0.00000 0.00000 2.02860 R15 2.03056 -0.00004 0.00000 -0.00006 -0.00006 2.03050 A1 1.88223 0.00008 -0.00030 0.00036 0.00005 1.88228 A2 1.92469 -0.00006 -0.00016 0.00006 -0.00010 1.92458 A3 1.90647 -0.00017 0.00040 -0.00058 -0.00017 1.90630 A4 1.90411 -0.00016 -0.00017 -0.00016 -0.00033 1.90378 A5 1.89340 -0.00010 -0.00006 -0.00012 -0.00018 1.89322 A6 1.95139 0.00040 0.00028 0.00044 0.00072 1.95211 A7 2.01249 -0.00004 -0.00004 -0.00008 -0.00011 2.01238 A8 2.18137 0.00021 -0.00001 0.00062 0.00060 2.18197 A9 2.08931 -0.00017 0.00006 -0.00054 -0.00048 2.08882 A10 1.89589 -0.00014 0.00001 0.00015 0.00016 1.89605 A11 1.90868 -0.00005 -0.00004 -0.00007 -0.00011 1.90857 A12 1.94973 0.00040 0.00072 0.00032 0.00104 1.95077 A13 1.87575 0.00010 -0.00037 0.00062 0.00025 1.87600 A14 1.91428 -0.00001 -0.00045 0.00063 0.00018 1.91445 A15 1.91790 -0.00031 0.00009 -0.00161 -0.00152 1.91637 A16 2.01561 0.00015 -0.00019 0.00044 0.00024 2.01586 A17 2.17430 -0.00008 0.00019 -0.00023 -0.00004 2.17427 A18 2.09312 -0.00007 0.00002 -0.00019 -0.00016 2.09296 A19 2.12910 -0.00007 0.00020 -0.00036 -0.00016 2.12895 A20 2.12627 -0.00012 0.00016 -0.00065 -0.00049 2.12578 A21 2.02781 0.00018 -0.00036 0.00101 0.00065 2.02846 A22 2.12741 -0.00009 0.00006 -0.00042 -0.00036 2.12704 A23 2.12604 -0.00009 0.00027 -0.00055 -0.00029 2.12575 A24 2.02974 0.00018 -0.00032 0.00097 0.00064 2.03039 D1 3.07245 -0.00003 0.00196 -0.00347 -0.00151 3.07094 D2 -0.07537 -0.00001 0.00269 -0.00255 0.00014 -0.07522 D3 1.00827 0.00000 0.00254 -0.00385 -0.00131 1.00696 D4 -2.13954 0.00002 0.00327 -0.00293 0.00034 -2.13920 D5 -1.08599 -0.00002 0.00255 -0.00387 -0.00131 -1.08731 D6 2.04938 0.00000 0.00328 -0.00294 0.00034 2.04972 D7 3.07205 0.00007 0.00043 -0.00126 -0.00083 3.07122 D8 -1.16880 0.00008 -0.00003 -0.00047 -0.00050 -1.16930 D9 0.95824 -0.00008 0.00053 -0.00235 -0.00182 0.95642 D10 -1.16368 0.00002 0.00026 -0.00122 -0.00097 -1.16465 D11 0.87866 0.00003 -0.00020 -0.00044 -0.00064 0.87802 D12 3.00569 -0.00013 0.00036 -0.00232 -0.00195 3.00374 D13 0.93685 0.00000 0.00017 -0.00123 -0.00106 0.93580 D14 2.97919 0.00001 -0.00029 -0.00044 -0.00073 2.97846 D15 -1.17696 -0.00015 0.00028 -0.00232 -0.00205 -1.17901 D16 -3.13903 -0.00002 -0.00123 -0.00020 -0.00143 -3.14047 D17 0.00402 0.00008 0.00009 0.00117 0.00125 0.00527 D18 -0.00391 0.00001 -0.00047 0.00076 0.00029 -0.00362 D19 3.13914 0.00010 0.00085 0.00213 0.00298 -3.14108 D20 1.01252 0.00006 -0.00343 0.00037 -0.00306 1.00946 D21 -2.11043 0.00000 -0.00502 -0.00111 -0.00613 -2.11656 D22 -1.09058 -0.00001 -0.00360 -0.00045 -0.00406 -1.09464 D23 2.06965 -0.00007 -0.00519 -0.00193 -0.00713 2.06252 D24 3.13424 0.00005 -0.00293 -0.00062 -0.00356 3.13068 D25 0.01128 -0.00001 -0.00452 -0.00210 -0.00663 0.00466 D26 -0.01056 -0.00006 0.00043 -0.00068 -0.00025 -0.01081 D27 3.13043 0.00006 0.00177 0.00086 0.00263 3.13307 D28 -3.13274 -0.00013 -0.00123 -0.00223 -0.00346 -3.13619 D29 0.00825 -0.00001 0.00012 -0.00069 -0.00057 0.00768 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.018758 0.001800 NO RMS Displacement 0.004456 0.001200 NO Predicted change in Energy=-3.044146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647060 -0.096140 -0.077340 2 1 0 -2.361579 0.509887 0.774422 3 1 0 -3.721956 -0.002823 -0.207186 4 6 0 -2.304367 -1.544180 0.172983 5 1 0 -2.616228 -2.230756 -0.596384 6 6 0 -1.948199 0.451167 -1.351410 7 1 0 -2.183401 -0.205136 -2.185837 8 1 0 -2.346120 1.432149 -1.586230 9 6 0 -0.452695 0.534958 -1.176758 10 1 0 0.037025 -0.389810 -0.929949 11 6 0 0.251722 1.641118 -1.289571 12 1 0 -0.204186 2.584283 -1.530072 13 1 0 1.315853 1.650989 -1.148228 14 6 0 -1.667531 -1.997560 1.232211 15 1 0 -1.448641 -3.040879 1.358487 16 1 0 -1.341565 -1.343433 2.019863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083635 0.000000 3 H 1.086724 1.754152 0.000000 4 C 1.508947 2.141073 2.128348 0.000000 5 H 2.197031 3.074912 2.517497 1.077298 0.000000 6 C 1.552806 2.166447 2.159067 2.536146 2.865142 7 H 2.161624 3.050596 2.514585 2.715088 2.610907 8 H 2.168635 2.534459 2.419469 3.457615 3.803896 9 C 2.534214 2.729756 3.452150 3.094076 3.559057 10 H 2.831518 3.076952 3.847347 2.833927 3.246552 11 C 3.590335 3.516972 4.434435 4.338061 4.867963 12 H 3.906754 3.777321 4.562658 4.935115 5.465741 13 H 4.461383 4.303743 5.385180 5.006065 5.552814 14 C 2.507947 2.641697 3.204917 1.316463 2.073202 15 H 3.488452 3.712483 4.104763 2.092318 2.416833 16 H 2.767366 2.454861 3.524661 2.092427 3.042508 6 7 8 9 10 6 C 0.000000 7 H 1.087346 0.000000 8 H 1.084347 1.751202 0.000000 9 C 1.507997 2.135725 2.134871 0.000000 10 H 2.196813 2.557665 3.070769 1.075146 0.000000 11 C 2.501892 3.184615 2.623063 1.316252 2.073667 12 H 2.761102 3.482553 2.432786 2.094354 3.043610 13 H 3.483517 4.094705 3.694561 2.091435 2.418245 14 C 3.570733 3.893835 4.490767 3.700352 3.188307 15 H 4.448313 4.598211 5.429992 4.495108 3.804249 16 H 3.867049 4.437602 4.660138 3.812719 3.392830 11 12 13 14 15 11 C 0.000000 12 H 1.074827 0.000000 13 H 1.073522 1.824105 0.000000 14 C 4.825236 5.546609 5.280055 0.000000 15 H 5.641325 6.444757 5.994971 1.073487 0.000000 16 H 4.732701 5.415036 5.105412 1.074492 1.824886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660519 0.917072 0.480636 2 1 0 -0.518885 0.485698 1.464568 3 1 0 -1.011886 1.937053 0.611591 4 6 0 -1.695246 0.134012 -0.289480 5 1 0 -1.949707 0.534321 -1.256731 6 6 0 0.703200 0.957828 -0.260858 7 1 0 0.538598 1.324871 -1.271059 8 1 0 1.362372 1.659899 0.237536 9 6 0 1.351862 -0.402495 -0.313912 10 1 0 0.769340 -1.175097 -0.782625 11 6 0 2.539112 -0.683693 0.179936 12 1 0 3.147211 0.061564 0.659580 13 1 0 2.955502 -1.671593 0.124070 14 6 0 -2.277499 -0.968316 0.133521 15 1 0 -3.008251 -1.486285 -0.458157 16 1 0 -2.049751 -1.396882 1.092163 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0158874 1.9295452 1.6590494 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 217.6812930704 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) = -231.692659994 A.U. after 9 cycles Convg = 0.4452D-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 -0.000112741 0.000105373 0.000091848 2 1 0.000043781 0.000031959 -0.000021662 3 1 -0.000001354 -0.000033552 -0.000032214 4 6 -0.000094651 -0.000193140 0.000111583 5 1 0.000028963 0.000007286 0.000021853 6 6 -0.000187370 -0.000003647 -0.000291711 7 1 -0.000000717 0.000007072 0.000089217 8 1 0.000056033 0.000053548 0.000054299 9 6 0.000239418 -0.000055522 0.000024993 10 1 0.000039044 0.000064094 -0.000021040 11 6 0.000068905 0.000138211 -0.000062314 12 1 -0.000056951 -0.000027828 0.000017825 13 1 -0.000030598 -0.000064033 0.000043230 14 6 0.000016084 -0.000088030 0.000111283 15 1 0.000002081 0.000011501 -0.000088162 16 1 -0.000009928 0.000046706 -0.000049027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291711 RMS 0.000088288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000261028 RMS 0.000069909 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 7 8 9 10 11 12 13 DE= -2.95D-06 DEPred=-3.04D-06 R= 9.70D-01 SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.4688D+00 4.5687D-02 Trust test= 9.70D-01 RLast= 1.52D-02 DXMaxT set to 8.73D-01 ITU= 1 1 1 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00232 0.00236 0.00358 0.01517 0.01766 Eigenvalues --- 0.02689 0.02764 0.03069 0.04163 0.04272 Eigenvalues --- 0.04605 0.05385 0.05422 0.09352 0.09609 Eigenvalues --- 0.12785 0.12887 0.14790 0.15800 0.15966 Eigenvalues --- 0.16023 0.16031 0.16155 0.19369 0.20771 Eigenvalues --- 0.22290 0.23776 0.28812 0.29766 0.35743 Eigenvalues --- 0.37044 0.37184 0.37212 0.37214 0.37231 Eigenvalues --- 0.37250 0.37259 0.37445 0.37579 0.38345 Eigenvalues --- 0.54090 0.61110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.57173488D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37595 -0.22891 -0.46095 0.25566 0.05825 Iteration 1 RMS(Cart)= 0.00312604 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04777 0.00001 0.00004 -0.00001 0.00003 2.04781 R2 2.05361 0.00000 0.00015 -0.00016 -0.00001 2.05360 R3 2.85150 0.00021 0.00058 -0.00015 0.00043 2.85193 R4 2.93438 0.00022 0.00024 0.00042 0.00067 2.93505 R5 2.03580 -0.00003 -0.00006 0.00001 -0.00005 2.03574 R6 2.48775 -0.00001 0.00010 -0.00013 -0.00003 2.48773 R7 2.05479 -0.00007 0.00002 -0.00026 -0.00024 2.05455 R8 2.04912 0.00002 0.00002 0.00002 0.00004 2.04916 R9 2.84970 0.00026 0.00055 0.00027 0.00082 2.85052 R10 2.03173 -0.00004 -0.00008 -0.00001 -0.00009 2.03164 R11 2.48736 0.00003 0.00002 0.00006 0.00009 2.48744 R12 2.03113 0.00000 0.00004 -0.00006 -0.00002 2.03111 R13 2.02866 -0.00003 -0.00007 -0.00001 -0.00008 2.02859 R14 2.02860 -0.00002 0.00000 -0.00008 -0.00008 2.02852 R15 2.03050 -0.00001 0.00000 -0.00001 -0.00001 2.03048 A1 1.88228 0.00005 0.00026 0.00013 0.00039 1.88268 A2 1.92458 -0.00001 0.00010 0.00008 0.00018 1.92477 A3 1.90630 -0.00010 -0.00040 0.00007 -0.00033 1.90597 A4 1.90378 -0.00008 0.00022 -0.00054 -0.00033 1.90345 A5 1.89322 -0.00004 -0.00024 0.00006 -0.00018 1.89304 A6 1.95211 0.00017 0.00006 0.00020 0.00026 1.95237 A7 2.01238 -0.00001 -0.00007 0.00001 -0.00007 2.01231 A8 2.18197 0.00006 0.00025 -0.00012 0.00014 2.18211 A9 2.08882 -0.00005 -0.00019 0.00011 -0.00008 2.08875 A10 1.89605 -0.00006 0.00006 0.00011 0.00017 1.89623 A11 1.90857 -0.00004 -0.00019 -0.00037 -0.00055 1.90802 A12 1.95077 0.00014 0.00001 0.00014 0.00015 1.95092 A13 1.87600 0.00005 0.00042 0.00019 0.00061 1.87660 A14 1.91445 0.00001 0.00041 0.00004 0.00045 1.91490 A15 1.91637 -0.00010 -0.00070 -0.00011 -0.00081 1.91557 A16 2.01586 0.00011 0.00024 0.00038 0.00062 2.01648 A17 2.17427 -0.00010 -0.00022 -0.00035 -0.00056 2.17371 A18 2.09296 -0.00002 -0.00003 -0.00003 -0.00006 2.09289 A19 2.12895 -0.00004 -0.00017 -0.00007 -0.00024 2.12871 A20 2.12578 -0.00005 -0.00032 -0.00008 -0.00040 2.12538 A21 2.02846 0.00009 0.00049 0.00016 0.00064 2.02910 A22 2.12704 -0.00006 -0.00014 -0.00032 -0.00045 2.12659 A23 2.12575 -0.00004 -0.00033 0.00010 -0.00023 2.12552 A24 2.03039 0.00009 0.00047 0.00022 0.00068 2.03107 D1 3.07094 0.00001 -0.00318 0.00138 -0.00181 3.06913 D2 -0.07522 -0.00001 -0.00359 0.00058 -0.00301 -0.07823 D3 1.00696 0.00001 -0.00370 0.00150 -0.00220 1.00476 D4 -2.13920 -0.00002 -0.00410 0.00071 -0.00340 -2.14260 D5 -1.08731 0.00000 -0.00358 0.00166 -0.00192 -1.08923 D6 2.04972 -0.00002 -0.00399 0.00086 -0.00312 2.04659 D7 3.07122 0.00002 -0.00073 -0.00071 -0.00144 3.06978 D8 -1.16930 0.00003 -0.00029 -0.00063 -0.00092 -1.17022 D9 0.95642 -0.00003 -0.00129 -0.00093 -0.00222 0.95420 D10 -1.16465 0.00001 -0.00077 -0.00049 -0.00126 -1.16590 D11 0.87802 0.00002 -0.00034 -0.00040 -0.00074 0.87728 D12 3.00374 -0.00005 -0.00133 -0.00070 -0.00204 3.00170 D13 0.93580 -0.00001 -0.00062 -0.00100 -0.00162 0.93418 D14 2.97846 0.00000 -0.00019 -0.00091 -0.00110 2.97736 D15 -1.17901 -0.00007 -0.00118 -0.00121 -0.00240 -1.18140 D16 -3.14047 0.00005 0.00099 0.00031 0.00130 -3.13917 D17 0.00527 0.00000 0.00046 0.00030 0.00077 0.00604 D18 -0.00362 0.00002 0.00056 -0.00051 0.00005 -0.00357 D19 -3.14108 -0.00003 0.00004 -0.00052 -0.00048 -3.14156 D20 1.00946 0.00003 0.00026 0.00490 0.00517 1.01463 D21 -2.11656 0.00004 0.00054 0.00505 0.00559 -2.11097 D22 -1.09464 0.00000 -0.00010 0.00464 0.00454 -1.09010 D23 2.06252 0.00001 0.00018 0.00479 0.00497 2.06749 D24 3.13068 -0.00001 -0.00044 0.00446 0.00402 3.13470 D25 0.00466 0.00000 -0.00016 0.00460 0.00444 0.00910 D26 -0.01081 0.00001 -0.00009 -0.00001 -0.00009 -0.01091 D27 3.13307 -0.00003 -0.00062 -0.00023 -0.00085 3.13222 D28 -3.13619 0.00002 0.00020 0.00014 0.00034 -3.13585 D29 0.00768 -0.00002 -0.00034 -0.00007 -0.00041 0.00727 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.010197 0.001800 NO RMS Displacement 0.003126 0.001200 NO Predicted change in Energy=-8.032199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.646805 -0.095605 -0.077685 2 1 0 -2.359801 0.511111 0.773094 3 1 0 -3.721594 -0.000918 -0.207367 4 6 0 -2.306523 -1.544175 0.174237 5 1 0 -2.621625 -2.231268 -0.593307 6 6 0 -1.947578 0.449428 -1.352960 7 1 0 -2.182830 -0.208043 -2.186288 8 1 0 -2.345182 1.430343 -1.588698 9 6 0 -0.451703 0.534179 -1.178194 10 1 0 0.039520 -0.390501 -0.934265 11 6 0 0.250963 1.641865 -1.287423 12 1 0 -0.206711 2.584983 -1.524692 13 1 0 1.314965 1.652652 -1.145485 14 6 0 -1.667081 -1.997182 1.232034 15 1 0 -1.449410 -3.040701 1.358414 16 1 0 -1.337535 -1.342336 2.017586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083652 0.000000 3 H 1.086718 1.754411 0.000000 4 C 1.509176 2.141418 2.128307 0.000000 5 H 2.197170 3.075101 2.516614 1.077270 0.000000 6 C 1.553159 2.166527 2.159242 2.536853 2.866626 7 H 2.161971 3.050647 2.515318 2.715258 2.612196 8 H 2.168560 2.534416 2.418903 3.457917 3.804552 9 C 2.534999 2.729267 3.452684 3.096608 3.563475 10 H 2.834967 3.079728 3.850473 2.839658 3.253670 11 C 3.588778 3.512894 4.432434 4.339128 4.871829 12 H 3.903004 3.770486 4.558139 4.934117 5.467684 13 H 4.460069 4.299763 5.383427 5.007648 5.557560 14 C 2.508231 2.642352 3.205928 1.316449 2.073119 15 H 3.488513 3.713055 4.105456 2.092010 2.416295 16 H 2.767434 2.455413 3.526125 2.092275 3.042343 6 7 8 9 10 6 C 0.000000 7 H 1.087220 0.000000 8 H 1.084368 1.751508 0.000000 9 C 1.508433 2.136340 2.134687 0.000000 10 H 2.197578 2.557282 3.070922 1.075097 0.000000 11 C 2.501956 3.186450 2.622113 1.316298 2.073630 12 H 2.760563 3.484788 2.431121 2.094249 3.043475 13 H 3.483530 4.096343 3.693580 2.091212 2.417818 14 C 3.570263 3.892550 4.490466 3.700559 3.191672 15 H 4.447552 4.596386 5.429374 4.495505 3.807473 16 H 3.865637 4.435505 4.659226 3.810383 3.393479 11 12 13 14 15 11 C 0.000000 12 H 1.074818 0.000000 13 H 1.073482 1.824428 0.000000 14 C 4.823819 5.543326 5.278872 0.000000 15 H 5.640758 6.442432 5.994901 1.073445 0.000000 16 H 4.727776 5.408358 5.100071 1.074484 1.825231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659901 0.916398 0.481828 2 1 0 -0.516276 0.483246 1.464708 3 1 0 -1.010544 1.936346 0.614909 4 6 0 -1.696850 0.135223 -0.287660 5 1 0 -1.954366 0.538476 -1.252845 6 6 0 0.702778 0.957877 -0.262274 7 1 0 0.536454 1.325254 -1.271937 8 1 0 1.362414 1.659662 0.235956 9 6 0 1.352607 -0.402334 -0.316281 10 1 0 0.772410 -1.174729 -0.788097 11 6 0 2.538535 -0.683243 0.181018 12 1 0 3.144053 0.061903 0.664070 13 1 0 2.955490 -1.670856 0.125063 14 6 0 -2.276554 -0.969329 0.132990 15 1 0 -3.008027 -1.485881 -0.458959 16 1 0 -2.045303 -1.400972 1.089402 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0112236 1.9295599 1.6591958 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 217.6617539184 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) = -231.692661162 A.U. after 9 cycles Convg = 0.4363D-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 -0.000046574 -0.000002985 0.000025518 2 1 0.000010786 0.000003935 -0.000026295 3 1 0.000003773 0.000011157 -0.000012934 4 6 0.000009648 -0.000019157 -0.000008303 5 1 0.000001889 0.000001158 0.000012039 6 6 -0.000012593 0.000037386 -0.000053746 7 1 -0.000002301 0.000002793 0.000035423 8 1 0.000019488 0.000008073 0.000005546 9 6 0.000004317 -0.000031312 -0.000004425 10 1 0.000006996 0.000014567 -0.000005429 11 6 -0.000001828 0.000020957 0.000002887 12 1 -0.000003182 -0.000012742 -0.000004388 13 1 0.000000340 -0.000000410 0.000009988 14 6 -0.000004217 -0.000027329 0.000047534 15 1 0.000009467 -0.000004831 -0.000004814 16 1 0.000003992 -0.000001262 -0.000018600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053746 RMS 0.000018485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058691 RMS 0.000014699 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 7 8 9 10 11 12 13 14 DE= -1.17D-06 DEPred=-8.03D-07 R= 1.45D+00 SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.4688D+00 4.3895D-02 Trust test= 1.45D+00 RLast= 1.46D-02 DXMaxT set to 8.73D-01 ITU= 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00205 0.00240 0.00364 0.01526 0.01821 Eigenvalues --- 0.02699 0.02780 0.03071 0.04038 0.04368 Eigenvalues --- 0.04757 0.05319 0.05421 0.09324 0.09538 Eigenvalues --- 0.12733 0.12945 0.14409 0.15866 0.16003 Eigenvalues --- 0.16020 0.16072 0.16135 0.19566 0.21186 Eigenvalues --- 0.21688 0.23880 0.29261 0.29837 0.32786 Eigenvalues --- 0.36809 0.37150 0.37195 0.37219 0.37231 Eigenvalues --- 0.37243 0.37258 0.37315 0.37492 0.37814 Eigenvalues --- 0.54109 0.61525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.49922423D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13581 -0.13025 -0.01538 -0.01990 0.02971 Iteration 1 RMS(Cart)= 0.00104178 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04781 -0.00002 0.00001 -0.00006 -0.00005 2.04775 R2 2.05360 0.00000 0.00001 -0.00002 -0.00002 2.05358 R3 2.85193 0.00006 0.00011 0.00005 0.00016 2.85209 R4 2.93505 0.00003 0.00015 0.00002 0.00017 2.93522 R5 2.03574 -0.00001 -0.00001 -0.00001 -0.00003 2.03572 R6 2.48773 0.00004 0.00001 0.00004 0.00005 2.48778 R7 2.05455 -0.00003 -0.00004 -0.00007 -0.00011 2.05444 R8 2.04916 0.00000 0.00001 -0.00002 -0.00001 2.04915 R9 2.85052 0.00001 0.00015 -0.00011 0.00004 2.85056 R10 2.03164 -0.00001 -0.00003 -0.00001 -0.00004 2.03160 R11 2.48744 0.00000 0.00002 -0.00002 0.00000 2.48745 R12 2.03111 -0.00001 0.00000 -0.00004 -0.00003 2.03108 R13 2.02859 0.00000 -0.00002 0.00002 0.00000 2.02859 R14 2.02852 0.00001 -0.00002 0.00003 0.00001 2.02853 R15 2.03048 -0.00001 0.00001 -0.00005 -0.00004 2.03044 A1 1.88268 0.00001 0.00010 0.00001 0.00012 1.88279 A2 1.92477 0.00000 0.00003 0.00002 0.00004 1.92481 A3 1.90597 -0.00003 -0.00011 -0.00020 -0.00030 1.90566 A4 1.90345 0.00000 0.00004 0.00009 0.00013 1.90358 A5 1.89304 -0.00002 -0.00008 0.00000 -0.00008 1.89296 A6 1.95237 0.00003 0.00002 0.00007 0.00009 1.95246 A7 2.01231 -0.00001 0.00000 -0.00002 -0.00002 2.01230 A8 2.18211 0.00002 -0.00003 0.00012 0.00009 2.18220 A9 2.08875 -0.00002 0.00003 -0.00010 -0.00007 2.08867 A10 1.89623 -0.00002 0.00004 -0.00015 -0.00011 1.89612 A11 1.90802 0.00001 -0.00012 0.00015 0.00003 1.90805 A12 1.95092 0.00000 0.00000 -0.00011 -0.00012 1.95080 A13 1.87660 0.00001 0.00015 0.00005 0.00020 1.87681 A14 1.91490 0.00001 0.00010 0.00006 0.00017 1.91507 A15 1.91557 -0.00002 -0.00016 0.00000 -0.00015 1.91541 A16 2.01648 0.00003 0.00013 0.00007 0.00020 2.01668 A17 2.17371 -0.00003 -0.00016 -0.00003 -0.00019 2.17352 A18 2.09289 0.00000 0.00002 -0.00004 -0.00002 2.09288 A19 2.12871 -0.00001 -0.00006 -0.00004 -0.00009 2.12861 A20 2.12538 0.00000 -0.00006 0.00007 0.00000 2.12538 A21 2.02910 0.00001 0.00012 -0.00003 0.00009 2.02919 A22 2.12659 0.00000 -0.00004 0.00003 -0.00002 2.12657 A23 2.12552 -0.00001 -0.00009 0.00002 -0.00007 2.12545 A24 2.03107 0.00001 0.00013 -0.00005 0.00008 2.03116 D1 3.06913 0.00001 -0.00010 -0.00077 -0.00087 3.06826 D2 -0.07823 0.00001 -0.00039 -0.00040 -0.00079 -0.07902 D3 1.00476 -0.00001 -0.00027 -0.00085 -0.00111 1.00365 D4 -2.14260 -0.00001 -0.00055 -0.00048 -0.00104 -2.14363 D5 -1.08923 -0.00001 -0.00021 -0.00095 -0.00116 -1.09039 D6 2.04659 -0.00001 -0.00049 -0.00059 -0.00108 2.04551 D7 3.06978 0.00000 0.00021 -0.00021 0.00000 3.06978 D8 -1.17022 0.00001 0.00034 -0.00015 0.00019 -1.17003 D9 0.95420 0.00000 0.00006 -0.00012 -0.00006 0.95414 D10 -1.16590 -0.00001 0.00024 -0.00031 -0.00007 -1.16597 D11 0.87728 0.00000 0.00037 -0.00024 0.00013 0.87741 D12 3.00170 -0.00001 0.00008 -0.00021 -0.00013 3.00157 D13 0.93418 0.00000 0.00024 -0.00015 0.00009 0.93427 D14 2.97736 0.00001 0.00037 -0.00009 0.00029 2.97765 D15 -1.18140 0.00000 0.00009 -0.00006 0.00003 -1.18137 D16 -3.13917 0.00001 0.00036 -0.00015 0.00021 -3.13896 D17 0.00604 -0.00001 0.00017 -0.00043 -0.00026 0.00578 D18 -0.00357 0.00001 0.00006 0.00023 0.00029 -0.00329 D19 -3.14156 -0.00001 -0.00013 -0.00005 -0.00018 3.14145 D20 1.01463 -0.00001 0.00091 0.00038 0.00129 1.01592 D21 -2.11097 0.00000 0.00108 0.00053 0.00162 -2.10935 D22 -1.09010 0.00001 0.00079 0.00060 0.00139 -1.08871 D23 2.06749 0.00001 0.00097 0.00075 0.00172 2.06921 D24 3.13470 0.00000 0.00064 0.00050 0.00114 3.13584 D25 0.00910 0.00000 0.00082 0.00065 0.00147 0.01057 D26 -0.01091 -0.00001 -0.00014 -0.00040 -0.00054 -0.01145 D27 3.13222 -0.00001 -0.00025 -0.00015 -0.00041 3.13181 D28 -3.13585 0.00000 0.00004 -0.00024 -0.00020 -3.13605 D29 0.00727 -0.00001 -0.00007 0.00000 -0.00007 0.00721 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003455 0.001800 NO RMS Displacement 0.001042 0.001200 YES Predicted change in Energy=-6.570318D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.646956 -0.095468 -0.077997 2 1 0 -2.359650 0.511579 0.772410 3 1 0 -3.721709 -0.000527 -0.207728 4 6 0 -2.306882 -1.544078 0.174477 5 1 0 -2.623046 -2.231517 -0.592300 6 6 0 -1.947615 0.449154 -1.353495 7 1 0 -2.183052 -0.208519 -2.186537 8 1 0 -2.344890 1.430161 -1.589382 9 6 0 -0.451725 0.533700 -1.178580 10 1 0 0.039651 -0.391115 -0.935566 11 6 0 0.250713 1.641675 -1.286360 12 1 0 -0.207174 2.584862 -1.522863 13 1 0 1.314667 1.652563 -1.144056 14 6 0 -1.666528 -1.996776 1.231887 15 1 0 -1.448960 -3.040294 1.358493 16 1 0 -1.335774 -1.341566 2.016598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083625 0.000000 3 H 1.086709 1.754458 0.000000 4 C 1.509259 2.141502 2.128465 0.000000 5 H 2.197222 3.075124 2.516401 1.077255 0.000000 6 C 1.553250 2.166366 2.159260 2.537073 2.867337 7 H 2.161927 3.050425 2.515236 2.715407 2.612987 8 H 2.168657 2.534181 2.418981 3.458141 3.805184 9 C 2.534990 2.728925 3.452643 3.096697 3.564377 10 H 2.835611 3.080371 3.850991 2.840376 3.254976 11 C 3.588077 3.511360 4.431750 4.338704 4.872558 12 H 3.901839 3.768280 4.556947 4.933344 5.468079 13 H 4.459434 4.298289 5.382796 5.007260 5.558425 14 C 2.508387 2.642609 3.206442 1.316475 2.073087 15 H 3.488653 3.713307 4.105925 2.092030 2.416235 16 H 2.767541 2.455702 3.526853 2.092241 3.042274 6 7 8 9 10 6 C 0.000000 7 H 1.087163 0.000000 8 H 1.084363 1.751587 0.000000 9 C 1.508453 2.136436 2.134590 0.000000 10 H 2.197713 2.557083 3.070921 1.075076 0.000000 11 C 2.501852 3.186965 2.621777 1.316299 2.073605 12 H 2.760266 3.485331 2.430553 2.094183 3.043399 13 H 3.483467 4.096880 3.693255 2.091217 2.417799 14 C 3.570124 3.892336 4.490393 3.699920 3.191715 15 H 4.447447 4.596202 5.429330 4.494958 3.807469 16 H 3.865042 4.434863 4.658742 3.808848 3.392701 11 12 13 14 15 11 C 0.000000 12 H 1.074801 0.000000 13 H 1.073483 1.824466 0.000000 14 C 4.822417 5.541639 5.277338 0.000000 15 H 5.639589 6.441011 5.993604 1.073450 0.000000 16 H 4.725060 5.405401 5.096997 1.074462 1.825264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659671 0.916479 0.482098 2 1 0 -0.515391 0.482954 1.464687 3 1 0 -1.010110 1.936422 0.615684 4 6 0 -1.697056 0.135495 -0.287161 5 1 0 -1.955780 0.539616 -1.251644 6 6 0 0.702814 0.958148 -0.262538 7 1 0 0.536025 1.325872 -1.271936 8 1 0 1.362757 1.659572 0.235784 9 6 0 1.352464 -0.402150 -0.317093 10 1 0 0.772690 -1.174198 -0.789948 11 6 0 2.537812 -0.683503 0.181340 12 1 0 3.142909 0.061389 0.665272 13 1 0 2.954663 -1.671160 0.125353 14 6 0 -2.275856 -0.969789 0.132891 15 1 0 -3.007518 -1.486156 -0.458997 16 1 0 -2.043281 -1.402391 1.088524 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075037 1.9302329 1.6595830 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 217.6642189139 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) = -231.692661222 A.U. after 8 cycles Convg = 0.6022D-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 0.000000077 0.000002357 0.000006857 2 1 -0.000001689 -0.000000340 0.000005358 3 1 0.000001968 -0.000000420 0.000000864 4 6 -0.000006976 0.000002584 -0.000001753 5 1 0.000001384 -0.000001311 -0.000001280 6 6 0.000009177 -0.000007357 -0.000005174 7 1 -0.000000855 0.000000157 -0.000006092 8 1 -0.000002013 -0.000002878 0.000003642 9 6 -0.000010458 -0.000007734 0.000000436 10 1 -0.000000810 -0.000000738 0.000002186 11 6 0.000007500 0.000000434 -0.000010515 12 1 0.000001391 0.000005935 0.000005296 13 1 -0.000000593 0.000004565 0.000001905 14 6 0.000004120 0.000004962 -0.000010081 15 1 -0.000001195 0.000000438 0.000002516 16 1 -0.000001029 -0.000000654 0.000005834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010515 RMS 0.000004565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013905 RMS 0.000003351 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 7 8 9 10 11 12 13 14 15 DE= -6.00D-08 DEPred=-6.57D-08 R= 9.13D-01 Trust test= 9.13D-01 RLast= 4.49D-03 DXMaxT set to 8.73D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00197 0.00248 0.00359 0.01513 0.01851 Eigenvalues --- 0.02672 0.02817 0.03155 0.03892 0.04365 Eigenvalues --- 0.04744 0.05378 0.05432 0.09386 0.09490 Eigenvalues --- 0.12805 0.13191 0.14566 0.15800 0.15998 Eigenvalues --- 0.16028 0.16075 0.16109 0.19401 0.21187 Eigenvalues --- 0.21987 0.24103 0.28981 0.30034 0.32543 Eigenvalues --- 0.36873 0.37159 0.37202 0.37223 0.37231 Eigenvalues --- 0.37253 0.37256 0.37462 0.37587 0.37853 Eigenvalues --- 0.54653 0.60522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.83029468D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81330 0.22856 -0.05754 0.00892 0.00677 Iteration 1 RMS(Cart)= 0.00015300 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04775 0.00000 0.00001 0.00000 0.00001 2.04776 R2 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R3 2.85209 -0.00001 -0.00002 0.00001 -0.00001 2.85207 R4 2.93522 0.00001 0.00000 0.00002 0.00002 2.93523 R5 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R6 2.48778 0.00000 -0.00001 0.00000 0.00000 2.48777 R7 2.05444 0.00000 0.00001 0.00000 0.00001 2.05445 R8 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04914 R9 2.85056 0.00000 0.00002 -0.00003 -0.00001 2.85055 R10 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R11 2.48745 0.00001 0.00001 0.00001 0.00002 2.48746 R12 2.03108 0.00000 0.00001 0.00000 0.00001 2.03109 R13 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R14 2.02853 0.00000 -0.00001 0.00001 0.00000 2.02853 R15 2.03044 0.00000 0.00001 0.00000 0.00001 2.03045 A1 1.88279 0.00000 0.00000 -0.00001 -0.00001 1.88279 A2 1.92481 0.00000 0.00000 -0.00001 -0.00001 1.92481 A3 1.90566 0.00001 0.00004 0.00000 0.00003 1.90570 A4 1.90358 0.00000 -0.00001 0.00002 0.00000 1.90358 A5 1.89296 0.00000 0.00000 -0.00001 -0.00001 1.89296 A6 1.95246 -0.00001 -0.00002 0.00001 -0.00001 1.95245 A7 2.01230 0.00000 0.00000 0.00001 0.00001 2.01231 A8 2.18220 -0.00001 -0.00003 0.00002 -0.00002 2.18218 A9 2.08867 0.00000 0.00003 -0.00003 0.00000 2.08868 A10 1.89612 0.00000 0.00003 0.00001 0.00004 1.89615 A11 1.90805 -0.00001 -0.00004 -0.00001 -0.00005 1.90800 A12 1.95080 0.00000 0.00000 0.00001 0.00001 1.95081 A13 1.87681 0.00000 -0.00001 0.00000 -0.00001 1.87680 A14 1.91507 0.00000 -0.00001 0.00003 0.00002 1.91509 A15 1.91541 0.00000 0.00002 -0.00002 -0.00001 1.91540 A16 2.01668 0.00000 -0.00001 0.00000 -0.00001 2.01667 A17 2.17352 0.00000 0.00000 0.00001 0.00000 2.17352 A18 2.09288 0.00000 0.00001 -0.00001 0.00000 2.09288 A19 2.12861 0.00000 0.00001 0.00001 0.00001 2.12862 A20 2.12538 0.00000 -0.00001 0.00003 0.00002 2.12540 A21 2.02919 -0.00001 0.00000 -0.00003 -0.00003 2.02916 A22 2.12657 0.00000 -0.00001 0.00001 0.00001 2.12658 A23 2.12545 0.00000 0.00000 0.00001 0.00001 2.12547 A24 2.03116 0.00000 0.00001 -0.00003 -0.00002 2.03114 D1 3.06826 0.00000 0.00015 0.00003 0.00018 3.06844 D2 -0.07902 0.00000 0.00007 0.00006 0.00014 -0.07888 D3 1.00365 0.00000 0.00015 0.00004 0.00019 1.00384 D4 -2.14363 0.00000 0.00008 0.00007 0.00015 -2.14349 D5 -1.09039 0.00000 0.00018 0.00003 0.00021 -1.09018 D6 2.04551 0.00000 0.00010 0.00006 0.00017 2.04568 D7 3.06978 0.00000 0.00005 0.00004 0.00009 3.06987 D8 -1.17003 0.00000 0.00004 0.00004 0.00007 -1.16996 D9 0.95414 0.00000 0.00003 0.00000 0.00004 0.95417 D10 -1.16597 0.00000 0.00007 0.00002 0.00010 -1.16588 D11 0.87741 0.00000 0.00006 0.00002 0.00008 0.87748 D12 3.00157 0.00000 0.00006 -0.00002 0.00004 3.00161 D13 0.93427 0.00000 0.00004 0.00005 0.00008 0.93436 D14 2.97765 0.00000 0.00003 0.00004 0.00007 2.97772 D15 -1.18137 0.00000 0.00003 0.00000 0.00003 -1.18134 D16 -3.13896 0.00000 0.00003 -0.00007 -0.00004 -3.13900 D17 0.00578 0.00000 0.00007 0.00004 0.00011 0.00589 D18 -0.00329 0.00000 -0.00005 -0.00003 -0.00008 -0.00337 D19 3.14145 0.00000 -0.00001 0.00008 0.00007 3.14152 D20 1.01592 0.00000 0.00012 0.00004 0.00016 1.01608 D21 -2.10935 0.00000 0.00013 0.00009 0.00021 -2.10913 D22 -1.08871 0.00000 0.00009 0.00001 0.00010 -1.08861 D23 2.06921 0.00000 0.00009 0.00006 0.00015 2.06936 D24 3.13584 0.00000 0.00009 0.00001 0.00010 3.13594 D25 0.01057 0.00000 0.00010 0.00006 0.00015 0.01072 D26 -0.01145 0.00000 0.00007 0.00003 0.00010 -0.01134 D27 3.13181 0.00000 0.00000 -0.00010 -0.00010 3.13171 D28 -3.13605 0.00001 0.00008 0.00008 0.00016 -3.13589 D29 0.00721 0.00000 0.00000 -0.00005 -0.00005 0.00716 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.373126D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5093 -DE/DX = 0.0 ! ! R4 R(1,6) 1.5533 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3165 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5085 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8762 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2836 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.1865 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0669 -DE/DX = 0.0 ! ! A5 A(3,1,6) 108.4589 -DE/DX = 0.0 ! ! A6 A(4,1,6) 111.8675 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.296 -DE/DX = 0.0 ! ! A8 A(1,4,14) 125.0309 -DE/DX = 0.0 ! ! A9 A(5,4,14) 119.6722 -DE/DX = 0.0 ! ! A10 A(1,6,7) 108.6395 -DE/DX = 0.0 ! ! A11 A(1,6,8) 109.3231 -DE/DX = 0.0 ! ! A12 A(1,6,9) 111.7727 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.5331 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.7255 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.745 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5471 -DE/DX = 0.0 ! ! A17 A(6,9,11) 124.5333 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.9131 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.9605 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.7755 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.264 -DE/DX = 0.0 ! ! A22 A(4,14,15) 121.8437 -DE/DX = 0.0 ! ! A23 A(4,14,16) 121.7794 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3767 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 175.7986 -DE/DX = 0.0 ! ! D2 D(2,1,4,14) -4.5274 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 57.5049 -DE/DX = 0.0 ! ! D4 D(3,1,4,14) -122.8212 -DE/DX = 0.0 ! ! D5 D(6,1,4,5) -62.4748 -DE/DX = 0.0 ! ! D6 D(6,1,4,14) 117.1992 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 175.8853 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -67.0378 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.6679 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -66.8053 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 50.2717 -DE/DX = 0.0 ! ! D12 D(3,1,6,9) 171.9774 -DE/DX = 0.0 ! ! D13 D(4,1,6,7) 53.5298 -DE/DX = 0.0 ! ! D14 D(4,1,6,8) 170.6068 -DE/DX = 0.0 ! ! D15 D(4,1,6,9) -67.6875 -DE/DX = 0.0 ! ! D16 D(1,4,14,15) -179.8491 -DE/DX = 0.0 ! ! D17 D(1,4,14,16) 0.3312 -DE/DX = 0.0 ! ! D18 D(5,4,14,15) -0.1883 -DE/DX = 0.0 ! ! D19 D(5,4,14,16) 179.9919 -DE/DX = 0.0 ! ! D20 D(1,6,9,10) 58.2078 -DE/DX = 0.0 ! ! D21 D(1,6,9,11) -120.8568 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -62.3782 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) 118.5572 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 179.6701 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) 0.6055 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) -0.6558 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) 179.4393 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.6822 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.413 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.646956 -0.095468 -0.077997 2 1 0 -2.359650 0.511579 0.772410 3 1 0 -3.721709 -0.000527 -0.207728 4 6 0 -2.306882 -1.544078 0.174477 5 1 0 -2.623046 -2.231517 -0.592300 6 6 0 -1.947615 0.449154 -1.353495 7 1 0 -2.183052 -0.208519 -2.186537 8 1 0 -2.344890 1.430161 -1.589382 9 6 0 -0.451725 0.533700 -1.178580 10 1 0 0.039651 -0.391115 -0.935566 11 6 0 0.250713 1.641675 -1.286360 12 1 0 -0.207174 2.584862 -1.522863 13 1 0 1.314667 1.652563 -1.144056 14 6 0 -1.666528 -1.996776 1.231887 15 1 0 -1.448960 -3.040294 1.358493 16 1 0 -1.335774 -1.341566 2.016598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083625 0.000000 3 H 1.086709 1.754458 0.000000 4 C 1.509259 2.141502 2.128465 0.000000 5 H 2.197222 3.075124 2.516401 1.077255 0.000000 6 C 1.553250 2.166366 2.159260 2.537073 2.867337 7 H 2.161927 3.050425 2.515236 2.715407 2.612987 8 H 2.168657 2.534181 2.418981 3.458141 3.805184 9 C 2.534990 2.728925 3.452643 3.096697 3.564377 10 H 2.835611 3.080371 3.850991 2.840376 3.254976 11 C 3.588077 3.511360 4.431750 4.338704 4.872558 12 H 3.901839 3.768280 4.556947 4.933344 5.468079 13 H 4.459434 4.298289 5.382796 5.007260 5.558425 14 C 2.508387 2.642609 3.206442 1.316475 2.073087 15 H 3.488653 3.713307 4.105925 2.092030 2.416235 16 H 2.767541 2.455702 3.526853 2.092241 3.042274 6 7 8 9 10 6 C 0.000000 7 H 1.087163 0.000000 8 H 1.084363 1.751587 0.000000 9 C 1.508453 2.136436 2.134590 0.000000 10 H 2.197713 2.557083 3.070921 1.075076 0.000000 11 C 2.501852 3.186965 2.621777 1.316299 2.073605 12 H 2.760266 3.485331 2.430553 2.094183 3.043399 13 H 3.483467 4.096880 3.693255 2.091217 2.417799 14 C 3.570124 3.892336 4.490393 3.699920 3.191715 15 H 4.447447 4.596202 5.429330 4.494958 3.807469 16 H 3.865042 4.434863 4.658742 3.808848 3.392701 11 12 13 14 15 11 C 0.000000 12 H 1.074801 0.000000 13 H 1.073483 1.824466 0.000000 14 C 4.822417 5.541639 5.277338 0.000000 15 H 5.639589 6.441011 5.993604 1.073450 0.000000 16 H 4.725060 5.405401 5.096997 1.074462 1.825264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659671 0.916479 0.482098 2 1 0 -0.515391 0.482954 1.464687 3 1 0 -1.010110 1.936422 0.615684 4 6 0 -1.697056 0.135495 -0.287161 5 1 0 -1.955780 0.539616 -1.251644 6 6 0 0.702814 0.958148 -0.262538 7 1 0 0.536025 1.325872 -1.271936 8 1 0 1.362757 1.659572 0.235784 9 6 0 1.352464 -0.402150 -0.317093 10 1 0 0.772690 -1.174198 -0.789948 11 6 0 2.537812 -0.683503 0.181340 12 1 0 3.142909 0.061389 0.665272 13 1 0 2.954663 -1.671160 0.125353 14 6 0 -2.275856 -0.969789 0.132891 15 1 0 -3.007518 -1.486156 -0.458997 16 1 0 -2.043281 -1.402391 1.088524 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075037 1.9302329 1.6595830 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50523 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87429 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10366 1.11574 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40007 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53737 1.59662 1.63881 1.66025 Alpha virt. eigenvalues -- 1.73924 1.77062 2.01322 2.08157 2.33004 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455942 0.388728 0.386854 0.270170 -0.040632 0.248856 2 H 0.388728 0.489422 -0.021919 -0.048853 0.002209 -0.041349 3 H 0.386854 -0.021919 0.503820 -0.048690 -0.000655 -0.044835 4 C 0.270170 -0.048853 -0.048690 5.288882 0.397756 -0.091473 5 H -0.040632 0.002209 -0.000655 0.397756 0.460408 0.000038 6 C 0.248856 -0.041349 -0.044835 -0.091473 0.000038 5.462618 7 H -0.048722 0.003158 -0.000457 -0.001454 0.001978 0.383742 8 H -0.037504 -0.000744 -0.002192 0.003525 -0.000037 0.393966 9 C -0.090467 -0.000314 0.004085 -0.000169 0.000154 0.265660 10 H -0.001728 0.000339 0.000020 0.004260 0.000078 -0.039530 11 C 0.000540 0.000863 -0.000026 0.000198 0.000000 -0.080361 12 H 0.000012 0.000046 -0.000001 -0.000001 0.000000 -0.001840 13 H -0.000070 -0.000011 0.000001 0.000001 0.000000 0.002671 14 C -0.078895 0.001849 0.001060 0.541974 -0.041059 0.000615 15 H 0.002579 0.000054 -0.000063 -0.051578 -0.002096 -0.000071 16 H -0.001786 0.002247 0.000055 -0.054380 0.002299 0.000001 7 8 9 10 11 12 1 C -0.048722 -0.037504 -0.090467 -0.001728 0.000540 0.000012 2 H 0.003158 -0.000744 -0.000314 0.000339 0.000863 0.000046 3 H -0.000457 -0.002192 0.004085 0.000020 -0.000026 -0.000001 4 C -0.001454 0.003525 -0.000169 0.004260 0.000198 -0.000001 5 H 0.001978 -0.000037 0.000154 0.000078 0.000000 0.000000 6 C 0.383742 0.393966 0.265660 -0.039530 -0.080361 -0.001840 7 H 0.514265 -0.023283 -0.048373 -0.000047 0.000664 0.000083 8 H -0.023283 0.491665 -0.050608 0.002172 0.001973 0.002396 9 C -0.048373 -0.050608 5.290725 0.394985 0.544562 -0.054822 10 H -0.000047 0.002172 0.394985 0.441872 -0.038969 0.002189 11 C 0.000664 0.001973 0.544562 -0.038969 5.195740 0.399799 12 H 0.000083 0.002396 -0.054822 0.002189 0.399799 0.472542 13 H -0.000066 0.000058 -0.051777 -0.001941 0.396780 -0.021969 14 C 0.000181 -0.000048 0.000109 0.001675 0.000054 0.000000 15 H 0.000000 0.000001 0.000002 0.000035 0.000000 0.000000 16 H 0.000006 0.000000 0.000066 0.000050 0.000004 0.000000 13 14 15 16 1 C -0.000070 -0.078895 0.002579 -0.001786 2 H -0.000011 0.001849 0.000054 0.002247 3 H 0.000001 0.001060 -0.000063 0.000055 4 C 0.000001 0.541974 -0.051578 -0.054380 5 H 0.000000 -0.041059 -0.002096 0.002299 6 C 0.002671 0.000615 -0.000071 0.000001 7 H -0.000066 0.000181 0.000000 0.000006 8 H 0.000058 -0.000048 0.000001 0.000000 9 C -0.051777 0.000109 0.000002 0.000066 10 H -0.001941 0.001675 0.000035 0.000050 11 C 0.396780 0.000054 0.000000 0.000004 12 H -0.021969 0.000000 0.000000 0.000000 13 H 0.467842 0.000000 0.000000 0.000000 14 C 0.000000 5.195653 0.395995 0.399408 15 H 0.000000 0.395995 0.466339 -0.021368 16 H 0.000000 0.399408 -0.021368 0.464950 Mulliken atomic charges: 1 1 C -0.453879 2 H 0.224275 3 H 0.222944 4 C -0.210167 5 H 0.219558 6 C -0.458709 7 H 0.218326 8 H 0.218661 9 C -0.203820 10 H 0.234539 11 C -0.421822 12 H 0.201566 13 H 0.208480 14 C -0.418571 15 H 0.210171 16 H 0.208448 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006660 4 C 0.009391 6 C -0.021722 9 C 0.030719 11 C -0.011776 14 C 0.000048 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2969 Z= -0.0518 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0489 YY= -37.4372 ZZ= -39.2197 XY= 0.8902 XZ= 2.1010 YZ= -0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1470 YY= 1.4647 ZZ= -0.3177 XY= 0.8902 XZ= 2.1010 YZ= -0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7532 YYY= -0.4740 ZZZ= -0.0856 XYY= 0.1302 XXY= -4.9241 XXZ= 1.0497 XZZ= -4.0067 YZZ= 0.8155 YYZ= 0.1328 XYZ= 1.8094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8160 YYYY= -212.9039 ZZZZ= -89.9986 XXXY= 11.2229 XXXZ= 30.2863 YYYX= -2.8055 YYYZ= 1.4223 ZZZX= 2.5785 ZZZY= -2.9704 XXYY= -148.5281 XXZZ= -145.8749 YYZZ= -50.9610 XXYZ= 1.3005 YYXZ= -0.0209 ZZXY= 3.3534 N-N= 2.176642189139D+02 E-N=-9.735452259432D+02 KE= 2.312810565781D+02 1|1|UNPC-CHWS-LAP18|FOpt|RHF|3-21G|C6H10|DM108|09-Dec-2010|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,-2.6469563346,-0. 0954683697,-0.0779968542|H,-2.3596502227,0.5115787082,0.7724097195|H,- 3.7217085017,-0.0005269895,-0.2077275473|C,-2.3068823342,-1.5440776163 ,0.1744766125|H,-2.6230457743,-2.2315170295,-0.5923004336|C,-1.9476153 403,0.4491540376,-1.3534947932|H,-2.1830515269,-0.2085193715,-2.186536 6137|H,-2.3448896944,1.4301608676,-1.5893821871|C,-0.451724893,0.53369 97468,-1.178579981|H,0.0396510757,-0.3911146571,-0.9355658308|C,0.2507 132967,1.6416746288,-1.2863596188|H,-0.2071743627,2.5848620341,-1.5228 631372|H,1.314666688,1.6525631695,-1.1440558672|C,-1.6665278624,-1.996 7758338,1.2318871511|H,-1.4489598408,-3.0402942012,1.3584927245|H,-1.3 357737524,-1.3415662741,2.0165976365||Version=IA32W-G09RevB.01|State=1 -A|HF=-231.6926612|RMSD=6.022e-009|RMSF=4.565e-006|Dipole=-0.1274176,- 0.0278475,-0.0307493|Quadrupole=-0.1291043,1.1748845,-1.0457802,-0.528 4958,1.5218862,0.1909653|PG=C01 [X(C6H10)]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 09 15:12:28 2010.