Entering Link 1 = C:\G09W\l1.exe PID= 1796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\jlm07\Desktop\module 3\guache_hexopt.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; -------------- gauche hex opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29513 1.01182 0.42105 C 1.02383 0.25032 0.42105 C -1.08046 0.65101 -0.80127 C -2.27982 1.20287 -1.01232 C 0.75102 -1.22161 0.42056 C 1.76769 -2.08992 0.42048 H -0.09119 2.10598 0.42075 H -0.87878 0.74257 1.32969 H 1.6066 0.51878 1.33049 H 1.60749 0.51959 -0.48758 H -0.67077 -0.06817 -1.5258 H -2.85689 0.93774 -1.91048 H -2.68952 1.92204 -0.28779 H -0.28588 -1.5888 0.42028 H 1.56723 -3.1715 0.42012 H 2.80459 -1.72273 0.42077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 estimate D2E/DX2 ! ! R2 R(1,3) 1.497 estimate D2E/DX2 ! ! R3 R(1,7) 1.113 estimate D2E/DX2 ! ! R4 R(1,8) 1.113 estimate D2E/DX2 ! ! R5 R(2,5) 1.497 estimate D2E/DX2 ! ! R6 R(2,9) 1.113 estimate D2E/DX2 ! ! R7 R(2,10) 1.113 estimate D2E/DX2 ! ! R8 R(3,4) 1.337 estimate D2E/DX2 ! ! R9 R(3,11) 1.1 estimate D2E/DX2 ! ! R10 R(4,12) 1.1 estimate D2E/DX2 ! ! R11 R(4,13) 1.1 estimate D2E/DX2 ! ! R12 R(5,6) 1.337 estimate D2E/DX2 ! ! R13 R(5,14) 1.1 estimate D2E/DX2 ! ! R14 R(6,15) 1.1 estimate D2E/DX2 ! ! R15 R(6,16) 1.1 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4418 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4618 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.4418 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4618 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.52 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.5 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4418 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4618 estimate D2E/DX2 ! ! A10 A(5,2,9) 109.4419 estimate D2E/DX2 ! ! A11 A(5,2,10) 109.4618 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.52 estimate D2E/DX2 ! ! A13 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,3,11) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(12,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(2,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(2,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -179.9636 estimate D2E/DX2 ! ! D3 D(3,1,2,10) 60.0003 estimate D2E/DX2 ! ! D4 D(7,1,2,5) -179.9636 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 60.0727 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -59.9633 estimate D2E/DX2 ! ! D7 D(8,1,2,5) 60.0004 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -59.9633 estimate D2E/DX2 ! ! D9 D(8,1,2,10) -179.9993 estimate D2E/DX2 ! ! D10 D(2,1,3,4) -180.0 estimate D2E/DX2 ! ! D11 D(2,1,3,11) 0.0 estimate D2E/DX2 ! ! D12 D(7,1,3,4) -60.0364 estimate D2E/DX2 ! ! D13 D(7,1,3,11) 119.9636 estimate D2E/DX2 ! ! D14 D(8,1,3,4) 59.9996 estimate D2E/DX2 ! ! D15 D(8,1,3,11) -120.0004 estimate D2E/DX2 ! ! D16 D(1,2,5,6) -180.0 estimate D2E/DX2 ! ! D17 D(1,2,5,14) 0.0 estimate D2E/DX2 ! ! D18 D(9,2,5,6) -60.0363 estimate D2E/DX2 ! ! D19 D(9,2,5,14) 119.9636 estimate D2E/DX2 ! ! D20 D(10,2,5,6) 59.9997 estimate D2E/DX2 ! ! D21 D(10,2,5,14) -120.0004 estimate D2E/DX2 ! ! D22 D(1,3,4,12) 180.0 estimate D2E/DX2 ! ! D23 D(1,3,4,13) 0.0 estimate D2E/DX2 ! ! D24 D(11,3,4,12) 0.0 estimate D2E/DX2 ! ! D25 D(11,3,4,13) -180.0 estimate D2E/DX2 ! ! D26 D(2,5,6,15) 180.0 estimate D2E/DX2 ! ! D27 D(2,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295128 1.011824 0.421052 2 6 0 1.023829 0.250324 0.421052 3 6 0 -1.080461 0.651005 -0.801270 4 6 0 -2.279824 1.202871 -1.012318 5 6 0 0.751022 -1.221609 0.420564 6 6 0 1.767685 -2.089921 0.420480 7 1 0 -0.091189 2.105980 0.420748 8 1 0 -0.878780 0.742565 1.329687 9 1 0 1.606597 0.518784 1.330491 10 1 0 1.607487 0.519593 -0.487577 11 1 0 -0.670765 -0.068167 -1.525799 12 1 0 -2.856889 0.937740 -1.910484 13 1 0 -2.689520 1.922043 -0.287790 14 1 0 -0.285883 -1.588796 0.420275 15 1 0 1.567226 -3.171501 0.420122 16 1 0 2.804591 -1.722733 0.420769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523000 0.000000 3 C 1.497000 2.466303 0.000000 4 C 2.455619 3.725053 1.337000 0.000000 5 C 2.466304 1.497001 2.890310 4.137304 0.000000 6 C 3.725053 2.455620 4.137304 5.410889 1.337000 7 H 1.113000 2.164884 2.142181 2.767563 3.432516 8 H 1.112999 2.165142 2.142437 2.767633 2.709380 9 H 2.164885 1.113000 3.432516 4.589226 2.142182 10 H 2.165142 1.113000 2.709379 3.981634 2.142437 11 H 2.257811 2.600637 1.100001 2.113829 2.672122 12 H 3.464703 4.579145 2.113828 1.100000 4.807660 13 H 2.657832 4.133529 2.113828 1.100000 4.713984 14 H 2.600637 2.257811 2.672122 3.717732 1.099999 15 H 4.579145 3.464703 4.807660 5.998901 2.113828 16 H 4.133529 2.657831 4.713984 6.038557 2.113829 6 7 8 9 10 6 C 0.000000 7 H 4.589226 0.000000 8 H 3.981634 1.818068 0.000000 9 H 2.767564 2.495857 2.495431 0.000000 10 H 2.767633 2.495431 3.087667 1.818068 0.000000 11 H 3.717732 2.975209 2.975627 3.699903 2.571731 12 H 5.998901 3.801121 3.801278 5.531921 4.704271 13 H 6.038558 2.699478 2.699292 4.800478 4.524494 14 H 2.113828 3.699902 2.571731 2.975209 2.975626 15 H 1.100000 5.531921 4.704271 3.801122 3.801278 16 H 1.100001 4.800478 4.524494 2.699478 2.699292 11 12 13 14 15 11 H 0.000000 12 H 2.437000 0.000000 13 H 3.093376 1.905256 0.000000 14 H 2.499530 4.292539 4.313330 0.000000 15 H 4.292539 6.472278 6.675718 2.437000 0.000000 16 H 4.313330 6.675718 6.631116 3.093375 1.905256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250808 0.719012 0.869940 2 6 0 0.250808 -0.719012 0.869940 3 6 0 0.250808 1.423225 -0.352139 4 6 0 -0.067146 2.704611 -0.563145 5 6 0 -0.250808 -1.423225 -0.352139 6 6 0 0.067146 -2.704611 -0.563145 7 1 0 0.123210 1.241831 1.778531 8 1 0 -1.363798 0.723517 0.869947 9 1 0 -0.123210 -1.241831 1.778531 10 1 0 1.363798 -0.723517 0.869947 11 1 0 0.880989 0.886438 -1.076523 12 1 0 0.301443 3.222069 -1.461132 13 1 0 -0.697326 3.241398 0.161239 14 1 0 -0.880989 -0.886438 -1.076523 15 1 0 -0.301443 -3.222069 -1.461132 16 1 0 0.697326 -3.241398 0.161239 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5452614 1.7185948 1.5417347 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.8956104365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.674078180 A.U. after 11 cycles Convg = 0.4862D-08 -V/T = 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17473 -11.17465 -11.17056 -11.17041 -11.16311 Alpha occ. eigenvalues -- -11.16309 -1.10635 -1.04596 -0.97130 -0.84765 Alpha occ. eigenvalues -- -0.76559 -0.73844 -0.64121 -0.62071 -0.61127 Alpha occ. eigenvalues -- -0.59610 -0.53841 -0.52754 -0.49367 -0.47357 Alpha occ. eigenvalues -- -0.47017 -0.35580 -0.35081 Alpha virt. eigenvalues -- 0.16328 0.18807 0.28194 0.28222 0.29826 Alpha virt. eigenvalues -- 0.30602 0.31487 0.35288 0.36322 0.37522 Alpha virt. eigenvalues -- 0.38979 0.39092 0.47071 0.49894 0.52090 Alpha virt. eigenvalues -- 0.56288 0.56983 0.87204 0.91896 0.93304 Alpha virt. eigenvalues -- 0.99835 1.00313 1.01874 1.03143 1.03709 Alpha virt. eigenvalues -- 1.08857 1.09190 1.10643 1.11424 1.17213 Alpha virt. eigenvalues -- 1.19109 1.19638 1.30253 1.30627 1.32836 Alpha virt. eigenvalues -- 1.33451 1.37445 1.38403 1.39287 1.42191 Alpha virt. eigenvalues -- 1.42222 1.48100 1.55933 1.63994 1.70420 Alpha virt. eigenvalues -- 1.73099 1.75407 2.00693 2.08192 2.22754 Alpha virt. eigenvalues -- 2.62391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.480400 0.249948 0.244425 -0.096303 -0.096335 0.003921 2 C 0.249948 5.480400 -0.096335 0.003921 0.244425 -0.096303 3 C 0.244425 -0.096335 5.350343 0.537626 -0.006777 -0.000100 4 C -0.096303 0.003921 0.537626 5.218272 -0.000100 0.000005 5 C -0.096335 0.244425 -0.006777 -0.000100 5.350343 0.537626 6 C 0.003921 -0.096303 -0.000100 0.000005 0.537626 5.218272 7 H 0.393386 -0.039888 -0.048223 -0.002981 0.004307 -0.000066 8 H 0.389336 -0.043917 -0.051173 -0.002724 -0.001483 0.000035 9 H -0.039888 0.393386 0.004307 -0.000066 -0.048223 -0.002981 10 H -0.043917 0.389336 -0.001483 0.000035 -0.051173 -0.002724 11 H -0.033798 -0.006002 0.398023 -0.035824 0.001323 0.000074 12 H 0.002754 -0.000088 -0.051436 0.393992 0.000001 0.000000 13 H -0.000837 0.000026 -0.058316 0.401463 -0.000006 0.000000 14 H -0.006002 -0.033798 0.001323 0.000074 0.398023 -0.035824 15 H -0.000088 0.002754 0.000001 0.000000 -0.051436 0.393992 16 H 0.000026 -0.000837 -0.000006 0.000000 -0.058316 0.401463 7 8 9 10 11 12 1 C 0.393386 0.389336 -0.039888 -0.043917 -0.033798 0.002754 2 C -0.039888 -0.043917 0.393386 0.389336 -0.006002 -0.000088 3 C -0.048223 -0.051173 0.004307 -0.001483 0.398023 -0.051436 4 C -0.002981 -0.002724 -0.000066 0.000035 -0.035824 0.393992 5 C 0.004307 -0.001483 -0.048223 -0.051173 0.001323 0.000001 6 C -0.000066 0.000035 -0.002981 -0.002724 0.000074 0.000000 7 H 0.490572 -0.019076 -0.001837 -0.001690 0.001550 -0.000006 8 H -0.019076 0.501166 -0.001690 0.003101 0.001764 -0.000015 9 H -0.001837 -0.001690 0.490572 -0.019076 0.000117 0.000000 10 H -0.001690 0.003101 -0.019076 0.501166 0.001236 -0.000001 11 H 0.001550 0.001764 0.000117 0.001236 0.438220 -0.001611 12 H -0.000006 -0.000015 0.000000 -0.000001 -0.001611 0.468591 13 H 0.000847 0.000915 0.000001 0.000003 0.001875 -0.017602 14 H 0.000117 0.001236 0.001550 0.001764 0.000049 0.000007 15 H 0.000000 -0.000001 -0.000006 -0.000015 0.000007 0.000000 16 H 0.000001 0.000003 0.000847 0.000915 -0.000001 0.000000 13 14 15 16 1 C -0.000837 -0.006002 -0.000088 0.000026 2 C 0.000026 -0.033798 0.002754 -0.000837 3 C -0.058316 0.001323 0.000001 -0.000006 4 C 0.401463 0.000074 0.000000 0.000000 5 C -0.000006 0.398023 -0.051436 -0.058316 6 C 0.000000 -0.035824 0.393992 0.401463 7 H 0.000847 0.000117 0.000000 0.000001 8 H 0.000915 0.001236 -0.000001 0.000003 9 H 0.000001 0.001550 -0.000006 0.000847 10 H 0.000003 0.001764 -0.000015 0.000915 11 H 0.001875 0.000049 0.000007 -0.000001 12 H -0.017602 0.000007 0.000000 0.000000 13 H 0.468932 -0.000001 0.000000 0.000000 14 H -0.000001 0.438220 -0.001611 0.001875 15 H 0.000000 -0.001611 0.468591 -0.017602 16 H 0.000000 0.001875 -0.017602 0.468932 Mulliken atomic charges: 1 1 C -0.447028 2 C -0.447028 3 C -0.222199 4 C -0.417390 5 C -0.222199 6 C -0.417390 7 H 0.222987 8 H 0.222522 9 H 0.222987 10 H 0.222522 11 H 0.232997 12 H 0.205413 13 H 0.202699 14 H 0.232997 15 H 0.205413 16 H 0.202699 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001519 2 C -0.001519 3 C 0.010797 4 C -0.009278 5 C 0.010797 6 C -0.009278 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 811.2425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2799 Tot= 0.2799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3943 YY= -39.3791 ZZ= -38.0326 XY= -1.4450 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1256 YY= -0.1104 ZZ= 1.2361 XY= -1.4450 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0802 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8595 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0192 XYZ= -4.8890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.0457 YYYY= -853.4331 ZZZZ= -173.2899 XXXY= 2.4297 XXXZ= 0.0000 YYYX= -14.9388 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -169.7097 XXZZ= -42.6935 YYZZ= -163.5133 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 9.6670 N-N= 2.168956104365D+02 E-N=-9.717550298045D+02 KE= 2.309578737908D+02 Symmetry A KE= 1.165677249916D+02 Symmetry B KE= 1.143901487992D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006235499 0.014585496 0.011781475 2 6 0.010675222 0.014704727 0.007760926 3 6 -0.037127404 0.011414269 -0.018173740 4 6 0.010590904 -0.011915340 -0.008251937 5 6 0.022748408 -0.036319416 0.001557056 6 6 -0.017931670 -0.000799238 -0.000231214 7 1 -0.006136487 -0.017768849 0.003444724 8 1 0.010833872 0.007614212 -0.013529585 9 1 -0.006208175 -0.003612729 -0.017710487 10 1 -0.007690007 -0.002168878 0.017162705 11 1 -0.004570688 0.012447568 0.013154291 12 1 0.005330594 0.008793205 0.017236426 13 1 0.002195826 -0.011615047 -0.015034055 14 1 0.016637318 0.008452444 0.000790171 15 1 0.009843225 0.017488617 0.000298773 16 1 -0.015426438 -0.011301040 -0.000255530 ------------------------------------------------------------------- Cartesian Forces: Max 0.037127404 RMS 0.013528948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021380291 RMS 0.010594313 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. Eigenvalues --- 0.00462 0.00806 0.00806 0.01652 0.01652 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.04617 Eigenvalues --- 0.04617 0.05622 0.05622 0.08899 0.08899 Eigenvalues --- 0.12480 0.12480 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.30079 0.32284 0.32284 Eigenvalues --- 0.32285 0.32285 0.32694 0.32694 0.33682 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.33682 Eigenvalues --- 0.57883 0.578831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.49959048D-02 EMin= 4.61696242D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.09350119 RMS(Int)= 0.00144078 Iteration 2 RMS(Cart)= 0.00213957 RMS(Int)= 0.00024015 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00024014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024014 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87805 0.01773 0.00000 0.05025 0.05025 2.92830 R2 2.82892 0.01921 0.00000 0.05039 0.05039 2.87931 R3 2.10326 -0.01859 0.00000 -0.04935 -0.04935 2.05391 R4 2.10326 -0.01857 0.00000 -0.04928 -0.04928 2.05398 R5 2.82892 0.01921 0.00000 0.05039 0.05039 2.87931 R6 2.10326 -0.01859 0.00000 -0.04935 -0.04935 2.05391 R7 2.10326 -0.01857 0.00000 -0.04928 -0.04928 2.05398 R8 2.52656 -0.02138 0.00000 -0.03269 -0.03269 2.49387 R9 2.07870 -0.01850 0.00000 -0.04722 -0.04722 2.03148 R10 2.07870 -0.01899 0.00000 -0.04845 -0.04845 2.03024 R11 2.07870 -0.01831 0.00000 -0.04673 -0.04673 2.03197 R12 2.52656 -0.02138 0.00000 -0.03269 -0.03269 2.49387 R13 2.07870 -0.01850 0.00000 -0.04722 -0.04722 2.03148 R14 2.07870 -0.01899 0.00000 -0.04845 -0.04845 2.03024 R15 2.07870 -0.01831 0.00000 -0.04673 -0.04673 2.03197 A1 1.91114 0.01673 0.00000 0.07229 0.07183 1.98296 A2 1.91012 -0.00232 0.00000 -0.00263 -0.00280 1.90732 A3 1.91047 -0.00543 0.00000 -0.01902 -0.01978 1.89069 A4 1.91012 -0.00610 0.00000 -0.02185 -0.02234 1.88778 A5 1.91047 -0.00263 0.00000 0.00283 0.00254 1.91301 A6 1.91148 -0.00024 0.00000 -0.03158 -0.03198 1.87951 A7 1.91114 0.01673 0.00000 0.07229 0.07183 1.98296 A8 1.91012 -0.00232 0.00000 -0.00263 -0.00280 1.90732 A9 1.91047 -0.00543 0.00000 -0.01902 -0.01978 1.89069 A10 1.91012 -0.00610 0.00000 -0.02185 -0.02234 1.88778 A11 1.91047 -0.00263 0.00000 0.00283 0.00254 1.91301 A12 1.91148 -0.00024 0.00000 -0.03158 -0.03198 1.87951 A13 2.09439 0.01913 0.00000 0.07207 0.07207 2.16646 A14 2.09440 -0.01207 0.00000 -0.04856 -0.04856 2.04583 A15 2.09440 -0.00705 0.00000 -0.02351 -0.02352 2.07087 A16 2.09439 0.00518 0.00000 0.02586 0.02586 2.12026 A17 2.09440 0.00313 0.00000 0.01561 0.01561 2.11001 A18 2.09439 -0.00831 0.00000 -0.04148 -0.04148 2.05292 A19 2.09439 0.01913 0.00000 0.07207 0.07207 2.16646 A20 2.09440 -0.01207 0.00000 -0.04856 -0.04856 2.04583 A21 2.09440 -0.00705 0.00000 -0.02351 -0.02352 2.07087 A22 2.09439 0.00518 0.00000 0.02586 0.02586 2.12026 A23 2.09440 0.00313 0.00000 0.01561 0.01561 2.11001 A24 2.09439 -0.00831 0.00000 -0.04148 -0.04148 2.05292 D1 -1.04720 -0.00240 0.00000 -0.03951 -0.03911 -1.08631 D2 -3.14096 -0.00375 0.00000 -0.05535 -0.05523 3.08700 D3 1.04720 0.00129 0.00000 -0.00343 -0.00335 1.04385 D4 -3.14096 -0.00375 0.00000 -0.05535 -0.05523 3.08700 D5 1.04847 -0.00509 0.00000 -0.07119 -0.07135 0.97712 D6 -1.04656 -0.00005 0.00000 -0.01927 -0.01947 -1.06603 D7 1.04720 0.00129 0.00000 -0.00343 -0.00335 1.04385 D8 -1.04656 -0.00005 0.00000 -0.01927 -0.01947 -1.06603 D9 -3.14158 0.00499 0.00000 0.03265 0.03241 -3.10917 D10 3.14159 -0.00078 0.00000 -0.00878 -0.00841 3.13319 D11 0.00000 -0.00109 0.00000 -0.01560 -0.01518 -0.01518 D12 -1.04783 0.00287 0.00000 0.01883 0.01865 -1.02919 D13 2.09376 0.00257 0.00000 0.01201 0.01187 2.10563 D14 1.04719 -0.00276 0.00000 -0.03150 -0.03175 1.01544 D15 -2.09440 -0.00307 0.00000 -0.03831 -0.03852 -2.13293 D16 3.14159 -0.00078 0.00000 -0.00878 -0.00841 3.13319 D17 0.00000 -0.00109 0.00000 -0.01560 -0.01518 -0.01518 D18 -1.04783 0.00287 0.00000 0.01883 0.01865 -1.02919 D19 2.09376 0.00257 0.00000 0.01201 0.01187 2.10563 D20 1.04719 -0.00276 0.00000 -0.03150 -0.03175 1.01544 D21 -2.09440 -0.00307 0.00000 -0.03831 -0.03852 -2.13293 D22 -3.14159 -0.00042 0.00000 -0.00788 -0.00791 3.13369 D23 0.00000 -0.00038 0.00000 -0.00723 -0.00726 -0.00726 D24 0.00000 -0.00011 0.00000 -0.00107 -0.00104 -0.00104 D25 -3.14159 -0.00007 0.00000 -0.00042 -0.00039 3.14120 D26 3.14159 -0.00042 0.00000 -0.00788 -0.00791 3.13369 D27 0.00000 -0.00038 0.00000 -0.00723 -0.00726 -0.00726 D28 0.00000 -0.00011 0.00000 -0.00107 -0.00104 -0.00104 D29 -3.14159 -0.00007 0.00000 -0.00042 -0.00039 3.14120 Item Value Threshold Converged? Maximum Force 0.021380 0.000450 NO RMS Force 0.010594 0.000300 NO Maximum Displacement 0.232595 0.001800 NO RMS Displacement 0.093043 0.001200 NO Predicted change in Energy=-1.355249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313224 1.006941 0.401856 2 6 0 1.023656 0.223564 0.419136 3 6 0 -1.168696 0.727276 -0.827580 4 6 0 -2.348941 1.274832 -1.048522 5 6 0 0.844304 -1.289137 0.452707 6 6 0 1.841931 -2.152996 0.462612 7 1 0 -0.104854 2.073176 0.434184 8 1 0 -0.870417 0.751977 1.299588 9 1 0 1.599661 0.515906 1.293249 10 1 0 1.595331 0.503613 -0.461860 11 1 0 -0.772862 0.043852 -1.556897 12 1 0 -2.913575 1.052308 -1.935043 13 1 0 -2.779136 1.962899 -0.343040 14 1 0 -0.162800 -1.664465 0.475627 15 1 0 1.666409 -3.212462 0.493791 16 1 0 2.863206 -1.817283 0.440195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549590 0.000000 3 C 1.523666 2.571854 0.000000 4 C 2.513862 3.825388 1.319701 0.000000 5 C 2.571854 1.523666 3.123655 4.361701 0.000000 6 C 3.825388 2.513862 4.361701 5.621116 1.319701 7 H 1.086885 2.166755 2.129614 2.805654 3.493764 8 H 1.086919 2.154514 2.148122 2.823656 2.797074 9 H 2.166755 1.086885 3.493764 4.653097 2.129614 10 H 2.154514 1.086919 2.797074 4.061556 2.148122 11 H 2.230588 2.676654 1.075014 2.063439 2.903549 12 H 3.496424 4.661627 2.092062 1.074359 5.030444 13 H 2.747625 4.250579 2.086878 1.075271 4.933383 14 H 2.676654 2.230588 2.903549 3.967581 1.075014 15 H 4.661627 3.496424 5.030444 6.215912 2.092062 16 H 4.250579 2.747625 4.933383 6.240507 2.086878 6 7 8 9 10 6 C 0.000000 7 H 4.653097 0.000000 8 H 4.061556 1.755158 0.000000 9 H 2.805654 2.463423 2.481341 0.000000 10 H 2.823656 2.481341 3.040444 1.755158 0.000000 11 H 3.967581 2.920409 2.944566 3.738319 2.649306 12 H 6.215912 3.813701 3.837647 5.574844 4.775099 13 H 6.240507 2.787117 2.794239 4.893372 4.612981 14 H 2.063439 3.738319 2.649306 2.920409 2.944566 15 H 1.074359 5.574844 4.775099 3.813701 3.837647 16 H 1.075271 4.893372 4.612981 2.787117 2.794239 11 12 13 14 15 11 H 0.000000 12 H 2.396379 0.000000 13 H 3.030070 1.838945 0.000000 14 H 2.724275 4.556198 4.546778 0.000000 15 H 4.556198 6.712954 6.873682 2.396379 0.000000 16 H 4.546778 6.873682 6.836612 3.030070 1.838945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069350 0.771685 0.850872 2 6 0 0.069350 -0.771685 0.850872 3 6 0 0.594663 1.444189 -0.344278 4 6 0 0.594663 2.746928 -0.555189 5 6 0 -0.594663 -1.444189 -0.344278 6 6 0 -0.594663 -2.746928 -0.555189 7 1 0 0.378113 1.172239 1.756771 8 1 0 -1.127445 1.019776 0.867598 9 1 0 -0.378113 -1.172239 1.756771 10 1 0 1.127445 -1.019776 0.867598 11 1 0 1.096818 0.807718 -1.050253 12 1 0 1.083170 3.176898 -1.410018 13 1 0 0.103206 3.416747 0.127468 14 1 0 -1.096818 -0.807718 -1.050253 15 1 0 -1.083170 -3.176898 -1.410018 16 1 0 -0.103206 -3.416747 0.127468 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9294065 1.5780804 1.4333633 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 214.1390749323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.685244012 A.U. after 12 cycles Convg = 0.5964D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000654375 -0.002999356 0.001101593 2 6 -0.001879250 0.000877811 -0.002517085 3 6 -0.003518249 0.000254251 -0.001182812 4 6 0.005883235 -0.002215800 0.002370746 5 6 0.001852130 -0.003140054 -0.000742592 6 6 -0.004089559 0.005322537 -0.000297935 7 1 0.001300093 -0.001742776 0.001974017 8 1 -0.000595313 0.001461450 -0.000919309 9 1 -0.001089151 0.002108137 -0.001730249 10 1 0.000922790 -0.000894244 0.001297748 11 1 0.002486579 -0.000774964 0.000602588 12 1 -0.000416349 0.001284428 0.001498638 13 1 -0.002387169 0.000233039 -0.001649625 14 1 -0.001796604 0.001970035 0.000194762 15 1 0.001743396 0.001014085 0.000034927 16 1 0.000929047 -0.002758580 -0.000035412 ------------------------------------------------------------------- Cartesian Forces: Max 0.005883235 RMS 0.002054181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005372968 RMS 0.001888244 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-02 DEPred=-1.36D-02 R= 8.24D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9994D-01 Trust test= 8.24D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00806 0.00807 0.01666 0.01667 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.04138 Eigenvalues --- 0.04140 0.05521 0.05688 0.09545 0.09565 Eigenvalues --- 0.12950 0.13043 0.15334 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16073 0.21542 0.22000 Eigenvalues --- 0.22007 0.24423 0.30284 0.32135 0.32284 Eigenvalues --- 0.32285 0.32294 0.32694 0.33127 0.33591 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.37884 Eigenvalues --- 0.56954 0.578831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.18265363D-03 EMin= 4.66346402D-03 Quartic linear search produced a step of -0.01883. Iteration 1 RMS(Cart)= 0.04158318 RMS(Int)= 0.00062348 Iteration 2 RMS(Cart)= 0.00078890 RMS(Int)= 0.00004596 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00004596 ClnCor: largest displacement from symmetrization is 1.54D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92830 -0.00526 -0.00095 -0.01402 -0.01496 2.91334 R2 2.87931 -0.00225 -0.00095 -0.00366 -0.00461 2.87470 R3 2.05391 -0.00140 0.00093 -0.00724 -0.00631 2.04761 R4 2.05398 -0.00080 0.00093 -0.00540 -0.00447 2.04951 R5 2.87931 -0.00225 -0.00095 -0.00366 -0.00461 2.87470 R6 2.05391 -0.00140 0.00093 -0.00724 -0.00631 2.04761 R7 2.05398 -0.00080 0.00093 -0.00540 -0.00447 2.04951 R8 2.49387 -0.00342 0.00062 -0.00775 -0.00713 2.48674 R9 2.03148 0.00100 0.00089 0.00004 0.00092 2.03241 R10 2.03024 -0.00128 0.00091 -0.00666 -0.00575 2.02449 R11 2.03197 0.00002 0.00088 -0.00277 -0.00189 2.03008 R12 2.49387 -0.00342 0.00062 -0.00775 -0.00713 2.48674 R13 2.03148 0.00100 0.00089 0.00004 0.00092 2.03241 R14 2.03024 -0.00128 0.00091 -0.00666 -0.00575 2.02449 R15 2.03197 0.00002 0.00088 -0.00277 -0.00189 2.03008 A1 1.98296 -0.00537 -0.00135 -0.01919 -0.02050 1.96246 A2 1.90732 -0.00037 0.00005 -0.00945 -0.00930 1.89802 A3 1.89069 0.00293 0.00037 0.01515 0.01559 1.90628 A4 1.88778 0.00346 0.00042 0.01962 0.01995 1.90772 A5 1.91301 0.00074 -0.00005 0.00218 0.00219 1.91520 A6 1.87951 -0.00126 0.00060 -0.00821 -0.00761 1.87190 A7 1.98296 -0.00537 -0.00135 -0.01919 -0.02050 1.96246 A8 1.90732 -0.00037 0.00005 -0.00945 -0.00930 1.89802 A9 1.89069 0.00293 0.00037 0.01515 0.01559 1.90628 A10 1.88778 0.00346 0.00042 0.01962 0.01995 1.90772 A11 1.91301 0.00074 -0.00005 0.00218 0.00219 1.91520 A12 1.87951 -0.00126 0.00060 -0.00821 -0.00761 1.87190 A13 2.16646 0.00055 -0.00136 0.00683 0.00547 2.17193 A14 2.04583 -0.00278 0.00091 -0.01946 -0.01854 2.02729 A15 2.07087 0.00224 0.00044 0.01262 0.01307 2.08394 A16 2.12026 0.00013 -0.00049 0.00239 0.00191 2.12216 A17 2.11001 0.00289 -0.00029 0.01854 0.01825 2.12826 A18 2.05292 -0.00302 0.00078 -0.02093 -0.02015 2.03276 A19 2.16646 0.00055 -0.00136 0.00683 0.00547 2.17193 A20 2.04583 -0.00278 0.00091 -0.01946 -0.01854 2.02729 A21 2.07087 0.00224 0.00044 0.01262 0.01307 2.08394 A22 2.12026 0.00013 -0.00049 0.00239 0.00191 2.12216 A23 2.11001 0.00289 -0.00029 0.01854 0.01825 2.12826 A24 2.05292 -0.00302 0.00078 -0.02093 -0.02015 2.03276 D1 -1.08631 0.00055 0.00074 -0.02907 -0.02821 -1.11451 D2 3.08700 -0.00002 0.00104 -0.03456 -0.03351 3.05349 D3 1.04385 0.00004 0.00006 -0.02808 -0.02796 1.01589 D4 3.08700 -0.00002 0.00104 -0.03456 -0.03351 3.05349 D5 0.97712 -0.00059 0.00134 -0.04005 -0.03882 0.93830 D6 -1.06603 -0.00053 0.00037 -0.03357 -0.03327 -1.09929 D7 1.04385 0.00004 0.00006 -0.02808 -0.02796 1.01589 D8 -1.06603 -0.00053 0.00037 -0.03357 -0.03327 -1.09929 D9 -3.10917 -0.00047 -0.00061 -0.02708 -0.02771 -3.13688 D10 3.13319 0.00055 0.00016 -0.01240 -0.01218 3.12101 D11 -0.01518 0.00054 0.00029 -0.01357 -0.01321 -0.02840 D12 -1.02919 -0.00096 -0.00035 -0.02293 -0.02337 -1.05255 D13 2.10563 -0.00096 -0.00022 -0.02410 -0.02441 2.08122 D14 1.01544 -0.00009 0.00060 -0.02039 -0.01978 0.99566 D15 -2.13293 -0.00010 0.00073 -0.02156 -0.02082 -2.15374 D16 3.13319 0.00055 0.00016 -0.01240 -0.01218 3.12101 D17 -0.01518 0.00054 0.00029 -0.01357 -0.01321 -0.02840 D18 -1.02919 -0.00096 -0.00035 -0.02293 -0.02337 -1.05255 D19 2.10563 -0.00096 -0.00022 -0.02410 -0.02441 2.08122 D20 1.01544 -0.00009 0.00060 -0.02039 -0.01978 0.99566 D21 -2.13293 -0.00010 0.00073 -0.02156 -0.02082 -2.15374 D22 3.13369 -0.00009 0.00015 -0.00334 -0.00319 3.13049 D23 -0.00726 -0.00010 0.00014 -0.00366 -0.00353 -0.01078 D24 -0.00104 -0.00006 0.00002 -0.00203 -0.00201 -0.00305 D25 3.14120 -0.00007 0.00001 -0.00236 -0.00234 3.13886 D26 3.13369 -0.00009 0.00015 -0.00334 -0.00319 3.13049 D27 -0.00726 -0.00010 0.00014 -0.00366 -0.00353 -0.01078 D28 -0.00104 -0.00006 0.00002 -0.00203 -0.00201 -0.00305 D29 3.14120 -0.00007 0.00001 -0.00236 -0.00234 3.13886 Item Value Threshold Converged? Maximum Force 0.005373 0.000450 NO RMS Force 0.001888 0.000300 NO Maximum Displacement 0.126580 0.001800 NO RMS Displacement 0.041461 0.001200 NO Predicted change in Energy=-6.103735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307626 1.008842 0.418527 2 6 0 1.028612 0.239943 0.414661 3 6 0 -1.143408 0.726905 -0.820870 4 6 0 -2.333402 1.240393 -1.048709 5 6 0 0.831162 -1.267731 0.460032 6 6 0 1.809777 -2.147338 0.443597 7 1 0 -0.098392 2.070463 0.475595 8 1 0 -0.869669 0.743543 1.307333 9 1 0 1.611799 0.550835 1.273332 10 1 0 1.592744 0.508859 -0.471732 11 1 0 -0.705879 0.065450 -1.547336 12 1 0 -2.878611 1.018006 -1.943700 13 1 0 -2.809549 1.903314 -0.350227 14 1 0 -0.186510 -1.611112 0.516073 15 1 0 1.618529 -3.200529 0.487523 16 1 0 2.840420 -1.849843 0.385903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541672 0.000000 3 C 1.521225 2.545848 0.000000 4 C 2.512004 3.800723 1.315928 0.000000 5 C 2.545848 1.521225 3.085160 4.310621 0.000000 6 C 3.800723 2.512004 4.310621 5.556044 1.315928 7 H 1.083547 2.150501 2.139633 2.829804 3.465234 8 H 1.084551 2.157301 2.145801 2.817856 2.766942 9 H 2.150501 1.083547 3.465234 4.629468 2.139633 10 H 2.157301 1.084551 2.766942 4.035178 2.145801 11 H 2.216577 2.624565 1.075503 2.068321 2.858215 12 H 3.491441 4.629648 2.087202 1.071316 4.976438 13 H 2.765986 4.252451 2.093196 1.074270 4.895592 14 H 2.624565 2.216577 2.858215 3.897277 1.075503 15 H 4.629648 3.491441 4.976438 6.139997 2.087202 16 H 4.252451 2.765986 4.895592 6.194845 2.093196 6 7 8 9 10 6 C 0.000000 7 H 4.629468 0.000000 8 H 4.035178 1.745672 0.000000 9 H 2.829804 2.422892 2.489172 0.000000 10 H 2.817856 2.489172 3.046904 1.745672 0.000000 11 H 3.897277 2.912279 2.938669 3.682851 2.576276 12 H 6.139997 3.832789 3.831500 5.543584 4.734863 13 H 6.194845 2.839065 2.802804 4.900353 4.619464 14 H 2.068321 3.682851 2.576276 2.912279 2.938669 15 H 1.071316 5.543584 4.734863 3.832789 3.831500 16 H 1.074270 4.900353 4.619464 2.839065 2.802804 11 12 13 14 15 11 H 0.000000 12 H 2.405251 0.000000 13 H 3.039119 1.824197 0.000000 14 H 2.708921 4.495569 4.470122 0.000000 15 H 4.495569 6.628058 6.808738 2.405251 0.000000 16 H 4.470122 6.808738 6.822772 3.039119 1.824197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074996 0.767179 0.861534 2 6 0 0.074996 -0.767179 0.861534 3 6 0 0.608575 1.417459 -0.331778 4 6 0 0.608575 2.710543 -0.575906 5 6 0 -0.608575 -1.417459 -0.331778 6 6 0 -0.608575 -2.710543 -0.575906 7 1 0 0.352828 1.158928 1.776725 8 1 0 -1.128963 1.022912 0.863946 9 1 0 -0.352828 -1.158928 1.776725 10 1 0 1.128963 -1.022912 0.863946 11 1 0 1.125423 0.753649 -1.001803 12 1 0 1.114266 3.121089 -1.426462 13 1 0 0.103637 3.409811 0.064499 14 1 0 -1.125423 -0.753649 -1.001803 15 1 0 -1.114266 -3.121089 -1.426462 16 1 0 -0.103637 -3.409811 0.064499 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6909747 1.6119700 1.4598264 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 215.0593550509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.685855181 A.U. after 11 cycles Convg = 0.2059D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000741972 -0.000968250 -0.001810313 2 6 -0.001876691 -0.000997140 0.000499007 3 6 -0.000026543 0.000795250 0.000652889 4 6 0.000971967 -0.000666094 0.000592762 5 6 0.000815739 0.000571678 0.000259124 6 6 -0.000783317 0.000992846 -0.000374754 7 1 -0.000238343 0.001348347 0.000028316 8 1 -0.000276291 -0.000220413 0.000721016 9 1 0.001036694 0.000034436 0.000894275 10 1 0.000341952 0.000334140 -0.000645137 11 1 0.000543023 -0.000065700 -0.000349395 12 1 -0.001098275 -0.000086624 -0.001108233 13 1 -0.000549873 0.000487424 0.000279268 14 1 -0.000533480 0.000082229 0.000360423 15 1 0.000150274 -0.001555361 0.000012702 16 1 0.000781192 -0.000086767 -0.000011950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876691 RMS 0.000751830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001502742 RMS 0.000495175 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.11D-04 DEPred=-6.10D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 1.39D-01 DXNew= 8.4853D-01 4.1670D-01 Trust test= 1.00D+00 RLast= 1.39D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.00747 0.00806 0.01683 0.01684 Eigenvalues --- 0.02922 0.02922 0.02922 0.02925 0.04232 Eigenvalues --- 0.04255 0.05543 0.05695 0.09371 0.09452 Eigenvalues --- 0.12842 0.13484 0.14421 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16231 0.20981 0.21964 Eigenvalues --- 0.22000 0.25096 0.31038 0.32284 0.32285 Eigenvalues --- 0.32291 0.32694 0.32795 0.33348 0.33679 Eigenvalues --- 0.33682 0.33682 0.33682 0.35972 0.37367 Eigenvalues --- 0.57858 0.578831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.62338847D-04 EMin= 4.52511997D-03 Quartic linear search produced a step of 0.01805. Iteration 1 RMS(Cart)= 0.02823621 RMS(Int)= 0.00038308 Iteration 2 RMS(Cart)= 0.00059126 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000238 ClnCor: largest displacement from symmetrization is 1.83D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91334 0.00025 -0.00027 -0.00068 -0.00095 2.91238 R2 2.87470 -0.00005 -0.00008 -0.00066 -0.00074 2.87396 R3 2.04761 0.00128 -0.00011 0.00338 0.00327 2.05088 R4 2.04951 0.00079 -0.00008 0.00204 0.00196 2.05147 R5 2.87470 -0.00005 -0.00008 -0.00066 -0.00074 2.87396 R6 2.04761 0.00128 -0.00011 0.00338 0.00327 2.05088 R7 2.04951 0.00079 -0.00008 0.00204 0.00196 2.05147 R8 2.48674 0.00055 -0.00013 0.00027 0.00015 2.48689 R9 2.03241 0.00050 0.00002 0.00161 0.00163 2.03403 R10 2.02449 0.00150 -0.00010 0.00395 0.00385 2.02834 R11 2.03008 0.00073 -0.00003 0.00201 0.00198 2.03206 R12 2.48674 0.00055 -0.00013 0.00027 0.00015 2.48689 R13 2.03241 0.00050 0.00002 0.00161 0.00163 2.03403 R14 2.02449 0.00150 -0.00010 0.00395 0.00385 2.02834 R15 2.03008 0.00073 -0.00003 0.00201 0.00198 2.03206 A1 1.96246 -0.00010 -0.00037 -0.00233 -0.00270 1.95976 A2 1.89802 0.00072 -0.00017 0.00632 0.00616 1.90417 A3 1.90628 -0.00042 0.00028 -0.00288 -0.00259 1.90368 A4 1.90772 -0.00038 0.00036 0.00028 0.00064 1.90836 A5 1.91520 0.00028 0.00004 0.00052 0.00056 1.91575 A6 1.87190 -0.00009 -0.00014 -0.00186 -0.00199 1.86991 A7 1.96246 -0.00010 -0.00037 -0.00233 -0.00270 1.95976 A8 1.89802 0.00072 -0.00017 0.00632 0.00616 1.90417 A9 1.90628 -0.00042 0.00028 -0.00288 -0.00259 1.90368 A10 1.90772 -0.00038 0.00036 0.00028 0.00064 1.90836 A11 1.91520 0.00028 0.00004 0.00052 0.00056 1.91575 A12 1.87190 -0.00009 -0.00014 -0.00186 -0.00199 1.86991 A13 2.17193 0.00061 0.00010 0.00330 0.00340 2.17533 A14 2.02729 -0.00055 -0.00033 -0.00479 -0.00512 2.02216 A15 2.08394 -0.00005 0.00024 0.00151 0.00174 2.08568 A16 2.12216 0.00037 0.00003 0.00254 0.00258 2.12474 A17 2.12826 0.00012 0.00033 0.00256 0.00289 2.13115 A18 2.03276 -0.00049 -0.00036 -0.00511 -0.00547 2.02729 A19 2.17193 0.00061 0.00010 0.00330 0.00340 2.17533 A20 2.02729 -0.00055 -0.00033 -0.00479 -0.00512 2.02216 A21 2.08394 -0.00005 0.00024 0.00151 0.00174 2.08568 A22 2.12216 0.00037 0.00003 0.00254 0.00258 2.12474 A23 2.12826 0.00012 0.00033 0.00256 0.00289 2.13115 A24 2.03276 -0.00049 -0.00036 -0.00511 -0.00547 2.02729 D1 -1.11451 -0.00010 -0.00051 -0.01680 -0.01731 -1.13182 D2 3.05349 -0.00006 -0.00060 -0.01999 -0.02060 3.03289 D3 1.01589 -0.00011 -0.00050 -0.01972 -0.02022 0.99567 D4 3.05349 -0.00006 -0.00060 -0.01999 -0.02060 3.03289 D5 0.93830 -0.00001 -0.00070 -0.02319 -0.02389 0.91441 D6 -1.09929 -0.00007 -0.00060 -0.02292 -0.02352 -1.12281 D7 1.01589 -0.00011 -0.00050 -0.01972 -0.02022 0.99567 D8 -1.09929 -0.00007 -0.00060 -0.02292 -0.02352 -1.12281 D9 -3.13688 -0.00013 -0.00050 -0.02264 -0.02314 3.12316 D10 3.12101 -0.00058 -0.00022 -0.03494 -0.03516 3.08585 D11 -0.02840 -0.00054 -0.00024 -0.03250 -0.03274 -0.06114 D12 -1.05255 0.00000 -0.00042 -0.02829 -0.02871 -1.08126 D13 2.08122 0.00005 -0.00044 -0.02584 -0.02629 2.05494 D14 0.99566 -0.00017 -0.00036 -0.03007 -0.03042 0.96524 D15 -2.15374 -0.00012 -0.00038 -0.02762 -0.02800 -2.18174 D16 3.12101 -0.00058 -0.00022 -0.03494 -0.03516 3.08585 D17 -0.02840 -0.00054 -0.00024 -0.03250 -0.03274 -0.06114 D18 -1.05255 0.00000 -0.00042 -0.02829 -0.02871 -1.08126 D19 2.08122 0.00005 -0.00044 -0.02584 -0.02629 2.05494 D20 0.99566 -0.00017 -0.00036 -0.03007 -0.03042 0.96524 D21 -2.15374 -0.00012 -0.00038 -0.02762 -0.02800 -2.18174 D22 3.13049 0.00005 -0.00006 0.00191 0.00185 3.13234 D23 -0.01078 0.00004 -0.00006 0.00156 0.00150 -0.00928 D24 -0.00305 0.00001 -0.00004 -0.00059 -0.00062 -0.00367 D25 3.13886 0.00000 -0.00004 -0.00093 -0.00097 3.13789 D26 3.13049 0.00005 -0.00006 0.00191 0.00185 3.13234 D27 -0.01078 0.00004 -0.00006 0.00156 0.00150 -0.00928 D28 -0.00305 0.00001 -0.00004 -0.00059 -0.00062 -0.00367 D29 3.13886 0.00000 -0.00004 -0.00093 -0.00097 3.13789 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.106677 0.001800 NO RMS Displacement 0.028454 0.001200 NO Predicted change in Energy=-8.285891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303526 1.015445 0.419585 2 6 0 1.030795 0.244222 0.420863 3 6 0 -1.127734 0.739905 -0.828491 4 6 0 -2.331313 1.223031 -1.051781 5 6 0 0.826503 -1.261653 0.480382 6 6 0 1.795867 -2.150448 0.433009 7 1 0 -0.099006 2.079100 0.487684 8 1 0 -0.872241 0.741851 1.302882 9 1 0 1.623026 0.560582 1.273509 10 1 0 1.591324 0.503639 -0.471893 11 1 0 -0.666060 0.105636 -1.565458 12 1 0 -2.868849 1.004582 -1.954786 13 1 0 -2.832920 1.857634 -0.343278 14 1 0 -0.193161 -1.593851 0.572524 15 1 0 1.598909 -3.204181 0.487216 16 1 0 2.828382 -1.865492 0.338035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541168 0.000000 3 C 1.520835 2.542801 0.000000 4 C 2.513947 3.798751 1.316005 0.000000 5 C 2.542801 1.520835 3.088435 4.300346 0.000000 6 C 3.798751 2.513947 4.300346 5.533406 1.316005 7 H 1.085277 2.155850 2.141037 2.843589 3.466590 8 H 1.085589 2.155722 2.146633 2.811559 2.752502 9 H 2.155850 1.085277 3.466590 4.634934 2.141037 10 H 2.155722 1.085589 2.752502 4.029997 2.146633 11 H 2.213499 2.616103 1.076364 2.070145 2.877966 12 H 3.495517 4.629155 2.090472 1.073352 4.972071 13 H 2.772919 4.256207 2.095807 1.075317 4.878498 14 H 2.616103 2.213499 2.877966 3.891642 1.076364 15 H 4.629155 3.495517 4.972071 6.116810 2.090472 16 H 4.256207 2.772919 4.878498 6.171954 2.095807 6 7 8 9 10 6 C 0.000000 7 H 4.634934 0.000000 8 H 4.029997 1.746618 0.000000 9 H 2.843589 2.426688 2.502015 0.000000 10 H 2.811559 2.502015 3.045608 1.746618 0.000000 11 H 3.891642 2.903704 2.945277 3.675136 2.539700 12 H 6.116810 3.846073 3.829866 5.549412 4.726845 13 H 6.171954 2.865978 2.792683 4.914448 4.628583 14 H 2.070145 3.675136 2.539700 2.903704 2.945277 15 H 1.073352 5.549412 4.726845 3.846073 3.829866 16 H 1.075317 4.914448 4.628583 2.865978 2.792683 11 12 13 14 15 11 H 0.000000 12 H 2.410800 0.000000 13 H 3.042778 1.823718 0.000000 14 H 2.771796 4.505380 4.440694 0.000000 15 H 4.505380 6.605901 6.778849 2.410800 0.000000 16 H 4.440694 6.778849 6.810007 3.042778 1.823718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060045 0.768241 0.867415 2 6 0 0.060045 -0.768241 0.867415 3 6 0 0.647259 1.402021 -0.320432 4 6 0 0.647259 2.689926 -0.590933 5 6 0 -0.647259 -1.402021 -0.320432 6 6 0 -0.647259 -2.689926 -0.590933 7 1 0 0.363614 1.157579 1.787608 8 1 0 -1.110518 1.041960 0.857961 9 1 0 -0.363614 -1.157579 1.787608 10 1 0 1.110518 -1.041960 0.857961 11 1 0 1.181100 0.725063 -0.964872 12 1 0 1.170190 3.088711 -1.439223 13 1 0 0.125432 3.402693 0.022229 14 1 0 -1.181100 -0.725063 -0.964872 15 1 0 -1.170190 -3.088711 -1.439223 16 1 0 -0.125432 -3.402693 0.022229 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5236709 1.6194642 1.4659118 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 215.0577507936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.685976382 A.U. after 11 cycles Convg = 0.1622D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000037397 0.000109139 -0.000259370 2 6 -0.000064874 -0.000156732 0.000227617 3 6 0.000082782 -0.000081011 0.000251109 4 6 -0.000403702 -0.000325047 -0.000105816 5 6 0.000004429 0.000232064 -0.000150327 6 6 -0.000004504 -0.000381986 -0.000365916 7 1 0.000123980 0.000071477 -0.000240723 8 1 -0.000184539 0.000236258 0.000117348 9 1 -0.000135377 -0.000091216 0.000227553 10 1 0.000319590 -0.000002342 0.000038721 11 1 -0.000061228 0.000401693 -0.000242349 12 1 0.000104411 -0.000005614 -0.000060974 13 1 0.000164061 -0.000058873 0.000137571 14 1 0.000194097 -0.000171556 0.000395896 15 1 -0.000095331 0.000021342 0.000071468 16 1 -0.000081193 0.000202405 -0.000041806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403702 RMS 0.000194374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000311627 RMS 0.000149632 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.21D-04 DEPred=-8.29D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4853D-01 3.7490D-01 Trust test= 1.46D+00 RLast= 1.25D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00197 0.00614 0.00806 0.01686 0.01701 Eigenvalues --- 0.02922 0.02922 0.02922 0.02940 0.04243 Eigenvalues --- 0.04297 0.05539 0.05724 0.09355 0.09400 Eigenvalues --- 0.12829 0.14059 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16172 0.17501 0.21548 0.21956 Eigenvalues --- 0.22000 0.25177 0.31055 0.32284 0.32285 Eigenvalues --- 0.32309 0.32694 0.32743 0.33352 0.33682 Eigenvalues --- 0.33682 0.33682 0.33683 0.36054 0.42575 Eigenvalues --- 0.57883 0.581001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.71241665D-05. DIIS coeffs: 1.95479 -0.95479 Iteration 1 RMS(Cart)= 0.08990087 RMS(Int)= 0.00335098 Iteration 2 RMS(Cart)= 0.00514197 RMS(Int)= 0.00001048 Iteration 3 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000844 ClnCor: largest displacement from symmetrization is 2.04D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91238 0.00029 -0.00091 -0.00178 -0.00269 2.90969 R2 2.87396 0.00009 -0.00071 -0.00059 -0.00130 2.87266 R3 2.05088 0.00008 0.00312 0.00061 0.00373 2.05461 R4 2.05147 0.00013 0.00187 0.00057 0.00244 2.05391 R5 2.87396 0.00009 -0.00071 -0.00059 -0.00130 2.87266 R6 2.05088 0.00008 0.00312 0.00061 0.00373 2.05461 R7 2.05147 0.00013 0.00187 0.00057 0.00244 2.05391 R8 2.48689 -0.00001 0.00014 -0.00188 -0.00174 2.48515 R9 2.03403 -0.00010 0.00155 0.00028 0.00183 2.03587 R10 2.02834 0.00000 0.00367 0.00063 0.00430 2.03264 R11 2.03206 -0.00002 0.00189 0.00028 0.00217 2.03423 R12 2.48689 -0.00001 0.00014 -0.00188 -0.00174 2.48515 R13 2.03403 -0.00010 0.00155 0.00028 0.00183 2.03587 R14 2.02834 0.00000 0.00367 0.00063 0.00430 2.03264 R15 2.03206 -0.00002 0.00189 0.00028 0.00217 2.03423 A1 1.95976 0.00010 -0.00258 -0.00494 -0.00753 1.95222 A2 1.90417 0.00008 0.00588 0.00390 0.00979 1.91397 A3 1.90368 -0.00003 -0.00248 0.00145 -0.00105 1.90264 A4 1.90836 -0.00010 0.00061 0.00391 0.00454 1.91290 A5 1.91575 -0.00007 0.00053 -0.00104 -0.00054 1.91521 A6 1.86991 0.00001 -0.00190 -0.00320 -0.00509 1.86482 A7 1.95976 0.00010 -0.00258 -0.00494 -0.00753 1.95222 A8 1.90417 0.00008 0.00588 0.00390 0.00979 1.91397 A9 1.90368 -0.00003 -0.00248 0.00145 -0.00105 1.90264 A10 1.90836 -0.00010 0.00061 0.00391 0.00454 1.91290 A11 1.91575 -0.00007 0.00053 -0.00104 -0.00054 1.91521 A12 1.86991 0.00001 -0.00190 -0.00320 -0.00509 1.86482 A13 2.17533 0.00005 0.00324 0.00431 0.00755 2.18288 A14 2.02216 0.00020 -0.00489 -0.00526 -0.01015 2.01201 A15 2.08568 -0.00025 0.00166 0.00095 0.00261 2.08829 A16 2.12474 0.00001 0.00246 0.00231 0.00477 2.12951 A17 2.13115 -0.00022 0.00276 0.00340 0.00616 2.13731 A18 2.02729 0.00022 -0.00522 -0.00571 -0.01093 2.01636 A19 2.17533 0.00005 0.00324 0.00431 0.00755 2.18288 A20 2.02216 0.00020 -0.00489 -0.00526 -0.01015 2.01201 A21 2.08568 -0.00025 0.00166 0.00095 0.00261 2.08829 A22 2.12474 0.00001 0.00246 0.00231 0.00477 2.12951 A23 2.13115 -0.00022 0.00276 0.00340 0.00616 2.13731 A24 2.02729 0.00022 -0.00522 -0.00571 -0.01093 2.01636 D1 -1.13182 0.00008 -0.01653 0.00621 -0.01033 -1.14216 D2 3.03289 0.00008 -0.01967 0.00181 -0.01787 3.01502 D3 0.99567 0.00004 -0.01931 0.00263 -0.01668 0.97899 D4 3.03289 0.00008 -0.01967 0.00181 -0.01787 3.01502 D5 0.91441 0.00007 -0.02281 -0.00260 -0.02541 0.88900 D6 -1.12281 0.00003 -0.02245 -0.00178 -0.02422 -1.14702 D7 0.99567 0.00004 -0.01931 0.00263 -0.01668 0.97899 D8 -1.12281 0.00003 -0.02245 -0.00178 -0.02422 -1.14702 D9 3.12316 -0.00001 -0.02209 -0.00095 -0.02303 3.10013 D10 3.08585 -0.00029 -0.03357 -0.08596 -0.11953 2.96632 D11 -0.06114 -0.00031 -0.03126 -0.08745 -0.11871 -0.17985 D12 -1.08126 -0.00018 -0.02741 -0.08157 -0.10898 -1.19024 D13 2.05494 -0.00020 -0.02510 -0.08306 -0.10816 1.94678 D14 0.96524 -0.00027 -0.02905 -0.08375 -0.11280 0.85244 D15 -2.18174 -0.00029 -0.02673 -0.08524 -0.11198 -2.29373 D16 3.08585 -0.00029 -0.03357 -0.08596 -0.11953 2.96632 D17 -0.06114 -0.00031 -0.03126 -0.08745 -0.11871 -0.17985 D18 -1.08126 -0.00018 -0.02741 -0.08157 -0.10898 -1.19024 D19 2.05494 -0.00020 -0.02510 -0.08306 -0.10816 1.94678 D20 0.96524 -0.00027 -0.02905 -0.08375 -0.11280 0.85244 D21 -2.18174 -0.00029 -0.02673 -0.08524 -0.11198 -2.29373 D22 3.13234 -0.00007 0.00177 -0.00472 -0.00294 3.12940 D23 -0.00928 -0.00005 0.00143 -0.00367 -0.00223 -0.01151 D24 -0.00367 -0.00004 -0.00060 -0.00316 -0.00376 -0.00743 D25 3.13789 -0.00002 -0.00093 -0.00211 -0.00304 3.13484 D26 3.13234 -0.00007 0.00177 -0.00472 -0.00294 3.12940 D27 -0.00928 -0.00005 0.00143 -0.00367 -0.00223 -0.01151 D28 -0.00367 -0.00004 -0.00060 -0.00316 -0.00376 -0.00743 D29 3.13789 -0.00002 -0.00093 -0.00211 -0.00304 3.13484 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.312220 0.001800 NO RMS Displacement 0.091585 0.001200 NO Predicted change in Energy=-1.667110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283650 1.048024 0.421679 2 6 0 1.040428 0.262755 0.452872 3 6 0 -1.077975 0.767954 -0.843809 4 6 0 -2.319272 1.146809 -1.056178 5 6 0 0.806971 -1.237345 0.530632 6 6 0 1.736947 -2.155423 0.383232 7 1 0 -0.079036 2.113286 0.495625 8 1 0 -0.875105 0.779649 1.293153 9 1 0 1.636178 0.583764 1.303844 10 1 0 1.613441 0.499187 -0.439914 11 1 0 -0.550799 0.218132 -1.605668 12 1 0 -2.831742 0.930865 -1.976895 13 1 0 -2.890003 1.692414 -0.324493 14 1 0 -0.209597 -1.535174 0.726939 15 1 0 1.518273 -3.205858 0.459022 16 1 0 2.764934 -1.909038 0.179962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539742 0.000000 3 C 1.520148 2.534608 0.000000 4 C 2.517454 3.787660 1.315085 0.000000 5 C 2.534608 1.520148 3.076253 4.239758 0.000000 6 C 3.787660 2.517454 4.239758 5.424901 1.315085 7 H 1.087253 2.163214 2.145199 2.891510 3.465972 8 H 1.086881 2.154651 2.146601 2.782046 2.734792 9 H 2.163214 1.087253 3.465972 4.640292 2.145199 10 H 2.154651 1.086881 2.734792 4.033041 2.146601 11 H 2.206858 2.602226 1.077334 2.071685 2.919885 12 H 3.501378 4.619939 2.094307 1.075629 4.922302 13 H 2.786590 4.253999 2.099466 1.076467 4.793991 14 H 2.602226 2.206858 2.919885 3.850100 1.077334 15 H 4.619939 3.501378 4.922302 5.997357 2.094307 16 H 4.253999 2.786590 4.793991 6.059323 2.099466 6 7 8 9 10 6 C 0.000000 7 H 4.640292 0.000000 8 H 4.033041 1.745957 0.000000 9 H 2.891510 2.436107 2.518934 0.000000 10 H 2.782046 2.518934 3.045495 1.745957 0.000000 11 H 3.850100 2.868728 2.970461 3.658116 2.474249 12 H 5.997357 3.884439 3.813726 5.553920 4.723166 13 H 6.059323 2.958254 2.740389 4.936284 4.660270 14 H 2.071685 3.658116 2.474249 2.868728 2.970461 15 H 1.075629 5.553920 4.723166 3.884439 3.813726 16 H 1.076467 4.936284 4.660270 2.958254 2.740389 11 12 13 14 15 11 H 0.000000 12 H 2.418367 0.000000 13 H 3.047424 1.820380 0.000000 14 H 2.937951 4.501967 4.325207 0.000000 15 H 4.501967 6.478332 6.636253 2.418367 0.000000 16 H 4.325207 6.636253 6.723336 3.047424 1.820380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004822 0.769856 0.898268 2 6 0 0.004822 -0.769856 0.898268 3 6 0 0.754267 1.340491 -0.288749 4 6 0 0.754267 2.605469 -0.648303 5 6 0 -0.754267 -1.340491 -0.288749 6 6 0 -0.754267 -2.605469 -0.648303 7 1 0 0.433145 1.138437 1.822633 8 1 0 -1.034385 1.117501 0.876968 9 1 0 -0.433145 -1.138437 1.822633 10 1 0 1.034385 -1.117501 0.876968 11 1 0 1.329026 0.625764 -0.853963 12 1 0 1.319502 2.958228 -1.492725 13 1 0 0.191850 3.356189 -0.120205 14 1 0 -1.329026 -0.625764 -0.853963 15 1 0 -1.319502 -2.958228 -1.492725 16 1 0 -0.191850 -3.356189 -0.120205 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8572717 1.6650430 1.4959139 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 215.3829094061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.686319642 A.U. after 11 cycles Convg = 0.4652D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001771588 0.001239465 0.001700556 2 6 0.002648898 0.000280081 -0.000686717 3 6 0.001728844 -0.001003876 -0.000212530 4 6 -0.003646794 0.000444841 -0.000969177 5 6 -0.001824628 0.000837975 0.000101841 6 6 0.002148776 -0.003039484 -0.000761966 7 1 0.000815365 -0.001248226 -0.001128355 8 1 0.000093262 0.000760197 -0.000547033 9 1 -0.001808935 -0.000472688 -0.000019837 10 1 0.000198296 -0.000255204 0.000883964 11 1 -0.000955572 0.001033706 -0.000321558 12 1 0.001687545 -0.000130883 0.000954037 13 1 0.001365345 -0.000549553 0.000297745 14 1 0.001129225 -0.000732930 0.000522235 15 1 -0.000726671 0.001795166 0.000156371 16 1 -0.001081369 0.001041414 0.000030424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003646794 RMS 0.001267244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001607146 RMS 0.000751758 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.43D-04 DEPred=-1.67D-04 R= 2.06D+00 SS= 1.41D+00 RLast= 3.99D-01 DXNew= 8.4853D-01 1.1976D+00 Trust test= 2.06D+00 RLast= 3.99D-01 DXMaxT set to 8.49D-01 Eigenvalues --- -1.23958 0.00004 0.00657 0.00806 0.01693 Eigenvalues --- 0.01706 0.02922 0.02922 0.02928 0.02947 Eigenvalues --- 0.04270 0.04950 0.05531 0.05813 0.09307 Eigenvalues --- 0.09439 0.12792 0.14039 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16216 0.18847 0.21934 Eigenvalues --- 0.22000 0.25133 0.29748 0.31427 0.32284 Eigenvalues --- 0.32285 0.32386 0.32694 0.33013 0.33372 Eigenvalues --- 0.33682 0.33682 0.33682 0.33683 0.36449 Eigenvalues --- 0.57883 0.580931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 2 is 4.27D-05 Eigenvector: D16 D10 D17 D11 D20 1 0.30001 0.30001 0.29869 0.29869 0.28064 D14 D21 D15 D18 D12 1 0.28064 0.27932 0.27932 0.26987 0.26987 Use linear search instead of GDIIS. RFO step: Lambda=-1.23961173D+00 EMin=-1.23958198D+00 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -6.07D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.38005188 RMS(Int)= 0.04499631 Iteration 2 RMS(Cart)= 0.08325918 RMS(Int)= 0.00360748 Iteration 3 RMS(Cart)= 0.00386197 RMS(Int)= 0.00244455 Iteration 4 RMS(Cart)= 0.00001494 RMS(Int)= 0.00244452 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00244452 ClnCor: largest displacement from symmetrization is 2.72D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90969 0.00087 0.00000 0.08305 0.08305 2.99274 R2 2.87266 0.00015 0.00000 0.00042 0.00042 2.87309 R3 2.05461 -0.00115 0.00000 -0.15616 -0.15616 1.89845 R4 2.05391 -0.00068 0.00000 -0.10731 -0.10731 1.94660 R5 2.87266 0.00015 0.00000 0.00042 0.00042 2.87309 R6 2.05461 -0.00115 0.00000 -0.15616 -0.15616 1.89845 R7 2.05391 -0.00068 0.00000 -0.10731 -0.10731 1.94660 R8 2.48515 0.00045 0.00000 0.08055 0.08055 2.56571 R9 2.03587 -0.00077 0.00000 -0.08273 -0.08273 1.95314 R10 2.03264 -0.00159 0.00000 -0.20263 -0.20263 1.83001 R11 2.03423 -0.00080 0.00000 -0.09660 -0.09660 1.93763 R12 2.48515 0.00045 0.00000 0.08055 0.08055 2.56571 R13 2.03587 -0.00077 0.00000 -0.08273 -0.08273 1.95314 R14 2.03264 -0.00159 0.00000 -0.20263 -0.20263 1.83001 R15 2.03423 -0.00080 0.00000 -0.09660 -0.09660 1.93763 A1 1.95222 0.00133 0.00000 0.19425 0.19574 2.14796 A2 1.91397 -0.00092 0.00000 -0.15888 -0.15499 1.75897 A3 1.90264 0.00001 0.00000 0.00064 -0.00119 1.90145 A4 1.91290 -0.00032 0.00000 -0.04430 -0.03611 1.87679 A5 1.91521 -0.00057 0.00000 -0.07018 -0.07490 1.84032 A6 1.86482 0.00044 0.00000 0.07261 0.06995 1.93477 A7 1.95222 0.00133 0.00000 0.19425 0.19574 2.14796 A8 1.91397 -0.00092 0.00000 -0.15888 -0.15499 1.75897 A9 1.90264 0.00001 0.00000 0.00064 -0.00119 1.90145 A10 1.91290 -0.00032 0.00000 -0.04430 -0.03611 1.87679 A11 1.91521 -0.00057 0.00000 -0.07018 -0.07490 1.84032 A12 1.86482 0.00044 0.00000 0.07261 0.06995 1.93477 A13 2.18288 -0.00117 0.00000 -0.19362 -0.19363 1.98925 A14 2.01201 0.00160 0.00000 0.21721 0.21720 2.22921 A15 2.08829 -0.00043 0.00000 -0.02361 -0.02362 2.06467 A16 2.12951 -0.00064 0.00000 -0.10481 -0.10485 2.02466 A17 2.13731 -0.00096 0.00000 -0.11566 -0.11570 2.02161 A18 2.01636 0.00161 0.00000 0.22048 0.22044 2.23680 A19 2.18288 -0.00117 0.00000 -0.19362 -0.19363 1.98925 A20 2.01201 0.00160 0.00000 0.21721 0.21720 2.22921 A21 2.08829 -0.00043 0.00000 -0.02361 -0.02362 2.06467 A22 2.12951 -0.00064 0.00000 -0.10481 -0.10485 2.02466 A23 2.13731 -0.00096 0.00000 -0.11566 -0.11570 2.02161 A24 2.01636 0.00161 0.00000 0.22048 0.22044 2.23680 D1 -1.14216 0.00002 0.00000 -0.02094 -0.02876 -1.17092 D2 3.01502 0.00018 0.00000 0.01545 0.01445 3.02947 D3 0.97899 0.00016 0.00000 0.01751 0.01460 0.99359 D4 3.01502 0.00018 0.00000 0.01545 0.01445 3.02947 D5 0.88900 0.00034 0.00000 0.05184 0.05767 0.94667 D6 -1.14702 0.00032 0.00000 0.05390 0.05781 -1.08921 D7 0.97899 0.00016 0.00000 0.01751 0.01460 0.99359 D8 -1.14702 0.00032 0.00000 0.05390 0.05781 -1.08921 D9 3.10013 0.00031 0.00000 0.05596 0.05795 -3.12510 D10 2.96632 -0.00006 0.00000 0.03603 0.03450 3.00083 D11 -0.17985 -0.00014 0.00000 0.02942 0.02749 -0.15236 D12 -1.19024 -0.00057 0.00000 -0.06630 -0.06595 -1.25619 D13 1.94678 -0.00064 0.00000 -0.07291 -0.07296 1.87382 D14 0.85244 -0.00056 0.00000 -0.04512 -0.04334 0.80910 D15 -2.29373 -0.00063 0.00000 -0.05173 -0.05036 -2.34408 D16 2.96632 -0.00006 0.00000 0.03603 0.03450 3.00083 D17 -0.17985 -0.00014 0.00000 0.02942 0.02749 -0.15236 D18 -1.19024 -0.00057 0.00000 -0.06630 -0.06595 -1.25619 D19 1.94678 -0.00064 0.00000 -0.07291 -0.07296 1.87382 D20 0.85244 -0.00056 0.00000 -0.04512 -0.04334 0.80910 D21 -2.29373 -0.00063 0.00000 -0.05173 -0.05036 -2.34408 D22 3.12940 -0.00010 0.00000 -0.00085 -0.00052 3.12888 D23 -0.01151 -0.00015 0.00000 -0.01678 -0.01644 -0.02795 D24 -0.00743 -0.00003 0.00000 0.00547 0.00513 -0.00230 D25 3.13484 -0.00008 0.00000 -0.01045 -0.01079 3.12405 D26 3.12940 -0.00010 0.00000 -0.00085 -0.00052 3.12888 D27 -0.01151 -0.00015 0.00000 -0.01678 -0.01644 -0.02795 D28 -0.00743 -0.00003 0.00000 0.00547 0.00513 -0.00230 D29 3.13484 -0.00008 0.00000 -0.01045 -0.01079 3.12405 Item Value Threshold Converged? Maximum Force 0.001607 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 1.093280 0.001800 NO RMS Displacement 0.414014 0.001200 NO Predicted change in Energy=-4.502240D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382044 0.900996 0.192136 2 6 0 0.907046 0.008334 0.414568 3 6 0 -1.244352 0.816233 -1.057171 4 6 0 -2.394550 1.533857 -0.983369 5 6 0 0.849902 -1.499440 0.601337 6 6 0 2.066842 -2.101463 0.604664 7 1 0 0.019504 1.821426 0.220824 8 1 0 -1.028131 0.758014 0.981582 9 1 0 1.266043 0.405207 1.264784 10 1 0 1.560091 0.163367 -0.366837 11 1 0 -1.046836 0.295379 -1.927766 12 1 0 -2.961352 1.509403 -1.768185 13 1 0 -2.560100 2.022604 -0.097332 14 1 0 0.011126 -2.089280 0.730878 15 1 0 2.065331 -3.061357 0.732724 16 1 0 2.871478 -1.483281 0.457168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583690 0.000000 3 C 1.520372 2.728962 0.000000 4 C 2.415058 3.896406 1.357713 0.000000 5 C 2.728962 1.520372 3.535378 4.715788 0.000000 6 C 3.896406 2.415058 4.715788 5.970043 1.357713 7 H 1.004617 2.027947 2.059373 2.713012 3.444199 8 H 1.030095 2.151380 2.051013 2.515962 2.961030 9 H 2.027947 1.004617 3.444199 4.441620 2.059373 10 H 2.151380 1.030095 2.961030 4.230548 2.051013 11 H 2.302761 3.063752 1.033556 2.059623 3.635293 12 H 3.296339 4.688510 1.983460 0.968400 5.403095 13 H 2.466926 4.042329 2.026775 1.025350 4.951874 14 H 3.063752 2.302761 3.635293 4.674724 1.033556 15 H 4.688510 3.296339 5.403095 6.629593 1.983460 16 H 4.042329 2.466926 4.951874 6.237734 2.026775 6 7 8 9 10 6 C 0.000000 7 H 4.441620 0.000000 8 H 4.230548 1.675451 0.000000 9 H 2.713012 2.156244 2.338357 0.000000 10 H 2.515962 2.338357 2.978377 1.675451 0.000000 11 H 4.674724 2.842946 2.945961 3.943837 3.041380 12 H 6.629593 3.597085 3.444292 5.318743 4.921284 13 H 6.237734 2.606924 2.260569 4.371580 4.528286 14 H 2.059623 3.943837 3.041380 2.842946 2.945961 15 H 0.968400 5.318743 4.921284 3.597085 3.444292 16 H 1.025350 4.371580 4.528286 2.606924 2.260569 11 12 13 14 15 11 H 0.000000 12 H 2.272597 0.000000 13 H 2.936625 1.793357 0.000000 14 H 3.724818 5.294475 4.919830 0.000000 15 H 5.294475 7.239747 6.923169 2.272597 0.000000 16 H 4.919830 6.923169 6.488509 2.936625 1.793357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093281 0.786331 0.655841 2 6 0 0.093281 -0.786331 0.655841 3 6 0 0.508130 1.693082 -0.406062 4 6 0 0.093281 2.983564 -0.328979 5 6 0 -0.508130 -1.693082 -0.406062 6 6 0 -0.093281 -2.983564 -0.328979 7 1 0 0.331327 1.025948 1.534219 8 1 0 -1.100156 1.003662 0.663877 9 1 0 -0.331327 -1.025948 1.534219 10 1 0 1.100156 -1.003662 0.663877 11 1 0 1.182681 1.438692 -1.146673 12 1 0 0.467020 3.589621 -0.985342 13 1 0 -0.587670 3.190585 0.409121 14 1 0 -1.182681 -1.438692 -1.146673 15 1 0 -0.467020 -3.589621 -0.985342 16 1 0 0.587670 -3.190585 0.409121 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1170756 1.3833803 1.3240823 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.4673694027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.613503285 A.U. after 12 cycles Convg = 0.8256D-08 -V/T = 1.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.021429502 -0.076285461 -0.037379895 2 6 -0.079118160 -0.023634209 -0.029286387 3 6 -0.050390470 0.044588068 0.038504829 4 6 0.119944911 -0.057647844 0.033276147 5 6 0.077130555 0.001727109 -0.007603399 6 6 -0.097997199 0.095662390 -0.007912889 7 1 0.020046792 0.069071302 0.004884622 8 1 -0.021817679 -0.003636532 0.037972458 9 1 0.034428932 0.025283402 0.058068722 10 1 0.027727373 0.013872420 -0.031143086 11 1 0.017503950 -0.019993956 -0.023448654 12 1 -0.075756688 0.010104963 -0.077733092 13 1 -0.022124224 0.025887790 0.028135448 14 1 -0.034081475 -0.008719156 0.004291302 15 1 0.020247164 -0.106250261 0.013585066 16 1 0.042826719 0.009969976 -0.004211190 ------------------------------------------------------------------- Cartesian Forces: Max 0.119944911 RMS 0.047750138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.107081910 RMS 0.027950314 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 3 4 6 5 DE= 7.28D-02 DEPred=-4.50D-01 R=-1.62D-01 Trust test=-1.62D-01 RLast= 8.48D-01 DXMaxT set to 4.24D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00713 0.00806 0.01546 0.01566 Eigenvalues --- 0.02922 0.02923 0.02926 0.02942 0.03357 Eigenvalues --- 0.03789 0.05506 0.05746 0.10785 0.10805 Eigenvalues --- 0.13161 0.13764 0.14836 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.16234 0.20745 0.22000 Eigenvalues --- 0.22310 0.25388 0.31069 0.32284 0.32285 Eigenvalues --- 0.32343 0.32632 0.32694 0.33349 0.33673 Eigenvalues --- 0.33682 0.33682 0.33682 0.36206 0.48317 Eigenvalues --- 0.57883 0.596201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.32873702D-03 EMin= 6.16614598D-05 Quartic linear search produced a step of -0.96464. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.34045954 RMS(Int)= 0.04181913 Iteration 2 RMS(Cart)= 0.13204756 RMS(Int)= 0.00510125 Iteration 3 RMS(Cart)= 0.00727275 RMS(Int)= 0.00008898 Iteration 4 RMS(Cart)= 0.00002957 RMS(Int)= 0.00008630 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008630 ClnCor: largest displacement from symmetrization is 3.32D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99274 -0.01224 -0.08011 0.00156 -0.07855 2.91419 R2 2.87309 0.00701 -0.00041 -0.00108 -0.00148 2.87160 R3 1.89845 0.07144 0.15064 0.00050 0.15114 2.04959 R4 1.94660 0.04329 0.10352 -0.00031 0.10321 2.04981 R5 2.87309 0.00701 -0.00041 -0.00108 -0.00148 2.87160 R6 1.89845 0.07144 0.15064 0.00050 0.15114 2.04959 R7 1.94660 0.04329 0.10352 -0.00031 0.10321 2.04981 R8 2.56571 -0.03102 -0.07771 0.00205 -0.07566 2.49005 R9 1.95314 0.03317 0.07980 -0.00043 0.07938 2.03252 R10 1.83001 0.10708 0.19547 0.00039 0.19586 2.02587 R11 1.93763 0.04022 0.09318 -0.00022 0.09296 2.03060 R12 2.56571 -0.03102 -0.07771 0.00205 -0.07566 2.49005 R13 1.95314 0.03317 0.07980 -0.00043 0.07938 2.03252 R14 1.83001 0.10708 0.19547 0.00039 0.19586 2.02587 R15 1.93763 0.04022 0.09318 -0.00022 0.09296 2.03060 A1 2.14796 -0.02908 -0.18881 0.00163 -0.18735 1.96061 A2 1.75897 0.01497 0.14951 0.00371 0.15332 1.91229 A3 1.90145 0.00279 0.00115 -0.00189 -0.00093 1.90052 A4 1.87679 0.00338 0.03483 0.00063 0.03539 1.91219 A5 1.84032 0.01423 0.07225 -0.00217 0.06998 1.91030 A6 1.93477 -0.00659 -0.06747 -0.00205 -0.06930 1.86546 A7 2.14796 -0.02908 -0.18881 0.00163 -0.18735 1.96061 A8 1.75897 0.01497 0.14951 0.00371 0.15332 1.91229 A9 1.90145 0.00279 0.00115 -0.00189 -0.00093 1.90052 A10 1.87679 0.00338 0.03483 0.00063 0.03539 1.91219 A11 1.84032 0.01423 0.07225 -0.00217 0.06998 1.91030 A12 1.93477 -0.00659 -0.06747 -0.00205 -0.06930 1.86546 A13 1.98925 0.03430 0.18678 0.00037 0.18715 2.17640 A14 2.22921 -0.02930 -0.20952 -0.00155 -0.21106 2.01814 A15 2.06467 -0.00500 0.02278 0.00118 0.02396 2.08864 A16 2.02466 0.01312 0.10115 0.00085 0.10201 2.12667 A17 2.02161 0.01114 0.11161 0.00092 0.11253 2.13414 A18 2.23680 -0.02424 -0.21264 -0.00179 -0.21442 2.02238 A19 1.98925 0.03430 0.18678 0.00037 0.18715 2.17640 A20 2.22921 -0.02930 -0.20952 -0.00155 -0.21106 2.01814 A21 2.06467 -0.00500 0.02278 0.00118 0.02396 2.08864 A22 2.02466 0.01312 0.10115 0.00085 0.10201 2.12667 A23 2.02161 0.01114 0.11161 0.00092 0.11253 2.13414 A24 2.23680 -0.02424 -0.21264 -0.00179 -0.21442 2.02238 D1 -1.17092 0.00119 0.02774 -0.00723 0.02061 -1.15031 D2 3.02947 0.00092 -0.01394 -0.01219 -0.02617 3.00330 D3 0.99359 0.00008 -0.01408 -0.01094 -0.02494 0.96865 D4 3.02947 0.00092 -0.01394 -0.01219 -0.02617 3.00330 D5 0.94667 0.00064 -0.05563 -0.01715 -0.07295 0.87372 D6 -1.08921 -0.00019 -0.05577 -0.01590 -0.07172 -1.16093 D7 0.99359 0.00008 -0.01408 -0.01094 -0.02494 0.96865 D8 -1.08921 -0.00019 -0.05577 -0.01590 -0.07172 -1.16093 D9 -3.12510 -0.00103 -0.05590 -0.01465 -0.07048 3.08761 D10 3.00083 -0.00327 -0.03328 -0.12561 -0.15873 2.84209 D11 -0.15236 -0.00347 -0.02652 -0.12492 -0.15130 -0.30366 D12 -1.25619 0.00069 0.06362 -0.11889 -0.05527 -1.31146 D13 1.87382 0.00049 0.07038 -0.11819 -0.04784 1.82598 D14 0.80910 0.00194 0.04181 -0.12205 -0.08036 0.72874 D15 -2.34408 0.00173 0.04858 -0.12135 -0.07293 -2.41701 D16 3.00083 -0.00327 -0.03328 -0.12561 -0.15873 2.84209 D17 -0.15236 -0.00347 -0.02652 -0.12492 -0.15130 -0.30366 D18 -1.25619 0.00069 0.06362 -0.11889 -0.05527 -1.31146 D19 1.87382 0.00049 0.07038 -0.11819 -0.04784 1.82598 D20 0.80910 0.00194 0.04181 -0.12205 -0.08036 0.72874 D21 -2.34408 0.00173 0.04858 -0.12135 -0.07293 -2.41701 D22 3.12888 -0.00096 0.00050 -0.00246 -0.00194 3.12695 D23 -0.02795 0.00022 0.01586 -0.00353 0.01235 -0.01560 D24 -0.00230 -0.00056 -0.00495 -0.00306 -0.00803 -0.01033 D25 3.12405 0.00061 0.01041 -0.00413 0.00626 3.13031 D26 3.12888 -0.00096 0.00050 -0.00246 -0.00194 3.12695 D27 -0.02795 0.00022 0.01586 -0.00353 0.01235 -0.01560 D28 -0.00230 -0.00056 -0.00495 -0.00306 -0.00803 -0.01033 D29 3.12405 0.00061 0.01041 -0.00413 0.00626 3.13031 Item Value Threshold Converged? Maximum Force 0.107082 0.000450 NO RMS Force 0.027950 0.000300 NO Maximum Displacement 1.172700 0.001800 NO RMS Displacement 0.445557 0.001200 NO Predicted change in Energy=-3.446164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269002 1.073700 0.408885 2 6 0 1.042399 0.265864 0.484871 3 6 0 -1.042052 0.800787 -0.870590 4 6 0 -2.314413 1.089909 -1.054368 5 6 0 0.794230 -1.230026 0.584202 6 6 0 1.697751 -2.157998 0.341741 7 1 0 -0.047701 2.133061 0.480479 8 1 0 -0.886428 0.822322 1.264567 9 1 0 1.622868 0.595207 1.339818 10 1 0 1.635842 0.475702 -0.398526 11 1 0 -0.480370 0.341486 -1.664559 12 1 0 -2.811895 0.888837 -1.982462 13 1 0 -2.917371 1.539462 -0.286911 14 1 0 -0.199047 -1.518270 0.879411 15 1 0 1.476167 -3.202385 0.438867 16 1 0 2.699018 -1.917659 0.034579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542124 0.000000 3 C 1.519586 2.543295 0.000000 4 C 2.514971 3.783714 1.317676 0.000000 5 C 2.543295 1.519586 3.100412 4.210781 0.000000 6 C 3.783714 2.514971 4.210781 5.347474 1.317676 7 H 1.084595 2.162120 2.142212 2.929489 3.468424 8 H 1.084710 2.153589 2.140929 2.736458 2.738547 9 H 2.162120 1.084595 3.468424 4.634548 2.142212 10 H 2.153589 1.084710 2.738547 4.051160 2.140929 11 H 2.209068 2.635260 1.075561 2.072723 3.025093 12 H 3.495571 4.618594 2.091975 1.072043 4.907289 13 H 2.777575 4.230541 2.098367 1.074545 4.712206 14 H 2.635260 2.209068 3.025093 3.875161 1.075561 15 H 4.618594 3.495571 4.907289 5.917941 2.091975 16 H 4.230541 2.777575 4.712206 5.946912 2.098367 6 7 8 9 10 6 C 0.000000 7 H 4.634548 0.000000 8 H 4.051160 1.742495 0.000000 9 H 2.929489 2.427810 2.520676 0.000000 10 H 2.736458 2.520676 3.041031 1.742495 0.000000 11 H 3.875161 2.828097 2.995975 3.676176 2.469658 12 H 5.917941 3.905757 3.775585 5.548954 4.739399 13 H 5.946912 3.029232 2.654449 4.914431 4.677156 14 H 2.072723 3.676176 2.469658 2.828097 2.995975 15 H 1.072043 5.548954 4.739399 3.905757 3.775585 16 H 1.074545 4.914431 4.677156 3.029232 2.654449 11 12 13 14 15 11 H 0.000000 12 H 2.415918 0.000000 13 H 3.045001 1.819157 0.000000 14 H 3.163798 4.561958 4.254329 0.000000 15 H 4.561958 6.402219 6.505001 2.415918 0.000000 16 H 4.254329 6.505001 6.602944 3.045001 1.819157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064784 0.768335 0.916090 2 6 0 -0.064784 -0.768335 0.916090 3 6 0 0.875189 1.279524 -0.263347 4 6 0 0.875189 2.526443 -0.689333 5 6 0 -0.875189 -1.279524 -0.263347 6 6 0 -0.875189 -2.526443 -0.689333 7 1 0 0.526163 1.093946 1.842078 8 1 0 -0.927987 1.204495 0.888391 9 1 0 -0.526163 -1.093946 1.842078 10 1 0 0.927987 -1.204495 0.888391 11 1 0 1.484459 0.546615 -0.761810 12 1 0 1.475976 2.840527 -1.519804 13 1 0 0.275163 3.289985 -0.229313 14 1 0 -1.484459 -0.546615 -0.761810 15 1 0 -1.475976 -2.840527 -1.519804 16 1 0 -0.275163 -3.289985 -0.229313 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3958553 1.6912720 1.5141923 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 215.4023651127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687096334 A.U. after 12 cycles Convg = 0.5061D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001462404 -0.001802493 0.001119556 2 6 0.000228910 -0.000333980 -0.002545008 3 6 -0.001700697 0.000064646 0.000947398 4 6 0.001911422 -0.001064144 0.000567365 5 6 0.001515561 -0.000385310 -0.001161345 6 6 -0.001640056 0.001534163 -0.000253769 7 1 0.001580552 0.000652051 -0.001197385 8 1 -0.000761646 0.000914433 0.000796124 9 1 -0.001083420 0.000209006 0.001771881 10 1 0.001414717 0.000216718 -0.000041421 11 1 0.000070844 0.000751287 -0.001001003 12 1 0.000088248 -0.000310048 -0.001168642 13 1 0.000365196 0.000087354 0.000916917 14 1 0.000009872 -0.000611481 0.001094281 15 1 -0.000762708 -0.000858152 0.000389221 16 1 0.000225608 0.000935949 -0.000234170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002545008 RMS 0.001040291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002609917 RMS 0.000726858 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 DE= -7.77D-04 DEPred=-3.45D-03 R= 2.25D-01 Trust test= 2.25D-01 RLast= 4.28D-01 DXMaxT set to 4.24D-01 Use linear search instead of GDIIS. Eigenvalues --- -7.52338 0.00000 0.00595 0.00806 0.01690 Eigenvalues --- 0.01694 0.02922 0.02922 0.02928 0.02939 Eigenvalues --- 0.04225 0.04257 0.05525 0.05668 0.09379 Eigenvalues --- 0.09388 0.12841 0.13510 0.15324 0.16000 Eigenvalues --- 0.16000 0.16000 0.16185 0.16361 0.21946 Eigenvalues --- 0.22000 0.23492 0.26268 0.31215 0.32284 Eigenvalues --- 0.32285 0.32364 0.32694 0.32892 0.33352 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.38108 Eigenvalues --- 0.52945 0.578831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.52338183D+00 EMin=-7.52337967D+00 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -4.03D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.19835125 RMS(Int)= 0.00760415 Iteration 2 RMS(Cart)= 0.01365299 RMS(Int)= 0.00033013 Iteration 3 RMS(Cart)= 0.00006391 RMS(Int)= 0.00032350 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032350 ClnCor: largest displacement from symmetrization is 2.83D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91419 -0.00050 0.00000 -0.06836 -0.06836 2.84583 R2 2.87160 -0.00051 0.00000 -0.03273 -0.03273 2.83887 R3 2.04959 0.00088 0.00000 0.10069 0.10069 2.15028 R4 2.04981 0.00085 0.00000 0.07577 0.07577 2.12558 R5 2.87160 -0.00051 0.00000 -0.03273 -0.03273 2.83887 R6 2.04959 0.00088 0.00000 0.10069 0.10069 2.15028 R7 2.04981 0.00085 0.00000 0.07577 0.07577 2.12558 R8 2.49005 -0.00261 0.00000 -0.14667 -0.14667 2.34337 R9 2.03252 0.00046 0.00000 0.06069 0.06069 2.09321 R10 2.02587 0.00103 0.00000 0.12971 0.12971 2.15558 R11 2.03060 0.00049 0.00000 0.06394 0.06394 2.09454 R12 2.49005 -0.00261 0.00000 -0.14667 -0.14667 2.34337 R13 2.03252 0.00046 0.00000 0.06069 0.06069 2.09321 R14 2.02587 0.00103 0.00000 0.12971 0.12971 2.15558 R15 2.03060 0.00049 0.00000 0.06394 0.06394 2.09454 A1 1.96061 -0.00078 0.00000 -0.10702 -0.10646 1.85415 A2 1.91229 -0.00055 0.00000 0.01991 0.01999 1.93228 A3 1.90052 0.00077 0.00000 0.03762 0.03803 1.93854 A4 1.91219 0.00040 0.00000 0.03632 0.03579 1.94798 A5 1.91030 0.00008 0.00000 0.03384 0.03426 1.94456 A6 1.86546 0.00013 0.00000 -0.01625 -0.01739 1.84807 A7 1.96061 -0.00078 0.00000 -0.10702 -0.10646 1.85415 A8 1.91229 -0.00055 0.00000 0.01991 0.01999 1.93228 A9 1.90052 0.00077 0.00000 0.03762 0.03803 1.93854 A10 1.91219 0.00040 0.00000 0.03632 0.03579 1.94798 A11 1.91030 0.00008 0.00000 0.03384 0.03426 1.94456 A12 1.86546 0.00013 0.00000 -0.01625 -0.01739 1.84807 A13 2.17640 -0.00016 0.00000 0.05262 0.05262 2.22902 A14 2.01814 0.00062 0.00000 -0.05215 -0.05216 1.96599 A15 2.08864 -0.00045 0.00000 -0.00048 -0.00048 2.08816 A16 2.12667 -0.00027 0.00000 0.02006 0.02006 2.14673 A17 2.13414 -0.00073 0.00000 0.01309 0.01309 2.14723 A18 2.02238 0.00100 0.00000 -0.03315 -0.03315 1.98923 A19 2.17640 -0.00016 0.00000 0.05262 0.05262 2.22902 A20 2.01814 0.00062 0.00000 -0.05215 -0.05216 1.96599 A21 2.08864 -0.00045 0.00000 -0.00048 -0.00048 2.08816 A22 2.12667 -0.00027 0.00000 0.02006 0.02006 2.14673 A23 2.13414 -0.00073 0.00000 0.01309 0.01309 2.14723 A24 2.02238 0.00100 0.00000 -0.03315 -0.03315 1.98923 D1 -1.15031 -0.00002 0.00000 -0.00194 -0.00138 -1.15169 D2 3.00330 0.00038 0.00000 0.01003 0.01032 3.01361 D3 0.96865 0.00011 0.00000 -0.00302 -0.00302 0.96562 D4 3.00330 0.00038 0.00000 0.01003 0.01032 3.01361 D5 0.87372 0.00079 0.00000 0.02200 0.02202 0.89573 D6 -1.16093 0.00051 0.00000 0.00895 0.00867 -1.15226 D7 0.96865 0.00011 0.00000 -0.00302 -0.00302 0.96562 D8 -1.16093 0.00051 0.00000 0.00895 0.00867 -1.15226 D9 3.08761 0.00023 0.00000 -0.00409 -0.00467 3.08294 D10 2.84209 -0.00003 0.00000 0.00116 0.00121 2.84331 D11 -0.30366 -0.00018 0.00000 -0.00241 -0.00232 -0.30598 D12 -1.31146 -0.00098 0.00000 -0.02013 -0.02063 -1.33209 D13 1.82598 -0.00112 0.00000 -0.02370 -0.02416 1.80181 D14 0.72874 -0.00055 0.00000 0.00071 0.00111 0.72985 D15 -2.41701 -0.00069 0.00000 -0.00285 -0.00242 -2.41943 D16 2.84209 -0.00003 0.00000 0.00116 0.00121 2.84331 D17 -0.30366 -0.00018 0.00000 -0.00241 -0.00232 -0.30598 D18 -1.31146 -0.00098 0.00000 -0.02013 -0.02063 -1.33209 D19 1.82598 -0.00112 0.00000 -0.02370 -0.02416 1.80181 D20 0.72874 -0.00055 0.00000 0.00071 0.00111 0.72985 D21 -2.41701 -0.00069 0.00000 -0.00285 -0.00242 -2.41943 D22 3.12695 -0.00019 0.00000 -0.00419 -0.00421 3.12274 D23 -0.01560 -0.00019 0.00000 -0.00150 -0.00152 -0.01712 D24 -0.01033 -0.00004 0.00000 -0.00038 -0.00036 -0.01069 D25 3.13031 -0.00004 0.00000 0.00231 0.00233 3.13264 D26 3.12695 -0.00019 0.00000 -0.00419 -0.00421 3.12274 D27 -0.01560 -0.00019 0.00000 -0.00150 -0.00152 -0.01712 D28 -0.01033 -0.00004 0.00000 -0.00038 -0.00036 -0.01069 D29 3.13031 -0.00004 0.00000 0.00231 0.00233 3.13264 Item Value Threshold Converged? Maximum Force 0.002610 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.640493 0.001800 NO RMS Displacement 0.204068 0.001200 NO Predicted change in Energy=-6.786994D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238844 1.091697 0.501065 2 6 0 1.075162 0.356849 0.465404 3 6 0 -0.951245 0.740422 -0.774040 4 6 0 -2.156328 0.877693 -1.032271 5 6 0 0.740093 -1.106147 0.530030 6 6 0 1.470713 -2.065211 0.239960 7 1 0 -0.070308 2.213373 0.591637 8 1 0 -0.842507 0.797198 1.403313 9 1 0 1.737295 0.673935 1.334771 10 1 0 1.652176 0.605190 -0.467641 11 1 0 -0.271119 0.320040 -1.540627 12 1 0 -2.611407 0.598418 -2.040272 13 1 0 -2.887483 1.284131 -0.305135 14 1 0 -0.290099 -1.292096 0.892073 15 1 0 1.137233 -3.151762 0.336684 16 1 0 2.506663 -1.943730 -0.134948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505949 0.000000 3 C 1.502266 2.406174 0.000000 4 C 2.464480 3.599560 1.240060 0.000000 5 C 2.406174 1.502266 2.823303 3.842611 0.000000 6 C 3.599560 2.464480 3.842611 4.840938 1.240060 7 H 1.137877 2.185113 2.193334 2.961857 3.417566 8 H 1.124807 2.179687 2.180806 2.768515 2.624875 9 H 2.185113 1.137877 3.417566 4.561218 2.193334 10 H 2.179687 1.124807 2.624875 3.859762 2.180806 11 H 2.182889 2.416192 1.107677 2.030619 2.710015 12 H 3.511520 4.464029 2.092760 1.140683 4.554618 13 H 2.775298 4.141997 2.065069 1.108380 4.423826 14 H 2.416192 2.182889 2.710015 3.448753 1.107677 15 H 4.464029 3.511520 4.554618 5.381271 2.092760 16 H 4.141997 2.775298 4.423826 5.523504 2.065069 6 7 8 9 10 6 C 0.000000 7 H 4.561218 0.000000 8 H 3.859762 1.805730 0.000000 9 H 2.961857 2.487880 2.583654 0.000000 10 H 2.768515 2.583654 3.124224 1.805730 0.000000 11 H 3.448753 2.858599 3.036601 3.525179 2.220737 12 H 5.381271 3.999026 3.876441 5.505255 4.544376 13 H 5.523504 3.099059 2.708843 4.944715 4.593024 14 H 2.030619 3.525179 2.220737 2.858599 3.036601 15 H 1.140683 5.505255 4.544376 3.999026 3.876441 16 H 1.108380 4.944715 4.593024 3.099059 2.708843 11 12 13 14 15 11 H 0.000000 12 H 2.409167 0.000000 13 H 3.049799 1.886032 0.000000 14 H 2.918454 4.190604 3.849242 0.000000 15 H 4.190604 5.810858 6.023904 2.409167 0.000000 16 H 3.849242 6.023904 6.288471 3.049799 1.886032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191160 0.728305 0.981067 2 6 0 0.191160 -0.728305 0.981067 3 6 0 0.461911 1.333941 -0.228689 4 6 0 0.191160 2.412909 -0.776661 5 6 0 -0.461911 -1.333941 -0.228689 6 6 0 -0.191160 -2.412909 -0.776661 7 1 0 0.152480 1.234559 1.940433 8 1 0 -1.308600 0.853088 0.950289 9 1 0 -0.152480 -1.234559 1.940433 10 1 0 1.308600 -0.853088 0.950289 11 1 0 1.278270 0.703825 -0.632990 12 1 0 0.754550 2.805739 -1.687392 13 1 0 -0.618710 3.082761 -0.424644 14 1 0 -1.278270 -0.703825 -0.632990 15 1 0 -0.754550 -2.805739 -1.687392 16 1 0 0.618710 -3.082761 -0.424644 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3903725 2.0109505 1.7234811 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.4384585811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.650661337 A.U. after 13 cycles Convg = 0.1926D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.011173045 0.041209777 0.018764912 2 6 0.041869367 0.011957802 0.016708431 3 6 0.120327296 -0.016809991 0.000306154 4 6 -0.153904870 0.012423056 -0.044804763 5 6 -0.086003986 0.076259696 0.039358618 6 6 0.084870581 -0.131993929 -0.034972778 7 1 -0.005840552 -0.029630790 -0.006078006 8 1 0.014180397 0.005853730 -0.020302580 9 1 -0.018219769 -0.012042901 -0.021726631 10 1 -0.013859058 -0.005297155 0.020673926 11 1 -0.013991505 0.008807397 0.012309062 12 1 0.016693141 0.009498655 0.035728661 13 1 0.013772123 -0.007822301 -0.013937395 14 1 0.019797179 0.001248324 -0.005599898 15 1 0.011208521 0.038828433 -0.003484887 16 1 -0.019725820 -0.002489802 0.007057173 ------------------------------------------------------------------- Cartesian Forces: Max 0.153904870 RMS 0.044204544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.126310878 RMS 0.025628196 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 DE= 3.64D-02 DEPred=-6.79D-01 R=-5.37D-02 Trust test=-5.37D-02 RLast= 4.24D-01 DXMaxT set to 2.12D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00594 0.00806 0.01714 0.01717 Eigenvalues --- 0.02922 0.02922 0.02928 0.02939 0.04756 Eigenvalues --- 0.04770 0.05581 0.05733 0.08522 0.08555 Eigenvalues --- 0.12212 0.12988 0.14701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16141 0.16272 0.21755 0.21969 Eigenvalues --- 0.22000 0.25620 0.31086 0.31895 0.32284 Eigenvalues --- 0.32285 0.32373 0.32694 0.33315 0.33512 Eigenvalues --- 0.33682 0.33682 0.33682 0.33684 0.38145 Eigenvalues --- 0.57883 0.826671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.17911467D-03 EMin= 1.96417950D-07 Quartic linear search produced a step of -0.97613. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.223 Iteration 1 RMS(Cart)= 0.18220832 RMS(Int)= 0.00673931 Iteration 2 RMS(Cart)= 0.01068693 RMS(Int)= 0.00006154 Iteration 3 RMS(Cart)= 0.00006279 RMS(Int)= 0.00003180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003180 ClnCor: largest displacement from symmetrization is 7.84D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84583 0.02845 0.06673 0.00099 0.06772 2.91355 R2 2.83887 0.01551 0.03195 -0.00155 0.03040 2.86927 R3 2.15028 -0.03056 -0.09829 0.00013 -0.09816 2.05212 R4 2.12558 -0.02543 -0.07396 -0.00005 -0.07401 2.05156 R5 2.83887 0.01551 0.03195 -0.00155 0.03040 2.86927 R6 2.15028 -0.03056 -0.09829 0.00013 -0.09816 2.05212 R7 2.12558 -0.02543 -0.07396 -0.00005 -0.07401 2.05156 R8 2.34337 0.12631 0.14317 -0.00135 0.14182 2.48520 R9 2.09321 -0.02045 -0.05924 -0.00029 -0.05953 2.03368 R10 2.15558 -0.04056 -0.12661 -0.00012 -0.12673 2.02885 R11 2.09454 -0.02110 -0.06241 -0.00034 -0.06275 2.03179 R12 2.34337 0.12631 0.14317 -0.00135 0.14182 2.48520 R13 2.09321 -0.02045 -0.05924 -0.00029 -0.05953 2.03368 R14 2.15558 -0.04056 -0.12661 -0.00012 -0.12673 2.02885 R15 2.09454 -0.02110 -0.06241 -0.00034 -0.06275 2.03179 A1 1.85415 0.03259 0.10392 0.00185 0.10579 1.95994 A2 1.93228 -0.00660 -0.01952 -0.00240 -0.02188 1.91040 A3 1.93854 -0.01094 -0.03712 0.00109 -0.03604 1.90250 A4 1.94798 -0.01251 -0.03494 -0.00042 -0.03525 1.91272 A5 1.94456 -0.00937 -0.03344 -0.00110 -0.03461 1.90994 A6 1.84807 0.00560 0.01698 0.00090 0.01785 1.86593 A7 1.85415 0.03259 0.10392 0.00185 0.10579 1.95994 A8 1.93228 -0.00660 -0.01952 -0.00240 -0.02188 1.91040 A9 1.93854 -0.01094 -0.03712 0.00109 -0.03604 1.90250 A10 1.94798 -0.01251 -0.03494 -0.00042 -0.03525 1.91272 A11 1.94456 -0.00937 -0.03344 -0.00110 -0.03461 1.90994 A12 1.84807 0.00560 0.01698 0.00090 0.01785 1.86593 A13 2.22902 -0.00528 -0.05136 -0.00239 -0.05376 2.17526 A14 1.96599 0.00491 0.05091 0.00293 0.05385 2.01983 A15 2.08816 0.00037 0.00047 -0.00055 -0.00008 2.08808 A16 2.14673 -0.00102 -0.01958 -0.00133 -0.02091 2.12582 A17 2.14723 0.00070 -0.01277 -0.00267 -0.01544 2.13178 A18 1.98923 0.00032 0.03236 0.00399 0.03635 2.02558 A19 2.22902 -0.00528 -0.05136 -0.00239 -0.05376 2.17526 A20 1.96599 0.00491 0.05091 0.00293 0.05385 2.01983 A21 2.08816 0.00037 0.00047 -0.00055 -0.00008 2.08808 A22 2.14673 -0.00102 -0.01958 -0.00133 -0.02091 2.12582 A23 2.14723 0.00070 -0.01277 -0.00267 -0.01544 2.13178 A24 1.98923 0.00032 0.03236 0.00399 0.03635 2.02558 D1 -1.15169 -0.00064 0.00135 0.00414 0.00537 -1.14632 D2 3.01361 -0.00191 -0.01007 0.00487 -0.00522 3.00839 D3 0.96562 0.00213 0.00295 0.00458 0.00750 0.97313 D4 3.01361 -0.00191 -0.01007 0.00487 -0.00522 3.00839 D5 0.89573 -0.00318 -0.02149 0.00560 -0.01582 0.87992 D6 -1.15226 0.00086 -0.00847 0.00532 -0.00309 -1.15535 D7 0.96562 0.00213 0.00295 0.00458 0.00750 0.97313 D8 -1.15226 0.00086 -0.00847 0.00532 -0.00309 -1.15535 D9 3.08294 0.00491 0.00456 0.00503 0.00963 3.09257 D10 2.84331 -0.00199 -0.00118 -0.05885 -0.06005 2.78326 D11 -0.30598 -0.00199 0.00226 -0.06051 -0.05828 -0.36426 D12 -1.33209 0.00345 0.02014 -0.06084 -0.04069 -1.37277 D13 1.80181 0.00344 0.02359 -0.06251 -0.03892 1.76289 D14 0.72985 -0.00389 -0.00109 -0.06071 -0.06177 0.66808 D15 -2.41943 -0.00390 0.00236 -0.06237 -0.06000 -2.47943 D16 2.84331 -0.00199 -0.00118 -0.05885 -0.06005 2.78326 D17 -0.30598 -0.00199 0.00226 -0.06051 -0.05828 -0.36426 D18 -1.33209 0.00345 0.02014 -0.06084 -0.04069 -1.37277 D19 1.80181 0.00344 0.02359 -0.06251 -0.03892 1.76289 D20 0.72985 -0.00389 -0.00109 -0.06071 -0.06177 0.66808 D21 -2.41943 -0.00390 0.00236 -0.06237 -0.06000 -2.47943 D22 3.12274 0.00025 0.00411 -0.00286 0.00126 3.12400 D23 -0.01712 -0.00006 0.00149 -0.00344 -0.00195 -0.01907 D24 -0.01069 0.00024 0.00035 -0.00110 -0.00076 -0.01145 D25 3.13264 -0.00007 -0.00227 -0.00169 -0.00397 3.12866 D26 3.12274 0.00025 0.00411 -0.00286 0.00126 3.12400 D27 -0.01712 -0.00006 0.00149 -0.00344 -0.00195 -0.01907 D28 -0.01069 0.00024 0.00035 -0.00110 -0.00076 -0.01145 D29 3.13264 -0.00007 -0.00227 -0.00169 -0.00397 3.12866 Item Value Threshold Converged? Maximum Force 0.126311 0.000450 NO RMS Force 0.025628 0.000300 NO Maximum Displacement 0.563483 0.001800 NO RMS Displacement 0.180887 0.001200 NO Predicted change in Energy=-1.717432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259265 1.088791 0.406363 2 6 0 1.045018 0.272174 0.501671 3 6 0 -1.020395 0.810874 -0.877708 4 6 0 -2.301650 1.049494 -1.053662 5 6 0 0.784157 -1.220050 0.604707 6 6 0 1.663839 -2.154215 0.316594 7 1 0 -0.028443 2.147950 0.470859 8 1 0 -0.888721 0.850343 1.258152 9 1 0 1.616327 0.602347 1.364136 10 1 0 1.652690 0.472890 -0.375292 11 1 0 -0.441093 0.394294 -1.683328 12 1 0 -2.791267 0.849626 -1.987999 13 1 0 -2.920667 1.453873 -0.273087 14 1 0 -0.197446 -1.500273 0.945420 15 1 0 1.435415 -3.198030 0.421148 16 1 0 2.651497 -1.920088 -0.037971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541786 0.000000 3 C 1.518353 2.541420 0.000000 4 C 2.510887 3.771403 1.315110 0.000000 5 C 2.541420 1.518353 3.094934 4.174113 0.000000 6 C 3.771403 2.510887 4.174113 5.278869 1.315110 7 H 1.085935 2.161436 2.142515 2.949278 3.467226 8 H 1.085641 2.155433 2.140279 2.716710 2.740810 9 H 2.161436 1.085935 3.467226 4.625607 2.142515 10 H 2.155433 1.085641 2.740810 4.053328 2.140279 11 H 2.209570 2.645309 1.076176 2.070614 3.056541 12 H 3.493022 4.609663 2.090511 1.073619 4.877432 13 H 2.770920 4.209908 2.095244 1.075175 4.652538 14 H 2.645309 2.209570 3.056541 3.863330 1.076176 15 H 4.609663 3.493022 4.877432 5.846553 2.090511 16 H 4.209908 2.770920 4.652538 5.863763 2.095244 6 7 8 9 10 6 C 0.000000 7 H 4.625607 0.000000 8 H 4.053328 1.744618 0.000000 9 H 2.949278 2.427365 2.519524 0.000000 10 H 2.716710 2.519524 3.044565 1.744618 0.000000 11 H 3.863330 2.808222 3.010093 3.682839 2.470033 12 H 5.846553 3.919799 3.762603 5.543000 4.742521 13 H 5.863763 3.065968 2.614909 4.897950 4.678501 14 H 2.070614 3.682839 2.470033 2.808222 3.010093 15 H 1.073619 5.543000 4.742521 3.919799 3.762603 16 H 1.075175 4.897950 4.678501 3.065968 2.614909 11 12 13 14 15 11 H 0.000000 12 H 2.413187 0.000000 13 H 3.042988 1.822850 0.000000 14 H 3.249472 4.566715 4.198533 0.000000 15 H 4.566715 6.328692 6.410742 2.413187 0.000000 16 H 4.198533 6.410742 6.518275 3.042988 1.822850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138428 0.758362 0.929660 2 6 0 0.138428 -0.758362 0.929660 3 6 0 0.507571 1.461857 -0.250670 4 6 0 0.138428 2.635802 -0.714459 5 6 0 -0.507571 -1.461857 -0.250670 6 6 0 -0.138428 -2.635802 -0.714459 7 1 0 0.225614 1.192528 1.856066 8 1 0 -1.211387 0.921893 0.904501 9 1 0 -0.225614 -1.192528 1.856066 10 1 0 1.211387 -0.921893 0.904501 11 1 0 1.325660 0.939358 -0.715298 12 1 0 0.638594 3.099239 -1.543747 13 1 0 -0.680455 3.187312 -0.288704 14 1 0 -1.325660 -0.939358 -0.715298 15 1 0 -0.638594 -3.099239 -1.543747 16 1 0 0.680455 -3.187312 -0.288704 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1125629 1.7219808 1.5343291 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 215.7195437786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687610250 A.U. after 12 cycles Convg = 0.4437D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001420045 -0.001079414 0.001349478 2 6 0.000771495 -0.000043909 -0.002098957 3 6 0.001434339 -0.000610620 0.000884925 4 6 -0.001863837 -0.000591962 -0.000481256 5 6 -0.000909791 0.001519164 -0.000278746 6 6 0.000572366 -0.001644930 -0.001011196 7 1 0.001277506 -0.000116404 -0.001310042 8 1 -0.000247561 0.001105002 0.000285050 9 1 -0.001441699 -0.000167988 0.001120296 10 1 0.000995676 0.000190770 0.000579488 11 1 0.000125038 0.001050526 -0.000490147 12 1 0.000307273 0.000032056 0.000032267 13 1 0.000281845 -0.000079432 0.000255993 14 1 0.000391572 -0.000155731 0.001087153 15 1 -0.000157301 0.000227703 0.000141044 16 1 -0.000116875 0.000365169 -0.000065350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098957 RMS 0.000880448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001151720 RMS 0.000443034 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 Update second derivatives using D2CorX and points 8 7 9 DE= -5.14D-04 DEPred=-1.72D-03 R= 2.99D-01 Trust test= 2.99D-01 RLast= 2.13D-01 DXMaxT set to 2.12D-01 Use linear search instead of GDIIS. Linear search step of 0.426 exceeds DXMaxT= 0.212 scaled by 0.996 Quartic linear search produced a step of 1.99249. Iteration 1 RMS(Cart)= 0.08818263 RMS(Int)= 0.00268615 Iteration 2 RMS(Cart)= 0.00400498 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 ClnCor: largest displacement from symmetrization is 3.42D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91355 -0.00010 -0.00127 0.00000 -0.00127 2.91228 R2 2.86927 -0.00028 -0.00464 0.00000 -0.00464 2.86463 R3 2.05212 0.00008 0.00504 0.00000 0.00504 2.05716 R4 2.05156 0.00012 0.00350 0.00000 0.00350 2.05507 R5 2.86927 -0.00028 -0.00464 0.00000 -0.00464 2.86463 R6 2.05212 0.00008 0.00504 0.00000 0.00504 2.05716 R7 2.05156 0.00012 0.00350 0.00000 0.00350 2.05507 R8 2.48520 0.00115 -0.00966 0.00000 -0.00966 2.47554 R9 2.03368 0.00003 0.00232 0.00000 0.00232 2.03599 R10 2.02885 -0.00017 0.00593 0.00000 0.00593 2.03478 R11 2.03179 -0.00001 0.00237 0.00000 0.00237 2.03416 R12 2.48520 0.00115 -0.00966 0.00000 -0.00966 2.47554 R13 2.03368 0.00003 0.00232 0.00000 0.00232 2.03599 R14 2.02885 -0.00017 0.00593 0.00000 0.00593 2.03478 R15 2.03179 -0.00001 0.00237 0.00000 0.00237 2.03416 A1 1.95994 -0.00054 -0.00134 0.00000 -0.00134 1.95860 A2 1.91040 -0.00040 -0.00376 0.00000 -0.00376 1.90663 A3 1.90250 0.00053 0.00395 0.00000 0.00395 1.90645 A4 1.91272 0.00018 0.00107 0.00000 0.00106 1.91379 A5 1.90994 0.00013 -0.00071 0.00000 -0.00071 1.90924 A6 1.86593 0.00014 0.00092 0.00000 0.00093 1.86685 A7 1.95994 -0.00054 -0.00134 0.00000 -0.00134 1.95860 A8 1.91040 -0.00040 -0.00376 0.00000 -0.00376 1.90663 A9 1.90250 0.00053 0.00395 0.00000 0.00395 1.90645 A10 1.91272 0.00018 0.00107 0.00000 0.00106 1.91379 A11 1.90994 0.00013 -0.00071 0.00000 -0.00071 1.90924 A12 1.86593 0.00014 0.00092 0.00000 0.00093 1.86685 A13 2.17526 0.00024 -0.00227 0.00000 -0.00227 2.17299 A14 2.01983 0.00005 0.00337 0.00000 0.00336 2.02320 A15 2.08808 -0.00029 -0.00112 0.00000 -0.00112 2.08696 A16 2.12582 -0.00007 -0.00169 0.00000 -0.00169 2.12413 A17 2.13178 -0.00035 -0.00469 0.00000 -0.00469 2.12709 A18 2.02558 0.00042 0.00638 0.00000 0.00638 2.03196 A19 2.17526 0.00024 -0.00227 0.00000 -0.00227 2.17299 A20 2.01983 0.00005 0.00337 0.00000 0.00336 2.02320 A21 2.08808 -0.00029 -0.00112 0.00000 -0.00112 2.08696 A22 2.12582 -0.00007 -0.00169 0.00000 -0.00169 2.12413 A23 2.13178 -0.00035 -0.00469 0.00000 -0.00469 2.12709 A24 2.02558 0.00042 0.00638 0.00000 0.00638 2.03196 D1 -1.14632 -0.00006 0.00796 0.00000 0.00797 -1.13835 D2 3.00839 0.00036 0.01016 0.00000 0.01015 3.01855 D3 0.97313 0.00012 0.00892 0.00000 0.00893 0.98205 D4 3.00839 0.00036 0.01016 0.00000 0.01015 3.01855 D5 0.87992 0.00077 0.01235 0.00000 0.01234 0.89226 D6 -1.15535 0.00053 0.01111 0.00000 0.01111 -1.14424 D7 0.97313 0.00012 0.00892 0.00000 0.00893 0.98205 D8 -1.15535 0.00053 0.01111 0.00000 0.01111 -1.14424 D9 3.09257 0.00029 0.00988 0.00000 0.00988 3.10245 D10 2.78326 -0.00021 -0.11723 0.00000 -0.11722 2.66604 D11 -0.36426 -0.00033 -0.12075 0.00000 -0.12075 -0.48501 D12 -1.37277 -0.00096 -0.12217 0.00000 -0.12217 -1.49495 D13 1.76289 -0.00108 -0.12569 0.00000 -0.12570 1.63720 D14 0.66808 -0.00062 -0.12086 0.00000 -0.12085 0.54723 D15 -2.47943 -0.00074 -0.12437 0.00000 -0.12438 -2.60381 D16 2.78326 -0.00021 -0.11723 0.00000 -0.11722 2.66604 D17 -0.36426 -0.00033 -0.12075 0.00000 -0.12075 -0.48501 D18 -1.37277 -0.00096 -0.12217 0.00000 -0.12217 -1.49495 D19 1.76289 -0.00108 -0.12569 0.00000 -0.12570 1.63720 D20 0.66808 -0.00062 -0.12086 0.00000 -0.12085 0.54723 D21 -2.47943 -0.00074 -0.12437 0.00000 -0.12438 -2.60381 D22 3.12400 -0.00013 -0.00587 0.00000 -0.00586 3.11814 D23 -0.01907 -0.00014 -0.00691 0.00000 -0.00691 -0.02598 D24 -0.01145 -0.00001 -0.00223 0.00000 -0.00223 -0.01369 D25 3.12866 -0.00002 -0.00328 0.00000 -0.00328 3.12539 D26 3.12400 -0.00013 -0.00587 0.00000 -0.00586 3.11814 D27 -0.01907 -0.00014 -0.00691 0.00000 -0.00691 -0.02598 D28 -0.01145 -0.00001 -0.00223 0.00000 -0.00223 -0.01369 D29 3.12866 -0.00002 -0.00328 0.00000 -0.00328 3.12539 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.333852 0.001800 NO RMS Displacement 0.089091 0.001200 NO Predicted change in Energy=-9.662379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239735 1.118298 0.402173 2 6 0 1.050152 0.285385 0.534362 3 6 0 -0.978145 0.830337 -0.890023 4 6 0 -2.271056 0.965560 -1.051851 5 6 0 0.765045 -1.199434 0.643762 6 6 0 1.591002 -2.143447 0.265967 7 1 0 0.009827 2.176681 0.453187 8 1 0 -0.891868 0.905065 1.245915 9 1 0 1.603402 0.617513 1.411097 10 1 0 1.684885 0.468482 -0.329486 11 1 0 -0.370284 0.501659 -1.716625 12 1 0 -2.746671 0.768251 -1.997509 13 1 0 -2.915043 1.277206 -0.247576 14 1 0 -0.186428 -1.465911 1.073278 15 1 0 1.350583 -3.186346 0.384159 16 1 0 2.544330 -1.919299 -0.180828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541112 0.000000 3 C 1.515897 2.537682 0.000000 4 C 2.502754 3.742877 1.309997 0.000000 5 C 2.537682 1.515897 3.084020 4.096366 0.000000 6 C 3.742877 2.502754 4.096366 5.130113 1.309997 7 H 1.088604 2.160062 2.143116 2.989043 3.464799 8 H 1.087495 2.159108 2.138986 2.680587 2.745335 9 H 2.160062 1.088604 3.464799 4.604202 2.143116 10 H 2.159108 1.087495 2.745335 4.051958 2.138986 11 H 2.210564 2.670460 1.077401 2.066413 3.123158 12 H 3.487942 4.589052 2.087598 1.076759 4.814587 13 H 2.757662 4.161479 2.089021 1.076430 4.524520 14 H 2.670460 2.210564 3.123158 3.843683 1.077401 15 H 4.589052 3.487942 4.814587 5.693568 2.087598 16 H 4.161479 2.757662 4.524520 5.680584 2.089021 6 7 8 9 10 6 C 0.000000 7 H 4.604202 0.000000 8 H 4.051958 1.748851 0.000000 9 H 2.989043 2.426537 2.517209 0.000000 10 H 2.680587 2.517209 3.051581 1.748851 0.000000 11 H 3.843683 2.767358 3.035034 3.700203 2.479712 12 H 5.693568 3.948147 3.738825 5.528513 4.744560 13 H 5.680584 3.139266 2.542094 4.858265 4.671197 14 H 2.066413 3.700203 2.479712 2.767358 3.035034 15 H 1.076759 5.528513 4.744560 3.948147 3.738825 16 H 1.076430 4.858265 4.671197 3.139266 2.542094 11 12 13 14 15 11 H 0.000000 12 H 2.407734 0.000000 13 H 3.038977 1.830205 0.000000 14 H 3.418872 4.579962 4.088360 0.000000 15 H 4.579962 6.172412 6.206283 2.407734 0.000000 16 H 4.088360 6.206283 6.326678 3.038977 1.830205 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119306 0.761264 0.956748 2 6 0 0.119306 -0.761264 0.956748 3 6 0 0.539125 1.444694 -0.225342 4 6 0 0.119306 2.562281 -0.764642 5 6 0 -0.539125 -1.444694 -0.225342 6 6 0 -0.119306 -2.562281 -0.764642 7 1 0 0.263266 1.184361 1.883941 8 1 0 -1.188997 0.956202 0.936653 9 1 0 -0.263266 -1.184361 1.883941 10 1 0 1.188997 -0.956202 0.936653 11 1 0 1.415121 0.958961 -0.622190 12 1 0 0.634908 3.020192 -1.591613 13 1 0 -0.759607 3.070784 -0.407375 14 1 0 -1.415121 -0.958961 -0.622190 15 1 0 -0.634908 -3.020192 -1.591613 16 1 0 0.759607 -3.070784 -0.407375 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5756003 1.7912114 1.5785471 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4047709747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.688536411 A.U. after 12 cycles Convg = 0.2707D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001395029 0.000477499 0.001679285 2 6 0.001909565 0.000413703 -0.001084676 3 6 0.008024672 -0.000980876 0.000772046 4 6 -0.009595911 -0.000415937 -0.002496867 5 6 -0.005319024 0.005667195 0.002354660 6 6 0.004647222 -0.008155442 -0.003221947 7 1 0.000580192 -0.001620123 -0.001477150 8 1 0.000797097 0.001333507 -0.000707942 9 1 -0.002054467 -0.000933396 -0.000226555 10 1 0.000060817 0.000152445 0.001699368 11 1 0.000188050 0.001508590 0.000573434 12 1 0.000647543 0.000520700 0.002450748 13 1 0.000157029 -0.000267458 -0.001110697 14 1 0.001110311 0.000740236 0.000926980 15 1 0.000994886 0.002324071 -0.000552720 16 1 -0.000752954 -0.000764714 0.000422033 ------------------------------------------------------------------- Cartesian Forces: Max 0.009595911 RMS 0.002800009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008802785 RMS 0.001691402 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 Use linear search instead of GDIIS. Linear search step of 0.759 exceeds DXMaxT= 0.212 scaled by 0.559 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.08998844 RMS(Int)= 0.00271564 Iteration 2 RMS(Cart)= 0.00403875 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 ClnCor: largest displacement from symmetrization is 2.46D-14 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91228 0.00083 -0.00127 0.00000 -0.00127 2.91101 R2 2.86463 0.00005 -0.00464 0.00000 -0.00464 2.85999 R3 2.05716 -0.00151 0.00504 0.00000 0.00504 2.06221 R4 2.05507 -0.00129 0.00350 0.00000 0.00350 2.05857 R5 2.86463 0.00005 -0.00464 0.00000 -0.00464 2.85999 R6 2.05716 -0.00151 0.00504 0.00000 0.00504 2.06221 R7 2.05507 -0.00129 0.00350 0.00000 0.00350 2.05857 R8 2.47554 0.00880 -0.00966 0.00000 -0.00966 2.46588 R9 2.03599 -0.00079 0.00232 0.00000 0.00232 2.03831 R10 2.03478 -0.00253 0.00593 0.00000 0.00593 2.04071 R11 2.03416 -0.00100 0.00237 0.00000 0.00237 2.03653 R12 2.47554 0.00880 -0.00966 0.00000 -0.00966 2.46588 R13 2.03599 -0.00079 0.00232 0.00000 0.00232 2.03831 R14 2.03478 -0.00253 0.00593 0.00000 0.00593 2.04071 R15 2.03416 -0.00100 0.00237 0.00000 0.00237 2.03653 A1 1.95860 -0.00008 -0.00134 0.00000 -0.00135 1.95725 A2 1.90663 -0.00009 -0.00376 0.00000 -0.00376 1.90287 A3 1.90645 0.00008 0.00395 0.00000 0.00396 1.91041 A4 1.91379 -0.00026 0.00106 0.00000 0.00105 1.91483 A5 1.90924 0.00021 -0.00071 0.00000 -0.00071 1.90853 A6 1.86685 0.00016 0.00093 0.00000 0.00093 1.86778 A7 1.95860 -0.00008 -0.00134 0.00000 -0.00135 1.95725 A8 1.90663 -0.00009 -0.00376 0.00000 -0.00376 1.90287 A9 1.90645 0.00008 0.00395 0.00000 0.00396 1.91041 A10 1.91379 -0.00026 0.00106 0.00000 0.00105 1.91483 A11 1.90924 0.00021 -0.00071 0.00000 -0.00071 1.90853 A12 1.86685 0.00016 0.00093 0.00000 0.00093 1.86778 A13 2.17299 0.00108 -0.00227 0.00000 -0.00227 2.17072 A14 2.02320 -0.00113 0.00336 0.00000 0.00336 2.02656 A15 2.08696 0.00005 -0.00112 0.00000 -0.00112 2.08584 A16 2.12413 0.00032 -0.00169 0.00000 -0.00169 2.12244 A17 2.12709 0.00042 -0.00469 0.00000 -0.00469 2.12240 A18 2.03196 -0.00074 0.00638 0.00000 0.00638 2.03834 A19 2.17299 0.00108 -0.00227 0.00000 -0.00227 2.17072 A20 2.02320 -0.00113 0.00336 0.00000 0.00336 2.02656 A21 2.08696 0.00005 -0.00112 0.00000 -0.00112 2.08584 A22 2.12413 0.00032 -0.00169 0.00000 -0.00169 2.12244 A23 2.12709 0.00042 -0.00469 0.00000 -0.00469 2.12240 A24 2.03196 -0.00074 0.00638 0.00000 0.00638 2.03834 D1 -1.13835 -0.00015 0.00797 0.00000 0.00798 -1.13037 D2 3.01855 0.00030 0.01015 0.00000 0.01015 3.02870 D3 0.98205 0.00011 0.00893 0.00000 0.00893 0.99098 D4 3.01855 0.00030 0.01015 0.00000 0.01015 3.02870 D5 0.89226 0.00074 0.01234 0.00000 0.01233 0.90459 D6 -1.14424 0.00056 0.01111 0.00000 0.01111 -1.13313 D7 0.98205 0.00011 0.00893 0.00000 0.00893 0.99098 D8 -1.14424 0.00056 0.01111 0.00000 0.01111 -1.13313 D9 3.10245 0.00037 0.00988 0.00000 0.00989 3.11234 D10 2.66604 -0.00052 -0.11722 0.00000 -0.11722 2.54882 D11 -0.48501 -0.00056 -0.12075 0.00000 -0.12075 -0.60576 D12 -1.49495 -0.00087 -0.12217 0.00000 -0.12217 -1.61712 D13 1.63720 -0.00091 -0.12570 0.00000 -0.12570 1.51150 D14 0.54723 -0.00071 -0.12085 0.00000 -0.12085 0.42638 D15 -2.60381 -0.00074 -0.12438 0.00000 -0.12438 -2.72819 D16 2.66604 -0.00052 -0.11722 0.00000 -0.11722 2.54882 D17 -0.48501 -0.00056 -0.12075 0.00000 -0.12075 -0.60576 D18 -1.49495 -0.00087 -0.12217 0.00000 -0.12217 -1.61712 D19 1.63720 -0.00091 -0.12570 0.00000 -0.12570 1.51150 D20 0.54723 -0.00071 -0.12085 0.00000 -0.12085 0.42638 D21 -2.60381 -0.00074 -0.12438 0.00000 -0.12438 -2.72819 D22 3.11814 0.00004 -0.00586 0.00000 -0.00586 3.11228 D23 -0.02598 0.00003 -0.00691 0.00000 -0.00690 -0.03288 D24 -0.01369 0.00008 -0.00223 0.00000 -0.00224 -0.01593 D25 3.12539 0.00007 -0.00328 0.00000 -0.00328 3.12210 D26 3.11814 0.00004 -0.00586 0.00000 -0.00586 3.11228 D27 -0.02598 0.00003 -0.00691 0.00000 -0.00690 -0.03288 D28 -0.01369 0.00008 -0.00223 0.00000 -0.00224 -0.01593 D29 3.12539 0.00007 -0.00328 0.00000 -0.00328 3.12210 Item Value Threshold Converged? Maximum Force 0.008803 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.345759 0.001800 NO RMS Displacement 0.090865 0.001200 NO Predicted change in Energy=-7.345793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220169 1.146933 0.398758 2 6 0 1.055032 0.299092 0.566029 3 6 0 -0.937020 0.848844 -0.900383 4 6 0 -2.232948 0.877931 -1.050211 5 6 0 0.746864 -1.178202 0.680636 6 6 0 1.510996 -2.128389 0.215908 7 1 0 0.047909 2.204073 0.437065 8 1 0 -0.893501 0.958331 1.234063 9 1 0 1.590396 0.633554 1.456197 10 1 0 1.715355 0.465163 -0.284309 11 1 0 -0.309744 0.610860 -1.744969 12 1 0 -2.696710 0.683221 -2.005823 13 1 0 -2.892108 1.094238 -0.225515 14 1 0 -0.165652 -1.434269 1.195592 15 1 0 1.260542 -3.170737 0.346156 16 1 0 2.420755 -1.910645 -0.319191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540438 0.000000 3 C 1.513440 2.533942 0.000000 4 C 2.494625 3.709191 1.304885 0.000000 5 C 2.533942 1.513440 3.073109 4.012829 0.000000 6 C 3.709191 2.494625 4.012829 4.965695 1.304885 7 H 1.091274 2.158676 2.143712 3.028688 3.462319 8 H 1.089349 2.162786 2.137695 2.649243 2.749882 9 H 2.158676 1.091274 3.462319 4.578183 2.143712 10 H 2.162786 1.089349 2.749882 4.043029 2.137695 11 H 2.211552 2.701948 1.078627 2.062215 3.193857 12 H 3.482857 4.564816 2.084691 1.079899 4.747648 13 H 2.744404 4.103500 2.082796 1.077685 4.384885 14 H 2.701948 2.211552 3.193857 3.829310 1.078627 15 H 4.564816 3.482857 4.747648 5.526846 2.084691 16 H 4.103500 2.744404 4.384885 5.474258 2.082796 6 7 8 9 10 6 C 0.000000 7 H 4.578183 0.000000 8 H 4.043029 1.753092 0.000000 9 H 3.028688 2.425784 2.514869 0.000000 10 H 2.649243 2.514869 3.058561 1.753092 0.000000 11 H 3.829310 2.725347 3.055509 3.722702 2.501156 12 H 5.526846 3.976635 3.718079 5.510656 4.741042 13 H 5.474258 3.211612 2.478562 4.809702 4.650582 14 H 2.062215 3.722702 2.501156 2.725347 3.055509 15 H 1.079899 5.510656 4.741042 3.976635 3.718079 16 H 1.077685 4.809702 4.650582 3.211612 2.478562 11 12 13 14 15 11 H 0.000000 12 H 2.402268 0.000000 13 H 3.034964 1.837557 0.000000 14 H 3.584720 4.597725 3.980761 0.000000 15 H 4.597725 6.003719 5.980077 2.402268 0.000000 16 H 3.980761 5.980077 6.104475 3.034964 1.837557 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101563 0.763494 0.983603 2 6 0 0.101563 -0.763494 0.983603 3 6 0 0.567443 1.427939 -0.200222 4 6 0 0.101563 2.480770 -0.814411 5 6 0 -0.567443 -1.427939 -0.200222 6 6 0 -0.101563 -2.480770 -0.814411 7 1 0 0.298451 1.175599 1.911523 8 1 0 -1.167466 0.987786 0.968579 9 1 0 -0.298451 -1.175599 1.911523 10 1 0 1.167466 -0.987786 0.968579 11 1 0 1.495508 0.987932 -0.529655 12 1 0 0.630226 2.934958 -1.639281 13 1 0 -0.830923 2.936958 -0.524986 14 1 0 -1.495508 -0.987932 -0.529655 15 1 0 -0.630226 -2.934958 -1.639281 16 1 0 0.830923 -2.936958 -0.524986 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0833264 1.8721446 1.6282460 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 217.1666223514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.689204015 A.U. after 12 cycles Convg = 0.2694D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001389210 0.002221125 0.001918689 2 6 0.003141699 0.000814276 0.000106527 3 6 0.014890128 0.000022233 0.000605762 4 6 -0.017504523 -0.001332531 -0.004432348 5 6 -0.009031714 0.010124835 0.006164349 6 6 0.008157757 -0.014856539 -0.006368980 7 1 -0.000247775 -0.003098617 -0.001555292 8 1 0.001882546 0.001364620 -0.001650842 9 1 -0.002530641 -0.001713740 -0.001655506 10 1 -0.001006001 0.000153601 0.002663797 11 1 0.000204581 0.001754716 0.001673187 12 1 0.000910960 0.000738480 0.004881381 13 1 0.000039083 -0.000246936 -0.002522772 14 1 0.001736173 0.001606769 0.000569591 15 1 0.002024522 0.004345923 -0.001489073 16 1 -0.001277586 -0.001898215 0.001091530 ------------------------------------------------------------------- Cartesian Forces: Max 0.017504523 RMS 0.005075354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016660213 RMS 0.003190293 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 Use linear search instead of GDIIS. Linear search step of 0.392 exceeds DXMaxT= 0.212 but not scaled. Quartic linear search produced a step of 0.92465. Iteration 1 RMS(Cart)= 0.08482953 RMS(Int)= 0.00235061 Iteration 2 RMS(Cart)= 0.00348543 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 ClnCor: largest displacement from symmetrization is 2.01D-14 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91101 0.00191 -0.00118 0.00000 -0.00118 2.90983 R2 2.85999 0.00033 -0.00429 0.00000 -0.00429 2.85569 R3 2.06221 -0.00312 0.00466 0.00000 0.00466 2.06687 R4 2.05857 -0.00267 0.00324 0.00000 0.00324 2.06181 R5 2.85999 0.00033 -0.00429 0.00000 -0.00429 2.85569 R6 2.06221 -0.00312 0.00466 0.00000 0.00466 2.06687 R7 2.05857 -0.00267 0.00324 0.00000 0.00324 2.06181 R8 2.46588 0.01666 -0.00893 0.00000 -0.00893 2.45694 R9 2.03831 -0.00158 0.00214 0.00000 0.00214 2.04045 R10 2.04071 -0.00484 0.00549 0.00000 0.00549 2.04620 R11 2.03653 -0.00200 0.00219 0.00000 0.00219 2.03872 R12 2.46588 0.01666 -0.00893 0.00000 -0.00893 2.45694 R13 2.03831 -0.00158 0.00214 0.00000 0.00214 2.04045 R14 2.04071 -0.00484 0.00549 0.00000 0.00549 2.04620 R15 2.03653 -0.00200 0.00219 0.00000 0.00219 2.03872 A1 1.95725 0.00039 -0.00125 0.00000 -0.00125 1.95600 A2 1.90287 0.00020 -0.00348 0.00000 -0.00348 1.89939 A3 1.91041 -0.00038 0.00366 0.00000 0.00366 1.91407 A4 1.91483 -0.00070 0.00097 0.00000 0.00096 1.91579 A5 1.90853 0.00029 -0.00065 0.00000 -0.00065 1.90787 A6 1.86778 0.00019 0.00086 0.00000 0.00087 1.86865 A7 1.95725 0.00039 -0.00125 0.00000 -0.00125 1.95600 A8 1.90287 0.00020 -0.00348 0.00000 -0.00348 1.89939 A9 1.91041 -0.00038 0.00366 0.00000 0.00366 1.91407 A10 1.91483 -0.00070 0.00097 0.00000 0.00096 1.91579 A11 1.90853 0.00029 -0.00065 0.00000 -0.00065 1.90787 A12 1.86778 0.00019 0.00086 0.00000 0.00087 1.86865 A13 2.17072 0.00198 -0.00210 0.00000 -0.00210 2.16861 A14 2.02656 -0.00233 0.00311 0.00000 0.00310 2.02966 A15 2.08584 0.00035 -0.00104 0.00000 -0.00104 2.08480 A16 2.12244 0.00071 -0.00156 0.00000 -0.00156 2.12088 A17 2.12240 0.00119 -0.00434 0.00000 -0.00434 2.11806 A18 2.03834 -0.00190 0.00590 0.00000 0.00590 2.04424 A19 2.17072 0.00198 -0.00210 0.00000 -0.00210 2.16861 A20 2.02656 -0.00233 0.00311 0.00000 0.00310 2.02966 A21 2.08584 0.00035 -0.00104 0.00000 -0.00104 2.08480 A22 2.12244 0.00071 -0.00156 0.00000 -0.00156 2.12088 A23 2.12240 0.00119 -0.00434 0.00000 -0.00434 2.11806 A24 2.03834 -0.00190 0.00590 0.00000 0.00590 2.04424 D1 -1.13037 -0.00028 0.00737 0.00000 0.00738 -1.12299 D2 3.02870 0.00021 0.00939 0.00000 0.00938 3.03808 D3 0.99098 0.00008 0.00826 0.00000 0.00826 0.99925 D4 3.02870 0.00021 0.00939 0.00000 0.00938 3.03808 D5 0.90459 0.00070 0.01140 0.00000 0.01139 0.91597 D6 -1.13313 0.00057 0.01027 0.00000 0.01027 -1.12286 D7 0.99098 0.00008 0.00826 0.00000 0.00826 0.99925 D8 -1.13313 0.00057 0.01027 0.00000 0.01027 -1.12286 D9 3.11234 0.00044 0.00914 0.00000 0.00915 3.12148 D10 2.54882 -0.00074 -0.10839 0.00000 -0.10838 2.44043 D11 -0.60576 -0.00065 -0.11165 0.00000 -0.11165 -0.71741 D12 -1.61712 -0.00071 -0.11297 0.00000 -0.11296 -1.73008 D13 1.51150 -0.00062 -0.11623 0.00000 -0.11623 1.39526 D14 0.42638 -0.00071 -0.11174 0.00000 -0.11174 0.31464 D15 -2.72819 -0.00063 -0.11501 0.00000 -0.11501 -2.84320 D16 2.54882 -0.00074 -0.10839 0.00000 -0.10838 2.44043 D17 -0.60576 -0.00065 -0.11165 0.00000 -0.11165 -0.71741 D18 -1.61712 -0.00071 -0.11297 0.00000 -0.11296 -1.73008 D19 1.51150 -0.00062 -0.11623 0.00000 -0.11623 1.39526 D20 0.42638 -0.00071 -0.11174 0.00000 -0.11174 0.31464 D21 -2.72819 -0.00063 -0.11501 0.00000 -0.11501 -2.84320 D22 3.11228 0.00031 -0.00542 0.00000 -0.00541 3.10686 D23 -0.03288 0.00031 -0.00638 0.00000 -0.00638 -0.03926 D24 -0.01593 0.00024 -0.00207 0.00000 -0.00207 -0.01800 D25 3.12210 0.00024 -0.00304 0.00000 -0.00304 3.11906 D26 3.11228 0.00031 -0.00542 0.00000 -0.00541 3.10686 D27 -0.03288 0.00031 -0.00638 0.00000 -0.00638 -0.03926 D28 -0.01593 0.00024 -0.00207 0.00000 -0.00207 -0.01800 D29 3.12210 0.00024 -0.00304 0.00000 -0.00304 3.11906 Item Value Threshold Converged? Maximum Force 0.016660 0.000450 NO RMS Force 0.003190 0.000300 NO Maximum Displacement 0.327306 0.001800 NO RMS Displacement 0.085545 0.001200 NO Predicted change in Energy=-3.009054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202257 1.172414 0.396161 2 6 0 1.059253 0.311947 0.594203 3 6 0 -0.900263 0.864949 -0.908401 4 6 0 -2.190878 0.794305 -1.048881 5 6 0 0.730869 -1.158347 0.712646 6 6 0 1.430976 -2.110492 0.170723 7 1 0 0.082671 2.228040 0.423393 8 1 0 -0.893882 1.005993 1.223433 9 1 0 1.578302 0.648851 1.496065 10 1 0 1.741934 0.462876 -0.243405 11 1 0 -0.263647 0.712526 -1.767103 12 1 0 -2.645685 0.601897 -2.012515 13 1 0 -2.854868 0.921035 -0.208069 14 1 0 -0.138050 -1.408285 1.302893 15 1 0 1.172944 -3.152758 0.310583 16 1 0 2.292578 -1.894949 -0.441725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539816 0.000000 3 C 1.511168 2.530481 0.000000 4 C 2.487112 3.673655 1.300158 0.000000 5 C 2.530481 1.511168 3.063024 3.930958 0.000000 6 C 3.673655 2.487112 3.930958 4.800323 1.300158 7 H 1.093742 2.157383 2.144260 3.064671 3.459977 8 H 1.091064 2.166188 2.136504 2.624961 2.754104 9 H 2.157383 1.093742 3.459977 4.550234 2.144260 10 H 2.166188 1.091064 2.754104 4.028106 2.136504 11 H 2.212460 2.736109 1.079760 2.058336 3.261654 12 H 3.478153 4.539341 2.082009 1.082802 4.682530 13 H 2.732147 4.041654 2.077038 1.078846 4.246064 14 H 2.736109 2.212460 3.261654 3.820516 1.079760 15 H 4.539341 3.478153 4.682530 5.361226 2.082009 16 H 4.041654 2.732147 4.246064 5.263278 2.077038 6 7 8 9 10 6 C 0.000000 7 H 4.550234 0.000000 8 H 4.028106 1.757020 0.000000 9 H 3.064671 2.425155 2.512683 0.000000 10 H 2.624961 2.512683 3.064982 1.757020 0.000000 11 H 3.820516 2.686073 3.070281 3.747679 2.531074 12 H 5.361226 4.002738 3.701819 5.491303 4.732893 13 H 5.263278 3.276604 2.429378 4.757221 4.619712 14 H 2.058336 3.747679 2.531074 2.686073 3.070281 15 H 1.082802 5.491303 4.732893 4.002738 3.701819 16 H 1.078846 4.757221 4.619712 3.276604 2.429378 11 12 13 14 15 11 H 0.000000 12 H 2.397201 0.000000 13 H 3.031252 1.844351 0.000000 14 H 3.733429 4.617466 3.884564 0.000000 15 H 4.617466 5.837478 5.752222 2.397201 0.000000 16 H 3.884564 5.752222 5.872015 3.031252 1.844351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086549 0.765028 1.007924 2 6 0 0.086549 -0.765028 1.007924 3 6 0 0.590558 1.413071 -0.177486 4 6 0 0.086549 2.398600 -0.859481 5 6 0 -0.590558 -1.413071 -0.177486 6 6 0 -0.086549 -2.398600 -0.859481 7 1 0 0.328589 1.167208 1.936462 8 1 0 -1.148674 1.014434 0.997593 9 1 0 -0.328589 -1.167208 1.936462 10 1 0 1.148674 -1.014434 0.997593 11 1 0 1.561163 1.023422 -0.445780 12 1 0 0.625048 2.851027 -1.682762 13 1 0 -0.889270 2.798095 -0.631253 14 1 0 -1.561163 -1.023422 -0.445780 15 1 0 -0.625048 -2.851027 -1.682762 16 1 0 0.889270 -2.798095 -0.631253 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6731760 1.9584891 1.6790281 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 217.9458788607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.689447198 A.U. after 11 cycles Convg = 0.3810D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001347102 0.004028936 0.002139061 2 6 0.004384577 0.001232124 0.001371111 3 6 0.021281059 0.002224618 0.000320087 4 6 -0.024850790 -0.003217969 -0.006166594 5 6 -0.011720832 0.014334178 0.010727921 6 6 0.010774884 -0.021162213 -0.010099833 7 1 -0.001127715 -0.004453173 -0.001541322 8 1 0.002935676 0.001233682 -0.002462545 9 1 -0.002853954 -0.002443279 -0.003059983 10 1 -0.002100994 0.000212028 0.003427121 11 1 0.000194085 0.001786183 0.002690337 12 1 0.001142923 0.000700800 0.007114838 13 1 -0.000118486 -0.000046407 -0.003840381 14 1 0.002203780 0.002367039 0.000080689 15 1 0.002822548 0.006167595 -0.002532253 16 1 -0.001619655 -0.002964142 0.001831746 ------------------------------------------------------------------- Cartesian Forces: Max 0.024850790 RMS 0.007256701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024103244 RMS 0.004619216 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00489 0.00806 0.01682 0.01705 Eigenvalues --- 0.02922 0.02922 0.02927 0.03000 0.03951 Eigenvalues --- 0.04259 0.05533 0.05610 0.09333 0.09338 Eigenvalues --- 0.12809 0.13137 0.13850 0.15961 0.15999 Eigenvalues --- 0.16000 0.16000 0.16246 0.17294 0.21947 Eigenvalues --- 0.22000 0.24895 0.29249 0.31215 0.32284 Eigenvalues --- 0.32285 0.32367 0.32694 0.33023 0.33356 Eigenvalues --- 0.33682 0.33682 0.33682 0.33683 0.38417 Eigenvalues --- 0.57883 0.763631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.77113275D-03 EMin= 7.98815674D-07 Quartic linear search produced a step of 0.03771. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.04356270 RMS(Int)= 0.00088914 Iteration 2 RMS(Cart)= 0.00147265 RMS(Int)= 0.00001740 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001738 ClnCor: largest displacement from symmetrization is 3.09D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90983 0.00303 -0.00004 0.00670 0.00665 2.91648 R2 2.85569 0.00069 -0.00016 0.00262 0.00246 2.85815 R3 2.06687 -0.00463 0.00018 -0.01229 -0.01212 2.05476 R4 2.06181 -0.00392 0.00012 -0.00979 -0.00967 2.05214 R5 2.85569 0.00069 -0.00016 0.00262 0.00246 2.85815 R6 2.06687 -0.00463 0.00018 -0.01229 -0.01212 2.05476 R7 2.06181 -0.00392 0.00012 -0.00979 -0.00967 2.05214 R8 2.45694 0.02410 -0.00034 0.01675 0.01642 2.47336 R9 2.04045 -0.00228 0.00008 -0.00687 -0.00679 2.03366 R10 2.04620 -0.00694 0.00021 -0.01595 -0.01574 2.03046 R11 2.03872 -0.00293 0.00008 -0.00746 -0.00738 2.03134 R12 2.45694 0.02410 -0.00034 0.01675 0.01642 2.47336 R13 2.04045 -0.00228 0.00008 -0.00687 -0.00679 2.03366 R14 2.04620 -0.00694 0.00021 -0.01595 -0.01574 2.03046 R15 2.03872 -0.00293 0.00008 -0.00746 -0.00738 2.03134 A1 1.95600 0.00088 -0.00005 0.01160 0.01154 1.96754 A2 1.89939 0.00043 -0.00013 0.00438 0.00421 1.90360 A3 1.91407 -0.00081 0.00014 -0.00838 -0.00822 1.90586 A4 1.91579 -0.00112 0.00004 -0.00166 -0.00169 1.91410 A5 1.90787 0.00036 -0.00002 -0.00563 -0.00563 1.90224 A6 1.86865 0.00023 0.00003 -0.00084 -0.00081 1.86785 A7 1.95600 0.00088 -0.00005 0.01160 0.01154 1.96754 A8 1.89939 0.00043 -0.00013 0.00438 0.00421 1.90360 A9 1.91407 -0.00081 0.00014 -0.00838 -0.00822 1.90586 A10 1.91579 -0.00112 0.00004 -0.00166 -0.00169 1.91410 A11 1.90787 0.00036 -0.00002 -0.00563 -0.00563 1.90224 A12 1.86865 0.00023 0.00003 -0.00084 -0.00081 1.86785 A13 2.16861 0.00282 -0.00008 -0.00466 -0.00474 2.16387 A14 2.02966 -0.00341 0.00012 0.00143 0.00154 2.03120 A15 2.08480 0.00059 -0.00004 0.00330 0.00326 2.08805 A16 2.12088 0.00106 -0.00006 -0.00105 -0.00111 2.11977 A17 2.11806 0.00193 -0.00016 0.00281 0.00265 2.12071 A18 2.04424 -0.00299 0.00022 -0.00176 -0.00154 2.04270 A19 2.16861 0.00282 -0.00008 -0.00466 -0.00474 2.16387 A20 2.02966 -0.00341 0.00012 0.00143 0.00154 2.03120 A21 2.08480 0.00059 -0.00004 0.00330 0.00326 2.08805 A22 2.12088 0.00106 -0.00006 -0.00105 -0.00111 2.11977 A23 2.11806 0.00193 -0.00016 0.00281 0.00265 2.12071 A24 2.04424 -0.00299 0.00022 -0.00176 -0.00154 2.04270 D1 -1.12299 -0.00044 0.00028 -0.00845 -0.00813 -1.13112 D2 3.03808 0.00010 0.00035 -0.01690 -0.01654 3.02154 D3 0.99925 0.00004 0.00031 -0.01368 -0.01335 0.98590 D4 3.03808 0.00010 0.00035 -0.01690 -0.01654 3.02154 D5 0.91597 0.00063 0.00043 -0.02535 -0.02496 0.89102 D6 -1.12286 0.00057 0.00039 -0.02213 -0.02176 -1.14463 D7 0.99925 0.00004 0.00031 -0.01368 -0.01335 0.98590 D8 -1.12286 0.00057 0.00039 -0.02213 -0.02176 -1.14463 D9 3.12148 0.00051 0.00034 -0.01890 -0.01857 3.10292 D10 2.44043 -0.00085 -0.00409 -0.06594 -0.07003 2.37041 D11 -0.71741 -0.00061 -0.00421 -0.06090 -0.06511 -0.78252 D12 -1.73008 -0.00049 -0.00426 -0.05384 -0.05810 -1.78819 D13 1.39526 -0.00024 -0.00438 -0.04880 -0.05319 1.34207 D14 0.31464 -0.00065 -0.00421 -0.05911 -0.06331 0.25133 D15 -2.84320 -0.00041 -0.00434 -0.05406 -0.05839 -2.90159 D16 2.44043 -0.00085 -0.00409 -0.06594 -0.07003 2.37041 D17 -0.71741 -0.00061 -0.00421 -0.06090 -0.06511 -0.78252 D18 -1.73008 -0.00049 -0.00426 -0.05384 -0.05810 -1.78819 D19 1.39526 -0.00024 -0.00438 -0.04880 -0.05319 1.34207 D20 0.31464 -0.00065 -0.00421 -0.05911 -0.06331 0.25133 D21 -2.84320 -0.00041 -0.00434 -0.05406 -0.05839 -2.90159 D22 3.10686 0.00065 -0.00020 0.00330 0.00309 3.10996 D23 -0.03926 0.00067 -0.00024 0.00173 0.00149 -0.03777 D24 -0.01800 0.00044 -0.00008 -0.00188 -0.00196 -0.01996 D25 3.11906 0.00045 -0.00011 -0.00344 -0.00356 3.11550 D26 3.10686 0.00065 -0.00020 0.00330 0.00309 3.10996 D27 -0.03926 0.00067 -0.00024 0.00173 0.00149 -0.03777 D28 -0.01800 0.00044 -0.00008 -0.00188 -0.00196 -0.01996 D29 3.11906 0.00045 -0.00011 -0.00344 -0.00356 3.11550 Item Value Threshold Converged? Maximum Force 0.024103 0.000450 NO RMS Force 0.004619 0.000300 NO Maximum Displacement 0.164479 0.001800 NO RMS Displacement 0.044010 0.001200 NO Predicted change in Energy=-1.498400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193658 1.186072 0.388158 2 6 0 1.059278 0.313227 0.612172 3 6 0 -0.885128 0.890105 -0.924028 4 6 0 -2.181261 0.764743 -1.055930 5 6 0 0.730972 -1.157112 0.745881 6 6 0 1.402717 -2.113219 0.156229 7 1 0 0.092934 2.234390 0.422548 8 1 0 -0.893864 1.021124 1.201658 9 1 0 1.575643 0.655671 1.505698 10 1 0 1.742314 0.448435 -0.221170 11 1 0 -0.250342 0.791451 -1.787419 12 1 0 -2.632300 0.582421 -2.013954 13 1 0 -2.841300 0.833997 -0.210323 14 1 0 -0.103926 -1.405059 1.378021 15 1 0 1.151308 -3.147574 0.302488 16 1 0 2.226609 -1.898672 -0.500027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543336 0.000000 3 C 1.512468 2.544291 0.000000 4 C 2.492685 3.672537 1.308844 0.000000 5 C 2.544291 1.512468 3.097010 3.926977 0.000000 6 C 3.672537 2.492685 3.926977 4.753619 1.308844 7 H 1.087331 2.158853 2.139386 3.085080 3.466110 8 H 1.085946 2.159485 2.129737 2.611480 2.755455 9 H 2.158853 1.087331 3.466110 4.548424 2.139386 10 H 2.159485 1.085946 2.755455 4.023843 2.129737 11 H 2.211803 2.775219 1.076165 2.065003 3.343274 12 H 3.475848 4.538365 2.082119 1.074471 4.685538 13 H 2.737178 4.020224 2.083057 1.074941 4.199995 14 H 2.775219 2.211803 3.343274 3.866197 1.076165 15 H 4.538365 3.475848 4.685538 5.315782 2.082119 16 H 4.020224 2.737178 4.199995 5.179973 2.083057 6 7 8 9 10 6 C 0.000000 7 H 4.548424 0.000000 8 H 4.023843 1.747225 0.000000 9 H 3.085080 2.421569 2.514848 0.000000 10 H 2.611480 2.514848 3.049893 1.747225 0.000000 11 H 3.866197 2.661553 3.066178 3.767927 2.557630 12 H 5.315782 4.011539 3.681682 5.486356 4.729617 13 H 5.179973 3.312303 2.412719 4.741931 4.599814 14 H 2.065003 3.767927 2.557630 2.661553 3.066178 15 H 1.074471 5.486356 4.729617 4.011539 3.681682 16 H 1.074941 4.741931 4.599814 3.312303 2.412719 11 12 13 14 15 11 H 0.000000 12 H 2.401820 0.000000 13 H 3.033497 1.833046 0.000000 14 H 3.855658 4.674211 3.876780 0.000000 15 H 4.674211 5.796073 5.661872 2.401820 0.000000 16 H 3.876780 5.661872 5.764989 3.033497 1.833046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147805 0.757381 1.016574 2 6 0 0.147805 -0.757381 1.016574 3 6 0 0.473971 1.474184 -0.161198 4 6 0 -0.147805 2.372209 -0.882322 5 6 0 -0.473971 -1.474184 -0.161198 6 6 0 0.147805 -2.372209 -0.882322 7 1 0 0.218795 1.190852 1.943933 8 1 0 -1.222582 0.911458 0.996743 9 1 0 -0.218795 -1.190852 1.943933 10 1 0 1.222582 -0.911458 0.996743 11 1 0 1.493562 1.218934 -0.392312 12 1 0 0.342927 2.877676 -1.693602 13 1 0 -1.173349 2.632874 -0.693083 14 1 0 -1.493562 -1.218934 -0.392312 15 1 0 -0.342927 -2.877676 -1.693602 16 1 0 1.173349 -2.632874 -0.693083 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4963545 1.9723551 1.6845271 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 217.6759499832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.690556255 A.U. after 12 cycles Convg = 0.3745D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002211189 -0.001055634 0.001639853 2 6 0.001407304 -0.000336737 -0.002568841 3 6 0.009179936 0.001193247 0.002719957 4 6 -0.008687407 -0.002167318 -0.002517501 5 6 -0.003785859 0.008149566 0.003513556 6 6 0.002933231 -0.007799205 -0.004132151 7 1 0.000866271 -0.000592368 -0.001414682 8 1 0.000310734 0.001081739 0.000298675 9 1 -0.001538969 -0.000572780 0.000637297 10 1 0.000637456 0.000560575 0.000797075 11 1 0.001186348 0.001463210 0.000429872 12 1 -0.001040375 -0.000455424 0.001551964 13 1 -0.001165462 0.000485241 -0.001286325 14 1 0.000394573 0.001275025 0.001397075 15 1 0.001026989 0.000432240 -0.001567433 16 1 0.000486419 -0.001661379 0.000501607 ------------------------------------------------------------------- Cartesian Forces: Max 0.009179936 RMS 0.002911405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011219116 RMS 0.002204770 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.11D-03 DEPred=-1.50D-03 R= 7.40D-01 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 3.5676D-01 6.7647D-01 Trust test= 7.40D-01 RLast= 2.25D-01 DXMaxT set to 3.57D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00482 0.00806 0.01683 0.01709 Eigenvalues --- 0.02922 0.02922 0.02930 0.02993 0.04194 Eigenvalues --- 0.04197 0.05520 0.05621 0.09435 0.09440 Eigenvalues --- 0.12878 0.13592 0.14680 0.15999 0.16000 Eigenvalues --- 0.16000 0.16110 0.16274 0.21523 0.21961 Eigenvalues --- 0.22000 0.25499 0.30795 0.32284 0.32285 Eigenvalues --- 0.32339 0.32629 0.32694 0.33337 0.33664 Eigenvalues --- 0.33682 0.33682 0.33682 0.34366 0.38619 Eigenvalues --- 0.57883 0.654111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.41153394D-03 EMin= 1.61410088D-06 Quartic linear search produced a step of 0.47938. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.10238377 RMS(Int)= 0.00331255 Iteration 2 RMS(Cart)= 0.00518671 RMS(Int)= 0.00001973 Iteration 3 RMS(Cart)= 0.00001003 RMS(Int)= 0.00001791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001791 ClnCor: largest displacement from symmetrization is 2.40D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91648 0.00103 0.00319 0.00134 0.00452 2.92101 R2 2.85815 -0.00064 0.00118 -0.00515 -0.00398 2.85417 R3 2.05476 -0.00039 -0.00581 0.00440 -0.00141 2.05335 R4 2.05214 -0.00014 -0.00464 0.00372 -0.00092 2.05122 R5 2.85815 -0.00064 0.00118 -0.00515 -0.00398 2.85417 R6 2.05476 -0.00039 -0.00581 0.00440 -0.00141 2.05335 R7 2.05214 -0.00014 -0.00464 0.00372 -0.00092 2.05122 R8 2.47336 0.01122 0.00787 0.00275 0.01062 2.48397 R9 2.03366 0.00022 -0.00326 0.00326 0.00000 2.03366 R10 2.03046 -0.00087 -0.00755 0.00506 -0.00249 2.02797 R11 2.03134 -0.00027 -0.00354 0.00219 -0.00134 2.03000 R12 2.47336 0.01122 0.00787 0.00275 0.01062 2.48397 R13 2.03366 0.00022 -0.00326 0.00326 0.00000 2.03366 R14 2.03046 -0.00087 -0.00755 0.00506 -0.00249 2.02797 R15 2.03134 -0.00027 -0.00354 0.00219 -0.00134 2.03000 A1 1.96754 -0.00207 0.00553 -0.00963 -0.00412 1.96341 A2 1.90360 0.00023 0.00202 -0.00557 -0.00359 1.90001 A3 1.90586 0.00075 -0.00394 0.00898 0.00506 1.91092 A4 1.91410 0.00021 -0.00081 -0.00354 -0.00441 1.90969 A5 1.90224 0.00107 -0.00270 0.00792 0.00524 1.90748 A6 1.86785 -0.00009 -0.00039 0.00253 0.00215 1.87000 A7 1.96754 -0.00207 0.00553 -0.00963 -0.00412 1.96341 A8 1.90360 0.00023 0.00202 -0.00557 -0.00359 1.90001 A9 1.90586 0.00075 -0.00394 0.00898 0.00506 1.91092 A10 1.91410 0.00021 -0.00081 -0.00354 -0.00441 1.90969 A11 1.90224 0.00107 -0.00270 0.00792 0.00524 1.90748 A12 1.86785 -0.00009 -0.00039 0.00253 0.00215 1.87000 A13 2.16387 0.00314 -0.00227 0.01037 0.00809 2.17196 A14 2.03120 -0.00304 0.00074 -0.01036 -0.00963 2.02157 A15 2.08805 -0.00010 0.00156 0.00004 0.00159 2.08964 A16 2.11977 0.00108 -0.00053 0.00422 0.00368 2.12345 A17 2.12071 0.00110 0.00127 0.00219 0.00345 2.12416 A18 2.04270 -0.00218 -0.00074 -0.00639 -0.00713 2.03557 A19 2.16387 0.00314 -0.00227 0.01037 0.00809 2.17196 A20 2.03120 -0.00304 0.00074 -0.01036 -0.00963 2.02157 A21 2.08805 -0.00010 0.00156 0.00004 0.00159 2.08964 A22 2.11977 0.00108 -0.00053 0.00422 0.00368 2.12345 A23 2.12071 0.00110 0.00127 0.00219 0.00345 2.12416 A24 2.04270 -0.00218 -0.00074 -0.00639 -0.00713 2.03557 D1 -1.13112 -0.00073 -0.00390 0.00391 0.00005 -1.13107 D2 3.02154 0.00023 -0.00793 0.01884 0.01091 3.03245 D3 0.98590 -0.00021 -0.00640 0.01390 0.00752 0.99342 D4 3.02154 0.00023 -0.00793 0.01884 0.01091 3.03245 D5 0.89102 0.00119 -0.01196 0.03377 0.02177 0.91278 D6 -1.14463 0.00075 -0.01043 0.02883 0.01838 -1.12624 D7 0.98590 -0.00021 -0.00640 0.01390 0.00752 0.99342 D8 -1.14463 0.00075 -0.01043 0.02883 0.01838 -1.12624 D9 3.10292 0.00030 -0.00890 0.02390 0.01500 3.11791 D10 2.37041 -0.00004 -0.03357 -0.09295 -0.12652 2.24389 D11 -0.78252 0.00005 -0.03121 -0.08849 -0.11972 -0.90224 D12 -1.78819 -0.00100 -0.02785 -0.10914 -0.13698 -1.92516 D13 1.34207 -0.00091 -0.02550 -0.10468 -0.13018 1.21189 D14 0.25133 -0.00038 -0.03035 -0.10355 -0.13389 0.11744 D15 -2.90159 -0.00029 -0.02799 -0.09910 -0.12710 -3.02869 D16 2.37041 -0.00004 -0.03357 -0.09295 -0.12652 2.24389 D17 -0.78252 0.00005 -0.03121 -0.08849 -0.11972 -0.90224 D18 -1.78819 -0.00100 -0.02785 -0.10914 -0.13698 -1.92516 D19 1.34207 -0.00091 -0.02550 -0.10468 -0.13018 1.21189 D20 0.25133 -0.00038 -0.03035 -0.10355 -0.13389 0.11744 D21 -2.90159 -0.00029 -0.02799 -0.09910 -0.12710 -3.02869 D22 3.10996 0.00055 0.00148 0.01487 0.01637 3.12632 D23 -0.03777 0.00070 0.00072 0.01810 0.01883 -0.01894 D24 -0.01996 0.00048 -0.00094 0.01034 0.00939 -0.01057 D25 3.11550 0.00062 -0.00171 0.01357 0.01185 3.12735 D26 3.10996 0.00055 0.00148 0.01487 0.01637 3.12632 D27 -0.03777 0.00070 0.00072 0.01810 0.01883 -0.01894 D28 -0.01996 0.00048 -0.00094 0.01034 0.00939 -0.01057 D29 3.11550 0.00062 -0.00171 0.01357 0.01185 3.12735 Item Value Threshold Converged? Maximum Force 0.011219 0.000450 NO RMS Force 0.002205 0.000300 NO Maximum Displacement 0.379420 0.001800 NO RMS Displacement 0.103532 0.001200 NO Predicted change in Energy=-8.748594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174319 1.217563 0.395137 2 6 0 1.070657 0.334941 0.640692 3 6 0 -0.847123 0.913971 -0.922575 4 6 0 -2.129069 0.658708 -1.061387 5 6 0 0.723337 -1.128374 0.779525 6 6 0 1.298881 -2.096634 0.102005 7 1 0 0.125763 2.261691 0.415399 8 1 0 -0.885407 1.073309 1.202460 9 1 0 1.569749 0.675022 1.543973 10 1 0 1.771256 0.461027 -0.178753 11 1 0 -0.207170 0.918573 -1.787774 12 1 0 -2.563427 0.461938 -2.022780 13 1 0 -2.794181 0.633217 -0.218209 14 1 0 -0.048533 -1.361463 1.492279 15 1 0 1.026204 -3.124485 0.246332 16 1 0 2.063378 -1.899003 -0.626323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545731 0.000000 3 C 1.510364 2.541055 0.000000 4 C 2.500965 3.638701 1.314463 0.000000 5 C 2.541055 1.510364 3.087825 3.836514 0.000000 6 C 3.638701 2.500965 3.836514 4.549311 1.314463 7 H 1.086584 2.157764 2.133783 3.136036 3.461535 8 H 1.085461 2.164939 2.131344 2.616026 2.759409 9 H 2.157764 1.086584 3.461535 4.524314 2.133783 10 H 2.164939 1.085461 2.759409 4.003830 2.131344 11 H 2.203537 2.805515 1.076165 2.070958 3.412750 12 H 3.482116 4.507414 2.088177 1.073155 4.602698 13 H 2.753421 3.970347 2.089494 1.074231 4.058523 14 H 2.805515 2.203537 3.412750 3.864056 1.076165 15 H 4.507414 3.482116 4.602698 5.096903 2.088177 16 H 3.970347 2.753421 4.058523 4.930292 2.089494 6 7 8 9 10 6 C 0.000000 7 H 4.524314 0.000000 8 H 4.003830 1.747623 0.000000 9 H 3.136036 2.424107 2.510588 0.000000 10 H 2.616026 2.510588 3.056223 1.747623 0.000000 11 H 3.864056 2.601688 3.070090 3.783820 2.590843 12 H 5.096903 4.051613 3.686692 5.463540 4.710617 13 H 4.930292 3.402861 2.419793 4.706476 4.568853 14 H 2.070958 3.783820 2.590843 2.601688 3.070090 15 H 1.073155 5.463540 4.710617 4.051613 3.686692 16 H 1.074231 4.706476 4.568853 3.402861 2.419793 11 12 13 14 15 11 H 0.000000 12 H 2.411575 0.000000 13 H 3.039340 1.827310 0.000000 14 H 3.997809 4.690962 3.800407 0.000000 15 H 4.690962 5.558485 5.378797 2.411575 0.000000 16 H 3.800407 5.378797 5.493138 3.039340 1.827310 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133985 0.761163 1.049680 2 6 0 0.133985 -0.761163 1.049680 3 6 0 0.502286 1.459923 -0.128494 4 6 0 -0.133985 2.270706 -0.944338 5 6 0 -0.502286 -1.459923 -0.128494 6 6 0 0.133985 -2.270706 -0.944338 7 1 0 0.251408 1.185693 1.972670 8 1 0 -1.204476 0.940405 1.037565 9 1 0 -0.251408 -1.185693 1.972670 10 1 0 1.204476 -0.940405 1.037565 11 1 0 1.549270 1.263085 -0.280848 12 1 0 0.366346 2.754992 -1.760915 13 1 0 -1.181465 2.479472 -0.829556 14 1 0 -1.549270 -1.263085 -0.280848 15 1 0 -0.366346 -2.754992 -1.760915 16 1 0 1.181465 -2.479472 -0.829556 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0341150 2.0864690 1.7392845 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.1896512135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691445889 A.U. after 12 cycles Convg = 0.3210D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002452375 -0.000216497 0.000706817 2 6 0.001698721 -0.001088870 -0.001577756 3 6 0.001752394 0.000018853 0.001410678 4 6 -0.000910657 -0.000663431 -0.000929011 5 6 -0.000472183 0.002198538 0.000068762 6 6 -0.000263876 -0.001370920 -0.000428305 7 1 0.000856648 0.000032446 -0.000682955 8 1 0.000401902 0.000389507 0.000402436 9 1 -0.000810313 0.000047807 0.000736500 10 1 0.000175971 0.000611399 0.000265368 11 1 0.000514202 0.000685088 -0.000034568 12 1 -0.000576251 -0.000340886 0.000226314 13 1 -0.000670944 0.000152636 -0.000247257 14 1 0.000108373 0.000393242 0.000754029 15 1 0.000236956 -0.000246792 -0.000618411 16 1 0.000411433 -0.000602123 -0.000052640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452375 RMS 0.000846559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002370182 RMS 0.000702794 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 Update second derivatives using D2CorX and points 13 14 DE= -8.90D-04 DEPred=-8.75D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 4.52D-01 DXNew= 6.0000D-01 1.3572D+00 Trust test= 1.02D+00 RLast= 4.52D-01 DXMaxT set to 6.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00445 0.00806 0.01689 0.01715 Eigenvalues --- 0.02889 0.02922 0.02922 0.02932 0.04035 Eigenvalues --- 0.04221 0.05525 0.05588 0.09397 0.09411 Eigenvalues --- 0.12737 0.12851 0.14183 0.16000 0.16000 Eigenvalues --- 0.16000 0.16073 0.16262 0.20348 0.21960 Eigenvalues --- 0.22000 0.25396 0.30471 0.32284 0.32285 Eigenvalues --- 0.32370 0.32624 0.32694 0.33350 0.33661 Eigenvalues --- 0.33682 0.33682 0.33682 0.34194 0.38385 Eigenvalues --- 0.57883 0.615191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.13806554D-04 EMin= 2.43818562D-06 Quartic linear search produced a step of 0.62441. Iteration 1 RMS(Cart)= 0.03621005 RMS(Int)= 0.00042410 Iteration 2 RMS(Cart)= 0.00058476 RMS(Int)= 0.00004100 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004100 ClnCor: largest displacement from symmetrization is 2.98D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92101 0.00077 0.00283 0.00325 0.00608 2.92708 R2 2.85417 -0.00039 -0.00248 0.00020 -0.00228 2.85189 R3 2.05335 0.00026 -0.00088 0.00054 -0.00034 2.05300 R4 2.05122 -0.00002 -0.00057 -0.00135 -0.00192 2.04930 R5 2.85417 -0.00039 -0.00248 0.00020 -0.00228 2.85189 R6 2.05335 0.00026 -0.00088 0.00054 -0.00034 2.05300 R7 2.05122 -0.00002 -0.00057 -0.00135 -0.00192 2.04930 R8 2.48397 0.00237 0.00663 0.00112 0.00775 2.49172 R9 2.03366 0.00034 0.00000 0.00050 0.00050 2.03416 R10 2.02797 0.00009 -0.00155 -0.00042 -0.00198 2.02599 R11 2.03000 0.00022 -0.00084 0.00052 -0.00031 2.02969 R12 2.48397 0.00237 0.00663 0.00112 0.00775 2.49172 R13 2.03366 0.00034 0.00000 0.00050 0.00050 2.03416 R14 2.02797 0.00009 -0.00155 -0.00042 -0.00198 2.02599 R15 2.03000 0.00022 -0.00084 0.00052 -0.00031 2.02969 A1 1.96341 -0.00151 -0.00257 -0.00799 -0.01064 1.95278 A2 1.90001 0.00001 -0.00224 -0.00464 -0.00701 1.89300 A3 1.91092 0.00028 0.00316 -0.00071 0.00250 1.91341 A4 1.90969 0.00037 -0.00276 -0.00224 -0.00515 1.90454 A5 1.90748 0.00092 0.00327 0.01144 0.01474 1.92221 A6 1.87000 0.00000 0.00134 0.00468 0.00604 1.87604 A7 1.96341 -0.00151 -0.00257 -0.00799 -0.01064 1.95278 A8 1.90001 0.00001 -0.00224 -0.00464 -0.00701 1.89300 A9 1.91092 0.00028 0.00316 -0.00071 0.00250 1.91341 A10 1.90969 0.00037 -0.00276 -0.00224 -0.00515 1.90454 A11 1.90748 0.00092 0.00327 0.01144 0.01474 1.92221 A12 1.87000 0.00000 0.00134 0.00468 0.00604 1.87604 A13 2.17196 0.00158 0.00505 0.00873 0.01378 2.18574 A14 2.02157 -0.00133 -0.00602 -0.00782 -0.01384 2.00773 A15 2.08964 -0.00025 0.00099 -0.00092 0.00007 2.08971 A16 2.12345 0.00046 0.00230 0.00312 0.00542 2.12887 A17 2.12416 0.00041 0.00216 0.00281 0.00497 2.12913 A18 2.03557 -0.00087 -0.00445 -0.00593 -0.01038 2.02518 A19 2.17196 0.00158 0.00505 0.00873 0.01378 2.18574 A20 2.02157 -0.00133 -0.00602 -0.00782 -0.01384 2.00773 A21 2.08964 -0.00025 0.00099 -0.00092 0.00007 2.08971 A22 2.12345 0.00046 0.00230 0.00312 0.00542 2.12887 A23 2.12416 0.00041 0.00216 0.00281 0.00497 2.12913 A24 2.03557 -0.00087 -0.00445 -0.00593 -0.01038 2.02518 D1 -1.13107 -0.00043 0.00003 0.03714 0.03724 -1.09384 D2 3.03245 0.00009 0.00681 0.04843 0.05524 3.08768 D3 0.99342 -0.00008 0.00470 0.04585 0.05058 1.04400 D4 3.03245 0.00009 0.00681 0.04843 0.05524 3.08768 D5 0.91278 0.00060 0.01359 0.05971 0.07323 0.98602 D6 -1.12624 0.00044 0.01148 0.05714 0.06858 -1.05766 D7 0.99342 -0.00008 0.00470 0.04585 0.05058 1.04400 D8 -1.12624 0.00044 0.01148 0.05714 0.06858 -1.05766 D9 3.11791 0.00028 0.00936 0.05456 0.06393 -3.10134 D10 2.24389 0.00005 -0.07900 0.06668 -0.01235 2.23154 D11 -0.90224 0.00006 -0.07476 0.06459 -0.01022 -0.91246 D12 -1.92516 -0.00068 -0.08553 0.05394 -0.03156 -1.95672 D13 1.21189 -0.00068 -0.08128 0.05184 -0.02942 1.18247 D14 0.11744 0.00006 -0.08360 0.06486 -0.01872 0.09872 D15 -3.02869 0.00006 -0.07936 0.06277 -0.01658 -3.04527 D16 2.24389 0.00005 -0.07900 0.06668 -0.01235 2.23154 D17 -0.90224 0.00006 -0.07476 0.06459 -0.01022 -0.91246 D18 -1.92516 -0.00068 -0.08553 0.05394 -0.03156 -1.95672 D19 1.21189 -0.00068 -0.08128 0.05184 -0.02942 1.18247 D20 0.11744 0.00006 -0.08360 0.06486 -0.01872 0.09872 D21 -3.02869 0.00006 -0.07936 0.06277 -0.01658 -3.04527 D22 3.12632 0.00022 0.01022 0.00475 0.01498 3.14130 D23 -0.01894 0.00026 0.01176 0.00473 0.01650 -0.00244 D24 -0.01057 0.00022 0.00586 0.00693 0.01278 0.00221 D25 3.12735 0.00026 0.00740 0.00691 0.01430 -3.14153 D26 3.12632 0.00022 0.01022 0.00475 0.01498 3.14130 D27 -0.01894 0.00026 0.01176 0.00473 0.01650 -0.00244 D28 -0.01057 0.00022 0.00586 0.00693 0.01278 0.00221 D29 3.12735 0.00026 0.00740 0.00691 0.01430 -3.14153 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.126965 0.001800 NO RMS Displacement 0.036366 0.001200 NO Predicted change in Energy=-2.149068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167076 1.232609 0.402389 2 6 0 1.079039 0.346959 0.651497 3 6 0 -0.841315 0.899772 -0.906111 4 6 0 -2.122388 0.624475 -1.053327 5 6 0 0.717619 -1.114019 0.763166 6 6 0 1.275971 -2.090513 0.075189 7 1 0 0.147491 2.272348 0.386284 8 1 0 -0.866550 1.116412 1.222910 9 1 0 1.550472 0.668612 1.575921 10 1 0 1.796311 0.493983 -0.148457 11 1 0 -0.192931 0.898960 -1.765354 12 1 0 -2.547389 0.394751 -2.010417 13 1 0 -2.801653 0.615146 -0.221385 14 1 0 -0.060457 -1.337839 1.472534 15 1 0 0.977911 -3.113165 0.196695 16 1 0 2.054941 -1.908489 -0.641532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548946 0.000000 3 C 1.509155 2.533674 0.000000 4 C 2.512405 3.637661 1.318564 0.000000 5 C 2.533674 1.509155 3.045015 3.793106 0.000000 6 C 3.637661 2.512405 3.793106 4.493724 1.318564 7 H 1.086402 2.155283 2.128846 3.152827 3.454644 8 H 1.084445 2.168845 2.140163 2.645825 2.774126 9 H 2.155283 1.086402 3.454644 4.517167 2.128846 10 H 2.168845 1.084445 2.774126 4.023931 2.140163 11 H 2.193422 2.786356 1.076430 2.074881 3.357767 12 H 3.491350 4.498783 2.094093 1.072110 4.541963 13 H 2.776931 3.986680 2.095898 1.074065 4.042849 14 H 2.786356 2.193422 3.357767 3.805551 1.076430 15 H 4.498783 3.491350 4.541963 5.014416 2.094093 16 H 3.986680 2.776931 4.042849 4.902608 2.095898 6 7 8 9 10 6 C 0.000000 7 H 4.517167 0.000000 8 H 4.023931 1.750546 0.000000 9 H 3.152827 2.440402 2.483372 0.000000 10 H 2.645825 2.483372 3.059230 1.750546 0.000000 11 H 3.805551 2.575194 3.070956 3.775796 2.595274 12 H 5.014416 4.065947 3.714892 5.452457 4.726993 13 H 4.902608 3.437009 2.466147 4.708945 4.600138 14 H 2.074881 3.775796 2.595274 2.575194 3.070956 15 H 1.072110 5.452457 4.726993 4.065947 3.714892 16 H 1.074065 4.708945 4.600138 3.437009 2.466147 11 12 13 14 15 11 H 0.000000 12 H 2.420280 0.000000 13 H 3.044638 1.820402 0.000000 14 H 3.937606 4.617104 3.767980 0.000000 15 H 4.617104 5.441007 5.325429 2.420280 0.000000 16 H 3.767980 5.325429 5.489240 3.044638 1.820402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126154 0.764130 1.067855 2 6 0 0.126154 -0.764130 1.067855 3 6 0 0.500769 1.437797 -0.128260 4 6 0 -0.126154 2.243318 -0.962954 5 6 0 -0.500769 -1.437797 -0.128260 6 6 0 0.126154 -2.243318 -0.962954 7 1 0 0.299007 1.182999 1.975631 8 1 0 -1.193067 0.957242 1.088410 9 1 0 -0.299007 -1.182999 1.975631 10 1 0 1.193067 -0.957242 1.088410 11 1 0 1.544449 1.221008 -0.278045 12 1 0 0.371915 2.694962 -1.798038 13 1 0 -1.166455 2.484416 -0.847801 14 1 0 -1.544449 -1.221008 -0.278045 15 1 0 -0.371915 -2.694962 -1.798038 16 1 0 1.166455 -2.484416 -0.847801 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8874788 2.1340084 1.7562119 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.3622709581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691557658 A.U. after 11 cycles Convg = 0.1787D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000463258 0.000176888 -0.000948367 2 6 -0.000006367 -0.000990302 0.000405658 3 6 -0.003495325 -0.000853134 -0.000430489 4 6 0.003788245 0.000855073 0.001265542 5 6 0.001444714 -0.002698629 -0.001939243 6 6 -0.001264841 0.003515590 0.001650560 7 1 0.000276704 0.000443192 0.000279496 8 1 -0.000352360 -0.000030344 0.000100003 9 1 0.000235838 0.000444558 0.000312810 10 1 0.000243896 -0.000157520 -0.000225346 11 1 -0.000191737 -0.000147649 -0.000477873 12 1 0.000161448 0.000150740 -0.001078344 13 1 0.000178197 -0.000180897 0.000754603 14 1 -0.000183005 -0.000501425 0.000044811 15 1 -0.000470183 -0.000685484 0.000721563 16 1 0.000098034 0.000659343 -0.000435385 ------------------------------------------------------------------- Cartesian Forces: Max 0.003788245 RMS 0.001182827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004287904 RMS 0.000830994 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 13 14 15 DE= -1.12D-04 DEPred=-2.15D-04 R= 5.20D-01 SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.0091D+00 6.0632D-01 Trust test= 5.20D-01 RLast= 2.02D-01 DXMaxT set to 6.06D-01 Eigenvalues --- 0.00000 0.00443 0.00806 0.01696 0.01722 Eigenvalues --- 0.02922 0.02922 0.02932 0.03140 0.04290 Eigenvalues --- 0.04300 0.05565 0.05617 0.09280 0.09310 Eigenvalues --- 0.12781 0.13602 0.14929 0.16000 0.16000 Eigenvalues --- 0.16000 0.16116 0.16377 0.21472 0.21962 Eigenvalues --- 0.22000 0.25314 0.30492 0.32284 0.32285 Eigenvalues --- 0.32371 0.32611 0.32694 0.33353 0.33682 Eigenvalues --- 0.33682 0.33682 0.33690 0.34343 0.38804 Eigenvalues --- 0.57883 0.751371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is 1.81D-06 Eigenvector: D18 D12 D20 D14 D16 1 0.29329 0.29329 0.28798 0.28798 0.28719 D10 D19 D13 D21 D15 1 0.28719 0.28606 0.28606 0.28075 0.28075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-9.59753724D-05. DIIS coeffs: 0.64007 0.35993 Maximum step size ( 0.606) exceeded in Quadratic search. -- Step size scaled by 0.107 Iteration 1 RMS(Cart)= 0.14431249 RMS(Int)= 0.00738109 Iteration 2 RMS(Cart)= 0.01091073 RMS(Int)= 0.00003962 Iteration 3 RMS(Cart)= 0.00005103 RMS(Int)= 0.00000175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 ClnCor: largest displacement from symmetrization is 7.42D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92708 0.00040 -0.00023 0.00335 0.00311 2.93020 R2 2.85189 -0.00019 0.00009 -0.00455 -0.00446 2.84743 R3 2.05300 0.00050 0.00001 0.00217 0.00218 2.05519 R4 2.04930 0.00031 0.00007 0.00066 0.00073 2.05004 R5 2.85189 -0.00019 0.00009 -0.00455 -0.00446 2.84743 R6 2.05300 0.00050 0.00001 0.00217 0.00218 2.05519 R7 2.04930 0.00031 0.00007 0.00066 0.00073 2.05004 R8 2.49172 -0.00429 -0.00030 -0.00453 -0.00483 2.48690 R9 2.03416 0.00027 -0.00002 0.00134 0.00132 2.03548 R10 2.02599 0.00087 0.00008 0.00241 0.00248 2.02848 R11 2.02969 0.00047 0.00001 0.00106 0.00108 2.03076 R12 2.49172 -0.00429 -0.00030 -0.00453 -0.00483 2.48690 R13 2.03416 0.00027 -0.00002 0.00134 0.00132 2.03548 R14 2.02599 0.00087 0.00008 0.00241 0.00248 2.02848 R15 2.02969 0.00047 0.00001 0.00106 0.00108 2.03076 A1 1.95278 0.00033 0.00041 -0.00113 -0.00072 1.95206 A2 1.89300 -0.00015 0.00027 -0.00364 -0.00337 1.88964 A3 1.91341 -0.00007 -0.00010 0.00020 0.00010 1.91352 A4 1.90454 0.00014 0.00020 0.00202 0.00222 1.90676 A5 1.92221 -0.00028 -0.00057 0.00136 0.00079 1.92301 A6 1.87604 0.00002 -0.00023 0.00122 0.00098 1.87702 A7 1.95278 0.00033 0.00041 -0.00113 -0.00072 1.95206 A8 1.89300 -0.00015 0.00027 -0.00364 -0.00337 1.88964 A9 1.91341 -0.00007 -0.00010 0.00020 0.00010 1.91352 A10 1.90454 0.00014 0.00020 0.00202 0.00222 1.90676 A11 1.92221 -0.00028 -0.00057 0.00136 0.00079 1.92301 A12 1.87604 0.00002 -0.00023 0.00122 0.00098 1.87702 A13 2.18574 -0.00098 -0.00053 -0.00060 -0.00114 2.18460 A14 2.00773 0.00096 0.00053 0.00098 0.00152 2.00924 A15 2.08971 0.00002 0.00000 -0.00037 -0.00038 2.08934 A16 2.12887 -0.00046 -0.00021 -0.00113 -0.00134 2.12752 A17 2.12913 -0.00033 -0.00019 -0.00162 -0.00182 2.12731 A18 2.02518 0.00079 0.00040 0.00276 0.00316 2.02834 A19 2.18574 -0.00098 -0.00053 -0.00060 -0.00114 2.18460 A20 2.00773 0.00096 0.00053 0.00098 0.00152 2.00924 A21 2.08971 0.00002 0.00000 -0.00037 -0.00038 2.08934 A22 2.12887 -0.00046 -0.00021 -0.00113 -0.00134 2.12752 A23 2.12913 -0.00033 -0.00019 -0.00162 -0.00182 2.12731 A24 2.02518 0.00079 0.00040 0.00276 0.00316 2.02834 D1 -1.09384 0.00028 -0.00144 -0.02720 -0.02864 -1.12248 D2 3.08768 -0.00001 -0.00213 -0.02660 -0.02873 3.05895 D3 1.04400 0.00010 -0.00196 -0.02609 -0.02804 1.01596 D4 3.08768 -0.00001 -0.00213 -0.02660 -0.02873 3.05895 D5 0.98602 -0.00029 -0.00283 -0.02600 -0.02882 0.95719 D6 -1.05766 -0.00019 -0.00265 -0.02548 -0.02814 -1.08580 D7 1.04400 0.00010 -0.00196 -0.02609 -0.02804 1.01596 D8 -1.05766 -0.00019 -0.00265 -0.02548 -0.02814 -1.08580 D9 -3.10134 -0.00008 -0.00247 -0.02497 -0.02745 -3.12879 D10 2.23154 -0.00019 0.00048 -0.17473 -0.17425 2.05729 D11 -0.91246 -0.00021 0.00039 -0.17033 -0.16994 -1.08239 D12 -1.95672 -0.00007 0.00122 -0.17865 -0.17744 -2.13416 D13 1.18247 -0.00009 0.00114 -0.17426 -0.17312 1.00935 D14 0.09872 -0.00013 0.00072 -0.17517 -0.17445 -0.07573 D15 -3.04527 -0.00015 0.00064 -0.17078 -0.17014 3.06778 D16 2.23154 -0.00019 0.00048 -0.17473 -0.17425 2.05729 D17 -0.91246 -0.00021 0.00039 -0.17033 -0.16994 -1.08239 D18 -1.95672 -0.00007 0.00122 -0.17865 -0.17744 -2.13416 D19 1.18247 -0.00009 0.00114 -0.17426 -0.17312 1.00935 D20 0.09872 -0.00013 0.00072 -0.17517 -0.17445 -0.07573 D21 -3.04527 -0.00015 0.00064 -0.17078 -0.17014 3.06778 D22 3.14130 -0.00025 -0.00058 0.00522 0.00464 -3.13725 D23 -0.00244 -0.00029 -0.00064 0.00340 0.00276 0.00032 D24 0.00221 -0.00023 -0.00049 0.00063 0.00014 0.00235 D25 -3.14153 -0.00027 -0.00055 -0.00119 -0.00174 3.13992 D26 3.14130 -0.00025 -0.00058 0.00522 0.00464 -3.13725 D27 -0.00244 -0.00029 -0.00064 0.00340 0.00276 0.00032 D28 0.00221 -0.00023 -0.00049 0.00063 0.00014 0.00235 D29 -3.14153 -0.00027 -0.00055 -0.00119 -0.00174 3.13992 Item Value Threshold Converged? Maximum Force 0.004288 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.554235 0.001800 NO RMS Displacement 0.147082 0.001200 NO Predicted change in Energy=-3.570421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148040 1.261962 0.407133 2 6 0 1.088252 0.366534 0.679397 3 6 0 -0.794603 0.938217 -0.914827 4 6 0 -2.023097 0.492117 -1.068711 5 6 0 0.709602 -1.085442 0.816599 6 6 0 1.121299 -2.054075 0.026575 7 1 0 0.177048 2.299786 0.402647 8 1 0 -0.865580 1.147503 1.212674 9 1 0 1.556898 0.703496 1.601140 10 1 0 1.811457 0.490804 -0.119597 11 1 0 -0.171378 1.094980 -1.779246 12 1 0 -2.430220 0.274258 -2.037745 13 1 0 -2.674303 0.321857 -0.230987 14 1 0 0.047319 -1.309855 1.635882 15 1 0 0.814594 -3.072603 0.170693 16 1 0 1.780747 -1.869539 -0.801624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550593 0.000000 3 C 1.506796 2.532492 0.000000 4 C 2.507312 3.571015 1.316010 0.000000 5 C 2.532492 1.506796 3.058702 3.675694 0.000000 6 C 3.571015 2.507312 3.675694 4.191655 1.316010 7 H 1.087558 2.155076 2.129252 3.205183 3.451773 8 H 1.084832 2.170658 2.138948 2.640850 2.761180 9 H 2.155076 1.087558 3.451773 4.470922 2.129252 10 H 2.170658 1.084832 2.761180 3.950268 2.138948 11 H 2.192871 2.856962 1.077128 2.072961 3.502681 12 H 3.487310 4.446462 2.092135 1.073424 4.455844 13 H 2.770017 3.871384 2.093038 1.074634 3.811658 14 H 2.856962 2.192871 3.502681 3.853382 1.077128 15 H 4.446462 3.487310 4.455844 4.721847 2.092135 16 H 3.871384 2.770017 3.811658 4.485308 2.093038 6 7 8 9 10 6 C 0.000000 7 H 4.470922 0.000000 8 H 3.950268 1.752420 0.000000 9 H 3.205183 2.426627 2.493281 0.000000 10 H 2.640850 2.493281 3.061491 1.752420 0.000000 11 H 3.853382 2.516668 3.071850 3.816701 2.655391 12 H 4.721847 4.105620 3.711587 5.415057 4.660258 13 H 4.485308 3.527590 2.457097 4.626597 4.490322 14 H 2.072961 3.816701 2.655391 2.516668 3.071850 15 H 1.073424 5.415057 4.660258 4.105620 3.711587 16 H 1.074634 4.626597 4.490322 3.527590 2.457097 11 12 13 14 15 11 H 0.000000 12 H 2.417183 0.000000 13 H 3.042936 1.823792 0.000000 14 H 4.182603 4.705651 3.681700 0.000000 15 H 4.705651 5.158246 4.884272 2.417183 0.000000 16 H 3.681700 4.884272 4.997531 3.042936 1.823792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125120 0.765134 1.097577 2 6 0 0.125120 -0.765134 1.097577 3 6 0 0.519023 1.438586 -0.086474 4 6 0 -0.125120 2.092089 -1.029817 5 6 0 -0.519023 -1.438586 -0.086474 6 6 0 0.125120 -2.092089 -1.029817 7 1 0 0.289242 1.178333 2.014284 8 1 0 -1.192282 0.960023 1.104119 9 1 0 -0.289242 -1.178333 2.014284 10 1 0 1.192282 -0.960023 1.104119 11 1 0 1.592038 1.356081 -0.131582 12 1 0 0.387776 2.549805 -1.854240 13 1 0 -1.194812 2.194597 -1.020298 14 1 0 -1.592038 -1.356081 -0.131582 15 1 0 -0.387776 -2.549805 -1.854240 16 1 0 1.194812 -2.194597 -1.020298 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4719223 2.3131709 1.8403843 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.5575784191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691497605 A.U. after 12 cycles Convg = 0.4889D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000372209 0.001186470 -0.000097390 2 6 0.000960826 -0.000166956 0.000777609 3 6 -0.000816553 0.000510796 -0.001019664 4 6 0.000381649 0.000420997 0.000225874 5 6 0.000400404 -0.001231588 0.000538752 6 6 0.000132594 0.000469698 0.000368397 7 1 -0.000498895 -0.000378624 0.000297650 8 1 0.000051658 -0.000361076 -0.000032854 9 1 0.000194996 -0.000147744 -0.000648842 10 1 -0.000280958 -0.000036084 -0.000232130 11 1 -0.000125367 -0.000529254 -0.000043066 12 1 0.000189477 0.000083766 0.000006665 13 1 0.000145193 0.000069505 0.000064432 14 1 -0.000283906 -0.000179628 -0.000429898 15 1 -0.000061179 0.000138454 0.000141600 16 1 -0.000017730 0.000151268 0.000082867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231588 RMS 0.000451050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001517247 RMS 0.000416311 Search for a local minimum. Step number 16 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 15 16 DE= 6.01D-05 DEPred=-3.57D-04 R=-1.68D-01 Trust test=-1.68D-01 RLast= 6.06D-01 DXMaxT set to 3.03D-01 Eigenvalues --- 0.00169 0.00434 0.00806 0.01695 0.01723 Eigenvalues --- 0.02784 0.02922 0.02922 0.02933 0.04083 Eigenvalues --- 0.04296 0.05575 0.05593 0.09264 0.09279 Eigenvalues --- 0.11918 0.12775 0.14042 0.16000 0.16000 Eigenvalues --- 0.16000 0.16052 0.16222 0.19986 0.21963 Eigenvalues --- 0.22000 0.25357 0.30731 0.32284 0.32285 Eigenvalues --- 0.32390 0.32604 0.32694 0.33203 0.33611 Eigenvalues --- 0.33682 0.33682 0.33682 0.33988 0.37872 Eigenvalues --- 0.57346 0.578831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-4.10336585D-05. DIIS coeffs: 0.43333 0.22432 0.34236 Maximum step size ( 0.303) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.07481916 RMS(Int)= 0.00166661 Iteration 2 RMS(Cart)= 0.00246834 RMS(Int)= 0.00001055 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00001036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001036 ClnCor: largest displacement from symmetrization is 5.27D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93020 0.00152 -0.00324 0.00278 -0.00046 2.92973 R2 2.84743 0.00065 0.00279 0.00016 0.00295 2.85038 R3 2.05519 -0.00051 -0.00094 -0.00013 -0.00107 2.05412 R4 2.05004 -0.00002 0.00020 0.00011 0.00032 2.05035 R5 2.84743 0.00065 0.00279 0.00016 0.00295 2.85038 R6 2.05519 -0.00051 -0.00094 -0.00013 -0.00107 2.05412 R7 2.05004 -0.00002 0.00020 0.00011 0.00032 2.05035 R8 2.48690 -0.00090 0.00007 -0.00066 -0.00059 2.48631 R9 2.03548 -0.00012 -0.00077 0.00033 -0.00045 2.03503 R10 2.02848 -0.00009 -0.00062 0.00035 -0.00027 2.02821 R11 2.03076 -0.00005 -0.00042 0.00040 -0.00002 2.03074 R12 2.48690 -0.00090 0.00007 -0.00066 -0.00059 2.48631 R13 2.03548 -0.00012 -0.00077 0.00033 -0.00045 2.03503 R14 2.02848 -0.00009 -0.00062 0.00035 -0.00027 2.02821 R15 2.03076 -0.00005 -0.00042 0.00040 -0.00002 2.03074 A1 1.95206 0.00121 0.00341 0.00019 0.00362 1.95568 A2 1.88964 -0.00024 0.00363 -0.00182 0.00183 1.89147 A3 1.91352 -0.00041 -0.00077 -0.00007 -0.00085 1.91267 A4 1.90676 -0.00043 0.00043 -0.00056 -0.00009 1.90667 A5 1.92301 -0.00028 -0.00463 0.00171 -0.00293 1.92008 A6 1.87702 0.00012 -0.00221 0.00048 -0.00173 1.87529 A7 1.95206 0.00121 0.00341 0.00019 0.00362 1.95568 A8 1.88964 -0.00024 0.00363 -0.00182 0.00183 1.89147 A9 1.91352 -0.00041 -0.00077 -0.00007 -0.00085 1.91267 A10 1.90676 -0.00043 0.00043 -0.00056 -0.00009 1.90667 A11 1.92301 -0.00028 -0.00463 0.00171 -0.00293 1.92008 A12 1.87702 0.00012 -0.00221 0.00048 -0.00173 1.87529 A13 2.18460 -0.00052 -0.00343 0.00010 -0.00333 2.18127 A14 2.00924 0.00055 0.00327 0.00023 0.00350 2.01274 A15 2.08934 -0.00003 0.00016 -0.00033 -0.00017 2.08917 A16 2.12752 -0.00014 -0.00092 -0.00019 -0.00111 2.12642 A17 2.12731 -0.00010 -0.00057 0.00009 -0.00047 2.12684 A18 2.02834 0.00024 0.00149 0.00009 0.00158 2.02992 A19 2.18460 -0.00052 -0.00343 0.00010 -0.00333 2.18127 A20 2.00924 0.00055 0.00327 0.00023 0.00350 2.01274 A21 2.08934 -0.00003 0.00016 -0.00033 -0.00017 2.08917 A22 2.12752 -0.00014 -0.00092 -0.00019 -0.00111 2.12642 A23 2.12731 -0.00010 -0.00057 0.00009 -0.00047 2.12684 A24 2.02834 0.00024 0.00149 0.00009 0.00158 2.02992 D1 -1.12248 -0.00023 0.00293 -0.00589 -0.00297 -1.12545 D2 3.05895 -0.00028 -0.00222 -0.00412 -0.00633 3.05262 D3 1.01596 -0.00006 -0.00120 -0.00363 -0.00484 1.01112 D4 3.05895 -0.00028 -0.00222 -0.00412 -0.00633 3.05262 D5 0.95719 -0.00033 -0.00737 -0.00235 -0.00969 0.94750 D6 -1.08580 -0.00011 -0.00635 -0.00186 -0.00820 -1.09400 D7 1.01596 -0.00006 -0.00120 -0.00363 -0.00484 1.01112 D8 -1.08580 -0.00011 -0.00635 -0.00186 -0.00820 -1.09400 D9 -3.12879 0.00011 -0.00534 -0.00136 -0.00671 -3.13549 D10 2.05729 0.00019 0.08681 -0.00048 0.08634 2.14362 D11 -1.08239 0.00024 0.08413 0.00035 0.08449 -0.99790 D12 -2.13416 0.00036 0.09388 -0.00300 0.09088 -2.04328 D13 1.00935 0.00041 0.09120 -0.00217 0.08903 1.09838 D14 -0.07573 0.00009 0.08874 -0.00173 0.08700 0.01128 D15 3.06778 0.00014 0.08607 -0.00091 0.08516 -3.13025 D16 2.05729 0.00019 0.08681 -0.00048 0.08634 2.14362 D17 -1.08239 0.00024 0.08413 0.00035 0.08449 -0.99790 D18 -2.13416 0.00036 0.09388 -0.00300 0.09088 -2.04328 D19 1.00935 0.00041 0.09120 -0.00217 0.08903 1.09838 D20 -0.07573 0.00009 0.08874 -0.00173 0.08700 0.01128 D21 3.06778 0.00014 0.08607 -0.00091 0.08516 -3.13025 D22 -3.13725 0.00001 -0.00654 0.00074 -0.00580 3.14013 D23 0.00032 0.00003 -0.00608 0.00113 -0.00495 -0.00464 D24 0.00235 -0.00004 -0.00376 -0.00012 -0.00388 -0.00153 D25 3.13992 -0.00001 -0.00330 0.00027 -0.00303 3.13689 D26 -3.13725 0.00001 -0.00654 0.00074 -0.00580 3.14013 D27 0.00032 0.00003 -0.00608 0.00113 -0.00495 -0.00464 D28 0.00235 -0.00004 -0.00376 -0.00012 -0.00388 -0.00153 D29 3.13992 -0.00001 -0.00330 0.00027 -0.00303 3.13689 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.270967 0.001800 NO RMS Displacement 0.074450 0.001200 NO Predicted change in Energy=-1.747495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160355 1.243464 0.403134 2 6 0 1.082209 0.353233 0.662181 3 6 0 -0.818447 0.927108 -0.916702 4 6 0 -2.074908 0.566322 -1.065692 5 6 0 0.716484 -1.103713 0.798871 6 6 0 1.203175 -2.076206 0.058299 7 1 0 0.156620 2.283211 0.405302 8 1 0 -0.872270 1.118734 1.212356 9 1 0 1.560057 0.690160 1.578528 10 1 0 1.796823 0.482639 -0.143922 11 1 0 -0.181996 1.013381 -1.781100 12 1 0 -2.492205 0.353890 -2.031439 13 1 0 -2.739283 0.465247 -0.227121 14 1 0 0.000176 -1.328303 1.570985 15 1 0 0.907777 -3.098198 0.200440 16 1 0 1.916141 -1.890968 -0.724118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550349 0.000000 3 C 1.508354 2.536670 0.000000 4 C 2.506289 3.605321 1.315696 0.000000 5 C 2.536670 1.508354 3.069761 3.749330 0.000000 6 C 3.605321 2.506289 3.749330 4.357996 1.315696 7 H 1.086991 2.155809 2.130132 3.176672 3.455372 8 H 1.084999 2.169947 2.138342 2.634578 2.763038 9 H 2.155809 1.086991 3.455372 4.496688 2.130132 10 H 2.169947 1.084999 2.763038 3.980824 2.138342 11 H 2.196425 2.829069 1.076892 2.072386 3.456241 12 H 3.486547 4.475715 2.091096 1.073281 4.520060 13 H 2.766534 3.925201 2.092473 1.074621 3.931490 14 H 2.829069 2.196425 3.456241 3.853263 1.076892 15 H 4.475715 3.486547 4.520060 4.891646 2.091096 16 H 3.925201 2.766534 3.931490 4.699300 2.092473 6 7 8 9 10 6 C 0.000000 7 H 4.496688 0.000000 8 H 3.980824 1.750988 0.000000 9 H 3.176672 2.425676 2.496792 0.000000 10 H 2.634578 2.496792 3.060746 1.750988 0.000000 11 H 3.853263 2.550976 3.073818 3.798200 2.622549 12 H 4.891646 4.083657 3.705588 5.437441 4.687756 13 H 4.699300 3.477241 2.446401 4.668541 4.536902 14 H 2.072386 3.798200 2.622549 2.550976 3.073818 15 H 1.073281 5.437441 4.687756 4.083657 3.705588 16 H 1.074621 4.668541 4.536902 3.477241 2.446401 11 12 13 14 15 11 H 0.000000 12 H 2.415504 0.000000 13 H 3.042205 1.824558 0.000000 14 H 4.093060 4.692461 3.735590 0.000000 15 H 4.692461 5.334611 5.116834 2.415504 0.000000 16 H 3.735590 5.116834 5.241348 3.042205 1.824558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129369 0.764303 1.077694 2 6 0 0.129369 -0.764303 1.077694 3 6 0 0.511484 1.447150 -0.104745 4 6 0 -0.129369 2.175154 -0.993775 5 6 0 -0.511484 -1.447150 -0.104745 6 6 0 0.129369 -2.175154 -0.993775 7 1 0 0.277484 1.180669 1.995659 8 1 0 -1.197943 0.952352 1.080811 9 1 0 -0.277484 -1.180669 1.995659 10 1 0 1.197943 -0.952352 1.080811 11 1 0 1.575170 1.306570 -0.196974 12 1 0 0.378627 2.640295 -1.816888 13 1 0 -1.190612 2.334604 -0.937655 14 1 0 -1.575170 -1.306570 -0.196974 15 1 0 -0.378627 -2.640295 -1.816888 16 1 0 1.190612 -2.334604 -0.937655 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6972075 2.2047151 1.7923114 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.8414015805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691661847 A.U. after 10 cycles Convg = 0.7892D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000276608 0.000355611 -0.000195165 2 6 0.000319263 -0.000281731 0.000244458 3 6 -0.000091091 -0.000049789 0.000053820 4 6 0.000065917 0.000071796 0.000025093 5 6 0.000047933 -0.000024962 -0.000103694 6 6 0.000016276 0.000070567 0.000069891 7 1 -0.000023256 -0.000007272 0.000058530 8 1 0.000042363 -0.000107767 -0.000053740 9 1 0.000035172 0.000027910 -0.000044761 10 1 -0.000119732 -0.000026239 -0.000035669 11 1 0.000011227 -0.000054758 0.000052384 12 1 -0.000016722 -0.000000160 -0.000000205 13 1 0.000017852 0.000009178 -0.000031799 14 1 -0.000019878 0.000039772 -0.000062382 15 1 0.000010261 -0.000011031 -0.000007262 16 1 -0.000018976 -0.000011125 0.000030499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355611 RMS 0.000110443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000356384 RMS 0.000056156 Search for a local minimum. Step number 17 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 14 15 16 17 DE= -1.64D-04 DEPred=-1.75D-04 R= 9.40D-01 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0985D-01 9.0948D-01 Trust test= 9.40D-01 RLast= 3.03D-01 DXMaxT set to 5.10D-01 Eigenvalues --- 0.00159 0.00482 0.00806 0.01693 0.01724 Eigenvalues --- 0.02922 0.02922 0.02932 0.03113 0.04274 Eigenvalues --- 0.04392 0.05563 0.05643 0.09228 0.09303 Eigenvalues --- 0.12798 0.13593 0.15033 0.16000 0.16000 Eigenvalues --- 0.16000 0.16150 0.16358 0.21893 0.21964 Eigenvalues --- 0.22000 0.25125 0.30429 0.32241 0.32284 Eigenvalues --- 0.32285 0.32565 0.32694 0.33372 0.33637 Eigenvalues --- 0.33682 0.33682 0.33682 0.33866 0.38613 Eigenvalues --- 0.57883 0.673221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-8.39900301D-07. DIIS coeffs: 0.85550 -0.02538 0.09813 0.07175 Iteration 1 RMS(Cart)= 0.01704831 RMS(Int)= 0.00010821 Iteration 2 RMS(Cart)= 0.00015492 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 3.02D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92973 0.00036 -0.00090 0.00133 0.00043 2.93017 R2 2.85038 -0.00008 0.00050 -0.00041 0.00009 2.85047 R3 2.05412 -0.00001 -0.00019 0.00024 0.00005 2.05417 R4 2.05035 -0.00006 -0.00003 -0.00008 -0.00011 2.05024 R5 2.85038 -0.00008 0.00050 -0.00041 0.00009 2.85047 R6 2.05412 -0.00001 -0.00019 0.00024 0.00005 2.05417 R7 2.05035 -0.00006 -0.00003 -0.00008 -0.00011 2.05024 R8 2.48631 -0.00009 0.00035 -0.00052 -0.00017 2.48613 R9 2.03503 -0.00004 -0.00020 0.00008 -0.00011 2.03492 R10 2.02821 0.00001 -0.00024 0.00033 0.00009 2.02830 R11 2.03074 -0.00004 -0.00016 0.00013 -0.00003 2.03071 R12 2.48631 -0.00009 0.00035 -0.00052 -0.00017 2.48613 R13 2.03503 -0.00004 -0.00020 0.00008 -0.00011 2.03492 R14 2.02821 0.00001 -0.00024 0.00033 0.00009 2.02830 R15 2.03074 -0.00004 -0.00016 0.00013 -0.00003 2.03071 A1 1.95568 0.00004 0.00036 -0.00045 -0.00009 1.95559 A2 1.89147 -0.00002 0.00081 -0.00026 0.00056 1.89203 A3 1.91267 -0.00004 -0.00007 -0.00045 -0.00052 1.91214 A4 1.90667 0.00003 0.00001 0.00072 0.00074 1.90740 A5 1.92008 -0.00003 -0.00077 0.00001 -0.00076 1.91933 A6 1.87529 0.00002 -0.00035 0.00046 0.00011 1.87540 A7 1.95568 0.00004 0.00036 -0.00045 -0.00009 1.95559 A8 1.89147 -0.00002 0.00081 -0.00026 0.00056 1.89203 A9 1.91267 -0.00004 -0.00007 -0.00045 -0.00052 1.91214 A10 1.90667 0.00003 0.00001 0.00072 0.00074 1.90740 A11 1.92008 -0.00003 -0.00077 0.00001 -0.00076 1.91933 A12 1.87529 0.00002 -0.00035 0.00046 0.00011 1.87540 A13 2.18127 0.00002 -0.00031 0.00035 0.00003 2.18130 A14 2.01274 -0.00004 0.00023 -0.00039 -0.00016 2.01258 A15 2.08917 0.00002 0.00008 0.00004 0.00012 2.08930 A16 2.12642 0.00002 0.00000 0.00004 0.00004 2.12646 A17 2.12684 0.00000 0.00002 0.00004 0.00006 2.12691 A18 2.02992 -0.00001 -0.00002 -0.00008 -0.00010 2.02982 A19 2.18127 0.00002 -0.00031 0.00035 0.00003 2.18130 A20 2.01274 -0.00004 0.00023 -0.00039 -0.00016 2.01258 A21 2.08917 0.00002 0.00008 0.00004 0.00012 2.08930 A22 2.12642 0.00002 0.00000 0.00004 0.00004 2.12646 A23 2.12684 0.00000 0.00002 0.00004 0.00006 2.12691 A24 2.02992 -0.00001 -0.00002 -0.00008 -0.00010 2.02982 D1 -1.12545 0.00005 0.00262 0.00304 0.00566 -1.11979 D2 3.05262 0.00000 0.00183 0.00259 0.00443 3.05704 D3 1.01112 0.00001 0.00183 0.00243 0.00426 1.01538 D4 3.05262 0.00000 0.00183 0.00259 0.00443 3.05704 D5 0.94750 -0.00004 0.00104 0.00214 0.00319 0.95069 D6 -1.09400 -0.00004 0.00104 0.00198 0.00303 -1.09097 D7 1.01112 0.00001 0.00183 0.00243 0.00426 1.01538 D8 -1.09400 -0.00004 0.00104 0.00198 0.00303 -1.09097 D9 -3.13549 -0.00003 0.00104 0.00182 0.00287 -3.13263 D10 2.14362 0.00002 0.01801 0.00184 0.01986 2.16348 D11 -0.99790 0.00002 0.01739 0.00155 0.01894 -0.97896 D12 -2.04328 0.00004 0.01928 0.00172 0.02099 -2.02229 D13 1.09838 0.00004 0.01866 0.00142 0.02008 1.11845 D14 0.01128 0.00007 0.01841 0.00272 0.02112 0.03240 D15 -3.13025 0.00006 0.01779 0.00242 0.02021 -3.11004 D16 2.14362 0.00002 0.01801 0.00184 0.01986 2.16348 D17 -0.99790 0.00002 0.01739 0.00155 0.01894 -0.97896 D18 -2.04328 0.00004 0.01928 0.00172 0.02099 -2.02229 D19 1.09838 0.00004 0.01866 0.00142 0.02008 1.11845 D20 0.01128 0.00007 0.01841 0.00272 0.02112 0.03240 D21 -3.13025 0.00006 0.01779 0.00242 0.02021 -3.11004 D22 3.14013 -0.00001 -0.00102 -0.00056 -0.00159 3.13855 D23 -0.00464 0.00000 -0.00094 -0.00038 -0.00132 -0.00596 D24 -0.00153 0.00000 -0.00038 -0.00025 -0.00063 -0.00216 D25 3.13689 0.00001 -0.00029 -0.00007 -0.00037 3.13652 D26 3.14013 -0.00001 -0.00102 -0.00056 -0.00159 3.13855 D27 -0.00464 0.00000 -0.00094 -0.00038 -0.00132 -0.00596 D28 -0.00153 0.00000 -0.00038 -0.00025 -0.00063 -0.00216 D29 3.13689 0.00001 -0.00029 -0.00007 -0.00037 3.13652 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.064079 0.001800 NO RMS Displacement 0.017010 0.001200 NO Predicted change in Energy=-5.603414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162326 1.240605 0.402079 2 6 0 1.081128 0.350807 0.659709 3 6 0 -0.823554 0.921728 -0.915634 4 6 0 -2.085701 0.581112 -1.063222 5 6 0 0.716645 -1.106898 0.792089 6 6 0 1.220595 -2.079518 0.063487 7 1 0 0.153789 2.280644 0.402755 8 1 0 -0.872475 1.115832 1.212769 9 1 0 1.559057 0.686092 1.576648 10 1 0 1.795246 0.482455 -0.146394 11 1 0 -0.184366 0.988806 -1.779642 12 1 0 -2.505342 0.367115 -2.027660 13 1 0 -2.752915 0.499156 -0.224837 14 1 0 -0.013667 -1.331809 1.550792 15 1 0 0.926213 -3.102245 0.202786 16 1 0 1.947669 -1.893882 -0.705722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550578 0.000000 3 C 1.508401 2.536823 0.000000 4 C 2.506275 3.612525 1.315606 0.000000 5 C 2.536823 1.508401 3.066571 3.760944 0.000000 6 C 3.612525 2.506275 3.760944 4.390902 1.315606 7 H 1.087019 2.156445 2.130728 3.170618 3.455985 8 H 1.084942 2.169724 2.137796 2.634004 2.764562 9 H 2.156445 1.087019 3.455985 4.501577 2.130728 10 H 2.169724 1.084942 2.764562 3.988992 2.137796 11 H 2.196314 2.821162 1.076833 2.072329 3.437674 12 H 3.486595 4.481627 2.091078 1.073329 4.528234 13 H 2.766572 3.937552 2.092416 1.074607 3.956185 14 H 2.821162 2.196314 3.437674 3.845212 1.076833 15 H 4.481627 3.486595 4.528234 4.923568 2.091078 16 H 3.937552 2.766572 3.956185 4.745680 2.092416 6 7 8 9 10 6 C 0.000000 7 H 4.501577 0.000000 8 H 3.988992 1.751036 0.000000 9 H 3.170618 2.428044 2.495883 0.000000 10 H 2.634004 2.495883 3.060266 1.751036 0.000000 11 H 3.845212 2.558526 3.073135 3.794186 2.615866 12 H 4.923568 4.079153 3.705026 5.441702 4.695479 13 H 4.745680 3.466482 2.446029 4.676901 4.548868 14 H 2.072329 3.794186 2.615866 2.558526 3.073135 15 H 1.073329 5.441702 4.695479 4.079153 3.705026 16 H 1.074607 4.676901 4.548868 3.466482 2.446029 11 12 13 14 15 11 H 0.000000 12 H 2.415562 0.000000 13 H 3.042140 1.824527 0.000000 14 H 4.062780 4.679755 3.742829 0.000000 15 H 4.679755 5.365344 5.166133 2.415562 0.000000 16 H 3.742829 5.166133 5.296544 3.042140 1.824527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128307 0.764598 1.074513 2 6 0 0.128307 -0.764598 1.074513 3 6 0 0.510276 1.445884 -0.110111 4 6 0 -0.128307 2.191699 -0.985777 5 6 0 -0.510276 -1.445884 -0.110111 6 6 0 0.128307 -2.191699 -0.985777 7 1 0 0.280407 1.181195 1.991579 8 1 0 -1.196651 0.953590 1.079097 9 1 0 -0.280407 -1.181195 1.991579 10 1 0 1.196651 -0.953590 1.079097 11 1 0 1.570352 1.288619 -0.215354 12 1 0 0.378177 2.655882 -1.810424 13 1 0 -1.186131 2.367792 -0.916643 14 1 0 -1.570352 -1.288619 -0.215354 15 1 0 -0.378177 -2.655882 -1.810424 16 1 0 1.186131 -2.367792 -0.916643 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7458746 2.1860916 1.7836493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7349571904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691666952 A.U. after 10 cycles Convg = 0.3978D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000123713 0.000074779 -0.000036393 2 6 0.000110125 -0.000098314 0.000020691 3 6 0.000109977 0.000030172 0.000021296 4 6 -0.000078229 -0.000016481 -0.000019697 5 6 -0.000039937 0.000091140 0.000059643 6 6 0.000029672 -0.000067622 -0.000036417 7 1 0.000009375 -0.000044625 -0.000004419 8 1 0.000007902 -0.000006858 0.000017873 9 1 -0.000036748 -0.000002787 -0.000027214 10 1 -0.000001650 0.000017687 -0.000010648 11 1 -0.000007904 0.000003343 -0.000001981 12 1 0.000012259 -0.000004788 0.000032255 13 1 0.000003759 0.000004862 -0.000011883 14 1 0.000006253 -0.000006201 0.000000073 15 1 0.000003199 0.000031564 -0.000014390 16 1 -0.000004341 -0.000005870 0.000011211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123713 RMS 0.000043997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077063 RMS 0.000020033 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -5.11D-06 DEPred=-5.60D-06 R= 9.11D-01 SS= 1.41D+00 RLast= 7.11D-02 DXNew= 8.5747D-01 2.1342D-01 Trust test= 9.11D-01 RLast= 7.11D-02 DXMaxT set to 5.10D-01 Eigenvalues --- 0.00175 0.00458 0.00806 0.01693 0.01725 Eigenvalues --- 0.02922 0.02922 0.02935 0.03138 0.04275 Eigenvalues --- 0.04571 0.05562 0.05632 0.09102 0.09302 Eigenvalues --- 0.12797 0.13611 0.15035 0.16000 0.16000 Eigenvalues --- 0.16000 0.16162 0.16391 0.21509 0.21964 Eigenvalues --- 0.22000 0.24961 0.29695 0.32280 0.32284 Eigenvalues --- 0.32285 0.32618 0.32694 0.33523 0.33677 Eigenvalues --- 0.33682 0.33682 0.33682 0.33907 0.38941 Eigenvalues --- 0.57883 0.695791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.25859646D-08. DIIS coeffs: 0.97665 0.06990 -0.02737 0.00042 -0.01960 Iteration 1 RMS(Cart)= 0.00022520 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000055 ClnCor: largest displacement from symmetrization is 1.33D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93017 0.00008 0.00015 0.00020 0.00034 2.93051 R2 2.85047 -0.00004 0.00000 -0.00015 -0.00015 2.85032 R3 2.05417 -0.00004 -0.00002 -0.00010 -0.00011 2.05406 R4 2.05024 0.00001 -0.00001 0.00002 0.00001 2.05025 R5 2.85047 -0.00004 0.00000 -0.00015 -0.00015 2.85032 R6 2.05417 -0.00004 -0.00002 -0.00010 -0.00011 2.05406 R7 2.05024 0.00001 -0.00001 0.00002 0.00001 2.05025 R8 2.48613 0.00006 0.00004 0.00005 0.00009 2.48622 R9 2.03492 0.00000 0.00002 -0.00004 -0.00002 2.03490 R10 2.02830 -0.00003 -0.00001 -0.00009 -0.00009 2.02820 R11 2.03071 -0.00001 0.00001 -0.00006 -0.00005 2.03067 R12 2.48613 0.00006 0.00004 0.00005 0.00009 2.48622 R13 2.03492 0.00000 0.00002 -0.00004 -0.00002 2.03490 R14 2.02830 -0.00003 -0.00001 -0.00009 -0.00009 2.02820 R15 2.03071 -0.00001 0.00001 -0.00006 -0.00005 2.03067 A1 1.95559 -0.00001 -0.00005 -0.00003 -0.00008 1.95551 A2 1.89203 -0.00001 -0.00013 -0.00009 -0.00022 1.89181 A3 1.91214 -0.00001 0.00002 -0.00010 -0.00008 1.91206 A4 1.90740 0.00001 -0.00008 0.00010 0.00002 1.90743 A5 1.91933 0.00002 0.00019 0.00003 0.00021 1.91954 A6 1.87540 0.00001 0.00005 0.00010 0.00015 1.87556 A7 1.95559 -0.00001 -0.00005 -0.00003 -0.00008 1.95551 A8 1.89203 -0.00001 -0.00013 -0.00009 -0.00022 1.89181 A9 1.91214 -0.00001 0.00002 -0.00010 -0.00008 1.91206 A10 1.90740 0.00001 -0.00008 0.00010 0.00002 1.90743 A11 1.91933 0.00002 0.00019 0.00003 0.00021 1.91954 A12 1.87540 0.00001 0.00005 0.00010 0.00015 1.87556 A13 2.18130 -0.00002 0.00009 -0.00015 -0.00005 2.18125 A14 2.01258 0.00002 -0.00008 0.00014 0.00007 2.01265 A15 2.08930 0.00000 -0.00002 0.00001 -0.00001 2.08929 A16 2.12646 0.00000 0.00003 0.00000 0.00002 2.12648 A17 2.12691 0.00000 0.00004 -0.00006 -0.00002 2.12689 A18 2.02982 0.00000 -0.00007 0.00006 -0.00001 2.02981 A19 2.18130 -0.00002 0.00009 -0.00015 -0.00005 2.18125 A20 2.01258 0.00002 -0.00008 0.00014 0.00007 2.01265 A21 2.08930 0.00000 -0.00002 0.00001 -0.00001 2.08929 A22 2.12646 0.00000 0.00003 0.00000 0.00002 2.12648 A23 2.12691 0.00000 0.00004 -0.00006 -0.00002 2.12689 A24 2.02982 0.00000 -0.00007 0.00006 -0.00001 2.02981 D1 -1.11979 -0.00001 -0.00009 0.00013 0.00004 -1.11975 D2 3.05704 -0.00001 0.00013 0.00007 0.00021 3.05725 D3 1.01538 0.00000 0.00013 0.00007 0.00020 1.01558 D4 3.05704 -0.00001 0.00013 0.00007 0.00021 3.05725 D5 0.95069 0.00000 0.00036 0.00002 0.00038 0.95107 D6 -1.09097 0.00001 0.00035 0.00002 0.00037 -1.09060 D7 1.01538 0.00000 0.00013 0.00007 0.00020 1.01558 D8 -1.09097 0.00001 0.00035 0.00002 0.00037 -1.09060 D9 -3.13263 0.00001 0.00035 0.00001 0.00036 -3.13227 D10 2.16348 0.00000 -0.00003 -0.00008 -0.00010 2.16338 D11 -0.97896 0.00001 0.00003 -0.00010 -0.00007 -0.97903 D12 -2.02229 -0.00001 -0.00028 -0.00014 -0.00042 -2.02271 D13 1.11845 -0.00001 -0.00022 -0.00016 -0.00038 1.11807 D14 0.03240 0.00001 -0.00016 0.00006 -0.00010 0.03230 D15 -3.11004 0.00001 -0.00010 0.00004 -0.00006 -3.11010 D16 2.16348 0.00000 -0.00003 -0.00008 -0.00010 2.16338 D17 -0.97896 0.00001 0.00003 -0.00010 -0.00007 -0.97903 D18 -2.02229 -0.00001 -0.00028 -0.00014 -0.00042 -2.02271 D19 1.11845 -0.00001 -0.00022 -0.00016 -0.00038 1.11807 D20 0.03240 0.00001 -0.00016 0.00006 -0.00010 0.03230 D21 -3.11004 0.00001 -0.00010 0.00004 -0.00006 -3.11010 D22 3.13855 0.00001 0.00015 0.00016 0.00031 3.13885 D23 -0.00596 0.00001 0.00018 -0.00002 0.00016 -0.00580 D24 -0.00216 0.00001 0.00009 0.00018 0.00027 -0.00189 D25 3.13652 0.00000 0.00011 0.00001 0.00012 3.13664 D26 3.13855 0.00001 0.00015 0.00016 0.00031 3.13885 D27 -0.00596 0.00001 0.00018 -0.00002 0.00016 -0.00580 D28 -0.00216 0.00001 0.00009 0.00018 0.00027 -0.00189 D29 3.13652 0.00000 0.00011 0.00001 0.00012 3.13664 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-5.989749D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5506 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.5084 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0849 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5084 -DE/DX = 0.0 ! ! R6 R(2,9) 1.087 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0849 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3156 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0733 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3156 -DE/DX = 0.0001 ! ! R13 R(5,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.0472 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.4053 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.5577 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.2862 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.9692 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.4527 -DE/DX = 0.0 ! ! A7 A(1,2,5) 112.0472 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.4053 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.5577 -DE/DX = 0.0 ! ! A10 A(5,2,9) 109.2862 -DE/DX = 0.0 ! ! A11 A(5,2,10) 109.9692 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.4527 -DE/DX = 0.0 ! ! A13 A(1,3,4) 124.9795 -DE/DX = 0.0 ! ! A14 A(1,3,11) 115.3125 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.7079 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.837 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.8627 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.3001 -DE/DX = 0.0 ! ! A19 A(2,5,6) 124.9795 -DE/DX = 0.0 ! ! A20 A(2,5,14) 115.3125 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.7079 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.837 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8627 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3001 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -64.1593 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 175.1557 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 58.1773 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 175.1557 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 54.4706 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -62.5078 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) 58.1773 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -62.5078 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -179.4862 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) 123.9584 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) -56.0904 -DE/DX = 0.0 ! ! D12 D(7,1,3,4) -115.8684 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) 64.0827 -DE/DX = 0.0 ! ! D14 D(8,1,3,4) 1.8565 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) -178.1924 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) 123.9584 -DE/DX = 0.0 ! ! D17 D(1,2,5,14) -56.0904 -DE/DX = 0.0 ! ! D18 D(9,2,5,6) -115.8684 -DE/DX = 0.0 ! ! D19 D(9,2,5,14) 64.0827 -DE/DX = 0.0 ! ! D20 D(10,2,5,6) 1.8565 -DE/DX = 0.0 ! ! D21 D(10,2,5,14) -178.1924 -DE/DX = 0.0 ! ! D22 D(1,3,4,12) 179.8254 -DE/DX = 0.0 ! ! D23 D(1,3,4,13) -0.3412 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) -0.1238 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) 179.7096 -DE/DX = 0.0 ! ! D26 D(2,5,6,15) 179.8254 -DE/DX = 0.0 ! ! D27 D(2,5,6,16) -0.3412 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.1238 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.7096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162326 1.240605 0.402079 2 6 0 1.081128 0.350807 0.659709 3 6 0 -0.823554 0.921728 -0.915634 4 6 0 -2.085701 0.581112 -1.063222 5 6 0 0.716645 -1.106898 0.792089 6 6 0 1.220595 -2.079518 0.063487 7 1 0 0.153789 2.280644 0.402755 8 1 0 -0.872475 1.115832 1.212769 9 1 0 1.559057 0.686092 1.576648 10 1 0 1.795246 0.482455 -0.146394 11 1 0 -0.184366 0.988806 -1.779642 12 1 0 -2.505342 0.367115 -2.027660 13 1 0 -2.752915 0.499156 -0.224837 14 1 0 -0.013667 -1.331809 1.550792 15 1 0 0.926213 -3.102245 0.202786 16 1 0 1.947669 -1.893882 -0.705722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550578 0.000000 3 C 1.508401 2.536823 0.000000 4 C 2.506275 3.612525 1.315606 0.000000 5 C 2.536823 1.508401 3.066571 3.760944 0.000000 6 C 3.612525 2.506275 3.760944 4.390902 1.315606 7 H 1.087019 2.156445 2.130728 3.170618 3.455985 8 H 1.084942 2.169724 2.137796 2.634004 2.764562 9 H 2.156445 1.087019 3.455985 4.501577 2.130728 10 H 2.169724 1.084942 2.764562 3.988992 2.137796 11 H 2.196314 2.821162 1.076833 2.072329 3.437674 12 H 3.486595 4.481627 2.091078 1.073329 4.528234 13 H 2.766572 3.937552 2.092416 1.074607 3.956185 14 H 2.821162 2.196314 3.437674 3.845212 1.076833 15 H 4.481627 3.486595 4.528234 4.923568 2.091078 16 H 3.937552 2.766572 3.956185 4.745680 2.092416 6 7 8 9 10 6 C 0.000000 7 H 4.501577 0.000000 8 H 3.988992 1.751036 0.000000 9 H 3.170618 2.428044 2.495883 0.000000 10 H 2.634004 2.495883 3.060266 1.751036 0.000000 11 H 3.845212 2.558526 3.073135 3.794186 2.615866 12 H 4.923568 4.079153 3.705026 5.441702 4.695479 13 H 4.745680 3.466482 2.446029 4.676901 4.548868 14 H 2.072329 3.794186 2.615866 2.558526 3.073135 15 H 1.073329 5.441702 4.695479 4.079153 3.705026 16 H 1.074607 4.676901 4.548868 3.466482 2.446029 11 12 13 14 15 11 H 0.000000 12 H 2.415562 0.000000 13 H 3.042140 1.824527 0.000000 14 H 4.062780 4.679755 3.742829 0.000000 15 H 4.679755 5.365344 5.166133 2.415562 0.000000 16 H 3.742829 5.166133 5.296544 3.042140 1.824527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128307 0.764598 1.074513 2 6 0 0.128307 -0.764598 1.074513 3 6 0 0.510276 1.445884 -0.110111 4 6 0 -0.128307 2.191699 -0.985777 5 6 0 -0.510276 -1.445884 -0.110111 6 6 0 0.128307 -2.191699 -0.985777 7 1 0 0.280407 1.181195 1.991579 8 1 0 -1.196651 0.953590 1.079097 9 1 0 -0.280407 -1.181195 1.991579 10 1 0 1.196651 -0.953590 1.079097 11 1 0 1.570352 1.288619 -0.215354 12 1 0 0.378177 2.655882 -1.810424 13 1 0 -1.186131 2.367792 -0.916643 14 1 0 -1.570352 -1.288619 -0.215354 15 1 0 -0.378177 -2.655882 -1.810424 16 1 0 1.186131 -2.367792 -0.916643 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7458746 2.1860916 1.7836493 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09909 -1.04819 -0.97735 -0.86485 Alpha occ. eigenvalues -- -0.75867 -0.75497 -0.64664 -0.63626 -0.59998 Alpha occ. eigenvalues -- -0.59902 -0.55352 -0.52383 -0.50002 -0.47371 Alpha occ. eigenvalues -- -0.46617 -0.36012 -0.35785 Alpha virt. eigenvalues -- 0.19002 0.19680 0.28444 0.28763 0.30650 Alpha virt. eigenvalues -- 0.32441 0.33117 0.35706 0.36482 0.37661 Alpha virt. eigenvalues -- 0.38332 0.38904 0.44029 0.50060 0.52803 Alpha virt. eigenvalues -- 0.59282 0.61878 0.84678 0.90490 0.93242 Alpha virt. eigenvalues -- 0.94759 0.94788 1.01703 1.02381 1.05185 Alpha virt. eigenvalues -- 1.08795 1.09203 1.12183 1.12279 1.14999 Alpha virt. eigenvalues -- 1.19761 1.23013 1.27925 1.30672 1.34602 Alpha virt. eigenvalues -- 1.35055 1.37255 1.40326 1.40429 1.44112 Alpha virt. eigenvalues -- 1.46235 1.48689 1.62134 1.62818 1.65838 Alpha virt. eigenvalues -- 1.72971 1.76958 1.97850 2.18684 2.25558 Alpha virt. eigenvalues -- 2.49059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458656 0.248359 0.267106 -0.078325 -0.090301 0.000850 2 C 0.248359 5.458656 -0.090301 0.000850 0.267106 -0.078325 3 C 0.267106 -0.090301 5.266703 0.549014 0.001766 0.000695 4 C -0.078325 0.000850 0.549014 5.187659 0.000695 -0.000064 5 C -0.090301 0.267106 0.001766 0.000695 5.266703 0.549014 6 C 0.000850 -0.078325 0.000695 -0.000064 0.549014 5.187659 7 H 0.387709 -0.045015 -0.048808 0.000530 0.003922 -0.000049 8 H 0.391214 -0.041206 -0.050547 0.001956 -0.001261 0.000080 9 H -0.045015 0.387709 0.003922 -0.000049 -0.048808 0.000530 10 H -0.041206 0.391214 -0.001261 0.000080 -0.050547 0.001956 11 H -0.041270 -0.000402 0.398146 -0.040210 0.000186 0.000060 12 H 0.002630 -0.000071 -0.051151 0.396376 0.000006 0.000004 13 H -0.001965 0.000001 -0.055072 0.399979 0.000027 0.000000 14 H -0.000402 -0.041270 0.000186 0.000060 0.398146 -0.040210 15 H -0.000071 0.002630 0.000006 0.000004 -0.051151 0.396376 16 H 0.000001 -0.001965 0.000027 0.000000 -0.055072 0.399979 7 8 9 10 11 12 1 C 0.387709 0.391214 -0.045015 -0.041206 -0.041270 0.002630 2 C -0.045015 -0.041206 0.387709 0.391214 -0.000402 -0.000071 3 C -0.048808 -0.050547 0.003922 -0.001261 0.398146 -0.051151 4 C 0.000530 0.001956 -0.000049 0.000080 -0.040210 0.396376 5 C 0.003922 -0.001261 -0.048808 -0.050547 0.000186 0.000006 6 C -0.000049 0.000080 0.000530 0.001956 0.000060 0.000004 7 H 0.503804 -0.023232 -0.001409 -0.001296 -0.000153 -0.000064 8 H -0.023232 0.501044 -0.001296 0.002910 0.002268 0.000056 9 H -0.001409 -0.001296 0.503804 -0.023232 -0.000024 0.000001 10 H -0.001296 0.002910 -0.023232 0.501044 0.001947 0.000001 11 H -0.000153 0.002268 -0.000024 0.001947 0.461042 -0.002166 12 H -0.000064 0.000056 0.000001 0.000001 -0.002166 0.467189 13 H 0.000080 0.002359 0.000000 0.000004 0.002328 -0.021815 14 H -0.000024 0.001947 -0.000153 0.002268 0.000019 0.000001 15 H 0.000001 0.000001 -0.000064 0.000056 0.000001 0.000000 16 H 0.000000 0.000004 0.000080 0.002359 0.000028 0.000000 13 14 15 16 1 C -0.001965 -0.000402 -0.000071 0.000001 2 C 0.000001 -0.041270 0.002630 -0.001965 3 C -0.055072 0.000186 0.000006 0.000027 4 C 0.399979 0.000060 0.000004 0.000000 5 C 0.000027 0.398146 -0.051151 -0.055072 6 C 0.000000 -0.040210 0.396376 0.399979 7 H 0.000080 -0.000024 0.000001 0.000000 8 H 0.002359 0.001947 0.000001 0.000004 9 H 0.000000 -0.000153 -0.000064 0.000080 10 H 0.000004 0.002268 0.000056 0.002359 11 H 0.002328 0.000019 0.000001 0.000028 12 H -0.021815 0.000001 0.000000 0.000000 13 H 0.472001 0.000028 0.000000 0.000000 14 H 0.000028 0.461042 -0.002166 0.002328 15 H 0.000000 -0.002166 0.467189 -0.021815 16 H 0.000000 0.002328 -0.021815 0.472001 Mulliken atomic charges: 1 1 C -0.457972 2 C -0.457972 3 C -0.190430 4 C -0.418554 5 C -0.190430 6 C -0.418554 7 H 0.224005 8 H 0.213702 9 H 0.224005 10 H 0.213702 11 H 0.218201 12 H 0.209003 13 H 0.202044 14 H 0.218201 15 H 0.209003 16 H 0.202044 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020265 2 C -0.020265 3 C 0.027771 4 C -0.007506 5 C 0.027771 6 C -0.007506 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4094 YY= -41.6906 ZZ= -38.3927 XY= -0.7737 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4215 YY= -2.8597 ZZ= 0.4382 XY= -0.7737 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2436 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8925 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1968 XYZ= -0.5228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7661 YYYY= -710.7366 ZZZZ= -250.2617 XXXY= -11.0296 XXXZ= 0.0000 YYYX= -18.4666 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.4158 XXZZ= -59.5041 YYZZ= -136.8408 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6551 N-N= 2.187349571904D+02 E-N=-9.757208519118D+02 KE= 2.312792894545D+02 Symmetry A KE= 1.166992373162D+02 Symmetry B KE= 1.145800521383D+02 1|1|UNPC-CH-LAPTOP-25|FOpt|RHF|3-21G|C6H10|JLM07|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||gauche hex opt||0,1|C,-0.1623260163,1.2406 05376,0.4020793689|C,1.0811278432,0.3508065907,0.6597090828|C,-0.82355 37438,0.9217278682,-0.9156342483|C,-2.0857013938,0.5811116009,-1.06322 16496|C,0.7166453405,-1.1068978037,0.7920894185|C,1.2205951691,-2.0795 184409,0.0634867565|H,0.1537885557,2.2806442624,0.4027554787|H,-0.8724 750887,1.115831879,1.2127694595|H,1.5590574014,0.6860922257,1.57664781 87|H,1.7952459126,0.4824545911,-0.1463943474|H,-0.1843664606,0.9888061 923,-1.7796420596|H,-2.5053416295,0.3671154952,-2.0276604344|H,-2.7529 151027,0.4991560276,-0.2248369101|H,-0.0136666213,-1.3318086716,1.5507 915488|H,0.9262131543,-3.1022449212,0.2027857382|H,1.9476690954,-1.893 881949,-0.7057222003||Version=IA32W-G09RevA.02|State=1-A|HF=-231.69166 7|RMSD=3.978e-009|RMSF=4.400e-005|Dipole=0.0648185,0.1122688,0.0749056 |Quadrupole=-0.0791039,-0.7041839,0.7832878,1.1852269,-1.4260666,0.518 0882|PG=C02 [X(C6H10)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 18:20:13 2009.