Entering Link 1 = C:\G09W\l1.exe PID= 2812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Chai ropt3.chk -------------------------------- # opt=(ts,modredundant) hf/3-21g -------------------------------- 1/5=1,18=120,38=1/1,3; 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; 1/5=1,18=20/3(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; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Chair TS optimisation 3 ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.01006 -1.2139 0.25507 H 1.34472 -2.12767 -0.20288 H 0.89243 -1.27859 1.32136 C 1.43262 0.01282 -0.29632 H 1.81023 0.00476 -1.30376 C 1.07433 1.20326 0.25573 H 0.84615 1.2735 1.30071 H 1.34277 2.12947 -0.21777 C -1.0757 1.20214 -0.25563 H -1.34559 2.12809 0.21756 H -0.84709 1.27236 -1.30052 C -1.43277 0.01126 0.29629 H -1.81129 0.00248 1.30337 C -1.00854 -1.21492 -0.25505 H -0.89009 -1.27928 -1.32126 H -1.34229 -2.12911 0.20267 The following ModRedundant input section has been read: B 1 14 D B 6 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0755 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.4098 estimate D2E/DX2 ! ! R4 R(1,14) 2.0821 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.4698 estimate D2E/DX2 ! ! R6 R(1,16) 2.5247 estimate D2E/DX2 ! ! R7 R(2,14) 2.5246 estimate D2E/DX2 ! ! R8 R(3,14) 2.4704 estimate D2E/DX2 ! ! R9 R(4,5) 1.0759 estimate D2E/DX2 ! ! R10 R(4,6) 1.3602 estimate D2E/DX2 ! ! R11 R(6,7) 1.0719 estimate D2E/DX2 ! ! R12 R(6,8) 1.0743 estimate D2E/DX2 ! ! R13 R(6,9) 2.21 calc D2E/DXDY, step= 0.0026 ! ! R14 R(6,10) 2.5909 estimate D2E/DX2 ! ! R15 R(6,11) 2.4736 estimate D2E/DX2 ! ! R16 R(7,9) 2.474 estimate D2E/DX2 ! ! R17 R(8,9) 2.5904 estimate D2E/DX2 ! ! R18 R(9,10) 1.0743 estimate D2E/DX2 ! ! R19 R(9,11) 1.0719 estimate D2E/DX2 ! ! R20 R(9,12) 1.3603 estimate D2E/DX2 ! ! R21 R(12,13) 1.0759 estimate D2E/DX2 ! ! R22 R(12,14) 1.4098 estimate D2E/DX2 ! ! R23 R(14,15) 1.0747 estimate D2E/DX2 ! ! R24 R(14,16) 1.0755 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.9155 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.6532 estimate D2E/DX2 ! ! A3 A(2,1,15) 86.8549 estimate D2E/DX2 ! ! A4 A(2,1,16) 88.4581 estimate D2E/DX2 ! ! A5 A(3,1,4) 118.2449 estimate D2E/DX2 ! ! A6 A(3,1,15) 123.1923 estimate D2E/DX2 ! ! A7 A(3,1,16) 84.0759 estimate D2E/DX2 ! ! A8 A(4,1,14) 101.2562 estimate D2E/DX2 ! ! A9 A(4,1,15) 90.2296 estimate D2E/DX2 ! ! A10 A(4,1,16) 125.9161 estimate D2E/DX2 ! ! A11 A(15,1,16) 42.2938 estimate D2E/DX2 ! ! A12 A(1,4,5) 117.704 estimate D2E/DX2 ! ! A13 A(1,4,6) 121.5909 estimate D2E/DX2 ! ! A14 A(5,4,6) 118.6215 estimate D2E/DX2 ! ! A15 A(4,6,7) 120.6018 estimate D2E/DX2 ! ! A16 A(4,6,8) 120.6526 estimate D2E/DX2 ! ! A17 A(4,6,9) 99.3172 estimate D2E/DX2 ! ! A18 A(4,6,10) 123.5337 estimate D2E/DX2 ! ! A19 A(4,6,11) 88.4939 estimate D2E/DX2 ! ! A20 A(7,6,8) 115.2376 estimate D2E/DX2 ! ! A21 A(7,6,10) 78.0036 estimate D2E/DX2 ! ! A22 A(7,6,11) 116.4977 estimate D2E/DX2 ! ! A23 A(8,6,10) 85.362 estimate D2E/DX2 ! ! A24 A(8,6,11) 83.8409 estimate D2E/DX2 ! ! A25 A(10,6,11) 41.8615 estimate D2E/DX2 ! ! A26 A(6,9,12) 99.3195 estimate D2E/DX2 ! ! A27 A(7,9,8) 41.8615 estimate D2E/DX2 ! ! A28 A(7,9,10) 83.8698 estimate D2E/DX2 ! ! A29 A(7,9,11) 116.4653 estimate D2E/DX2 ! ! A30 A(7,9,12) 88.5058 estimate D2E/DX2 ! ! A31 A(8,9,10) 85.3863 estimate D2E/DX2 ! ! A32 A(8,9,11) 77.9761 estimate D2E/DX2 ! ! A33 A(8,9,12) 123.5424 estimate D2E/DX2 ! ! A34 A(10,9,11) 115.2437 estimate D2E/DX2 ! ! A35 A(10,9,12) 120.6582 estimate D2E/DX2 ! ! A36 A(11,9,12) 120.588 estimate D2E/DX2 ! ! A37 A(9,12,13) 118.6394 estimate D2E/DX2 ! ! A38 A(9,12,14) 121.5869 estimate D2E/DX2 ! ! A39 A(13,12,14) 117.6995 estimate D2E/DX2 ! ! A40 A(1,14,12) 101.274 estimate D2E/DX2 ! ! A41 A(2,14,3) 42.2873 estimate D2E/DX2 ! ! A42 A(2,14,12) 125.9352 estimate D2E/DX2 ! ! A43 A(2,14,15) 84.0371 estimate D2E/DX2 ! ! A44 A(2,14,16) 88.4613 estimate D2E/DX2 ! ! A45 A(3,14,12) 90.2529 estimate D2E/DX2 ! ! A46 A(3,14,15) 123.1428 estimate D2E/DX2 ! ! A47 A(3,14,16) 86.8645 estimate D2E/DX2 ! ! A48 A(12,14,15) 118.2455 estimate D2E/DX2 ! ! A49 A(12,14,16) 118.6528 estimate D2E/DX2 ! ! A50 A(15,14,16) 113.9251 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 18.402 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -178.2421 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 163.2812 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -33.3629 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -91.3269 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 72.0289 estimate D2E/DX2 ! ! D7 D(15,1,4,5) -68.1391 estimate D2E/DX2 ! ! D8 D(15,1,4,6) 95.2167 estimate D2E/DX2 ! ! D9 D(16,1,4,5) -92.5703 estimate D2E/DX2 ! ! D10 D(16,1,4,6) 70.7856 estimate D2E/DX2 ! ! D11 D(4,1,14,12) -54.9887 estimate D2E/DX2 ! ! D12 D(1,4,6,7) 26.742 estimate D2E/DX2 ! ! D13 D(1,4,6,8) -175.388 estimate D2E/DX2 ! ! D14 D(1,4,6,9) -70.0826 estimate D2E/DX2 ! ! D15 D(1,4,6,10) -69.1278 estimate D2E/DX2 ! ! D16 D(1,4,6,11) -93.4556 estimate D2E/DX2 ! ! D17 D(5,4,6,7) -170.0497 estimate D2E/DX2 ! ! D18 D(5,4,6,8) -12.1797 estimate D2E/DX2 ! ! D19 D(5,4,6,9) 93.1257 estimate D2E/DX2 ! ! D20 D(5,4,6,10) 94.0805 estimate D2E/DX2 ! ! D21 D(5,4,6,11) 69.7527 estimate D2E/DX2 ! ! D22 D(4,6,9,12) 54.9961 estimate D2E/DX2 ! ! D23 D(6,9,12,13) 93.1821 estimate D2E/DX2 ! ! D24 D(6,9,12,14) -70.0624 estimate D2E/DX2 ! ! D25 D(7,9,12,13) 69.8102 estimate D2E/DX2 ! ! D26 D(7,9,12,14) -93.4343 estimate D2E/DX2 ! ! D27 D(8,9,12,13) 94.1447 estimate D2E/DX2 ! ! D28 D(8,9,12,14) -69.0998 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -12.1626 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -175.407 estimate D2E/DX2 ! ! D31 D(11,9,12,13) -170.0276 estimate D2E/DX2 ! ! D32 D(11,9,12,14) 26.728 estimate D2E/DX2 ! ! D33 D(9,12,14,1) 72.0169 estimate D2E/DX2 ! ! D34 D(9,12,14,2) 70.7693 estimate D2E/DX2 ! ! D35 D(9,12,14,3) 95.1977 estimate D2E/DX2 ! ! D36 D(9,12,14,15) -33.3382 estimate D2E/DX2 ! ! D37 D(9,12,14,16) -178.2375 estimate D2E/DX2 ! ! D38 D(13,12,14,1) -91.3784 estimate D2E/DX2 ! ! D39 D(13,12,14,2) -92.626 estimate D2E/DX2 ! ! D40 D(13,12,14,3) -68.1976 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 163.2665 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 18.3672 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010063 -1.213900 0.255072 2 1 0 1.344716 -2.127671 -0.202879 3 1 0 0.892433 -1.278586 1.321357 4 6 0 1.432617 0.012822 -0.296318 5 1 0 1.810234 0.004755 -1.303757 6 6 0 1.074330 1.203261 0.255729 7 1 0 0.846153 1.273503 1.300712 8 1 0 1.342766 2.129473 -0.217772 9 6 0 -1.075695 1.202139 -0.255632 10 1 0 -1.345589 2.128087 0.217556 11 1 0 -0.847089 1.272364 -1.300515 12 6 0 -1.432768 0.011262 0.296289 13 1 0 -1.811292 0.002475 1.303370 14 6 0 -1.008539 -1.214920 -0.255054 15 1 0 -0.890091 -1.279281 -1.321256 16 1 0 -1.342288 -2.129105 0.202674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075495 0.000000 3 H 1.074702 1.802443 0.000000 4 C 1.409762 2.144334 2.139254 0.000000 5 H 2.134325 2.444561 3.062768 1.075915 0.000000 6 C 2.418015 3.373209 2.707067 1.360246 2.099992 7 H 2.703221 3.751978 2.552592 2.117489 3.053266 8 H 3.392995 4.257170 3.766508 2.120013 2.431526 9 C 3.232406 4.116893 3.537572 2.776285 3.295585 10 H 4.088934 5.052324 4.222859 3.529425 4.096602 11 H 3.471365 4.191545 4.050617 2.791401 2.944182 12 C 2.733156 3.540991 2.849742 2.926024 3.616248 13 H 3.246312 4.094715 2.991917 3.616912 4.462350 14 C 2.082062 2.524608 2.470389 2.732818 3.245438 15 H 2.469751 2.639109 3.187600 2.848684 2.990119 16 H 2.524659 2.717437 2.639851 3.540754 4.094031 6 7 8 9 10 6 C 0.000000 7 H 1.071909 0.000000 8 H 1.074304 1.812485 0.000000 9 C 2.210000 2.474025 2.590431 0.000000 10 H 2.590901 2.589840 2.723374 1.074304 0.000000 11 H 2.473565 3.103780 2.588906 1.071901 1.812541 12 C 2.776337 2.792060 3.529117 1.360260 2.120082 13 H 3.296400 2.945765 4.097081 2.100187 2.431892 14 C 3.232157 3.471677 4.088397 2.417992 3.393031 15 H 3.536785 4.050428 4.221721 2.706926 3.766375 16 H 4.116737 4.191981 5.051908 3.373174 4.257219 11 12 13 14 15 11 H 0.000000 12 C 2.117352 0.000000 13 H 3.053281 1.075904 0.000000 14 C 2.702894 1.409777 2.134279 0.000000 15 H 2.552092 2.139264 3.062707 1.074690 0.000000 16 H 3.751638 2.144323 2.444408 1.075471 1.802511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010064 1.213899 -0.255072 2 1 0 1.344718 2.127670 0.202879 3 1 0 0.892434 1.278585 -1.321357 4 6 0 1.432617 -0.012823 0.296318 5 1 0 1.810234 -0.004757 1.303757 6 6 0 1.074329 -1.203262 -0.255729 7 1 0 0.846152 -1.273504 -1.300712 8 1 0 1.342764 -2.129474 0.217772 9 6 0 -1.075696 -1.202138 0.255632 10 1 0 -1.345591 -2.128086 -0.217556 11 1 0 -0.847090 -1.272363 1.300515 12 6 0 -1.432768 -0.011261 -0.296289 13 1 0 -1.811292 -0.002473 -1.303370 14 6 0 -1.008538 1.214921 0.255054 15 1 0 -0.890090 1.279282 1.321256 16 1 0 -1.342286 2.129106 -0.202674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5654624 3.7672263 2.3688850 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8232782405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619479494 A.U. after 12 cycles Convg = 0.3411D-08 -V/T = 2.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17420 -11.17369 -11.16567 -11.16495 -11.15243 Alpha occ. eigenvalues -- -11.15242 -1.09216 -1.03741 -0.94431 -0.87693 Alpha occ. eigenvalues -- -0.75969 -0.74714 -0.65334 -0.63506 -0.60380 Alpha occ. eigenvalues -- -0.57686 -0.52931 -0.51261 -0.50186 -0.49857 Alpha occ. eigenvalues -- -0.47928 -0.31395 -0.29851 Alpha virt. eigenvalues -- 0.16330 0.17392 0.28152 0.28809 0.31209 Alpha virt. eigenvalues -- 0.32534 0.32791 0.33032 0.37722 0.38102 Alpha virt. eigenvalues -- 0.38645 0.38777 0.41659 0.53474 0.53861 Alpha virt. eigenvalues -- 0.58046 0.58349 0.87632 0.87651 0.89311 Alpha virt. eigenvalues -- 0.93489 0.97992 0.99326 1.06495 1.06913 Alpha virt. eigenvalues -- 1.07098 1.08424 1.12948 1.12956 1.18908 Alpha virt. eigenvalues -- 1.24877 1.29458 1.30168 1.31986 1.33756 Alpha virt. eigenvalues -- 1.34672 1.38208 1.40403 1.41332 1.43508 Alpha virt. eigenvalues -- 1.46091 1.50165 1.60953 1.65218 1.65250 Alpha virt. eigenvalues -- 1.76270 1.89262 1.97859 2.25467 2.26809 Alpha virt. eigenvalues -- 2.68783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.319026 0.387128 0.393600 0.398106 -0.040076 -0.107128 2 H 0.387128 0.476139 -0.024047 -0.044410 -0.002196 0.003234 3 H 0.393600 -0.024047 0.476885 -0.050612 0.002173 0.000800 4 C 0.398106 -0.044410 -0.050612 5.282777 0.406292 0.479429 5 H -0.040076 -0.002196 0.002173 0.406292 0.465116 -0.042327 6 C -0.107128 0.003234 0.000800 0.479429 -0.042327 5.322069 7 H 0.000215 -0.000019 0.001807 -0.051765 0.002244 0.400233 8 H 0.003047 -0.000059 -0.000023 -0.047014 -0.002218 0.390809 9 C -0.016426 0.000153 0.000361 -0.036953 0.000011 0.038161 10 H 0.000110 0.000000 -0.000006 0.000569 -0.000008 -0.004535 11 H 0.000347 -0.000007 0.000002 -0.005002 0.000318 -0.012259 12 C -0.046029 0.000785 -0.003593 -0.040172 0.000021 -0.036932 13 H 0.000345 -0.000011 0.000275 0.000020 0.000004 0.000010 14 C 0.156278 -0.011055 -0.016247 -0.046090 0.000346 -0.016438 15 H -0.016285 -0.000249 0.000683 -0.003607 0.000276 0.000362 16 H -0.011046 -0.000006 -0.000249 0.000786 -0.000011 0.000153 7 8 9 10 11 12 1 C 0.000215 0.003047 -0.016426 0.000110 0.000347 -0.046029 2 H -0.000019 -0.000059 0.000153 0.000000 -0.000007 0.000785 3 H 0.001807 -0.000023 0.000361 -0.000006 0.000002 -0.003593 4 C -0.051765 -0.047014 -0.036953 0.000569 -0.005002 -0.040172 5 H 0.002244 -0.002218 0.000011 -0.000008 0.000318 0.000021 6 C 0.400233 0.390809 0.038161 -0.004535 -0.012259 -0.036932 7 H 0.465707 -0.023555 -0.012233 -0.000376 0.000612 -0.004990 8 H -0.023555 0.468540 -0.004548 -0.000142 -0.000378 0.000569 9 C -0.012233 -0.004548 5.322041 0.390809 0.400260 0.479393 10 H -0.000376 -0.000142 0.390809 0.468503 -0.023548 -0.046998 11 H 0.000612 -0.000378 0.400260 -0.023548 0.465722 -0.051799 12 C -0.004990 0.000569 0.479393 -0.046998 -0.051799 5.282750 13 H 0.000316 -0.000008 -0.042283 -0.002215 0.002243 0.406283 14 C 0.000347 0.000110 -0.107122 0.003046 0.000217 0.398109 15 H 0.000002 -0.000006 0.000806 -0.000023 0.001808 -0.050619 16 H -0.000007 0.000000 0.003233 -0.000059 -0.000019 -0.044410 13 14 15 16 1 C 0.000345 0.156278 -0.016285 -0.011046 2 H -0.000011 -0.011055 -0.000249 -0.000006 3 H 0.000275 -0.016247 0.000683 -0.000249 4 C 0.000020 -0.046090 -0.003607 0.000786 5 H 0.000004 0.000346 0.000276 -0.000011 6 C 0.000010 -0.016438 0.000362 0.000153 7 H 0.000316 0.000347 0.000002 -0.000007 8 H -0.000008 0.000110 -0.000006 0.000000 9 C -0.042283 -0.107122 0.000806 0.003233 10 H -0.002215 0.003046 -0.000023 -0.000059 11 H 0.002243 0.000217 0.001808 -0.000019 12 C 0.406283 0.398109 -0.050619 -0.044410 13 H 0.465047 -0.040075 0.002172 -0.002194 14 C -0.040075 5.319041 0.393613 0.387140 15 H 0.002172 0.393613 0.476890 -0.024034 16 H -0.002194 0.387140 -0.024034 0.476096 Mulliken atomic charges: 1 1 C -0.421211 2 H 0.214619 3 H 0.218192 4 C -0.242354 5 H 0.210037 6 C -0.415641 7 H 0.221463 8 H 0.214875 9 C -0.415662 10 H 0.214873 11 H 0.221483 12 C -0.242367 13 H 0.210072 14 C -0.421219 15 H 0.218213 16 H 0.214626 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011600 4 C -0.032317 6 C 0.020697 9 C 0.020694 12 C -0.032295 14 C 0.011621 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.5648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0334 Z= 0.0000 Tot= 0.0334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0483 YY= -35.6855 ZZ= -36.7252 XY= 0.0056 XZ= 1.9782 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2286 YY= 3.1342 ZZ= 2.0945 XY= 0.0056 XZ= 1.9782 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0087 YYY= -1.1693 ZZZ= 0.0002 XYY= -0.0028 XXY= 1.0285 XXZ= -0.0076 XZZ= 0.0025 YZZ= -0.1242 YYZ= -0.0001 XYZ= -0.2401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.3921 YYYY= -308.7161 ZZZZ= -86.9494 XXXY= 0.0406 XXXZ= 13.6931 YYYX= 0.0154 YYYZ= -0.0077 ZZZX= 2.7215 ZZZY= -0.0025 XXYY= -115.0919 XXZZ= -77.2004 YYZZ= -68.9126 XXYZ= -0.0049 YYXZ= 4.1080 ZZXY= 0.0009 N-N= 2.288232782405D+02 E-N=-9.959413032598D+02 KE= 2.311440667161D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026213847 -0.000072144 -0.006625754 2 1 0.000042044 0.000029892 -0.000003345 3 1 -0.000026132 0.000013505 -0.000002456 4 6 -0.000004301 0.000059528 0.000001180 5 1 -0.000012778 -0.000016862 -0.000002465 6 6 0.008588058 0.000018407 0.002038797 7 1 -0.000011826 -0.000020724 -0.000000378 8 1 0.000011017 0.000000927 0.000010568 9 6 -0.008584527 -0.000037433 -0.002033800 10 1 0.000002958 -0.000000633 -0.000006243 11 1 -0.000000021 0.000003288 -0.000002610 12 6 -0.000011789 0.000027648 -0.000019627 13 1 0.000035712 0.000011013 0.000013991 14 6 0.026249447 -0.000030497 0.006640175 15 1 -0.000011848 0.000000755 -0.000004888 16 1 -0.000052166 0.000013332 -0.000003145 ------------------------------------------------------------------- Cartesian Forces: Max 0.026249447 RMS 0.005809396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008425283 RMS 0.001443643 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016176 RMS(Int)= 0.00038094 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009631 -1.213915 0.255019 2 1 0 1.344683 -2.127755 -0.203038 3 1 0 0.892320 -1.278620 1.321464 4 6 0 1.432338 0.012833 -0.296296 5 1 0 1.809972 0.004720 -1.303728 6 6 0 1.074257 1.203292 0.255767 7 1 0 0.846099 1.273585 1.300761 8 1 0 1.342808 2.129517 -0.217713 9 6 0 -1.075622 1.202170 -0.255670 10 1 0 -1.345631 2.128131 0.217497 11 1 0 -0.847035 1.272446 -1.300564 12 6 0 -1.432489 0.011274 0.296267 13 1 0 -1.811030 0.002440 1.303341 14 6 0 -1.008107 -1.214935 -0.255001 15 1 0 -0.889978 -1.279315 -1.321363 16 1 0 -1.342255 -2.129189 0.202833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075723 0.000000 3 H 1.074827 1.802712 0.000000 4 C 1.409802 2.144411 2.139304 0.000000 5 H 2.134318 2.444476 3.062790 1.075915 0.000000 6 C 2.418071 3.373353 2.707157 1.360216 2.099971 7 H 2.703327 3.752214 2.552708 2.117490 3.053266 8 H 3.393085 4.257298 3.766617 2.120034 2.431551 9 C 3.232112 4.116922 3.537579 2.775975 3.295295 10 H 4.088758 5.052446 4.222929 3.529247 4.096442 11 H 3.471173 4.191606 4.050720 2.791186 2.943948 12 C 2.732533 3.540824 2.849490 2.925468 3.615741 13 H 3.245709 4.094562 2.991579 3.616405 4.461891 14 C 2.081198 2.524195 2.470004 2.732195 3.244835 15 H 2.469367 2.638980 3.187652 2.848431 2.989780 16 H 2.524246 2.717420 2.639722 3.540587 4.093877 6 7 8 9 10 6 C 0.000000 7 H 1.071919 0.000000 8 H 1.074335 1.812485 0.000000 9 C 2.209875 2.473982 2.590409 0.000000 10 H 2.590879 2.589864 2.723438 1.074335 0.000000 11 H 2.473522 3.103804 2.588929 1.071912 1.812540 12 C 2.776026 2.791846 3.528938 1.360229 2.120103 13 H 3.296110 2.945531 4.096921 2.100165 2.431917 14 C 3.231864 3.471485 4.088221 2.418048 3.393121 15 H 3.536792 4.050531 4.221791 2.707016 3.766484 16 H 4.116766 4.192042 5.052030 3.373318 4.257347 11 12 13 14 15 11 H 0.000000 12 C 2.117352 0.000000 13 H 3.053281 1.075904 0.000000 14 C 2.703000 1.409817 2.134272 0.000000 15 H 2.552207 2.139314 3.062729 1.074815 0.000000 16 H 3.751875 2.144400 2.444322 1.075699 1.802780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009634 1.213918 -0.255019 2 1 0 1.344689 2.127757 0.203038 3 1 0 0.892324 1.278623 -1.321464 4 6 0 1.432338 -0.012832 0.296296 5 1 0 1.809972 -0.004719 1.303728 6 6 0 1.074254 -1.203289 -0.255767 7 1 0 0.846096 -1.273582 -1.300761 8 1 0 1.342802 -2.129515 0.217713 9 6 0 -1.075625 -1.202161 0.255670 10 1 0 -1.345637 -2.128122 -0.217497 11 1 0 -0.847039 -1.272438 1.300564 12 6 0 -1.432489 -0.011264 -0.296267 13 1 0 -1.811030 -0.002429 -1.303341 14 6 0 -1.008103 1.214944 0.255001 15 1 0 -0.889974 1.279324 1.321363 16 1 0 -1.342249 2.129199 -0.202833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5652708 3.7685212 2.3693511 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8337730847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619521529 A.U. after 8 cycles Convg = 0.4941D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026226849 -0.000244745 -0.006603910 2 1 -0.000016725 0.000161374 0.000076546 3 1 -0.000014274 0.000006860 -0.000089081 4 6 0.000059293 0.000149944 -0.000012862 5 1 -0.000014441 -0.000011781 -0.000004252 6 6 0.008678647 -0.000003479 0.002037040 7 1 -0.000020892 -0.000024516 -0.000009927 8 1 0.000000830 -0.000021083 0.000011545 9 6 -0.008675090 -0.000059389 -0.002032068 10 1 0.000013163 -0.000022634 -0.000007215 11 1 0.000009053 -0.000000481 0.000006927 12 6 -0.000075446 0.000117949 -0.000005567 13 1 0.000037356 0.000016085 0.000015772 14 6 0.026262652 -0.000203092 0.006618532 15 1 -0.000023770 -0.000005928 0.000081545 16 1 0.000006492 0.000144918 -0.000083025 ------------------------------------------------------------------- Cartesian Forces: Max 0.026262652 RMS 0.005816781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008388292 RMS 0.001440231 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016356 RMS(Int)= 0.00038246 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010136 -1.213858 0.255036 2 1 0 1.344678 -2.127619 -0.202935 3 1 0 0.892488 -1.278506 1.321307 4 6 0 1.432909 0.012844 -0.296344 5 1 0 1.810507 0.004730 -1.303790 6 6 0 1.074756 1.203251 0.255774 7 1 0 0.846270 1.273431 1.300611 8 1 0 1.342810 2.129385 -0.217626 9 6 0 -1.076121 1.202129 -0.255677 10 1 0 -1.345633 2.127999 0.217410 11 1 0 -0.847206 1.272292 -1.300414 12 6 0 -1.433061 0.011283 0.296315 13 1 0 -1.811565 0.002450 1.303403 14 6 0 -1.008612 -1.214878 -0.255018 15 1 0 -0.890146 -1.279201 -1.321206 16 1 0 -1.342250 -2.129053 0.202730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075460 0.000000 3 H 1.074688 1.802437 0.000000 4 C 1.409806 2.144315 2.139260 0.000000 5 H 2.134359 2.444543 3.062774 1.075915 0.000000 6 C 2.417973 3.373124 2.706973 1.360213 2.100005 7 H 2.703088 3.751826 2.552440 2.117426 3.053237 8 H 3.392838 4.257029 3.766275 2.119920 2.431594 9 C 3.232691 4.117071 3.537775 2.776920 3.296199 10 H 4.088896 5.052202 4.222801 3.529606 4.096771 11 H 3.471323 4.191445 4.050497 2.791647 2.944514 12 C 2.733475 3.541184 2.849972 2.926607 3.616781 13 H 3.246610 4.094889 2.992169 3.617446 4.462831 14 C 2.082187 2.524636 2.470431 2.733137 3.245736 15 H 2.469794 2.639088 3.187579 2.848914 2.990370 16 H 2.524686 2.717380 2.639830 3.540947 4.094204 6 7 8 9 10 6 C 0.000000 7 H 1.071828 0.000000 8 H 1.074097 1.812251 0.000000 9 C 2.210850 2.474410 2.590845 0.000000 10 H 2.591315 2.589991 2.723414 1.074096 0.000000 11 H 2.473950 3.103739 2.589056 1.071821 1.812306 12 C 2.776972 2.792307 3.529298 1.360226 2.119989 13 H 3.297014 2.946097 4.097251 2.100199 2.431961 14 C 3.232442 3.471635 4.088359 2.417949 3.392874 15 H 3.536987 4.050308 4.221663 2.706832 3.766141 16 H 4.116914 4.191880 5.051786 3.373089 4.257078 11 12 13 14 15 11 H 0.000000 12 C 2.117289 0.000000 13 H 3.053252 1.075904 0.000000 14 C 2.702761 1.409821 2.134314 0.000000 15 H 2.551939 2.139271 3.062713 1.074676 0.000000 16 H 3.751487 2.144305 2.444389 1.075436 1.802505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010135 1.213870 -0.255036 2 1 0 1.344676 2.127632 0.202935 3 1 0 0.892487 1.278519 -1.321307 4 6 0 1.432909 -0.012831 0.296344 5 1 0 1.810507 -0.004717 1.303790 6 6 0 1.074757 -1.203239 -0.255774 7 1 0 0.846271 -1.273418 -1.300611 8 1 0 1.342812 -2.129372 0.217626 9 6 0 -1.076120 -1.202118 0.255677 10 1 0 -1.345631 -2.127988 -0.217410 11 1 0 -0.847205 -1.272281 1.300414 12 6 0 -1.433061 -0.011273 -0.296315 13 1 0 -1.811565 -0.002440 -1.303403 14 6 0 -1.008614 1.214888 0.255018 15 1 0 -0.890147 1.279212 1.321206 16 1 0 -1.342253 2.129063 -0.202729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656784 3.7658771 2.3684048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8124848358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619487178 A.U. after 8 cycles Convg = 0.4748D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026300472 -0.000088323 -0.006625840 2 1 0.000054972 0.000005109 -0.000004501 3 1 -0.000015684 0.000009730 0.000009369 4 6 -0.000072734 0.000132485 0.000010336 5 1 -0.000009311 -0.000012616 -0.000000201 6 6 0.008585494 -0.000134200 0.002034216 7 1 -0.000028981 -0.000025358 0.000056152 8 1 0.000063458 0.000125631 -0.000062155 9 6 -0.008581714 -0.000190136 -0.002029391 10 1 -0.000049729 0.000124105 0.000066482 11 1 0.000017169 -0.000001333 -0.000058995 12 6 0.000056567 0.000100658 -0.000028789 13 1 0.000032243 0.000015241 0.000011721 14 6 0.026336066 -0.000046504 0.006640285 15 1 -0.000022286 -0.000003021 -0.000016693 16 1 -0.000065060 -0.000011468 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.026336066 RMS 0.005825728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008471384 RMS 0.001449151 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02532 0.01208 0.02311 0.02322 0.03353 Eigenvalues --- 0.03773 0.04318 0.05210 0.05230 0.05485 Eigenvalues --- 0.05497 0.06087 0.06107 0.06515 0.06551 Eigenvalues --- 0.10371 0.11336 0.12094 0.12645 0.14281 Eigenvalues --- 0.14848 0.14863 0.14968 0.15153 0.15342 Eigenvalues --- 0.15395 0.15528 0.18188 0.28661 0.30207 Eigenvalues --- 0.30905 0.31597 0.32174 0.32186 0.33038 Eigenvalues --- 0.34111 0.36493 0.36494 0.40316 0.43037 Eigenvalues --- 0.50275 0.51665 Eigenvectors required to have negative eigenvalues: R4 R13 R6 R7 R14 1 0.38158 -0.33745 0.24667 0.24665 -0.23351 R17 R8 R5 R16 R15 1 -0.23341 0.18303 0.18288 -0.15706 -0.15696 RFO step: Lambda0=5.705393983D-03 Lambda=-2.83026565D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.01496238 RMS(Int)= 0.00041831 Iteration 2 RMS(Cart)= 0.00027761 RMS(Int)= 0.00030897 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00030897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03239 0.00220 0.00000 -0.00064 -0.00063 2.03176 R2 2.03089 0.00123 0.00000 0.00093 0.00091 2.03180 R3 2.66406 0.00058 0.00000 -0.02223 -0.02223 2.64183 R4 3.93453 -0.00843 0.00000 0.00153 0.00154 3.93607 R5 4.66715 -0.00378 0.00000 -0.01179 -0.01176 4.65539 R6 4.77091 -0.00411 0.00000 0.00408 0.00408 4.77499 R7 4.77082 -0.00412 0.00000 0.00403 0.00403 4.77484 R8 4.66836 -0.00380 0.00000 -0.01193 -0.01191 4.65645 R9 2.03318 0.00000 0.00000 0.00023 0.00023 2.03341 R10 2.57049 -0.00045 0.00000 0.01946 0.01946 2.58995 R11 2.02561 -0.00017 0.00000 0.00061 0.00066 2.02627 R12 2.03014 -0.00038 0.00000 -0.00149 -0.00153 2.02861 R13 4.17629 0.00156 0.00000 -0.17497 -0.17501 4.00128 R14 4.89609 0.00114 0.00000 -0.12139 -0.12129 4.77480 R15 4.67436 0.00085 0.00000 -0.08638 -0.08650 4.58786 R16 4.67523 0.00085 0.00000 -0.08651 -0.08662 4.58861 R17 4.89521 0.00115 0.00000 -0.12122 -0.12112 4.77409 R18 2.03014 -0.00038 0.00000 -0.00149 -0.00153 2.02861 R19 2.02560 -0.00016 0.00000 0.00062 0.00067 2.02627 R20 2.57052 -0.00045 0.00000 0.01945 0.01945 2.58997 R21 2.03316 0.00000 0.00000 0.00023 0.00023 2.03339 R22 2.66409 0.00057 0.00000 -0.02224 -0.02224 2.64185 R23 2.03087 0.00123 0.00000 0.00094 0.00092 2.03179 R24 2.03235 0.00221 0.00000 -0.00062 -0.00062 2.03173 A1 1.98820 -0.00013 0.00000 0.00279 0.00273 1.99093 A2 2.07089 -0.00136 0.00000 0.00219 0.00215 2.07304 A3 1.51590 0.00068 0.00000 0.00325 0.00324 1.51914 A4 1.54389 0.00141 0.00000 -0.00023 -0.00023 1.54365 A5 2.06376 -0.00082 0.00000 0.00577 0.00569 2.06945 A6 2.15011 0.00239 0.00000 -0.00567 -0.00568 2.14443 A7 1.46740 0.00103 0.00000 -0.00461 -0.00460 1.46280 A8 1.76725 0.00080 0.00000 -0.01174 -0.01172 1.75553 A9 1.57480 0.00053 0.00000 -0.01505 -0.01501 1.55979 A10 2.19765 0.00155 0.00000 -0.01227 -0.01227 2.18538 A11 0.73817 0.00127 0.00000 0.00128 0.00125 0.73942 A12 2.05432 -0.00040 0.00000 0.00332 0.00330 2.05763 A13 2.12216 0.00025 0.00000 -0.00684 -0.00687 2.11529 A14 2.07034 0.00019 0.00000 0.00107 0.00107 2.07140 A15 2.10490 0.00026 0.00000 -0.00488 -0.00624 2.09865 A16 2.10579 0.00054 0.00000 -0.01774 -0.01871 2.08707 A17 1.73341 -0.00107 0.00000 0.01970 0.01965 1.75307 A18 2.15607 -0.00126 0.00000 0.02892 0.02897 2.18504 A19 1.54451 -0.00084 0.00000 0.01691 0.01689 1.56140 A20 2.01128 -0.00029 0.00000 -0.00722 -0.00866 2.00262 A21 1.36142 -0.00014 0.00000 0.02728 0.02724 1.38866 A22 2.03327 -0.00041 0.00000 0.04697 0.04696 2.08022 A23 1.48985 -0.00007 0.00000 0.02142 0.02166 1.51151 A24 1.46330 0.00005 0.00000 0.01171 0.01178 1.47508 A25 0.73062 -0.00034 0.00000 0.01511 0.01508 0.74570 A26 1.73345 -0.00107 0.00000 0.01972 0.01968 1.75313 A27 0.73062 -0.00034 0.00000 0.01511 0.01508 0.74570 A28 1.46380 0.00005 0.00000 0.01165 0.01172 1.47553 A29 2.03270 -0.00041 0.00000 0.04703 0.04701 2.07971 A30 1.54472 -0.00085 0.00000 0.01689 0.01686 1.56158 A31 1.49027 -0.00008 0.00000 0.02134 0.02159 1.51186 A32 1.36094 -0.00014 0.00000 0.02731 0.02727 1.38821 A33 2.15622 -0.00126 0.00000 0.02893 0.02898 2.18520 A34 2.01138 -0.00031 0.00000 -0.00730 -0.00873 2.00265 A35 2.10588 0.00054 0.00000 -0.01779 -0.01876 2.08712 A36 2.10466 0.00028 0.00000 -0.00476 -0.00613 2.09853 A37 2.07065 0.00016 0.00000 0.00093 0.00094 2.07159 A38 2.12209 0.00026 0.00000 -0.00680 -0.00683 2.11526 A39 2.05424 -0.00038 0.00000 0.00339 0.00337 2.05761 A40 1.76757 0.00078 0.00000 -0.01179 -0.01177 1.75579 A41 0.73805 0.00127 0.00000 0.00131 0.00128 0.73934 A42 2.19798 0.00153 0.00000 -0.01232 -0.01232 2.18567 A43 1.46672 0.00104 0.00000 -0.00455 -0.00454 1.46218 A44 1.54394 0.00141 0.00000 -0.00021 -0.00021 1.54373 A45 1.57521 0.00051 0.00000 -0.01511 -0.01508 1.56013 A46 2.14925 0.00240 0.00000 -0.00557 -0.00558 2.14367 A47 1.51607 0.00068 0.00000 0.00328 0.00327 1.51934 A48 2.06377 -0.00082 0.00000 0.00578 0.00570 2.06948 A49 2.07088 -0.00136 0.00000 0.00221 0.00217 2.07305 A50 1.98837 -0.00014 0.00000 0.00272 0.00266 1.99102 D1 0.32118 0.00211 0.00000 -0.00862 -0.00863 0.31255 D2 -3.11091 0.00229 0.00000 -0.01791 -0.01793 -3.12884 D3 2.84980 -0.00189 0.00000 0.01074 0.01078 2.86058 D4 -0.58229 -0.00171 0.00000 0.00145 0.00148 -0.58081 D5 -1.59396 0.00050 0.00000 -0.00409 -0.00407 -1.59803 D6 1.25714 0.00068 0.00000 -0.01338 -0.01337 1.24377 D7 -1.18925 0.00101 0.00000 -0.00403 -0.00400 -1.19325 D8 1.66185 0.00119 0.00000 -0.01332 -0.01330 1.64854 D9 -1.61566 0.00000 0.00000 0.00016 0.00014 -1.61552 D10 1.23544 0.00018 0.00000 -0.00913 -0.00916 1.22628 D11 -0.95973 0.00016 0.00000 -0.00904 -0.00908 -0.96882 D12 0.46674 -0.00059 0.00000 0.05425 0.05409 0.52082 D13 -3.06110 0.00090 0.00000 -0.03788 -0.03743 -3.09853 D14 -1.22317 0.00033 0.00000 -0.00319 -0.00336 -1.22653 D15 -1.20651 0.00025 0.00000 0.00126 0.00129 -1.20522 D16 -1.63111 0.00039 0.00000 -0.01205 -0.01212 -1.64322 D17 -2.96793 -0.00050 0.00000 0.04522 0.04506 -2.92287 D18 -0.21258 0.00099 0.00000 -0.04691 -0.04646 -0.25904 D19 1.62535 0.00042 0.00000 -0.01222 -0.01239 1.61296 D20 1.64202 0.00033 0.00000 -0.00776 -0.00774 1.63428 D21 1.21741 0.00048 0.00000 -0.02108 -0.02114 1.19627 D22 0.95986 -0.00012 0.00000 -0.00106 -0.00077 0.95909 D23 1.62633 0.00041 0.00000 -0.01234 -0.01251 1.61382 D24 -1.22282 0.00032 0.00000 -0.00319 -0.00337 -1.22618 D25 1.21842 0.00047 0.00000 -0.02118 -0.02125 1.19717 D26 -1.63074 0.00039 0.00000 -0.01204 -0.01210 -1.64283 D27 1.64313 0.00032 0.00000 -0.00790 -0.00788 1.63525 D28 -1.20602 0.00023 0.00000 0.00124 0.00127 -1.20475 D29 -0.21228 0.00099 0.00000 -0.04692 -0.04648 -0.25875 D30 -3.06143 0.00090 0.00000 -0.03778 -0.03733 -3.09876 D31 -2.96754 -0.00049 0.00000 0.04519 0.04503 -2.92251 D32 0.46649 -0.00058 0.00000 0.05434 0.05418 0.52067 D33 1.25693 0.00068 0.00000 -0.01341 -0.01340 1.24353 D34 1.23516 0.00018 0.00000 -0.00916 -0.00919 1.22596 D35 1.66151 0.00119 0.00000 -0.01335 -0.01332 1.64819 D36 -0.58186 -0.00172 0.00000 0.00134 0.00137 -0.58049 D37 -3.11083 0.00229 0.00000 -0.01794 -0.01796 -3.12879 D38 -1.59485 0.00050 0.00000 -0.00397 -0.00395 -1.59881 D39 -1.61663 0.00001 0.00000 0.00027 0.00026 -1.61637 D40 -1.19027 0.00102 0.00000 -0.00391 -0.00387 -1.19415 D41 2.84954 -0.00189 0.00000 0.01078 0.01082 2.86036 D42 0.32057 0.00212 0.00000 -0.00850 -0.00851 0.31206 Item Value Threshold Converged? Maximum Force 0.008425 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.086434 0.001800 NO RMS Displacement 0.014949 0.001200 NO Predicted change in Energy= 1.232447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009774 -1.209461 0.257827 2 1 0 1.346623 -2.124325 -0.195524 3 1 0 0.880546 -1.269748 1.323513 4 6 0 1.416349 0.006876 -0.298607 5 1 0 1.795375 -0.001921 -1.305638 6 6 0 1.028591 1.202443 0.247883 7 1 0 0.838985 1.278935 1.300468 8 1 0 1.322965 2.120874 -0.223517 9 6 0 -1.029959 1.201341 -0.247793 10 1 0 -1.325725 2.119446 0.223374 11 1 0 -0.839986 1.277921 -1.300304 12 6 0 -1.416489 0.005294 0.298545 13 1 0 -1.796310 -0.004099 1.305262 14 6 0 -1.008267 -1.210532 -0.257818 15 1 0 -0.878312 -1.270551 -1.323425 16 1 0 -1.344199 -2.125815 0.195330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075160 0.000000 3 H 1.075184 1.804162 0.000000 4 C 1.397998 2.134831 2.132634 0.000000 5 H 2.125969 2.436868 3.058878 1.076034 0.000000 6 C 2.411998 3.371222 2.700116 1.370543 2.109948 7 H 2.703403 3.752048 2.549126 2.123329 3.057297 8 H 3.379485 4.245357 3.753046 2.117392 2.429078 9 C 3.198145 4.087900 3.496472 2.722821 3.247983 10 H 4.066616 5.032545 4.191011 3.500626 4.071774 11 H 3.469360 4.192502 4.041691 2.776689 2.929702 12 C 2.713677 3.523375 2.820047 2.895093 3.590199 13 H 3.228641 4.077468 2.961040 3.590779 4.440384 14 C 2.082878 2.526738 2.464088 2.713394 3.227859 15 H 2.463526 2.636556 3.178028 2.819138 2.959450 16 H 2.526816 2.719061 2.637260 3.523205 4.076856 6 7 8 9 10 6 C 0.000000 7 H 1.072257 0.000000 8 H 1.073494 1.807105 0.000000 9 C 2.117387 2.428185 2.526338 0.000000 10 H 2.526717 2.559796 2.686126 1.073495 0.000000 11 H 2.427790 3.095636 2.558985 1.072257 1.807126 12 C 2.722893 2.777260 3.500405 1.370554 2.117433 13 H 3.248670 2.931037 4.072168 2.110061 2.429274 14 C 3.197964 3.469588 4.066213 2.411992 3.379509 15 H 3.495853 4.041509 4.190129 2.700042 3.752977 16 H 4.087811 4.192845 5.032253 3.371212 4.245394 11 12 13 14 15 11 H 0.000000 12 C 2.123264 0.000000 13 H 3.057304 1.076026 0.000000 14 C 2.703238 1.398006 2.125962 0.000000 15 H 2.548864 2.132651 3.058858 1.075178 0.000000 16 H 3.751876 2.134832 2.436808 1.075145 1.804201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008816 1.208976 -0.261441 2 1 0 1.347258 2.123850 0.190700 3 1 0 0.875781 1.269255 -1.326659 4 6 0 1.417407 -0.007349 0.293542 5 1 0 1.800027 0.001463 1.299213 6 6 0 1.027732 -1.202928 -0.251555 7 1 0 0.834370 -1.279429 -1.303456 8 1 0 1.323812 -2.121350 0.218794 9 6 0 -1.029035 -1.201878 0.251469 10 1 0 -1.326457 -2.119993 -0.218635 11 1 0 -0.835303 -1.278449 1.303296 12 6 0 -1.417545 -0.005844 -0.293490 13 1 0 -1.800958 0.003535 -1.298845 14 6 0 -1.007371 1.209996 0.261407 15 1 0 -0.873613 1.270021 1.326542 16 1 0 -1.344943 2.125268 -0.190542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5831157 3.8745619 2.4157683 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1422228352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618386648 A.U. after 11 cycles Convg = 0.5830D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012998577 0.001326067 -0.004562118 2 1 -0.000951625 -0.000544612 -0.000278887 3 1 -0.000983698 -0.000162441 -0.000863547 4 6 0.002408612 -0.004791922 0.000837323 5 1 -0.000299966 0.000404052 0.000105671 6 6 0.002165028 0.002688748 0.001066847 7 1 0.000844795 -0.000360383 0.000484981 8 1 -0.000300780 0.001452967 -0.000146700 9 6 -0.002163684 0.002654890 -0.001070456 10 1 0.000312201 0.001452377 0.000152639 11 1 -0.000858718 -0.000349499 -0.000484919 12 6 -0.002413971 -0.004811453 -0.000849196 13 1 0.000318700 0.000417668 -0.000096335 14 6 0.013026068 0.001345277 0.004568017 15 1 0.000950548 -0.000168510 0.000860428 16 1 0.000945067 -0.000553225 0.000276252 ------------------------------------------------------------------- Cartesian Forces: Max 0.013026068 RMS 0.003169278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004003123 RMS 0.000902304 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03089 0.01246 0.02313 0.02329 0.03349 Eigenvalues --- 0.03782 0.04363 0.05253 0.05261 0.05469 Eigenvalues --- 0.05538 0.06182 0.06216 0.06552 0.06625 Eigenvalues --- 0.10337 0.11438 0.11753 0.12643 0.14275 Eigenvalues --- 0.14828 0.14842 0.14905 0.15124 0.15290 Eigenvalues --- 0.15306 0.15447 0.18184 0.28709 0.29597 Eigenvalues --- 0.30818 0.31471 0.31964 0.32126 0.32812 Eigenvalues --- 0.33885 0.36493 0.36494 0.40290 0.43000 Eigenvalues --- 0.50277 0.51636 Eigenvectors required to have negative eigenvalues: R4 R13 R14 R17 R6 1 0.36373 -0.35408 -0.24606 -0.24582 0.22629 R7 R16 R15 R5 R8 1 0.22623 -0.15840 -0.15820 0.15482 0.15477 RFO step: Lambda0=8.842482984D-04 Lambda=-1.45997929D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.01559796 RMS(Int)= 0.00043138 Iteration 2 RMS(Cart)= 0.00026451 RMS(Int)= 0.00028981 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00028981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03176 0.00136 0.00000 -0.00001 -0.00004 2.03172 R2 2.03180 0.00041 0.00000 -0.00089 -0.00098 2.03083 R3 2.64183 -0.00043 0.00000 -0.01663 -0.01665 2.62518 R4 3.93607 -0.00400 0.00000 -0.05242 -0.05232 3.88375 R5 4.65539 -0.00264 0.00000 -0.06149 -0.06141 4.59398 R6 4.77499 -0.00228 0.00000 -0.04231 -0.04230 4.73269 R7 4.77484 -0.00229 0.00000 -0.04240 -0.04239 4.73245 R8 4.65645 -0.00266 0.00000 -0.06183 -0.06175 4.59470 R9 2.03341 -0.00021 0.00000 -0.00077 -0.00077 2.03264 R10 2.58995 0.00343 0.00000 0.02681 0.02683 2.61678 R11 2.02627 -0.00004 0.00000 0.00170 0.00177 2.02804 R12 2.02861 0.00096 0.00000 0.00381 0.00380 2.03241 R13 4.00128 0.00046 0.00000 -0.16117 -0.16136 3.83992 R14 4.77480 0.00053 0.00000 -0.11391 -0.11388 4.66093 R15 4.58786 0.00077 0.00000 -0.07016 -0.07022 4.51763 R16 4.58861 0.00076 0.00000 -0.07039 -0.07044 4.51816 R17 4.77409 0.00054 0.00000 -0.11360 -0.11357 4.66052 R18 2.02861 0.00097 0.00000 0.00381 0.00380 2.03242 R19 2.02627 -0.00004 0.00000 0.00171 0.00178 2.02805 R20 2.58997 0.00342 0.00000 0.02680 0.02682 2.61679 R21 2.03339 -0.00021 0.00000 -0.00076 -0.00076 2.03264 R22 2.64185 -0.00044 0.00000 -0.01665 -0.01668 2.62517 R23 2.03179 0.00041 0.00000 -0.00087 -0.00096 2.03083 R24 2.03173 0.00136 0.00000 0.00001 -0.00003 2.03170 A1 1.99093 -0.00022 0.00000 -0.00006 -0.00004 1.99089 A2 2.07304 -0.00034 0.00000 0.00144 0.00145 2.07449 A3 1.51914 0.00014 0.00000 0.00297 0.00289 1.52203 A4 1.54365 0.00002 0.00000 -0.00335 -0.00338 1.54027 A5 2.06945 -0.00027 0.00000 0.00135 0.00128 2.07073 A6 2.14443 0.00077 0.00000 -0.00117 -0.00115 2.14328 A7 1.46280 0.00015 0.00000 -0.00611 -0.00614 1.45666 A8 1.75553 0.00069 0.00000 0.00007 0.00017 1.75570 A9 1.55979 0.00046 0.00000 -0.00594 -0.00583 1.55396 A10 2.18538 0.00118 0.00000 0.00400 0.00411 2.18948 A11 0.73942 0.00068 0.00000 0.00819 0.00826 0.74768 A12 2.05763 0.00005 0.00000 0.00470 0.00459 2.06221 A13 2.11529 0.00035 0.00000 -0.00530 -0.00547 2.10982 A14 2.07140 -0.00045 0.00000 -0.00575 -0.00573 2.06567 A15 2.09865 -0.00056 0.00000 -0.01618 -0.01730 2.08136 A16 2.08707 0.00112 0.00000 -0.00930 -0.01024 2.07683 A17 1.75307 -0.00063 0.00000 0.01882 0.01873 1.77180 A18 2.18504 -0.00045 0.00000 0.02914 0.02922 2.21426 A19 1.56140 -0.00044 0.00000 0.01695 0.01701 1.57840 A20 2.00262 -0.00027 0.00000 -0.01043 -0.01179 1.99083 A21 1.38866 0.00033 0.00000 0.03168 0.03172 1.42038 A22 2.08022 0.00014 0.00000 0.04791 0.04800 2.12823 A23 1.51151 -0.00067 0.00000 0.01346 0.01356 1.52507 A24 1.47508 0.00006 0.00000 0.01144 0.01145 1.48653 A25 0.74570 0.00000 0.00000 0.01429 0.01418 0.75988 A26 1.75313 -0.00063 0.00000 0.01885 0.01876 1.77189 A27 0.74570 0.00000 0.00000 0.01429 0.01419 0.75989 A28 1.47553 0.00006 0.00000 0.01129 0.01131 1.48683 A29 2.07971 0.00014 0.00000 0.04804 0.04813 2.12784 A30 1.56158 -0.00044 0.00000 0.01691 0.01696 1.57854 A31 1.51186 -0.00067 0.00000 0.01331 0.01341 1.52527 A32 1.38821 0.00033 0.00000 0.03177 0.03181 1.42002 A33 2.18520 -0.00045 0.00000 0.02913 0.02921 2.21441 A34 2.00265 -0.00028 0.00000 -0.01052 -0.01188 1.99077 A35 2.08712 0.00112 0.00000 -0.00934 -0.01027 2.07685 A36 2.09853 -0.00055 0.00000 -0.01603 -0.01715 2.08138 A37 2.07159 -0.00047 0.00000 -0.00590 -0.00588 2.06571 A38 2.11526 0.00036 0.00000 -0.00524 -0.00542 2.10984 A39 2.05761 0.00006 0.00000 0.00474 0.00463 2.06224 A40 1.75579 0.00068 0.00000 -0.00003 0.00008 1.75587 A41 0.73934 0.00069 0.00000 0.00825 0.00831 0.74765 A42 2.18567 0.00117 0.00000 0.00391 0.00402 2.18969 A43 1.46218 0.00016 0.00000 -0.00595 -0.00598 1.45621 A44 1.54373 0.00002 0.00000 -0.00331 -0.00334 1.54039 A45 1.56013 0.00044 0.00000 -0.00607 -0.00595 1.55418 A46 2.14367 0.00078 0.00000 -0.00093 -0.00092 2.14275 A47 1.51934 0.00014 0.00000 0.00300 0.00292 1.52226 A48 2.06948 -0.00027 0.00000 0.00136 0.00129 2.07077 A49 2.07305 -0.00034 0.00000 0.00145 0.00145 2.07450 A50 1.99102 -0.00022 0.00000 -0.00016 -0.00014 1.99089 D1 0.31255 0.00091 0.00000 0.00872 0.00881 0.32136 D2 -3.12884 0.00065 0.00000 -0.01607 -0.01602 3.13833 D3 2.86058 -0.00064 0.00000 0.01358 0.01363 2.87421 D4 -0.58081 -0.00090 0.00000 -0.01121 -0.01120 -0.59201 D5 -1.59803 0.00020 0.00000 0.00426 0.00433 -1.59370 D6 1.24377 -0.00007 0.00000 -0.02053 -0.02050 1.22327 D7 -1.19325 0.00049 0.00000 0.00867 0.00880 -1.18445 D8 1.64854 0.00022 0.00000 -0.01612 -0.01603 1.63252 D9 -1.61552 0.00021 0.00000 0.00894 0.00896 -1.60655 D10 1.22628 -0.00006 0.00000 -0.01585 -0.01587 1.21042 D11 -0.96882 -0.00009 0.00000 -0.00687 -0.00664 -0.97545 D12 0.52082 0.00002 0.00000 0.06876 0.06838 0.58920 D13 -3.09853 0.00063 0.00000 -0.01885 -0.01854 -3.11707 D14 -1.22653 0.00033 0.00000 0.01201 0.01187 -1.21466 D15 -1.20522 0.00032 0.00000 0.01670 0.01681 -1.18841 D16 -1.64322 0.00037 0.00000 0.00473 0.00480 -1.63842 D17 -2.92287 -0.00016 0.00000 0.04552 0.04523 -2.87764 D18 -0.25904 0.00045 0.00000 -0.04209 -0.04170 -0.30073 D19 1.61296 0.00015 0.00000 -0.01123 -0.01128 1.60168 D20 1.63428 0.00014 0.00000 -0.00653 -0.00635 1.62793 D21 1.19627 0.00019 0.00000 -0.01850 -0.01835 1.17792 D22 0.95909 -0.00088 0.00000 -0.00927 -0.00891 0.95019 D23 1.61382 0.00014 0.00000 -0.01150 -0.01156 1.60226 D24 -1.22618 0.00032 0.00000 0.01195 0.01181 -1.21437 D25 1.19717 0.00018 0.00000 -0.01876 -0.01861 1.17856 D26 -1.64283 0.00036 0.00000 0.00470 0.00476 -1.63807 D27 1.63525 0.00013 0.00000 -0.00684 -0.00666 1.62859 D28 -1.20475 0.00031 0.00000 0.01662 0.01672 -1.18804 D29 -0.25875 0.00045 0.00000 -0.04215 -0.04176 -0.30051 D30 -3.09876 0.00063 0.00000 -0.01870 -0.01839 -3.11714 D31 -2.92251 -0.00016 0.00000 0.04544 0.04515 -2.87736 D32 0.52067 0.00002 0.00000 0.06890 0.06852 0.58919 D33 1.24353 -0.00007 0.00000 -0.02055 -0.02051 1.22301 D34 1.22596 -0.00006 0.00000 -0.01585 -0.01587 1.21009 D35 1.64819 0.00022 0.00000 -0.01610 -0.01601 1.63218 D36 -0.58049 -0.00091 0.00000 -0.01140 -0.01138 -0.59187 D37 -3.12879 0.00065 0.00000 -0.01608 -0.01603 3.13837 D38 -1.59881 0.00020 0.00000 0.00449 0.00456 -1.59425 D39 -1.61637 0.00021 0.00000 0.00918 0.00920 -1.60717 D40 -1.19415 0.00049 0.00000 0.00894 0.00907 -1.18508 D41 2.86036 -0.00064 0.00000 0.01364 0.01369 2.87405 D42 0.31206 0.00092 0.00000 0.00896 0.00904 0.32111 Item Value Threshold Converged? Maximum Force 0.004003 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.079001 0.001800 NO RMS Displacement 0.015574 0.001200 NO Predicted change in Energy=-3.348295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995759 -1.207752 0.256682 2 1 0 1.335415 -2.125151 -0.189338 3 1 0 0.855245 -1.263406 1.320668 4 6 0 1.402227 -0.001237 -0.299146 5 1 0 1.780407 -0.008113 -1.306077 6 6 0 0.986786 1.205083 0.239095 7 1 0 0.840358 1.283585 1.299351 8 1 0 1.301321 2.120769 -0.229199 9 6 0 -0.988161 1.203968 -0.239033 10 1 0 -1.303971 2.119275 0.229149 11 1 0 -0.841491 1.282701 -1.299243 12 6 0 -1.402333 -0.002871 0.299043 13 1 0 -1.781065 -0.010229 1.305758 14 6 0 -0.994280 -1.208889 -0.256688 15 1 0 -0.853248 -1.264353 -1.320616 16 1 0 -1.333008 -2.126702 0.189170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075138 0.000000 3 H 1.074666 1.803686 0.000000 4 C 1.389187 2.127801 2.125102 0.000000 5 H 2.120618 2.434538 3.054746 1.075629 0.000000 6 C 2.412916 3.375731 2.698248 1.384739 2.118782 7 H 2.705193 3.752433 2.547123 2.126418 3.056212 8 H 3.377647 4.246244 3.748828 2.125555 2.433378 9 C 3.161972 4.060112 3.452353 2.677702 3.205105 10 H 4.044579 5.015640 4.158864 3.478386 4.049208 11 H 3.463921 4.193360 4.028090 2.771816 2.922431 12 C 2.684097 3.498264 2.780166 2.867646 3.564586 13 H 3.200840 4.052241 2.919042 3.564989 4.416534 14 C 2.055189 2.504307 2.431412 2.683929 3.200308 15 H 2.431029 2.609792 3.145685 2.779575 2.917960 16 H 2.504432 2.695135 2.610368 3.498224 4.051856 6 7 8 9 10 6 C 0.000000 7 H 1.073195 0.000000 8 H 1.075506 1.802729 0.000000 9 C 2.032000 2.390909 2.466242 0.000000 10 H 2.466457 2.538081 2.645303 1.075508 0.000000 11 H 2.390629 3.095369 2.537518 1.073200 1.802700 12 C 2.677804 2.772228 3.478309 1.384747 2.125574 13 H 3.205582 2.923329 4.049488 2.118809 2.433412 14 C 3.161911 3.464041 4.044399 2.412929 3.377665 15 H 3.452034 4.027967 4.158414 2.698264 3.748848 16 H 4.060139 4.193576 5.015549 3.375743 4.246264 11 12 13 14 15 11 H 0.000000 12 C 2.126443 0.000000 13 H 3.056224 1.075625 0.000000 14 C 2.705233 1.389181 2.120626 0.000000 15 H 2.547171 2.125118 3.054753 1.074667 0.000000 16 H 3.752465 2.127800 2.434539 1.075131 1.803682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993099 1.206690 -0.265528 2 1 0 1.336438 2.124190 0.177455 3 1 0 0.843133 1.262295 -1.328226 4 6 0 1.404828 0.000295 0.286677 5 1 0 1.791926 0.007287 1.290213 6 6 0 0.984970 -1.206147 -0.247849 7 1 0 0.829163 -1.284699 -1.306764 8 1 0 1.303909 -2.121740 0.217640 9 6 0 -0.985656 -1.205591 0.247784 10 1 0 -1.305347 -2.120992 -0.217573 11 1 0 -0.829562 -1.284275 1.306652 12 6 0 -1.404931 0.001125 -0.286602 13 1 0 -1.792583 0.008367 -1.289917 14 6 0 -0.992306 1.207264 0.265480 15 1 0 -0.841856 1.262776 1.328115 16 1 0 -1.335239 2.124977 -0.177360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5859408 4.0018127 2.4625565 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4521273767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618961062 A.U. after 11 cycles Convg = 0.5233D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361570 0.002712188 -0.001654959 2 1 -0.001611816 -0.000824475 -0.000611459 3 1 -0.001242342 -0.000524788 -0.000666094 4 6 0.003551337 -0.004057076 0.000721172 5 1 -0.000097029 0.000145406 -0.000165782 6 6 -0.002652023 0.002259363 -0.000174563 7 1 0.000914410 -0.000100781 0.000682724 8 1 -0.000166190 0.000395774 0.000134101 9 6 0.002652339 0.002256517 0.000164860 10 1 0.000173310 0.000393826 -0.000126626 11 1 -0.000927380 -0.000105579 -0.000680516 12 6 -0.003550051 -0.004053643 -0.000720803 13 1 0.000107960 0.000146392 0.000171321 14 6 0.000376081 0.002706316 0.001644763 15 1 0.001220890 -0.000523330 0.000666739 16 1 0.001612074 -0.000826110 0.000615124 ------------------------------------------------------------------- Cartesian Forces: Max 0.004057076 RMS 0.001573335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002981434 RMS 0.000564819 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03422 0.01179 0.02316 0.02333 0.03328 Eigenvalues --- 0.03795 0.04381 0.05231 0.05272 0.05419 Eigenvalues --- 0.05598 0.06264 0.06323 0.06617 0.06671 Eigenvalues --- 0.10286 0.11373 0.11412 0.12649 0.14201 Eigenvalues --- 0.14729 0.14734 0.14778 0.15064 0.15205 Eigenvalues --- 0.15257 0.15366 0.18160 0.28667 0.29003 Eigenvalues --- 0.30668 0.31260 0.31764 0.32040 0.32641 Eigenvalues --- 0.33661 0.36493 0.36494 0.40302 0.42932 Eigenvalues --- 0.50279 0.51512 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R17 R6 1 -0.36983 0.34345 -0.25728 -0.25695 0.20021 R7 R16 R15 D37 D2 1 0.20015 -0.16127 -0.16098 -0.13976 -0.13976 RFO step: Lambda0=5.229841780D-05 Lambda=-3.75185352D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00653707 RMS(Int)= 0.00005979 Iteration 2 RMS(Cart)= 0.00004227 RMS(Int)= 0.00003194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03172 0.00041 0.00000 0.00024 0.00019 2.03191 R2 2.03083 0.00022 0.00000 0.00001 -0.00004 2.03079 R3 2.62518 -0.00114 0.00000 0.00207 0.00208 2.62726 R4 3.88375 0.00019 0.00000 -0.05621 -0.05620 3.82755 R5 4.59398 -0.00098 0.00000 -0.05015 -0.05014 4.54384 R6 4.73269 -0.00045 0.00000 -0.05019 -0.05015 4.68254 R7 4.73245 -0.00045 0.00000 -0.05020 -0.05016 4.68230 R8 4.59470 -0.00099 0.00000 -0.05037 -0.05036 4.54434 R9 2.03264 0.00012 0.00000 0.00048 0.00048 2.03313 R10 2.61678 0.00298 0.00000 0.00497 0.00497 2.62174 R11 2.02804 0.00033 0.00000 0.00184 0.00184 2.02989 R12 2.03241 0.00022 0.00000 0.00001 0.00001 2.03243 R13 3.83992 -0.00010 0.00000 -0.01586 -0.01587 3.82406 R14 4.66093 -0.00005 0.00000 -0.01123 -0.01124 4.64968 R15 4.51763 0.00041 0.00000 -0.00047 -0.00047 4.51717 R16 4.51816 0.00040 0.00000 -0.00059 -0.00059 4.51757 R17 4.66052 -0.00005 0.00000 -0.01111 -0.01112 4.64940 R18 2.03242 0.00022 0.00000 0.00001 0.00001 2.03243 R19 2.02805 0.00033 0.00000 0.00184 0.00184 2.02989 R20 2.61679 0.00298 0.00000 0.00496 0.00495 2.62175 R21 2.03264 0.00012 0.00000 0.00049 0.00049 2.03312 R22 2.62517 -0.00113 0.00000 0.00208 0.00209 2.62726 R23 2.03083 0.00021 0.00000 0.00001 -0.00003 2.03080 R24 2.03170 0.00041 0.00000 0.00025 0.00020 2.03190 A1 1.99089 -0.00029 0.00000 -0.00290 -0.00292 1.98797 A2 2.07449 0.00023 0.00000 -0.00278 -0.00281 2.07167 A3 1.52203 -0.00041 0.00000 -0.00177 -0.00180 1.52024 A4 1.54027 -0.00102 0.00000 -0.00416 -0.00420 1.53607 A5 2.07073 0.00043 0.00000 -0.00164 -0.00170 2.06903 A6 2.14328 -0.00056 0.00000 0.00533 0.00536 2.14863 A7 1.45666 -0.00061 0.00000 -0.00176 -0.00180 1.45486 A8 1.75570 0.00058 0.00000 0.01210 0.01215 1.76785 A9 1.55396 0.00034 0.00000 0.00839 0.00841 1.56237 A10 2.18948 0.00078 0.00000 0.01707 0.01717 2.20665 A11 0.74768 0.00016 0.00000 0.00775 0.00781 0.75548 A12 2.06221 0.00037 0.00000 0.00233 0.00229 2.06451 A13 2.10982 -0.00050 0.00000 -0.00698 -0.00704 2.10278 A14 2.06567 0.00000 0.00000 0.00006 0.00004 2.06571 A15 2.08136 -0.00032 0.00000 -0.00411 -0.00416 2.07719 A16 2.07683 0.00027 0.00000 -0.00072 -0.00074 2.07609 A17 1.77180 0.00011 0.00000 0.00363 0.00365 1.77545 A18 2.21426 0.00018 0.00000 0.00467 0.00469 2.21895 A19 1.57840 0.00002 0.00000 0.00223 0.00227 1.58068 A20 1.99083 -0.00009 0.00000 -0.00216 -0.00219 1.98864 A21 1.42038 0.00032 0.00000 0.00765 0.00765 1.42803 A22 2.12823 0.00024 0.00000 0.00775 0.00775 2.13598 A23 1.52507 -0.00028 0.00000 -0.00005 -0.00005 1.52503 A24 1.48653 0.00012 0.00000 0.00310 0.00309 1.48961 A25 0.75988 0.00006 0.00000 0.00091 0.00090 0.76079 A26 1.77189 0.00011 0.00000 0.00362 0.00364 1.77554 A27 0.75989 0.00006 0.00000 0.00091 0.00090 0.76079 A28 1.48683 0.00011 0.00000 0.00302 0.00300 1.48984 A29 2.12784 0.00025 0.00000 0.00784 0.00784 2.13568 A30 1.57854 0.00002 0.00000 0.00220 0.00224 1.58078 A31 1.52527 -0.00028 0.00000 -0.00011 -0.00011 1.52516 A32 1.42002 0.00032 0.00000 0.00773 0.00773 1.42775 A33 2.21441 0.00018 0.00000 0.00464 0.00467 2.21908 A34 1.99077 -0.00009 0.00000 -0.00216 -0.00219 1.98858 A35 2.07685 0.00027 0.00000 -0.00073 -0.00075 2.07610 A36 2.08138 -0.00033 0.00000 -0.00410 -0.00415 2.07723 A37 2.06571 0.00000 0.00000 0.00003 0.00001 2.06572 A38 2.10984 -0.00050 0.00000 -0.00697 -0.00703 2.10280 A39 2.06224 0.00037 0.00000 0.00233 0.00229 2.06453 A40 1.75587 0.00058 0.00000 0.01205 0.01210 1.76797 A41 0.74765 0.00016 0.00000 0.00777 0.00783 0.75548 A42 2.18969 0.00078 0.00000 0.01703 0.01712 2.20680 A43 1.45621 -0.00061 0.00000 -0.00164 -0.00168 1.45453 A44 1.54039 -0.00102 0.00000 -0.00416 -0.00420 1.53619 A45 1.55418 0.00033 0.00000 0.00832 0.00834 1.56252 A46 2.14275 -0.00055 0.00000 0.00548 0.00551 2.14826 A47 1.52226 -0.00041 0.00000 -0.00179 -0.00181 1.52045 A48 2.07077 0.00043 0.00000 -0.00164 -0.00170 2.06906 A49 2.07450 0.00023 0.00000 -0.00279 -0.00282 2.07168 A50 1.99089 -0.00029 0.00000 -0.00293 -0.00295 1.98794 D1 0.32136 -0.00034 0.00000 0.01249 0.01250 0.33386 D2 3.13833 -0.00078 0.00000 -0.00334 -0.00332 3.13500 D3 2.87421 0.00023 0.00000 -0.00171 -0.00172 2.87249 D4 -0.59201 -0.00021 0.00000 -0.01754 -0.01754 -0.60955 D5 -1.59370 -0.00017 0.00000 0.00521 0.00520 -1.58850 D6 1.22327 -0.00061 0.00000 -0.01062 -0.01062 1.21265 D7 -1.18445 -0.00005 0.00000 0.00973 0.00978 -1.17467 D8 1.63252 -0.00049 0.00000 -0.00611 -0.00604 1.62648 D9 -1.60655 0.00030 0.00000 0.00682 0.00682 -1.59973 D10 1.21042 -0.00015 0.00000 -0.00902 -0.00900 1.20142 D11 -0.97545 -0.00065 0.00000 -0.00215 -0.00208 -0.97754 D12 0.58920 0.00050 0.00000 0.02372 0.02369 0.61290 D13 -3.11707 0.00019 0.00000 0.00961 0.00958 -3.10749 D14 -1.21466 0.00032 0.00000 0.01407 0.01404 -1.20062 D15 -1.18841 0.00020 0.00000 0.01287 0.01286 -1.17555 D16 -1.63842 0.00033 0.00000 0.01442 0.01440 -1.62402 D17 -2.87764 0.00012 0.00000 0.00827 0.00827 -2.86937 D18 -0.30073 -0.00018 0.00000 -0.00585 -0.00584 -0.30657 D19 1.60168 -0.00006 0.00000 -0.00139 -0.00138 1.60029 D20 1.62793 -0.00018 0.00000 -0.00258 -0.00256 1.62537 D21 1.17792 -0.00005 0.00000 -0.00103 -0.00102 1.17690 D22 0.95019 -0.00008 0.00000 0.00134 0.00130 0.95149 D23 1.60226 -0.00006 0.00000 -0.00155 -0.00155 1.60072 D24 -1.21437 0.00031 0.00000 0.01400 0.01398 -1.20039 D25 1.17856 -0.00005 0.00000 -0.00121 -0.00119 1.17737 D26 -1.63807 0.00032 0.00000 0.01435 0.01433 -1.62374 D27 1.62859 -0.00019 0.00000 -0.00277 -0.00275 1.62585 D28 -1.18804 0.00019 0.00000 0.01279 0.01278 -1.17526 D29 -0.30051 -0.00018 0.00000 -0.00591 -0.00591 -0.30642 D30 -3.11714 0.00019 0.00000 0.00964 0.00962 -3.10753 D31 -2.87736 0.00012 0.00000 0.00819 0.00819 -2.86917 D32 0.58919 0.00050 0.00000 0.02374 0.02372 0.61291 D33 1.22301 -0.00061 0.00000 -0.01058 -0.01058 1.21243 D34 1.21009 -0.00014 0.00000 -0.00896 -0.00895 1.20114 D35 1.63218 -0.00049 0.00000 -0.00604 -0.00598 1.62620 D36 -0.59187 -0.00022 0.00000 -0.01762 -0.01762 -0.60949 D37 3.13837 -0.00078 0.00000 -0.00333 -0.00331 3.13505 D38 -1.59425 -0.00016 0.00000 0.00536 0.00534 -1.58890 D39 -1.60717 0.00030 0.00000 0.00697 0.00698 -1.60019 D40 -1.18508 -0.00004 0.00000 0.00990 0.00995 -1.17513 D41 2.87405 0.00023 0.00000 -0.00168 -0.00169 2.87236 D42 0.32111 -0.00034 0.00000 0.01260 0.01261 0.33372 Item Value Threshold Converged? Maximum Force 0.002981 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.027934 0.001800 NO RMS Displacement 0.006539 0.001200 NO Predicted change in Energy=-1.634423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981641 -1.206259 0.251843 2 1 0 1.320635 -2.125019 -0.192118 3 1 0 0.842405 -1.262251 1.315960 4 6 0 1.403789 -0.002275 -0.300524 5 1 0 1.782400 -0.008291 -1.307571 6 6 0 0.982739 1.205019 0.237940 7 1 0 0.844163 1.281547 1.300381 8 1 0 1.298752 2.121357 -0.228097 9 6 0 -0.984123 1.203890 -0.237896 10 1 0 -1.301358 2.119838 0.228075 11 1 0 -0.845380 1.280661 -1.300301 12 6 0 -1.403869 -0.003927 0.300422 13 1 0 -1.782880 -0.010412 1.307314 14 6 0 -0.980175 -1.207402 -0.251866 15 1 0 -0.840553 -1.263227 -1.315945 16 1 0 -1.318226 -2.126571 0.191959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075238 0.000000 3 H 1.074648 1.802046 0.000000 4 C 1.390285 2.127135 2.125020 0.000000 5 H 2.123232 2.436801 3.055965 1.075884 0.000000 6 C 2.411318 3.374652 2.696154 1.387367 2.121364 7 H 2.703241 3.749569 2.543847 2.127035 3.057023 8 H 3.376970 4.246584 3.747155 2.127461 2.436099 9 C 3.148474 4.049152 3.439843 2.675982 3.204253 10 H 4.034299 5.007017 4.149427 3.478592 4.049285 11 H 3.454262 4.185492 4.019931 2.775652 2.926889 12 C 2.671820 3.487771 2.767750 2.871251 3.569029 13 H 3.191653 4.043718 2.908487 3.569323 4.421408 14 C 2.025450 2.477764 2.404763 2.671701 3.191270 15 H 2.404495 2.583874 3.123984 2.767337 2.907718 16 H 2.477892 2.666665 2.584328 3.487770 4.043462 6 7 8 9 10 6 C 0.000000 7 H 1.074170 0.000000 8 H 1.075513 1.802270 0.000000 9 C 2.023603 2.390598 2.460357 0.000000 10 H 2.460506 2.540833 2.639823 1.075514 0.000000 11 H 2.390382 3.101307 2.540411 1.074173 1.802240 12 C 2.676070 2.775969 3.478551 1.387369 2.127468 13 H 3.204603 2.927552 4.049491 2.121371 2.436100 14 C 3.148447 3.454352 4.034192 2.411335 3.376986 15 H 3.439650 4.019864 4.149150 2.696195 3.747195 16 H 4.049204 4.185666 5.006986 3.374666 4.246597 11 12 13 14 15 11 H 0.000000 12 C 2.127062 0.000000 13 H 3.057030 1.075882 0.000000 14 C 2.703302 1.390285 2.123243 0.000000 15 H 2.543941 2.125042 3.055979 1.074650 0.000000 16 H 3.749621 2.127139 2.436811 1.075236 1.802029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977811 1.205421 -0.264416 2 1 0 1.322060 2.124334 0.175162 3 1 0 0.824937 1.261341 -1.326664 4 6 0 1.407522 0.001628 0.282507 5 1 0 1.798993 0.007820 1.284624 6 6 0 0.980139 -1.205856 -0.250514 7 1 0 0.828003 -1.282457 -1.311094 8 1 0 1.302492 -2.122050 0.211444 9 6 0 -0.980470 -1.205579 0.250466 10 1 0 -1.303246 -2.121671 -0.211400 11 1 0 -0.828102 -1.282278 1.311008 12 6 0 -1.407601 0.002048 -0.282441 13 1 0 -1.799476 0.008357 -1.284397 14 6 0 -0.977396 1.205714 0.264371 15 1 0 -0.824186 1.261613 1.326574 16 1 0 -1.321503 2.124731 -0.175095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927623 4.0314417 2.4742537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7781910042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619194876 A.U. after 11 cycles Convg = 0.3164D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301827 0.001080226 -0.000614178 2 1 -0.001316517 -0.000945818 -0.000493460 3 1 -0.000436385 -0.000465496 -0.000381377 4 6 0.001617515 -0.000218828 0.001003501 5 1 -0.000118020 0.000009880 0.000093951 6 6 0.000411043 0.000144145 -0.000184172 7 1 0.000247183 -0.000049734 -0.000069244 8 1 -0.000160411 0.000448026 -0.000008346 9 6 -0.000407996 0.000144367 0.000174202 10 1 0.000164545 0.000447534 0.000014650 11 1 -0.000257513 -0.000054609 0.000070409 12 6 -0.001616976 -0.000218896 -0.001001105 13 1 0.000125445 0.000009056 -0.000090569 14 6 0.000308166 0.001078111 0.000604632 15 1 0.000421492 -0.000462442 0.000382578 16 1 0.001320257 -0.000945521 0.000498527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617515 RMS 0.000621261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000812227 RMS 0.000270267 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03449 0.01019 0.02318 0.02336 0.03321 Eigenvalues --- 0.03839 0.04368 0.05186 0.05277 0.05400 Eigenvalues --- 0.05615 0.06222 0.06285 0.06625 0.06663 Eigenvalues --- 0.10218 0.11215 0.11349 0.12583 0.14153 Eigenvalues --- 0.14606 0.14645 0.14724 0.14996 0.15153 Eigenvalues --- 0.15268 0.15320 0.18132 0.28567 0.28928 Eigenvalues --- 0.30622 0.31167 0.31710 0.32033 0.32621 Eigenvalues --- 0.33613 0.36493 0.36494 0.40364 0.42918 Eigenvalues --- 0.50294 0.51451 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R17 R6 1 -0.36669 0.35040 -0.25417 -0.25389 0.21077 R7 R16 R15 R5 R8 1 0.21070 -0.16125 -0.16103 0.13579 0.13562 RFO step: Lambda0=2.111827923D-06 Lambda=-1.62560304D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00514419 RMS(Int)= 0.00003117 Iteration 2 RMS(Cart)= 0.00003055 RMS(Int)= 0.00001652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03191 0.00064 0.00000 0.00145 0.00146 2.03336 R2 2.03079 -0.00008 0.00000 -0.00133 -0.00135 2.02944 R3 2.62726 0.00027 0.00000 0.00044 0.00044 2.62770 R4 3.82755 0.00006 0.00000 -0.01814 -0.01812 3.80942 R5 4.54384 -0.00037 0.00000 -0.02445 -0.02444 4.51940 R6 4.68254 -0.00039 0.00000 -0.03034 -0.03036 4.65218 R7 4.68230 -0.00039 0.00000 -0.03030 -0.03032 4.65198 R8 4.54434 -0.00038 0.00000 -0.02469 -0.02467 4.51968 R9 2.03313 -0.00013 0.00000 -0.00052 -0.00052 2.03261 R10 2.62174 0.00051 0.00000 0.00412 0.00412 2.62586 R11 2.02989 -0.00015 0.00000 -0.00021 -0.00021 2.02968 R12 2.03243 0.00018 0.00000 0.00081 0.00081 2.03324 R13 3.82406 0.00045 0.00000 -0.01718 -0.01719 3.80686 R14 4.64968 0.00022 0.00000 -0.01472 -0.01472 4.63496 R15 4.51717 0.00023 0.00000 -0.00474 -0.00474 4.51243 R16 4.51757 0.00022 0.00000 -0.00490 -0.00490 4.51268 R17 4.64940 0.00022 0.00000 -0.01458 -0.01459 4.63481 R18 2.03243 0.00018 0.00000 0.00081 0.00081 2.03324 R19 2.02989 -0.00015 0.00000 -0.00021 -0.00021 2.02968 R20 2.62175 0.00051 0.00000 0.00411 0.00412 2.62586 R21 2.03312 -0.00013 0.00000 -0.00052 -0.00052 2.03260 R22 2.62726 0.00027 0.00000 0.00044 0.00044 2.62770 R23 2.03080 -0.00008 0.00000 -0.00133 -0.00135 2.02945 R24 2.03190 0.00064 0.00000 0.00146 0.00146 2.03336 A1 1.98797 -0.00036 0.00000 -0.00159 -0.00161 1.98636 A2 2.07167 0.00047 0.00000 0.00505 0.00506 2.07673 A3 1.52024 -0.00048 0.00000 -0.01017 -0.01017 1.51006 A4 1.53607 -0.00081 0.00000 -0.01232 -0.01231 1.52376 A5 2.06903 0.00018 0.00000 -0.00023 -0.00025 2.06878 A6 2.14863 -0.00022 0.00000 -0.00227 -0.00227 2.14636 A7 1.45486 -0.00033 0.00000 -0.00681 -0.00682 1.44804 A8 1.76785 0.00019 0.00000 0.00730 0.00730 1.77516 A9 1.56237 0.00031 0.00000 0.00774 0.00773 1.57010 A10 2.20665 0.00043 0.00000 0.01155 0.01157 2.21822 A11 0.75548 0.00008 0.00000 0.00437 0.00439 0.75988 A12 2.06451 -0.00002 0.00000 -0.00081 -0.00083 2.06367 A13 2.10278 0.00004 0.00000 -0.00127 -0.00134 2.10144 A14 2.06571 -0.00009 0.00000 -0.00247 -0.00249 2.06322 A15 2.07719 -0.00012 0.00000 -0.00481 -0.00484 2.07235 A16 2.07609 0.00029 0.00000 0.00052 0.00050 2.07659 A17 1.77545 0.00004 0.00000 0.00563 0.00563 1.78108 A18 2.21895 0.00008 0.00000 0.00732 0.00733 2.22628 A19 1.58068 0.00003 0.00000 0.00511 0.00513 1.58581 A20 1.98864 -0.00007 0.00000 -0.00252 -0.00255 1.98609 A21 1.42803 0.00004 0.00000 0.00576 0.00576 1.43379 A22 2.13598 -0.00010 0.00000 0.00643 0.00644 2.14241 A23 1.52503 -0.00035 0.00000 -0.00190 -0.00190 1.52313 A24 1.48961 -0.00001 0.00000 0.00111 0.00110 1.49072 A25 0.76079 -0.00005 0.00000 0.00125 0.00124 0.76202 A26 1.77554 0.00004 0.00000 0.00561 0.00561 1.78114 A27 0.76079 -0.00005 0.00000 0.00124 0.00123 0.76203 A28 1.48984 -0.00001 0.00000 0.00102 0.00101 1.49084 A29 2.13568 -0.00010 0.00000 0.00655 0.00655 2.14223 A30 1.58078 0.00003 0.00000 0.00508 0.00510 1.58588 A31 1.52516 -0.00035 0.00000 -0.00196 -0.00196 1.52320 A32 1.42775 0.00005 0.00000 0.00586 0.00586 1.43361 A33 2.21908 0.00008 0.00000 0.00728 0.00729 2.22637 A34 1.98858 -0.00006 0.00000 -0.00250 -0.00253 1.98605 A35 2.07610 0.00029 0.00000 0.00051 0.00049 2.07659 A36 2.07723 -0.00013 0.00000 -0.00481 -0.00485 2.07238 A37 2.06572 -0.00010 0.00000 -0.00248 -0.00250 2.06322 A38 2.10280 0.00004 0.00000 -0.00127 -0.00135 2.10146 A39 2.06453 -0.00002 0.00000 -0.00083 -0.00085 2.06368 A40 1.76797 0.00019 0.00000 0.00725 0.00725 1.77522 A41 0.75548 0.00008 0.00000 0.00439 0.00441 0.75988 A42 2.20680 0.00043 0.00000 0.01150 0.01151 2.21832 A43 1.45453 -0.00033 0.00000 -0.00667 -0.00668 1.44785 A44 1.53619 -0.00081 0.00000 -0.01234 -0.01233 1.52386 A45 1.56252 0.00031 0.00000 0.00767 0.00766 1.57018 A46 2.14826 -0.00022 0.00000 -0.00210 -0.00210 2.14615 A47 1.52045 -0.00049 0.00000 -0.01022 -0.01023 1.51022 A48 2.06906 0.00018 0.00000 -0.00024 -0.00026 2.06880 A49 2.07168 0.00047 0.00000 0.00504 0.00506 2.07674 A50 1.98794 -0.00036 0.00000 -0.00161 -0.00163 1.98631 D1 0.33386 -0.00031 0.00000 -0.00174 -0.00172 0.33213 D2 3.13500 -0.00057 0.00000 -0.01714 -0.01712 3.11788 D3 2.87249 0.00007 0.00000 0.00338 0.00338 2.87587 D4 -0.60955 -0.00019 0.00000 -0.01202 -0.01201 -0.62156 D5 -1.58850 -0.00001 0.00000 0.00237 0.00238 -1.58612 D6 1.21265 -0.00027 0.00000 -0.01302 -0.01302 1.19963 D7 -1.17467 0.00009 0.00000 0.00582 0.00584 -1.16883 D8 1.62648 -0.00017 0.00000 -0.00958 -0.00956 1.61692 D9 -1.59973 0.00008 0.00000 0.00187 0.00184 -1.59789 D10 1.20142 -0.00018 0.00000 -0.01353 -0.01355 1.18786 D11 -0.97754 0.00020 0.00000 0.00540 0.00541 -0.97213 D12 0.61290 0.00013 0.00000 0.02023 0.02021 0.63311 D13 -3.10749 0.00029 0.00000 0.00675 0.00674 -3.10075 D14 -1.20062 0.00022 0.00000 0.01100 0.01100 -1.18962 D15 -1.17555 0.00012 0.00000 0.01079 0.01080 -1.16475 D16 -1.62402 0.00028 0.00000 0.01084 0.01083 -1.61319 D17 -2.86937 -0.00012 0.00000 0.00514 0.00513 -2.86424 D18 -0.30657 0.00004 0.00000 -0.00834 -0.00834 -0.31491 D19 1.60029 -0.00003 0.00000 -0.00409 -0.00408 1.59622 D20 1.62537 -0.00013 0.00000 -0.00430 -0.00428 1.62109 D21 1.17690 0.00004 0.00000 -0.00425 -0.00425 1.17265 D22 0.95149 -0.00007 0.00000 -0.00182 -0.00183 0.94966 D23 1.60072 -0.00003 0.00000 -0.00429 -0.00428 1.59643 D24 -1.20039 0.00021 0.00000 0.01092 0.01091 -1.18948 D25 1.17737 0.00003 0.00000 -0.00447 -0.00447 1.17290 D26 -1.62374 0.00028 0.00000 0.01074 0.01073 -1.61301 D27 1.62585 -0.00013 0.00000 -0.00452 -0.00451 1.62134 D28 -1.17526 0.00011 0.00000 0.01069 0.01069 -1.16457 D29 -0.30642 0.00004 0.00000 -0.00843 -0.00842 -0.31484 D30 -3.10753 0.00029 0.00000 0.00678 0.00677 -3.10075 D31 -2.86917 -0.00012 0.00000 0.00503 0.00502 -2.86415 D32 0.61291 0.00013 0.00000 0.02024 0.02022 0.63313 D33 1.21243 -0.00027 0.00000 -0.01296 -0.01295 1.19948 D34 1.20114 -0.00018 0.00000 -0.01344 -0.01347 1.18768 D35 1.62620 -0.00016 0.00000 -0.00948 -0.00946 1.61674 D36 -0.60949 -0.00019 0.00000 -0.01208 -0.01207 -0.62156 D37 3.13505 -0.00057 0.00000 -0.01714 -0.01712 3.11793 D38 -1.58890 -0.00001 0.00000 0.00256 0.00256 -1.58634 D39 -1.60019 0.00008 0.00000 0.00207 0.00205 -1.59814 D40 -1.17513 0.00010 0.00000 0.00603 0.00605 -1.16908 D41 2.87236 0.00007 0.00000 0.00343 0.00344 2.87580 D42 0.33372 -0.00031 0.00000 -0.00163 -0.00161 0.33211 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.027178 0.001800 NO RMS Displacement 0.005141 0.001200 NO Predicted change in Energy=-8.106426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977542 -1.206162 0.248471 2 1 0 1.306270 -2.128359 -0.197941 3 1 0 0.835974 -1.265297 1.311392 4 6 0 1.407130 -0.002027 -0.298391 5 1 0 1.784601 -0.006399 -1.305580 6 6 0 0.978234 1.206300 0.237177 7 1 0 0.845935 1.281944 1.300369 8 1 0 1.294415 2.123876 -0.227302 9 6 0 -0.979632 1.205158 -0.237157 10 1 0 -1.296975 2.122344 0.227300 11 1 0 -0.847263 1.281032 -1.300327 12 6 0 -1.407182 -0.003696 0.298302 13 1 0 -1.784867 -0.008538 1.305407 14 6 0 -0.976094 -1.207312 -0.248519 15 1 0 -0.834282 -1.266280 -1.311419 16 1 0 -1.303844 -2.129907 0.197792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 H 1.073936 1.801149 0.000000 4 C 1.390519 2.131091 2.124493 0.000000 5 H 2.122698 2.440979 3.055038 1.075608 0.000000 6 C 2.412489 3.378888 2.698698 1.389547 2.121548 7 H 2.704530 3.753266 2.547285 2.125925 3.054815 8 H 3.378745 4.252352 3.750232 2.130076 2.437424 9 C 3.143379 4.042180 3.434760 2.675384 3.201622 10 H 4.031479 5.002618 4.147389 3.478719 4.046897 11 H 3.451786 4.180539 4.017232 2.780721 2.929883 12 C 2.671201 3.481849 2.765816 2.876872 3.572103 13 H 3.190975 4.038419 2.906594 3.572262 4.422483 14 C 2.015861 2.461721 2.391709 2.671133 3.190768 15 H 2.391564 2.562221 3.109484 2.765590 2.906180 16 H 2.461828 2.639943 2.562513 3.481874 4.038304 6 7 8 9 10 6 C 0.000000 7 H 1.074059 0.000000 8 H 1.075944 1.801045 0.000000 9 C 2.014506 2.388007 2.452638 0.000000 10 H 2.452715 2.539648 2.630964 1.075944 0.000000 11 H 2.387874 3.103311 2.539400 1.074062 1.801024 12 C 2.675450 2.780925 3.478713 1.389547 2.130077 13 H 3.201824 2.930271 4.047020 2.121548 2.437419 14 C 3.143377 3.451846 4.031435 2.412499 3.378753 15 H 3.434678 4.017214 4.147266 2.698735 3.750268 16 H 4.042241 4.180664 5.002632 3.378898 4.252359 11 12 13 14 15 11 H 0.000000 12 C 2.125946 0.000000 13 H 3.054823 1.075608 0.000000 14 C 2.704580 1.390518 2.122701 0.000000 15 H 2.547369 2.124507 3.055046 1.073939 0.000000 16 H 3.753310 2.131093 2.440984 1.076009 1.801127 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973170 1.205827 -0.262458 2 1 0 1.307700 2.128227 0.179200 3 1 0 0.816377 1.264863 -1.323245 4 6 0 1.411254 0.001957 0.278211 5 1 0 1.803090 0.006569 1.279897 6 6 0 0.975462 -1.206634 -0.251159 7 1 0 0.828013 -1.282372 -1.312350 8 1 0 1.298802 -2.124014 0.208756 9 6 0 -0.975420 -1.206652 0.251131 10 1 0 -1.298827 -2.124033 -0.208733 11 1 0 -0.827812 -1.282431 1.312299 12 6 0 -1.411305 0.001939 -0.278165 13 1 0 -1.803361 0.006541 -1.279765 14 6 0 -0.973158 1.205820 0.262426 15 1 0 -0.816192 1.264888 1.323188 16 1 0 -1.307808 2.128213 -0.179157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916765 4.0439753 2.4759830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8671461059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619286161 A.U. after 11 cycles Convg = 0.1693D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000741838 0.001019457 -0.000118052 2 1 -0.000632693 -0.000068611 -0.000319572 3 1 -0.000151537 -0.000448896 0.000276912 4 6 -0.000068334 -0.000241705 0.000142166 5 1 0.000119867 -0.000087292 -0.000136342 6 6 0.000659697 -0.000361675 0.000151850 7 1 -0.000182819 0.000134222 0.000167008 8 1 0.000020658 0.000053952 -0.000032310 9 6 -0.000657408 -0.000358227 -0.000158929 10 1 -0.000018558 0.000053639 0.000036136 11 1 0.000175673 0.000130702 -0.000165946 12 6 0.000071849 -0.000240019 -0.000137673 13 1 -0.000116903 -0.000087851 0.000137507 14 6 -0.000743240 0.001014913 0.000108732 15 1 0.000144483 -0.000445510 -0.000275880 16 1 0.000637427 -0.000067099 0.000324394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019457 RMS 0.000365208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000484136 RMS 0.000146037 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03461 0.01091 0.02321 0.02340 0.03312 Eigenvalues --- 0.03859 0.04280 0.05158 0.05261 0.05372 Eigenvalues --- 0.05610 0.05908 0.06280 0.06587 0.06627 Eigenvalues --- 0.10174 0.11124 0.11271 0.12517 0.14120 Eigenvalues --- 0.14493 0.14577 0.14700 0.14941 0.15118 Eigenvalues --- 0.15275 0.15287 0.18106 0.28569 0.28859 Eigenvalues --- 0.30603 0.31157 0.31683 0.32081 0.32637 Eigenvalues --- 0.33600 0.36493 0.36496 0.40407 0.42918 Eigenvalues --- 0.50312 0.51445 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R17 R6 1 -0.37567 0.34224 -0.25927 -0.25901 0.20825 R7 R16 R15 R5 R8 1 0.20817 -0.16589 -0.16571 0.13301 0.13287 RFO step: Lambda0=8.743691594D-08 Lambda=-2.65671405D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204657 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00003 0.00000 -0.00033 -0.00032 2.03304 R2 2.02944 0.00026 0.00000 0.00049 0.00049 2.02994 R3 2.62770 -0.00048 0.00000 -0.00140 -0.00140 2.62630 R4 3.80942 0.00017 0.00000 0.00004 0.00004 3.80947 R5 4.51940 0.00006 0.00000 -0.00094 -0.00094 4.51846 R6 4.65218 -0.00018 0.00000 -0.00850 -0.00850 4.64368 R7 4.65198 -0.00017 0.00000 -0.00844 -0.00845 4.64353 R8 4.51968 0.00005 0.00000 -0.00103 -0.00102 4.51865 R9 2.03261 0.00017 0.00000 0.00052 0.00052 2.03312 R10 2.62586 -0.00009 0.00000 0.00021 0.00021 2.62607 R11 2.02968 0.00014 0.00000 0.00054 0.00054 2.03022 R12 2.03324 -0.00003 0.00000 0.00004 0.00004 2.03328 R13 3.80686 0.00026 0.00000 -0.00042 -0.00042 3.80645 R14 4.63496 0.00014 0.00000 -0.00106 -0.00106 4.63390 R15 4.51243 0.00010 0.00000 -0.00016 -0.00016 4.51227 R16 4.51268 0.00010 0.00000 -0.00023 -0.00023 4.51245 R17 4.63481 0.00014 0.00000 -0.00102 -0.00102 4.63380 R18 2.03324 -0.00003 0.00000 0.00004 0.00004 2.03328 R19 2.02968 0.00014 0.00000 0.00054 0.00054 2.03022 R20 2.62586 -0.00009 0.00000 0.00021 0.00021 2.62607 R21 2.03260 0.00017 0.00000 0.00052 0.00052 2.03312 R22 2.62770 -0.00048 0.00000 -0.00140 -0.00140 2.62630 R23 2.02945 0.00026 0.00000 0.00049 0.00049 2.02994 R24 2.03336 0.00003 0.00000 -0.00033 -0.00032 2.03304 A1 1.98636 -0.00018 0.00000 -0.00034 -0.00034 1.98601 A2 2.07673 -0.00002 0.00000 0.00043 0.00043 2.07716 A3 1.51006 -0.00036 0.00000 -0.00672 -0.00672 1.50334 A4 1.52376 -0.00020 0.00000 -0.00421 -0.00420 1.51956 A5 2.06878 0.00034 0.00000 0.00221 0.00221 2.07099 A6 2.14636 -0.00011 0.00000 -0.00091 -0.00093 2.14543 A7 1.44804 -0.00028 0.00000 -0.00325 -0.00325 1.44479 A8 1.77516 0.00009 0.00000 0.00169 0.00169 1.77684 A9 1.57010 0.00016 0.00000 0.00311 0.00311 1.57321 A10 2.21822 0.00014 0.00000 0.00292 0.00292 2.22114 A11 0.75988 0.00002 0.00000 0.00083 0.00083 0.76070 A12 2.06367 0.00002 0.00000 -0.00035 -0.00035 2.06333 A13 2.10144 -0.00012 0.00000 -0.00081 -0.00081 2.10062 A14 2.06322 0.00008 0.00000 0.00030 0.00030 2.06352 A15 2.07235 0.00017 0.00000 0.00091 0.00091 2.07326 A16 2.07659 -0.00003 0.00000 -0.00050 -0.00050 2.07608 A17 1.78108 0.00000 0.00000 0.00074 0.00074 1.78182 A18 2.22628 -0.00002 0.00000 0.00092 0.00092 2.22720 A19 1.58581 -0.00001 0.00000 0.00041 0.00041 1.58622 A20 1.98609 -0.00004 0.00000 -0.00056 -0.00056 1.98553 A21 1.43379 -0.00013 0.00000 -0.00016 -0.00016 1.43363 A22 2.14241 -0.00010 0.00000 0.00001 0.00001 2.14243 A23 1.52313 -0.00004 0.00000 -0.00073 -0.00073 1.52240 A24 1.49072 -0.00009 0.00000 -0.00044 -0.00044 1.49028 A25 0.76202 -0.00001 0.00000 0.00008 0.00008 0.76211 A26 1.78114 0.00000 0.00000 0.00072 0.00072 1.78186 A27 0.76203 -0.00001 0.00000 0.00008 0.00008 0.76211 A28 1.49084 -0.00009 0.00000 -0.00048 -0.00048 1.49036 A29 2.14223 -0.00010 0.00000 0.00007 0.00007 2.14230 A30 1.58588 -0.00001 0.00000 0.00039 0.00039 1.58628 A31 1.52320 -0.00004 0.00000 -0.00075 -0.00075 1.52245 A32 1.43361 -0.00013 0.00000 -0.00011 -0.00011 1.43351 A33 2.22637 -0.00002 0.00000 0.00090 0.00090 2.22727 A34 1.98605 -0.00004 0.00000 -0.00055 -0.00055 1.98551 A35 2.07659 -0.00003 0.00000 -0.00050 -0.00050 2.07609 A36 2.07238 0.00016 0.00000 0.00089 0.00089 2.07328 A37 2.06322 0.00008 0.00000 0.00030 0.00030 2.06353 A38 2.10146 -0.00011 0.00000 -0.00082 -0.00082 2.10063 A39 2.06368 0.00002 0.00000 -0.00035 -0.00035 2.06333 A40 1.77522 0.00009 0.00000 0.00167 0.00167 1.77689 A41 0.75988 0.00002 0.00000 0.00083 0.00083 0.76071 A42 2.21832 0.00013 0.00000 0.00290 0.00289 2.22121 A43 1.44785 -0.00028 0.00000 -0.00319 -0.00319 1.44466 A44 1.52386 -0.00020 0.00000 -0.00423 -0.00423 1.51963 A45 1.57018 0.00016 0.00000 0.00309 0.00309 1.57327 A46 2.14615 -0.00011 0.00000 -0.00085 -0.00086 2.14529 A47 1.51022 -0.00036 0.00000 -0.00677 -0.00677 1.50345 A48 2.06880 0.00034 0.00000 0.00221 0.00220 2.07100 A49 2.07674 -0.00002 0.00000 0.00043 0.00043 2.07717 A50 1.98631 -0.00018 0.00000 -0.00033 -0.00033 1.98598 D1 0.33213 -0.00026 0.00000 -0.00514 -0.00514 0.32699 D2 3.11788 -0.00027 0.00000 -0.00774 -0.00774 3.11014 D3 2.87587 -0.00005 0.00000 -0.00115 -0.00115 2.87472 D4 -0.62156 -0.00007 0.00000 -0.00375 -0.00375 -0.62531 D5 -1.58612 -0.00005 0.00000 -0.00027 -0.00026 -1.58639 D6 1.19963 -0.00007 0.00000 -0.00287 -0.00286 1.19676 D7 -1.16883 0.00006 0.00000 0.00084 0.00084 -1.16799 D8 1.61692 0.00005 0.00000 -0.00176 -0.00176 1.61516 D9 -1.59789 -0.00005 0.00000 -0.00170 -0.00171 -1.59959 D10 1.18786 -0.00007 0.00000 -0.00430 -0.00431 1.18356 D11 -0.97213 -0.00007 0.00000 0.00173 0.00173 -0.97040 D12 0.63311 -0.00009 0.00000 0.00179 0.00179 0.63490 D13 -3.10075 0.00007 0.00000 0.00132 0.00132 -3.09943 D14 -1.18962 0.00000 0.00000 0.00111 0.00111 -1.18851 D15 -1.16475 -0.00004 0.00000 0.00050 0.00050 -1.16425 D16 -1.61319 -0.00003 0.00000 0.00106 0.00106 -1.61213 D17 -2.86424 -0.00012 0.00000 -0.00094 -0.00094 -2.86518 D18 -0.31491 0.00004 0.00000 -0.00141 -0.00141 -0.31632 D19 1.59622 -0.00003 0.00000 -0.00162 -0.00162 1.59459 D20 1.62109 -0.00007 0.00000 -0.00223 -0.00223 1.61886 D21 1.17265 -0.00006 0.00000 -0.00167 -0.00167 1.17098 D22 0.94966 0.00011 0.00000 0.00161 0.00161 0.95127 D23 1.59643 -0.00003 0.00000 -0.00170 -0.00170 1.59473 D24 -1.18948 0.00000 0.00000 0.00106 0.00106 -1.18841 D25 1.17290 -0.00006 0.00000 -0.00176 -0.00176 1.17114 D26 -1.61301 -0.00003 0.00000 0.00101 0.00101 -1.61200 D27 1.62134 -0.00007 0.00000 -0.00232 -0.00232 1.61902 D28 -1.16457 -0.00004 0.00000 0.00045 0.00045 -1.16412 D29 -0.31484 0.00004 0.00000 -0.00145 -0.00145 -0.31629 D30 -3.10075 0.00007 0.00000 0.00132 0.00132 -3.09943 D31 -2.86415 -0.00012 0.00000 -0.00099 -0.00099 -2.86514 D32 0.63313 -0.00009 0.00000 0.00178 0.00178 0.63491 D33 1.19948 -0.00007 0.00000 -0.00282 -0.00282 1.19666 D34 1.18768 -0.00007 0.00000 -0.00425 -0.00425 1.18343 D35 1.61674 0.00005 0.00000 -0.00171 -0.00171 1.61503 D36 -0.62156 -0.00007 0.00000 -0.00375 -0.00375 -0.62532 D37 3.11793 -0.00027 0.00000 -0.00775 -0.00775 3.11018 D38 -1.58634 -0.00005 0.00000 -0.00018 -0.00018 -1.58652 D39 -1.59814 -0.00005 0.00000 -0.00161 -0.00161 -1.59976 D40 -1.16908 0.00007 0.00000 0.00093 0.00093 -1.16815 D41 2.87580 -0.00005 0.00000 -0.00112 -0.00112 2.87469 D42 0.33211 -0.00026 0.00000 -0.00511 -0.00511 0.32700 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.009351 0.001800 NO RMS Displacement 0.002045 0.001200 NO Predicted change in Energy=-1.325961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977795 -1.205304 0.247493 2 1 0 1.301340 -2.127400 -0.202490 3 1 0 0.836471 -1.268075 1.310500 4 6 0 1.408521 -0.001680 -0.297709 5 1 0 1.786040 -0.005707 -1.305173 6 6 0 0.977893 1.206057 0.238091 7 1 0 0.844442 1.282070 1.301401 8 1 0 1.294042 2.123914 -0.225904 9 6 0 -0.979300 1.204913 -0.238081 10 1 0 -1.296587 2.122383 0.225903 11 1 0 -0.845826 1.281138 -1.301374 12 6 0 -1.408561 -0.003348 0.297633 13 1 0 -1.786215 -0.007849 1.305044 14 6 0 -0.976358 -1.206451 -0.247555 15 1 0 -0.834841 -1.269043 -1.310549 16 1 0 -1.298895 -2.128941 0.202345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 H 1.074196 1.801022 0.000000 4 C 1.389778 2.130550 2.125402 0.000000 5 H 2.122043 2.439760 3.055651 1.075881 0.000000 6 C 2.411379 3.377968 2.700257 1.389658 2.122060 7 H 2.704724 3.754321 2.550173 2.126817 3.056011 8 H 3.377545 4.251385 3.751733 2.129885 2.437657 9 C 3.142475 4.038180 3.436684 2.676026 3.201779 10 H 4.030729 4.999340 4.149878 3.478998 4.046671 11 H 3.450648 4.175643 4.018767 2.781195 2.929624 12 C 2.672434 3.479264 2.768682 2.879303 3.574138 13 H 3.192501 4.037096 2.909755 3.574240 4.424279 14 C 2.015883 2.457251 2.391167 2.672384 3.192363 15 H 2.391068 2.554964 3.108566 2.768524 2.909478 16 H 2.457328 2.631561 2.555169 3.479282 4.037024 6 7 8 9 10 6 C 0.000000 7 H 1.074344 0.000000 8 H 1.075966 1.800972 0.000000 9 C 2.014285 2.387884 2.452100 0.000000 10 H 2.452155 2.539061 2.629732 1.075966 0.000000 11 H 2.387790 3.103457 2.538886 1.074345 1.800959 12 C 2.676073 2.781344 3.478994 1.389658 2.129887 13 H 3.201913 2.929891 4.046751 2.122060 2.437656 14 C 3.142474 3.450697 4.030697 2.411384 3.377550 15 H 3.436627 4.018762 4.149790 2.700280 3.751754 16 H 4.038225 4.175742 4.999350 3.377973 4.251390 11 12 13 14 15 11 H 0.000000 12 C 2.126828 0.000000 13 H 3.056016 1.075881 0.000000 14 C 2.704749 1.389778 2.122046 0.000000 15 H 2.550220 2.125414 3.055658 1.074198 0.000000 16 H 3.754342 2.130552 2.439766 1.075839 1.801005 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973416 1.205177 -0.261572 2 1 0 1.302856 2.127473 0.183701 3 1 0 0.816770 1.267847 -1.322436 4 6 0 1.412661 0.001818 0.277383 5 1 0 1.804638 0.006085 1.279309 6 6 0 0.975084 -1.206183 -0.252155 7 1 0 0.826388 -1.282292 -1.313433 8 1 0 1.298424 -2.123845 0.207248 9 6 0 -0.975054 -1.206195 0.252136 10 1 0 -1.298440 -2.123861 -0.207226 11 1 0 -0.826244 -1.282324 1.313399 12 6 0 -1.412698 0.001802 -0.277353 13 1 0 -1.804815 0.006062 -1.279224 14 6 0 -0.973409 1.205170 0.261550 15 1 0 -0.816645 1.267863 1.322396 16 1 0 -1.302937 2.127462 -0.183668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5944589 4.0420598 2.4758411 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8754918424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619304798 A.U. after 10 cycles Convg = 0.3725D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724142 0.000378627 0.000167997 2 1 -0.000275017 -0.000146577 -0.000243084 3 1 -0.000125351 -0.000259792 0.000069751 4 6 -0.000402010 -0.000137856 -0.000104794 5 1 0.000049231 -0.000008593 0.000055830 6 6 0.000447117 0.000087361 0.000283388 7 1 -0.000087379 0.000009323 -0.000022784 8 1 0.000048056 0.000077111 0.000001477 9 6 -0.000445928 0.000089698 -0.000288499 10 1 -0.000046463 0.000077086 0.000001182 11 1 0.000082174 0.000007386 0.000023365 12 6 0.000406106 -0.000137617 0.000107862 13 1 -0.000047930 -0.000008962 -0.000055331 14 6 -0.000725930 0.000375644 -0.000174255 15 1 0.000120334 -0.000257106 -0.000068852 16 1 0.000278846 -0.000145734 0.000246746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725930 RMS 0.000245458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243923 RMS 0.000082652 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03458 0.01386 0.02318 0.02322 0.02964 Eigenvalues --- 0.03312 0.04210 0.04925 0.05162 0.05256 Eigenvalues --- 0.05369 0.05606 0.06270 0.06536 0.06621 Eigenvalues --- 0.10159 0.11113 0.11264 0.12583 0.14029 Eigenvalues --- 0.14291 0.14489 0.14562 0.14957 0.15111 Eigenvalues --- 0.15282 0.15310 0.18096 0.28575 0.28860 Eigenvalues --- 0.30580 0.31164 0.31652 0.32104 0.32649 Eigenvalues --- 0.33637 0.36493 0.36502 0.40415 0.42869 Eigenvalues --- 0.50317 0.51430 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R17 R7 1 -0.38539 0.33028 -0.26571 -0.26539 0.19255 R6 R16 R15 D37 D2 1 0.19255 -0.16881 -0.16855 -0.13390 -0.13390 RFO step: Lambda0=2.856911374D-08 Lambda=-1.93792595D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00297292 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00013 0.00000 0.00023 0.00024 2.03328 R2 2.02994 0.00005 0.00000 0.00006 0.00006 2.03000 R3 2.62630 -0.00005 0.00000 -0.00017 -0.00017 2.62613 R4 3.80947 0.00011 0.00000 0.00185 0.00185 3.81132 R5 4.51846 0.00005 0.00000 0.00072 0.00072 4.51918 R6 4.64368 -0.00003 0.00000 -0.00783 -0.00784 4.63584 R7 4.64353 -0.00003 0.00000 -0.00774 -0.00775 4.63578 R8 4.51865 0.00005 0.00000 0.00061 0.00061 4.51926 R9 2.03312 -0.00003 0.00000 -0.00014 -0.00014 2.03298 R10 2.62607 0.00013 0.00000 0.00027 0.00027 2.62634 R11 2.03022 -0.00006 0.00000 -0.00017 -0.00017 2.03004 R12 2.03328 0.00005 0.00000 0.00030 0.00030 2.03358 R13 3.80645 0.00010 0.00000 0.00292 0.00292 3.80937 R14 4.63390 0.00008 0.00000 0.00154 0.00154 4.63544 R15 4.51227 0.00006 0.00000 0.00158 0.00158 4.51385 R16 4.51245 0.00006 0.00000 0.00148 0.00149 4.51393 R17 4.63380 0.00008 0.00000 0.00159 0.00159 4.63539 R18 2.03328 0.00005 0.00000 0.00030 0.00030 2.03358 R19 2.03022 -0.00006 0.00000 -0.00017 -0.00017 2.03005 R20 2.62607 0.00013 0.00000 0.00027 0.00027 2.62634 R21 2.03312 -0.00003 0.00000 -0.00014 -0.00014 2.03298 R22 2.62630 -0.00005 0.00000 -0.00017 -0.00017 2.62613 R23 2.02994 0.00004 0.00000 0.00006 0.00006 2.03000 R24 2.03304 0.00013 0.00000 0.00023 0.00024 2.03328 A1 1.98601 -0.00012 0.00000 -0.00010 -0.00011 1.98590 A2 2.07716 0.00004 0.00000 0.00114 0.00114 2.07831 A3 1.50334 -0.00024 0.00000 -0.00841 -0.00841 1.49493 A4 1.51956 -0.00009 0.00000 -0.00379 -0.00378 1.51578 A5 2.07099 0.00018 0.00000 0.00211 0.00210 2.07309 A6 2.14543 -0.00007 0.00000 -0.00127 -0.00129 2.14414 A7 1.44479 -0.00018 0.00000 -0.00432 -0.00431 1.44048 A8 1.77684 -0.00003 0.00000 0.00078 0.00077 1.77761 A9 1.57321 0.00009 0.00000 0.00372 0.00372 1.57693 A10 2.22114 0.00002 0.00000 0.00209 0.00208 2.22322 A11 0.76070 0.00000 0.00000 0.00072 0.00072 0.76142 A12 2.06333 -0.00003 0.00000 -0.00106 -0.00106 2.06227 A13 2.10062 0.00013 0.00000 0.00202 0.00202 2.10264 A14 2.06352 -0.00008 0.00000 -0.00115 -0.00114 2.06238 A15 2.07326 0.00003 0.00000 0.00100 0.00100 2.07425 A16 2.07608 0.00004 0.00000 0.00043 0.00042 2.07651 A17 1.78182 -0.00008 0.00000 -0.00096 -0.00096 1.78085 A18 2.22720 -0.00007 0.00000 -0.00096 -0.00096 2.22624 A19 1.58622 -0.00003 0.00000 -0.00099 -0.00099 1.58523 A20 1.98553 -0.00001 0.00000 -0.00011 -0.00011 1.98542 A21 1.43363 -0.00003 0.00000 -0.00045 -0.00045 1.43318 A22 2.14243 -0.00003 0.00000 -0.00080 -0.00080 2.14163 A23 1.52240 -0.00001 0.00000 -0.00094 -0.00094 1.52146 A24 1.49028 -0.00004 0.00000 -0.00047 -0.00047 1.48981 A25 0.76211 -0.00002 0.00000 -0.00027 -0.00027 0.76183 A26 1.78186 -0.00008 0.00000 -0.00099 -0.00099 1.78087 A27 0.76211 -0.00002 0.00000 -0.00027 -0.00028 0.76183 A28 1.49036 -0.00004 0.00000 -0.00052 -0.00052 1.48985 A29 2.14230 -0.00003 0.00000 -0.00073 -0.00073 2.14157 A30 1.58628 -0.00003 0.00000 -0.00102 -0.00101 1.58526 A31 1.52245 -0.00001 0.00000 -0.00097 -0.00097 1.52148 A32 1.43351 -0.00003 0.00000 -0.00039 -0.00039 1.43312 A33 2.22727 -0.00007 0.00000 -0.00099 -0.00099 2.22627 A34 1.98551 -0.00001 0.00000 -0.00010 -0.00010 1.98541 A35 2.07609 0.00004 0.00000 0.00043 0.00043 2.07651 A36 2.07328 0.00003 0.00000 0.00098 0.00098 2.07426 A37 2.06353 -0.00008 0.00000 -0.00114 -0.00114 2.06238 A38 2.10063 0.00013 0.00000 0.00201 0.00201 2.10264 A39 2.06333 -0.00003 0.00000 -0.00106 -0.00106 2.06227 A40 1.77689 -0.00003 0.00000 0.00075 0.00075 1.77764 A41 0.76071 0.00000 0.00000 0.00072 0.00071 0.76143 A42 2.22121 0.00001 0.00000 0.00206 0.00204 2.22325 A43 1.44466 -0.00018 0.00000 -0.00424 -0.00424 1.44042 A44 1.51963 -0.00009 0.00000 -0.00383 -0.00382 1.51581 A45 1.57327 0.00009 0.00000 0.00369 0.00369 1.57695 A46 2.14529 -0.00006 0.00000 -0.00119 -0.00121 2.14408 A47 1.50345 -0.00024 0.00000 -0.00848 -0.00847 1.49498 A48 2.07100 0.00018 0.00000 0.00210 0.00209 2.07309 A49 2.07717 0.00004 0.00000 0.00114 0.00114 2.07831 A50 1.98598 -0.00011 0.00000 -0.00008 -0.00009 1.98588 D1 0.32699 -0.00017 0.00000 -0.00742 -0.00742 0.31957 D2 3.11014 -0.00014 0.00000 -0.00823 -0.00823 3.10191 D3 2.87472 -0.00001 0.00000 -0.00178 -0.00178 2.87294 D4 -0.62531 0.00002 0.00000 -0.00259 -0.00259 -0.62790 D5 -1.58639 -0.00002 0.00000 -0.00131 -0.00131 -1.58769 D6 1.19676 0.00002 0.00000 -0.00212 -0.00212 1.19464 D7 -1.16799 0.00005 0.00000 0.00019 0.00018 -1.16781 D8 1.61516 0.00008 0.00000 -0.00062 -0.00063 1.61453 D9 -1.59959 -0.00010 0.00000 -0.00460 -0.00461 -1.60420 D10 1.18356 -0.00007 0.00000 -0.00541 -0.00542 1.17814 D11 -0.97040 0.00014 0.00000 0.00530 0.00529 -0.96510 D12 0.63490 -0.00011 0.00000 -0.00163 -0.00164 0.63326 D13 -3.09943 -0.00001 0.00000 0.00069 0.00069 -3.09873 D14 -1.18851 -0.00007 0.00000 -0.00067 -0.00067 -1.18918 D15 -1.16425 -0.00005 0.00000 -0.00117 -0.00117 -1.16542 D16 -1.61213 -0.00007 0.00000 -0.00040 -0.00040 -1.61253 D17 -2.86518 -0.00007 0.00000 -0.00243 -0.00243 -2.86761 D18 -0.31632 0.00003 0.00000 -0.00010 -0.00010 -0.31642 D19 1.59459 -0.00003 0.00000 -0.00146 -0.00146 1.59313 D20 1.61886 -0.00001 0.00000 -0.00196 -0.00197 1.61689 D21 1.17098 -0.00003 0.00000 -0.00120 -0.00120 1.16979 D22 0.95127 -0.00006 0.00000 0.00108 0.00107 0.95234 D23 1.59473 -0.00003 0.00000 -0.00158 -0.00158 1.59315 D24 -1.18841 -0.00007 0.00000 -0.00074 -0.00074 -1.18915 D25 1.17114 -0.00003 0.00000 -0.00132 -0.00133 1.16982 D26 -1.61200 -0.00007 0.00000 -0.00048 -0.00048 -1.61248 D27 1.61902 -0.00001 0.00000 -0.00209 -0.00209 1.61693 D28 -1.16412 -0.00005 0.00000 -0.00125 -0.00125 -1.16537 D29 -0.31629 0.00003 0.00000 -0.00016 -0.00016 -0.31645 D30 -3.09943 -0.00001 0.00000 0.00068 0.00069 -3.09875 D31 -2.86514 -0.00007 0.00000 -0.00249 -0.00250 -2.86763 D32 0.63491 -0.00011 0.00000 -0.00165 -0.00165 0.63326 D33 1.19666 0.00002 0.00000 -0.00206 -0.00205 1.19461 D34 1.18343 -0.00007 0.00000 -0.00533 -0.00534 1.17809 D35 1.61503 0.00009 0.00000 -0.00055 -0.00055 1.61448 D36 -0.62532 0.00002 0.00000 -0.00258 -0.00258 -0.62790 D37 3.11018 -0.00014 0.00000 -0.00824 -0.00824 3.10194 D38 -1.58652 -0.00002 0.00000 -0.00120 -0.00119 -1.58771 D39 -1.59976 -0.00010 0.00000 -0.00447 -0.00448 -1.60424 D40 -1.16815 0.00006 0.00000 0.00031 0.00031 -1.16784 D41 2.87469 -0.00001 0.00000 -0.00173 -0.00172 2.87296 D42 0.32700 -0.00017 0.00000 -0.00738 -0.00738 0.31961 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.012837 0.001800 NO RMS Displacement 0.002970 0.001200 NO Predicted change in Energy=-9.693215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978609 -1.205869 0.246232 2 1 0 1.296462 -2.127382 -0.209277 3 1 0 0.838178 -1.273842 1.309070 4 6 0 1.408759 -0.000835 -0.296081 5 1 0 1.786155 -0.003438 -1.303519 6 6 0 0.978201 1.206944 0.240047 7 1 0 0.842184 1.283036 1.302933 8 1 0 1.294416 2.125255 -0.223375 9 6 0 -0.979623 1.205797 -0.240051 10 1 0 -1.296945 2.123724 0.223373 11 1 0 -0.843644 1.282082 -1.302930 12 6 0 -1.408783 -0.002503 0.296024 13 1 0 -1.786205 -0.005583 1.303450 14 6 0 -0.977188 -1.207009 -0.246311 15 1 0 -0.836626 -1.274786 -1.309146 16 1 0 -1.293990 -2.128913 0.209138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075967 0.000000 3 H 1.074228 1.801092 0.000000 4 C 1.389690 2.131278 2.126644 0.000000 5 H 2.121249 2.438914 3.055847 1.075809 0.000000 6 C 2.412821 3.379484 2.704943 1.389800 2.121417 7 H 2.707374 3.758204 2.556888 2.127482 3.056090 8 H 3.378853 4.252661 3.756381 2.130404 2.437181 9 C 3.144404 4.036284 3.442788 2.676467 3.200429 10 H 4.032970 4.998484 4.157034 3.479141 4.044963 11 H 3.451145 4.171399 4.022911 2.780817 2.927184 12 C 2.673987 3.476893 2.773337 2.879086 3.572977 13 H 3.194149 4.036484 2.914772 3.572998 4.422448 14 C 2.016864 2.453149 2.391491 2.673963 3.194110 15 H 2.391449 2.546899 3.108058 2.773266 2.914676 16 H 2.453180 2.624027 2.546986 3.476898 4.036468 6 7 8 9 10 6 C 0.000000 7 H 1.074253 0.000000 8 H 1.076125 1.800962 0.000000 9 C 2.015830 2.388671 2.452944 0.000000 10 H 2.452968 2.539307 2.629588 1.076125 0.000000 11 H 2.388628 3.103634 2.539228 1.074254 1.800957 12 C 2.676488 2.780887 3.479140 1.389800 2.130405 13 H 3.200467 2.927280 4.044983 2.121417 2.437188 14 C 3.144402 3.451173 4.032951 2.412816 3.378851 15 H 3.442757 4.022911 4.156984 2.704940 3.756378 16 H 4.036305 4.171454 4.998486 3.379481 4.252662 11 12 13 14 15 11 H 0.000000 12 C 2.127486 0.000000 13 H 3.056096 1.075809 0.000000 14 C 2.707370 1.389689 2.121248 0.000000 15 H 2.556885 2.126649 3.055852 1.074230 0.000000 16 H 3.758198 2.131278 2.438919 1.075967 1.801084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974436 1.205989 -0.259659 2 1 0 1.297963 2.127696 0.191442 3 1 0 0.819407 1.273863 -1.320472 4 6 0 1.412689 0.001217 0.276714 5 1 0 1.803860 0.004057 1.278883 6 6 0 0.975531 -1.206823 -0.253451 7 1 0 0.824999 -1.283011 -1.314372 8 1 0 1.298608 -2.124941 0.205599 9 6 0 -0.975528 -1.206818 0.253444 10 1 0 -1.298634 -2.124938 -0.205580 11 1 0 -0.824945 -1.283007 1.314359 12 6 0 -1.412707 0.001221 -0.276706 13 1 0 -1.803907 0.004064 -1.278863 14 6 0 -0.974424 1.205989 0.259651 15 1 0 -0.819344 1.273865 1.320459 16 1 0 -1.297983 2.127700 -0.191419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898905 4.0412826 2.4737402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8207295973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619315017 A.U. after 10 cycles Convg = 0.5538D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403750 0.000366543 0.000065781 2 1 0.000135075 0.000068161 -0.000097060 3 1 -0.000128990 -0.000095280 0.000039900 4 6 -0.000362925 -0.000147077 -0.000212662 5 1 0.000073099 0.000001025 -0.000032709 6 6 0.000255728 -0.000060027 0.000224170 7 1 -0.000033612 -0.000048963 0.000057069 8 1 0.000075758 -0.000084249 0.000029486 9 6 -0.000255286 -0.000058674 -0.000226596 10 1 -0.000074504 -0.000084009 -0.000028069 11 1 0.000030620 -0.000049676 -0.000056340 12 6 0.000367507 -0.000146220 0.000213854 13 1 -0.000074267 0.000001043 0.000032369 14 6 -0.000404910 0.000363571 -0.000069041 15 1 0.000126235 -0.000093961 -0.000039065 16 1 -0.000133278 0.000067794 0.000098913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404910 RMS 0.000171638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000307051 RMS 0.000067905 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03329 0.01045 0.01685 0.02321 0.02467 Eigenvalues --- 0.03310 0.04286 0.04689 0.05201 0.05249 Eigenvalues --- 0.05382 0.05598 0.06257 0.06554 0.06615 Eigenvalues --- 0.10167 0.11113 0.11274 0.12529 0.13828 Eigenvalues --- 0.14243 0.14490 0.14561 0.14967 0.15114 Eigenvalues --- 0.15285 0.15420 0.18091 0.28580 0.28870 Eigenvalues --- 0.30558 0.31189 0.31655 0.32125 0.32664 Eigenvalues --- 0.33667 0.36493 0.36507 0.40407 0.42869 Eigenvalues --- 0.50319 0.51459 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R17 R7 1 -0.38464 0.33033 -0.26497 -0.26460 0.18430 R6 R16 R15 D2 D37 1 0.18423 -0.16793 -0.16763 -0.14218 -0.14214 RFO step: Lambda0=2.137843871D-08 Lambda=-6.04333495D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105476 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 -0.00003 0.00000 -0.00010 -0.00010 2.03318 R2 2.03000 0.00007 0.00000 0.00016 0.00016 2.03016 R3 2.62613 -0.00031 0.00000 -0.00068 -0.00068 2.62545 R4 3.81132 0.00007 0.00000 0.00500 0.00500 3.81632 R5 4.51918 -0.00001 0.00000 0.00344 0.00344 4.52262 R6 4.63584 0.00009 0.00000 0.00359 0.00358 4.63942 R7 4.63578 0.00009 0.00000 0.00361 0.00361 4.63939 R8 4.51926 -0.00001 0.00000 0.00343 0.00343 4.52269 R9 2.03298 0.00006 0.00000 0.00012 0.00012 2.03311 R10 2.62634 -0.00015 0.00000 -0.00074 -0.00074 2.62560 R11 2.03004 0.00003 0.00000 0.00002 0.00002 2.03006 R12 2.03358 -0.00007 0.00000 -0.00015 -0.00015 2.03344 R13 3.80937 0.00006 0.00000 0.00430 0.00430 3.81366 R14 4.63544 0.00004 0.00000 0.00336 0.00336 4.63879 R15 4.51385 0.00004 0.00000 0.00186 0.00186 4.51572 R16 4.51393 0.00004 0.00000 0.00184 0.00184 4.51578 R17 4.63539 0.00004 0.00000 0.00336 0.00336 4.63876 R18 2.03358 -0.00007 0.00000 -0.00015 -0.00015 2.03344 R19 2.03005 0.00003 0.00000 0.00002 0.00002 2.03006 R20 2.62634 -0.00015 0.00000 -0.00074 -0.00074 2.62560 R21 2.03298 0.00006 0.00000 0.00012 0.00012 2.03310 R22 2.62613 -0.00031 0.00000 -0.00068 -0.00068 2.62545 R23 2.03000 0.00007 0.00000 0.00016 0.00016 2.03016 R24 2.03328 -0.00003 0.00000 -0.00010 -0.00010 2.03318 A1 1.98590 0.00001 0.00000 0.00051 0.00051 1.98641 A2 2.07831 -0.00013 0.00000 -0.00047 -0.00047 2.07783 A3 1.49493 -0.00004 0.00000 -0.00120 -0.00120 1.49373 A4 1.51578 0.00010 0.00000 0.00069 0.00069 1.51647 A5 2.07309 0.00013 0.00000 0.00095 0.00095 2.07404 A6 2.14414 -0.00006 0.00000 -0.00111 -0.00111 2.14303 A7 1.44048 -0.00011 0.00000 -0.00132 -0.00132 1.43916 A8 1.77761 0.00002 0.00000 -0.00055 -0.00055 1.77706 A9 1.57693 0.00002 0.00000 0.00025 0.00025 1.57717 A10 2.22322 0.00000 0.00000 -0.00093 -0.00093 2.22229 A11 0.76142 0.00000 0.00000 -0.00047 -0.00047 0.76096 A12 2.06227 0.00006 0.00000 0.00021 0.00021 2.06248 A13 2.10264 -0.00009 0.00000 0.00017 0.00017 2.10281 A14 2.06238 0.00003 0.00000 0.00033 0.00033 2.06271 A15 2.07425 0.00001 0.00000 0.00096 0.00096 2.07521 A16 2.07651 -0.00006 0.00000 -0.00022 -0.00022 2.07629 A17 1.78085 -0.00001 0.00000 -0.00100 -0.00100 1.77985 A18 2.22624 -0.00003 0.00000 -0.00133 -0.00133 2.22491 A19 1.58523 -0.00005 0.00000 -0.00143 -0.00143 1.58380 A20 1.98542 0.00006 0.00000 0.00066 0.00066 1.98608 A21 1.43318 0.00001 0.00000 -0.00064 -0.00064 1.43254 A22 2.14163 -0.00001 0.00000 -0.00123 -0.00123 2.14040 A23 1.52146 0.00004 0.00000 -0.00020 -0.00020 1.52126 A24 1.48981 0.00003 0.00000 0.00011 0.00011 1.48992 A25 0.76183 0.00000 0.00000 -0.00032 -0.00032 0.76151 A26 1.78087 -0.00001 0.00000 -0.00101 -0.00101 1.77986 A27 0.76183 0.00000 0.00000 -0.00032 -0.00032 0.76151 A28 1.48985 0.00003 0.00000 0.00010 0.00010 1.48995 A29 2.14157 0.00000 0.00000 -0.00122 -0.00122 2.14035 A30 1.58526 -0.00005 0.00000 -0.00144 -0.00144 1.58382 A31 1.52148 0.00004 0.00000 -0.00021 -0.00021 1.52127 A32 1.43312 0.00001 0.00000 -0.00062 -0.00062 1.43250 A33 2.22627 -0.00003 0.00000 -0.00134 -0.00134 2.22493 A34 1.98541 0.00006 0.00000 0.00066 0.00066 1.98607 A35 2.07651 -0.00006 0.00000 -0.00022 -0.00022 2.07630 A36 2.07426 0.00001 0.00000 0.00096 0.00096 2.07522 A37 2.06238 0.00003 0.00000 0.00033 0.00032 2.06271 A38 2.10264 -0.00009 0.00000 0.00017 0.00017 2.10280 A39 2.06227 0.00006 0.00000 0.00021 0.00021 2.06248 A40 1.77764 0.00002 0.00000 -0.00056 -0.00056 1.77708 A41 0.76143 0.00000 0.00000 -0.00047 -0.00047 0.76096 A42 2.22325 0.00000 0.00000 -0.00094 -0.00094 2.22231 A43 1.44042 -0.00011 0.00000 -0.00131 -0.00131 1.43911 A44 1.51581 0.00009 0.00000 0.00068 0.00068 1.51649 A45 1.57695 0.00002 0.00000 0.00024 0.00024 1.57720 A46 2.14408 -0.00005 0.00000 -0.00110 -0.00110 2.14298 A47 1.49498 -0.00004 0.00000 -0.00122 -0.00122 1.49376 A48 2.07309 0.00013 0.00000 0.00095 0.00095 2.07404 A49 2.07831 -0.00013 0.00000 -0.00047 -0.00047 2.07784 A50 1.98588 0.00001 0.00000 0.00052 0.00052 1.98640 D1 0.31957 -0.00003 0.00000 -0.00261 -0.00261 0.31697 D2 3.10191 0.00001 0.00000 -0.00035 -0.00035 3.10156 D3 2.87294 -0.00001 0.00000 -0.00062 -0.00062 2.87232 D4 -0.62790 0.00004 0.00000 0.00164 0.00164 -0.62627 D5 -1.58769 -0.00003 0.00000 -0.00142 -0.00142 -1.58912 D6 1.19464 0.00001 0.00000 0.00083 0.00083 1.19548 D7 -1.16781 0.00000 0.00000 -0.00139 -0.00139 -1.16920 D8 1.61453 0.00004 0.00000 0.00087 0.00087 1.61540 D9 -1.60420 -0.00005 0.00000 -0.00237 -0.00237 -1.60657 D10 1.17814 -0.00001 0.00000 -0.00012 -0.00012 1.17802 D11 -0.96510 -0.00008 0.00000 0.00089 0.00089 -0.96421 D12 0.63326 -0.00007 0.00000 -0.00378 -0.00378 0.62948 D13 -3.09873 -0.00004 0.00000 -0.00101 -0.00101 -3.09975 D14 -1.18918 -0.00005 0.00000 -0.00209 -0.00209 -1.19127 D15 -1.16542 -0.00007 0.00000 -0.00273 -0.00273 -1.16815 D16 -1.61253 -0.00003 0.00000 -0.00168 -0.00168 -1.61421 D17 -2.86761 -0.00002 0.00000 -0.00154 -0.00154 -2.86915 D18 -0.31642 0.00001 0.00000 0.00122 0.00122 -0.31520 D19 1.59313 0.00000 0.00000 0.00015 0.00015 1.59328 D20 1.61689 -0.00003 0.00000 -0.00050 -0.00049 1.61640 D21 1.16979 0.00001 0.00000 0.00056 0.00056 1.17034 D22 0.95234 0.00011 0.00000 0.00181 0.00181 0.95415 D23 1.59315 0.00000 0.00000 0.00013 0.00013 1.59328 D24 -1.18915 -0.00005 0.00000 -0.00210 -0.00210 -1.19125 D25 1.16982 0.00001 0.00000 0.00054 0.00054 1.17036 D26 -1.61248 -0.00003 0.00000 -0.00169 -0.00169 -1.61418 D27 1.61693 -0.00003 0.00000 -0.00051 -0.00051 1.61642 D28 -1.16537 -0.00007 0.00000 -0.00275 -0.00275 -1.16812 D29 -0.31645 0.00001 0.00000 0.00122 0.00122 -0.31523 D30 -3.09875 -0.00004 0.00000 -0.00102 -0.00102 -3.09976 D31 -2.86763 -0.00002 0.00000 -0.00155 -0.00155 -2.86918 D32 0.63326 -0.00007 0.00000 -0.00378 -0.00378 0.62947 D33 1.19461 0.00001 0.00000 0.00085 0.00085 1.19546 D34 1.17809 -0.00001 0.00000 -0.00010 -0.00010 1.17799 D35 1.61448 0.00004 0.00000 0.00089 0.00089 1.61537 D36 -0.62790 0.00004 0.00000 0.00164 0.00164 -0.62626 D37 3.10194 0.00001 0.00000 -0.00036 -0.00036 3.10158 D38 -1.58771 -0.00003 0.00000 -0.00141 -0.00141 -1.58912 D39 -1.60424 -0.00005 0.00000 -0.00235 -0.00235 -1.60659 D40 -1.16784 0.00000 0.00000 -0.00137 -0.00137 -1.16921 D41 2.87296 -0.00001 0.00000 -0.00061 -0.00061 2.87235 D42 0.31961 -0.00003 0.00000 -0.00261 -0.00261 0.31700 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.003500 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-3.010806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980043 -1.205638 0.245940 2 1 0 1.297385 -2.126493 -0.211126 3 1 0 0.839573 -1.274791 1.308785 4 6 0 1.408902 -0.000496 -0.296229 5 1 0 1.786717 -0.002568 -1.303579 6 6 0 0.979142 1.206638 0.240972 7 1 0 0.841146 1.282176 1.303653 8 1 0 1.295339 2.125037 -0.222108 9 6 0 -0.980567 1.205491 -0.240980 10 1 0 -1.297865 2.123507 0.222106 11 1 0 -0.842621 1.281221 -1.303654 12 6 0 -1.408922 -0.002162 0.296175 13 1 0 -1.786746 -0.004712 1.303521 14 6 0 -0.978627 -1.206778 -0.246024 15 1 0 -0.838034 -1.275730 -1.308866 16 1 0 -1.294904 -2.128025 0.210990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075913 0.000000 3 H 1.074315 1.801421 0.000000 4 C 1.389329 2.130620 2.126978 0.000000 5 H 2.121110 2.438023 3.056154 1.075873 0.000000 6 C 2.412281 3.378673 2.705031 1.389407 2.121319 7 H 2.706893 3.757890 2.556973 2.127726 3.056523 8 H 3.378146 4.251544 3.756353 2.129854 2.436747 9 C 3.145573 4.036344 3.444776 2.677130 3.200998 10 H 4.033936 4.998551 4.159079 3.479461 4.045066 11 H 3.450770 4.169624 4.023409 2.779760 2.926010 12 C 2.675450 3.477676 2.775012 2.879424 3.573699 13 H 3.196220 4.038313 2.917307 3.573707 4.423416 14 C 2.019509 2.455060 2.393304 2.675431 3.196196 15 H 2.393270 2.547321 3.109094 2.774956 2.917239 16 H 2.455077 2.626432 2.547381 3.477675 4.038301 6 7 8 9 10 6 C 0.000000 7 H 1.074262 0.000000 8 H 1.076048 1.801291 0.000000 9 C 2.018103 2.389646 2.454724 0.000000 10 H 2.454744 2.540265 2.630977 1.076048 0.000000 11 H 2.389614 3.103727 2.540205 1.074263 1.801288 12 C 2.677144 2.779810 3.479457 1.389407 2.129856 13 H 3.201018 2.926071 4.045073 2.121320 2.436755 14 C 3.145569 3.450792 4.033917 2.412275 3.378144 15 H 3.444747 4.023405 4.159031 2.705024 3.756345 16 H 4.036355 4.169663 4.998546 3.378670 4.251547 11 12 13 14 15 11 H 0.000000 12 C 2.127728 0.000000 13 H 3.056527 1.075873 0.000000 14 C 2.706884 1.389328 2.121110 0.000000 15 H 2.556961 2.126980 3.056159 1.074316 0.000000 16 H 3.757881 2.130621 2.438030 1.075913 1.801417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975949 1.205799 -0.259190 2 1 0 1.298911 2.126842 0.193541 3 1 0 0.821096 1.274856 -1.320041 4 6 0 1.412779 0.000910 0.277146 5 1 0 1.804164 0.003213 1.279301 6 6 0 0.976489 -1.206477 -0.254192 7 1 0 0.824193 -1.282110 -1.314911 8 1 0 1.299435 -2.124688 0.204581 9 6 0 -0.976533 -1.206438 0.254187 10 1 0 -1.299534 -2.124641 -0.204564 11 1 0 -0.824202 -1.282073 1.314902 12 6 0 -1.412792 0.000964 -0.277142 13 1 0 -1.804189 0.003283 -1.279292 14 6 0 -0.975897 1.205832 0.259186 15 1 0 -0.821000 1.274880 1.320032 16 1 0 -1.298843 2.126892 -0.193521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910466 4.0364843 2.4725787 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7895186343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619319130 A.U. after 9 cycles Convg = 0.6015D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192662 0.000126999 -0.000002770 2 1 0.000122873 -0.000005742 -0.000039594 3 1 -0.000122860 -0.000049792 -0.000059214 4 6 -0.000204674 -0.000185037 -0.000139542 5 1 0.000021537 0.000015123 0.000014361 6 6 0.000024978 0.000174842 0.000150234 7 1 0.000063318 -0.000073505 0.000020900 8 1 0.000050698 -0.000002457 0.000064589 9 6 -0.000024865 0.000175895 -0.000151935 10 1 -0.000049590 -0.000002386 -0.000063394 11 1 -0.000065641 -0.000074061 -0.000020504 12 6 0.000208609 -0.000184564 0.000140282 13 1 -0.000022909 0.000015120 -0.000014753 14 6 -0.000192509 0.000124740 0.000000910 15 1 0.000120291 -0.000049045 0.000059646 16 1 -0.000121917 -0.000006130 0.000040786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208609 RMS 0.000103791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095935 RMS 0.000035340 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03276 0.00871 0.01423 0.02321 0.02468 Eigenvalues --- 0.03311 0.04251 0.04664 0.05249 0.05299 Eigenvalues --- 0.05380 0.05595 0.06252 0.06590 0.06612 Eigenvalues --- 0.10172 0.11127 0.11287 0.12481 0.13758 Eigenvalues --- 0.14286 0.14509 0.14571 0.15035 0.15119 Eigenvalues --- 0.15290 0.15486 0.18092 0.28592 0.28886 Eigenvalues --- 0.30564 0.31202 0.31657 0.32127 0.32667 Eigenvalues --- 0.33710 0.36493 0.36514 0.40402 0.42883 Eigenvalues --- 0.50320 0.51506 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R17 R7 1 -0.36424 0.35533 -0.24909 -0.24872 0.20073 R6 R16 R15 R5 R8 1 0.20056 -0.15883 -0.15849 0.14866 0.14834 RFO step: Lambda0=1.007626728D-07 Lambda=-3.47173020D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120250 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03318 0.00002 0.00000 0.00013 0.00013 2.03331 R2 2.03016 0.00000 0.00000 -0.00005 -0.00005 2.03011 R3 2.62545 -0.00008 0.00000 -0.00008 -0.00008 2.62537 R4 3.81632 0.00001 0.00000 0.00355 0.00355 3.81987 R5 4.52262 -0.00006 0.00000 0.00126 0.00126 4.52388 R6 4.63942 0.00007 0.00000 0.00363 0.00363 4.64306 R7 4.63939 0.00007 0.00000 0.00366 0.00366 4.64305 R8 4.52269 -0.00006 0.00000 0.00123 0.00123 4.52392 R9 2.03311 -0.00001 0.00000 -0.00006 -0.00006 2.03305 R10 2.62560 0.00010 0.00000 -0.00029 -0.00029 2.62531 R11 2.03006 -0.00002 0.00000 -0.00012 -0.00012 2.02994 R12 2.03344 -0.00001 0.00000 0.00000 0.00000 2.03344 R13 3.81366 -0.00001 0.00000 0.00457 0.00457 3.81823 R14 4.63879 0.00001 0.00000 0.00395 0.00395 4.64274 R15 4.51572 0.00004 0.00000 0.00286 0.00286 4.51858 R16 4.51578 0.00004 0.00000 0.00283 0.00283 4.51861 R17 4.63876 0.00001 0.00000 0.00397 0.00397 4.64272 R18 2.03344 -0.00001 0.00000 0.00000 0.00000 2.03344 R19 2.03006 -0.00002 0.00000 -0.00012 -0.00012 2.02994 R20 2.62560 0.00010 0.00000 -0.00029 -0.00029 2.62531 R21 2.03310 -0.00001 0.00000 -0.00006 -0.00006 2.03305 R22 2.62545 -0.00008 0.00000 -0.00008 -0.00008 2.62537 R23 2.03016 0.00000 0.00000 -0.00005 -0.00005 2.03011 R24 2.03318 0.00002 0.00000 0.00013 0.00013 2.03331 A1 1.98641 -0.00001 0.00000 0.00023 0.00023 1.98664 A2 2.07783 -0.00004 0.00000 -0.00011 -0.00011 2.07772 A3 1.49373 -0.00001 0.00000 -0.00062 -0.00062 1.49311 A4 1.51647 0.00006 0.00000 0.00128 0.00128 1.51775 A5 2.07404 0.00006 0.00000 0.00065 0.00065 2.07469 A6 2.14303 -0.00004 0.00000 -0.00138 -0.00138 2.14164 A7 1.43916 -0.00007 0.00000 -0.00173 -0.00173 1.43743 A8 1.77706 0.00000 0.00000 -0.00046 -0.00046 1.77660 A9 1.57717 0.00002 0.00000 0.00049 0.00050 1.57767 A10 2.22229 -0.00001 0.00000 -0.00086 -0.00086 2.22143 A11 0.76096 0.00000 0.00000 -0.00037 -0.00037 0.76059 A12 2.06248 0.00002 0.00000 0.00005 0.00005 2.06253 A13 2.10281 0.00002 0.00000 0.00086 0.00085 2.10367 A14 2.06271 -0.00002 0.00000 -0.00005 -0.00005 2.06266 A15 2.07521 -0.00006 0.00000 0.00037 0.00037 2.07559 A16 2.07629 0.00002 0.00000 0.00040 0.00040 2.07669 A17 1.77985 -0.00003 0.00000 -0.00147 -0.00147 1.77838 A18 2.22491 -0.00003 0.00000 -0.00183 -0.00183 2.22308 A19 1.58380 -0.00004 0.00000 -0.00197 -0.00197 1.58184 A20 1.98608 0.00002 0.00000 0.00052 0.00052 1.98659 A21 1.43254 0.00006 0.00000 0.00020 0.00020 1.43274 A22 2.14040 0.00003 0.00000 -0.00084 -0.00084 2.13955 A23 1.52126 0.00001 0.00000 -0.00040 -0.00040 1.52085 A24 1.48992 0.00005 0.00000 0.00074 0.00074 1.49065 A25 0.76151 0.00000 0.00000 -0.00049 -0.00049 0.76102 A26 1.77986 -0.00003 0.00000 -0.00148 -0.00148 1.77839 A27 0.76151 0.00000 0.00000 -0.00049 -0.00049 0.76102 A28 1.48995 0.00005 0.00000 0.00072 0.00072 1.49067 A29 2.14035 0.00003 0.00000 -0.00082 -0.00082 2.13953 A30 1.58382 -0.00004 0.00000 -0.00198 -0.00198 1.58184 A31 1.52127 0.00000 0.00000 -0.00041 -0.00041 1.52086 A32 1.43250 0.00006 0.00000 0.00022 0.00023 1.43272 A33 2.22493 -0.00003 0.00000 -0.00184 -0.00184 2.22309 A34 1.98607 0.00003 0.00000 0.00052 0.00052 1.98659 A35 2.07630 0.00002 0.00000 0.00040 0.00040 2.07670 A36 2.07522 -0.00006 0.00000 0.00037 0.00037 2.07559 A37 2.06271 -0.00002 0.00000 -0.00005 -0.00005 2.06266 A38 2.10280 0.00002 0.00000 0.00086 0.00086 2.10366 A39 2.06248 0.00002 0.00000 0.00005 0.00005 2.06253 A40 1.77708 0.00000 0.00000 -0.00047 -0.00047 1.77661 A41 0.76096 0.00000 0.00000 -0.00037 -0.00037 0.76059 A42 2.22231 -0.00001 0.00000 -0.00088 -0.00088 2.22144 A43 1.43911 -0.00007 0.00000 -0.00171 -0.00171 1.43741 A44 1.51649 0.00006 0.00000 0.00127 0.00127 1.51776 A45 1.57720 0.00002 0.00000 0.00048 0.00048 1.57768 A46 2.14298 -0.00004 0.00000 -0.00136 -0.00136 2.14162 A47 1.49376 -0.00001 0.00000 -0.00064 -0.00064 1.49312 A48 2.07404 0.00006 0.00000 0.00065 0.00065 2.07469 A49 2.07784 -0.00004 0.00000 -0.00011 -0.00011 2.07773 A50 1.98640 -0.00001 0.00000 0.00024 0.00024 1.98664 D1 0.31697 0.00000 0.00000 -0.00198 -0.00198 0.31499 D2 3.10156 0.00003 0.00000 0.00068 0.00068 3.10224 D3 2.87232 0.00001 0.00000 -0.00049 -0.00049 2.87183 D4 -0.62627 0.00004 0.00000 0.00216 0.00216 -0.62410 D5 -1.58912 -0.00002 0.00000 -0.00190 -0.00190 -1.59102 D6 1.19548 0.00001 0.00000 0.00075 0.00075 1.19623 D7 -1.16920 0.00000 0.00000 -0.00155 -0.00155 -1.17074 D8 1.61540 0.00003 0.00000 0.00111 0.00111 1.61651 D9 -1.60657 -0.00004 0.00000 -0.00307 -0.00307 -1.60965 D10 1.17802 -0.00001 0.00000 -0.00041 -0.00041 1.17761 D11 -0.96421 0.00001 0.00000 0.00199 0.00200 -0.96221 D12 0.62948 -0.00003 0.00000 -0.00389 -0.00389 0.62559 D13 -3.09975 -0.00005 0.00000 -0.00136 -0.00136 -3.10110 D14 -1.19127 -0.00004 0.00000 -0.00227 -0.00227 -1.19354 D15 -1.16815 -0.00005 0.00000 -0.00317 -0.00317 -1.17132 D16 -1.61421 -0.00002 0.00000 -0.00162 -0.00162 -1.61582 D17 -2.86915 0.00000 0.00000 -0.00121 -0.00121 -2.87037 D18 -0.31520 -0.00001 0.00000 0.00132 0.00132 -0.31387 D19 1.59328 0.00000 0.00000 0.00041 0.00041 1.59368 D20 1.61640 -0.00001 0.00000 -0.00049 -0.00049 1.61591 D21 1.17034 0.00002 0.00000 0.00106 0.00106 1.17141 D22 0.95415 0.00000 0.00000 0.00170 0.00170 0.95585 D23 1.59328 0.00000 0.00000 0.00039 0.00039 1.59368 D24 -1.19125 -0.00004 0.00000 -0.00229 -0.00229 -1.19354 D25 1.17036 0.00002 0.00000 0.00105 0.00105 1.17140 D26 -1.61418 -0.00002 0.00000 -0.00163 -0.00164 -1.61581 D27 1.61642 -0.00001 0.00000 -0.00051 -0.00051 1.61591 D28 -1.16812 -0.00005 0.00000 -0.00319 -0.00319 -1.17131 D29 -0.31523 -0.00001 0.00000 0.00133 0.00133 -0.31390 D30 -3.09976 -0.00005 0.00000 -0.00135 -0.00135 -3.10111 D31 -2.86918 0.00000 0.00000 -0.00121 -0.00121 -2.87039 D32 0.62947 -0.00003 0.00000 -0.00389 -0.00389 0.62558 D33 1.19546 0.00001 0.00000 0.00077 0.00077 1.19623 D34 1.17799 -0.00001 0.00000 -0.00039 -0.00039 1.17760 D35 1.61537 0.00003 0.00000 0.00113 0.00113 1.61650 D36 -0.62626 0.00004 0.00000 0.00216 0.00216 -0.62409 D37 3.10158 0.00003 0.00000 0.00067 0.00067 3.10225 D38 -1.58912 -0.00002 0.00000 -0.00189 -0.00189 -1.59101 D39 -1.60659 -0.00004 0.00000 -0.00305 -0.00305 -1.60964 D40 -1.16921 0.00000 0.00000 -0.00153 -0.00153 -1.17074 D41 2.87235 0.00001 0.00000 -0.00050 -0.00050 2.87186 D42 0.31700 0.00000 0.00000 -0.00199 -0.00199 0.31501 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003851 0.001800 NO RMS Displacement 0.001204 0.001200 NO Predicted change in Energy=-1.685609D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981187 -1.205903 0.245233 2 1 0 1.298611 -2.126154 -0.213157 3 1 0 0.840549 -1.276350 1.307943 4 6 0 1.408626 -0.000053 -0.296373 5 1 0 1.786929 -0.001263 -1.303509 6 6 0 0.980115 1.206793 0.242072 7 1 0 0.840484 1.281208 1.304554 8 1 0 1.296441 2.125588 -0.220136 9 6 0 -0.981542 1.205646 -0.242084 10 1 0 -1.298959 2.124056 0.220140 11 1 0 -0.841980 1.280255 -1.304562 12 6 0 -1.408640 -0.001719 0.296321 13 1 0 -1.786936 -0.003407 1.303459 14 6 0 -0.979774 -1.207045 -0.245321 15 1 0 -0.839032 -1.277289 -1.308031 16 1 0 -1.296119 -2.127687 0.213028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 H 1.074288 1.801592 0.000000 4 C 1.389286 2.130572 2.127317 0.000000 5 H 2.121080 2.437721 3.056332 1.075843 0.000000 6 C 2.412699 3.378937 2.705838 1.389253 2.121125 7 H 2.706969 3.758117 2.557560 2.127765 3.056548 8 H 3.378577 4.251748 3.757132 2.129963 2.436754 9 C 3.147277 4.037429 3.447159 2.677604 3.201201 10 H 4.035880 4.999941 4.162160 3.479892 4.044898 11 H 3.450621 4.168563 4.023968 2.778644 2.924629 12 C 2.676554 3.478793 2.776133 2.878937 3.573670 13 H 3.198179 4.040642 2.919604 3.573667 4.423664 14 C 2.021389 2.456997 2.393953 2.676545 3.198174 15 H 2.393935 2.547320 3.108748 2.776104 2.919578 16 H 2.457000 2.629499 2.547345 3.478788 4.040638 6 7 8 9 10 6 C 0.000000 7 H 1.074199 0.000000 8 H 1.076049 1.801542 0.000000 9 C 2.020521 2.391145 2.456823 0.000000 10 H 2.456834 2.542354 2.632480 1.076049 0.000000 11 H 2.391130 3.104540 2.542324 1.074199 1.801540 12 C 2.677609 2.778667 3.479888 1.389253 2.129965 13 H 3.201203 2.924649 4.044895 2.121125 2.436760 14 C 3.147274 3.450631 4.035868 2.412694 3.378575 15 H 3.447141 4.023963 4.162130 2.705831 3.757125 16 H 4.037431 4.168581 4.999935 3.378935 4.251751 11 12 13 14 15 11 H 0.000000 12 C 2.127765 0.000000 13 H 3.056551 1.075843 0.000000 14 C 2.706961 1.389286 2.121079 0.000000 15 H 2.557548 2.127317 3.056334 1.074288 0.000000 16 H 3.758110 2.130573 2.437726 1.075983 1.801591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977151 1.206138 -0.258311 2 1 0 1.300126 2.126577 0.195805 3 1 0 0.822336 1.276489 -1.319055 4 6 0 1.412451 0.000539 0.277566 5 1 0 1.804129 0.001981 1.279575 6 6 0 0.977496 -1.206559 -0.255117 7 1 0 0.823773 -1.281069 -1.315645 8 1 0 1.300472 -2.125166 0.202845 9 6 0 -0.977541 -1.206521 0.255115 10 1 0 -1.300561 -2.125119 -0.202834 11 1 0 -0.823802 -1.281034 1.315641 12 6 0 -1.412457 0.000592 -0.277565 13 1 0 -1.804131 0.002049 -1.279577 14 6 0 -0.977105 1.206171 0.258310 15 1 0 -0.822265 1.276511 1.319051 16 1 0 -1.300049 2.126626 -0.195794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895586 4.0331982 2.4710707 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7429321248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321068 A.U. after 10 cycles Convg = 0.2014D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049783 0.000125674 -0.000088044 2 1 0.000078193 0.000041274 -0.000006018 3 1 -0.000067604 -0.000015174 -0.000050705 4 6 0.000031635 -0.000128953 -0.000004547 5 1 -0.000004656 0.000007559 -0.000015311 6 6 -0.000105529 0.000054414 0.000016499 7 1 0.000086241 -0.000057759 0.000039532 8 1 0.000025112 -0.000026608 0.000064304 9 6 0.000105640 0.000055028 -0.000017301 10 1 -0.000024392 -0.000026645 -0.000063577 11 1 -0.000087502 -0.000058135 -0.000039394 12 6 -0.000029301 -0.000128712 0.000004995 13 1 0.000003532 0.000007589 0.000014948 14 6 0.000050598 0.000124525 0.000087291 15 1 0.000065995 -0.000015011 0.000050821 16 1 -0.000078179 0.000040934 0.000006508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128953 RMS 0.000061617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131653 RMS 0.000030606 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03366 0.00877 0.01306 0.02321 0.02460 Eigenvalues --- 0.03311 0.04181 0.04598 0.05224 0.05249 Eigenvalues --- 0.05350 0.05593 0.06248 0.06532 0.06611 Eigenvalues --- 0.10183 0.11139 0.11303 0.12364 0.13617 Eigenvalues --- 0.14245 0.14527 0.14584 0.14981 0.15126 Eigenvalues --- 0.15297 0.15529 0.18095 0.28604 0.28899 Eigenvalues --- 0.30571 0.31209 0.31667 0.32125 0.32669 Eigenvalues --- 0.33723 0.36493 0.36515 0.40393 0.42848 Eigenvalues --- 0.50319 0.51448 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R17 R7 1 -0.36488 0.35327 -0.24642 -0.24597 0.20550 R6 R16 R15 D37 D2 1 0.20524 -0.15480 -0.15432 -0.14007 -0.14004 RFO step: Lambda0=2.321540764D-08 Lambda=-1.08862185D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071769 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 -0.00003 0.00000 -0.00004 -0.00004 2.03328 R2 2.03011 0.00000 0.00000 -0.00004 -0.00004 2.03007 R3 2.62537 -0.00013 0.00000 -0.00030 -0.00030 2.62507 R4 3.81987 -0.00001 0.00000 0.00002 0.00002 3.81989 R5 4.52388 -0.00006 0.00000 -0.00109 -0.00109 4.52279 R6 4.64306 0.00002 0.00000 0.00041 0.00041 4.64346 R7 4.64305 0.00002 0.00000 0.00042 0.00042 4.64347 R8 4.52392 -0.00006 0.00000 -0.00112 -0.00112 4.52279 R9 2.03305 0.00001 0.00000 0.00003 0.00003 2.03308 R10 2.62531 -0.00001 0.00000 -0.00014 -0.00014 2.62517 R11 2.02994 0.00001 0.00000 0.00004 0.00005 2.02999 R12 2.03344 -0.00003 0.00000 -0.00008 -0.00008 2.03336 R13 3.81823 -0.00001 0.00000 0.00095 0.00095 3.81918 R14 4.64274 0.00000 0.00000 0.00112 0.00112 4.64386 R15 4.51858 0.00004 0.00000 0.00126 0.00126 4.51984 R16 4.51861 0.00003 0.00000 0.00124 0.00124 4.51985 R17 4.64272 0.00000 0.00000 0.00113 0.00113 4.64386 R18 2.03344 -0.00003 0.00000 -0.00008 -0.00008 2.03335 R19 2.02994 0.00001 0.00000 0.00004 0.00004 2.02999 R20 2.62531 -0.00001 0.00000 -0.00014 -0.00014 2.62517 R21 2.03305 0.00001 0.00000 0.00003 0.00003 2.03308 R22 2.62537 -0.00013 0.00000 -0.00030 -0.00030 2.62507 R23 2.03011 0.00000 0.00000 -0.00004 -0.00004 2.03007 R24 2.03331 -0.00002 0.00000 -0.00004 -0.00004 2.03328 A1 1.98664 0.00001 0.00000 0.00008 0.00008 1.98672 A2 2.07772 -0.00005 0.00000 -0.00030 -0.00030 2.07743 A3 1.49311 0.00002 0.00000 -0.00026 -0.00026 1.49284 A4 1.51775 0.00005 0.00000 0.00068 0.00068 1.51843 A5 2.07469 0.00003 0.00000 0.00025 0.00025 2.07494 A6 2.14164 -0.00002 0.00000 -0.00059 -0.00059 2.14105 A7 1.43743 -0.00003 0.00000 -0.00098 -0.00098 1.43644 A8 1.77660 0.00002 0.00000 0.00033 0.00033 1.77693 A9 1.57767 0.00001 0.00000 0.00065 0.00065 1.57832 A10 2.22143 0.00001 0.00000 0.00024 0.00024 2.22167 A11 0.76059 0.00000 0.00000 0.00005 0.00005 0.76064 A12 2.06253 0.00003 0.00000 0.00025 0.00025 2.06279 A13 2.10367 -0.00005 0.00000 -0.00025 -0.00025 2.10342 A14 2.06266 0.00001 0.00000 0.00018 0.00018 2.06284 A15 2.07559 -0.00005 0.00000 -0.00008 -0.00008 2.07551 A16 2.07669 0.00000 0.00000 -0.00003 -0.00003 2.07667 A17 1.77838 0.00000 0.00000 -0.00042 -0.00042 1.77796 A18 2.22308 0.00000 0.00000 -0.00054 -0.00054 2.22254 A19 1.58184 -0.00003 0.00000 -0.00097 -0.00097 1.58087 A20 1.98659 0.00002 0.00000 0.00012 0.00012 1.98671 A21 1.43274 0.00006 0.00000 0.00082 0.00082 1.43357 A22 2.13955 0.00003 0.00000 0.00020 0.00020 2.13976 A23 1.52085 0.00000 0.00000 -0.00020 -0.00020 1.52065 A24 1.49065 0.00005 0.00000 0.00082 0.00082 1.49147 A25 0.76102 0.00000 0.00000 -0.00018 -0.00018 0.76084 A26 1.77839 0.00000 0.00000 -0.00042 -0.00042 1.77796 A27 0.76102 0.00000 0.00000 -0.00018 -0.00018 0.76084 A28 1.49067 0.00005 0.00000 0.00081 0.00081 1.49147 A29 2.13953 0.00003 0.00000 0.00022 0.00022 2.13975 A30 1.58184 -0.00003 0.00000 -0.00097 -0.00098 1.58087 A31 1.52086 0.00000 0.00000 -0.00021 -0.00021 1.52065 A32 1.43272 0.00006 0.00000 0.00084 0.00084 1.43356 A33 2.22309 0.00000 0.00000 -0.00055 -0.00055 2.22254 A34 1.98659 0.00002 0.00000 0.00013 0.00013 1.98671 A35 2.07670 0.00000 0.00000 -0.00003 -0.00003 2.07667 A36 2.07559 -0.00005 0.00000 -0.00008 -0.00008 2.07551 A37 2.06266 0.00001 0.00000 0.00018 0.00018 2.06284 A38 2.10366 -0.00005 0.00000 -0.00025 -0.00025 2.10341 A39 2.06253 0.00003 0.00000 0.00025 0.00025 2.06279 A40 1.77661 0.00002 0.00000 0.00033 0.00033 1.77694 A41 0.76059 0.00000 0.00000 0.00005 0.00005 0.76064 A42 2.22144 0.00001 0.00000 0.00024 0.00024 2.22167 A43 1.43741 -0.00003 0.00000 -0.00097 -0.00097 1.43644 A44 1.51776 0.00005 0.00000 0.00067 0.00067 1.51843 A45 1.57768 0.00001 0.00000 0.00064 0.00064 1.57832 A46 2.14162 -0.00002 0.00000 -0.00057 -0.00057 2.14105 A47 1.49312 0.00002 0.00000 -0.00027 -0.00027 1.49284 A48 2.07469 0.00003 0.00000 0.00025 0.00025 2.07494 A49 2.07773 -0.00005 0.00000 -0.00030 -0.00030 2.07743 A50 1.98664 0.00001 0.00000 0.00008 0.00008 1.98672 D1 0.31499 0.00002 0.00000 -0.00053 -0.00053 0.31446 D2 3.10224 0.00002 0.00000 0.00011 0.00011 3.10235 D3 2.87183 0.00000 0.00000 -0.00045 -0.00045 2.87138 D4 -0.62410 0.00000 0.00000 0.00019 0.00019 -0.62391 D5 -1.59102 -0.00001 0.00000 -0.00093 -0.00093 -1.59196 D6 1.19623 -0.00001 0.00000 -0.00030 -0.00030 1.19593 D7 -1.17074 0.00000 0.00000 -0.00060 -0.00060 -1.17134 D8 1.61651 -0.00001 0.00000 0.00004 0.00004 1.61655 D9 -1.60965 -0.00001 0.00000 -0.00147 -0.00147 -1.61112 D10 1.17761 -0.00001 0.00000 -0.00084 -0.00084 1.17677 D11 -0.96221 -0.00004 0.00000 0.00088 0.00088 -0.96133 D12 0.62559 0.00001 0.00000 -0.00073 -0.00073 0.62486 D13 -3.10110 -0.00003 0.00000 -0.00065 -0.00065 -3.10175 D14 -1.19354 0.00000 0.00000 -0.00070 -0.00070 -1.19424 D15 -1.17132 -0.00003 0.00000 -0.00147 -0.00146 -1.17279 D16 -1.61582 0.00002 0.00000 -0.00025 -0.00025 -1.61607 D17 -2.87037 0.00001 0.00000 -0.00008 -0.00008 -2.87044 D18 -0.31387 -0.00002 0.00000 0.00000 0.00000 -0.31388 D19 1.59368 0.00000 0.00000 -0.00005 -0.00005 1.59364 D20 1.61591 -0.00003 0.00000 -0.00082 -0.00082 1.61509 D21 1.17141 0.00002 0.00000 0.00040 0.00040 1.17180 D22 0.95585 0.00004 0.00000 0.00150 0.00150 0.95734 D23 1.59368 0.00000 0.00000 -0.00006 -0.00006 1.59362 D24 -1.19354 0.00000 0.00000 -0.00071 -0.00071 -1.19425 D25 1.17140 0.00002 0.00000 0.00038 0.00038 1.17179 D26 -1.61581 0.00002 0.00000 -0.00027 -0.00027 -1.61608 D27 1.61591 -0.00003 0.00000 -0.00083 -0.00083 1.61508 D28 -1.17131 -0.00003 0.00000 -0.00148 -0.00148 -1.17279 D29 -0.31390 -0.00002 0.00000 0.00000 0.00000 -0.31390 D30 -3.10111 -0.00003 0.00000 -0.00065 -0.00065 -3.10176 D31 -2.87039 0.00001 0.00000 -0.00008 -0.00008 -2.87047 D32 0.62558 0.00001 0.00000 -0.00073 -0.00073 0.62485 D33 1.19623 -0.00001 0.00000 -0.00029 -0.00029 1.19594 D34 1.17760 -0.00001 0.00000 -0.00082 -0.00082 1.17677 D35 1.61650 -0.00001 0.00000 0.00005 0.00005 1.61655 D36 -0.62409 0.00000 0.00000 0.00019 0.00018 -0.62391 D37 3.10225 0.00002 0.00000 0.00010 0.00010 3.10235 D38 -1.59101 -0.00001 0.00000 -0.00092 -0.00092 -1.59194 D39 -1.60964 -0.00001 0.00000 -0.00146 -0.00146 -1.61110 D40 -1.17074 0.00000 0.00000 -0.00059 -0.00059 -1.17132 D41 2.87186 0.00000 0.00000 -0.00045 -0.00045 2.87141 D42 0.31501 0.00002 0.00000 -0.00053 -0.00053 0.31448 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002658 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-5.326016D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981360 -1.205728 0.244561 2 1 0 1.298842 -2.125632 -0.214437 3 1 0 0.840763 -1.276803 1.307213 4 6 0 1.408681 0.000177 -0.296607 5 1 0 1.787317 -0.000482 -1.303638 6 6 0 0.980230 1.206597 0.242650 7 1 0 0.840248 1.280086 1.305174 8 1 0 1.296845 2.125657 -0.218729 9 6 0 -0.981658 1.205449 -0.242665 10 1 0 -1.299356 2.124123 0.218738 11 1 0 -0.841758 1.279133 -1.305187 12 6 0 -1.408689 -0.001490 0.296557 13 1 0 -1.787307 -0.002627 1.303594 14 6 0 -0.979949 -1.206872 -0.244653 15 1 0 -0.839263 -1.277744 -1.307307 16 1 0 -1.296345 -2.127166 0.214313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075964 0.000000 3 H 1.074266 1.801601 0.000000 4 C 1.389127 2.130230 2.127310 0.000000 5 H 2.121109 2.437463 3.056387 1.075861 0.000000 6 C 2.412326 3.378490 2.705554 1.389178 2.121187 7 H 2.706304 3.757452 2.556890 2.127671 3.056582 8 H 3.378209 4.251292 3.756760 2.129844 2.436813 9 C 3.147158 4.037026 3.447451 2.677557 3.201118 10 H 4.036117 4.999870 4.163075 3.479970 4.044642 11 H 3.449639 4.167053 4.023471 2.778027 2.923945 12 C 2.676794 3.479055 2.776308 2.879135 3.574224 13 H 3.199144 4.041768 2.920666 3.574212 4.424432 14 C 2.021401 2.457218 2.393359 2.676792 3.199154 15 H 2.393355 2.546522 3.107765 2.776301 2.920674 16 H 2.457215 2.630367 2.546523 3.479051 4.041773 6 7 8 9 10 6 C 0.000000 7 H 1.074222 0.000000 8 H 1.076005 1.801597 0.000000 9 C 2.021024 2.391802 2.457424 0.000000 10 H 2.457426 2.543747 2.632801 1.076005 0.000000 11 H 2.391798 3.105339 2.543740 1.074223 1.801596 12 C 2.677557 2.778032 3.479969 1.389178 2.129845 13 H 3.201107 2.923936 4.044633 2.121187 2.436817 14 C 3.147157 3.449643 4.036113 2.412322 3.378207 15 H 3.447444 4.023470 4.163064 2.705548 3.756754 16 H 4.037025 4.167058 4.999866 3.378488 4.251293 11 12 13 14 15 11 H 0.000000 12 C 2.127672 0.000000 13 H 3.056584 1.075861 0.000000 14 C 2.706298 1.389126 2.121109 0.000000 15 H 2.556880 2.127310 3.056389 1.074267 0.000000 16 H 3.757446 2.130231 2.437466 1.075964 1.801601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977291 1.206018 -0.257755 2 1 0 1.300375 2.126113 0.196930 3 1 0 0.822393 1.276995 -1.318424 4 6 0 1.412541 0.000369 0.277635 5 1 0 1.804667 0.001264 1.279489 6 6 0 0.977586 -1.206307 -0.255810 7 1 0 0.823388 -1.279894 -1.316358 8 1 0 1.300902 -2.125176 0.201282 9 6 0 -0.977608 -1.206289 0.255810 10 1 0 -1.300941 -2.125155 -0.201276 11 1 0 -0.823407 -1.279876 1.316358 12 6 0 -1.412542 0.000393 -0.277637 13 1 0 -1.804652 0.001295 -1.279498 14 6 0 -0.977271 1.206032 0.257756 15 1 0 -0.822367 1.277003 1.318425 16 1 0 -1.300337 2.126135 -0.196926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906692 4.0323834 2.4711400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7475572236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321797 A.U. after 9 cycles Convg = 0.8482D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086372 -0.000039107 -0.000046433 2 1 0.000055860 0.000002018 0.000008463 3 1 -0.000024496 -0.000002938 -0.000035449 4 6 0.000065295 -0.000031580 0.000008995 5 1 -0.000028913 0.000006021 -0.000000994 6 6 -0.000109483 0.000097398 -0.000010903 7 1 0.000068022 -0.000044718 0.000010057 8 1 0.000007358 0.000013114 0.000053698 9 6 0.000109460 0.000098030 0.000010579 10 1 -0.000007074 0.000013169 -0.000053359 11 1 -0.000068553 -0.000044945 -0.000009921 12 6 -0.000063857 -0.000031541 -0.000008878 13 1 0.000027915 0.000006046 0.000000625 14 6 0.000087042 -0.000039803 0.000046272 15 1 0.000023817 -0.000002904 0.000035574 16 1 -0.000056020 0.000001741 -0.000008327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109483 RMS 0.000047382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060338 RMS 0.000018955 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03428 0.00755 0.01215 0.02320 0.02461 Eigenvalues --- 0.03312 0.03756 0.04471 0.04880 0.05249 Eigenvalues --- 0.05348 0.05593 0.06247 0.06296 0.06611 Eigenvalues --- 0.10184 0.11138 0.11306 0.12308 0.13223 Eigenvalues --- 0.14139 0.14529 0.14586 0.14907 0.15127 Eigenvalues --- 0.15298 0.15676 0.18095 0.28608 0.28900 Eigenvalues --- 0.30566 0.31206 0.31652 0.32124 0.32669 Eigenvalues --- 0.33749 0.36493 0.36521 0.40392 0.42801 Eigenvalues --- 0.50321 0.51446 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R17 R7 1 -0.36931 0.34609 -0.24731 -0.24678 0.20442 R6 R16 R15 D37 D2 1 0.20411 -0.15268 -0.15207 -0.13698 -0.13690 RFO step: Lambda0=4.608284688D-09 Lambda=-9.60460407D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103949 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 0.00000 0.00000 0.00008 0.00008 2.03335 R2 2.03007 -0.00001 0.00000 -0.00011 -0.00011 2.02996 R3 2.62507 0.00004 0.00000 0.00017 0.00017 2.62524 R4 3.81989 -0.00003 0.00000 -0.00063 -0.00063 3.81927 R5 4.52279 -0.00003 0.00000 -0.00184 -0.00184 4.52094 R6 4.64346 0.00001 0.00000 0.00032 0.00032 4.64378 R7 4.64347 0.00001 0.00000 0.00033 0.00033 4.64380 R8 4.52279 -0.00003 0.00000 -0.00188 -0.00188 4.52091 R9 2.03308 -0.00001 0.00000 -0.00005 -0.00005 2.03303 R10 2.62517 0.00006 0.00000 0.00019 0.00019 2.62536 R11 2.02999 -0.00001 0.00000 -0.00001 -0.00001 2.02998 R12 2.03336 0.00000 0.00000 0.00002 0.00002 2.03337 R13 3.81918 -0.00002 0.00000 0.00030 0.00030 3.81948 R14 4.64386 -0.00001 0.00000 0.00089 0.00089 4.64475 R15 4.51984 0.00002 0.00000 0.00143 0.00143 4.52128 R16 4.51985 0.00002 0.00000 0.00140 0.00140 4.52126 R17 4.64386 -0.00001 0.00000 0.00091 0.00091 4.64477 R18 2.03335 0.00000 0.00000 0.00002 0.00002 2.03337 R19 2.02999 -0.00001 0.00000 -0.00001 -0.00001 2.02998 R20 2.62517 0.00006 0.00000 0.00019 0.00019 2.62536 R21 2.03308 -0.00001 0.00000 -0.00005 -0.00005 2.03303 R22 2.62507 0.00004 0.00000 0.00017 0.00017 2.62524 R23 2.03007 -0.00001 0.00000 -0.00011 -0.00011 2.02996 R24 2.03328 0.00000 0.00000 0.00008 0.00008 2.03335 A1 1.98672 -0.00001 0.00000 -0.00007 -0.00007 1.98664 A2 2.07743 -0.00001 0.00000 -0.00008 -0.00008 2.07735 A3 1.49284 0.00001 0.00000 -0.00023 -0.00023 1.49261 A4 1.51843 0.00003 0.00000 0.00104 0.00104 1.51947 A5 2.07494 0.00000 0.00000 0.00002 0.00002 2.07496 A6 2.14105 0.00000 0.00000 -0.00065 -0.00065 2.14041 A7 1.43644 -0.00001 0.00000 -0.00124 -0.00124 1.43521 A8 1.77693 0.00000 0.00000 0.00043 0.00043 1.77736 A9 1.57832 0.00001 0.00000 0.00104 0.00104 1.57936 A10 2.22167 0.00000 0.00000 0.00033 0.00033 2.22200 A11 0.76064 0.00000 0.00000 0.00009 0.00009 0.76074 A12 2.06279 0.00000 0.00000 0.00006 0.00006 2.06285 A13 2.10342 0.00001 0.00000 0.00018 0.00018 2.10360 A14 2.06284 -0.00001 0.00000 -0.00007 -0.00007 2.06276 A15 2.07551 -0.00005 0.00000 -0.00046 -0.00046 2.07505 A16 2.07667 0.00003 0.00000 0.00030 0.00030 2.07697 A17 1.77796 0.00000 0.00000 -0.00060 -0.00060 1.77736 A18 2.22254 0.00000 0.00000 -0.00068 -0.00068 2.22186 A19 1.58087 -0.00002 0.00000 -0.00131 -0.00131 1.57955 A20 1.98671 0.00000 0.00000 -0.00008 -0.00008 1.98664 A21 1.43357 0.00005 0.00000 0.00155 0.00155 1.43511 A22 2.13976 0.00003 0.00000 0.00066 0.00065 2.14041 A23 1.52065 -0.00001 0.00000 -0.00039 -0.00038 1.52026 A24 1.49147 0.00004 0.00000 0.00134 0.00134 1.49281 A25 0.76084 0.00000 0.00000 -0.00022 -0.00022 0.76062 A26 1.77796 0.00000 0.00000 -0.00060 -0.00060 1.77736 A27 0.76084 0.00000 0.00000 -0.00022 -0.00022 0.76062 A28 1.49147 0.00004 0.00000 0.00133 0.00133 1.49280 A29 2.13975 0.00003 0.00000 0.00068 0.00068 2.14043 A30 1.58087 -0.00002 0.00000 -0.00132 -0.00132 1.57955 A31 1.52065 -0.00001 0.00000 -0.00040 -0.00039 1.52026 A32 1.43356 0.00005 0.00000 0.00157 0.00157 1.43513 A33 2.22254 0.00000 0.00000 -0.00068 -0.00069 2.22185 A34 1.98671 0.00000 0.00000 -0.00007 -0.00007 1.98664 A35 2.07667 0.00003 0.00000 0.00030 0.00030 2.07697 A36 2.07551 -0.00005 0.00000 -0.00046 -0.00046 2.07505 A37 2.06284 -0.00001 0.00000 -0.00007 -0.00007 2.06276 A38 2.10341 0.00001 0.00000 0.00018 0.00018 2.10359 A39 2.06279 0.00000 0.00000 0.00006 0.00006 2.06285 A40 1.77694 0.00000 0.00000 0.00042 0.00042 1.77735 A41 0.76064 0.00000 0.00000 0.00009 0.00009 0.76074 A42 2.22167 0.00000 0.00000 0.00032 0.00032 2.22199 A43 1.43644 -0.00001 0.00000 -0.00121 -0.00121 1.43523 A44 1.51843 0.00003 0.00000 0.00104 0.00104 1.51946 A45 1.57832 0.00001 0.00000 0.00103 0.00103 1.57935 A46 2.14105 0.00000 0.00000 -0.00062 -0.00062 2.14043 A47 1.49284 0.00001 0.00000 -0.00024 -0.00024 1.49260 A48 2.07494 0.00000 0.00000 0.00002 0.00002 2.07496 A49 2.07743 -0.00001 0.00000 -0.00008 -0.00008 2.07735 A50 1.98672 -0.00001 0.00000 -0.00007 -0.00007 1.98665 D1 0.31446 0.00002 0.00000 -0.00032 -0.00032 0.31414 D2 3.10235 0.00002 0.00000 0.00019 0.00019 3.10255 D3 2.87138 0.00000 0.00000 -0.00059 -0.00059 2.87080 D4 -0.62391 0.00000 0.00000 -0.00007 -0.00007 -0.62399 D5 -1.59196 0.00000 0.00000 -0.00120 -0.00120 -1.59315 D6 1.19593 0.00000 0.00000 -0.00069 -0.00069 1.19525 D7 -1.17134 0.00000 0.00000 -0.00063 -0.00063 -1.17198 D8 1.61655 0.00000 0.00000 -0.00012 -0.00012 1.61642 D9 -1.61112 -0.00001 0.00000 -0.00213 -0.00213 -1.61325 D10 1.17677 -0.00001 0.00000 -0.00161 -0.00161 1.17515 D11 -0.96133 0.00002 0.00000 0.00196 0.00196 -0.95937 D12 0.62486 0.00001 0.00000 -0.00060 -0.00060 0.62426 D13 -3.10175 -0.00002 0.00000 -0.00106 -0.00106 -3.10281 D14 -1.19424 0.00000 0.00000 -0.00086 -0.00086 -1.19511 D15 -1.17279 -0.00001 0.00000 -0.00194 -0.00194 -1.17472 D16 -1.61607 0.00001 0.00000 -0.00026 -0.00026 -1.61634 D17 -2.87044 0.00001 0.00000 -0.00006 -0.00006 -2.87050 D18 -0.31388 -0.00002 0.00000 -0.00052 -0.00052 -0.31439 D19 1.59364 0.00000 0.00000 -0.00032 -0.00032 1.59331 D20 1.61509 -0.00002 0.00000 -0.00140 -0.00140 1.61369 D21 1.17180 0.00001 0.00000 0.00028 0.00028 1.17208 D22 0.95734 -0.00001 0.00000 0.00171 0.00171 0.95906 D23 1.59362 0.00000 0.00000 -0.00034 -0.00034 1.59328 D24 -1.19425 0.00000 0.00000 -0.00088 -0.00088 -1.19512 D25 1.17179 0.00001 0.00000 0.00026 0.00026 1.17205 D26 -1.61608 0.00001 0.00000 -0.00028 -0.00028 -1.61635 D27 1.61508 -0.00002 0.00000 -0.00142 -0.00142 1.61366 D28 -1.17279 -0.00001 0.00000 -0.00195 -0.00195 -1.17474 D29 -0.31390 -0.00002 0.00000 -0.00051 -0.00051 -0.31441 D30 -3.10176 -0.00002 0.00000 -0.00105 -0.00105 -3.10281 D31 -2.87047 0.00001 0.00000 -0.00005 -0.00005 -2.87052 D32 0.62485 0.00001 0.00000 -0.00059 -0.00059 0.62426 D33 1.19594 0.00000 0.00000 -0.00067 -0.00068 1.19526 D34 1.17677 -0.00001 0.00000 -0.00160 -0.00160 1.17517 D35 1.61655 0.00000 0.00000 -0.00011 -0.00011 1.61644 D36 -0.62391 0.00000 0.00000 -0.00008 -0.00008 -0.62399 D37 3.10235 0.00002 0.00000 0.00019 0.00019 3.10254 D38 -1.59194 0.00000 0.00000 -0.00119 -0.00119 -1.59312 D39 -1.61110 -0.00001 0.00000 -0.00211 -0.00211 -1.61321 D40 -1.17132 0.00000 0.00000 -0.00062 -0.00062 -1.17194 D41 2.87141 0.00000 0.00000 -0.00059 -0.00059 2.87081 D42 0.31448 0.00002 0.00000 -0.00032 -0.00032 0.31416 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004159 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-4.778968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981441 -1.205923 0.243543 2 1 0 1.299160 -2.125396 -0.216250 3 1 0 0.841137 -1.277938 1.306115 4 6 0 1.408513 0.000570 -0.296743 5 1 0 1.787394 0.000783 -1.303653 6 6 0 0.980107 1.206694 0.243474 7 1 0 0.839942 1.278811 1.306063 8 1 0 1.297242 2.126275 -0.216528 9 6 0 -0.981536 1.205545 -0.243493 10 1 0 -1.299743 2.124739 0.216543 11 1 0 -0.841470 1.277859 -1.306082 12 6 0 -1.408514 -0.001097 0.296694 13 1 0 -1.787364 -0.001362 1.303615 14 6 0 -0.980030 -1.207069 -0.243639 15 1 0 -0.839659 -1.278882 -1.306215 16 1 0 -1.296656 -2.126931 0.216131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 H 1.074211 1.801545 0.000000 4 C 1.389218 2.130298 2.127358 0.000000 5 H 2.121206 2.437510 3.056373 1.075833 0.000000 6 C 2.412617 3.378752 2.705903 1.389280 2.121210 7 H 2.706081 3.757252 2.556749 2.127478 3.056409 8 H 3.378600 4.251672 3.757012 2.130126 2.437172 9 C 3.147326 4.037014 3.448348 2.677150 3.200369 10 H 4.037058 5.000526 4.165182 3.479973 4.043835 11 H 3.448697 4.165594 4.023286 2.777167 2.922645 12 C 2.676997 3.479548 2.776721 2.878856 3.574205 13 H 3.200156 4.043283 2.922100 3.574183 4.424562 14 C 2.021068 2.457393 2.392365 2.677004 3.200183 15 H 2.392380 2.545418 3.106339 2.776745 2.922149 16 H 2.457383 2.631580 2.545390 3.479546 4.043300 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.076014 1.801556 0.000000 9 C 2.021183 2.392545 2.457905 0.000000 10 H 2.457896 2.545762 2.632847 1.076014 0.000000 11 H 2.392558 3.106517 2.545786 1.074217 1.801557 12 C 2.677145 2.777147 3.479975 1.389280 2.130126 13 H 3.200343 2.922600 4.043819 2.121209 2.437172 14 C 3.147327 3.448692 4.037064 2.412615 3.378599 15 H 3.448358 4.023289 4.165196 2.705899 3.757008 16 H 4.037010 4.165583 5.000526 3.378750 4.251671 11 12 13 14 15 11 H 0.000000 12 C 2.127477 0.000000 13 H 3.056410 1.075833 0.000000 14 C 2.706076 1.389218 2.121205 0.000000 15 H 2.556742 2.127357 3.056373 1.074211 0.000000 16 H 3.757248 2.130298 2.437510 1.076005 1.801547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977348 1.206291 -0.256812 2 1 0 1.300701 2.125960 0.198641 3 1 0 0.822664 1.278205 -1.317392 4 6 0 1.412395 0.000060 0.277667 5 1 0 1.804839 0.000089 1.279368 6 6 0 0.977450 -1.206326 -0.256706 7 1 0 0.822990 -1.278544 -1.317304 8 1 0 1.301314 -2.125712 0.198979 9 6 0 -0.977438 -1.206336 0.256709 10 1 0 -1.301283 -2.125726 -0.198980 11 1 0 -0.822992 -1.278549 1.317310 12 6 0 -1.412390 0.000044 -0.277672 13 1 0 -1.804805 0.000068 -1.279385 14 6 0 -0.977365 1.206279 0.256816 15 1 0 -0.822699 1.278193 1.317398 16 1 0 -1.300718 2.125945 -0.198644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899251 4.0327272 2.4710139 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7417981735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322231 A.U. after 9 cycles Convg = 0.8339D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084712 0.000032801 -0.000020288 2 1 0.000027440 0.000029533 0.000008414 3 1 0.000020415 0.000002700 0.000015566 4 6 0.000109328 0.000011765 0.000050199 5 1 -0.000033097 -0.000002983 -0.000024907 6 6 -0.000071357 -0.000048014 -0.000049073 7 1 0.000013148 -0.000012571 0.000009534 8 1 -0.000012712 -0.000013308 0.000016711 9 6 0.000071363 -0.000047573 0.000049443 10 1 0.000012470 -0.000013186 -0.000016905 11 1 -0.000012703 -0.000012522 -0.000009447 12 6 -0.000108957 0.000011599 -0.000050511 13 1 0.000032327 -0.000002952 0.000024610 14 6 0.000084662 0.000032745 0.000020818 15 1 -0.000019790 0.000002571 -0.000015472 16 1 -0.000027826 0.000029395 -0.000008693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109328 RMS 0.000039862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061663 RMS 0.000015808 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03454 0.00753 0.01177 0.02320 0.02532 Eigenvalues --- 0.02756 0.03311 0.04477 0.04741 0.05250 Eigenvalues --- 0.05355 0.05593 0.06199 0.06248 0.06613 Eigenvalues --- 0.10187 0.11137 0.11308 0.12239 0.12924 Eigenvalues --- 0.14016 0.14534 0.14588 0.14873 0.15128 Eigenvalues --- 0.15299 0.15732 0.18096 0.28610 0.28898 Eigenvalues --- 0.30562 0.31204 0.31647 0.32120 0.32667 Eigenvalues --- 0.33760 0.36493 0.36522 0.40390 0.42745 Eigenvalues --- 0.50322 0.51429 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R17 R7 1 0.37818 -0.33572 0.25323 0.25272 -0.20119 R6 R16 R15 D37 D2 1 -0.20094 0.15393 0.15334 0.13286 0.13275 RFO step: Lambda0=7.092586934D-12 Lambda=-2.45622582D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014257 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00002 0.00000 -0.00003 -0.00003 2.03332 R2 2.02996 0.00001 0.00000 0.00003 0.00003 2.02999 R3 2.62524 -0.00004 0.00000 -0.00005 -0.00005 2.62519 R4 3.81927 -0.00001 0.00000 -0.00077 -0.00077 3.81850 R5 4.52094 0.00000 0.00000 -0.00037 -0.00037 4.52057 R6 4.64378 0.00000 0.00000 -0.00032 -0.00032 4.64346 R7 4.64380 0.00000 0.00000 -0.00032 -0.00032 4.64348 R8 4.52091 0.00001 0.00000 -0.00037 -0.00037 4.52055 R9 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R10 2.62536 -0.00006 0.00000 -0.00006 -0.00006 2.62530 R11 2.02998 0.00001 0.00000 0.00004 0.00004 2.03001 R12 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 R13 3.81948 -0.00001 0.00000 -0.00066 -0.00066 3.81882 R14 4.64475 -0.00001 0.00000 -0.00051 -0.00051 4.64424 R15 4.52128 0.00000 0.00000 -0.00028 -0.00028 4.52099 R16 4.52126 0.00000 0.00000 -0.00028 -0.00028 4.52098 R17 4.64477 -0.00001 0.00000 -0.00051 -0.00051 4.64426 R18 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 R19 2.02998 0.00001 0.00000 0.00003 0.00003 2.03001 R20 2.62536 -0.00006 0.00000 -0.00006 -0.00006 2.62530 R21 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R22 2.62524 -0.00004 0.00000 -0.00005 -0.00005 2.62519 R23 2.02996 0.00001 0.00000 0.00003 0.00003 2.02999 R24 2.03335 -0.00002 0.00000 -0.00003 -0.00003 2.03332 A1 1.98664 0.00001 0.00000 -0.00005 -0.00005 1.98660 A2 2.07735 -0.00003 0.00000 -0.00019 -0.00019 2.07716 A3 1.49261 0.00001 0.00000 0.00025 0.00025 1.49286 A4 1.51947 0.00002 0.00000 0.00018 0.00018 1.51966 A5 2.07496 0.00000 0.00000 -0.00009 -0.00009 2.07487 A6 2.14041 0.00001 0.00000 0.00023 0.00023 2.14064 A7 1.43521 0.00001 0.00000 0.00022 0.00022 1.43542 A8 1.77736 0.00001 0.00000 0.00018 0.00018 1.77754 A9 1.57936 0.00000 0.00000 0.00007 0.00007 1.57943 A10 2.22200 0.00000 0.00000 0.00019 0.00019 2.22219 A11 0.76074 0.00000 0.00000 0.00005 0.00005 0.76078 A12 2.06285 0.00001 0.00000 0.00007 0.00007 2.06292 A13 2.10360 -0.00004 0.00000 -0.00032 -0.00032 2.10328 A14 2.06276 0.00002 0.00000 0.00010 0.00010 2.06286 A15 2.07505 -0.00001 0.00000 -0.00011 -0.00011 2.07495 A16 2.07697 0.00000 0.00000 -0.00007 -0.00007 2.07689 A17 1.77736 0.00001 0.00000 0.00016 0.00016 1.77753 A18 2.22186 0.00001 0.00000 0.00020 0.00020 2.22206 A19 1.57955 0.00000 0.00000 0.00004 0.00004 1.57960 A20 1.98664 0.00001 0.00000 -0.00004 -0.00004 1.98659 A21 1.43511 0.00001 0.00000 0.00022 0.00022 1.43534 A22 2.14041 0.00000 0.00000 0.00022 0.00022 2.14063 A23 1.52026 -0.00001 0.00000 -0.00004 -0.00004 1.52023 A24 1.49281 0.00001 0.00000 0.00013 0.00013 1.49294 A25 0.76062 0.00000 0.00000 0.00006 0.00006 0.76068 A26 1.77736 0.00001 0.00000 0.00016 0.00016 1.77752 A27 0.76062 0.00000 0.00000 0.00006 0.00006 0.76068 A28 1.49280 0.00001 0.00000 0.00013 0.00013 1.49293 A29 2.14043 0.00000 0.00000 0.00022 0.00022 2.14064 A30 1.57955 0.00000 0.00000 0.00004 0.00004 1.57959 A31 1.52026 -0.00001 0.00000 -0.00003 -0.00003 1.52022 A32 1.43513 0.00001 0.00000 0.00022 0.00022 1.43535 A33 2.22185 0.00001 0.00000 0.00020 0.00020 2.22206 A34 1.98664 0.00001 0.00000 -0.00005 -0.00005 1.98660 A35 2.07697 0.00000 0.00000 -0.00007 -0.00007 2.07689 A36 2.07505 -0.00001 0.00000 -0.00011 -0.00011 2.07495 A37 2.06276 0.00002 0.00000 0.00010 0.00010 2.06286 A38 2.10359 -0.00004 0.00000 -0.00032 -0.00032 2.10328 A39 2.06285 0.00001 0.00000 0.00007 0.00007 2.06292 A40 1.77735 0.00001 0.00000 0.00018 0.00018 1.77754 A41 0.76074 0.00000 0.00000 0.00005 0.00005 0.76078 A42 2.22199 0.00000 0.00000 0.00019 0.00019 2.22219 A43 1.43523 0.00001 0.00000 0.00021 0.00021 1.43544 A44 1.51946 0.00002 0.00000 0.00019 0.00019 1.51965 A45 1.57935 0.00000 0.00000 0.00007 0.00007 1.57942 A46 2.14043 0.00001 0.00000 0.00023 0.00023 2.14065 A47 1.49260 0.00001 0.00000 0.00025 0.00025 1.49285 A48 2.07496 0.00000 0.00000 -0.00009 -0.00009 2.07487 A49 2.07735 -0.00003 0.00000 -0.00019 -0.00019 2.07716 A50 1.98665 0.00001 0.00000 -0.00005 -0.00005 1.98660 D1 0.31414 0.00002 0.00000 0.00058 0.00058 0.31472 D2 3.10255 0.00000 0.00000 0.00014 0.00014 3.10269 D3 2.87080 0.00000 0.00000 -0.00004 -0.00004 2.87075 D4 -0.62399 -0.00002 0.00000 -0.00048 -0.00048 -0.62447 D5 -1.59315 0.00001 0.00000 0.00025 0.00025 -1.59290 D6 1.19525 -0.00001 0.00000 -0.00019 -0.00019 1.19506 D7 -1.17198 0.00000 0.00000 0.00025 0.00025 -1.17173 D8 1.61642 -0.00001 0.00000 -0.00019 -0.00019 1.61623 D9 -1.61325 0.00001 0.00000 0.00033 0.00033 -1.61292 D10 1.17515 0.00000 0.00000 -0.00011 -0.00011 1.17504 D11 -0.95937 -0.00003 0.00000 -0.00021 -0.00021 -0.95957 D12 0.62426 0.00001 0.00000 0.00047 0.00047 0.62473 D13 -3.10281 0.00000 0.00000 0.00004 0.00004 -3.10277 D14 -1.19511 0.00001 0.00000 0.00020 0.00020 -1.19491 D15 -1.17472 0.00000 0.00000 0.00009 0.00009 -1.17464 D16 -1.61634 0.00002 0.00000 0.00021 0.00021 -1.61612 D17 -2.87050 0.00000 0.00000 0.00002 0.00002 -2.87048 D18 -0.31439 -0.00001 0.00000 -0.00041 -0.00041 -0.31480 D19 1.59331 0.00000 0.00000 -0.00025 -0.00025 1.59306 D20 1.61369 -0.00002 0.00000 -0.00036 -0.00036 1.61334 D21 1.17208 0.00000 0.00000 -0.00023 -0.00023 1.17185 D22 0.95906 0.00003 0.00000 0.00021 0.00021 0.95927 D23 1.59328 0.00000 0.00000 -0.00024 -0.00024 1.59304 D24 -1.19512 0.00001 0.00000 0.00020 0.00020 -1.19492 D25 1.17205 0.00000 0.00000 -0.00022 -0.00022 1.17182 D26 -1.61635 0.00002 0.00000 0.00022 0.00022 -1.61614 D27 1.61366 -0.00002 0.00000 -0.00035 -0.00035 1.61331 D28 -1.17474 0.00000 0.00000 0.00009 0.00009 -1.17465 D29 -0.31441 -0.00001 0.00000 -0.00040 -0.00040 -0.31481 D30 -3.10281 0.00000 0.00000 0.00004 0.00004 -3.10277 D31 -2.87052 0.00000 0.00000 0.00002 0.00002 -2.87050 D32 0.62426 0.00001 0.00000 0.00047 0.00047 0.62473 D33 1.19526 -0.00001 0.00000 -0.00019 -0.00019 1.19507 D34 1.17517 0.00000 0.00000 -0.00011 -0.00011 1.17506 D35 1.61644 -0.00001 0.00000 -0.00020 -0.00020 1.61625 D36 -0.62399 -0.00002 0.00000 -0.00048 -0.00048 -0.62447 D37 3.10254 0.00000 0.00000 0.00014 0.00014 3.10268 D38 -1.59312 0.00001 0.00000 0.00024 0.00024 -1.59288 D39 -1.61321 0.00001 0.00000 0.00032 0.00032 -1.61289 D40 -1.17194 0.00000 0.00000 0.00024 0.00024 -1.17170 D41 2.87081 0.00000 0.00000 -0.00005 -0.00005 2.87076 D42 0.31416 0.00002 0.00000 0.00058 0.00058 0.31473 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-1.228026D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0211 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3924 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4574 -DE/DX = 0.0 ! ! R7 R(2,14) 2.4574 -DE/DX = 0.0 ! ! R8 R(3,14) 2.3924 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R11 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,8) 1.076 -DE/DX = 0.0 ! ! R13 R(6,9) 2.0212 -DE/DX = 0.0 ! ! R14 R(6,10) 2.4579 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3926 -DE/DX = 0.0 ! ! R16 R(7,9) 2.3925 -DE/DX = 0.0 ! ! R17 R(8,9) 2.4579 -DE/DX = 0.0 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R20 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R21 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R24 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8263 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0234 -DE/DX = 0.0 ! ! A3 A(2,1,15) 85.5204 -DE/DX = 0.0 ! ! A4 A(2,1,16) 87.0593 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.8864 -DE/DX = 0.0 ! ! A6 A(3,1,15) 122.6362 -DE/DX = 0.0 ! ! A7 A(3,1,16) 82.2313 -DE/DX = 0.0 ! ! A8 A(4,1,14) 101.8352 -DE/DX = 0.0 ! ! A9 A(4,1,15) 90.4905 -DE/DX = 0.0 ! ! A10 A(4,1,16) 127.3115 -DE/DX = 0.0 ! ! A11 A(15,1,16) 43.587 -DE/DX = 0.0 ! ! A12 A(1,4,5) 118.1925 -DE/DX = 0.0 ! ! A13 A(1,4,6) 120.5273 -DE/DX = 0.0 ! ! A14 A(5,4,6) 118.1877 -DE/DX = 0.0 ! ! A15 A(4,6,7) 118.8918 -DE/DX = 0.0 ! ! A16 A(4,6,8) 119.0013 -DE/DX = 0.0 ! ! A17 A(4,6,9) 101.8355 -DE/DX = 0.0 ! ! A18 A(4,6,10) 127.3033 -DE/DX = 0.0 ! ! A19 A(4,6,11) 90.5018 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.826 -DE/DX = 0.0 ! ! A21 A(7,6,10) 82.226 -DE/DX = 0.0 ! ! A22 A(7,6,11) 122.6365 -DE/DX = 0.0 ! ! A23 A(8,6,10) 87.1047 -DE/DX = 0.0 ! ! A24 A(8,6,11) 85.5319 -DE/DX = 0.0 ! ! A25 A(10,6,11) 43.5805 -DE/DX = 0.0 ! ! A26 A(6,9,12) 101.8352 -DE/DX = 0.0 ! ! A27 A(7,9,8) 43.5805 -DE/DX = 0.0 ! ! A28 A(7,9,10) 85.5312 -DE/DX = 0.0 ! ! A29 A(7,9,11) 122.6374 -DE/DX = 0.0 ! ! A30 A(7,9,12) 90.5014 -DE/DX = 0.0 ! ! A31 A(8,9,10) 87.1042 -DE/DX = 0.0 ! ! A32 A(8,9,11) 82.2269 -DE/DX = 0.0 ! ! A33 A(8,9,12) 127.3029 -DE/DX = 0.0 ! ! A34 A(10,9,11) 113.8261 -DE/DX = 0.0 ! ! A35 A(10,9,12) 119.0013 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.8918 -DE/DX = 0.0 ! ! A37 A(9,12,13) 118.1876 -DE/DX = 0.0 ! ! A38 A(9,12,14) 120.5271 -DE/DX = 0.0 ! ! A39 A(13,12,14) 118.1924 -DE/DX = 0.0 ! ! A40 A(1,14,12) 101.8348 -DE/DX = 0.0 ! ! A41 A(2,14,3) 43.587 -DE/DX = 0.0 ! ! A42 A(2,14,12) 127.3109 -DE/DX = 0.0 ! ! A43 A(2,14,15) 82.2324 -DE/DX = 0.0 ! ! A44 A(2,14,16) 87.0588 -DE/DX = 0.0 ! ! A45 A(3,14,12) 90.49 -DE/DX = 0.0 ! ! A46 A(3,14,15) 122.6374 -DE/DX = 0.0 ! ! A47 A(3,14,16) 85.5196 -DE/DX = 0.0 ! ! A48 A(12,14,15) 118.8863 -DE/DX = 0.0 ! ! A49 A(12,14,16) 119.0234 -DE/DX = 0.0 ! ! A50 A(15,14,16) 113.8264 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 17.9992 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7628 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.4845 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.7519 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.281 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4826 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -67.1493 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 92.6143 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -92.4322 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 67.3314 -DE/DX = 0.0 ! ! D11 D(4,1,14,12) -54.9678 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) 35.7677 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) -177.778 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) -68.4745 -DE/DX = 0.0 ! ! D15 D(1,4,6,10) -67.3066 -DE/DX = 0.0 ! ! D16 D(1,4,6,11) -92.6092 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -164.4678 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -18.0135 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 91.29 -DE/DX = 0.0 ! ! D20 D(5,4,6,10) 92.4579 -DE/DX = 0.0 ! ! D21 D(5,4,6,11) 67.1553 -DE/DX = 0.0 ! ! D22 D(4,6,9,12) 54.9499 -DE/DX = 0.0 ! ! D23 D(6,9,12,13) 91.2882 -DE/DX = 0.0 ! ! D24 D(6,9,12,14) -68.4755 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) 67.1533 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) -92.6103 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) 92.4559 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) -67.3077 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -18.0144 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -177.778 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) -164.4689 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 35.7675 -DE/DX = 0.0 ! ! D33 D(9,12,14,1) 68.4834 -DE/DX = 0.0 ! ! D34 D(9,12,14,2) 67.3325 -DE/DX = 0.0 ! ! D35 D(9,12,14,3) 92.6153 -DE/DX = 0.0 ! ! D36 D(9,12,14,15) -35.7519 -DE/DX = 0.0 ! ! D37 D(9,12,14,16) 177.7626 -DE/DX = 0.0 ! ! D38 D(13,12,14,1) -91.2792 -DE/DX = 0.0 ! ! D39 D(13,12,14,2) -92.4302 -DE/DX = 0.0 ! ! D40 D(13,12,14,3) -67.1473 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 164.4854 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 17.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981441 -1.205923 0.243543 2 1 0 1.299160 -2.125396 -0.216250 3 1 0 0.841137 -1.277938 1.306115 4 6 0 1.408513 0.000570 -0.296743 5 1 0 1.787394 0.000783 -1.303653 6 6 0 0.980107 1.206694 0.243474 7 1 0 0.839942 1.278811 1.306063 8 1 0 1.297242 2.126275 -0.216528 9 6 0 -0.981536 1.205545 -0.243493 10 1 0 -1.299743 2.124739 0.216543 11 1 0 -0.841470 1.277859 -1.306082 12 6 0 -1.408514 -0.001097 0.296694 13 1 0 -1.787364 -0.001362 1.303615 14 6 0 -0.980030 -1.207069 -0.243639 15 1 0 -0.839659 -1.278882 -1.306215 16 1 0 -1.296656 -2.126931 0.216131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 H 1.074211 1.801545 0.000000 4 C 1.389218 2.130298 2.127358 0.000000 5 H 2.121206 2.437510 3.056373 1.075833 0.000000 6 C 2.412617 3.378752 2.705903 1.389280 2.121210 7 H 2.706081 3.757252 2.556749 2.127478 3.056409 8 H 3.378600 4.251672 3.757012 2.130126 2.437172 9 C 3.147326 4.037014 3.448348 2.677150 3.200369 10 H 4.037058 5.000526 4.165182 3.479973 4.043835 11 H 3.448697 4.165594 4.023286 2.777167 2.922645 12 C 2.676997 3.479548 2.776721 2.878856 3.574205 13 H 3.200156 4.043283 2.922100 3.574183 4.424562 14 C 2.021068 2.457393 2.392365 2.677004 3.200183 15 H 2.392380 2.545418 3.106339 2.776745 2.922149 16 H 2.457383 2.631580 2.545390 3.479546 4.043300 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.076014 1.801556 0.000000 9 C 2.021183 2.392545 2.457905 0.000000 10 H 2.457896 2.545762 2.632847 1.076014 0.000000 11 H 2.392558 3.106517 2.545786 1.074217 1.801557 12 C 2.677145 2.777147 3.479975 1.389280 2.130126 13 H 3.200343 2.922600 4.043819 2.121209 2.437172 14 C 3.147327 3.448692 4.037064 2.412615 3.378599 15 H 3.448358 4.023289 4.165196 2.705899 3.757008 16 H 4.037010 4.165583 5.000526 3.378750 4.251671 11 12 13 14 15 11 H 0.000000 12 C 2.127477 0.000000 13 H 3.056410 1.075833 0.000000 14 C 2.706076 1.389218 2.121205 0.000000 15 H 2.556742 2.127357 3.056373 1.074211 0.000000 16 H 3.757248 2.130298 2.437510 1.076005 1.801547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977348 1.206291 -0.256812 2 1 0 1.300701 2.125960 0.198641 3 1 0 0.822664 1.278205 -1.317392 4 6 0 1.412395 0.000060 0.277667 5 1 0 1.804839 0.000089 1.279368 6 6 0 0.977450 -1.206326 -0.256706 7 1 0 0.822990 -1.278544 -1.317304 8 1 0 1.301314 -2.125712 0.198979 9 6 0 -0.977438 -1.206336 0.256709 10 1 0 -1.301283 -2.125726 -0.198980 11 1 0 -0.822992 -1.278549 1.317310 12 6 0 -1.412390 0.000044 -0.277672 13 1 0 -1.804805 0.000068 -1.279385 14 6 0 -0.977365 1.206279 0.256816 15 1 0 -0.822699 1.278193 1.317398 16 1 0 -1.300718 2.125945 -0.198644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899251 4.0327272 2.4710139 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10046 -1.03224 -0.95517 -0.87205 Alpha occ. eigenvalues -- -0.76458 -0.74762 -0.65468 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50792 -0.50746 -0.50304 Alpha occ. eigenvalues -- -0.47898 -0.33693 -0.28111 Alpha virt. eigenvalues -- 0.14427 0.20654 0.28000 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32789 0.33098 0.34107 0.37752 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41866 0.53038 0.53982 Alpha virt. eigenvalues -- 0.57315 0.57367 0.88004 0.88832 0.89373 Alpha virt. eigenvalues -- 0.93602 0.97941 0.98268 1.06953 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09157 1.12156 1.14675 1.20023 Alpha virt. eigenvalues -- 1.26110 1.28958 1.29588 1.31542 1.33182 Alpha virt. eigenvalues -- 1.34298 1.38374 1.40630 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48856 1.61278 1.62763 1.67666 Alpha virt. eigenvalues -- 1.77734 1.95795 2.00045 2.28240 2.30782 Alpha virt. eigenvalues -- 2.75362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372865 0.387645 0.397099 0.438488 -0.042362 -0.112734 2 H 0.387645 0.471735 -0.024072 -0.044476 -0.002375 0.003379 3 H 0.397099 -0.024072 0.474322 -0.049729 0.002272 0.000561 4 C 0.438488 -0.044476 -0.049729 5.303667 0.407689 0.438470 5 H -0.042362 -0.002375 0.002272 0.407689 0.468660 -0.042362 6 C -0.112734 0.003379 0.000561 0.438470 -0.042362 5.372684 7 H 0.000562 -0.000042 0.001851 -0.049713 0.002272 0.397089 8 H 0.003382 -0.000062 -0.000042 -0.044509 -0.002378 0.387649 9 C -0.018434 0.000187 0.000460 -0.055721 0.000218 0.093369 10 H 0.000187 0.000000 -0.000011 0.001082 -0.000016 -0.010518 11 H 0.000460 -0.000011 -0.000005 -0.006379 0.000396 -0.020968 12 C -0.055748 0.001083 -0.006387 -0.052653 0.000010 -0.055722 13 H 0.000217 -0.000016 0.000397 0.000010 0.000004 0.000218 14 C 0.093248 -0.010533 -0.020977 -0.055746 0.000217 -0.018434 15 H -0.020976 -0.000562 0.000958 -0.006386 0.000397 0.000460 16 H -0.010534 -0.000292 -0.000562 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000562 0.003382 -0.018434 0.000187 0.000460 -0.055748 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001083 3 H 0.001851 -0.000042 0.000460 -0.000011 -0.000005 -0.006387 4 C -0.049713 -0.044509 -0.055721 0.001082 -0.006379 -0.052653 5 H 0.002272 -0.002378 0.000218 -0.000016 0.000396 0.000010 6 C 0.397089 0.387649 0.093369 -0.010518 -0.020968 -0.055722 7 H 0.474326 -0.024074 -0.020969 -0.000561 0.000957 -0.006380 8 H -0.024074 0.471786 -0.010517 -0.000290 -0.000561 0.001082 9 C -0.020969 -0.010517 5.372684 0.387649 0.397089 0.438470 10 H -0.000561 -0.000290 0.387649 0.471786 -0.024074 -0.044509 11 H 0.000957 -0.000561 0.397089 -0.024074 0.474325 -0.049713 12 C -0.006380 0.001082 0.438470 -0.044509 -0.049713 5.303670 13 H 0.000396 -0.000016 -0.042362 -0.002378 0.002272 0.407689 14 C 0.000460 0.000187 -0.112735 0.003382 0.000562 0.438489 15 H -0.000005 -0.000011 0.000560 -0.000042 0.001851 -0.049729 16 H -0.000011 0.000000 0.003380 -0.000062 -0.000042 -0.044476 13 14 15 16 1 C 0.000217 0.093248 -0.020976 -0.010534 2 H -0.000016 -0.010533 -0.000562 -0.000292 3 H 0.000397 -0.020977 0.000958 -0.000562 4 C 0.000010 -0.055746 -0.006386 0.001083 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000218 -0.018434 0.000460 0.000187 7 H 0.000396 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042362 -0.112735 0.000560 0.003380 10 H -0.002378 0.003382 -0.000042 -0.000062 11 H 0.002272 0.000562 0.001851 -0.000042 12 C 0.407689 0.438489 -0.049729 -0.044476 13 H 0.468661 -0.042362 0.002272 -0.002375 14 C -0.042362 5.372865 0.397099 0.387644 15 H 0.002272 0.397099 0.474321 -0.024072 16 H -0.002375 0.387644 -0.024072 0.471735 Mulliken atomic charges: 1 1 C -0.433366 2 H 0.218412 3 H 0.223864 4 C -0.225176 5 H 0.207374 6 C -0.433328 7 H 0.223844 8 H 0.218375 9 C -0.433327 10 H 0.218376 11 H 0.223843 12 C -0.225175 13 H 0.207373 14 C -0.433365 15 H 0.223863 16 H 0.218413 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008910 4 C -0.017802 6 C 0.008891 9 C 0.008892 12 C -0.017802 14 C 0.008911 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3712 YY= -35.6400 ZZ= -36.8767 XY= -0.0001 XZ= 2.0278 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4086 YY= 3.3226 ZZ= 2.0860 XY= -0.0001 XZ= 2.0278 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0079 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0047 XXZ= 0.0002 XZZ= -0.0001 YZZ= -0.0010 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7198 YYYY= -308.2723 ZZZZ= -86.4902 XXXY= -0.0003 XXXZ= 13.2583 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.6568 ZZZY= 0.0000 XXYY= -111.5077 XXZZ= -73.4750 YYZZ= -68.8266 XXYZ= 0.0000 YYXZ= 4.0297 ZZXY= 0.0000 N-N= 2.317417981735D+02 E-N=-1.001824124447D+03 KE= 2.312259303198D+02 1|1|UNPC-CHWS-LAP79|FTS|RHF|3-21G|C6H10|RR1210|25-Oct-2012|0||# opt=(t s,modredundant) hf/3-21g||Chair TS optimisation 3||0,1|C,0.9814408474, -1.2059229145,0.2435434787|H,1.2991595985,-2.1253961717,-0.2162503268| H,0.8411368323,-1.2779376736,1.3061145044|C,1.4085129822,0.0005702644, -0.2967432553|H,1.7873936261,0.0007830826,-1.3036528068|C,0.980107164, 1.2066936969,0.2434742206|H,0.8399420406,1.2788110513,1.3060631485|H,1 .2972415297,2.126275267,-0.2165281501|C,-0.9815357533,1.205545291,-0.2 434928313|H,-1.2997434396,2.1247391343,0.2165428682|H,-0.8414701897,1. 2778586102,-1.3060816444|C,-1.4085142829,-0.0010974231,0.296694184|H,- 1.7873642977,-0.0013624423,1.3036153544|C,-0.9800304336,-1.2070688641, -0.2436391316|H,-0.8396592246,-1.2788822848,-1.3062149463|H,-1.2966559 993,-2.1269306235,0.2161313338||Version=EM64W-G09RevC.01|State=1-A|HF= -231.6193222|RMSD=8.339e-009|RMSF=3.986e-005|Dipole=0.0000028,-0.00024 11,-0.0000008|Quadrupole=-4.0608495,2.4702772,1.5905723,-0.0038204,-1. 4318181,-0.0008293|PG=C01 [X(C6H10)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 13:07:20 2012.