Entering Link 1 = C:\G09W\l1.exe PID= 2348. 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 07-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Chair_TS\Chair_TS_DFT_6_31G_opt.chk -------------------------------------------- # opt=(tight,ts,modredundant) b3lyp/6-31g(d) -------------------------------------------- 1/5=1,7=10,14=-1,18=120,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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=1,7=10,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,7=10,14=-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 DFT 6-31G optimisation ------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.41267 0. -0.27734 C -0.97675 -1.20624 0.2567 H -1.80374 -0.00002 -1.27962 H -0.82203 -1.2783 1.31728 H -1.30096 -2.12571 -0.19851 C -0.97675 1.20625 0.25667 H -1.30097 2.12571 -0.19856 H -0.82203 1.27834 1.31725 C 1.41255 -0.00001 0.27739 C 0.97684 -1.20626 -0.25676 H 1.80287 -0.00003 1.27997 H 0.82243 -1.27829 -1.31738 H 1.30075 -2.12572 0.19867 C 0.97686 1.20626 -0.25674 H 1.30078 2.1257 0.19872 H 0.82245 1.27832 -1.31735 The following ModRedundant input section has been read: B 6 14 D B 2 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 estimate D2E/DX2 ! ! R2 R(1,3) 1.0759 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(2,4) 1.0742 estimate D2E/DX2 ! ! R5 R(2,5) 1.076 estimate D2E/DX2 ! ! R6 R(2,10) 2.0199 calc D2E/DXDY, step= 0.0026 ! ! R7 R(2,12) 2.3916 estimate D2E/DX2 ! ! R8 R(2,13) 2.4568 estimate D2E/DX2 ! ! R9 R(4,10) 2.3914 estimate D2E/DX2 ! ! R10 R(5,10) 2.4571 estimate D2E/DX2 ! ! R11 R(6,7) 1.076 estimate D2E/DX2 ! ! R12 R(6,8) 1.0742 estimate D2E/DX2 ! ! R13 R(6,14) 2.0199 calc D2E/DXDY, step= 0.0026 ! ! R14 R(6,15) 2.4568 estimate D2E/DX2 ! ! R15 R(6,16) 2.3916 estimate D2E/DX2 ! ! R16 R(7,14) 2.4571 estimate D2E/DX2 ! ! R17 R(8,14) 2.3914 estimate D2E/DX2 ! ! R18 R(9,10) 1.3893 estimate D2E/DX2 ! ! R19 R(9,11) 1.0759 estimate D2E/DX2 ! ! R20 R(9,14) 1.3893 estimate D2E/DX2 ! ! R21 R(10,12) 1.0742 estimate D2E/DX2 ! ! R22 R(10,13) 1.076 estimate D2E/DX2 ! ! R23 R(14,15) 1.076 estimate D2E/DX2 ! ! R24 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1724 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.5056 estimate D2E/DX2 ! ! A3 A(3,1,6) 118.1728 estimate D2E/DX2 ! ! A4 A(1,2,4) 118.8772 estimate D2E/DX2 ! ! A5 A(1,2,5) 118.9972 estimate D2E/DX2 ! ! A6 A(1,2,10) 101.8737 estimate D2E/DX2 ! ! A7 A(1,2,12) 90.5277 estimate D2E/DX2 ! ! A8 A(1,2,13) 127.3531 estimate D2E/DX2 ! ! A9 A(4,2,5) 113.8133 estimate D2E/DX2 ! ! A10 A(4,2,12) 122.6443 estimate D2E/DX2 ! ! A11 A(4,2,13) 82.2236 estimate D2E/DX2 ! ! A12 A(5,2,12) 85.5545 estimate D2E/DX2 ! ! A13 A(5,2,13) 87.106 estimate D2E/DX2 ! ! A14 A(12,2,13) 43.5976 estimate D2E/DX2 ! ! A15 A(1,6,7) 118.997 estimate D2E/DX2 ! ! A16 A(1,6,8) 118.8771 estimate D2E/DX2 ! ! A17 A(1,6,14) 101.8743 estimate D2E/DX2 ! ! A18 A(1,6,15) 127.3534 estimate D2E/DX2 ! ! A19 A(1,6,16) 90.5293 estimate D2E/DX2 ! ! A20 A(7,6,8) 113.8137 estimate D2E/DX2 ! ! A21 A(7,6,15) 87.1081 estimate D2E/DX2 ! ! A22 A(7,6,16) 85.5543 estimate D2E/DX2 ! ! A23 A(8,6,15) 82.2212 estimate D2E/DX2 ! ! A24 A(8,6,16) 122.6427 estimate D2E/DX2 ! ! A25 A(15,6,16) 43.5977 estimate D2E/DX2 ! ! A26 A(10,9,11) 118.1666 estimate D2E/DX2 ! ! A27 A(10,9,14) 120.5092 estimate D2E/DX2 ! ! A28 A(11,9,14) 118.1672 estimate D2E/DX2 ! ! A29 A(2,10,9) 101.8635 estimate D2E/DX2 ! ! A30 A(4,10,5) 43.5955 estimate D2E/DX2 ! ! A31 A(4,10,9) 90.5161 estimate D2E/DX2 ! ! A32 A(4,10,12) 122.6657 estimate D2E/DX2 ! ! A33 A(4,10,13) 85.5323 estimate D2E/DX2 ! ! A34 A(5,10,9) 127.3385 estimate D2E/DX2 ! ! A35 A(5,10,12) 82.2449 estimate D2E/DX2 ! ! A36 A(5,10,13) 87.0917 estimate D2E/DX2 ! ! A37 A(9,10,12) 118.8753 estimate D2E/DX2 ! ! A38 A(9,10,13) 118.9988 estimate D2E/DX2 ! ! A39 A(12,10,13) 113.8204 estimate D2E/DX2 ! ! A40 A(6,14,9) 101.8641 estimate D2E/DX2 ! ! A41 A(7,14,8) 43.5956 estimate D2E/DX2 ! ! A42 A(7,14,9) 127.3387 estimate D2E/DX2 ! ! A43 A(7,14,15) 87.0937 estimate D2E/DX2 ! ! A44 A(7,14,16) 82.2426 estimate D2E/DX2 ! ! A45 A(8,14,9) 90.5177 estimate D2E/DX2 ! ! A46 A(8,14,15) 85.532 estimate D2E/DX2 ! ! A47 A(8,14,16) 122.6641 estimate D2E/DX2 ! ! A48 A(9,14,15) 118.9985 estimate D2E/DX2 ! ! A49 A(9,14,16) 118.8753 estimate D2E/DX2 ! ! A50 A(15,14,16) 113.8208 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -164.5746 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -18.1821 estimate D2E/DX2 ! ! D3 D(3,1,2,10) 91.1688 estimate D2E/DX2 ! ! D4 D(3,1,2,12) 67.027 estimate D2E/DX2 ! ! D5 D(3,1,2,13) 92.3308 estimate D2E/DX2 ! ! D6 D(6,1,2,4) 35.8426 estimate D2E/DX2 ! ! D7 D(6,1,2,5) -177.7648 estimate D2E/DX2 ! ! D8 D(6,1,2,10) -68.414 estimate D2E/DX2 ! ! D9 D(6,1,2,12) -92.5557 estimate D2E/DX2 ! ! D10 D(6,1,2,13) -67.2519 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 177.7649 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -35.8424 estimate D2E/DX2 ! ! D13 D(2,1,6,14) 68.4125 estimate D2E/DX2 ! ! D14 D(2,1,6,15) 67.2488 estimate D2E/DX2 ! ! D15 D(2,1,6,16) 92.5551 estimate D2E/DX2 ! ! D16 D(3,1,6,7) 18.1822 estimate D2E/DX2 ! ! D17 D(3,1,6,8) 164.575 estimate D2E/DX2 ! ! D18 D(3,1,6,14) -91.1702 estimate D2E/DX2 ! ! D19 D(3,1,6,15) -92.3338 estimate D2E/DX2 ! ! D20 D(3,1,6,16) -67.0276 estimate D2E/DX2 ! ! D21 D(1,2,10,9) 54.955 estimate D2E/DX2 ! ! D22 D(1,6,14,9) -54.9518 estimate D2E/DX2 ! ! D23 D(11,9,10,2) 91.1261 estimate D2E/DX2 ! ! D24 D(11,9,10,4) 66.9806 estimate D2E/DX2 ! ! D25 D(11,9,10,5) 92.283 estimate D2E/DX2 ! ! D26 D(11,9,10,12) -164.6038 estimate D2E/DX2 ! ! D27 D(11,9,10,13) -18.1966 estimate D2E/DX2 ! ! D28 D(14,9,10,2) -68.4313 estimate D2E/DX2 ! ! D29 D(14,9,10,4) -92.5768 estimate D2E/DX2 ! ! D30 D(14,9,10,5) -67.2744 estimate D2E/DX2 ! ! D31 D(14,9,10,12) 35.8388 estimate D2E/DX2 ! ! D32 D(14,9,10,13) -177.754 estimate D2E/DX2 ! ! D33 D(10,9,14,6) 68.4298 estimate D2E/DX2 ! ! D34 D(10,9,14,7) 67.2713 estimate D2E/DX2 ! ! D35 D(10,9,14,8) 92.5762 estimate D2E/DX2 ! ! D36 D(10,9,14,15) 177.754 estimate D2E/DX2 ! ! D37 D(10,9,14,16) -35.8385 estimate D2E/DX2 ! ! D38 D(11,9,14,6) -91.1275 estimate D2E/DX2 ! ! D39 D(11,9,14,7) -92.286 estimate D2E/DX2 ! ! D40 D(11,9,14,8) -66.9811 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 18.1967 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 164.6042 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.412671 -0.000001 -0.277335 2 6 0 -0.976751 -1.206241 0.256698 3 1 0 -1.803737 -0.000017 -1.279620 4 1 0 -0.822026 -1.278304 1.317280 5 1 0 -1.300961 -2.125714 -0.198508 6 6 0 -0.976754 1.206252 0.256671 7 1 0 -1.300969 2.125710 -0.198558 8 1 0 -0.822026 1.278336 1.317251 9 6 0 1.412553 -0.000008 0.277386 10 6 0 0.976840 -1.206255 -0.256761 11 1 0 1.802873 -0.000027 1.279968 12 1 0 0.822433 -1.278294 -1.317381 13 1 0 1.300749 -2.125719 0.198666 14 6 0 0.976856 1.206255 -0.256735 15 1 0 1.300779 2.125702 0.198716 16 1 0 0.822447 1.278317 -1.317351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389328 0.000000 3 H 1.075875 2.121121 0.000000 4 H 2.127373 1.074229 3.056414 0.000000 5 H 2.130105 1.075990 2.437247 1.801415 0.000000 6 C 1.389328 2.412493 2.121126 2.705892 3.378505 7 H 2.130101 3.378502 2.437250 3.756922 4.251424 8 H 2.127372 2.705889 3.056417 2.556640 3.756922 9 C 2.879168 2.676602 3.573344 2.776466 3.479692 10 C 2.676796 2.019940 3.198884 2.391383 2.457066 11 H 3.572802 3.198178 4.422570 2.919842 4.042057 12 H 2.776944 2.391648 2.920991 3.105750 2.545349 13 H 3.479641 2.456789 4.042496 2.544717 2.631851 14 C 2.676811 3.146479 3.198919 3.447685 4.036565 15 H 3.479662 4.036378 4.042546 4.164702 5.000138 16 H 2.776956 3.447865 2.921028 4.022671 4.165105 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074228 1.801418 0.000000 9 C 2.676617 3.479713 2.776477 0.000000 10 C 3.146479 4.036557 3.447699 1.389313 0.000000 11 H 3.198214 4.042107 2.919880 1.075881 2.121050 12 H 3.447852 4.165074 4.022672 2.127331 1.074219 13 H 4.036386 5.000137 4.164732 2.130104 1.075986 14 C 2.019945 2.457085 2.391360 1.389312 2.412510 15 H 2.456808 2.631904 2.544691 2.130100 3.378511 16 H 2.391623 2.545323 3.105708 2.127328 2.705880 11 12 13 14 15 11 H 0.000000 12 H 3.056379 0.000000 13 H 2.437193 1.801475 0.000000 14 C 2.121056 2.705883 3.378513 0.000000 15 H 2.437197 3.756934 4.251421 1.075985 0.000000 16 H 3.056381 2.556611 3.756932 1.074217 1.801478 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 -1.412671 -0.000004 -0.277335 2 6 0 -0.976748 -1.206243 0.256698 3 1 0 -1.803737 -0.000021 -1.279620 4 1 0 -0.822023 -1.278306 1.317280 5 1 0 -1.300956 -2.125717 -0.198508 6 6 0 -0.976757 1.206250 0.256671 7 1 0 -1.300974 2.125707 -0.198558 8 1 0 -0.822029 1.278334 1.317251 9 6 0 1.412553 -0.000005 0.277386 10 6 0 0.976843 -1.206253 -0.256761 11 1 0 1.802873 -0.000023 1.279968 12 1 0 0.822436 -1.278292 -1.317381 13 1 0 1.300754 -2.125716 0.198666 14 6 0 0.976853 1.206257 -0.256735 15 1 0 1.300774 2.125705 0.198716 16 1 0 0.822444 1.278319 -1.317351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904723 4.0347124 2.4718269 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676331775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554484628 A.U. after 13 cycles Convg = 0.3773D-08 -V/T = 2.0088 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18066 -10.18065 -10.18064 -10.18064 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80949 -0.75411 -0.69873 -0.63359 Alpha occ. eigenvalues -- -0.55684 -0.54560 -0.47457 -0.45426 -0.43565 Alpha occ. eigenvalues -- -0.40538 -0.37429 -0.36272 -0.35918 -0.35146 Alpha occ. eigenvalues -- -0.33800 -0.25152 -0.19865 Alpha virt. eigenvalues -- 0.00305 0.05050 0.11110 0.11485 0.13346 Alpha virt. eigenvalues -- 0.14416 0.15288 0.15853 0.19324 0.19529 Alpha virt. eigenvalues -- 0.20364 0.20556 0.22951 0.31493 0.32011 Alpha virt. eigenvalues -- 0.36213 0.36521 0.50414 0.50727 0.51344 Alpha virt. eigenvalues -- 0.52537 0.57458 0.57526 0.60767 0.63196 Alpha virt. eigenvalues -- 0.63405 0.65695 0.67283 0.73360 0.75335 Alpha virt. eigenvalues -- 0.80040 0.81744 0.82547 0.85336 0.87113 Alpha virt. eigenvalues -- 0.87617 0.88486 0.91308 0.95036 0.95383 Alpha virt. eigenvalues -- 0.96017 0.97170 0.99104 1.07646 1.17201 Alpha virt. eigenvalues -- 1.18885 1.22806 1.23597 1.37995 1.39782 Alpha virt. eigenvalues -- 1.41875 1.54285 1.56239 1.56417 1.73330 Alpha virt. eigenvalues -- 1.74426 1.74750 1.79703 1.81794 1.90136 Alpha virt. eigenvalues -- 1.99377 2.02580 2.04812 2.07449 2.08778 Alpha virt. eigenvalues -- 2.10248 2.24513 2.27083 2.27310 2.27782 Alpha virt. eigenvalues -- 2.30181 2.31027 2.33059 2.50882 2.54231 Alpha virt. eigenvalues -- 2.60285 2.60528 2.77894 2.81340 2.86773 Alpha virt. eigenvalues -- 2.89730 4.17385 4.27032 4.28239 4.41850 Alpha virt. eigenvalues -- 4.42275 4.51026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786479 0.566643 0.379941 -0.033446 -0.028270 0.566646 2 C 0.566643 5.088337 -0.054918 0.377038 0.362202 -0.046256 3 H 0.379941 -0.054918 0.617878 0.005999 -0.007562 -0.054918 4 H -0.033446 0.377038 0.005999 0.571822 -0.042439 -0.009268 5 H -0.028270 0.362202 -0.007562 -0.042439 0.574616 0.005825 6 C 0.566646 -0.046256 -0.054918 -0.009268 0.005825 5.088337 7 H -0.028271 0.005825 -0.007562 -0.000096 -0.000231 0.362202 8 H -0.033445 -0.009267 0.005999 0.005317 -0.000096 0.377038 9 C -0.052501 -0.038343 -0.000377 -0.006992 0.001940 -0.038343 10 C -0.038327 0.137420 -0.001127 -0.020677 -0.008703 -0.023386 11 H -0.000377 -0.001130 0.000027 0.001560 -0.000045 -0.001130 12 H -0.006978 -0.020653 0.001556 0.002265 -0.002032 -0.000204 13 H 0.001939 -0.008718 -0.000045 -0.002035 -0.000772 0.000595 14 C -0.038326 -0.023386 -0.001127 -0.000205 0.000595 0.137418 15 H 0.001939 0.000595 -0.000045 -0.000045 -0.000002 -0.008717 16 H -0.006978 -0.000204 0.001555 0.000080 -0.000044 -0.020654 7 8 9 10 11 12 1 C -0.028271 -0.033445 -0.052501 -0.038327 -0.000377 -0.006978 2 C 0.005825 -0.009267 -0.038343 0.137420 -0.001130 -0.020653 3 H -0.007562 0.005999 -0.000377 -0.001127 0.000027 0.001556 4 H -0.000096 0.005317 -0.006992 -0.020677 0.001560 0.002265 5 H -0.000231 -0.000096 0.001940 -0.008703 -0.000045 -0.002032 6 C 0.362202 0.377038 -0.038343 -0.023386 -0.001130 -0.000204 7 H 0.574615 -0.042439 0.001940 0.000595 -0.000045 -0.000044 8 H -0.042439 0.571822 -0.006992 -0.000205 0.001559 0.000080 9 C 0.001940 -0.006992 4.786511 0.566653 0.379942 -0.033446 10 C 0.000595 -0.000205 0.566653 5.088315 -0.054926 0.377024 11 H -0.000045 0.001559 0.379942 -0.054926 0.617908 0.006000 12 H -0.000044 0.000080 -0.033446 0.377024 0.006000 0.571788 13 H -0.000002 -0.000045 -0.028272 0.362211 -0.007563 -0.042429 14 C -0.008703 -0.020677 0.566656 -0.046259 -0.054925 -0.009269 15 H -0.000771 -0.002035 -0.028272 0.005825 -0.007563 -0.000096 16 H -0.002032 0.002265 -0.033446 -0.009269 0.006000 0.005319 13 14 15 16 1 C 0.001939 -0.038326 0.001939 -0.006978 2 C -0.008718 -0.023386 0.000595 -0.000204 3 H -0.000045 -0.001127 -0.000045 0.001555 4 H -0.002035 -0.000205 -0.000045 0.000080 5 H -0.000772 0.000595 -0.000002 -0.000044 6 C 0.000595 0.137418 -0.008717 -0.020654 7 H -0.000002 -0.008703 -0.000771 -0.002032 8 H -0.000045 -0.020677 -0.002035 0.002265 9 C -0.028272 0.566656 -0.028272 -0.033446 10 C 0.362211 -0.046259 0.005825 -0.009269 11 H -0.007563 -0.054925 -0.007563 0.006000 12 H -0.042429 -0.009269 -0.000096 0.005319 13 H 0.574599 0.005825 -0.000231 -0.000096 14 C 0.005825 5.088314 0.362211 0.377024 15 H -0.000231 0.362211 0.574599 -0.042429 16 H -0.000096 0.377024 -0.042429 0.571787 Mulliken atomic charges: 1 1 C -0.036669 2 C -0.335183 3 H 0.114725 4 H 0.151120 5 H 0.145019 6 C -0.335185 7 H 0.145019 8 H 0.151121 9 C -0.036659 10 C -0.335164 11 H 0.114707 12 H 0.151119 13 H 0.145038 14 C -0.335165 15 H 0.145037 16 H 0.151120 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078057 2 C -0.039044 6 C -0.039046 9 C 0.078049 10 C -0.039007 14 C -0.039008 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 567.5420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2079 YY= -35.4622 ZZ= -36.1386 XY= 0.0000 XZ= 1.7069 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2716 YY= 2.4741 ZZ= 1.7976 XY= 0.0000 XZ= 1.7069 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0065 YYY= -0.0002 ZZZ= -0.0002 XYY= -0.0002 XXY= 0.0000 XXZ= -0.0038 XZZ= 0.0016 YZZ= 0.0000 YYZ= 0.0013 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6792 YYYY= -312.4542 ZZZZ= -90.7430 XXXY= 0.0000 XXXZ= 10.3465 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5230 ZZZY= 0.0000 XXYY= -110.9156 XXZZ= -72.9742 YYZZ= -69.1469 XXYZ= 0.0000 YYXZ= 3.5305 ZZXY= 0.0000 N-N= 2.317676331775D+02 E-N=-1.005930095421D+03 KE= 2.325128585766D+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 -0.008898406 0.000000665 0.004079214 2 6 0.005815891 -0.002119703 -0.004141209 3 1 -0.002639742 0.000000309 -0.009797957 4 1 0.000658780 -0.001039568 0.009262068 5 1 -0.003718840 -0.008028401 -0.002754572 6 6 0.005814917 0.002116866 -0.004138674 7 1 -0.003718140 0.008029653 -0.002755024 8 1 0.000657260 0.001040158 0.009262150 9 6 0.008913154 -0.000000353 -0.004054373 10 6 -0.005832884 -0.002115414 0.004145887 11 1 0.002649189 0.000000437 0.009793552 12 1 -0.000662697 -0.001047518 -0.009269169 13 1 0.003727712 -0.008029430 0.002746847 14 6 -0.005831686 0.002114381 0.004145095 15 1 0.003726844 0.008029796 0.002746827 16 1 -0.000661352 0.001048123 -0.009270662 ------------------------------------------------------------------- Cartesian Forces: Max 0.009797957 RMS 0.005230053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012635585 RMS 0.003463363 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016471 RMS(Int)= 0.00038054 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412380 0.000015 -0.277314 2 6 0 -0.976317 -1.206256 0.256643 3 1 0 -1.803465 -0.000055 -1.279592 4 1 0 -0.821907 -1.278349 1.317385 5 1 0 -1.300929 -2.125802 -0.198661 6 6 0 -0.976681 1.206291 0.256706 7 1 0 -1.301007 2.125761 -0.198498 8 1 0 -0.821968 1.278415 1.317300 9 6 0 1.412262 0.000008 0.277365 10 6 0 0.976406 -1.206270 -0.256706 11 1 0 1.802601 -0.000065 1.279940 12 1 0 0.822314 -1.278339 -1.317486 13 1 0 1.300717 -2.125807 0.198819 14 6 0 0.976783 1.206294 -0.256770 15 1 0 1.300817 2.125753 0.198656 16 1 0 0.822389 1.278396 -1.317400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389371 0.000000 3 H 1.075875 2.121111 0.000000 4 H 2.127425 1.074343 3.056433 0.000000 5 H 2.130189 1.076215 2.437161 1.801676 0.000000 6 C 1.389285 2.412547 2.121097 2.705999 3.378659 7 H 2.130121 3.378597 2.437277 3.757047 4.251563 8 H 2.127366 2.705995 3.056414 2.556764 3.757158 9 C 2.878589 2.675969 3.572816 2.776211 3.479522 10 C 2.676163 2.019072 3.198270 2.391001 2.456657 11 H 3.572274 3.197565 4.422094 2.919495 4.041896 12 H 2.776689 2.391265 2.920644 3.105802 2.545216 13 H 3.479471 2.456380 4.042335 2.544584 2.631835 14 C 2.676496 3.146202 3.198627 3.447709 4.036609 15 H 3.479476 4.036210 4.042381 4.164784 5.000267 16 H 2.776730 3.447673 2.920784 4.022778 4.165168 6 7 8 9 10 6 C 0.000000 7 H 1.076023 0.000000 8 H 1.074242 1.801421 0.000000 9 C 2.676302 3.479527 2.776252 0.000000 10 C 3.146202 4.036389 3.447507 1.389356 0.000000 11 H 3.197922 4.041943 2.919635 1.075881 2.121040 12 H 3.447876 4.165156 4.022779 2.127383 1.074334 13 H 4.036430 5.000267 4.164795 2.130188 1.076210 14 C 2.019821 2.457060 2.391318 1.389269 2.412564 15 H 2.456782 2.631962 2.544713 2.130120 3.378606 16 H 2.391581 2.545345 3.105729 2.127323 2.705986 11 12 13 14 15 11 H 0.000000 12 H 3.056398 0.000000 13 H 2.437107 1.801736 0.000000 14 C 2.121027 2.705989 3.378667 0.000000 15 H 2.437225 3.757060 4.251561 1.076019 0.000000 16 H 3.056379 2.556735 3.757169 1.074230 1.801481 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 -1.412380 0.000003 -0.277314 2 6 0 -0.976314 -1.206267 0.256642 3 1 0 -1.803465 -0.000067 -1.279592 4 1 0 -0.821904 -1.278359 1.317385 5 1 0 -1.300924 -2.125814 -0.198662 6 6 0 -0.976683 1.206280 0.256706 7 1 0 -1.301012 2.125750 -0.198498 8 1 0 -0.821971 1.278405 1.317299 9 6 0 1.412262 0.000002 0.277365 10 6 0 0.976409 -1.206277 -0.256706 11 1 0 1.802601 -0.000069 1.279940 12 1 0 0.822317 -1.278346 -1.317486 13 1 0 1.300722 -2.125813 0.198819 14 6 0 0.976780 1.206287 -0.256770 15 1 0 1.300813 2.125748 0.198656 16 1 0 0.822386 1.278390 -1.317400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902558 4.0361891 2.4723238 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7791865914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554494823 A.U. after 8 cycles Convg = 0.4546D-08 -V/T = 2.0088 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 -0.008973375 0.000044805 0.004065093 2 6 0.005824585 -0.002270379 -0.004130136 3 1 -0.002637953 0.000005024 -0.009799025 4 1 0.000638539 -0.001045786 0.009185219 5 1 -0.003666779 -0.007897579 -0.002678695 6 6 0.005755833 0.002120625 -0.004135445 7 1 -0.003710281 0.008005782 -0.002752001 8 1 0.000663064 0.001037493 0.009251891 9 6 0.008988135 0.000043832 -0.004040265 10 6 -0.005841643 -0.002266087 0.004134713 11 1 0.002647390 0.000005160 0.009794623 12 1 -0.000642485 -0.001053724 -0.009192225 13 1 0.003675730 -0.007898640 0.002670960 14 6 -0.005772592 0.002118100 0.004141886 15 1 0.003718983 0.008005925 0.002743800 16 1 -0.000667152 0.001045451 -0.009260393 ------------------------------------------------------------------- Cartesian Forces: Max 0.009799025 RMS 0.005215121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012679000 RMS 0.003455900 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016471 RMS(Int)= 0.00038054 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412380 -0.000017 -0.277314 2 6 0 -0.976678 -1.206280 0.256733 3 1 0 -1.803465 0.000021 -1.279592 4 1 0 -0.821968 -1.278383 1.317329 5 1 0 -1.300999 -2.125765 -0.198448 6 6 0 -0.976320 1.206267 0.256616 7 1 0 -1.300937 2.125798 -0.198711 8 1 0 -0.821907 1.278381 1.317356 9 6 0 1.412262 -0.000024 0.277365 10 6 0 0.976767 -1.206294 -0.256796 11 1 0 1.802601 0.000011 1.279940 12 1 0 0.822375 -1.278373 -1.317430 13 1 0 1.300787 -2.125770 0.198606 14 6 0 0.976422 1.206270 -0.256680 15 1 0 1.300747 2.125790 0.198869 16 1 0 0.822328 1.278362 -1.317456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389285 0.000000 3 H 1.075875 2.121092 0.000000 4 H 2.127368 1.074242 3.056411 0.000000 5 H 2.130125 1.076024 2.437275 1.801418 0.000000 6 C 1.389371 2.412547 2.121116 2.705998 3.378600 7 H 2.130185 3.378656 2.437164 3.757158 4.251563 8 H 2.127424 2.705996 3.056436 2.556764 3.757047 9 C 2.878589 2.676287 3.572816 2.776241 3.479506 10 C 2.676480 2.019816 3.198592 2.391341 2.457041 11 H 3.572274 3.197886 4.422094 2.919598 4.041892 12 H 2.776719 2.391606 2.920746 3.105772 2.545371 13 H 3.479455 2.456764 4.042331 2.544739 2.631909 14 C 2.676178 3.146202 3.198305 3.447494 4.036397 15 H 3.479492 4.036422 4.042385 4.164765 5.000267 16 H 2.776701 3.447889 2.920681 4.022778 4.165187 6 7 8 9 10 6 C 0.000000 7 H 1.076214 0.000000 8 H 1.074343 1.801679 0.000000 9 C 2.675984 3.479543 2.776222 0.000000 10 C 3.146202 4.036601 3.447722 1.389270 0.000000 11 H 3.197600 4.041946 2.919533 1.075881 2.121021 12 H 3.447660 4.165137 4.022779 2.127326 1.074232 13 H 4.036218 5.000267 4.164814 2.130124 1.076019 14 C 2.019077 2.456676 2.390977 1.389355 2.412564 15 H 2.456398 2.631887 2.544558 2.130184 3.378665 16 H 2.391241 2.545190 3.105759 2.127380 2.705987 11 12 13 14 15 11 H 0.000000 12 H 3.056376 0.000000 13 H 2.437221 1.801478 0.000000 14 C 2.121045 2.705989 3.378608 0.000000 15 H 2.437111 3.757171 4.251561 1.076210 0.000000 16 H 3.056400 2.556735 3.757058 1.074331 1.801738 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 -1.412380 -0.000011 -0.277314 2 6 0 -0.976675 -1.206273 0.256733 3 1 0 -1.803465 0.000025 -1.279592 4 1 0 -0.821966 -1.278377 1.317328 5 1 0 -1.300995 -2.125760 -0.198448 6 6 0 -0.976322 1.206274 0.256615 7 1 0 -1.300942 2.125804 -0.198712 8 1 0 -0.821910 1.278388 1.317356 9 6 0 1.412262 -0.000012 0.277365 10 6 0 0.976769 -1.206283 -0.256796 11 1 0 1.802601 0.000023 1.279940 12 1 0 0.822378 -1.278363 -1.317430 13 1 0 1.300792 -2.125759 0.198606 14 6 0 0.976419 1.206281 -0.256680 15 1 0 1.300742 2.125801 0.198869 16 1 0 0.822325 1.278372 -1.317456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902558 4.0361892 2.4723238 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7791866634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554494821 A.U. after 8 cycles Convg = 0.3835D-08 -V/T = 2.0088 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 -0.008973377 -0.000043468 0.004065094 2 6 0.005756812 -0.002123468 -0.004137975 3 1 -0.002637954 -0.000004407 -0.009799027 4 1 0.000664584 -0.001036903 0.009251808 5 1 -0.003710981 -0.008004530 -0.002751550 6 6 0.005823617 0.002267549 -0.004127605 7 1 -0.003666076 0.007898828 -0.002679143 8 1 0.000637017 0.001046372 0.009185306 9 6 0.008988139 -0.000044530 -0.004040266 10 6 -0.005773797 -0.002119142 0.004142672 11 1 0.002647391 -0.000004287 0.009794625 12 1 -0.000668496 -0.001044845 -0.009258899 13 1 0.003719852 -0.008005558 0.002743821 14 6 -0.005840451 0.002265060 0.004133924 15 1 0.003674858 0.007899006 0.002670937 16 1 -0.000641137 0.001054326 -0.009193722 ------------------------------------------------------------------- Cartesian Forces: Max 0.009799027 RMS 0.005215119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012678873 RMS 0.003455900 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 --- -0.01636 0.00920 0.02271 0.02291 0.03265 Eigenvalues --- 0.03801 0.04350 0.05247 0.05334 0.05422 Eigenvalues --- 0.05674 0.06342 0.06393 0.06546 0.06663 Eigenvalues --- 0.10176 0.11202 0.11236 0.12692 0.14134 Eigenvalues --- 0.14482 0.14579 0.14714 0.14979 0.15127 Eigenvalues --- 0.15264 0.15290 0.18100 0.28675 0.28688 Eigenvalues --- 0.30574 0.31124 0.31583 0.32029 0.32549 Eigenvalues --- 0.33495 0.36497 0.36497 0.41446 0.44783 Eigenvalues --- 0.47437 0.47499 Eigenvectors required to have negative eigenvalues: R13 R6 R16 R14 R10 1 -0.36951 0.35565 -0.24685 -0.24678 0.23467 R8 R15 R17 R7 R9 1 0.23460 -0.17852 -0.17845 0.16338 0.16331 RFO step: Lambda0=3.695166568D-07 Lambda=-3.95577910D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01337891 RMS(Int)= 0.00008064 Iteration 2 RMS(Cart)= 0.00003713 RMS(Int)= 0.00002886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 0.01263 0.00000 0.02625 0.02625 2.65170 R2 2.03311 0.01010 0.00000 0.02738 0.02738 2.06049 R3 2.62545 0.01263 0.00000 0.02722 0.02722 2.65267 R4 2.03000 0.00792 0.00000 0.02478 0.02479 2.05479 R5 2.03333 0.00668 0.00000 0.02286 0.02286 2.05619 R6 3.81713 -0.00206 0.00000 -0.00713 -0.00718 3.80995 R7 4.51956 0.00099 0.00000 0.00588 0.00588 4.52544 R8 4.64266 0.00271 0.00000 0.02218 0.02219 4.66485 R9 4.51906 0.00099 0.00000 0.00591 0.00591 4.52497 R10 4.64318 0.00271 0.00000 0.02209 0.02210 4.66529 R11 2.03332 0.00668 0.00000 0.02290 0.02291 2.05623 R12 2.03000 0.00792 0.00000 0.02482 0.02483 2.05483 R13 3.81714 -0.00206 0.00000 -0.01134 -0.01140 3.80574 R14 4.64269 0.00271 0.00000 0.01937 0.01939 4.66208 R15 4.51951 0.00099 0.00000 0.00426 0.00426 4.52377 R16 4.64322 0.00271 0.00000 0.01928 0.01929 4.66251 R17 4.51902 0.00099 0.00000 0.00428 0.00428 4.52330 R18 2.62542 0.01264 0.00000 0.02627 0.02627 2.65169 R19 2.03312 0.01010 0.00000 0.02738 0.02738 2.06050 R20 2.62542 0.01264 0.00000 0.02724 0.02724 2.65266 R21 2.02998 0.00793 0.00000 0.02480 0.02481 2.05479 R22 2.03332 0.00668 0.00000 0.02286 0.02286 2.05618 R23 2.03332 0.00668 0.00000 0.02290 0.02290 2.05622 R24 2.02998 0.00793 0.00000 0.02484 0.02485 2.05482 A1 2.06250 -0.00005 0.00000 -0.00350 -0.00353 2.05897 A2 2.10322 -0.00007 0.00000 0.00200 0.00194 2.10516 A3 2.06251 -0.00005 0.00000 -0.00358 -0.00361 2.05890 A4 2.07480 -0.00019 0.00000 -0.00276 -0.00278 2.07202 A5 2.07689 0.00102 0.00000 0.00275 0.00268 2.07957 A6 1.77803 0.00062 0.00000 0.00598 0.00597 1.78400 A7 1.58001 -0.00022 0.00000 0.00528 0.00528 1.58529 A8 2.22273 0.00189 0.00000 0.00827 0.00822 2.23095 A9 1.98642 -0.00098 0.00000 -0.00840 -0.00842 1.97800 A10 2.14055 0.00101 0.00000 0.00444 0.00442 2.14497 A11 1.43507 -0.00100 0.00000 -0.00083 -0.00079 1.43428 A12 1.49321 -0.00022 0.00000 0.00645 0.00642 1.49963 A13 1.52029 -0.00123 0.00000 0.00370 0.00365 1.52394 A14 0.76092 0.00229 0.00000 0.00462 0.00457 0.76549 A15 2.07689 0.00102 0.00000 0.00210 0.00202 2.07891 A16 2.07480 -0.00019 0.00000 -0.00324 -0.00327 2.07153 A17 1.77804 0.00062 0.00000 0.00674 0.00672 1.78476 A18 2.22274 0.00189 0.00000 0.00926 0.00920 2.23194 A19 1.58003 -0.00022 0.00000 0.00606 0.00606 1.58610 A20 1.98642 -0.00098 0.00000 -0.00871 -0.00874 1.97768 A21 1.52032 -0.00123 0.00000 0.00437 0.00432 1.52465 A22 1.49320 -0.00022 0.00000 0.00671 0.00668 1.49989 A23 1.43503 -0.00100 0.00000 -0.00002 0.00002 1.43505 A24 2.14052 0.00101 0.00000 0.00576 0.00574 2.14626 A25 0.76092 0.00229 0.00000 0.00495 0.00490 0.76582 A26 2.06240 -0.00004 0.00000 -0.00345 -0.00348 2.05892 A27 2.10328 -0.00009 0.00000 0.00193 0.00187 2.10516 A28 2.06241 -0.00004 0.00000 -0.00353 -0.00356 2.05885 A29 1.77785 0.00063 0.00000 0.00602 0.00601 1.78386 A30 0.76089 0.00229 0.00000 0.00463 0.00458 0.76546 A31 1.57980 -0.00022 0.00000 0.00531 0.00531 1.58512 A32 2.14092 0.00101 0.00000 0.00441 0.00439 2.14531 A33 1.49282 -0.00021 0.00000 0.00652 0.00649 1.49931 A34 2.22248 0.00190 0.00000 0.00832 0.00827 2.23074 A35 1.43544 -0.00101 0.00000 -0.00087 -0.00083 1.43461 A36 1.52004 -0.00123 0.00000 0.00375 0.00370 1.52374 A37 2.07477 -0.00018 0.00000 -0.00275 -0.00277 2.07200 A38 2.07692 0.00102 0.00000 0.00273 0.00266 2.07958 A39 1.98654 -0.00099 0.00000 -0.00844 -0.00845 1.97809 A40 1.77786 0.00063 0.00000 0.00677 0.00676 1.78462 A41 0.76089 0.00229 0.00000 0.00496 0.00491 0.76579 A42 2.22248 0.00190 0.00000 0.00931 0.00925 2.23173 A43 1.52007 -0.00123 0.00000 0.00442 0.00437 1.52444 A44 1.43540 -0.00101 0.00000 -0.00006 -0.00002 1.43538 A45 1.57983 -0.00022 0.00000 0.00609 0.00609 1.58592 A46 1.49281 -0.00021 0.00000 0.00677 0.00675 1.49957 A47 2.14089 0.00101 0.00000 0.00573 0.00571 2.14660 A48 2.07691 0.00102 0.00000 0.00208 0.00200 2.07892 A49 2.07477 -0.00018 0.00000 -0.00323 -0.00325 2.07151 A50 1.98655 -0.00099 0.00000 -0.00875 -0.00878 1.97777 D1 -2.87237 -0.00007 0.00000 -0.00110 -0.00112 -2.87349 D2 -0.31734 -0.00066 0.00000 -0.01926 -0.01926 -0.33660 D3 1.59120 0.00064 0.00000 -0.00300 -0.00298 1.58821 D4 1.16984 -0.00107 0.00000 -0.00905 -0.00905 1.16079 D5 1.61148 0.00016 0.00000 -0.00352 -0.00352 1.60796 D6 0.62557 0.00047 0.00000 0.01552 0.01550 0.64107 D7 -3.10258 -0.00012 0.00000 -0.00264 -0.00264 -3.10522 D8 -1.19405 0.00119 0.00000 0.01361 0.01363 -1.18042 D9 -1.61540 -0.00053 0.00000 0.00756 0.00757 -1.60784 D10 -1.17377 0.00070 0.00000 0.01310 0.01310 -1.16067 D11 3.10258 0.00012 0.00000 0.00394 0.00393 3.10652 D12 -0.62557 -0.00047 0.00000 -0.01694 -0.01692 -0.64248 D13 1.19402 -0.00119 0.00000 -0.01325 -0.01328 1.18074 D14 1.17371 -0.00070 0.00000 -0.01304 -0.01304 1.16067 D15 1.61539 0.00053 0.00000 -0.00702 -0.00702 1.60837 D16 0.31734 0.00066 0.00000 0.02054 0.02054 0.33788 D17 2.87237 0.00007 0.00000 -0.00034 -0.00031 2.87206 D18 -1.59122 -0.00064 0.00000 0.00335 0.00332 -1.58790 D19 -1.61153 -0.00016 0.00000 0.00356 0.00356 -1.60797 D20 -1.16985 0.00107 0.00000 0.00958 0.00958 -1.16027 D21 0.95915 -0.00042 0.00000 -0.00717 -0.00721 0.95194 D22 -0.95909 0.00042 0.00000 0.00746 0.00750 -0.95159 D23 1.59045 0.00065 0.00000 -0.00288 -0.00286 1.58759 D24 1.16903 -0.00107 0.00000 -0.00891 -0.00891 1.16012 D25 1.61064 0.00016 0.00000 -0.00339 -0.00339 1.60726 D26 -2.87288 -0.00007 0.00000 -0.00097 -0.00099 -2.87387 D27 -0.31759 -0.00067 0.00000 -0.01921 -0.01921 -0.33680 D28 -1.19435 0.00119 0.00000 0.01362 0.01364 -1.18071 D29 -1.61577 -0.00052 0.00000 0.00758 0.00759 -1.60819 D30 -1.17416 0.00070 0.00000 0.01311 0.01311 -1.16105 D31 0.62550 0.00048 0.00000 0.01553 0.01551 0.64102 D32 -3.10239 -0.00012 0.00000 -0.00272 -0.00271 -3.10511 D33 1.19433 -0.00119 0.00000 -0.01326 -0.01329 1.18104 D34 1.17411 -0.00070 0.00000 -0.01305 -0.01306 1.16105 D35 1.61576 0.00052 0.00000 -0.00704 -0.00704 1.60872 D36 3.10239 0.00012 0.00000 0.00402 0.00401 3.10640 D37 -0.62550 -0.00048 0.00000 -0.01695 -0.01693 -0.64243 D38 -1.59047 -0.00065 0.00000 0.00322 0.00320 -1.58728 D39 -1.61069 -0.00016 0.00000 0.00343 0.00343 -1.60727 D40 -1.16904 0.00107 0.00000 0.00944 0.00944 -1.15960 D41 0.31759 0.00066 0.00000 0.02050 0.02049 0.33808 D42 2.87288 0.00007 0.00000 -0.00047 -0.00044 2.87244 Item Value Threshold Converged? Maximum Force 0.012636 0.000015 NO RMS Force 0.003463 0.000010 NO Maximum Displacement 0.045787 0.000060 NO RMS Displacement 0.013366 0.000040 NO Predicted change in Energy=-2.011896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421169 -0.000121 -0.279327 2 6 0 -0.975525 -1.219150 0.253956 3 1 0 -1.814659 -0.000163 -1.296212 4 1 0 -0.820686 -1.294272 1.327599 5 1 0 -1.310341 -2.149943 -0.199316 6 6 0 -0.974456 1.219261 0.253612 7 1 0 -1.309944 2.149769 -0.199806 8 1 0 -0.820987 1.294642 1.327452 9 6 0 1.421059 -0.000129 0.279422 10 6 0 0.975577 -1.219149 -0.254004 11 1 0 1.813931 -0.000174 1.296552 12 1 0 0.821036 -1.294234 -1.327690 13 1 0 1.310151 -2.149944 0.199432 14 6 0 0.974521 1.219250 -0.253660 15 1 0 1.309775 2.149756 0.199921 16 1 0 0.821351 1.294595 -1.327544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403219 0.000000 3 H 1.090362 2.143151 0.000000 4 H 2.148864 1.087348 3.089835 0.000000 5 H 2.154163 1.088087 2.465577 1.817527 0.000000 6 C 1.403735 2.438412 2.143570 2.737690 3.416065 7 H 2.154233 3.415750 2.465574 3.799178 4.299712 8 H 2.149040 2.737778 3.089906 2.588914 3.799428 9 C 2.896629 2.688917 3.598957 2.792651 3.508766 10 C 2.689064 2.016140 3.218314 2.394509 2.468763 11 H 3.598509 3.217759 4.459719 2.935449 4.076789 12 H 2.793077 2.394759 2.936409 3.121828 2.558952 13 H 3.508712 2.468534 4.077125 2.558398 2.650657 14 C 2.688282 3.163250 3.217672 3.470006 4.071242 15 H 3.508519 4.071246 4.077089 4.203790 5.050922 16 H 2.793554 3.471141 2.936993 4.055650 4.204979 6 7 8 9 10 6 C 0.000000 7 H 1.088110 0.000000 8 H 1.087368 1.817371 0.000000 9 C 2.688134 3.508574 2.793129 0.000000 10 C 3.163250 4.071382 3.470993 1.403213 0.000000 11 H 3.217118 4.076755 2.936034 1.090368 2.143120 12 H 3.470154 4.204088 4.055650 2.148847 1.087347 13 H 4.071107 5.050922 4.204682 2.154160 1.088082 14 C 2.013911 2.467295 2.393627 1.403729 2.438399 15 H 2.467066 2.650039 2.557869 2.154230 3.415737 16 H 2.393877 2.558423 3.121903 2.149022 2.737734 11 12 13 14 15 11 H 0.000000 12 H 3.089835 0.000000 13 H 2.465559 1.817574 0.000000 14 C 2.143539 2.737645 3.416052 0.000000 15 H 2.465556 3.799149 4.299700 1.088105 0.000000 16 H 3.089906 2.588830 3.799399 1.087366 1.817418 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 -1.422348 -0.000121 -0.273231 2 6 0 -0.974414 -1.219149 0.258134 3 1 0 -1.820201 -0.000165 -1.288417 4 1 0 -0.814967 -1.294271 1.331102 5 1 0 -1.311171 -2.149943 -0.193697 6 6 0 -0.973354 1.219263 0.257785 7 1 0 -1.310789 2.149769 -0.194187 8 1 0 -0.815277 1.294643 1.330957 9 6 0 1.422252 -0.000120 0.273309 10 6 0 0.974489 -1.219142 -0.258199 11 1 0 1.819489 -0.000164 1.288743 12 1 0 0.815339 -1.294227 -1.331211 13 1 0 1.311009 -2.149936 0.193796 14 6 0 0.973427 1.219257 -0.257850 15 1 0 1.310622 2.149764 0.194287 16 1 0 0.815646 1.294602 -1.331066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4984323 4.0112410 2.4400477 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9829124132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556550875 A.U. after 10 cycles Convg = 0.9968D-08 -V/T = 2.0102 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 -0.005126818 -0.000024915 0.002717550 2 6 0.002761288 0.001247318 -0.001769838 3 1 0.000821843 0.000003800 -0.000200859 4 1 -0.001023553 -0.000012019 0.000256849 5 1 -0.001159664 -0.000252342 0.000028470 6 6 0.003064850 -0.001231337 -0.001852133 7 1 -0.001156236 0.000257661 0.000042427 8 1 -0.001042306 0.000011808 0.000268831 9 6 0.005129942 -0.000025148 -0.002713846 10 6 -0.002769931 0.001250957 0.001779004 11 1 -0.000810959 0.000003876 0.000193938 12 1 0.001017211 -0.000016118 -0.000257293 13 1 0.001167662 -0.000254592 -0.000035606 14 6 -0.003073569 -0.001234691 0.001861510 15 1 0.001164308 0.000259861 -0.000049632 16 1 0.001035932 0.000015881 -0.000269373 ------------------------------------------------------------------- Cartesian Forces: Max 0.005129942 RMS 0.001661097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000927497 RMS 0.000379603 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 --- -0.01641 0.00485 0.01980 0.02274 0.03006 Eigenvalues --- 0.03248 0.03801 0.05143 0.05186 0.05321 Eigenvalues --- 0.05664 0.06239 0.06339 0.06417 0.06639 Eigenvalues --- 0.10158 0.11073 0.11112 0.12710 0.14079 Eigenvalues --- 0.14370 0.14501 0.14669 0.14952 0.15080 Eigenvalues --- 0.15259 0.15365 0.18070 0.28644 0.28664 Eigenvalues --- 0.30571 0.31059 0.31757 0.32015 0.32527 Eigenvalues --- 0.33488 0.36497 0.36709 0.41546 0.44826 Eigenvalues --- 0.47437 0.48570 Eigenvectors required to have negative eigenvalues: R13 R6 R16 R14 R10 1 -0.37639 0.35203 -0.24676 -0.24666 0.23538 R8 R15 R17 R7 R9 1 0.23535 -0.17878 -0.17870 0.16292 0.16287 RFO step: Lambda0=1.670298931D-06 Lambda=-1.04674701D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01110453 RMS(Int)= 0.00070792 Iteration 2 RMS(Cart)= 0.00044138 RMS(Int)= 0.00054350 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00054350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65170 -0.00065 0.00000 0.00270 0.00271 2.65441 R2 2.06049 -0.00010 0.00000 0.00210 0.00210 2.06259 R3 2.65267 -0.00062 0.00000 0.00199 0.00198 2.65466 R4 2.05479 0.00010 0.00000 0.00584 0.00597 2.06076 R5 2.05619 0.00021 0.00000 0.00615 0.00630 2.06249 R6 3.80995 -0.00006 0.00000 -0.10311 -0.10302 3.70694 R7 4.52544 0.00022 0.00000 -0.03568 -0.03574 4.48970 R8 4.66485 0.00055 0.00000 -0.03426 -0.03436 4.63049 R9 4.52497 0.00022 0.00000 -0.03553 -0.03559 4.48937 R10 4.66529 0.00055 0.00000 -0.03454 -0.03464 4.63065 R11 2.05623 0.00023 0.00000 0.00591 0.00606 2.06229 R12 2.05483 0.00012 0.00000 0.00570 0.00580 2.06063 R13 3.80574 -0.00015 0.00000 -0.08756 -0.08745 3.71828 R14 4.66208 0.00051 0.00000 -0.02320 -0.02333 4.63875 R15 4.52377 0.00019 0.00000 -0.02420 -0.02422 4.49955 R16 4.66251 0.00050 0.00000 -0.02349 -0.02361 4.63890 R17 4.52330 0.00020 0.00000 -0.02405 -0.02408 4.49922 R18 2.65169 -0.00065 0.00000 0.00271 0.00272 2.65440 R19 2.06050 -0.00011 0.00000 0.00209 0.00209 2.06259 R20 2.65266 -0.00062 0.00000 0.00200 0.00199 2.65465 R21 2.05479 0.00011 0.00000 0.00583 0.00596 2.06075 R22 2.05618 0.00021 0.00000 0.00616 0.00631 2.06249 R23 2.05622 0.00023 0.00000 0.00592 0.00607 2.06229 R24 2.05482 0.00012 0.00000 0.00570 0.00580 2.06062 A1 2.05897 0.00023 0.00000 -0.00368 -0.00445 2.05452 A2 2.10516 -0.00068 0.00000 -0.01668 -0.01766 2.08750 A3 2.05890 0.00021 0.00000 -0.00341 -0.00419 2.05471 A4 2.07202 -0.00011 0.00000 -0.01277 -0.01422 2.05780 A5 2.07957 -0.00039 0.00000 -0.02327 -0.02452 2.05505 A6 1.78400 0.00042 0.00000 0.02633 0.02661 1.81061 A7 1.58529 0.00024 0.00000 0.02435 0.02474 1.61002 A8 2.23095 0.00039 0.00000 0.02807 0.02810 2.25904 A9 1.97800 0.00002 0.00000 -0.01577 -0.01742 1.96058 A10 2.14497 0.00015 0.00000 0.03391 0.03377 2.17874 A11 1.43428 0.00021 0.00000 0.02518 0.02539 1.45967 A12 1.49963 0.00035 0.00000 0.02591 0.02612 1.52575 A13 1.52394 0.00026 0.00000 0.03226 0.03247 1.55641 A14 0.76549 0.00000 0.00000 0.00427 0.00389 0.76938 A15 2.07891 -0.00040 0.00000 -0.02109 -0.02219 2.05672 A16 2.07153 -0.00013 0.00000 -0.01259 -0.01386 2.05767 A17 1.78476 0.00043 0.00000 0.02376 0.02401 1.80878 A18 2.23194 0.00041 0.00000 0.02443 0.02446 2.25640 A19 1.58610 0.00025 0.00000 0.02306 0.02344 1.60954 A20 1.97768 0.00002 0.00000 -0.01514 -0.01659 1.96109 A21 1.52465 0.00026 0.00000 0.03140 0.03159 1.55624 A22 1.49989 0.00036 0.00000 0.02490 0.02506 1.52495 A23 1.43505 0.00023 0.00000 0.02436 0.02456 1.45961 A24 2.14626 0.00018 0.00000 0.03131 0.03117 2.17743 A25 0.76582 0.00001 0.00000 0.00240 0.00204 0.76786 A26 2.05892 0.00023 0.00000 -0.00361 -0.00437 2.05455 A27 2.10516 -0.00069 0.00000 -0.01673 -0.01771 2.08745 A28 2.05885 0.00022 0.00000 -0.00334 -0.00411 2.05473 A29 1.78386 0.00042 0.00000 0.02641 0.02668 1.81054 A30 0.76546 0.00000 0.00000 0.00430 0.00392 0.76938 A31 1.58512 0.00024 0.00000 0.02444 0.02482 1.60994 A32 2.14531 0.00014 0.00000 0.03382 0.03367 2.17899 A33 1.49931 0.00035 0.00000 0.02608 0.02629 1.52560 A34 2.23074 0.00039 0.00000 0.02818 0.02821 2.25895 A35 1.43461 0.00021 0.00000 0.02507 0.02528 1.45989 A36 1.52374 0.00026 0.00000 0.03239 0.03260 1.55634 A37 2.07200 -0.00011 0.00000 -0.01279 -0.01424 2.05776 A38 2.07958 -0.00039 0.00000 -0.02327 -0.02454 2.05505 A39 1.97809 0.00002 0.00000 -0.01583 -0.01748 1.96061 A40 1.78462 0.00044 0.00000 0.02384 0.02409 1.80871 A41 0.76579 0.00001 0.00000 0.00242 0.00207 0.76787 A42 2.23173 0.00042 0.00000 0.02454 0.02457 2.25631 A43 1.52444 0.00027 0.00000 0.03153 0.03172 1.55616 A44 1.43538 0.00023 0.00000 0.02425 0.02445 1.45983 A45 1.58592 0.00025 0.00000 0.02314 0.02353 1.60945 A46 1.49957 0.00036 0.00000 0.02507 0.02524 1.52481 A47 2.14660 0.00017 0.00000 0.03122 0.03108 2.17768 A48 2.07892 -0.00040 0.00000 -0.02109 -0.02220 2.05672 A49 2.07151 -0.00013 0.00000 -0.01261 -0.01389 2.05762 A50 1.97777 0.00002 0.00000 -0.01520 -0.01665 1.96112 D1 -2.87349 0.00024 0.00000 0.01803 0.01759 -2.85589 D2 -0.33660 -0.00060 0.00000 -0.07909 -0.07840 -0.41499 D3 1.58821 -0.00013 0.00000 -0.03076 -0.03081 1.55740 D4 1.16079 -0.00006 0.00000 -0.03520 -0.03527 1.12552 D5 1.60796 -0.00026 0.00000 -0.02805 -0.02799 1.57997 D6 0.64107 0.00090 0.00000 0.08943 0.08885 0.72992 D7 -3.10522 0.00006 0.00000 -0.00769 -0.00714 -3.11236 D8 -1.18042 0.00053 0.00000 0.04063 0.04044 -1.13997 D9 -1.60784 0.00060 0.00000 0.03619 0.03598 -1.57185 D10 -1.16067 0.00040 0.00000 0.04335 0.04327 -1.11740 D11 3.10652 -0.00003 0.00000 0.00250 0.00205 3.10857 D12 -0.64248 -0.00093 0.00000 -0.08859 -0.08806 -0.73054 D13 1.18074 -0.00052 0.00000 -0.04293 -0.04273 1.13801 D14 1.16067 -0.00040 0.00000 -0.04624 -0.04618 1.11449 D15 1.60837 -0.00059 0.00000 -0.03939 -0.03919 1.56917 D16 0.33788 0.00063 0.00000 0.07395 0.07337 0.41125 D17 2.87206 -0.00027 0.00000 -0.01715 -0.01674 2.85532 D18 -1.58790 0.00014 0.00000 0.02852 0.02858 -1.55931 D19 -1.60797 0.00026 0.00000 0.02521 0.02513 -1.58284 D20 -1.16027 0.00007 0.00000 0.03206 0.03212 -1.12815 D21 0.95194 0.00040 0.00000 -0.00161 -0.00184 0.95010 D22 -0.95159 -0.00039 0.00000 0.00364 0.00391 -0.94769 D23 1.58759 -0.00013 0.00000 -0.03031 -0.03036 1.55724 D24 1.16012 -0.00005 0.00000 -0.03474 -0.03481 1.12531 D25 1.60726 -0.00026 0.00000 -0.02756 -0.02750 1.57976 D26 -2.87387 0.00024 0.00000 0.01843 0.01799 -2.85588 D27 -0.33680 -0.00060 0.00000 -0.07888 -0.07819 -0.41499 D28 -1.18071 0.00053 0.00000 0.04073 0.04054 -1.14017 D29 -1.60819 0.00061 0.00000 0.03630 0.03609 -1.57209 D30 -1.16105 0.00041 0.00000 0.04348 0.04340 -1.11764 D31 0.64102 0.00091 0.00000 0.08947 0.08889 0.72991 D32 -3.10511 0.00006 0.00000 -0.00784 -0.00729 -3.11239 D33 1.18104 -0.00052 0.00000 -0.04303 -0.04283 1.13820 D34 1.16105 -0.00040 0.00000 -0.04637 -0.04632 1.11473 D35 1.60872 -0.00059 0.00000 -0.03950 -0.03930 1.56941 D36 3.10640 -0.00003 0.00000 0.00265 0.00220 3.10860 D37 -0.64243 -0.00093 0.00000 -0.08864 -0.08810 -0.73053 D38 -1.58728 0.00014 0.00000 0.02806 0.02813 -1.55915 D39 -1.60727 0.00026 0.00000 0.02472 0.02464 -1.58263 D40 -1.15960 0.00007 0.00000 0.03159 0.03166 -1.12794 D41 0.33808 0.00063 0.00000 0.07374 0.07316 0.41124 D42 2.87244 -0.00027 0.00000 -0.01755 -0.01714 2.85530 Item Value Threshold Converged? Maximum Force 0.000927 0.000015 NO RMS Force 0.000380 0.000010 NO Maximum Displacement 0.050327 0.000060 NO RMS Displacement 0.011278 0.000040 NO Predicted change in Energy=-5.690300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429522 -0.000481 -0.271543 2 6 0 -0.948990 -1.213868 0.247906 3 1 0 -1.808529 -0.001124 -1.295101 4 1 0 -0.826498 -1.293498 1.328580 5 1 0 -1.319491 -2.139169 -0.196781 6 6 0 -0.952102 1.214311 0.247846 7 1 0 -1.321184 2.139434 -0.198137 8 1 0 -0.830434 1.294416 1.328509 9 6 0 1.429400 -0.000489 0.271666 10 6 0 0.948945 -1.213855 -0.247898 11 1 0 1.808239 -0.001133 1.295285 12 1 0 0.826668 -1.293418 -1.328597 13 1 0 1.319364 -2.139171 0.196831 14 6 0 0.952070 1.214289 -0.247839 15 1 0 1.321080 2.139421 0.198187 16 1 0 0.830618 1.294327 -1.328527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404651 0.000000 3 H 1.091475 2.142527 0.000000 4 H 2.143810 1.090505 3.085176 0.000000 5 H 2.142821 1.091420 2.452896 1.812437 0.000000 6 C 1.404783 2.428181 2.142764 2.733655 3.402719 7 H 2.143912 3.403251 2.454144 3.789538 4.278603 8 H 2.143789 2.733725 3.085194 2.587917 3.788825 9 C 2.910070 2.670130 3.597074 2.806781 3.514228 10 C 2.670195 1.961627 3.189203 2.375674 2.450433 11 H 3.596949 3.189050 4.448720 2.934818 4.071873 12 H 2.807035 2.375848 2.935202 3.129465 2.569495 13 H 3.514219 2.450351 4.071955 2.569191 2.668049 14 C 2.673613 3.123418 3.192944 3.455054 4.050713 15 H 3.516481 4.049721 4.075082 4.204143 5.043308 16 H 2.811045 3.455891 2.940137 4.062399 4.206270 6 7 8 9 10 6 C 0.000000 7 H 1.091318 0.000000 8 H 1.090437 1.812606 0.000000 9 C 2.673548 3.516489 2.810791 0.000000 10 C 3.123417 4.049755 3.455818 1.404650 0.000000 11 H 3.192791 4.075000 2.939752 1.091474 2.142544 12 H 3.455127 4.204246 4.062399 2.143780 1.090501 13 H 4.050679 5.043307 4.206167 2.142818 1.091422 14 C 1.967632 2.454801 2.380885 1.404782 2.428146 15 H 2.454720 2.671822 2.573067 2.143909 3.403225 16 H 2.381059 2.573371 3.133517 2.143759 2.733631 11 12 13 14 15 11 H 0.000000 12 H 3.085165 0.000000 13 H 2.452918 1.812451 0.000000 14 C 2.142780 2.733561 3.402694 0.000000 15 H 2.454164 3.789446 4.278593 1.091319 0.000000 16 H 3.085182 2.587748 3.788733 1.090433 1.812620 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 -1.431262 -0.000471 -0.262078 2 6 0 -0.947296 -1.213858 0.254172 3 1 0 -1.817050 -0.001114 -1.283099 4 1 0 -0.817638 -1.293487 1.334009 5 1 0 -1.320738 -2.139159 -0.188048 6 6 0 -0.950407 1.214322 0.254133 7 1 0 -1.322440 2.139444 -0.189392 8 1 0 -0.821573 1.294427 1.333965 9 6 0 1.431200 -0.000478 0.262154 10 6 0 0.947309 -1.213845 -0.254211 11 1 0 1.816820 -0.001123 1.283238 12 1 0 0.817866 -1.293408 -1.334075 13 1 0 1.320669 -2.139161 0.188051 14 6 0 0.950435 1.214299 -0.254172 15 1 0 1.322395 2.139432 0.189395 16 1 0 0.821816 1.294337 -1.334031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398952 4.0701006 2.4682704 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8837051638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556856545 A.U. after 12 cycles Convg = 0.3100D-08 -V/T = 2.0101 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 -0.000298656 0.000768469 -0.001580141 2 6 -0.000463520 -0.004294984 0.001178040 3 1 -0.000045801 0.000008911 0.000689676 4 1 0.000170149 0.000126731 -0.001204562 5 1 0.001252031 0.000222920 0.000401621 6 6 -0.001076293 0.003524554 0.000868887 7 1 0.001191114 -0.000247605 0.000336879 8 1 0.000427703 -0.000108974 -0.001229971 9 6 0.000305115 0.000768709 0.001568500 10 6 0.000469597 -0.004295652 -0.001166826 11 1 0.000044401 0.000008856 -0.000689118 12 1 -0.000180291 0.000124185 0.001202595 13 1 -0.001250503 0.000223258 -0.000405355 14 6 0.001082356 0.003524824 -0.000857726 15 1 -0.001189646 -0.000247863 -0.000340575 16 1 -0.000437754 -0.000106337 0.001228075 ------------------------------------------------------------------- Cartesian Forces: Max 0.004295652 RMS 0.001363044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003707504 RMS 0.000724704 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01631 0.00612 0.02044 0.02289 0.03041 Eigenvalues --- 0.03246 0.03822 0.05078 0.05102 0.05396 Eigenvalues --- 0.05802 0.06414 0.06505 0.06657 0.06726 Eigenvalues --- 0.09955 0.10764 0.10812 0.12821 0.13746 Eigenvalues --- 0.13931 0.14166 0.14461 0.14795 0.14868 Eigenvalues --- 0.15078 0.15422 0.18123 0.28266 0.28289 Eigenvalues --- 0.30404 0.30698 0.31724 0.31828 0.32288 Eigenvalues --- 0.33276 0.36497 0.36763 0.41811 0.44758 Eigenvalues --- 0.47437 0.48319 Eigenvectors required to have negative eigenvalues: R13 R6 R16 R14 R10 1 0.36956 -0.36115 0.24603 0.24597 -0.24117 R8 R15 R17 R7 R9 1 -0.24112 0.17891 0.17885 -0.16971 -0.16965 RFO step: Lambda0=3.659115961D-06 Lambda=-2.36611658D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00421153 RMS(Int)= 0.00003844 Iteration 2 RMS(Cart)= 0.00002262 RMS(Int)= 0.00002872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65441 0.00371 0.00000 0.00468 0.00468 2.65908 R2 2.06259 -0.00063 0.00000 -0.00199 -0.00199 2.06060 R3 2.65466 0.00289 0.00000 0.00484 0.00484 2.65950 R4 2.06076 -0.00100 0.00000 -0.00373 -0.00371 2.05704 R5 2.06249 -0.00041 0.00000 -0.00284 -0.00284 2.05965 R6 3.70694 0.00035 0.00000 0.02472 0.02473 3.73166 R7 4.48970 -0.00017 0.00000 0.00707 0.00706 4.49676 R8 4.63049 -0.00050 0.00000 0.00585 0.00585 4.63634 R9 4.48937 -0.00017 0.00000 0.00709 0.00708 4.49646 R10 4.63065 -0.00050 0.00000 0.00587 0.00587 4.63652 R11 2.06229 -0.00047 0.00000 -0.00272 -0.00271 2.05958 R12 2.06063 -0.00091 0.00000 -0.00349 -0.00348 2.05715 R13 3.71828 0.00048 0.00000 0.01361 0.01362 3.73190 R14 4.63875 -0.00040 0.00000 -0.00146 -0.00147 4.63728 R15 4.49955 -0.00027 0.00000 -0.00086 -0.00086 4.49869 R16 4.63890 -0.00040 0.00000 -0.00144 -0.00144 4.63746 R17 4.49922 -0.00026 0.00000 -0.00082 -0.00083 4.49839 R18 2.65440 0.00371 0.00000 0.00468 0.00468 2.65908 R19 2.06259 -0.00063 0.00000 -0.00199 -0.00199 2.06060 R20 2.65465 0.00289 0.00000 0.00484 0.00484 2.65950 R21 2.06075 -0.00099 0.00000 -0.00372 -0.00371 2.05704 R22 2.06249 -0.00041 0.00000 -0.00284 -0.00284 2.05965 R23 2.06229 -0.00047 0.00000 -0.00272 -0.00272 2.05958 R24 2.06062 -0.00091 0.00000 -0.00348 -0.00348 2.05714 A1 2.05452 -0.00042 0.00000 -0.00130 -0.00133 2.05319 A2 2.08750 0.00095 0.00000 0.00809 0.00806 2.09556 A3 2.05471 -0.00044 0.00000 -0.00170 -0.00174 2.05297 A4 2.05780 -0.00024 0.00000 0.00117 0.00107 2.05887 A5 2.05505 0.00084 0.00000 0.00990 0.00983 2.06489 A6 1.81061 -0.00031 0.00000 -0.00575 -0.00572 1.80488 A7 1.61002 0.00005 0.00000 -0.00393 -0.00391 1.60612 A8 2.25904 -0.00033 0.00000 -0.00602 -0.00602 2.25303 A9 1.96058 -0.00023 0.00000 0.00356 0.00347 1.96405 A10 2.17874 -0.00019 0.00000 -0.00859 -0.00861 2.17013 A11 1.45967 0.00009 0.00000 -0.00598 -0.00597 1.45369 A12 1.52575 -0.00015 0.00000 -0.00677 -0.00675 1.51900 A13 1.55641 -0.00046 0.00000 -0.00966 -0.00963 1.54678 A14 0.76938 -0.00028 0.00000 -0.00146 -0.00148 0.76790 A15 2.05672 0.00075 0.00000 0.00775 0.00771 2.06443 A16 2.05767 -0.00015 0.00000 0.00074 0.00068 2.05835 A17 1.80878 -0.00023 0.00000 -0.00377 -0.00376 1.80502 A18 2.25640 -0.00026 0.00000 -0.00344 -0.00344 2.25296 A19 1.60954 0.00005 0.00000 -0.00280 -0.00278 1.60676 A20 1.96109 -0.00017 0.00000 0.00299 0.00293 1.96402 A21 1.55624 -0.00046 0.00000 -0.00834 -0.00833 1.54791 A22 1.52495 -0.00016 0.00000 -0.00582 -0.00581 1.51914 A23 1.45961 -0.00003 0.00000 -0.00535 -0.00535 1.45426 A24 2.17743 -0.00030 0.00000 -0.00663 -0.00664 2.17079 A25 0.76786 -0.00026 0.00000 -0.00020 -0.00021 0.76765 A26 2.05455 -0.00042 0.00000 -0.00133 -0.00136 2.05319 A27 2.08745 0.00095 0.00000 0.00812 0.00809 2.09554 A28 2.05473 -0.00044 0.00000 -0.00173 -0.00177 2.05297 A29 1.81054 -0.00031 0.00000 -0.00575 -0.00573 1.80482 A30 0.76938 -0.00028 0.00000 -0.00146 -0.00149 0.76790 A31 1.60994 0.00005 0.00000 -0.00393 -0.00391 1.60603 A32 2.17899 -0.00019 0.00000 -0.00862 -0.00863 2.17035 A33 1.52560 -0.00015 0.00000 -0.00677 -0.00675 1.51885 A34 2.25895 -0.00033 0.00000 -0.00603 -0.00602 2.25293 A35 1.45989 0.00008 0.00000 -0.00600 -0.00599 1.45390 A36 1.55634 -0.00046 0.00000 -0.00967 -0.00964 1.54670 A37 2.05776 -0.00024 0.00000 0.00118 0.00108 2.05884 A38 2.05505 0.00084 0.00000 0.00991 0.00984 2.06489 A39 1.96061 -0.00023 0.00000 0.00357 0.00347 1.96408 A40 1.80871 -0.00023 0.00000 -0.00378 -0.00376 1.80495 A41 0.76787 -0.00026 0.00000 -0.00020 -0.00022 0.76765 A42 2.25631 -0.00026 0.00000 -0.00344 -0.00344 2.25287 A43 1.55616 -0.00046 0.00000 -0.00835 -0.00834 1.54783 A44 1.45983 -0.00003 0.00000 -0.00537 -0.00537 1.45446 A45 1.60945 0.00005 0.00000 -0.00280 -0.00278 1.60667 A46 1.52481 -0.00015 0.00000 -0.00583 -0.00582 1.51899 A47 2.17768 -0.00030 0.00000 -0.00666 -0.00667 2.17101 A48 2.05672 0.00075 0.00000 0.00776 0.00771 2.06443 A49 2.05762 -0.00015 0.00000 0.00075 0.00069 2.05832 A50 1.96112 -0.00017 0.00000 0.00300 0.00294 1.96406 D1 -2.85589 -0.00020 0.00000 -0.00498 -0.00500 -2.86089 D2 -0.41499 0.00025 0.00000 0.01754 0.01759 -0.39740 D3 1.55740 0.00002 0.00000 0.00731 0.00729 1.56469 D4 1.12552 0.00012 0.00000 0.00806 0.00806 1.13357 D5 1.57997 0.00016 0.00000 0.00762 0.00761 1.58758 D6 0.72992 -0.00029 0.00000 -0.01681 -0.01683 0.71309 D7 -3.11236 0.00016 0.00000 0.00571 0.00576 -3.10661 D8 -1.13997 -0.00006 0.00000 -0.00452 -0.00454 -1.14451 D9 -1.57185 0.00003 0.00000 -0.00377 -0.00378 -1.57563 D10 -1.11740 0.00008 0.00000 -0.00421 -0.00423 -1.12163 D11 3.10857 -0.00019 0.00000 -0.00195 -0.00198 3.10659 D12 -0.73054 0.00036 0.00000 0.01590 0.01592 -0.71462 D13 1.13801 0.00003 0.00000 0.00601 0.00602 1.14403 D14 1.11449 -0.00004 0.00000 0.00588 0.00589 1.12038 D15 1.56917 -0.00005 0.00000 0.00594 0.00594 1.57512 D16 0.41125 -0.00028 0.00000 -0.01388 -0.01392 0.39733 D17 2.85532 0.00027 0.00000 0.00397 0.00398 2.85930 D18 -1.55931 -0.00006 0.00000 -0.00592 -0.00591 -1.56523 D19 -1.58284 -0.00013 0.00000 -0.00605 -0.00605 -1.58888 D20 -1.12815 -0.00014 0.00000 -0.00600 -0.00599 -1.13414 D21 0.95010 -0.00091 0.00000 -0.00530 -0.00531 0.94480 D22 -0.94769 0.00072 0.00000 0.00404 0.00405 -0.94364 D23 1.55724 0.00002 0.00000 0.00725 0.00724 1.56447 D24 1.12531 0.00012 0.00000 0.00801 0.00801 1.13332 D25 1.57976 0.00017 0.00000 0.00756 0.00755 1.58731 D26 -2.85588 -0.00021 0.00000 -0.00506 -0.00508 -2.86095 D27 -0.41499 0.00025 0.00000 0.01750 0.01755 -0.39744 D28 -1.14017 -0.00006 0.00000 -0.00449 -0.00451 -1.14467 D29 -1.57209 0.00004 0.00000 -0.00373 -0.00374 -1.57583 D30 -1.11764 0.00008 0.00000 -0.00418 -0.00419 -1.12183 D31 0.72991 -0.00029 0.00000 -0.01680 -0.01682 0.71308 D32 -3.11239 0.00016 0.00000 0.00576 0.00581 -3.10659 D33 1.13820 0.00003 0.00000 0.00598 0.00599 1.14419 D34 1.11473 -0.00005 0.00000 0.00585 0.00585 1.12058 D35 1.56941 -0.00006 0.00000 0.00590 0.00591 1.57532 D36 3.10860 -0.00019 0.00000 -0.00200 -0.00203 3.10657 D37 -0.73053 0.00036 0.00000 0.01589 0.01591 -0.71462 D38 -1.55915 -0.00006 0.00000 -0.00587 -0.00586 -1.56501 D39 -1.58263 -0.00014 0.00000 -0.00600 -0.00599 -1.58862 D40 -1.12794 -0.00015 0.00000 -0.00594 -0.00594 -1.13388 D41 0.41124 -0.00027 0.00000 -0.01384 -0.01387 0.39737 D42 2.85530 0.00027 0.00000 0.00405 0.00406 2.85936 Item Value Threshold Converged? Maximum Force 0.003708 0.000015 NO RMS Force 0.000725 0.000010 NO Maximum Displacement 0.012780 0.000060 NO RMS Displacement 0.004203 0.000040 NO Predicted change in Energy=-1.172806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428276 -0.000156 -0.271768 2 6 0 -0.955531 -1.219014 0.248715 3 1 0 -1.809510 -0.000291 -1.293376 4 1 0 -0.825985 -1.297754 1.326648 5 1 0 -1.315632 -2.145927 -0.197475 6 6 0 -0.955704 1.219210 0.248274 7 1 0 -1.316243 2.145565 -0.198625 8 1 0 -0.827739 1.298389 1.326417 9 6 0 1.428173 -0.000163 0.271864 10 6 0 0.955504 -1.219012 -0.248710 11 1 0 1.809181 -0.000301 1.293556 12 1 0 0.826149 -1.297710 -1.326666 13 1 0 1.315503 -2.145933 0.197544 14 6 0 0.955690 1.219197 -0.248268 15 1 0 1.316138 2.145557 0.198694 16 1 0 0.827917 1.298336 -1.326436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407127 0.000000 3 H 1.090423 2.143038 0.000000 4 H 2.145099 1.088540 3.084681 0.000000 5 H 2.150010 1.089920 2.459404 1.811657 0.000000 6 C 1.407345 2.438224 2.143093 2.741318 3.413559 7 H 2.149888 3.413301 2.458961 3.797796 4.291493 8 H 2.145008 2.741367 3.084438 2.596144 3.797842 9 C 2.907720 2.677346 3.596188 2.806696 3.514691 10 C 2.677414 1.974712 3.197172 2.379423 2.453539 11 H 3.596021 3.196966 4.448274 2.937445 4.073248 12 H 2.806936 2.379581 2.937874 3.125640 2.565497 13 H 3.514675 2.453446 4.073369 2.565201 2.660623 14 C 2.677810 3.137616 3.197770 3.462624 4.060239 15 H 3.515285 4.059966 4.074385 4.209200 5.049753 16 H 2.808703 3.463935 2.939991 4.063733 4.210974 6 7 8 9 10 6 C 0.000000 7 H 1.089881 0.000000 8 H 1.088595 1.811656 0.000000 9 C 2.677741 3.515300 2.808463 0.000000 10 C 3.137616 4.060015 3.463854 1.407126 0.000000 11 H 3.197564 4.074264 2.939562 1.090423 2.143037 12 H 3.462705 4.209331 4.063734 2.145078 1.088539 13 H 4.060190 5.049752 4.210843 2.150011 1.089920 14 C 1.974837 2.454038 2.380446 1.407344 2.438209 15 H 2.453945 2.662197 2.566255 2.149889 3.413291 16 H 2.380604 2.566549 3.127112 2.144987 2.741316 11 12 13 14 15 11 H 0.000000 12 H 3.084670 0.000000 13 H 2.459410 1.811676 0.000000 14 C 2.143092 2.741267 3.413549 0.000000 15 H 2.458967 3.797750 4.291491 1.089881 0.000000 16 H 3.084428 2.596047 3.797795 1.088593 1.811675 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 -1.429840 -0.000163 -0.263309 2 6 0 -0.954015 -1.219021 0.254361 3 1 0 -1.817129 -0.000298 -1.282636 4 1 0 -0.818075 -1.297761 1.331505 5 1 0 -1.316757 -2.145934 -0.189685 6 6 0 -0.954191 1.219203 0.253920 7 1 0 -1.317376 2.145558 -0.190832 8 1 0 -0.819831 1.298382 1.331285 9 6 0 1.429785 -0.000170 0.263365 10 6 0 0.954035 -1.219018 -0.254395 11 1 0 1.816849 -0.000307 1.282778 12 1 0 0.818287 -1.297716 -1.331565 13 1 0 1.316676 -2.145940 0.189715 14 6 0 0.954223 1.219191 -0.253954 15 1 0 1.317317 2.145551 0.190861 16 1 0 0.820055 1.298330 -1.331345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103784 4.0597243 2.4554114 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4764182644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556970172 A.U. after 10 cycles Convg = 0.5338D-08 -V/T = 2.0102 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 -0.000331398 0.000075589 0.000188750 2 6 0.000055178 0.000213362 -0.000147043 3 1 -0.000126924 -0.000015561 -0.000035009 4 1 0.000068966 -0.000025106 -0.000024430 5 1 0.000245341 0.000066250 -0.000121467 6 6 0.000075763 -0.000331790 -0.000178679 7 1 0.000261948 -0.000027557 -0.000125366 8 1 0.000151225 0.000044837 -0.000062375 9 6 0.000335689 0.000075634 -0.000193908 10 6 -0.000053361 0.000215120 0.000153792 11 1 0.000128606 -0.000015560 0.000034906 12 1 -0.000076560 -0.000027531 0.000023861 13 1 -0.000242539 0.000066430 0.000117915 14 6 -0.000073936 -0.000333702 0.000185467 15 1 -0.000259192 -0.000027717 0.000121845 16 1 -0.000158806 0.000047301 0.000061742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335689 RMS 0.000156941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000224811 RMS 0.000084996 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01655 0.00596 0.01988 0.02286 0.03054 Eigenvalues --- 0.03238 0.03804 0.05094 0.05112 0.05377 Eigenvalues --- 0.05767 0.05999 0.06469 0.06597 0.06705 Eigenvalues --- 0.10026 0.10823 0.10863 0.12809 0.13864 Eigenvalues --- 0.13971 0.14234 0.14604 0.14834 0.14917 Eigenvalues --- 0.15121 0.15697 0.18108 0.28354 0.28366 Eigenvalues --- 0.30443 0.30785 0.31725 0.31882 0.32351 Eigenvalues --- 0.33349 0.36497 0.36760 0.41755 0.44798 Eigenvalues --- 0.47437 0.48698 Eigenvectors required to have negative eigenvalues: R6 R13 R16 R14 R8 1 -0.36759 0.36272 0.24667 0.24654 -0.23933 R10 R15 R17 R9 R7 1 -0.23932 0.18084 0.18065 -0.16916 -0.16908 RFO step: Lambda0=5.258927021D-08 Lambda=-7.44445459D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102190 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65908 -0.00017 0.00000 -0.00032 -0.00032 2.65876 R2 2.06060 0.00008 0.00000 0.00025 0.00025 2.06085 R3 2.65950 -0.00022 0.00000 -0.00076 -0.00076 2.65874 R4 2.05704 0.00005 0.00000 0.00001 0.00001 2.05705 R5 2.05965 -0.00007 0.00000 -0.00037 -0.00037 2.05928 R6 3.73166 0.00008 0.00000 0.00092 0.00093 3.73259 R7 4.49676 -0.00006 0.00000 -0.00073 -0.00073 4.49603 R8 4.63634 -0.00008 0.00000 -0.00161 -0.00161 4.63473 R9 4.49646 -0.00006 0.00000 -0.00068 -0.00068 4.49578 R10 4.63652 -0.00008 0.00000 -0.00164 -0.00164 4.63488 R11 2.05958 -0.00004 0.00000 -0.00034 -0.00034 2.05924 R12 2.05715 0.00005 0.00000 -0.00005 -0.00005 2.05710 R13 3.73190 0.00007 0.00000 0.00248 0.00248 3.73438 R14 4.63728 -0.00009 0.00000 -0.00060 -0.00060 4.63668 R15 4.49869 -0.00011 0.00000 -0.00100 -0.00101 4.49768 R16 4.63746 -0.00009 0.00000 -0.00062 -0.00062 4.63684 R17 4.49839 -0.00011 0.00000 -0.00096 -0.00096 4.49743 R18 2.65908 -0.00017 0.00000 -0.00032 -0.00032 2.65876 R19 2.06060 0.00008 0.00000 0.00025 0.00025 2.06085 R20 2.65950 -0.00022 0.00000 -0.00076 -0.00076 2.65874 R21 2.05704 0.00005 0.00000 0.00001 0.00001 2.05705 R22 2.05965 -0.00007 0.00000 -0.00037 -0.00037 2.05928 R23 2.05958 -0.00004 0.00000 -0.00034 -0.00034 2.05924 R24 2.05714 0.00005 0.00000 -0.00005 -0.00004 2.05710 A1 2.05319 0.00009 0.00000 0.00059 0.00059 2.05378 A2 2.09556 -0.00022 0.00000 -0.00114 -0.00114 2.09442 A3 2.05297 0.00010 0.00000 0.00079 0.00079 2.05376 A4 2.05887 0.00004 0.00000 0.00015 0.00015 2.05902 A5 2.06489 -0.00005 0.00000 -0.00002 -0.00002 2.06487 A6 1.80488 0.00010 0.00000 0.00077 0.00077 1.80566 A7 1.60612 0.00003 0.00000 0.00046 0.00046 1.60657 A8 2.25303 0.00010 0.00000 0.00100 0.00100 2.25403 A9 1.96405 0.00005 0.00000 0.00080 0.00080 1.96485 A10 2.17013 -0.00006 0.00000 -0.00071 -0.00071 2.16942 A11 1.45369 -0.00006 0.00000 -0.00090 -0.00090 1.45279 A12 1.51900 -0.00005 0.00000 -0.00131 -0.00131 1.51769 A13 1.54678 -0.00009 0.00000 -0.00139 -0.00139 1.54540 A14 0.76790 0.00002 0.00000 0.00036 0.00036 0.76826 A15 2.06443 -0.00004 0.00000 0.00039 0.00039 2.06482 A16 2.05835 0.00006 0.00000 0.00060 0.00059 2.05894 A17 1.80502 0.00011 0.00000 0.00045 0.00045 1.80547 A18 2.25296 0.00011 0.00000 0.00062 0.00062 2.25358 A19 1.60676 0.00004 0.00000 -0.00002 -0.00002 1.60673 A20 1.96402 0.00003 0.00000 0.00092 0.00092 1.96494 A21 1.54791 -0.00011 0.00000 -0.00187 -0.00187 1.54604 A22 1.51914 -0.00006 0.00000 -0.00138 -0.00138 1.51776 A23 1.45426 -0.00009 0.00000 -0.00155 -0.00155 1.45271 A24 2.17079 -0.00008 0.00000 -0.00156 -0.00156 2.16922 A25 0.76765 0.00003 0.00000 0.00031 0.00031 0.76796 A26 2.05319 0.00009 0.00000 0.00059 0.00059 2.05377 A27 2.09554 -0.00022 0.00000 -0.00113 -0.00113 2.09441 A28 2.05297 0.00010 0.00000 0.00078 0.00078 2.05375 A29 1.80482 0.00010 0.00000 0.00078 0.00078 1.80560 A30 0.76790 0.00002 0.00000 0.00036 0.00036 0.76826 A31 1.60603 0.00003 0.00000 0.00047 0.00047 1.60650 A32 2.17035 -0.00006 0.00000 -0.00075 -0.00075 2.16960 A33 1.51885 -0.00005 0.00000 -0.00129 -0.00129 1.51756 A34 2.25293 0.00010 0.00000 0.00102 0.00102 2.25395 A35 1.45390 -0.00006 0.00000 -0.00093 -0.00093 1.45296 A36 1.54670 -0.00009 0.00000 -0.00137 -0.00137 1.54533 A37 2.05884 0.00004 0.00000 0.00016 0.00016 2.05900 A38 2.06489 -0.00005 0.00000 -0.00002 -0.00002 2.06487 A39 1.96408 0.00004 0.00000 0.00080 0.00080 1.96488 A40 1.80495 0.00011 0.00000 0.00046 0.00046 1.80541 A41 0.76765 0.00003 0.00000 0.00031 0.00031 0.76796 A42 2.25287 0.00012 0.00000 0.00064 0.00064 2.25350 A43 1.54783 -0.00011 0.00000 -0.00186 -0.00186 1.54597 A44 1.45446 -0.00009 0.00000 -0.00159 -0.00158 1.45288 A45 1.60667 0.00004 0.00000 -0.00001 -0.00001 1.60666 A46 1.51899 -0.00006 0.00000 -0.00136 -0.00136 1.51763 A47 2.17101 -0.00008 0.00000 -0.00160 -0.00160 2.16941 A48 2.06443 -0.00004 0.00000 0.00039 0.00039 2.06482 A49 2.05832 0.00007 0.00000 0.00060 0.00060 2.05892 A50 1.96406 0.00003 0.00000 0.00092 0.00092 1.96497 D1 -2.86089 0.00000 0.00000 0.00091 0.00091 -2.85998 D2 -0.39740 0.00007 0.00000 0.00263 0.00263 -0.39477 D3 1.56469 0.00003 0.00000 0.00144 0.00144 1.56613 D4 1.13357 0.00003 0.00000 0.00138 0.00138 1.13496 D5 1.58758 -0.00003 0.00000 0.00134 0.00134 1.58892 D6 0.71309 0.00006 0.00000 0.00009 0.00009 0.71318 D7 -3.10661 0.00013 0.00000 0.00181 0.00181 -3.10479 D8 -1.14451 0.00009 0.00000 0.00062 0.00062 -1.14389 D9 -1.57563 0.00008 0.00000 0.00057 0.00057 -1.57506 D10 -1.12163 0.00003 0.00000 0.00052 0.00052 -1.12110 D11 3.10659 -0.00013 0.00000 -0.00215 -0.00215 3.10444 D12 -0.71462 -0.00004 0.00000 0.00108 0.00108 -0.71354 D13 1.14403 -0.00009 0.00000 -0.00063 -0.00063 1.14340 D14 1.12038 -0.00002 0.00000 -0.00018 -0.00018 1.12019 D15 1.57512 -0.00008 0.00000 -0.00057 -0.00057 1.57454 D16 0.39733 -0.00007 0.00000 -0.00292 -0.00292 0.39441 D17 2.85930 0.00002 0.00000 0.00031 0.00031 2.85962 D18 -1.56523 -0.00003 0.00000 -0.00140 -0.00140 -1.56663 D19 -1.58888 0.00004 0.00000 -0.00095 -0.00095 -1.58983 D20 -1.13414 -0.00002 0.00000 -0.00134 -0.00134 -1.13548 D21 0.94480 0.00015 0.00000 0.00051 0.00051 0.94531 D22 -0.94364 -0.00016 0.00000 -0.00091 -0.00091 -0.94455 D23 1.56447 0.00003 0.00000 0.00146 0.00146 1.56593 D24 1.13332 0.00003 0.00000 0.00141 0.00141 1.13472 D25 1.58731 -0.00002 0.00000 0.00136 0.00136 1.58868 D26 -2.86095 0.00000 0.00000 0.00090 0.00090 -2.86005 D27 -0.39744 0.00007 0.00000 0.00262 0.00262 -0.39482 D28 -1.14467 0.00009 0.00000 0.00065 0.00065 -1.14402 D29 -1.57583 0.00009 0.00000 0.00061 0.00061 -1.57523 D30 -1.12183 0.00003 0.00000 0.00056 0.00056 -1.12127 D31 0.71308 0.00005 0.00000 0.00010 0.00010 0.71318 D32 -3.10659 0.00013 0.00000 0.00182 0.00182 -3.10477 D33 1.14419 -0.00009 0.00000 -0.00066 -0.00066 1.14353 D34 1.12058 -0.00002 0.00000 -0.00022 -0.00022 1.12036 D35 1.57532 -0.00008 0.00000 -0.00061 -0.00061 1.57471 D36 3.10657 -0.00013 0.00000 -0.00216 -0.00216 3.10442 D37 -0.71462 -0.00004 0.00000 0.00108 0.00108 -0.71355 D38 -1.56501 -0.00003 0.00000 -0.00141 -0.00141 -1.56642 D39 -1.58862 0.00004 0.00000 -0.00097 -0.00097 -1.58959 D40 -1.13388 -0.00002 0.00000 -0.00137 -0.00137 -1.13525 D41 0.39737 -0.00007 0.00000 -0.00291 -0.00291 0.39446 D42 2.85936 0.00002 0.00000 0.00032 0.00032 2.85968 Item Value Threshold Converged? Maximum Force 0.000225 0.000015 NO RMS Force 0.000085 0.000010 NO Maximum Displacement 0.004667 0.000060 NO RMS Displacement 0.001022 0.000040 NO Predicted change in Energy=-3.695987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429398 -0.000080 -0.272257 2 6 0 -0.955888 -1.218406 0.248321 3 1 0 -1.811947 -0.000234 -1.293515 4 1 0 -0.825893 -1.296951 1.326217 5 1 0 -1.314334 -2.145418 -0.198516 6 6 0 -0.956422 1.218521 0.248119 7 1 0 -1.315031 2.145254 -0.199111 8 1 0 -0.826812 1.297334 1.326069 9 6 0 1.429309 -0.000088 0.272340 10 6 0 0.955859 -1.218406 -0.248310 11 1 0 1.811651 -0.000243 1.293676 12 1 0 0.826024 -1.296923 -1.326226 13 1 0 1.314217 -2.145423 0.198585 14 6 0 0.956407 1.218511 -0.248108 15 1 0 1.314937 2.145245 0.199181 16 1 0 0.826956 1.297297 -1.326078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406958 0.000000 3 H 1.090555 2.143370 0.000000 4 H 2.145044 1.088544 3.084927 0.000000 5 H 2.149686 1.089724 2.459361 1.811982 0.000000 6 C 1.406942 2.436927 2.143343 2.739878 3.412282 7 H 2.149625 3.412240 2.459219 3.796664 4.290672 8 H 2.145004 2.739918 3.084865 2.594286 3.796653 9 C 2.910119 2.678440 3.599672 2.806857 3.514502 10 C 2.678497 1.975201 3.199554 2.379064 2.452674 11 H 3.599521 3.199369 4.452417 2.939243 4.074333 12 H 2.807059 2.379196 2.939619 3.124785 2.563748 13 H 3.514486 2.452593 4.074445 2.563499 2.658377 14 C 2.679107 3.137176 3.200312 3.461595 4.058908 15 H 3.515118 4.058720 4.075368 4.207385 5.047873 16 H 2.808000 3.462084 2.940826 4.061613 4.208183 6 7 8 9 10 6 C 0.000000 7 H 1.089702 0.000000 8 H 1.088570 1.812043 0.000000 9 C 2.679050 3.515133 2.807798 0.000000 10 C 3.137176 4.058764 3.462013 1.406957 0.000000 11 H 3.200126 4.075256 2.940450 1.090556 2.143366 12 H 3.461666 4.207503 4.061613 2.145029 1.088543 13 H 4.058864 5.047872 4.208064 2.149686 1.089723 14 C 1.976147 2.453708 2.379940 1.406942 2.436917 15 H 2.453628 2.659957 2.564355 2.149625 3.412233 16 H 2.380072 2.564604 3.125513 2.144988 2.739883 11 12 13 14 15 11 H 0.000000 12 H 3.084919 0.000000 13 H 2.459362 1.811997 0.000000 14 C 2.143339 2.739844 3.412274 0.000000 15 H 2.459221 3.796633 4.290669 1.089701 0.000000 16 H 3.084857 2.594220 3.796622 1.088569 1.812058 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 -1.431118 -0.000088 -0.262967 2 6 0 -0.954227 -1.218413 0.254518 3 1 0 -1.820306 -0.000242 -1.281712 4 1 0 -0.817218 -1.296959 1.331545 5 1 0 -1.315572 -2.145426 -0.189976 6 6 0 -0.954767 1.218514 0.254320 7 1 0 -1.316281 2.145246 -0.190567 8 1 0 -0.818142 1.297327 1.331403 9 6 0 1.431074 -0.000091 0.263010 10 6 0 0.954247 -1.218409 -0.254547 11 1 0 1.820056 -0.000245 1.281836 12 1 0 0.817398 -1.296927 -1.331595 13 1 0 1.315508 -2.145426 0.190006 14 6 0 0.954791 1.218507 -0.254349 15 1 0 1.316224 2.145242 0.190597 16 1 0 0.818327 1.297293 -1.331453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5141840 4.0556441 2.4549977 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4774795267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556975136 A.U. after 8 cycles Convg = 0.7201D-08 -V/T = 2.0102 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 -0.000205144 0.000079892 0.000156438 2 6 0.000224691 0.000046206 -0.000117653 3 1 -0.000028060 -0.000003431 0.000040795 4 1 0.000011128 -0.000052039 -0.000045544 5 1 0.000138737 -0.000064349 -0.000075308 6 6 0.000119191 -0.000145081 -0.000116304 7 1 0.000157367 0.000080692 -0.000083864 8 1 0.000056966 0.000058119 -0.000073554 9 6 0.000207685 0.000079919 -0.000159501 10 6 -0.000223431 0.000048009 0.000122770 11 1 0.000030119 -0.000003425 -0.000041558 12 1 -0.000017190 -0.000053950 0.000045277 13 1 -0.000136240 -0.000064503 0.000072358 14 6 -0.000117902 -0.000146926 0.000121439 15 1 -0.000154901 0.000080841 0.000080925 16 1 -0.000063017 0.000060026 0.000073283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224691 RMS 0.000107368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078445 RMS 0.000038723 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01770 0.00968 0.01695 0.02286 0.02882 Eigenvalues --- 0.03238 0.03647 0.04320 0.05103 0.05132 Eigenvalues --- 0.05374 0.05763 0.06463 0.06590 0.06700 Eigenvalues --- 0.10019 0.10820 0.10859 0.12470 0.13864 Eigenvalues --- 0.13971 0.14234 0.14409 0.14832 0.14916 Eigenvalues --- 0.15120 0.15994 0.18103 0.28369 0.28379 Eigenvalues --- 0.30448 0.30794 0.31780 0.31894 0.32361 Eigenvalues --- 0.33374 0.36497 0.36736 0.41764 0.44770 Eigenvalues --- 0.47437 0.49105 Eigenvectors required to have negative eigenvalues: R6 R13 R10 R8 R14 1 -0.37355 0.35507 -0.26101 -0.26072 0.22209 R16 R7 R9 R17 R15 1 0.22191 -0.17895 -0.17846 0.16265 0.16226 RFO step: Lambda0=2.139182677D-07 Lambda=-7.41382230D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143374 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65876 0.00007 0.00000 0.00023 0.00023 2.65899 R2 2.06085 -0.00003 0.00000 -0.00015 -0.00015 2.06070 R3 2.65874 -0.00001 0.00000 0.00058 0.00058 2.65932 R4 2.05705 -0.00001 0.00000 -0.00022 -0.00022 2.05683 R5 2.05928 0.00006 0.00000 -0.00006 -0.00006 2.05922 R6 3.73259 -0.00004 0.00000 -0.00248 -0.00248 3.73011 R7 4.49603 -0.00005 0.00000 -0.00277 -0.00277 4.49326 R8 4.63473 -0.00007 0.00000 -0.00472 -0.00472 4.63001 R9 4.49578 -0.00005 0.00000 -0.00266 -0.00266 4.49312 R10 4.63488 -0.00007 0.00000 -0.00479 -0.00479 4.63010 R11 2.05924 0.00007 0.00000 0.00002 0.00002 2.05926 R12 2.05710 -0.00002 0.00000 -0.00028 -0.00028 2.05682 R13 3.73438 -0.00002 0.00000 -0.00636 -0.00636 3.72802 R14 4.63668 -0.00006 0.00000 -0.00750 -0.00750 4.62918 R15 4.49768 -0.00007 0.00000 -0.00620 -0.00620 4.49149 R16 4.63684 -0.00006 0.00000 -0.00756 -0.00756 4.62927 R17 4.49743 -0.00007 0.00000 -0.00609 -0.00609 4.49135 R18 2.65876 0.00007 0.00000 0.00023 0.00023 2.65899 R19 2.06085 -0.00003 0.00000 -0.00015 -0.00015 2.06070 R20 2.65874 -0.00001 0.00000 0.00058 0.00058 2.65932 R21 2.05705 -0.00001 0.00000 -0.00022 -0.00022 2.05682 R22 2.05928 0.00006 0.00000 -0.00005 -0.00005 2.05922 R23 2.05924 0.00007 0.00000 0.00002 0.00002 2.05926 R24 2.05710 -0.00002 0.00000 -0.00028 -0.00028 2.05682 A1 2.05378 -0.00001 0.00000 0.00004 0.00004 2.05382 A2 2.09442 0.00000 0.00000 -0.00003 -0.00003 2.09439 A3 2.05376 0.00000 0.00000 0.00008 0.00008 2.05385 A4 2.05902 0.00002 0.00000 -0.00014 -0.00014 2.05888 A5 2.06487 0.00003 0.00000 0.00056 0.00056 2.06543 A6 1.80566 0.00002 0.00000 0.00081 0.00081 1.80646 A7 1.60657 0.00003 0.00000 0.00116 0.00116 1.60774 A8 2.25403 0.00004 0.00000 0.00142 0.00142 2.25545 A9 1.96485 -0.00003 0.00000 0.00014 0.00014 1.96498 A10 2.16942 0.00000 0.00000 -0.00003 -0.00003 2.16939 A11 1.45279 -0.00003 0.00000 -0.00091 -0.00091 1.45188 A12 1.51769 -0.00005 0.00000 -0.00200 -0.00200 1.51569 A13 1.54540 -0.00006 0.00000 -0.00153 -0.00153 1.54387 A14 0.76826 0.00001 0.00000 0.00066 0.00066 0.76892 A15 2.06482 0.00003 0.00000 0.00009 0.00009 2.06491 A16 2.05894 0.00003 0.00000 -0.00016 -0.00016 2.05878 A17 1.80547 0.00002 0.00000 0.00139 0.00139 1.80685 A18 2.25358 0.00005 0.00000 0.00228 0.00228 2.25586 A19 1.60673 0.00003 0.00000 0.00133 0.00133 1.60807 A20 1.96494 -0.00003 0.00000 -0.00005 -0.00005 1.96490 A21 1.54604 -0.00008 0.00000 -0.00145 -0.00145 1.54459 A22 1.51776 -0.00006 0.00000 -0.00169 -0.00169 1.51607 A23 1.45271 -0.00004 0.00000 -0.00089 -0.00089 1.45182 A24 2.16922 -0.00003 0.00000 0.00040 0.00040 2.16962 A25 0.76796 0.00001 0.00000 0.00116 0.00116 0.76912 A26 2.05377 -0.00001 0.00000 0.00003 0.00004 2.05381 A27 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09439 A28 2.05375 0.00000 0.00000 0.00008 0.00008 2.05383 A29 1.80560 0.00002 0.00000 0.00083 0.00083 1.80643 A30 0.76826 0.00001 0.00000 0.00066 0.00066 0.76891 A31 1.60650 0.00004 0.00000 0.00120 0.00120 1.60770 A32 2.16960 -0.00001 0.00000 -0.00011 -0.00011 2.16949 A33 1.51756 -0.00005 0.00000 -0.00194 -0.00194 1.51561 A34 2.25395 0.00004 0.00000 0.00146 0.00146 2.25541 A35 1.45296 -0.00003 0.00000 -0.00099 -0.00099 1.45198 A36 1.54533 -0.00006 0.00000 -0.00150 -0.00150 1.54383 A37 2.05900 0.00002 0.00000 -0.00013 -0.00013 2.05886 A38 2.06487 0.00003 0.00000 0.00056 0.00056 2.06542 A39 1.96488 -0.00003 0.00000 0.00013 0.00012 1.96500 A40 1.80541 0.00002 0.00000 0.00141 0.00141 1.80682 A41 0.76796 0.00001 0.00000 0.00116 0.00116 0.76912 A42 2.25350 0.00005 0.00000 0.00231 0.00231 2.25582 A43 1.54597 -0.00008 0.00000 -0.00142 -0.00142 1.54455 A44 1.45288 -0.00005 0.00000 -0.00096 -0.00096 1.45192 A45 1.60666 0.00003 0.00000 0.00137 0.00137 1.60803 A46 1.51763 -0.00006 0.00000 -0.00163 -0.00163 1.51600 A47 2.16941 -0.00003 0.00000 0.00032 0.00032 2.16972 A48 2.06482 0.00003 0.00000 0.00009 0.00009 2.06491 A49 2.05892 0.00004 0.00000 -0.00015 -0.00015 2.05877 A50 1.96497 -0.00003 0.00000 -0.00006 -0.00006 1.96491 D1 -2.85998 0.00002 0.00000 0.00300 0.00300 -2.85699 D2 -0.39477 0.00003 0.00000 0.00388 0.00388 -0.39089 D3 1.56613 0.00000 0.00000 0.00278 0.00278 1.56892 D4 1.13496 -0.00001 0.00000 0.00225 0.00225 1.13721 D5 1.58892 0.00001 0.00000 0.00342 0.00342 1.59233 D6 0.71318 0.00005 0.00000 0.00273 0.00273 0.71591 D7 -3.10479 0.00006 0.00000 0.00362 0.00362 -3.10118 D8 -1.14389 0.00004 0.00000 0.00251 0.00251 -1.14138 D9 -1.57506 0.00002 0.00000 0.00198 0.00198 -1.57308 D10 -1.12110 0.00004 0.00000 0.00315 0.00315 -1.11796 D11 3.10444 -0.00008 0.00000 -0.00228 -0.00228 3.10216 D12 -0.71354 -0.00004 0.00000 -0.00248 -0.00248 -0.71602 D13 1.14340 -0.00004 0.00000 -0.00186 -0.00186 1.14154 D14 1.12019 -0.00003 0.00000 -0.00221 -0.00221 1.11798 D15 1.57454 -0.00003 0.00000 -0.00108 -0.00108 1.57346 D16 0.39441 -0.00004 0.00000 -0.00254 -0.00254 0.39187 D17 2.85962 0.00000 0.00000 -0.00274 -0.00274 2.85688 D18 -1.56663 0.00000 0.00000 -0.00212 -0.00212 -1.56875 D19 -1.58983 0.00000 0.00000 -0.00247 -0.00247 -1.59231 D20 -1.13548 0.00001 0.00000 -0.00134 -0.00134 -1.13683 D21 0.94531 -0.00003 0.00000 -0.00134 -0.00134 0.94396 D22 -0.94455 0.00001 0.00000 0.00069 0.00069 -0.94386 D23 1.56593 0.00000 0.00000 0.00285 0.00285 1.56878 D24 1.13472 -0.00001 0.00000 0.00233 0.00233 1.13705 D25 1.58868 0.00001 0.00000 0.00350 0.00350 1.59218 D26 -2.86005 0.00002 0.00000 0.00301 0.00301 -2.85704 D27 -0.39482 0.00003 0.00000 0.00389 0.00389 -0.39093 D28 -1.14402 0.00004 0.00000 0.00259 0.00259 -1.14143 D29 -1.57523 0.00002 0.00000 0.00207 0.00207 -1.57316 D30 -1.12127 0.00004 0.00000 0.00323 0.00324 -1.11804 D31 0.71318 0.00005 0.00000 0.00274 0.00274 0.71593 D32 -3.10477 0.00006 0.00000 0.00362 0.00362 -3.10115 D33 1.14353 -0.00004 0.00000 -0.00193 -0.00193 1.14160 D34 1.12036 -0.00003 0.00000 -0.00230 -0.00230 1.11806 D35 1.57471 -0.00003 0.00000 -0.00117 -0.00117 1.57354 D36 3.10442 -0.00007 0.00000 -0.00229 -0.00229 3.10213 D37 -0.71355 -0.00004 0.00000 -0.00249 -0.00249 -0.71604 D38 -1.56642 -0.00001 0.00000 -0.00219 -0.00219 -1.56861 D39 -1.58959 0.00000 0.00000 -0.00256 -0.00256 -1.59215 D40 -1.13525 0.00001 0.00000 -0.00143 -0.00143 -1.13668 D41 0.39446 -0.00004 0.00000 -0.00254 -0.00254 0.39192 D42 2.85968 0.00000 0.00000 -0.00275 -0.00275 2.85694 Item Value Threshold Converged? Maximum Force 0.000078 0.000015 NO RMS Force 0.000039 0.000010 NO Maximum Displacement 0.005257 0.000060 NO RMS Displacement 0.001434 0.000040 NO Predicted change in Energy=-3.600194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429485 -0.000003 -0.272104 2 6 0 -0.955400 -1.218609 0.247618 3 1 0 -1.814265 -0.000039 -1.292437 4 1 0 -0.825841 -1.297882 1.325394 5 1 0 -1.312111 -2.145717 -0.200334 6 6 0 -0.954866 1.218667 0.247444 7 1 0 -1.312249 2.145566 -0.200447 8 1 0 -0.825410 1.298038 1.325221 9 6 0 1.429421 -0.000011 0.272161 10 6 0 0.955363 -1.218615 -0.247592 11 1 0 1.814066 -0.000048 1.292546 12 1 0 0.825894 -1.297879 -1.325378 13 1 0 1.312019 -2.145724 0.200402 14 6 0 0.954842 1.218663 -0.247418 15 1 0 1.312180 2.145559 0.200515 16 1 0 0.825477 1.298027 -1.325205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407078 0.000000 3 H 1.090475 2.143439 0.000000 4 H 2.144965 1.088426 3.084544 0.000000 5 H 2.150120 1.089694 2.459427 1.811941 0.000000 6 C 1.407249 2.437276 2.143605 2.740737 3.412801 7 H 2.149964 3.412591 2.459285 3.797646 4.291283 8 H 2.145055 2.740737 3.084634 2.595919 3.797847 9 C 2.910252 2.678237 3.601314 2.807129 3.513304 10 C 2.678267 1.973891 3.201166 2.377657 2.450141 11 H 3.601216 3.201048 4.454988 2.941864 4.074993 12 H 2.807241 2.377731 2.942093 3.123270 2.560394 13 H 3.513293 2.450094 4.075069 2.560252 2.654553 14 C 2.677830 3.135981 3.200821 3.460862 4.057136 15 H 3.513336 4.057310 4.075187 4.206396 5.046051 16 H 2.806912 3.461033 2.941816 4.060944 4.206423 6 7 8 9 10 6 C 0.000000 7 H 1.089711 0.000000 8 H 1.088422 1.811899 0.000000 9 C 2.677800 3.513348 2.806801 0.000000 10 C 3.135981 4.057339 3.460987 1.407079 0.000000 11 H 3.200702 4.075112 2.941587 1.090476 2.143432 12 H 3.460907 4.206476 4.060944 2.144956 1.088424 13 H 4.057106 5.046051 4.206343 2.150121 1.089694 14 C 1.972783 2.449706 2.376719 1.407250 2.437278 15 H 2.449659 2.654882 2.559794 2.149965 3.412592 16 H 2.376793 2.559936 3.122529 2.145047 2.740731 11 12 13 14 15 11 H 0.000000 12 H 3.084538 0.000000 13 H 2.459421 1.811950 0.000000 14 C 2.143598 2.740732 3.412802 0.000000 15 H 2.459279 3.797643 4.291283 1.089711 0.000000 16 H 3.084627 2.595906 3.797844 1.088420 1.811908 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 -1.431389 -0.000016 -0.261804 2 6 0 -0.953564 -1.218621 0.254484 3 1 0 -1.823521 -0.000053 -1.279334 4 1 0 -0.816233 -1.297893 1.331297 5 1 0 -1.313496 -2.145730 -0.190883 6 6 0 -0.953038 1.218655 0.254306 7 1 0 -1.313645 2.145553 -0.190995 8 1 0 -0.815810 1.298026 1.331121 9 6 0 1.431369 -0.000017 0.261821 10 6 0 0.953576 -1.218623 -0.254498 11 1 0 1.823366 -0.000054 1.279404 12 1 0 0.816335 -1.297887 -1.331322 13 1 0 1.313457 -2.145731 0.190911 14 6 0 0.953051 1.218655 -0.254321 15 1 0 1.313608 2.145552 0.191023 16 1 0 0.815913 1.298019 -1.331146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5140019 4.0599629 2.4558031 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5164395378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556979865 A.U. after 8 cycles Convg = 0.8224D-08 -V/T = 2.0102 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 -0.000233991 -0.000058407 0.000156823 2 6 0.000128137 0.000228646 -0.000138589 3 1 0.000057999 0.000006039 -0.000044938 4 1 0.000036702 -0.000081813 0.000032326 5 1 -0.000015201 -0.000039004 -0.000039513 6 6 0.000247009 -0.000188298 -0.000136493 7 1 0.000015794 0.000051966 -0.000029230 8 1 -0.000012722 0.000080873 0.000049461 9 6 0.000233719 -0.000058437 -0.000155995 10 6 -0.000127160 0.000230651 0.000141247 11 1 -0.000055933 0.000006042 0.000044120 12 1 -0.000040098 -0.000083108 -0.000033087 13 1 0.000016730 -0.000038831 0.000037618 14 6 -0.000246035 -0.000190275 0.000139153 15 1 -0.000014267 0.000051791 0.000027351 16 1 0.000009316 0.000082164 -0.000050255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247009 RMS 0.000115041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089598 RMS 0.000031684 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01887 0.00398 0.01281 0.02286 0.02787 Eigenvalues --- 0.03234 0.03696 0.04304 0.05097 0.05142 Eigenvalues --- 0.05371 0.05760 0.06462 0.06584 0.06698 Eigenvalues --- 0.10022 0.10806 0.10846 0.12419 0.13865 Eigenvalues --- 0.13969 0.14232 0.14337 0.14830 0.14910 Eigenvalues --- 0.15119 0.16125 0.18099 0.28362 0.28373 Eigenvalues --- 0.30443 0.30794 0.31566 0.31900 0.32365 Eigenvalues --- 0.33432 0.36497 0.36769 0.41769 0.44769 Eigenvalues --- 0.47437 0.49371 Eigenvectors required to have negative eigenvalues: R6 R13 R10 R8 R14 1 0.38176 -0.34785 0.25398 0.25385 -0.23021 R16 R7 R9 R17 R15 1 -0.23019 0.17573 0.17556 -0.16902 -0.16893 RFO step: Lambda0=9.301402367D-08 Lambda=-5.81564125D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141145 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65899 -0.00009 0.00000 0.00084 0.00084 2.65983 R2 2.06070 0.00002 0.00000 0.00000 0.00000 2.06070 R3 2.65932 -0.00004 0.00000 0.00086 0.00086 2.66017 R4 2.05683 0.00005 0.00000 0.00026 0.00025 2.05708 R5 2.05922 0.00004 0.00000 0.00025 0.00025 2.05947 R6 3.73011 -0.00003 0.00000 -0.01140 -0.01140 3.71871 R7 4.49326 -0.00003 0.00000 -0.00674 -0.00674 4.48652 R8 4.63001 0.00001 0.00000 -0.00807 -0.00807 4.62194 R9 4.49312 -0.00003 0.00000 -0.00664 -0.00664 4.48648 R10 4.63010 0.00000 0.00000 -0.00814 -0.00814 4.62196 R11 2.05926 0.00005 0.00000 0.00028 0.00028 2.05954 R12 2.05682 0.00005 0.00000 0.00022 0.00022 2.05704 R13 3.72802 -0.00006 0.00000 -0.01107 -0.01107 3.71695 R14 4.62918 -0.00002 0.00000 -0.00814 -0.00814 4.62104 R15 4.49149 -0.00002 0.00000 -0.00652 -0.00652 4.48497 R16 4.62927 -0.00002 0.00000 -0.00821 -0.00821 4.62106 R17 4.49135 -0.00002 0.00000 -0.00642 -0.00642 4.48493 R18 2.65899 -0.00009 0.00000 0.00084 0.00084 2.65983 R19 2.06070 0.00002 0.00000 0.00000 0.00000 2.06070 R20 2.65932 -0.00004 0.00000 0.00086 0.00086 2.66018 R21 2.05682 0.00005 0.00000 0.00026 0.00026 2.05708 R22 2.05922 0.00004 0.00000 0.00025 0.00025 2.05947 R23 2.05926 0.00005 0.00000 0.00028 0.00028 2.05954 R24 2.05682 0.00005 0.00000 0.00022 0.00022 2.05704 A1 2.05382 0.00001 0.00000 -0.00040 -0.00040 2.05343 A2 2.09439 -0.00003 0.00000 -0.00079 -0.00079 2.09360 A3 2.05385 0.00000 0.00000 -0.00044 -0.00044 2.05340 A4 2.05888 0.00006 0.00000 -0.00058 -0.00058 2.05829 A5 2.06543 -0.00003 0.00000 -0.00138 -0.00139 2.06404 A6 1.80646 0.00002 0.00000 0.00217 0.00217 1.80863 A7 1.60774 0.00003 0.00000 0.00245 0.00246 1.61019 A8 2.25545 0.00003 0.00000 0.00290 0.00290 2.25835 A9 1.96498 -0.00004 0.00000 -0.00150 -0.00151 1.96348 A10 2.16939 -0.00001 0.00000 0.00245 0.00245 2.17184 A11 1.45188 -0.00005 0.00000 0.00070 0.00070 1.45258 A12 1.51569 -0.00003 0.00000 -0.00003 -0.00003 1.51566 A13 1.54387 0.00001 0.00000 0.00121 0.00121 1.54508 A14 0.76892 0.00001 0.00000 0.00102 0.00101 0.76993 A15 2.06491 -0.00001 0.00000 -0.00116 -0.00116 2.06375 A16 2.05878 0.00005 0.00000 -0.00057 -0.00057 2.05821 A17 1.80685 0.00002 0.00000 0.00206 0.00206 1.80891 A18 2.25586 0.00003 0.00000 0.00284 0.00284 2.25870 A19 1.60807 0.00003 0.00000 0.00229 0.00229 1.61036 A20 1.96490 -0.00005 0.00000 -0.00149 -0.00150 1.96340 A21 1.54459 -0.00001 0.00000 0.00083 0.00083 1.54542 A22 1.51607 -0.00003 0.00000 -0.00013 -0.00013 1.51594 A23 1.45182 -0.00002 0.00000 0.00075 0.00075 1.45257 A24 2.16962 0.00001 0.00000 0.00241 0.00241 2.17203 A25 0.76912 0.00001 0.00000 0.00101 0.00101 0.77013 A26 2.05381 0.00001 0.00000 -0.00039 -0.00039 2.05342 A27 2.09439 -0.00003 0.00000 -0.00078 -0.00079 2.09360 A28 2.05383 0.00000 0.00000 -0.00044 -0.00044 2.05340 A29 1.80643 0.00002 0.00000 0.00219 0.00219 1.80862 A30 0.76891 0.00001 0.00000 0.00102 0.00102 0.76993 A31 1.60770 0.00003 0.00000 0.00249 0.00249 1.61019 A32 2.16949 -0.00001 0.00000 0.00238 0.00238 2.17187 A33 1.51561 -0.00003 0.00000 0.00003 0.00003 1.51564 A34 2.25541 0.00003 0.00000 0.00294 0.00294 2.25834 A35 1.45198 -0.00005 0.00000 0.00063 0.00063 1.45261 A36 1.54383 0.00001 0.00000 0.00124 0.00124 1.54507 A37 2.05886 0.00006 0.00000 -0.00057 -0.00058 2.05829 A38 2.06542 -0.00003 0.00000 -0.00139 -0.00139 2.06403 A39 1.96500 -0.00004 0.00000 -0.00151 -0.00152 1.96348 A40 1.80682 0.00002 0.00000 0.00208 0.00208 1.80891 A41 0.76912 0.00001 0.00000 0.00101 0.00101 0.77013 A42 2.25582 0.00003 0.00000 0.00288 0.00288 2.25870 A43 1.54455 -0.00001 0.00000 0.00086 0.00086 1.54541 A44 1.45192 -0.00003 0.00000 0.00068 0.00068 1.45260 A45 1.60803 0.00003 0.00000 0.00232 0.00232 1.61035 A46 1.51600 -0.00003 0.00000 -0.00007 -0.00007 1.51592 A47 2.16972 0.00001 0.00000 0.00233 0.00233 2.17206 A48 2.06491 -0.00001 0.00000 -0.00116 -0.00117 2.06374 A49 2.05877 0.00005 0.00000 -0.00056 -0.00057 2.05820 A50 1.96491 -0.00005 0.00000 -0.00151 -0.00151 1.96340 D1 -2.85699 0.00000 0.00000 0.00318 0.00318 -2.85380 D2 -0.39089 -0.00002 0.00000 -0.00265 -0.00265 -0.39354 D3 1.56892 -0.00001 0.00000 -0.00033 -0.00033 1.56858 D4 1.13721 -0.00004 0.00000 -0.00138 -0.00138 1.13582 D5 1.59233 -0.00001 0.00000 0.00047 0.00047 1.59281 D6 0.71591 0.00004 0.00000 0.00738 0.00738 0.72329 D7 -3.10118 0.00002 0.00000 0.00155 0.00155 -3.09963 D8 -1.14138 0.00002 0.00000 0.00386 0.00386 -1.13751 D9 -1.57308 0.00000 0.00000 0.00282 0.00281 -1.57027 D10 -1.11796 0.00003 0.00000 0.00467 0.00467 -1.11329 D11 3.10216 -0.00002 0.00000 -0.00177 -0.00177 3.10039 D12 -0.71602 -0.00006 0.00000 -0.00723 -0.00723 -0.72325 D13 1.14154 -0.00002 0.00000 -0.00382 -0.00382 1.13772 D14 1.11798 -0.00002 0.00000 -0.00447 -0.00447 1.11350 D15 1.57346 0.00000 0.00000 -0.00284 -0.00283 1.57063 D16 0.39187 0.00002 0.00000 0.00242 0.00242 0.39429 D17 2.85688 -0.00002 0.00000 -0.00304 -0.00304 2.85384 D18 -1.56875 0.00001 0.00000 0.00037 0.00037 -1.56838 D19 -1.59231 0.00001 0.00000 -0.00029 -0.00029 -1.59260 D20 -1.13683 0.00004 0.00000 0.00135 0.00135 -1.13547 D21 0.94396 0.00002 0.00000 -0.00119 -0.00120 0.94277 D22 -0.94386 -0.00001 0.00000 0.00103 0.00103 -0.94282 D23 1.56878 -0.00001 0.00000 -0.00024 -0.00024 1.56854 D24 1.13705 -0.00004 0.00000 -0.00128 -0.00128 1.13578 D25 1.59218 -0.00001 0.00000 0.00058 0.00058 1.59276 D26 -2.85704 0.00000 0.00000 0.00322 0.00322 -2.85382 D27 -0.39093 -0.00002 0.00000 -0.00263 -0.00262 -0.39356 D28 -1.14143 0.00002 0.00000 0.00392 0.00392 -1.13752 D29 -1.57316 0.00000 0.00000 0.00288 0.00288 -1.57028 D30 -1.11804 0.00003 0.00000 0.00474 0.00474 -1.11330 D31 0.71593 0.00004 0.00000 0.00738 0.00738 0.72331 D32 -3.10115 0.00002 0.00000 0.00153 0.00153 -3.09962 D33 1.14160 -0.00002 0.00000 -0.00387 -0.00387 1.13773 D34 1.11806 -0.00002 0.00000 -0.00454 -0.00454 1.11352 D35 1.57354 0.00000 0.00000 -0.00290 -0.00290 1.57064 D36 3.10213 -0.00001 0.00000 -0.00176 -0.00176 3.10037 D37 -0.71604 -0.00006 0.00000 -0.00723 -0.00723 -0.72327 D38 -1.56861 0.00001 0.00000 0.00028 0.00028 -1.56833 D39 -1.59215 0.00001 0.00000 -0.00039 -0.00040 -1.59255 D40 -1.13668 0.00004 0.00000 0.00125 0.00125 -1.13543 D41 0.39192 0.00002 0.00000 0.00239 0.00239 0.39431 D42 2.85694 -0.00002 0.00000 -0.00308 -0.00308 2.85386 Item Value Threshold Converged? Maximum Force 0.000090 0.000015 NO RMS Force 0.000032 0.000010 NO Maximum Displacement 0.005462 0.000060 NO RMS Displacement 0.001411 0.000040 NO Predicted change in Energy=-2.865091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429288 -0.000012 -0.271469 2 6 0 -0.952522 -1.218730 0.246730 3 1 0 -1.814544 0.000010 -1.291624 4 1 0 -0.825289 -1.299446 1.324812 5 1 0 -1.310594 -2.145342 -0.201481 6 6 0 -0.952052 1.218763 0.246665 7 1 0 -1.310554 2.145325 -0.201392 8 1 0 -0.824785 1.299454 1.324723 9 6 0 1.429241 -0.000019 0.271514 10 6 0 0.952472 -1.218737 -0.246687 11 1 0 1.814458 0.000000 1.291685 12 1 0 0.825264 -1.299455 -1.324772 13 1 0 1.310528 -2.145348 0.201539 14 6 0 0.952015 1.218760 -0.246623 15 1 0 1.310511 2.145317 0.201449 16 1 0 0.824775 1.299453 -1.324683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407520 0.000000 3 H 1.090476 2.143582 0.000000 4 H 2.145101 1.088561 3.084307 0.000000 5 H 2.149751 1.089825 2.458641 1.811251 0.000000 6 C 1.407704 2.437494 2.143732 2.742234 3.412711 7 H 2.149762 3.412604 2.458656 3.798846 4.290667 8 H 2.145195 2.742195 3.084388 2.598900 3.798938 9 C 2.909643 2.675569 3.600770 2.807286 3.511813 10 C 2.675573 1.967858 3.199003 2.374144 2.445835 11 H 3.600742 3.198971 4.454564 2.942434 4.074063 12 H 2.807313 2.374165 2.942499 3.121637 2.557185 13 H 3.511809 2.445825 4.074086 2.557148 2.651925 14 C 2.675187 3.132414 3.198630 3.459708 4.054457 15 H 3.511778 4.054649 4.074013 4.205945 5.044036 16 H 2.806897 3.459678 2.942049 4.061627 4.205710 6 7 8 9 10 6 C 0.000000 7 H 1.089860 0.000000 8 H 1.088539 1.811214 0.000000 9 C 2.675183 3.511783 2.806869 0.000000 10 C 3.132414 4.054658 3.459662 1.407521 0.000000 11 H 3.198597 4.073990 2.941985 1.090477 2.143579 12 H 3.459724 4.205973 4.061627 2.145099 1.088560 13 H 4.054448 5.044036 4.205683 2.149750 1.089825 14 C 1.966928 2.445360 2.373322 1.407705 2.437497 15 H 2.445350 2.651841 2.556701 2.149761 3.412606 16 H 2.373343 2.556738 3.120961 2.145193 2.742201 11 12 13 14 15 11 H 0.000000 12 H 3.084305 0.000000 13 H 2.458635 1.811254 0.000000 14 C 2.143729 2.742240 3.412712 0.000000 15 H 2.458650 3.798851 4.290665 1.089860 0.000000 16 H 3.084385 2.598909 3.798943 1.088538 1.811216 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 -1.431359 -0.000018 -0.260230 2 6 0 -0.950524 -1.218736 0.254199 3 1 0 -1.824635 0.000002 -1.277320 4 1 0 -0.814806 -1.299452 1.331246 5 1 0 -1.312111 -2.145349 -0.191179 6 6 0 -0.950062 1.218758 0.254131 7 1 0 -1.312083 2.145318 -0.191090 8 1 0 -0.814311 1.299448 1.331153 9 6 0 1.431357 -0.000017 0.260230 10 6 0 0.950527 -1.218737 -0.254202 11 1 0 1.824594 0.000003 1.277336 12 1 0 0.814834 -1.299455 -1.331251 13 1 0 1.312103 -2.145347 0.191191 14 6 0 0.950062 1.218760 -0.254133 15 1 0 1.312072 2.145318 0.191102 16 1 0 0.814338 1.299453 -1.331158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145294 4.0707386 2.4590323 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6208994042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556982618 A.U. after 8 cycles Convg = 0.5109D-08 -V/T = 2.0102 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 -0.000065162 -0.000014294 0.000030542 2 6 -0.000081773 0.000131707 0.000008189 3 1 0.000056533 0.000003673 -0.000049630 4 1 0.000069051 -0.000040685 0.000003320 5 1 0.000000751 -0.000021109 -0.000029458 6 6 0.000021439 -0.000112040 -0.000015866 7 1 0.000019607 0.000012126 -0.000017933 8 1 0.000023875 0.000040618 0.000030266 9 6 0.000063755 -0.000014297 -0.000029101 10 6 0.000082973 0.000132583 -0.000007685 11 1 -0.000055766 0.000003673 0.000049073 12 1 -0.000070171 -0.000041105 -0.000003656 13 1 -0.000000515 -0.000021100 0.000028849 14 6 -0.000020244 -0.000112894 0.000016351 15 1 -0.000019359 0.000012117 0.000017328 16 1 -0.000024997 0.000041028 -0.000030588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132583 RMS 0.000050150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057853 RMS 0.000019187 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 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01906 0.00424 0.01371 0.02287 0.02766 Eigenvalues --- 0.03231 0.03674 0.04260 0.05087 0.05128 Eigenvalues --- 0.05374 0.05766 0.06472 0.06598 0.06702 Eigenvalues --- 0.10012 0.10778 0.10818 0.12415 0.13834 Eigenvalues --- 0.13953 0.14211 0.14294 0.14818 0.14893 Eigenvalues --- 0.15108 0.16197 0.18098 0.28328 0.28338 Eigenvalues --- 0.30423 0.30769 0.31527 0.31890 0.32350 Eigenvalues --- 0.33397 0.36497 0.36748 0.41782 0.44762 Eigenvalues --- 0.47437 0.49522 Eigenvectors required to have negative eigenvalues: R6 R13 R10 R8 R16 1 0.36781 -0.36300 0.24450 0.24445 -0.24046 R14 R15 R17 R7 R9 1 -0.24040 -0.17884 -0.17883 0.16735 0.16730 RFO step: Lambda0=9.865871507D-08 Lambda=-3.37702644D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015472 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65983 -0.00006 0.00000 0.00005 0.00005 2.65988 R2 2.06070 0.00002 0.00000 0.00005 0.00005 2.06076 R3 2.66017 -0.00005 0.00000 -0.00026 -0.00026 2.65991 R4 2.05708 0.00002 0.00000 0.00004 0.00004 2.05713 R5 2.05947 0.00001 0.00000 0.00005 0.00005 2.05952 R6 3.71871 0.00002 0.00000 -0.00050 -0.00050 3.71821 R7 4.48652 -0.00002 0.00000 -0.00067 -0.00067 4.48585 R8 4.62194 0.00001 0.00000 -0.00054 -0.00054 4.62140 R9 4.48648 -0.00002 0.00000 -0.00067 -0.00067 4.48582 R10 4.62196 0.00001 0.00000 -0.00055 -0.00055 4.62141 R11 2.05954 0.00001 0.00000 0.00001 0.00001 2.05954 R12 2.05704 0.00003 0.00000 0.00005 0.00005 2.05709 R13 3.71695 -0.00001 0.00000 0.00119 0.00119 3.71814 R14 4.62104 -0.00001 0.00000 0.00046 0.00046 4.62150 R15 4.48497 -0.00001 0.00000 0.00050 0.00050 4.48547 R16 4.62106 -0.00001 0.00000 0.00046 0.00046 4.62152 R17 4.48493 0.00000 0.00000 0.00051 0.00051 4.48544 R18 2.65983 -0.00006 0.00000 0.00005 0.00005 2.65988 R19 2.06070 0.00002 0.00000 0.00005 0.00005 2.06076 R20 2.66018 -0.00005 0.00000 -0.00026 -0.00026 2.65991 R21 2.05708 0.00002 0.00000 0.00004 0.00004 2.05713 R22 2.05947 0.00001 0.00000 0.00005 0.00005 2.05952 R23 2.05954 0.00001 0.00000 0.00000 0.00000 2.05954 R24 2.05704 0.00003 0.00000 0.00005 0.00005 2.05709 A1 2.05343 0.00001 0.00000 -0.00004 -0.00004 2.05339 A2 2.09360 -0.00002 0.00000 -0.00008 -0.00008 2.09352 A3 2.05340 0.00000 0.00000 -0.00003 -0.00003 2.05337 A4 2.05829 0.00005 0.00000 0.00022 0.00022 2.05851 A5 2.06404 -0.00001 0.00000 -0.00015 -0.00015 2.06389 A6 1.80863 0.00000 0.00000 0.00017 0.00017 1.80880 A7 1.61019 0.00001 0.00000 0.00018 0.00018 1.61037 A8 2.25835 0.00001 0.00000 0.00024 0.00024 2.25860 A9 1.96348 -0.00001 0.00000 -0.00004 -0.00004 1.96343 A10 2.17184 -0.00002 0.00000 -0.00008 -0.00008 2.17176 A11 1.45258 -0.00004 0.00000 -0.00028 -0.00028 1.45230 A12 1.51566 -0.00003 0.00000 -0.00024 -0.00024 1.51542 A13 1.54508 0.00000 0.00000 -0.00005 -0.00005 1.54503 A14 0.76993 0.00000 0.00000 0.00011 0.00011 0.77004 A15 2.06375 -0.00001 0.00000 0.00014 0.00014 2.06388 A16 2.05821 0.00003 0.00000 0.00034 0.00034 2.05855 A17 1.80891 0.00001 0.00000 -0.00012 -0.00012 1.80879 A18 2.25870 0.00001 0.00000 -0.00013 -0.00013 2.25858 A19 1.61036 0.00001 0.00000 -0.00005 -0.00005 1.61031 A20 1.96340 -0.00002 0.00000 0.00006 0.00006 1.96346 A21 1.54542 0.00000 0.00000 -0.00033 -0.00033 1.54509 A22 1.51594 -0.00002 0.00000 -0.00041 -0.00041 1.51553 A23 1.45257 -0.00002 0.00000 -0.00039 -0.00039 1.45219 A24 2.17203 0.00000 0.00000 -0.00039 -0.00039 2.17164 A25 0.77013 0.00001 0.00000 -0.00006 -0.00006 0.77007 A26 2.05342 0.00001 0.00000 -0.00003 -0.00003 2.05338 A27 2.09360 -0.00002 0.00000 -0.00008 -0.00008 2.09352 A28 2.05340 0.00000 0.00000 -0.00003 -0.00003 2.05337 A29 1.80862 0.00000 0.00000 0.00017 0.00017 1.80879 A30 0.76993 0.00000 0.00000 0.00011 0.00011 0.77004 A31 1.61019 0.00001 0.00000 0.00018 0.00018 1.61037 A32 2.17187 -0.00002 0.00000 -0.00009 -0.00009 2.17178 A33 1.51564 -0.00003 0.00000 -0.00023 -0.00023 1.51541 A34 2.25834 0.00001 0.00000 0.00025 0.00025 2.25859 A35 1.45261 -0.00004 0.00000 -0.00029 -0.00029 1.45232 A36 1.54507 0.00000 0.00000 -0.00005 -0.00005 1.54503 A37 2.05829 0.00005 0.00000 0.00022 0.00022 2.05851 A38 2.06403 -0.00001 0.00000 -0.00014 -0.00014 2.06389 A39 1.96348 -0.00001 0.00000 -0.00005 -0.00005 1.96344 A40 1.80891 0.00001 0.00000 -0.00012 -0.00012 1.80879 A41 0.77013 0.00001 0.00000 -0.00006 -0.00006 0.77007 A42 2.25870 0.00001 0.00000 -0.00013 -0.00013 2.25857 A43 1.54541 0.00000 0.00000 -0.00033 -0.00033 1.54508 A44 1.45260 -0.00002 0.00000 -0.00039 -0.00039 1.45221 A45 1.61035 0.00001 0.00000 -0.00005 -0.00005 1.61030 A46 1.51592 -0.00002 0.00000 -0.00041 -0.00041 1.51551 A47 2.17206 0.00000 0.00000 -0.00039 -0.00039 2.17166 A48 2.06374 -0.00001 0.00000 0.00014 0.00014 2.06388 A49 2.05820 0.00003 0.00000 0.00035 0.00034 2.05855 A50 1.96340 -0.00002 0.00000 0.00006 0.00006 1.96346 D1 -2.85380 -0.00002 0.00000 -0.00042 -0.00042 -2.85423 D2 -0.39354 0.00000 0.00000 -0.00040 -0.00040 -0.39393 D3 1.56858 -0.00001 0.00000 -0.00045 -0.00045 1.56813 D4 1.13582 -0.00002 0.00000 -0.00057 -0.00057 1.13525 D5 1.59281 -0.00001 0.00000 -0.00041 -0.00041 1.59240 D6 0.72329 -0.00001 0.00000 -0.00006 -0.00006 0.72323 D7 -3.09963 0.00002 0.00000 -0.00003 -0.00003 -3.09966 D8 -1.13751 0.00000 0.00000 -0.00008 -0.00008 -1.13759 D9 -1.57027 -0.00001 0.00000 -0.00020 -0.00020 -1.57048 D10 -1.11329 0.00000 0.00000 -0.00004 -0.00004 -1.11333 D11 3.10039 -0.00001 0.00000 -0.00058 -0.00058 3.09981 D12 -0.72325 -0.00001 0.00000 0.00025 0.00025 -0.72299 D13 1.13772 0.00000 0.00000 -0.00009 -0.00009 1.13763 D14 1.11350 0.00000 0.00000 -0.00008 -0.00008 1.11342 D15 1.57063 0.00001 0.00000 -0.00009 -0.00009 1.57054 D16 0.39429 0.00000 0.00000 -0.00021 -0.00021 0.39408 D17 2.85384 0.00000 0.00000 0.00062 0.00062 2.85446 D18 -1.56838 0.00001 0.00000 0.00028 0.00028 -1.56810 D19 -1.59260 0.00001 0.00000 0.00029 0.00029 -1.59231 D20 -1.13547 0.00002 0.00000 0.00028 0.00028 -1.13519 D21 0.94277 0.00002 0.00000 0.00006 0.00006 0.94283 D22 -0.94282 -0.00001 0.00000 -0.00007 -0.00007 -0.94290 D23 1.56854 -0.00001 0.00000 -0.00044 -0.00044 1.56810 D24 1.13578 -0.00002 0.00000 -0.00056 -0.00056 1.13522 D25 1.59276 -0.00001 0.00000 -0.00039 -0.00039 1.59236 D26 -2.85382 -0.00002 0.00000 -0.00042 -0.00042 -2.85424 D27 -0.39356 0.00000 0.00000 -0.00039 -0.00039 -0.39395 D28 -1.13752 0.00000 0.00000 -0.00008 -0.00008 -1.13760 D29 -1.57028 -0.00001 0.00000 -0.00020 -0.00020 -1.57049 D30 -1.11330 0.00000 0.00000 -0.00004 -0.00004 -1.11334 D31 0.72331 -0.00001 0.00000 -0.00006 -0.00006 0.72324 D32 -3.09962 0.00002 0.00000 -0.00003 -0.00003 -3.09965 D33 1.13773 0.00000 0.00000 -0.00009 -0.00009 1.13764 D34 1.11352 0.00000 0.00000 -0.00008 -0.00008 1.11343 D35 1.57064 0.00001 0.00000 -0.00009 -0.00009 1.57055 D36 3.10037 -0.00001 0.00000 -0.00057 -0.00057 3.09980 D37 -0.72327 -0.00001 0.00000 0.00026 0.00026 -0.72300 D38 -1.56833 0.00001 0.00000 0.00027 0.00027 -1.56807 D39 -1.59255 0.00001 0.00000 0.00027 0.00027 -1.59227 D40 -1.13543 0.00002 0.00000 0.00027 0.00027 -1.13515 D41 0.39431 0.00000 0.00000 -0.00021 -0.00021 0.39409 D42 2.85386 0.00000 0.00000 0.00062 0.00062 2.85447 Item Value Threshold Converged? Maximum Force 0.000058 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.000615 0.000060 NO RMS Displacement 0.000155 0.000040 NO Predicted change in Energy=-1.195243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429404 0.000006 -0.271426 2 6 0 -0.952387 -1.218666 0.246723 3 1 0 -1.814373 0.000029 -1.291720 4 1 0 -0.824970 -1.299603 1.324791 5 1 0 -1.310423 -2.145269 -0.201602 6 6 0 -0.952353 1.218673 0.246754 7 1 0 -1.310486 2.145300 -0.201470 8 1 0 -0.824706 1.299551 1.324781 9 6 0 1.429357 -0.000001 0.271474 10 6 0 0.952337 -1.218671 -0.246679 11 1 0 1.814297 0.000019 1.291780 12 1 0 0.824939 -1.299609 -1.324748 13 1 0 1.310360 -2.145275 0.201656 14 6 0 0.952316 1.218668 -0.246710 15 1 0 1.310446 2.145292 0.201524 16 1 0 0.824689 1.299549 -1.324739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407546 0.000000 3 H 1.090505 2.143606 0.000000 4 H 2.145282 1.088584 3.084492 0.000000 5 H 2.149706 1.089853 2.458582 1.811268 0.000000 6 C 1.407564 2.437338 2.143612 2.742281 3.412527 7 H 2.149725 3.412532 2.458604 3.799020 4.290569 8 H 2.145310 2.742249 3.084523 2.599155 3.799020 9 C 2.909854 2.675530 3.600744 2.807210 3.511747 10 C 2.675533 1.967592 3.198754 2.373792 2.445547 11 H 3.600723 3.198730 4.454404 2.942081 4.073859 12 H 2.807231 2.373808 2.942128 3.121259 2.556632 13 H 3.511744 2.445539 4.073875 2.556604 2.651626 14 C 2.675507 3.132406 3.198703 3.459776 4.054392 15 H 3.511795 4.054462 4.073871 4.205833 5.043845 16 H 2.806993 3.459609 2.941851 4.061647 4.205581 6 7 8 9 10 6 C 0.000000 7 H 1.089863 0.000000 8 H 1.088567 1.811274 0.000000 9 C 2.675504 3.511799 2.806972 0.000000 10 C 3.132406 4.054468 3.459597 1.407546 0.000000 11 H 3.198679 4.073855 2.941804 1.090506 2.143604 12 H 3.459788 4.205852 4.061646 2.145280 1.088584 13 H 4.054387 5.043845 4.205561 2.149706 1.089853 14 C 1.967555 2.445601 2.373591 1.407564 2.437340 15 H 2.445593 2.651733 2.556532 2.149724 3.412532 16 H 2.373607 2.556560 3.120971 2.145309 2.742251 11 12 13 14 15 11 H 0.000000 12 H 3.084491 0.000000 13 H 2.458579 1.811269 0.000000 14 C 2.143611 2.742283 3.412527 0.000000 15 H 2.458601 3.799022 4.290567 1.089863 0.000000 16 H 3.084521 2.599158 3.799022 1.088567 1.811276 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 -1.431472 0.000001 -0.260199 2 6 0 -0.950391 -1.218669 0.254183 3 1 0 -1.824454 0.000023 -1.277434 4 1 0 -0.814499 -1.299607 1.331215 5 1 0 -1.311939 -2.145274 -0.191313 6 6 0 -0.950365 1.218669 0.254213 7 1 0 -1.312015 2.145295 -0.191180 8 1 0 -0.814243 1.299548 1.331203 9 6 0 1.431470 0.000002 0.260200 10 6 0 0.950393 -1.218669 -0.254185 11 1 0 1.824423 0.000024 1.277447 12 1 0 0.814520 -1.299608 -1.331219 13 1 0 1.311934 -2.145272 0.191321 14 6 0 0.950365 1.218670 -0.254215 15 1 0 1.312006 2.145295 0.191188 16 1 0 0.814263 1.299550 -1.331208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148292 4.0703142 2.4589959 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6202312740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556982828 A.U. after 7 cycles Convg = 0.7128D-08 -V/T = 2.0102 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 -0.000036435 0.000011455 0.000020583 2 6 -0.000014526 0.000046184 0.000010216 3 1 0.000047908 0.000000551 -0.000025524 4 1 0.000030785 -0.000022599 -0.000007065 5 1 0.000004808 -0.000012430 -0.000013119 6 6 -0.000015901 -0.000053506 0.000005481 7 1 0.000012166 0.000007742 -0.000011625 8 1 0.000014287 0.000022596 0.000005283 9 6 0.000035311 0.000011453 -0.000019885 10 6 0.000015499 0.000046784 -0.000009842 11 1 -0.000047393 0.000000549 0.000025107 12 1 -0.000031621 -0.000022863 0.000006969 13 1 -0.000004643 -0.000012455 0.000012700 14 6 0.000016869 -0.000054076 -0.000005115 15 1 -0.000011985 0.000007765 0.000011200 16 1 -0.000015128 0.000022852 -0.000005363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054076 RMS 0.000023628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023547 RMS 0.000009172 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 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01279 0.00425 0.01218 0.02286 0.02599 Eigenvalues --- 0.02898 0.03231 0.03788 0.05051 0.05132 Eigenvalues --- 0.05374 0.05765 0.06471 0.06586 0.06701 Eigenvalues --- 0.10010 0.10778 0.10819 0.12458 0.13598 Eigenvalues --- 0.13835 0.13957 0.14209 0.14814 0.14893 Eigenvalues --- 0.15108 0.16317 0.18097 0.28330 0.28340 Eigenvalues --- 0.30424 0.30770 0.31477 0.31891 0.32351 Eigenvalues --- 0.33408 0.36497 0.36730 0.41783 0.44769 Eigenvalues --- 0.47437 0.49491 Eigenvectors required to have negative eigenvalues: R6 R13 R10 R8 R14 1 -0.36157 0.35771 -0.25531 -0.25507 0.21431 R16 R7 R9 R17 R15 1 0.21413 -0.18391 -0.18299 0.17372 0.17286 RFO step: Lambda0=1.866742554D-08 Lambda=-2.06663968D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016723 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65988 -0.00001 0.00000 -0.00015 -0.00015 2.65973 R2 2.06076 0.00000 0.00000 0.00002 0.00002 2.06078 R3 2.65991 -0.00002 0.00000 0.00004 0.00004 2.65995 R4 2.05713 0.00000 0.00000 -0.00002 -0.00002 2.05711 R5 2.05952 0.00001 0.00000 0.00000 0.00000 2.05952 R6 3.71821 0.00000 0.00000 0.00083 0.00083 3.71904 R7 4.48585 -0.00001 0.00000 0.00007 0.00007 4.48592 R8 4.62140 0.00000 0.00000 0.00036 0.00036 4.62176 R9 4.48582 -0.00001 0.00000 0.00008 0.00008 4.48590 R10 4.62141 0.00000 0.00000 0.00035 0.00035 4.62177 R11 2.05954 0.00001 0.00000 0.00001 0.00001 2.05955 R12 2.05709 0.00001 0.00000 0.00002 0.00002 2.05711 R13 3.71814 0.00000 0.00000 -0.00041 -0.00041 3.71773 R14 4.62150 0.00000 0.00000 -0.00057 -0.00057 4.62093 R15 4.48547 0.00000 0.00000 -0.00025 -0.00025 4.48522 R16 4.62152 0.00000 0.00000 -0.00057 -0.00057 4.62094 R17 4.48544 0.00000 0.00000 -0.00024 -0.00024 4.48520 R18 2.65988 -0.00001 0.00000 -0.00015 -0.00015 2.65973 R19 2.06076 0.00000 0.00000 0.00002 0.00002 2.06078 R20 2.65991 -0.00002 0.00000 0.00004 0.00004 2.65995 R21 2.05713 0.00000 0.00000 -0.00002 -0.00002 2.05711 R22 2.05952 0.00001 0.00000 0.00000 0.00000 2.05952 R23 2.05954 0.00001 0.00000 0.00001 0.00001 2.05955 R24 2.05709 0.00001 0.00000 0.00002 0.00002 2.05711 A1 2.05339 0.00000 0.00000 -0.00011 -0.00011 2.05328 A2 2.09352 0.00001 0.00000 0.00002 0.00002 2.09354 A3 2.05337 0.00000 0.00000 -0.00013 -0.00013 2.05324 A4 2.05851 0.00002 0.00000 0.00026 0.00026 2.05878 A5 2.06389 0.00000 0.00000 0.00013 0.00013 2.06402 A6 1.80880 0.00000 0.00000 -0.00012 -0.00012 1.80868 A7 1.61037 0.00001 0.00000 -0.00006 -0.00006 1.61031 A8 2.25860 0.00000 0.00000 -0.00013 -0.00013 2.25847 A9 1.96343 -0.00001 0.00000 0.00008 0.00008 1.96351 A10 2.17176 -0.00001 0.00000 -0.00038 -0.00038 2.17137 A11 1.45230 -0.00002 0.00000 -0.00040 -0.00039 1.45190 A12 1.51542 -0.00002 0.00000 -0.00028 -0.00028 1.51514 A13 1.54503 0.00000 0.00000 -0.00021 -0.00021 1.54483 A14 0.77004 0.00000 0.00000 -0.00002 -0.00002 0.77002 A15 2.06388 0.00000 0.00000 -0.00010 -0.00010 2.06378 A16 2.05855 0.00002 0.00000 0.00011 0.00011 2.05866 A17 1.80879 0.00000 0.00000 0.00011 0.00011 1.80890 A18 2.25858 0.00000 0.00000 0.00018 0.00018 2.25875 A19 1.61031 0.00001 0.00000 0.00017 0.00017 1.61048 A20 1.96346 -0.00001 0.00000 -0.00004 -0.00004 1.96342 A21 1.54509 0.00000 0.00000 -0.00006 -0.00006 1.54502 A22 1.51553 -0.00002 0.00000 -0.00026 -0.00026 1.51526 A23 1.45219 -0.00001 0.00000 -0.00010 -0.00010 1.45209 A24 2.17164 0.00000 0.00000 0.00006 0.00006 2.17170 A25 0.77007 0.00000 0.00000 0.00007 0.00007 0.77014 A26 2.05338 0.00000 0.00000 -0.00011 -0.00011 2.05328 A27 2.09352 0.00001 0.00000 0.00002 0.00002 2.09354 A28 2.05337 0.00000 0.00000 -0.00013 -0.00013 2.05324 A29 1.80879 0.00000 0.00000 -0.00012 -0.00012 1.80868 A30 0.77004 0.00000 0.00000 -0.00002 -0.00002 0.77002 A31 1.61037 0.00001 0.00000 -0.00006 -0.00006 1.61031 A32 2.17178 -0.00001 0.00000 -0.00039 -0.00039 2.17139 A33 1.51541 -0.00002 0.00000 -0.00028 -0.00028 1.51513 A34 2.25859 0.00000 0.00000 -0.00013 -0.00013 2.25846 A35 1.45232 -0.00002 0.00000 -0.00040 -0.00040 1.45192 A36 1.54503 0.00000 0.00000 -0.00020 -0.00020 1.54482 A37 2.05851 0.00002 0.00000 0.00026 0.00026 2.05877 A38 2.06389 0.00000 0.00000 0.00013 0.00013 2.06402 A39 1.96344 -0.00001 0.00000 0.00008 0.00008 1.96351 A40 1.80879 0.00000 0.00000 0.00011 0.00011 1.80889 A41 0.77007 0.00000 0.00000 0.00007 0.00007 0.77014 A42 2.25857 0.00000 0.00000 0.00018 0.00018 2.25875 A43 1.54508 0.00000 0.00000 -0.00006 -0.00006 1.54502 A44 1.45221 -0.00001 0.00000 -0.00011 -0.00011 1.45210 A45 1.61030 0.00001 0.00000 0.00017 0.00017 1.61047 A46 1.51551 -0.00002 0.00000 -0.00026 -0.00026 1.51525 A47 2.17166 0.00000 0.00000 0.00006 0.00006 2.17172 A48 2.06388 0.00000 0.00000 -0.00010 -0.00010 2.06378 A49 2.05855 0.00002 0.00000 0.00011 0.00011 2.05866 A50 1.96346 -0.00001 0.00000 -0.00004 -0.00004 1.96342 D1 -2.85423 -0.00001 0.00000 -0.00094 -0.00094 -2.85517 D2 -0.39393 0.00000 0.00000 -0.00020 -0.00020 -0.39413 D3 1.56813 -0.00001 0.00000 -0.00052 -0.00052 1.56762 D4 1.13525 -0.00002 0.00000 -0.00055 -0.00055 1.13470 D5 1.59240 -0.00001 0.00000 -0.00051 -0.00051 1.59189 D6 0.72323 0.00000 0.00000 -0.00036 -0.00036 0.72287 D7 -3.09966 0.00001 0.00000 0.00038 0.00038 -3.09928 D8 -1.13759 0.00000 0.00000 0.00006 0.00006 -1.13753 D9 -1.57048 -0.00001 0.00000 0.00003 0.00003 -1.57045 D10 -1.11333 0.00000 0.00000 0.00007 0.00007 -1.11326 D11 3.09981 -0.00001 0.00000 -0.00009 -0.00009 3.09972 D12 -0.72299 0.00000 0.00000 -0.00014 -0.00014 -0.72313 D13 1.13763 0.00000 0.00000 0.00005 0.00005 1.13769 D14 1.11342 0.00000 0.00000 -0.00004 -0.00004 1.11338 D15 1.57054 0.00001 0.00000 0.00012 0.00012 1.57066 D16 0.39408 0.00000 0.00000 0.00049 0.00049 0.39456 D17 2.85446 0.00001 0.00000 0.00043 0.00043 2.85490 D18 -1.56810 0.00001 0.00000 0.00063 0.00063 -1.56747 D19 -1.59231 0.00001 0.00000 0.00053 0.00053 -1.59178 D20 -1.13519 0.00002 0.00000 0.00070 0.00070 -1.13449 D21 0.94283 0.00000 0.00000 -0.00001 -0.00001 0.94282 D22 -0.94290 0.00000 0.00000 0.00003 0.00003 -0.94286 D23 1.56810 -0.00001 0.00000 -0.00050 -0.00050 1.56760 D24 1.13522 -0.00002 0.00000 -0.00053 -0.00053 1.13468 D25 1.59236 -0.00001 0.00000 -0.00049 -0.00049 1.59187 D26 -2.85424 -0.00001 0.00000 -0.00093 -0.00093 -2.85517 D27 -0.39395 0.00000 0.00000 -0.00019 -0.00019 -0.39414 D28 -1.13760 0.00000 0.00000 0.00006 0.00006 -1.13754 D29 -1.57049 -0.00001 0.00000 0.00003 0.00003 -1.57046 D30 -1.11334 0.00000 0.00000 0.00007 0.00007 -1.11327 D31 0.72324 0.00000 0.00000 -0.00037 -0.00037 0.72288 D32 -3.09965 0.00001 0.00000 0.00037 0.00037 -3.09928 D33 1.13764 0.00000 0.00000 0.00005 0.00005 1.13769 D34 1.11343 0.00000 0.00000 -0.00004 -0.00004 1.11339 D35 1.57055 0.00001 0.00000 0.00012 0.00012 1.57067 D36 3.09980 -0.00001 0.00000 -0.00008 -0.00008 3.09972 D37 -0.72300 0.00000 0.00000 -0.00013 -0.00013 -0.72314 D38 -1.56807 0.00001 0.00000 0.00061 0.00061 -1.56746 D39 -1.59227 0.00001 0.00000 0.00051 0.00051 -1.59176 D40 -1.13515 0.00002 0.00000 0.00068 0.00068 -1.13448 D41 0.39409 0.00000 0.00000 0.00047 0.00047 0.39457 D42 2.85447 0.00001 0.00000 0.00042 0.00042 2.85490 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.000797 0.000060 NO RMS Displacement 0.000167 0.000040 NO Predicted change in Energy=-9.400247D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429454 -0.000004 -0.271308 2 6 0 -0.952585 -1.218646 0.246833 3 1 0 -1.813951 0.000027 -1.291792 4 1 0 -0.824698 -1.299712 1.324825 5 1 0 -1.310409 -2.145290 -0.201580 6 6 0 -0.952236 1.218658 0.246781 7 1 0 -1.310295 2.145242 -0.201602 8 1 0 -0.824602 1.299744 1.324805 9 6 0 1.429405 -0.000011 0.271358 10 6 0 0.952534 -1.218651 -0.246788 11 1 0 1.813888 0.000018 1.291847 12 1 0 0.824660 -1.299715 -1.324780 13 1 0 1.310347 -2.145296 0.201631 14 6 0 0.952198 1.218653 -0.246735 15 1 0 1.310256 2.145235 0.201653 16 1 0 0.824578 1.299739 -1.324761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407467 0.000000 3 H 1.090516 2.143475 0.000000 4 H 2.145369 1.088573 3.084578 0.000000 5 H 2.149717 1.089853 2.458557 1.811305 0.000000 6 C 1.407583 2.437304 2.143553 2.742377 3.412545 7 H 2.149684 3.412447 2.458481 3.799143 4.290532 8 H 2.145407 2.742388 3.084584 2.599456 3.799226 9 C 2.909907 2.675734 3.600388 2.807133 3.511762 10 C 2.675737 1.968030 3.198539 2.373835 2.445734 11 H 3.600378 3.198526 4.453808 2.941517 4.073561 12 H 2.807149 2.373846 2.941546 3.121024 2.556384 13 H 3.511760 2.445728 4.073569 2.556364 2.651592 14 C 2.675443 3.132449 3.198245 3.459671 4.054324 15 H 3.511660 4.054404 4.073447 4.205616 5.043718 16 H 2.807090 3.459839 2.941458 4.061719 4.205702 6 7 8 9 10 6 C 0.000000 7 H 1.089868 0.000000 8 H 1.088578 1.811266 0.000000 9 C 2.675439 3.511661 2.807075 0.000000 10 C 3.132449 4.054408 3.459832 1.407467 0.000000 11 H 3.198232 4.073438 2.941429 1.090516 2.143474 12 H 3.459678 4.205627 4.061719 2.145368 1.088573 13 H 4.054320 5.043718 4.205691 2.149717 1.089853 14 C 1.967340 2.445298 2.373465 1.407583 2.437305 15 H 2.445292 2.651397 2.556159 2.149683 3.412447 16 H 2.373476 2.556179 3.120897 2.145405 2.742388 11 12 13 14 15 11 H 0.000000 12 H 3.084577 0.000000 13 H 2.458556 1.811307 0.000000 14 C 2.143553 2.742376 3.412545 0.000000 15 H 2.458480 3.799143 4.290532 1.089868 0.000000 16 H 3.084582 2.599454 3.799225 1.088578 1.811267 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 -1.431503 -0.000007 -0.260177 2 6 0 -0.950606 -1.218648 0.254230 3 1 0 -1.823947 0.000023 -1.277631 4 1 0 -0.814316 -1.299713 1.331191 5 1 0 -1.311913 -2.145293 -0.191379 6 6 0 -0.950263 1.218656 0.254175 7 1 0 -1.311810 2.145240 -0.191402 8 1 0 -0.814227 1.299743 1.331172 9 6 0 1.431501 -0.000008 0.260179 10 6 0 0.950606 -1.218649 -0.254232 11 1 0 1.823929 0.000023 1.277639 12 1 0 0.814331 -1.299713 -1.331195 13 1 0 1.311908 -2.145293 0.191383 14 6 0 0.950265 1.218656 -0.254177 15 1 0 1.311806 2.145239 0.191406 16 1 0 0.814242 1.299741 -1.331175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148303 4.0702330 2.4589843 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6203777717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556983000 A.U. after 7 cycles Convg = 0.6239D-08 -V/T = 2.0102 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 -0.000007531 -0.000029107 0.000001820 2 6 -0.000043973 0.000036114 0.000017157 3 1 0.000025047 -0.000000337 -0.000012537 4 1 0.000011421 -0.000012251 -0.000002752 5 1 0.000001472 -0.000007910 -0.000010909 6 6 0.000038876 -0.000006980 0.000005204 7 1 0.000008283 0.000008215 -0.000003758 8 1 -0.000001659 0.000012256 0.000002743 9 6 0.000007623 -0.000029114 -0.000001612 10 6 0.000044324 0.000036304 -0.000016869 11 1 -0.000024902 -0.000000338 0.000012473 12 1 -0.000012043 -0.000012456 0.000002646 13 1 -0.000001315 -0.000007887 0.000010657 14 6 -0.000038536 -0.000007168 -0.000004913 15 1 -0.000008119 0.000008197 0.000003506 16 1 0.000001033 0.000012465 -0.000002858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044324 RMS 0.000017795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018966 RMS 0.000006483 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 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01535 0.00425 0.00996 0.02281 0.02324 Eigenvalues --- 0.02811 0.03232 0.03771 0.05044 0.05190 Eigenvalues --- 0.05373 0.05765 0.06469 0.06580 0.06700 Eigenvalues --- 0.10008 0.10778 0.10819 0.12472 0.13391 Eigenvalues --- 0.13831 0.13961 0.14207 0.14813 0.14893 Eigenvalues --- 0.15107 0.16370 0.18096 0.28331 0.28342 Eigenvalues --- 0.30426 0.30772 0.31449 0.31892 0.32352 Eigenvalues --- 0.33425 0.36497 0.36728 0.41783 0.44793 Eigenvalues --- 0.47437 0.49575 Eigenvectors required to have negative eigenvalues: R6 R13 R16 R14 R8 1 0.37296 -0.35284 -0.24539 -0.24499 0.23775 R10 R15 R17 R9 R7 1 0.23743 -0.17376 -0.17352 0.15999 0.15980 RFO step: Lambda0=6.851985243D-08 Lambda=-8.26512786D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019610 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65973 -0.00002 0.00000 0.00011 0.00011 2.65983 R2 2.06078 0.00000 0.00000 0.00000 0.00000 2.06077 R3 2.65995 0.00001 0.00000 -0.00013 -0.00013 2.65982 R4 2.05711 0.00000 0.00000 -0.00001 -0.00001 2.05710 R5 2.05952 0.00001 0.00000 0.00005 0.00005 2.05958 R6 3.71904 0.00001 0.00000 -0.00098 -0.00098 3.71806 R7 4.48592 0.00000 0.00000 -0.00060 -0.00060 4.48532 R8 4.62176 0.00000 0.00000 -0.00080 -0.00080 4.62095 R9 4.48590 0.00000 0.00000 -0.00059 -0.00059 4.48531 R10 4.62177 0.00000 0.00000 -0.00081 -0.00081 4.62096 R11 2.05955 0.00001 0.00000 0.00002 0.00002 2.05957 R12 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R13 3.71773 -0.00002 0.00000 0.00070 0.00070 3.71844 R14 4.62093 -0.00001 0.00000 0.00027 0.00027 4.62120 R15 4.48522 0.00000 0.00000 0.00046 0.00046 4.48568 R16 4.62094 -0.00001 0.00000 0.00026 0.00026 4.62120 R17 4.48520 0.00000 0.00000 0.00047 0.00047 4.48567 R18 2.65973 -0.00002 0.00000 0.00011 0.00011 2.65983 R19 2.06078 0.00000 0.00000 0.00000 0.00000 2.06077 R20 2.65995 0.00001 0.00000 -0.00013 -0.00013 2.65982 R21 2.05711 0.00000 0.00000 -0.00001 -0.00001 2.05710 R22 2.05952 0.00001 0.00000 0.00005 0.00005 2.05958 R23 2.05955 0.00001 0.00000 0.00002 0.00002 2.05957 R24 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 A1 2.05328 0.00000 0.00000 -0.00014 -0.00014 2.05314 A2 2.09354 0.00001 0.00000 0.00010 0.00010 2.09364 A3 2.05324 0.00000 0.00000 -0.00009 -0.00009 2.05315 A4 2.05878 0.00001 0.00000 0.00015 0.00015 2.05893 A5 2.06402 0.00000 0.00000 -0.00019 -0.00019 2.06384 A6 1.80868 0.00000 0.00000 0.00007 0.00007 1.80875 A7 1.61031 0.00000 0.00000 0.00014 0.00014 1.61045 A8 2.25847 0.00000 0.00000 0.00016 0.00016 2.25863 A9 1.96351 -0.00001 0.00000 -0.00013 -0.00013 1.96338 A10 2.17137 0.00000 0.00000 0.00018 0.00018 2.17156 A11 1.45190 -0.00001 0.00000 -0.00005 -0.00005 1.45186 A12 1.51514 -0.00001 0.00000 -0.00017 -0.00017 1.51497 A13 1.54483 0.00000 0.00000 0.00010 0.00010 1.54492 A14 0.77002 0.00000 0.00000 0.00010 0.00010 0.77012 A15 2.06378 0.00000 0.00000 0.00013 0.00013 2.06391 A16 2.05866 0.00001 0.00000 0.00026 0.00026 2.05892 A17 1.80890 0.00000 0.00000 -0.00022 -0.00022 1.80868 A18 2.25875 0.00000 0.00000 -0.00022 -0.00022 2.25853 A19 1.61048 0.00000 0.00000 -0.00008 -0.00008 1.61040 A20 1.96342 -0.00001 0.00000 -0.00003 -0.00003 1.96339 A21 1.54502 0.00000 0.00000 -0.00016 -0.00016 1.54487 A22 1.51526 -0.00001 0.00000 -0.00030 -0.00030 1.51496 A23 1.45209 0.00000 0.00000 -0.00019 -0.00019 1.45189 A24 2.17170 0.00000 0.00000 -0.00017 -0.00017 2.17153 A25 0.77014 0.00000 0.00000 -0.00007 -0.00007 0.77007 A26 2.05328 0.00000 0.00000 -0.00014 -0.00014 2.05314 A27 2.09354 0.00001 0.00000 0.00009 0.00009 2.09364 A28 2.05324 0.00000 0.00000 -0.00009 -0.00009 2.05315 A29 1.80868 0.00000 0.00000 0.00007 0.00007 1.80875 A30 0.77002 0.00000 0.00000 0.00010 0.00010 0.77012 A31 1.61031 0.00000 0.00000 0.00014 0.00014 1.61045 A32 2.17139 -0.00001 0.00000 0.00018 0.00018 2.17157 A33 1.51513 -0.00001 0.00000 -0.00016 -0.00016 1.51497 A34 2.25846 0.00000 0.00000 0.00016 0.00016 2.25862 A35 1.45192 -0.00001 0.00000 -0.00005 -0.00005 1.45186 A36 1.54482 0.00000 0.00000 0.00010 0.00010 1.54492 A37 2.05877 0.00001 0.00000 0.00015 0.00015 2.05893 A38 2.06402 0.00000 0.00000 -0.00019 -0.00019 2.06384 A39 1.96351 -0.00001 0.00000 -0.00013 -0.00013 1.96338 A40 1.80889 0.00000 0.00000 -0.00022 -0.00022 1.80868 A41 0.77014 0.00000 0.00000 -0.00007 -0.00007 0.77007 A42 2.25875 0.00000 0.00000 -0.00022 -0.00022 2.25853 A43 1.54502 0.00000 0.00000 -0.00016 -0.00016 1.54486 A44 1.45210 0.00000 0.00000 -0.00020 -0.00020 1.45190 A45 1.61047 0.00000 0.00000 -0.00008 -0.00008 1.61039 A46 1.51525 -0.00001 0.00000 -0.00030 -0.00030 1.51496 A47 2.17172 0.00000 0.00000 -0.00018 -0.00018 2.17154 A48 2.06378 0.00000 0.00000 0.00013 0.00013 2.06391 A49 2.05866 0.00001 0.00000 0.00026 0.00026 2.05892 A50 1.96342 -0.00001 0.00000 -0.00003 -0.00003 1.96339 D1 -2.85517 -0.00001 0.00000 -0.00024 -0.00024 -2.85541 D2 -0.39413 0.00000 0.00000 -0.00054 -0.00054 -0.39468 D3 1.56762 -0.00001 0.00000 -0.00055 -0.00055 1.56706 D4 1.13470 -0.00001 0.00000 -0.00066 -0.00066 1.13404 D5 1.59189 0.00000 0.00000 -0.00045 -0.00045 1.59144 D6 0.72287 0.00000 0.00000 0.00012 0.00012 0.72299 D7 -3.09928 0.00001 0.00000 -0.00018 -0.00018 -3.09947 D8 -1.13753 0.00000 0.00000 -0.00020 -0.00020 -1.13773 D9 -1.57045 -0.00001 0.00000 -0.00030 -0.00030 -1.57075 D10 -1.11326 0.00000 0.00000 -0.00009 -0.00009 -1.11335 D11 3.09972 0.00000 0.00000 -0.00037 -0.00037 3.09935 D12 -0.72313 0.00000 0.00000 0.00015 0.00015 -0.72298 D13 1.13769 0.00001 0.00000 0.00001 0.00001 1.13769 D14 1.11338 0.00000 0.00000 -0.00005 -0.00005 1.11333 D15 1.57066 0.00001 0.00000 0.00001 0.00001 1.57067 D16 0.39456 0.00000 0.00000 0.00000 0.00000 0.39456 D17 2.85490 0.00000 0.00000 0.00052 0.00052 2.85542 D18 -1.56747 0.00001 0.00000 0.00038 0.00038 -1.56710 D19 -1.59178 0.00000 0.00000 0.00032 0.00032 -1.59146 D20 -1.13449 0.00001 0.00000 0.00038 0.00038 -1.13411 D21 0.94282 0.00000 0.00000 -0.00001 -0.00001 0.94281 D22 -0.94286 0.00001 0.00000 0.00006 0.00006 -0.94280 D23 1.56760 -0.00001 0.00000 -0.00055 -0.00055 1.56705 D24 1.13468 -0.00001 0.00000 -0.00065 -0.00065 1.13403 D25 1.59187 0.00000 0.00000 -0.00044 -0.00044 1.59143 D26 -2.85517 -0.00001 0.00000 -0.00024 -0.00024 -2.85541 D27 -0.39414 0.00000 0.00000 -0.00054 -0.00054 -0.39468 D28 -1.13754 0.00000 0.00000 -0.00020 -0.00020 -1.13773 D29 -1.57046 -0.00001 0.00000 -0.00030 -0.00030 -1.57076 D30 -1.11327 0.00000 0.00000 -0.00009 -0.00009 -1.11335 D31 0.72288 0.00000 0.00000 0.00011 0.00011 0.72298 D32 -3.09928 0.00001 0.00000 -0.00019 -0.00019 -3.09947 D33 1.13769 0.00001 0.00000 0.00001 0.00001 1.13770 D34 1.11339 0.00000 0.00000 -0.00005 -0.00005 1.11334 D35 1.57067 0.00001 0.00000 0.00001 0.00001 1.57068 D36 3.09972 0.00000 0.00000 -0.00037 -0.00037 3.09935 D37 -0.72314 0.00000 0.00000 0.00015 0.00015 -0.72298 D38 -1.56746 0.00001 0.00000 0.00037 0.00037 -1.56709 D39 -1.59176 0.00000 0.00000 0.00031 0.00031 -1.59145 D40 -1.13448 0.00001 0.00000 0.00038 0.00038 -1.13410 D41 0.39457 0.00000 0.00000 -0.00001 -0.00001 0.39456 D42 2.85490 0.00000 0.00000 0.00052 0.00052 2.85542 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000910 0.000060 NO RMS Displacement 0.000196 0.000040 NO Predicted change in Energy=-7.068242D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429340 -0.000002 -0.271184 2 6 0 -0.952305 -1.218676 0.246882 3 1 0 -1.813470 -0.000005 -1.291804 4 1 0 -0.824481 -1.300011 1.324857 5 1 0 -1.310257 -2.145247 -0.201647 6 6 0 -0.952394 1.218685 0.246910 7 1 0 -1.310279 2.145281 -0.201616 8 1 0 -0.824573 1.299997 1.324895 9 6 0 1.429293 -0.000009 0.271235 10 6 0 0.952254 -1.218680 -0.246835 11 1 0 1.813412 -0.000015 1.291859 12 1 0 0.824437 -1.300013 -1.324811 13 1 0 1.310197 -2.145254 0.201696 14 6 0 0.952356 1.218679 -0.246863 15 1 0 1.310242 2.145274 0.201664 16 1 0 0.824544 1.299990 -1.324849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407523 0.000000 3 H 1.090514 2.143436 0.000000 4 H 2.145513 1.088570 3.084644 0.000000 5 H 2.149673 1.089882 2.458400 1.811247 0.000000 6 C 1.407514 2.437360 2.143431 2.742656 3.412522 7 H 2.149710 3.412550 2.458448 3.799495 4.290528 8 H 2.145508 2.742652 3.084645 2.600008 3.799464 9 C 2.909639 2.675397 3.599806 2.807066 3.511523 10 C 2.675400 1.967512 3.197868 2.373524 2.445306 11 H 3.599798 3.197859 4.453042 2.941013 4.073068 12 H 2.807076 2.373531 2.941031 3.120844 2.555941 13 H 3.511522 2.445303 4.073074 2.555929 2.651313 14 C 2.675491 3.132446 3.197951 3.459950 4.054314 15 H 3.511567 4.054297 4.073113 4.205781 5.043634 16 H 2.807166 3.459943 2.941121 4.062047 4.205783 6 7 8 9 10 6 C 0.000000 7 H 1.089880 0.000000 8 H 1.088578 1.811257 0.000000 9 C 2.675489 3.511568 2.807156 0.000000 10 C 3.132446 4.054299 3.459940 1.407523 0.000000 11 H 3.197941 4.073108 2.941103 1.090514 2.143436 12 H 3.459953 4.205786 4.062047 2.145512 1.088570 13 H 4.054312 5.043634 4.205779 2.149673 1.089882 14 C 1.967711 2.445436 2.373713 1.407514 2.437359 15 H 2.445432 2.651371 2.556086 2.149710 3.412550 16 H 2.373720 2.556098 3.121014 2.145508 2.742649 11 12 13 14 15 11 H 0.000000 12 H 3.084644 0.000000 13 H 2.458400 1.811247 0.000000 14 C 2.143431 2.742653 3.412521 0.000000 15 H 2.458448 3.799492 4.290528 1.089880 0.000000 16 H 3.084645 2.600003 3.799461 1.088578 1.811257 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 -1.431365 -0.000005 -0.260187 2 6 0 -0.950349 -1.218678 0.254188 3 1 0 -1.823347 -0.000010 -1.277818 4 1 0 -0.814223 -1.300013 1.331145 5 1 0 -1.311743 -2.145250 -0.191570 6 6 0 -0.950444 1.218682 0.254216 7 1 0 -1.311777 2.145278 -0.191539 8 1 0 -0.814322 1.299995 1.331184 9 6 0 1.431363 -0.000005 0.260190 10 6 0 0.950350 -1.218677 -0.254189 11 1 0 1.823334 -0.000010 1.277825 12 1 0 0.814232 -1.300011 -1.331148 13 1 0 1.311740 -2.145250 0.191571 14 6 0 0.950445 1.218682 -0.254218 15 1 0 1.311774 2.145278 0.191539 16 1 0 0.814331 1.299993 -1.331187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145392 4.0707991 2.4591317 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6238059034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556983026 A.U. after 7 cycles Convg = 0.6026D-08 -V/T = 2.0102 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 -0.000017104 0.000018665 0.000005648 2 6 0.000007989 -0.000010705 -0.000007128 3 1 0.000007197 0.000000008 -0.000008467 4 1 -0.000006466 0.000004151 0.000007396 5 1 0.000006662 0.000002717 -0.000002186 6 6 -0.000011932 -0.000005852 -0.000007957 7 1 0.000004183 -0.000004980 -0.000004771 8 1 0.000002396 -0.000004008 -0.000000188 9 6 0.000017024 0.000018670 -0.000006003 10 6 -0.000007808 -0.000010655 0.000007348 11 1 -0.000007074 0.000000008 0.000008429 12 1 0.000006174 0.000004101 -0.000007315 13 1 -0.000006574 0.000002690 0.000002077 14 6 0.000012115 -0.000005900 0.000008187 15 1 -0.000004089 -0.000004954 0.000004655 16 1 -0.000002694 -0.000003958 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018670 RMS 0.000007964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013077 RMS 0.000003276 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 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01737 0.00427 0.00927 0.02205 0.02290 Eigenvalues --- 0.02810 0.03232 0.03792 0.05051 0.05174 Eigenvalues --- 0.05373 0.05764 0.06469 0.06584 0.06700 Eigenvalues --- 0.10007 0.10779 0.10820 0.12477 0.13449 Eigenvalues --- 0.13829 0.13962 0.14206 0.14814 0.14893 Eigenvalues --- 0.15107 0.16415 0.18096 0.28331 0.28341 Eigenvalues --- 0.30430 0.30773 0.31449 0.31892 0.32352 Eigenvalues --- 0.33429 0.36497 0.36723 0.41782 0.44807 Eigenvalues --- 0.47437 0.49633 Eigenvectors required to have negative eigenvalues: R6 R13 R8 R10 R16 1 -0.37046 0.35885 -0.24487 -0.24480 0.23966 R14 R17 R15 R7 R9 1 0.23953 0.17074 0.17046 -0.15834 -0.15802 RFO step: Lambda0=3.186063476D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65983 0.00001 0.00000 -0.00002 -0.00002 2.65982 R2 2.06077 0.00000 0.00000 0.00001 0.00001 2.06078 R3 2.65982 -0.00001 0.00000 0.00000 0.00000 2.65982 R4 2.05710 0.00001 0.00000 0.00002 0.00002 2.05712 R5 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05957 R6 3.71806 0.00000 0.00000 0.00020 0.00020 3.71826 R7 4.48532 0.00000 0.00000 0.00012 0.00012 4.48544 R8 4.62095 0.00000 0.00000 0.00006 0.00006 4.62101 R9 4.48531 0.00000 0.00000 0.00012 0.00012 4.48543 R10 4.62096 0.00000 0.00000 0.00005 0.00005 4.62101 R11 2.05957 -0.00001 0.00000 -0.00001 -0.00001 2.05956 R12 2.05711 0.00000 0.00000 0.00001 0.00001 2.05712 R13 3.71844 0.00001 0.00000 -0.00011 -0.00011 3.71833 R14 4.62120 0.00000 0.00000 -0.00014 -0.00014 4.62105 R15 4.48568 0.00000 0.00000 -0.00011 -0.00011 4.48557 R16 4.62120 0.00000 0.00000 -0.00015 -0.00015 4.62106 R17 4.48567 0.00000 0.00000 -0.00010 -0.00010 4.48556 R18 2.65983 0.00001 0.00000 -0.00002 -0.00002 2.65981 R19 2.06077 0.00000 0.00000 0.00001 0.00001 2.06078 R20 2.65982 -0.00001 0.00000 0.00000 0.00000 2.65982 R21 2.05710 0.00001 0.00000 0.00002 0.00002 2.05712 R22 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05957 R23 2.05957 -0.00001 0.00000 -0.00001 -0.00001 2.05956 R24 2.05711 0.00000 0.00000 0.00001 0.00001 2.05712 A1 2.05314 0.00000 0.00000 -0.00001 -0.00001 2.05313 A2 2.09364 -0.00001 0.00000 -0.00003 -0.00003 2.09361 A3 2.05315 0.00000 0.00000 -0.00002 -0.00002 2.05313 A4 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 A5 2.06384 0.00000 0.00000 0.00003 0.00003 2.06387 A6 1.80875 0.00000 0.00000 0.00001 0.00001 1.80876 A7 1.61045 0.00000 0.00000 0.00000 0.00000 1.61046 A8 2.25863 0.00000 0.00000 0.00000 0.00000 2.25863 A9 1.96338 0.00000 0.00000 0.00004 0.00004 1.96342 A10 2.17156 0.00000 0.00000 -0.00004 -0.00004 2.17151 A11 1.45186 0.00000 0.00000 -0.00003 -0.00003 1.45183 A12 1.51497 0.00000 0.00000 -0.00006 -0.00006 1.51492 A13 1.54492 0.00000 0.00000 -0.00007 -0.00007 1.54485 A14 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A15 2.06391 0.00000 0.00000 -0.00003 -0.00003 2.06388 A16 2.05892 0.00000 0.00000 -0.00002 -0.00002 2.05891 A17 1.80868 0.00000 0.00000 0.00006 0.00006 1.80874 A18 2.25853 0.00000 0.00000 0.00007 0.00007 2.25861 A19 1.61040 0.00000 0.00000 0.00004 0.00004 1.61043 A20 1.96339 0.00001 0.00000 0.00003 0.00003 1.96342 A21 1.54487 0.00000 0.00000 -0.00003 -0.00003 1.54484 A22 1.51496 0.00000 0.00000 -0.00003 -0.00003 1.51493 A23 1.45189 0.00000 0.00000 -0.00001 -0.00001 1.45188 A24 2.17153 0.00000 0.00000 0.00001 0.00001 2.17154 A25 0.77007 0.00000 0.00000 0.00003 0.00003 0.77010 A26 2.05314 0.00000 0.00000 -0.00001 -0.00001 2.05313 A27 2.09364 -0.00001 0.00000 -0.00003 -0.00003 2.09361 A28 2.05315 0.00000 0.00000 -0.00002 -0.00002 2.05313 A29 1.80875 0.00000 0.00000 0.00001 0.00001 1.80875 A30 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A31 1.61045 0.00000 0.00000 0.00000 0.00000 1.61045 A32 2.17157 0.00000 0.00000 -0.00005 -0.00005 2.17152 A33 1.51497 0.00000 0.00000 -0.00006 -0.00006 1.51491 A34 2.25862 0.00000 0.00000 0.00001 0.00001 2.25863 A35 1.45186 0.00000 0.00000 -0.00003 -0.00003 1.45183 A36 1.54492 0.00000 0.00000 -0.00007 -0.00007 1.54485 A37 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 A38 2.06384 0.00000 0.00000 0.00003 0.00003 2.06387 A39 1.96338 0.00000 0.00000 0.00004 0.00004 1.96342 A40 1.80868 0.00000 0.00000 0.00006 0.00006 1.80873 A41 0.77007 0.00000 0.00000 0.00003 0.00003 0.77010 A42 2.25853 0.00000 0.00000 0.00008 0.00008 2.25861 A43 1.54486 0.00000 0.00000 -0.00003 -0.00003 1.54484 A44 1.45190 0.00000 0.00000 -0.00002 -0.00002 1.45188 A45 1.61039 0.00000 0.00000 0.00004 0.00004 1.61043 A46 1.51496 0.00000 0.00000 -0.00003 -0.00003 1.51493 A47 2.17154 0.00000 0.00000 0.00001 0.00001 2.17155 A48 2.06391 0.00000 0.00000 -0.00003 -0.00003 2.06388 A49 2.05892 0.00000 0.00000 -0.00002 -0.00002 2.05891 A50 1.96339 0.00001 0.00000 0.00003 0.00003 1.96342 D1 -2.85541 0.00000 0.00000 -0.00013 -0.00013 -2.85554 D2 -0.39468 0.00000 0.00000 -0.00001 -0.00001 -0.39469 D3 1.56706 0.00000 0.00000 -0.00009 -0.00009 1.56698 D4 1.13404 0.00000 0.00000 -0.00008 -0.00008 1.13396 D5 1.59144 0.00000 0.00000 -0.00009 -0.00009 1.59136 D6 0.72299 0.00000 0.00000 0.00002 0.00002 0.72301 D7 -3.09947 0.00000 0.00000 0.00014 0.00014 -3.09933 D8 -1.13773 0.00000 0.00000 0.00007 0.00007 -1.13766 D9 -1.57075 0.00000 0.00000 0.00007 0.00007 -1.57067 D10 -1.11335 0.00000 0.00000 0.00007 0.00007 -1.11328 D11 3.09935 0.00000 0.00000 -0.00003 -0.00003 3.09931 D12 -0.72298 0.00000 0.00000 -0.00005 -0.00005 -0.72303 D13 1.13769 0.00000 0.00000 -0.00003 -0.00003 1.13766 D14 1.11333 0.00000 0.00000 -0.00003 -0.00003 1.11330 D15 1.57067 0.00000 0.00000 -0.00002 -0.00002 1.57066 D16 0.39456 0.00000 0.00000 0.00012 0.00012 0.39468 D17 2.85542 0.00000 0.00000 0.00010 0.00010 2.85552 D18 -1.56710 0.00000 0.00000 0.00012 0.00012 -1.56697 D19 -1.59146 0.00000 0.00000 0.00012 0.00012 -1.59134 D20 -1.13411 0.00000 0.00000 0.00013 0.00013 -1.13398 D21 0.94281 0.00000 0.00000 -0.00001 -0.00001 0.94280 D22 -0.94280 -0.00001 0.00000 -0.00002 -0.00002 -0.94282 D23 1.56705 0.00000 0.00000 -0.00008 -0.00008 1.56697 D24 1.13403 0.00000 0.00000 -0.00007 -0.00007 1.13396 D25 1.59143 0.00000 0.00000 -0.00008 -0.00008 1.59135 D26 -2.85541 0.00000 0.00000 -0.00013 -0.00013 -2.85555 D27 -0.39468 0.00000 0.00000 -0.00001 -0.00001 -0.39469 D28 -1.13773 0.00000 0.00000 0.00007 0.00007 -1.13766 D29 -1.57076 0.00000 0.00000 0.00008 0.00008 -1.57068 D30 -1.11335 0.00000 0.00000 0.00007 0.00007 -1.11329 D31 0.72298 0.00000 0.00000 0.00002 0.00002 0.72301 D32 -3.09947 0.00000 0.00000 0.00014 0.00014 -3.09933 D33 1.13770 0.00000 0.00000 -0.00003 -0.00003 1.13767 D34 1.11334 0.00000 0.00000 -0.00003 -0.00003 1.11330 D35 1.57068 0.00000 0.00000 -0.00002 -0.00002 1.57066 D36 3.09935 0.00000 0.00000 -0.00003 -0.00003 3.09931 D37 -0.72298 0.00000 0.00000 -0.00005 -0.00005 -0.72303 D38 -1.56709 0.00000 0.00000 0.00012 0.00012 -1.56697 D39 -1.59145 0.00000 0.00000 0.00012 0.00012 -1.59133 D40 -1.13410 0.00000 0.00000 0.00013 0.00013 -1.13397 D41 0.39456 0.00000 0.00000 0.00012 0.00012 0.39468 D42 2.85542 0.00000 0.00000 0.00010 0.00010 2.85552 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000101 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-3.103318D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429393 0.000004 -0.271165 2 6 0 -0.952358 -1.218662 0.246892 3 1 0 -1.813446 0.000011 -1.291820 4 1 0 -0.824493 -1.299984 1.324872 5 1 0 -1.310231 -2.145246 -0.201659 6 6 0 -0.952366 1.218669 0.246908 7 1 0 -1.310227 2.145262 -0.201630 8 1 0 -0.824529 1.299968 1.324897 9 6 0 1.429346 -0.000003 0.271215 10 6 0 0.952307 -1.218667 -0.246845 11 1 0 1.813391 0.000001 1.291872 12 1 0 0.824447 -1.299986 -1.324826 13 1 0 1.310172 -2.145253 0.201708 14 6 0 0.952328 1.218663 -0.246861 15 1 0 1.310190 2.145255 0.201679 16 1 0 0.824497 1.299962 -1.324850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407514 0.000000 3 H 1.090520 2.143425 0.000000 4 H 2.145508 1.088579 3.084654 0.000000 5 H 2.149682 1.089876 2.458415 1.811273 0.000000 6 C 1.407515 2.437331 2.143425 2.742620 3.412507 7 H 2.149690 3.412511 2.458424 3.799456 4.290508 8 H 2.145502 2.742614 3.084648 2.599952 3.799445 9 C 2.909736 2.675488 3.599830 2.807122 3.511546 10 C 2.675490 1.967619 3.197895 2.373589 2.445335 11 H 3.599825 3.197889 4.453023 2.941000 4.073050 12 H 2.807129 2.373593 2.941013 3.120882 2.555937 13 H 3.511546 2.445333 4.073054 2.555929 2.651266 14 C 2.675503 3.132439 3.197899 3.459916 4.054269 15 H 3.511552 4.054270 4.073047 4.205723 5.043579 16 H 2.807163 3.459921 2.941038 4.062009 4.205720 6 7 8 9 10 6 C 0.000000 7 H 1.089874 0.000000 8 H 1.088582 1.811272 0.000000 9 C 2.675501 3.511553 2.807156 0.000000 10 C 3.132439 4.054272 3.459919 1.407513 0.000000 11 H 3.197892 4.073044 2.941025 1.090520 2.143425 12 H 3.459918 4.205726 4.062009 2.145508 1.088578 13 H 4.054268 5.043579 4.205717 2.149682 1.089876 14 C 1.967655 2.445359 2.373658 1.407514 2.437330 15 H 2.445357 2.651272 2.556004 2.149690 3.412510 16 H 2.373662 2.556012 3.120969 2.145501 2.742613 11 12 13 14 15 11 H 0.000000 12 H 3.084654 0.000000 13 H 2.458415 1.811273 0.000000 14 C 2.143425 2.742619 3.412506 0.000000 15 H 2.458424 3.799454 4.290508 1.089874 0.000000 16 H 3.084647 2.599948 3.799443 1.088582 1.811273 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 -1.431416 0.000000 -0.260175 2 6 0 -0.950403 -1.218665 0.254194 3 1 0 -1.823317 0.000006 -1.277842 4 1 0 -0.814241 -1.299986 1.331157 5 1 0 -1.311716 -2.145250 -0.191589 6 6 0 -0.950417 1.218666 0.254210 7 1 0 -1.311723 2.145258 -0.191560 8 1 0 -0.814284 1.299966 1.331182 9 6 0 1.431415 0.000000 0.260177 10 6 0 0.950403 -1.218665 -0.254195 11 1 0 1.823308 0.000005 1.277847 12 1 0 0.814247 -1.299984 -1.331159 13 1 0 1.311714 -2.145250 0.191589 14 6 0 0.950418 1.218665 -0.254211 15 1 0 1.311722 2.145258 0.191560 16 1 0 0.814290 1.299964 -1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146258 4.0706659 2.4591092 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6233952138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556983031 A.U. after 6 cycles Convg = 0.6278D-08 -V/T = 2.0102 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 -0.000001451 0.000003635 -0.000004508 2 6 0.000001881 -0.000005680 0.000000642 3 1 0.000004295 -0.000000302 -0.000004385 4 1 -0.000006514 0.000002498 0.000000438 5 1 0.000003215 0.000000160 -0.000001391 6 6 -0.000000599 0.000001726 0.000000323 7 1 0.000002438 -0.000000064 -0.000002492 8 1 -0.000002299 -0.000001975 -0.000002548 9 6 0.000001514 0.000003635 0.000004358 10 6 -0.000001824 -0.000005666 -0.000000482 11 1 -0.000004203 -0.000000302 0.000004375 12 1 0.000006312 0.000002444 -0.000000441 13 1 -0.000003146 0.000000162 0.000001314 14 6 0.000000655 0.000001711 -0.000000157 15 1 -0.000002365 -0.000000065 0.000002411 16 1 0.000002092 -0.000001918 0.000002543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006514 RMS 0.000002873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003240 RMS 0.000000960 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 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01623 0.00416 0.00774 0.02200 0.02291 Eigenvalues --- 0.02885 0.03232 0.03746 0.05020 0.05197 Eigenvalues --- 0.05373 0.05764 0.06469 0.06571 0.06699 Eigenvalues --- 0.10006 0.10779 0.10820 0.12404 0.13318 Eigenvalues --- 0.13828 0.13957 0.14206 0.14813 0.14893 Eigenvalues --- 0.15107 0.16471 0.18096 0.28331 0.28341 Eigenvalues --- 0.30420 0.30771 0.31413 0.31893 0.32353 Eigenvalues --- 0.33455 0.36497 0.36728 0.41783 0.44764 Eigenvalues --- 0.47437 0.49715 Eigenvectors required to have negative eigenvalues: R13 R6 R16 R14 R8 1 -0.36830 0.36072 -0.24382 -0.24352 0.23703 R10 R15 R17 R7 R9 1 0.23680 -0.17449 -0.17444 0.17249 0.17249 RFO step: Lambda0=8.868111107D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65982 0.00000 0.00000 0.00001 0.00001 2.65982 R2 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R3 2.65982 0.00000 0.00000 0.00000 0.00000 2.65982 R4 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R5 2.05957 0.00000 0.00000 0.00000 0.00000 2.05956 R6 3.71826 0.00000 0.00000 -0.00001 -0.00001 3.71825 R7 4.48544 0.00000 0.00000 0.00004 0.00004 4.48548 R8 4.62101 0.00000 0.00000 -0.00004 -0.00004 4.62097 R9 4.48543 0.00000 0.00000 0.00004 0.00004 4.48548 R10 4.62101 0.00000 0.00000 -0.00004 -0.00004 4.62098 R11 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R12 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R13 3.71833 0.00000 0.00000 -0.00003 -0.00003 3.71830 R14 4.62105 0.00000 0.00000 -0.00004 -0.00004 4.62102 R15 4.48557 0.00000 0.00000 -0.00002 -0.00002 4.48555 R16 4.62106 0.00000 0.00000 -0.00004 -0.00004 4.62102 R17 4.48556 0.00000 0.00000 -0.00002 -0.00002 4.48555 R18 2.65981 0.00000 0.00000 0.00001 0.00001 2.65982 R19 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R20 2.65982 0.00000 0.00000 0.00000 0.00000 2.65982 R21 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R22 2.05957 0.00000 0.00000 0.00000 0.00000 2.05956 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A1 2.05313 0.00000 0.00000 -0.00001 -0.00001 2.05312 A2 2.09361 0.00000 0.00000 -0.00001 -0.00001 2.09360 A3 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A4 2.05892 0.00000 0.00000 -0.00002 -0.00002 2.05890 A5 2.06387 0.00000 0.00000 0.00001 0.00001 2.06388 A6 1.80876 0.00000 0.00000 0.00000 0.00000 1.80875 A7 1.61046 0.00000 0.00000 -0.00001 -0.00001 1.61045 A8 2.25863 0.00000 0.00000 0.00000 0.00000 2.25863 A9 1.96342 0.00000 0.00000 0.00001 0.00001 1.96342 A10 2.17151 0.00000 0.00000 0.00003 0.00003 2.17154 A11 1.45183 0.00000 0.00000 0.00003 0.00003 1.45186 A12 1.51492 0.00000 0.00000 -0.00001 -0.00001 1.51491 A13 1.54485 0.00000 0.00000 -0.00002 -0.00002 1.54483 A14 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A15 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A16 2.05891 0.00000 0.00000 -0.00001 -0.00001 2.05890 A17 1.80874 0.00000 0.00000 0.00000 0.00000 1.80874 A18 2.25861 0.00000 0.00000 0.00000 0.00000 2.25861 A19 1.61043 0.00000 0.00000 -0.00001 -0.00001 1.61042 A20 1.96342 0.00000 0.00000 0.00001 0.00001 1.96343 A21 1.54484 0.00000 0.00000 -0.00001 -0.00001 1.54482 A22 1.51493 0.00000 0.00000 0.00000 0.00000 1.51493 A23 1.45188 0.00000 0.00000 0.00001 0.00001 1.45189 A24 2.17154 0.00000 0.00000 0.00001 0.00001 2.17155 A25 0.77010 0.00000 0.00000 0.00001 0.00001 0.77011 A26 2.05313 0.00000 0.00000 -0.00001 -0.00001 2.05312 A27 2.09361 0.00000 0.00000 -0.00001 -0.00001 2.09360 A28 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A29 1.80875 0.00000 0.00000 0.00000 0.00000 1.80875 A30 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A31 1.61045 0.00000 0.00000 -0.00001 -0.00001 1.61045 A32 2.17152 0.00000 0.00000 0.00003 0.00003 2.17155 A33 1.51491 0.00000 0.00000 0.00000 0.00000 1.51491 A34 2.25863 0.00000 0.00000 0.00000 0.00000 2.25863 A35 1.45183 0.00000 0.00000 0.00003 0.00003 1.45186 A36 1.54485 0.00000 0.00000 -0.00002 -0.00002 1.54483 A37 2.05892 0.00000 0.00000 -0.00002 -0.00002 2.05890 A38 2.06387 0.00000 0.00000 0.00001 0.00001 2.06388 A39 1.96342 0.00000 0.00000 0.00001 0.00001 1.96343 A40 1.80873 0.00000 0.00000 0.00000 0.00000 1.80873 A41 0.77010 0.00000 0.00000 0.00001 0.00001 0.77011 A42 2.25861 0.00000 0.00000 0.00000 0.00000 2.25861 A43 1.54484 0.00000 0.00000 -0.00001 -0.00001 1.54482 A44 1.45188 0.00000 0.00000 0.00001 0.00001 1.45189 A45 1.61043 0.00000 0.00000 -0.00001 -0.00001 1.61042 A46 1.51493 0.00000 0.00000 0.00000 0.00000 1.51493 A47 2.17155 0.00000 0.00000 0.00001 0.00001 2.17155 A48 2.06388 0.00000 0.00000 0.00000 0.00000 2.06389 A49 2.05891 0.00000 0.00000 -0.00001 -0.00001 2.05890 A50 1.96342 0.00000 0.00000 0.00001 0.00001 1.96343 D1 -2.85554 0.00000 0.00000 -0.00003 -0.00003 -2.85557 D2 -0.39469 0.00000 0.00000 -0.00004 -0.00004 -0.39473 D3 1.56698 0.00000 0.00000 -0.00006 -0.00006 1.56692 D4 1.13396 0.00000 0.00000 -0.00005 -0.00005 1.13392 D5 1.59136 0.00000 0.00000 -0.00006 -0.00006 1.59130 D6 0.72301 0.00000 0.00000 0.00002 0.00002 0.72303 D7 -3.09933 0.00000 0.00000 0.00001 0.00001 -3.09932 D8 -1.13766 0.00000 0.00000 -0.00001 -0.00001 -1.13767 D9 -1.57067 0.00000 0.00000 0.00000 0.00000 -1.57067 D10 -1.11328 0.00000 0.00000 -0.00001 -0.00001 -1.11329 D11 3.09931 0.00000 0.00000 0.00000 0.00000 3.09931 D12 -0.72303 0.00000 0.00000 0.00001 0.00001 -0.72302 D13 1.13766 0.00000 0.00000 0.00001 0.00001 1.13767 D14 1.11330 0.00000 0.00000 0.00002 0.00002 1.11331 D15 1.57066 0.00000 0.00000 0.00001 0.00001 1.57066 D16 0.39468 0.00000 0.00000 0.00005 0.00005 0.39473 D17 2.85552 0.00000 0.00000 0.00006 0.00006 2.85558 D18 -1.56697 0.00000 0.00000 0.00006 0.00006 -1.56691 D19 -1.59134 0.00000 0.00000 0.00007 0.00007 -1.59127 D20 -1.13398 0.00000 0.00000 0.00006 0.00006 -1.13392 D21 0.94280 0.00000 0.00000 0.00001 0.00001 0.94281 D22 -0.94282 0.00000 0.00000 -0.00001 -0.00001 -0.94283 D23 1.56697 0.00000 0.00000 -0.00005 -0.00005 1.56692 D24 1.13396 0.00000 0.00000 -0.00005 -0.00005 1.13391 D25 1.59135 0.00000 0.00000 -0.00006 -0.00006 1.59129 D26 -2.85555 0.00000 0.00000 -0.00003 -0.00003 -2.85557 D27 -0.39469 0.00000 0.00000 -0.00004 -0.00004 -0.39473 D28 -1.13766 0.00000 0.00000 -0.00001 -0.00001 -1.13767 D29 -1.57068 0.00000 0.00000 0.00000 0.00000 -1.57068 D30 -1.11329 0.00000 0.00000 -0.00001 -0.00001 -1.11329 D31 0.72301 0.00000 0.00000 0.00002 0.00002 0.72303 D32 -3.09933 0.00000 0.00000 0.00001 0.00001 -3.09932 D33 1.13767 0.00000 0.00000 0.00001 0.00001 1.13768 D34 1.11330 0.00000 0.00000 0.00002 0.00002 1.11332 D35 1.57066 0.00000 0.00000 0.00001 0.00001 1.57067 D36 3.09931 0.00000 0.00000 0.00000 0.00000 3.09931 D37 -0.72303 0.00000 0.00000 0.00001 0.00001 -0.72302 D38 -1.56697 0.00000 0.00000 0.00006 0.00006 -1.56691 D39 -1.59133 0.00000 0.00000 0.00007 0.00007 -1.59127 D40 -1.13397 0.00000 0.00000 0.00005 0.00005 -1.13392 D41 0.39468 0.00000 0.00000 0.00005 0.00005 0.39473 D42 2.85552 0.00000 0.00000 0.00006 0.00006 2.85558 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000083 0.000060 NO RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-7.111876D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429392 0.000006 -0.271159 2 6 0 -0.952353 -1.218663 0.246901 3 1 0 -1.813402 0.000013 -1.291831 4 1 0 -0.824510 -1.299969 1.324886 5 1 0 -1.310213 -2.145249 -0.201650 6 6 0 -0.952356 1.218668 0.246917 7 1 0 -1.310213 2.145264 -0.201614 8 1 0 -0.824512 1.299951 1.324905 9 6 0 1.429345 -0.000001 0.271209 10 6 0 0.952301 -1.218667 -0.246853 11 1 0 1.813350 0.000003 1.291882 12 1 0 0.824462 -1.299972 -1.324839 13 1 0 1.310155 -2.145256 0.201699 14 6 0 0.952318 1.218662 -0.246870 15 1 0 1.310177 2.145257 0.201662 16 1 0 0.824478 1.299945 -1.324858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407518 0.000000 3 H 1.090520 2.143425 0.000000 4 H 2.145502 1.088580 3.084650 0.000000 5 H 2.149687 1.089873 2.458422 1.811275 0.000000 6 C 1.407516 2.437330 2.143424 2.742607 3.412508 7 H 2.149691 3.412511 2.458429 3.799439 4.290513 8 H 2.145497 2.742599 3.084647 2.599919 3.799431 9 C 2.909732 2.675483 3.599792 2.807136 3.511533 10 C 2.675485 1.967613 3.197855 2.373612 2.445315 11 H 3.599788 3.197849 4.452966 2.940973 4.073007 12 H 2.807142 2.373615 2.940983 3.120922 2.555951 13 H 3.511532 2.445313 4.073011 2.555945 2.651229 14 C 2.675492 3.132432 3.197852 3.459919 4.054256 15 H 3.511538 4.054262 4.073002 4.205722 5.043565 16 H 2.807143 3.459904 2.940974 4.062002 4.205694 6 7 8 9 10 6 C 0.000000 7 H 1.089872 0.000000 8 H 1.088581 1.811276 0.000000 9 C 2.675490 3.511538 2.807137 0.000000 10 C 3.132432 4.054263 3.459902 1.407518 0.000000 11 H 3.197847 4.072998 2.940963 1.090520 2.143425 12 H 3.459920 4.205725 4.062002 2.145501 1.088580 13 H 4.054255 5.043565 4.205691 2.149687 1.089873 14 C 1.967641 2.445339 2.373649 1.407516 2.437330 15 H 2.445337 2.651240 2.555995 2.149691 3.412511 16 H 2.373652 2.556002 3.120963 2.145497 2.742598 11 12 13 14 15 11 H 0.000000 12 H 3.084650 0.000000 13 H 2.458422 1.811275 0.000000 14 C 2.143424 2.742605 3.412507 0.000000 15 H 2.458430 3.799438 4.290513 1.089872 0.000000 16 H 3.084647 2.599917 3.799430 1.088581 1.811276 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 -1.431413 0.000002 -0.260182 2 6 0 -0.950400 -1.218665 0.254194 3 1 0 -1.823262 0.000008 -1.277869 4 1 0 -0.814270 -1.299971 1.331164 5 1 0 -1.311697 -2.145253 -0.191591 6 6 0 -0.950410 1.218665 0.254211 7 1 0 -1.311708 2.145260 -0.191555 8 1 0 -0.814278 1.299948 1.331183 9 6 0 1.431411 0.000002 0.260183 10 6 0 0.950400 -1.218665 -0.254195 11 1 0 1.823255 0.000007 1.277873 12 1 0 0.814274 -1.299970 -1.331165 13 1 0 1.311695 -2.145253 0.191592 14 6 0 0.950411 1.218664 -0.254212 15 1 0 1.311706 2.145260 0.191555 16 1 0 0.814283 1.299947 -1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146212 4.0706969 2.4591258 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6237094201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556983033 A.U. after 5 cycles Convg = 0.4377D-08 -V/T = 2.0102 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 0.000001107 0.000001844 -0.000005198 2 6 0.000001554 -0.000001087 -0.000000750 3 1 0.000002679 -0.000000039 -0.000003910 4 1 -0.000004910 0.000001350 -0.000000390 5 1 0.000001960 -0.000000819 -0.000001651 6 6 -0.000001263 -0.000001359 -0.000000701 7 1 0.000001897 0.000001028 -0.000002430 8 1 -0.000002990 -0.000000919 -0.000001628 9 6 -0.000000952 0.000001845 0.000005130 10 6 -0.000001598 -0.000001122 0.000000848 11 1 -0.000002598 -0.000000039 0.000003916 12 1 0.000004769 0.000001308 0.000000380 13 1 -0.000001893 -0.000000822 0.000001594 14 6 0.000001219 -0.000001326 0.000000803 15 1 -0.000001828 0.000001031 0.000002371 16 1 0.000002846 -0.000000875 0.000001618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005198 RMS 0.000002201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001507 RMS 0.000000630 Search for a saddle point. Step number 12 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 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01577 0.00419 0.00784 0.02186 0.02291 Eigenvalues --- 0.02952 0.03232 0.03534 0.04867 0.05089 Eigenvalues --- 0.05373 0.05764 0.06469 0.06536 0.06699 Eigenvalues --- 0.10006 0.10779 0.10819 0.12188 0.13059 Eigenvalues --- 0.13828 0.13957 0.14205 0.14810 0.14893 Eigenvalues --- 0.15107 0.16513 0.18096 0.28331 0.28341 Eigenvalues --- 0.30415 0.30766 0.31395 0.31893 0.32353 Eigenvalues --- 0.33465 0.36497 0.36726 0.41783 0.44734 Eigenvalues --- 0.47437 0.49823 Eigenvectors required to have negative eigenvalues: R13 R6 R8 R10 R16 1 -0.36581 0.35919 0.24238 0.24229 -0.23832 R14 R17 R15 R7 R9 1 -0.23817 -0.17315 -0.17288 0.16348 0.16316 RFO step: Lambda0=2.634467991D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65982 0.00000 0.00000 0.00000 0.00000 2.65983 R2 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R3 2.65982 0.00000 0.00000 0.00000 0.00000 2.65982 R4 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R5 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R6 3.71825 0.00000 0.00000 0.00000 0.00000 3.71824 R7 4.48548 0.00000 0.00000 0.00004 0.00004 4.48552 R8 4.62097 0.00000 0.00000 -0.00003 -0.00003 4.62094 R9 4.48548 0.00000 0.00000 0.00004 0.00004 4.48552 R10 4.62098 0.00000 0.00000 -0.00003 -0.00003 4.62095 R11 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R12 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R13 3.71830 0.00000 0.00000 -0.00004 -0.00004 3.71826 R14 4.62102 0.00000 0.00000 -0.00005 -0.00005 4.62097 R15 4.48555 0.00000 0.00000 -0.00003 -0.00003 4.48553 R16 4.62102 0.00000 0.00000 -0.00005 -0.00005 4.62097 R17 4.48555 0.00000 0.00000 -0.00002 -0.00002 4.48552 R18 2.65982 0.00000 0.00000 0.00000 0.00000 2.65983 R19 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R20 2.65982 0.00000 0.00000 0.00000 0.00000 2.65982 R21 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R22 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A1 2.05312 0.00000 0.00000 0.00000 0.00000 2.05313 A2 2.09360 0.00000 0.00000 -0.00002 -0.00002 2.09358 A3 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A4 2.05890 0.00000 0.00000 -0.00002 -0.00002 2.05889 A5 2.06388 0.00000 0.00000 0.00001 0.00001 2.06389 A6 1.80875 0.00000 0.00000 -0.00001 -0.00001 1.80875 A7 1.61045 0.00000 0.00000 -0.00002 -0.00002 1.61043 A8 2.25863 0.00000 0.00000 0.00000 0.00000 2.25863 A9 1.96342 0.00000 0.00000 0.00000 0.00000 1.96343 A10 2.17154 0.00000 0.00000 0.00003 0.00003 2.17157 A11 1.45186 0.00000 0.00000 0.00004 0.00004 1.45190 A12 1.51491 0.00000 0.00000 0.00000 0.00000 1.51492 A13 1.54483 0.00000 0.00000 -0.00003 -0.00003 1.54481 A14 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A15 2.06388 0.00000 0.00000 0.00000 0.00000 2.06389 A16 2.05890 0.00000 0.00000 -0.00001 -0.00001 2.05889 A17 1.80874 0.00000 0.00000 0.00000 0.00000 1.80874 A18 2.25861 0.00000 0.00000 0.00001 0.00001 2.25862 A19 1.61042 0.00000 0.00000 -0.00001 -0.00001 1.61041 A20 1.96343 0.00000 0.00000 0.00000 0.00000 1.96343 A21 1.54482 0.00000 0.00000 -0.00002 -0.00002 1.54480 A22 1.51493 0.00000 0.00000 0.00001 0.00001 1.51494 A23 1.45189 0.00000 0.00000 0.00002 0.00002 1.45191 A24 2.17155 0.00000 0.00000 0.00002 0.00002 2.17156 A25 0.77011 0.00000 0.00000 0.00001 0.00001 0.77012 A26 2.05312 0.00000 0.00000 0.00000 0.00000 2.05313 A27 2.09360 0.00000 0.00000 -0.00002 -0.00002 2.09358 A28 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A29 1.80875 0.00000 0.00000 -0.00001 -0.00001 1.80875 A30 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A31 1.61045 0.00000 0.00000 -0.00002 -0.00002 1.61043 A32 2.17155 0.00000 0.00000 0.00002 0.00002 2.17157 A33 1.51491 0.00000 0.00000 0.00000 0.00000 1.51491 A34 2.25863 0.00000 0.00000 0.00000 0.00000 2.25863 A35 1.45186 0.00000 0.00000 0.00003 0.00003 1.45190 A36 1.54483 0.00000 0.00000 -0.00003 -0.00003 1.54481 A37 2.05890 0.00000 0.00000 -0.00002 -0.00002 2.05889 A38 2.06388 0.00000 0.00000 0.00001 0.00001 2.06389 A39 1.96343 0.00000 0.00000 0.00000 0.00000 1.96343 A40 1.80873 0.00000 0.00000 0.00000 0.00000 1.80874 A41 0.77011 0.00000 0.00000 0.00001 0.00001 0.77012 A42 2.25861 0.00000 0.00000 0.00001 0.00001 2.25862 A43 1.54482 0.00000 0.00000 -0.00002 -0.00002 1.54480 A44 1.45189 0.00000 0.00000 0.00002 0.00002 1.45191 A45 1.61042 0.00000 0.00000 -0.00001 -0.00001 1.61041 A46 1.51493 0.00000 0.00000 0.00001 0.00001 1.51493 A47 2.17155 0.00000 0.00000 0.00001 0.00001 2.17157 A48 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 A49 2.05890 0.00000 0.00000 -0.00001 -0.00001 2.05889 A50 1.96343 0.00000 0.00000 0.00000 0.00000 1.96343 D1 -2.85557 0.00000 0.00000 -0.00002 -0.00002 -2.85559 D2 -0.39473 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D3 1.56692 0.00000 0.00000 -0.00004 -0.00004 1.56688 D4 1.13392 0.00000 0.00000 -0.00003 -0.00003 1.13389 D5 1.59130 0.00000 0.00000 -0.00006 -0.00006 1.59124 D6 0.72303 0.00000 0.00000 0.00001 0.00001 0.72303 D7 -3.09932 0.00000 0.00000 0.00000 0.00000 -3.09931 D8 -1.13767 0.00000 0.00000 -0.00001 -0.00001 -1.13768 D9 -1.57067 0.00000 0.00000 0.00000 0.00000 -1.57067 D10 -1.11329 0.00000 0.00000 -0.00003 -0.00003 -1.11332 D11 3.09931 0.00000 0.00000 0.00001 0.00001 3.09933 D12 -0.72302 0.00000 0.00000 0.00001 0.00001 -0.72301 D13 1.13767 0.00000 0.00000 0.00002 0.00002 1.13769 D14 1.11331 0.00000 0.00000 0.00003 0.00003 1.11335 D15 1.57066 0.00000 0.00000 0.00001 0.00001 1.57068 D16 0.39473 0.00000 0.00000 0.00004 0.00004 0.39477 D17 2.85558 0.00000 0.00000 0.00004 0.00004 2.85562 D18 -1.56691 0.00000 0.00000 0.00005 0.00005 -1.56687 D19 -1.59127 0.00000 0.00000 0.00006 0.00006 -1.59121 D20 -1.13392 0.00000 0.00000 0.00004 0.00004 -1.13388 D21 0.94281 0.00000 0.00000 0.00002 0.00002 0.94283 D22 -0.94283 0.00000 0.00000 -0.00003 -0.00003 -0.94286 D23 1.56692 0.00000 0.00000 -0.00004 -0.00004 1.56687 D24 1.13391 0.00000 0.00000 -0.00003 -0.00003 1.13388 D25 1.59129 0.00000 0.00000 -0.00006 -0.00006 1.59124 D26 -2.85557 0.00000 0.00000 -0.00002 -0.00002 -2.85559 D27 -0.39473 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D28 -1.13767 0.00000 0.00000 -0.00001 -0.00001 -1.13768 D29 -1.57068 0.00000 0.00000 0.00000 0.00000 -1.57067 D30 -1.11329 0.00000 0.00000 -0.00003 -0.00003 -1.11332 D31 0.72303 0.00000 0.00000 0.00001 0.00001 0.72303 D32 -3.09932 0.00000 0.00000 0.00000 0.00000 -3.09931 D33 1.13768 0.00000 0.00000 0.00002 0.00002 1.13769 D34 1.11332 0.00000 0.00000 0.00003 0.00003 1.11335 D35 1.57067 0.00000 0.00000 0.00001 0.00001 1.57068 D36 3.09931 0.00000 0.00000 0.00001 0.00001 3.09933 D37 -0.72302 0.00000 0.00000 0.00001 0.00001 -0.72301 D38 -1.56691 0.00000 0.00000 0.00005 0.00005 -1.56686 D39 -1.59127 0.00000 0.00000 0.00006 0.00006 -1.59121 D40 -1.13392 0.00000 0.00000 0.00004 0.00004 -1.13388 D41 0.39473 0.00000 0.00000 0.00004 0.00004 0.39477 D42 2.85558 0.00000 0.00000 0.00004 0.00004 2.85562 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000065 0.000060 NO RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-4.419934D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429389 0.000007 -0.271165 2 6 0 -0.952349 -1.218657 0.246909 3 1 0 -1.813368 0.000014 -1.291848 4 1 0 -0.824526 -1.299939 1.324900 5 1 0 -1.310195 -2.145254 -0.201630 6 6 0 -0.952343 1.218662 0.246923 7 1 0 -1.310193 2.145267 -0.201593 8 1 0 -0.824498 1.299922 1.324913 9 6 0 1.429343 0.000000 0.271214 10 6 0 0.952298 -1.218663 -0.246861 11 1 0 1.813318 0.000005 1.291898 12 1 0 0.824476 -1.299943 -1.324853 13 1 0 1.310137 -2.145261 0.201679 14 6 0 0.952304 1.218657 -0.246876 15 1 0 1.310158 2.145260 0.201642 16 1 0 0.824462 1.299917 -1.324866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407520 0.000000 3 H 1.090520 2.143429 0.000000 4 H 2.145494 1.088582 3.084649 0.000000 5 H 2.149695 1.089872 2.458441 1.811277 0.000000 6 C 1.407518 2.437319 2.143428 2.742576 3.412504 7 H 2.149695 3.412505 2.458445 3.799408 4.290521 8 H 2.145492 2.742568 3.084650 2.599861 3.799404 9 C 2.909729 2.675477 3.599769 2.807138 3.511519 10 C 2.675477 1.967610 3.197824 2.373635 2.445300 11 H 3.599767 3.197821 4.452932 2.940946 4.072972 12 H 2.807141 2.373637 2.940952 3.120961 2.555974 13 H 3.511518 2.445298 4.072973 2.555969 2.651188 14 C 2.675474 3.132416 3.197812 3.459903 4.054238 15 H 3.511520 4.054248 4.072960 4.205708 5.043549 16 H 2.807115 3.459877 2.940915 4.061979 4.205665 6 7 8 9 10 6 C 0.000000 7 H 1.089872 0.000000 8 H 1.088581 1.811278 0.000000 9 C 2.675473 3.511520 2.807112 0.000000 10 C 3.132416 4.054249 3.459876 1.407520 0.000000 11 H 3.197809 4.072958 2.940909 1.090520 2.143429 12 H 3.459904 4.205710 4.061979 2.145494 1.088582 13 H 4.054237 5.043549 4.205663 2.149695 1.089872 14 C 1.967617 2.445312 2.373636 1.407518 2.437319 15 H 2.445311 2.651195 2.555991 2.149695 3.412506 16 H 2.373638 2.555995 3.120960 2.145492 2.742568 11 12 13 14 15 11 H 0.000000 12 H 3.084649 0.000000 13 H 2.458441 1.811278 0.000000 14 C 2.143428 2.742575 3.412504 0.000000 15 H 2.458445 3.799408 4.290521 1.089872 0.000000 16 H 3.084650 2.599860 3.799404 1.088581 1.811279 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 -1.431409 0.000003 -0.260193 2 6 0 -0.950397 -1.218660 0.254198 3 1 0 -1.823223 0.000009 -1.277895 4 1 0 -0.814291 -1.299942 1.331175 5 1 0 -1.311678 -2.145258 -0.191577 6 6 0 -0.950397 1.218659 0.254213 7 1 0 -1.311687 2.145263 -0.191540 8 1 0 -0.814269 1.299919 1.331188 9 6 0 1.431408 0.000003 0.260194 10 6 0 0.950398 -1.218660 -0.254199 11 1 0 1.823218 0.000009 1.277897 12 1 0 0.814293 -1.299942 -1.331176 13 1 0 1.311677 -2.145258 0.191577 14 6 0 0.950398 1.218659 -0.254213 15 1 0 1.311686 2.145263 0.191540 16 1 0 0.814272 1.299919 -1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146404 4.0707292 2.4591527 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6242729686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556983034 A.U. after 4 cycles Convg = 0.9348D-08 -V/T = 2.0102 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 0.000002176 -0.000000024 -0.000004736 2 6 0.000000173 0.000000863 -0.000001799 3 1 0.000001917 0.000000092 -0.000003353 4 1 -0.000003398 0.000000397 -0.000001857 5 1 0.000000948 -0.000001088 -0.000001984 6 6 -0.000001117 -0.000001414 -0.000001599 7 1 0.000001464 0.000001275 -0.000002301 8 1 -0.000003723 -0.000000102 -0.000001540 9 6 -0.000002140 -0.000000023 0.000004691 10 6 -0.000000167 0.000000950 0.000001915 11 1 -0.000001886 0.000000092 0.000003309 12 1 0.000003311 0.000000364 0.000001841 13 1 -0.000000899 -0.000001082 0.000001928 14 6 0.000001124 -0.000001502 0.000001716 15 1 -0.000001416 0.000001270 0.000002245 16 1 0.000003634 -0.000000068 0.000001524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004736 RMS 0.000002015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001181 RMS 0.000000389 Search for a saddle point. Step number 13 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 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01496 0.00420 0.00752 0.02151 0.02291 Eigenvalues --- 0.02689 0.03227 0.03264 0.04575 0.05065 Eigenvalues --- 0.05373 0.05764 0.06469 0.06492 0.06699 Eigenvalues --- 0.10006 0.10779 0.10819 0.11401 0.13039 Eigenvalues --- 0.13827 0.13961 0.14205 0.14806 0.14893 Eigenvalues --- 0.15107 0.16581 0.18096 0.28331 0.28341 Eigenvalues --- 0.30412 0.30759 0.31419 0.31893 0.32353 Eigenvalues --- 0.33483 0.36497 0.36730 0.41783 0.44692 Eigenvalues --- 0.47437 0.49892 Eigenvectors required to have negative eigenvalues: R13 R6 R16 R14 R8 1 -0.37219 0.34999 -0.24368 -0.24327 0.24130 R10 R17 R15 R7 R9 1 0.24095 -0.17178 -0.17176 0.14957 0.14951 RFO step: Lambda0=9.836142317D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R2 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R3 2.65982 0.00000 0.00000 0.00000 0.00000 2.65982 R4 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R5 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R6 3.71824 0.00000 0.00000 0.00000 0.00000 3.71824 R7 4.48552 0.00000 0.00000 0.00001 0.00001 4.48553 R8 4.62094 0.00000 0.00000 -0.00001 -0.00001 4.62093 R9 4.48552 0.00000 0.00000 0.00001 0.00001 4.48553 R10 4.62095 0.00000 0.00000 -0.00001 -0.00001 4.62094 R11 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R12 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R13 3.71826 0.00000 0.00000 0.00000 0.00000 3.71825 R14 4.62097 0.00000 0.00000 -0.00001 -0.00001 4.62095 R15 4.48553 0.00000 0.00000 0.00000 0.00000 4.48553 R16 4.62097 0.00000 0.00000 -0.00001 -0.00001 4.62096 R17 4.48552 0.00000 0.00000 0.00000 0.00000 4.48552 R18 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R19 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R20 2.65982 0.00000 0.00000 0.00000 0.00000 2.65982 R21 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R22 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05313 A2 2.09358 0.00000 0.00000 -0.00001 -0.00001 2.09357 A3 2.05313 0.00000 0.00000 0.00001 0.00001 2.05313 A4 2.05889 0.00000 0.00000 -0.00001 -0.00001 2.05888 A5 2.06389 0.00000 0.00000 0.00001 0.00001 2.06389 A6 1.80875 0.00000 0.00000 0.00000 0.00000 1.80874 A7 1.61043 0.00000 0.00000 -0.00001 -0.00001 1.61042 A8 2.25863 0.00000 0.00000 0.00000 0.00000 2.25863 A9 1.96343 0.00000 0.00000 0.00000 0.00000 1.96343 A10 2.17157 0.00000 0.00000 0.00001 0.00001 2.17157 A11 1.45190 0.00000 0.00000 0.00002 0.00002 1.45191 A12 1.51492 0.00000 0.00000 0.00001 0.00001 1.51492 A13 1.54481 0.00000 0.00000 -0.00001 -0.00001 1.54479 A14 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A15 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A16 2.05889 0.00000 0.00000 0.00000 0.00000 2.05888 A17 1.80874 0.00000 0.00000 0.00000 0.00000 1.80873 A18 2.25862 0.00000 0.00000 0.00000 0.00000 2.25862 A19 1.61041 0.00000 0.00000 -0.00001 -0.00001 1.61040 A20 1.96343 0.00000 0.00000 0.00000 0.00000 1.96343 A21 1.54480 0.00000 0.00000 -0.00002 -0.00002 1.54479 A22 1.51494 0.00000 0.00000 0.00000 0.00000 1.51494 A23 1.45191 0.00000 0.00000 0.00001 0.00001 1.45192 A24 2.17156 0.00000 0.00000 0.00000 0.00000 2.17157 A25 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A26 2.05313 0.00000 0.00000 0.00001 0.00001 2.05313 A27 2.09358 0.00000 0.00000 -0.00001 -0.00001 2.09357 A28 2.05313 0.00000 0.00000 0.00001 0.00001 2.05313 A29 1.80875 0.00000 0.00000 0.00000 0.00000 1.80874 A30 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A31 1.61043 0.00000 0.00000 -0.00001 -0.00001 1.61042 A32 2.17157 0.00000 0.00000 0.00001 0.00001 2.17158 A33 1.51491 0.00000 0.00000 0.00001 0.00001 1.51492 A34 2.25863 0.00000 0.00000 0.00000 0.00000 2.25863 A35 1.45190 0.00000 0.00000 0.00002 0.00002 1.45191 A36 1.54481 0.00000 0.00000 -0.00001 -0.00001 1.54479 A37 2.05889 0.00000 0.00000 -0.00001 -0.00001 2.05888 A38 2.06389 0.00000 0.00000 0.00001 0.00001 2.06389 A39 1.96343 0.00000 0.00000 0.00000 0.00000 1.96343 A40 1.80874 0.00000 0.00000 0.00000 0.00000 1.80873 A41 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A42 2.25862 0.00000 0.00000 0.00000 0.00000 2.25862 A43 1.54480 0.00000 0.00000 -0.00002 -0.00002 1.54479 A44 1.45191 0.00000 0.00000 0.00001 0.00001 1.45192 A45 1.61041 0.00000 0.00000 -0.00001 -0.00001 1.61040 A46 1.51493 0.00000 0.00000 0.00000 0.00000 1.51494 A47 2.17157 0.00000 0.00000 0.00000 0.00000 2.17157 A48 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A49 2.05889 0.00000 0.00000 0.00000 0.00000 2.05888 A50 1.96343 0.00000 0.00000 0.00000 0.00000 1.96343 D1 -2.85559 0.00000 0.00000 0.00000 0.00000 -2.85560 D2 -0.39475 0.00000 0.00000 0.00000 0.00000 -0.39476 D3 1.56688 0.00000 0.00000 -0.00001 -0.00001 1.56687 D4 1.13389 0.00000 0.00000 0.00000 0.00000 1.13388 D5 1.59124 0.00000 0.00000 -0.00002 -0.00002 1.59122 D6 0.72303 0.00000 0.00000 -0.00001 -0.00001 0.72303 D7 -3.09931 0.00000 0.00000 -0.00001 -0.00001 -3.09932 D8 -1.13768 0.00000 0.00000 -0.00001 -0.00001 -1.13769 D9 -1.57067 0.00000 0.00000 -0.00001 -0.00001 -1.57068 D10 -1.11332 0.00000 0.00000 -0.00002 -0.00002 -1.11334 D11 3.09933 0.00000 0.00000 0.00001 0.00001 3.09933 D12 -0.72301 0.00000 0.00000 0.00001 0.00001 -0.72300 D13 1.13769 0.00000 0.00000 0.00001 0.00001 1.13770 D14 1.11335 0.00000 0.00000 0.00002 0.00002 1.11337 D15 1.57068 0.00000 0.00000 0.00001 0.00001 1.57068 D16 0.39477 0.00000 0.00000 0.00000 0.00000 0.39477 D17 2.85562 0.00000 0.00000 0.00001 0.00001 2.85562 D18 -1.56687 0.00000 0.00000 0.00001 0.00001 -1.56686 D19 -1.59121 0.00000 0.00000 0.00002 0.00002 -1.59119 D20 -1.13388 0.00000 0.00000 0.00000 0.00000 -1.13388 D21 0.94283 0.00000 0.00000 0.00002 0.00002 0.94284 D22 -0.94286 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D23 1.56687 0.00000 0.00000 -0.00001 -0.00001 1.56687 D24 1.13388 0.00000 0.00000 0.00000 0.00000 1.13388 D25 1.59124 0.00000 0.00000 -0.00002 -0.00002 1.59122 D26 -2.85559 0.00000 0.00000 0.00000 0.00000 -2.85560 D27 -0.39475 0.00000 0.00000 0.00000 0.00000 -0.39476 D28 -1.13768 0.00000 0.00000 -0.00001 -0.00001 -1.13769 D29 -1.57067 0.00000 0.00000 -0.00001 -0.00001 -1.57068 D30 -1.11332 0.00000 0.00000 -0.00002 -0.00002 -1.11334 D31 0.72303 0.00000 0.00000 -0.00001 -0.00001 0.72303 D32 -3.09931 0.00000 0.00000 -0.00001 -0.00001 -3.09932 D33 1.13769 0.00000 0.00000 0.00001 0.00001 1.13770 D34 1.11335 0.00000 0.00000 0.00002 0.00002 1.11337 D35 1.57068 0.00000 0.00000 0.00001 0.00001 1.57069 D36 3.09933 0.00000 0.00000 0.00001 0.00001 3.09933 D37 -0.72301 0.00000 0.00000 0.00001 0.00001 -0.72300 D38 -1.56686 0.00000 0.00000 0.00001 0.00001 -1.56686 D39 -1.59121 0.00000 0.00000 0.00002 0.00002 -1.59119 D40 -1.13388 0.00000 0.00000 0.00000 0.00000 -1.13387 D41 0.39477 0.00000 0.00000 0.00000 0.00000 0.39477 D42 2.85562 0.00000 0.00000 0.00001 0.00001 2.85562 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000031 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-1.191231D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(2,10) 1.9676 -DE/DX = 0.0 ! ! R7 R(2,12) 2.3736 -DE/DX = 0.0 ! ! R8 R(2,13) 2.4453 -DE/DX = 0.0 ! ! R9 R(4,10) 2.3736 -DE/DX = 0.0 ! ! R10 R(5,10) 2.4453 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9676 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4453 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4453 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R21 R(10,12) 1.0886 -DE/DX = 0.0 ! ! R22 R(10,13) 1.0899 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6356 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9532 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.6356 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9656 -DE/DX = 0.0 ! ! A5 A(1,2,5) 118.252 -DE/DX = 0.0 ! ! A6 A(1,2,10) 103.6335 -DE/DX = 0.0 ! ! A7 A(1,2,12) 92.271 -DE/DX = 0.0 ! ! A8 A(1,2,13) 129.41 -DE/DX = 0.0 ! ! A9 A(4,2,5) 112.4961 -DE/DX = 0.0 ! ! A10 A(4,2,12) 124.4215 -DE/DX = 0.0 ! ! A11 A(4,2,13) 83.1875 -DE/DX = 0.0 ! ! A12 A(5,2,12) 86.7983 -DE/DX = 0.0 ! ! A13 A(5,2,13) 88.511 -DE/DX = 0.0 ! ! A14 A(12,2,13) 44.1245 -DE/DX = 0.0 ! ! A15 A(1,6,7) 118.2521 -DE/DX = 0.0 ! ! A16 A(1,6,8) 117.9655 -DE/DX = 0.0 ! ! A17 A(1,6,14) 103.633 -DE/DX = 0.0 ! ! A18 A(1,6,15) 129.4093 -DE/DX = 0.0 ! ! A19 A(1,6,16) 92.2697 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4963 -DE/DX = 0.0 ! ! A21 A(7,6,15) 88.5107 -DE/DX = 0.0 ! ! A22 A(7,6,16) 86.7994 -DE/DX = 0.0 ! ! A23 A(8,6,15) 83.1881 -DE/DX = 0.0 ! ! A24 A(8,6,16) 124.4214 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1244 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6356 -DE/DX = 0.0 ! ! A27 A(10,9,14) 119.9532 -DE/DX = 0.0 ! ! A28 A(11,9,14) 117.6356 -DE/DX = 0.0 ! ! A29 A(2,10,9) 103.6335 -DE/DX = 0.0 ! ! A30 A(4,10,5) 44.1245 -DE/DX = 0.0 ! ! A31 A(4,10,9) 92.2709 -DE/DX = 0.0 ! ! A32 A(4,10,12) 124.4217 -DE/DX = 0.0 ! ! A33 A(4,10,13) 86.7981 -DE/DX = 0.0 ! ! A34 A(5,10,9) 129.4099 -DE/DX = 0.0 ! ! A35 A(5,10,12) 83.1877 -DE/DX = 0.0 ! ! A36 A(5,10,13) 88.5109 -DE/DX = 0.0 ! ! A37 A(9,10,12) 117.9655 -DE/DX = 0.0 ! ! A38 A(9,10,13) 118.252 -DE/DX = 0.0 ! ! A39 A(12,10,13) 112.4961 -DE/DX = 0.0 ! ! A40 A(6,14,9) 103.633 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1244 -DE/DX = 0.0 ! ! A42 A(7,14,9) 129.4093 -DE/DX = 0.0 ! ! A43 A(7,14,15) 88.5107 -DE/DX = 0.0 ! ! A44 A(7,14,16) 83.1882 -DE/DX = 0.0 ! ! A45 A(8,14,9) 92.2697 -DE/DX = 0.0 ! ! A46 A(8,14,15) 86.7993 -DE/DX = 0.0 ! ! A47 A(8,14,16) 124.4216 -DE/DX = 0.0 ! ! A48 A(9,14,15) 118.2521 -DE/DX = 0.0 ! ! A49 A(9,14,16) 117.9655 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4963 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -163.6134 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -22.6177 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 89.7755 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) 64.9669 -DE/DX = 0.0 ! ! D5 D(3,1,2,13) 91.1714 -DE/DX = 0.0 ! ! D6 D(6,1,2,4) 41.4268 -DE/DX = 0.0 ! ! D7 D(6,1,2,5) -177.5775 -DE/DX = 0.0 ! ! D8 D(6,1,2,10) -65.1842 -DE/DX = 0.0 ! ! D9 D(6,1,2,12) -89.9929 -DE/DX = 0.0 ! ! D10 D(6,1,2,13) -63.7884 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.5784 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -41.4255 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) 65.1849 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) 63.7901 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) 89.9932 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 22.6186 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 163.6148 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) -89.7748 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) -91.1696 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) -64.9666 -DE/DX = 0.0 ! ! D21 D(1,2,10,9) 54.0201 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.0218 -DE/DX = 0.0 ! ! D23 D(11,9,10,2) 89.7753 -DE/DX = 0.0 ! ! D24 D(11,9,10,4) 64.9666 -DE/DX = 0.0 ! ! D25 D(11,9,10,5) 91.1711 -DE/DX = 0.0 ! ! D26 D(11,9,10,12) -163.6135 -DE/DX = 0.0 ! ! D27 D(11,9,10,13) -22.6178 -DE/DX = 0.0 ! ! D28 D(14,9,10,2) -65.1843 -DE/DX = 0.0 ! ! D29 D(14,9,10,4) -89.993 -DE/DX = 0.0 ! ! D30 D(14,9,10,5) -63.7885 -DE/DX = 0.0 ! ! D31 D(14,9,10,12) 41.4268 -DE/DX = 0.0 ! ! D32 D(14,9,10,13) -177.5774 -DE/DX = 0.0 ! ! D33 D(10,9,14,6) 65.185 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) 63.7902 -DE/DX = 0.0 ! ! D35 D(10,9,14,8) 89.9933 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) 177.5783 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) -41.4255 -DE/DX = 0.0 ! ! D38 D(11,9,14,6) -89.7746 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) -91.1694 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) -64.9664 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 22.6187 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 163.6149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429389 0.000007 -0.271165 2 6 0 -0.952349 -1.218657 0.246909 3 1 0 -1.813368 0.000014 -1.291848 4 1 0 -0.824526 -1.299939 1.324900 5 1 0 -1.310195 -2.145254 -0.201630 6 6 0 -0.952343 1.218662 0.246923 7 1 0 -1.310193 2.145267 -0.201593 8 1 0 -0.824498 1.299922 1.324913 9 6 0 1.429343 0.000000 0.271214 10 6 0 0.952298 -1.218663 -0.246861 11 1 0 1.813318 0.000005 1.291898 12 1 0 0.824476 -1.299943 -1.324853 13 1 0 1.310137 -2.145261 0.201679 14 6 0 0.952304 1.218657 -0.246876 15 1 0 1.310158 2.145260 0.201642 16 1 0 0.824462 1.299917 -1.324866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407520 0.000000 3 H 1.090520 2.143429 0.000000 4 H 2.145494 1.088582 3.084649 0.000000 5 H 2.149695 1.089872 2.458441 1.811277 0.000000 6 C 1.407518 2.437319 2.143428 2.742576 3.412504 7 H 2.149695 3.412505 2.458445 3.799408 4.290521 8 H 2.145492 2.742568 3.084650 2.599861 3.799404 9 C 2.909729 2.675477 3.599769 2.807138 3.511519 10 C 2.675477 1.967610 3.197824 2.373635 2.445300 11 H 3.599767 3.197821 4.452932 2.940946 4.072972 12 H 2.807141 2.373637 2.940952 3.120961 2.555974 13 H 3.511518 2.445298 4.072973 2.555969 2.651188 14 C 2.675474 3.132416 3.197812 3.459903 4.054238 15 H 3.511520 4.054248 4.072960 4.205708 5.043549 16 H 2.807115 3.459877 2.940915 4.061979 4.205665 6 7 8 9 10 6 C 0.000000 7 H 1.089872 0.000000 8 H 1.088581 1.811278 0.000000 9 C 2.675473 3.511520 2.807112 0.000000 10 C 3.132416 4.054249 3.459876 1.407520 0.000000 11 H 3.197809 4.072958 2.940909 1.090520 2.143429 12 H 3.459904 4.205710 4.061979 2.145494 1.088582 13 H 4.054237 5.043549 4.205663 2.149695 1.089872 14 C 1.967617 2.445312 2.373636 1.407518 2.437319 15 H 2.445311 2.651195 2.555991 2.149695 3.412506 16 H 2.373638 2.555995 3.120960 2.145492 2.742568 11 12 13 14 15 11 H 0.000000 12 H 3.084649 0.000000 13 H 2.458441 1.811278 0.000000 14 C 2.143428 2.742575 3.412504 0.000000 15 H 2.458445 3.799408 4.290521 1.089872 0.000000 16 H 3.084650 2.599860 3.799404 1.088581 1.811279 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 -1.431409 0.000003 -0.260193 2 6 0 -0.950397 -1.218660 0.254198 3 1 0 -1.823223 0.000009 -1.277895 4 1 0 -0.814291 -1.299942 1.331175 5 1 0 -1.311678 -2.145258 -0.191577 6 6 0 -0.950397 1.218659 0.254213 7 1 0 -1.311687 2.145263 -0.191540 8 1 0 -0.814269 1.299919 1.331188 9 6 0 1.431408 0.000003 0.260194 10 6 0 0.950398 -1.218660 -0.254199 11 1 0 1.823218 0.000009 1.277897 12 1 0 0.814293 -1.299942 -1.331176 13 1 0 1.311677 -2.145258 0.191577 14 6 0 0.950398 1.218659 -0.254213 15 1 0 1.311686 2.145263 0.191540 16 1 0 0.814272 1.299919 -1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146404 4.0707292 2.4591527 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74815 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36422 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26414 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06352 0.10946 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18921 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30419 0.31674 Alpha virt. eigenvalues -- 0.35232 0.35280 0.50256 0.51132 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64906 0.66889 0.74334 0.74747 Alpha virt. eigenvalues -- 0.79550 0.80637 0.81028 0.83902 0.85957 Alpha virt. eigenvalues -- 0.86125 0.87830 0.90602 0.93796 0.94168 Alpha virt. eigenvalues -- 0.94237 0.96055 0.97655 1.04810 1.16476 Alpha virt. eigenvalues -- 1.17992 1.22312 1.24478 1.37530 1.39591 Alpha virt. eigenvalues -- 1.40545 1.52919 1.56363 1.58510 1.71494 Alpha virt. eigenvalues -- 1.73396 1.74577 1.80034 1.80927 1.89201 Alpha virt. eigenvalues -- 1.95332 2.01547 2.04005 2.08510 2.08579 Alpha virt. eigenvalues -- 2.09167 2.24237 2.24529 2.26414 2.27463 Alpha virt. eigenvalues -- 2.28706 2.29590 2.30997 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58632 2.59395 2.76193 2.79157 2.81317 Alpha virt. eigenvalues -- 2.84711 4.14462 4.25297 4.26649 4.42180 Alpha virt. eigenvalues -- 4.42274 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831593 0.552859 0.377856 -0.033088 -0.028096 0.552862 2 C 0.552859 5.092106 -0.053271 0.375396 0.359564 -0.047606 3 H 0.377856 -0.053271 0.616925 0.005619 -0.007269 -0.053271 4 H -0.033088 0.375396 0.005619 0.575614 -0.041723 -0.008051 5 H -0.028096 0.359564 -0.007269 -0.041723 0.577361 0.005477 6 C 0.552862 -0.047606 -0.053271 -0.008051 0.005477 5.092106 7 H -0.028096 0.005477 -0.007269 -0.000122 -0.000204 0.359564 8 H -0.033088 -0.008051 0.005619 0.004808 -0.000122 0.375397 9 C -0.055266 -0.040058 -0.000546 -0.007661 0.002172 -0.040057 10 C -0.040058 0.148775 -0.001121 -0.023412 -0.009390 -0.021654 11 H -0.000546 -0.001121 0.000027 0.001524 -0.000048 -0.001121 12 H -0.007661 -0.023412 0.001524 0.002411 -0.002091 -0.000150 13 H 0.002172 -0.009390 -0.000048 -0.002091 -0.000788 0.000565 14 C -0.040057 -0.021654 -0.001121 -0.000150 0.000565 0.148770 15 H 0.002172 0.000565 -0.000048 -0.000044 -0.000002 -0.009389 16 H -0.007661 -0.000150 0.001524 0.000066 -0.000044 -0.023412 7 8 9 10 11 12 1 C -0.028096 -0.033088 -0.055266 -0.040058 -0.000546 -0.007661 2 C 0.005477 -0.008051 -0.040058 0.148775 -0.001121 -0.023412 3 H -0.007269 0.005619 -0.000546 -0.001121 0.000027 0.001524 4 H -0.000122 0.004808 -0.007661 -0.023412 0.001524 0.002411 5 H -0.000204 -0.000122 0.002172 -0.009390 -0.000048 -0.002091 6 C 0.359564 0.375397 -0.040057 -0.021654 -0.001121 -0.000150 7 H 0.577360 -0.041723 0.002172 0.000565 -0.000048 -0.000044 8 H -0.041723 0.575614 -0.007661 -0.000150 0.001524 0.000066 9 C 0.002172 -0.007661 4.831594 0.552859 0.377856 -0.033088 10 C 0.000565 -0.000150 0.552859 5.092106 -0.053271 0.375396 11 H -0.000048 0.001524 0.377856 -0.053271 0.616925 0.005619 12 H -0.000044 0.000066 -0.033088 0.375396 0.005619 0.575613 13 H -0.000002 -0.000044 -0.028096 0.359564 -0.007269 -0.041723 14 C -0.009389 -0.023412 0.552862 -0.047607 -0.053271 -0.008051 15 H -0.000788 -0.002090 -0.028096 0.005477 -0.007269 -0.000122 16 H -0.002090 0.002411 -0.033088 -0.008051 0.005619 0.004808 13 14 15 16 1 C 0.002172 -0.040057 0.002172 -0.007661 2 C -0.009390 -0.021654 0.000565 -0.000150 3 H -0.000048 -0.001121 -0.000048 0.001524 4 H -0.002091 -0.000150 -0.000044 0.000066 5 H -0.000788 0.000565 -0.000002 -0.000044 6 C 0.000565 0.148770 -0.009389 -0.023412 7 H -0.000002 -0.009389 -0.000788 -0.002090 8 H -0.000044 -0.023412 -0.002090 0.002411 9 C -0.028096 0.552862 -0.028096 -0.033088 10 C 0.359564 -0.047607 0.005477 -0.008051 11 H -0.007269 -0.053271 -0.007269 0.005619 12 H -0.041723 -0.008051 -0.000122 0.004808 13 H 0.577361 0.005477 -0.000204 -0.000122 14 C 0.005477 5.092106 0.359564 0.375396 15 H -0.000204 0.359564 0.577360 -0.041723 16 H -0.000122 0.375396 -0.041723 0.575614 Mulliken atomic charges: 1 1 C -0.045896 2 C -0.330028 3 H 0.114872 4 H 0.150903 5 H 0.144637 6 C -0.330028 7 H 0.144637 8 H 0.150903 9 C -0.045896 10 C -0.330028 11 H 0.114872 12 H 0.150903 13 H 0.144637 14 C -0.330028 15 H 0.144637 16 H 0.150903 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068976 2 C -0.034488 6 C -0.034488 9 C 0.068976 10 C -0.034488 14 C -0.034488 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3971 YY= -35.5128 ZZ= -36.3845 XY= 0.0000 XZ= 1.6707 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2989 YY= 2.5853 ZZ= 1.7136 XY= 0.0000 XZ= 1.6707 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0294 YYYY= -319.8283 ZZZZ= -91.2946 XXXY= 0.0000 XXXZ= 10.2070 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4102 XXZZ= -73.1143 YYZZ= -70.6288 XXYZ= 0.0000 YYXZ= 3.3163 ZZXY= 0.0000 N-N= 2.306242729686D+02 E-N=-1.003383630888D+03 KE= 2.321955542706D+02 1|1|UNPC-CHWS-275|FTS|RB3LYP|6-31G(d)|C6H10|JL5810|07-Mar-2013|0||# op t=(tight,ts,modredundant) b3lyp/6-31g(d)||Chair TS DFT 6-31G optimisat ion||0,1|C,-1.4293892582,0.0000073708,-0.271164758|C,-0.9523493504,-1. 2186574515,0.2469089841|H,-1.8133680345,0.0000141766,-1.2918481839|H,- 0.824525894,-1.2999392076,1.3249001539|H,-1.310195047,-2.1452538561,-0 .2016300596|C,-0.9523428492,1.2186615714,0.2469233407|H,-1.3101929472, 2.1452669035,-0.2015930405|H,-0.8244976163,1.2999215856,1.3249129388|C ,1.4293431108,-0.000000234,0.2712135169|C,0.952297634,-1.2186625952,-0 .246861237|H,1.8133183817,0.000004552,1.2918983647|H,0.8244762714,-1.2 999433665,-1.3248526918|H,1.3101369287,-2.1452608993,0.2016790102|C,0. 9523041158,1.2186565603,-0.2468756623|H,1.3101576836,2.1452600022,0.20 16418771|H,0.8244618707,1.299916888,-1.3248655532||Version=EM64W-G09Re vC.01|State=1-A|HF=-234.556983|RMSD=9.348e-009|RMSF=2.015e-006|Dipole= -0.0000013,0.000001,-0.0000003|Quadrupole=-3.2149896,1.9221235,1.29286 61,0.0000137,1.2075937,-0.0000032|PG=C01 [X(C6H10)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 3 minutes 18.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 16:11:06 2013.