Entering Link 1 = C:\G09W\l1.exe PID= 4284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Chair\lkr_ch air_ts1_opt3.chk -------------------------------------------------- # opt rb3lyp/6-31g(d) scrf=check geom=connectivity -------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 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=1,70=2,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Chair 3rd optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97655 -1.20642 0.25678 H -1.30045 -2.12597 -0.19849 H -0.82191 -1.27838 1.31737 C -1.41261 -0.00028 -0.27734 C -0.97702 1.20609 0.25665 H -1.80341 -0.00043 -1.27974 H -1.30133 2.12545 -0.19871 H -0.82247 1.27827 1.31725 C 0.97699 -1.20607 -0.25676 H 1.30131 -2.12549 0.19848 H 0.82239 -1.27812 -1.31736 C 1.4126 0.00023 0.27735 C 0.97658 1.20644 -0.25667 H 1.80337 0.00027 1.27975 H 1.30046 2.12593 0.19873 H 0.82202 1.27852 -1.31727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,9) 2.0199 estimate D2E/DX2 ! ! R5 R(1,10) 2.457 estimate D2E/DX2 ! ! R6 R(1,11) 2.3915 estimate D2E/DX2 ! ! R7 R(2,9) 2.4569 estimate D2E/DX2 ! ! R8 R(3,9) 2.3915 estimate D2E/DX2 ! ! R9 R(4,5) 1.3893 estimate D2E/DX2 ! ! R10 R(4,6) 1.0759 estimate D2E/DX2 ! ! R11 R(5,7) 1.076 estimate D2E/DX2 ! ! R12 R(5,8) 1.0742 estimate D2E/DX2 ! ! R13 R(5,13) 2.0199 estimate D2E/DX2 ! ! R14 R(5,15) 2.4569 estimate D2E/DX2 ! ! R15 R(5,16) 2.3914 estimate D2E/DX2 ! ! R16 R(7,13) 2.457 estimate D2E/DX2 ! ! R17 R(8,13) 2.3914 estimate D2E/DX2 ! ! R18 R(9,10) 1.076 estimate D2E/DX2 ! ! R19 R(9,11) 1.0742 estimate D2E/DX2 ! ! R20 R(9,12) 1.3893 estimate D2E/DX2 ! ! R21 R(12,13) 1.3893 estimate D2E/DX2 ! ! R22 R(12,14) 1.0759 estimate D2E/DX2 ! ! R23 R(13,15) 1.076 estimate D2E/DX2 ! ! R24 R(13,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8177 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.9984 estimate D2E/DX2 ! ! A3 A(2,1,10) 87.0973 estimate D2E/DX2 ! ! A4 A(2,1,11) 85.5442 estimate D2E/DX2 ! ! A5 A(3,1,4) 118.8756 estimate D2E/DX2 ! ! A6 A(3,1,10) 82.2364 estimate D2E/DX2 ! ! A7 A(3,1,11) 122.6554 estimate D2E/DX2 ! ! A8 A(4,1,9) 101.8683 estimate D2E/DX2 ! ! A9 A(4,1,10) 127.3447 estimate D2E/DX2 ! ! A10 A(4,1,11) 90.52 estimate D2E/DX2 ! ! A11 A(10,1,11) 43.596 estimate D2E/DX2 ! ! A12 A(1,4,5) 120.508 estimate D2E/DX2 ! ! A13 A(1,4,6) 118.1689 estimate D2E/DX2 ! ! A14 A(5,4,6) 118.1715 estimate D2E/DX2 ! ! A15 A(4,5,7) 118.9961 estimate D2E/DX2 ! ! A16 A(4,5,8) 118.8771 estimate D2E/DX2 ! ! A17 A(4,5,13) 101.8707 estimate D2E/DX2 ! ! A18 A(4,5,15) 127.3481 estimate D2E/DX2 ! ! A19 A(4,5,16) 90.5269 estimate D2E/DX2 ! ! A20 A(7,5,8) 113.8155 estimate D2E/DX2 ! ! A21 A(7,5,15) 87.1073 estimate D2E/DX2 ! ! A22 A(7,5,16) 85.5457 estimate D2E/DX2 ! ! A23 A(8,5,15) 82.2272 estimate D2E/DX2 ! ! A24 A(8,5,16) 122.6515 estimate D2E/DX2 ! ! A25 A(15,5,16) 43.5977 estimate D2E/DX2 ! ! A26 A(1,9,12) 101.8675 estimate D2E/DX2 ! ! A27 A(2,9,3) 43.5973 estimate D2E/DX2 ! ! A28 A(2,9,10) 87.1015 estimate D2E/DX2 ! ! A29 A(2,9,11) 82.2353 estimate D2E/DX2 ! ! A30 A(2,9,12) 127.3452 estimate D2E/DX2 ! ! A31 A(3,9,10) 85.5496 estimate D2E/DX2 ! ! A32 A(3,9,11) 122.6554 estimate D2E/DX2 ! ! A33 A(3,9,12) 90.5189 estimate D2E/DX2 ! ! A34 A(10,9,11) 113.8153 estimate D2E/DX2 ! ! A35 A(10,9,12) 118.9973 estimate D2E/DX2 ! ! A36 A(11,9,12) 118.8766 estimate D2E/DX2 ! ! A37 A(9,12,13) 120.508 estimate D2E/DX2 ! ! A38 A(9,12,14) 118.1703 estimate D2E/DX2 ! ! A39 A(13,12,14) 118.1698 estimate D2E/DX2 ! ! A40 A(5,13,12) 101.8709 estimate D2E/DX2 ! ! A41 A(7,13,8) 43.5963 estimate D2E/DX2 ! ! A42 A(7,13,12) 127.3466 estimate D2E/DX2 ! ! A43 A(7,13,15) 87.1022 estimate D2E/DX2 ! ! A44 A(7,13,16) 82.2299 estimate D2E/DX2 ! ! A45 A(8,13,12) 90.5272 estimate D2E/DX2 ! ! A46 A(8,13,15) 85.5389 estimate D2E/DX2 ! ! A47 A(8,13,16) 122.6531 estimate D2E/DX2 ! ! A48 A(12,13,15) 118.9973 estimate D2E/DX2 ! ! A49 A(12,13,16) 118.8758 estimate D2E/DX2 ! ! A50 A(15,13,16) 113.8183 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.7596 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -18.1846 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 35.8391 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -164.5859 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -68.4234 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 91.1516 estimate D2E/DX2 ! ! D7 D(10,1,4,5) -67.2664 estimate D2E/DX2 ! ! D8 D(10,1,4,6) 92.3086 estimate D2E/DX2 ! ! D9 D(11,1,4,5) -92.5666 estimate D2E/DX2 ! ! D10 D(11,1,4,6) 67.0084 estimate D2E/DX2 ! ! D11 D(4,1,9,12) 54.9588 estimate D2E/DX2 ! ! D12 D(1,4,5,7) 177.7621 estimate D2E/DX2 ! ! D13 D(1,4,5,8) -35.843 estimate D2E/DX2 ! ! D14 D(1,4,5,13) 68.4174 estimate D2E/DX2 ! ! D15 D(1,4,5,15) 67.253 estimate D2E/DX2 ! ! D16 D(1,4,5,16) 92.5635 estimate D2E/DX2 ! ! D17 D(6,4,5,7) 18.1877 estimate D2E/DX2 ! ! D18 D(6,4,5,8) 164.5825 estimate D2E/DX2 ! ! D19 D(6,4,5,13) -91.157 estimate D2E/DX2 ! ! D20 D(6,4,5,15) -92.3215 estimate D2E/DX2 ! ! D21 D(6,4,5,16) -67.011 estimate D2E/DX2 ! ! D22 D(4,5,13,12) -54.946 estimate D2E/DX2 ! ! D23 D(1,9,12,13) -68.4237 estimate D2E/DX2 ! ! D24 D(1,9,12,14) 91.1499 estimate D2E/DX2 ! ! D25 D(2,9,12,13) -67.2664 estimate D2E/DX2 ! ! D26 D(2,9,12,14) 92.3073 estimate D2E/DX2 ! ! D27 D(3,9,12,13) -92.5667 estimate D2E/DX2 ! ! D28 D(3,9,12,14) 67.007 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -177.7654 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -18.1917 estimate D2E/DX2 ! ! D31 D(11,9,12,13) 35.8387 estimate D2E/DX2 ! ! D32 D(11,9,12,14) -164.5876 estimate D2E/DX2 ! ! D33 D(9,12,13,5) 68.4184 estimate D2E/DX2 ! ! D34 D(9,12,13,7) 67.2545 estimate D2E/DX2 ! ! D35 D(9,12,13,8) 92.565 estimate D2E/DX2 ! ! D36 D(9,12,13,15) 177.756 estimate D2E/DX2 ! ! D37 D(9,12,13,16) -35.8432 estimate D2E/DX2 ! ! D38 D(14,12,13,5) -91.1555 estimate D2E/DX2 ! ! D39 D(14,12,13,7) -92.3193 estimate D2E/DX2 ! ! D40 D(14,12,13,8) -67.0089 estimate D2E/DX2 ! ! D41 D(14,12,13,15) 18.1821 estimate D2E/DX2 ! ! D42 D(14,12,13,16) 164.5829 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976547 -1.206421 0.256777 2 1 0 -1.300446 -2.125969 -0.198489 3 1 0 -0.821914 -1.278384 1.317370 4 6 0 -1.412608 -0.000276 -0.277344 5 6 0 -0.977019 1.206092 0.256654 6 1 0 -1.803405 -0.000429 -1.279736 7 1 0 -1.301333 2.125447 -0.198709 8 1 0 -0.822466 1.278269 1.317250 9 6 0 0.976994 -1.206074 -0.256763 10 1 0 1.301312 -2.125490 0.198475 11 1 0 0.822388 -1.278125 -1.317361 12 6 0 1.412604 0.000235 0.277346 13 6 0 0.976577 1.206438 -0.256673 14 1 0 1.803374 0.000269 1.279749 15 1 0 1.300455 2.125926 0.198730 16 1 0 0.822022 1.278523 -1.317267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074219 1.801450 0.000000 4 C 1.389323 2.130110 2.127343 0.000000 5 C 2.412513 3.378519 2.705882 1.389322 0.000000 6 H 2.121080 2.437208 3.056379 1.075878 2.121109 7 H 3.378505 4.251416 3.756914 2.130085 1.075987 8 H 2.705924 3.756962 2.556653 2.127363 1.074225 9 C 2.019912 2.456895 2.391483 2.676672 3.146476 10 H 2.456975 2.631867 2.545113 3.479698 4.036535 11 H 2.391489 2.545022 3.105726 2.776642 3.447713 12 C 2.676655 3.479626 2.776614 2.879150 2.676718 13 C 3.146460 4.036478 3.447683 2.676713 2.019911 14 H 3.198520 4.042248 2.920360 3.573105 3.198643 15 H 4.036414 5.000108 4.164749 3.479668 2.456896 16 H 3.447812 4.164985 4.022637 2.776750 2.391448 6 7 8 9 10 6 H 0.000000 7 H 2.437220 0.000000 8 H 3.056411 1.801432 0.000000 9 C 3.198543 4.036481 3.447831 0.000000 10 H 4.042309 5.000198 4.165053 1.075988 0.000000 11 H 2.920396 4.164838 4.022670 1.074227 1.801431 12 C 3.573125 3.479743 2.776745 1.389320 2.130096 13 C 3.198670 2.456993 2.391433 2.412512 3.378514 14 H 4.422648 4.042453 2.920569 2.121094 2.437226 15 H 4.042424 2.631969 2.544878 3.378509 4.251416 16 H 2.920616 2.545013 3.105644 2.705903 3.756927 11 12 13 14 15 11 H 0.000000 12 C 2.127357 0.000000 13 C 2.705899 1.389324 0.000000 14 H 3.056404 1.075878 2.121091 0.000000 15 H 3.756946 2.130099 1.075986 2.437201 0.000000 16 H 2.556648 2.127346 1.074218 3.056383 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976547 -1.206421 0.256777 2 1 0 -1.300446 -2.125969 -0.198489 3 1 0 -0.821914 -1.278384 1.317370 4 6 0 -1.412608 -0.000276 -0.277344 5 6 0 -0.977019 1.206092 0.256654 6 1 0 -1.803405 -0.000429 -1.279736 7 1 0 -1.301333 2.125447 -0.198709 8 1 0 -0.822466 1.278269 1.317250 9 6 0 0.976994 -1.206074 -0.256763 10 1 0 1.301312 -2.125490 0.198475 11 1 0 0.822388 -1.278125 -1.317361 12 6 0 1.412604 0.000235 0.277346 13 6 0 0.976577 1.206438 -0.256673 14 1 0 1.803374 0.000269 1.279749 15 1 0 1.300455 2.125926 0.198730 16 1 0 0.822022 1.278523 -1.317267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904648 4.0347710 2.4718340 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7680520446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19751046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554484598 A.U. after 12 cycles Convg = 0.9290D-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 -0.75410 -0.69873 -0.63359 Alpha occ. eigenvalues -- -0.55684 -0.54560 -0.47457 -0.45426 -0.43566 Alpha occ. eigenvalues -- -0.40538 -0.37429 -0.36272 -0.35918 -0.35146 Alpha occ. eigenvalues -- -0.33800 -0.25152 -0.19864 Alpha virt. eigenvalues -- 0.00305 0.05051 0.11110 0.11485 0.13346 Alpha virt. eigenvalues -- 0.14417 0.15288 0.15853 0.19324 0.19529 Alpha virt. eigenvalues -- 0.20364 0.20556 0.22950 0.31493 0.32011 Alpha virt. eigenvalues -- 0.36213 0.36521 0.50414 0.50727 0.51344 Alpha virt. eigenvalues -- 0.52537 0.57459 0.57527 0.60767 0.63197 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 0.88487 0.91308 0.95036 0.95383 Alpha virt. eigenvalues -- 0.96017 0.97170 0.99104 1.07646 1.17202 Alpha virt. eigenvalues -- 1.18887 1.22803 1.23598 1.37993 1.39781 Alpha virt. eigenvalues -- 1.41877 1.54286 1.56238 1.56414 1.73330 Alpha virt. eigenvalues -- 1.74426 1.74749 1.79705 1.81794 1.90139 Alpha virt. eigenvalues -- 1.99377 2.02579 2.04813 2.07449 2.08779 Alpha virt. eigenvalues -- 2.10248 2.24515 2.27082 2.27311 2.27782 Alpha virt. eigenvalues -- 2.30180 2.31026 2.33059 2.50882 2.54231 Alpha virt. eigenvalues -- 2.60286 2.60529 2.77894 2.81340 2.86774 Alpha virt. eigenvalues -- 2.89730 4.17385 4.27031 4.28238 4.41850 Alpha virt. eigenvalues -- 4.42276 4.51026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088324 0.362205 0.377034 0.566649 -0.046256 -0.054922 2 H 0.362205 0.574607 -0.042434 -0.028271 0.005825 -0.007562 3 H 0.377034 -0.042434 0.571805 -0.033447 -0.009268 0.006000 4 C 0.566649 -0.028271 -0.033447 4.786510 0.566647 0.379942 5 C -0.046256 0.005825 -0.009268 0.566647 5.088326 -0.054921 6 H -0.054922 -0.007562 0.006000 0.379942 -0.054921 0.617891 7 H 0.005825 -0.000231 -0.000096 -0.028272 0.362206 -0.007562 8 H -0.009268 -0.000096 0.005318 -0.033444 0.377033 0.005999 9 C 0.137420 -0.008710 -0.020667 -0.038336 -0.023384 -0.001129 10 H -0.008708 -0.000772 -0.002033 0.001940 0.000595 -0.000045 11 H -0.020668 -0.002033 0.002266 -0.006986 -0.000204 0.001558 12 C -0.038339 0.001940 -0.006987 -0.052504 -0.038337 -0.000377 13 C -0.023387 0.000595 -0.000204 -0.038338 0.137424 -0.001127 14 H -0.001129 -0.000045 0.001558 -0.000377 -0.001127 0.000027 15 H 0.000595 -0.000002 -0.000045 0.001940 -0.008710 -0.000045 16 H -0.000204 -0.000045 0.000080 -0.006986 -0.020667 0.001557 7 8 9 10 11 12 1 C 0.005825 -0.009268 0.137420 -0.008708 -0.020668 -0.038339 2 H -0.000231 -0.000096 -0.008710 -0.000772 -0.002033 0.001940 3 H -0.000096 0.005318 -0.020667 -0.002033 0.002266 -0.006987 4 C -0.028272 -0.033444 -0.038336 0.001940 -0.006986 -0.052504 5 C 0.362206 0.377033 -0.023384 0.000595 -0.000204 -0.038337 6 H -0.007562 0.005999 -0.001129 -0.000045 0.001558 -0.000377 7 H 0.574611 -0.042436 0.000595 -0.000002 -0.000045 0.001940 8 H -0.042436 0.571807 -0.000204 -0.000045 0.000080 -0.006986 9 C 0.000595 -0.000204 5.088327 0.362205 0.377032 0.566646 10 H -0.000002 -0.000045 0.362205 0.574608 -0.042436 -0.028270 11 H -0.000045 0.000080 0.377032 -0.042436 0.571809 -0.033446 12 C 0.001940 -0.006986 0.566646 -0.028270 -0.033446 4.786512 13 C -0.008708 -0.020669 -0.046257 0.005825 -0.009268 0.566650 14 H -0.000045 0.001557 -0.054922 -0.007562 0.005999 0.379942 15 H -0.000771 -0.002034 0.005825 -0.000231 -0.000096 -0.028273 16 H -0.002034 0.002266 -0.009268 -0.000096 0.005318 -0.033445 13 14 15 16 1 C -0.023387 -0.001129 0.000595 -0.000204 2 H 0.000595 -0.000045 -0.000002 -0.000045 3 H -0.000204 0.001558 -0.000045 0.000080 4 C -0.038338 -0.000377 0.001940 -0.006986 5 C 0.137424 -0.001127 -0.008710 -0.020667 6 H -0.001127 0.000027 -0.000045 0.001557 7 H -0.008708 -0.000045 -0.000771 -0.002034 8 H -0.020669 0.001557 -0.002034 0.002266 9 C -0.046257 -0.054922 0.005825 -0.009268 10 H 0.005825 -0.007562 -0.000231 -0.000096 11 H -0.009268 0.005999 -0.000096 0.005318 12 C 0.566650 0.379942 -0.028273 -0.033445 13 C 5.088322 -0.054922 0.362207 0.377034 14 H -0.054922 0.617892 -0.007563 0.006000 15 H 0.362207 -0.007563 0.574608 -0.042433 16 H 0.377034 0.006000 -0.042433 0.571800 Mulliken atomic charges: 1 1 C -0.335170 2 H 0.145029 3 H 0.151122 4 C -0.036667 5 C -0.335180 6 H 0.114717 7 H 0.145025 8 H 0.151123 9 C -0.335173 10 H 0.145027 11 H 0.151120 12 C -0.036667 13 C -0.335176 14 H 0.114717 15 H 0.145027 16 H 0.151124 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039019 4 C 0.078051 5 C -0.039032 9 C -0.039025 12 C 0.078050 13 C -0.039024 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 567.5405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2074 YY= -35.4622 ZZ= -36.1388 XY= -0.0014 XZ= 1.7072 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2712 YY= 2.4739 ZZ= 1.7973 XY= -0.0014 XZ= 1.7072 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0007 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0004 XXZ= -0.0001 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6727 YYYY= -312.4570 ZZZZ= -90.7416 XXXY= -0.0096 XXXZ= 10.3483 YYYX= -0.0034 YYYZ= 0.0031 ZZZX= 1.5232 ZZZY= 0.0005 XXYY= -110.9147 XXZZ= -72.9736 YYZZ= -69.1470 XXYZ= 0.0008 YYXZ= 3.5306 ZZXY= -0.0001 N-N= 2.317680520446D+02 E-N=-1.005930953658D+03 KE= 2.325128718804D+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 0.005825937 -0.002113012 -0.004144872 2 1 -0.003723857 -0.008030265 -0.002749711 3 1 0.000661030 -0.001045256 0.009268217 4 6 -0.008910190 -0.000006839 0.004069597 5 6 0.005821024 0.002115992 -0.004136945 6 1 -0.002642373 0.000001804 -0.009796857 7 1 -0.003720771 0.008029773 -0.002753216 8 1 0.000657832 0.001042177 0.009264754 9 6 -0.005821128 -0.002118007 0.004139132 10 1 0.003721434 -0.008029126 0.002753116 11 1 -0.000660048 -0.001041853 -0.009264023 12 6 0.008910473 0.000007697 -0.004068875 13 6 -0.005826478 0.002110961 0.004142999 14 1 0.002642740 -0.000000997 0.009796652 15 1 0.003723577 0.008030911 0.002749400 16 1 -0.000659203 0.001046039 -0.009269367 ------------------------------------------------------------------- Cartesian Forces: Max 0.009796857 RMS 0.005230453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012631648 RMS 0.003463276 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02271 0.02281 0.03140 0.03265 0.03725 Eigenvalues --- 0.04391 0.05187 0.05334 0.05426 0.05454 Eigenvalues --- 0.05674 0.06341 0.06662 0.07660 0.08268 Eigenvalues --- 0.10176 0.11203 0.11237 0.12459 0.14148 Eigenvalues --- 0.14480 0.14579 0.14715 0.15128 0.15290 Eigenvalues --- 0.15386 0.15470 0.18100 0.28679 0.28692 Eigenvalues --- 0.31003 0.31145 0.31436 0.32031 0.32551 Eigenvalues --- 0.33492 0.36497 0.36497 0.41448 0.44786 Eigenvalues --- 0.47437 0.47437 RFO step: Lambda=-3.97188554D-03 EMin= 2.27098497D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01395258 RMS(Int)= 0.00006780 Iteration 2 RMS(Cart)= 0.00002811 RMS(Int)= 0.00002259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00668 0.00000 0.02269 0.02269 2.05601 R2 2.02998 0.00793 0.00000 0.02456 0.02457 2.05455 R3 2.62544 0.01263 0.00000 0.02640 0.02640 2.65184 R4 3.81708 -0.00206 0.00000 0.00836 0.00834 3.82542 R5 4.64301 0.00271 0.00000 0.03208 0.03210 4.67511 R6 4.51926 0.00099 0.00000 0.01605 0.01604 4.53529 R7 4.64286 0.00271 0.00000 0.03213 0.03214 4.67500 R8 4.51925 0.00099 0.00000 0.01606 0.01605 4.53529 R9 2.62544 0.01263 0.00000 0.02640 0.02640 2.65184 R10 2.03311 0.01010 0.00000 0.02737 0.02737 2.06048 R11 2.03332 0.00668 0.00000 0.02269 0.02270 2.05602 R12 2.02999 0.00792 0.00000 0.02455 0.02456 2.05456 R13 3.81708 -0.00206 0.00000 0.00836 0.00834 3.82542 R14 4.64286 0.00271 0.00000 0.03213 0.03214 4.67500 R15 4.51918 0.00099 0.00000 0.01607 0.01606 4.53524 R16 4.64304 0.00271 0.00000 0.03208 0.03209 4.67514 R17 4.51915 0.00099 0.00000 0.01607 0.01605 4.53520 R18 2.03332 0.00668 0.00000 0.02269 0.02270 2.05602 R19 2.02999 0.00792 0.00000 0.02455 0.02456 2.05456 R20 2.62543 0.01263 0.00000 0.02641 0.02641 2.65184 R21 2.62544 0.01263 0.00000 0.02640 0.02640 2.65184 R22 2.03311 0.01010 0.00000 0.02737 0.02737 2.06048 R23 2.03332 0.00668 0.00000 0.02269 0.02269 2.05601 R24 2.02998 0.00793 0.00000 0.02456 0.02457 2.05455 A1 1.98649 -0.00099 0.00000 -0.00728 -0.00728 1.97921 A2 2.07691 0.00102 0.00000 0.00390 0.00385 2.08076 A3 1.52013 -0.00123 0.00000 0.00185 0.00180 1.52194 A4 1.49303 -0.00021 0.00000 0.00508 0.00506 1.49808 A5 2.07477 -0.00018 0.00000 -0.00262 -0.00262 2.07215 A6 1.43530 -0.00101 0.00000 -0.00215 -0.00212 1.43318 A7 2.14074 0.00101 0.00000 0.00133 0.00132 2.14206 A8 1.77794 0.00062 0.00000 0.00603 0.00600 1.78394 A9 2.22258 0.00190 0.00000 0.00747 0.00742 2.23001 A10 1.57987 -0.00022 0.00000 0.00574 0.00573 1.58560 A11 0.76089 0.00229 0.00000 0.00309 0.00305 0.76394 A12 2.10326 -0.00008 0.00000 0.00244 0.00239 2.10566 A13 2.06244 -0.00004 0.00000 -0.00363 -0.00366 2.05878 A14 2.06248 -0.00005 0.00000 -0.00367 -0.00370 2.05879 A15 2.07687 0.00102 0.00000 0.00391 0.00386 2.08073 A16 2.07480 -0.00019 0.00000 -0.00263 -0.00263 2.07216 A17 1.77798 0.00062 0.00000 0.00602 0.00600 1.78398 A18 2.22264 0.00190 0.00000 0.00746 0.00741 2.23006 A19 1.57999 -0.00022 0.00000 0.00573 0.00573 1.58572 A20 1.98645 -0.00098 0.00000 -0.00727 -0.00727 1.97919 A21 1.52031 -0.00123 0.00000 0.00181 0.00177 1.52208 A22 1.49305 -0.00022 0.00000 0.00505 0.00503 1.49808 A23 1.43514 -0.00100 0.00000 -0.00213 -0.00210 1.43304 A24 2.14067 0.00101 0.00000 0.00133 0.00133 2.14200 A25 0.76092 0.00229 0.00000 0.00309 0.00304 0.76396 A26 1.77792 0.00062 0.00000 0.00603 0.00601 1.78393 A27 0.76092 0.00229 0.00000 0.00309 0.00304 0.76396 A28 1.52021 -0.00123 0.00000 0.00182 0.00178 1.52199 A29 1.43528 -0.00100 0.00000 -0.00215 -0.00211 1.43316 A30 2.22259 0.00190 0.00000 0.00747 0.00742 2.23001 A31 1.49312 -0.00022 0.00000 0.00505 0.00502 1.49815 A32 2.14074 0.00101 0.00000 0.00133 0.00132 2.14206 A33 1.57985 -0.00022 0.00000 0.00574 0.00574 1.58559 A34 1.98645 -0.00098 0.00000 -0.00727 -0.00727 1.97919 A35 2.07689 0.00102 0.00000 0.00391 0.00386 2.08076 A36 2.07479 -0.00019 0.00000 -0.00263 -0.00264 2.07215 A37 2.10326 -0.00008 0.00000 0.00244 0.00239 2.10565 A38 2.06246 -0.00005 0.00000 -0.00365 -0.00368 2.05878 A39 2.06245 -0.00005 0.00000 -0.00364 -0.00367 2.05878 A40 1.77798 0.00062 0.00000 0.00602 0.00600 1.78398 A41 0.76090 0.00229 0.00000 0.00309 0.00305 0.76395 A42 2.22262 0.00190 0.00000 0.00747 0.00742 2.23004 A43 1.52022 -0.00123 0.00000 0.00184 0.00179 1.52202 A44 1.43518 -0.00100 0.00000 -0.00214 -0.00211 1.43308 A45 1.58000 -0.00022 0.00000 0.00572 0.00572 1.58572 A46 1.49294 -0.00021 0.00000 0.00509 0.00506 1.49800 A47 2.14070 0.00101 0.00000 0.00133 0.00133 2.14203 A48 2.07689 0.00102 0.00000 0.00389 0.00385 2.08074 A49 2.07477 -0.00018 0.00000 -0.00262 -0.00262 2.07216 A50 1.98650 -0.00099 0.00000 -0.00728 -0.00728 1.97922 D1 -3.10249 -0.00012 0.00000 -0.00095 -0.00095 -3.10344 D2 -0.31738 -0.00066 0.00000 -0.01689 -0.01689 -0.33428 D3 0.62551 0.00048 0.00000 0.01243 0.01243 0.63794 D4 -2.87257 -0.00007 0.00000 -0.00351 -0.00351 -2.87608 D5 -1.19421 0.00119 0.00000 0.01297 0.01298 -1.18123 D6 1.59090 0.00064 0.00000 -0.00297 -0.00296 1.58794 D7 -1.17402 0.00070 0.00000 0.01241 0.01242 -1.16160 D8 1.61109 0.00016 0.00000 -0.00353 -0.00353 1.60756 D9 -1.61559 -0.00052 0.00000 0.00790 0.00791 -1.60769 D10 1.16952 -0.00107 0.00000 -0.00804 -0.00803 1.16148 D11 0.95921 -0.00042 0.00000 -0.00757 -0.00760 0.95161 D12 3.10253 0.00012 0.00000 0.00093 0.00093 3.10347 D13 -0.62558 -0.00048 0.00000 -0.01242 -0.01241 -0.63799 D14 1.19411 -0.00119 0.00000 -0.01295 -0.01297 1.18114 D15 1.17379 -0.00070 0.00000 -0.01239 -0.01239 1.16140 D16 1.61554 0.00053 0.00000 -0.00789 -0.00789 1.60764 D17 0.31744 0.00066 0.00000 0.01686 0.01686 0.33430 D18 2.87251 0.00007 0.00000 0.00351 0.00352 2.87603 D19 -1.59099 -0.00065 0.00000 0.00298 0.00297 -1.58802 D20 -1.61131 -0.00016 0.00000 0.00354 0.00354 -1.60777 D21 -1.16956 0.00107 0.00000 0.00804 0.00804 -1.16152 D22 -0.95899 0.00042 0.00000 0.00754 0.00757 -0.95142 D23 -1.19422 0.00119 0.00000 0.01296 0.01298 -1.18124 D24 1.59087 0.00065 0.00000 -0.00296 -0.00295 1.58792 D25 -1.17402 0.00070 0.00000 0.01241 0.01242 -1.16160 D26 1.61107 0.00016 0.00000 -0.00352 -0.00351 1.60755 D27 -1.61559 -0.00053 0.00000 0.00789 0.00790 -1.60769 D28 1.16949 -0.00107 0.00000 -0.00803 -0.00803 1.16146 D29 -3.10259 -0.00012 0.00000 -0.00093 -0.00093 -3.10352 D30 -0.31750 -0.00066 0.00000 -0.01685 -0.01686 -0.33436 D31 0.62550 0.00048 0.00000 0.01242 0.01242 0.63792 D32 -2.87260 -0.00007 0.00000 -0.00350 -0.00351 -2.87611 D33 1.19413 -0.00119 0.00000 -0.01295 -0.01297 1.18115 D34 1.17381 -0.00070 0.00000 -0.01239 -0.01239 1.16142 D35 1.61556 0.00053 0.00000 -0.00789 -0.00790 1.60766 D36 3.10243 0.00012 0.00000 0.00096 0.00096 3.10339 D37 -0.62558 -0.00048 0.00000 -0.01242 -0.01242 -0.63800 D38 -1.59096 -0.00064 0.00000 0.00298 0.00296 -1.58800 D39 -1.61128 -0.00016 0.00000 0.00354 0.00354 -1.60773 D40 -1.16953 0.00107 0.00000 0.00803 0.00803 -1.16149 D41 0.31734 0.00066 0.00000 0.01689 0.01689 0.33423 D42 2.87251 0.00007 0.00000 0.00350 0.00351 2.87603 Item Value Threshold Converged? Maximum Force 0.012632 0.000450 NO RMS Force 0.003463 0.000300 NO Maximum Displacement 0.046761 0.001800 NO RMS Displacement 0.013946 0.001200 NO Predicted change in Energy=-2.023486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979408 -1.219391 0.254544 2 1 0 -1.311243 -2.150712 -0.199614 3 1 0 -0.822992 -1.294086 1.327861 4 6 0 -1.424924 -0.000283 -0.278866 5 6 0 -0.979886 1.219049 0.254433 6 1 0 -1.817616 -0.000412 -1.296056 7 1 0 -1.312119 2.150186 -0.199819 8 1 0 -0.823545 1.293935 1.327748 9 6 0 0.979864 -1.219036 -0.254528 10 1 0 1.312100 -2.150227 0.199609 11 1 0 0.823475 -1.293805 -1.327845 12 6 0 1.424920 0.000246 0.278869 13 6 0 0.979434 1.219403 -0.254453 14 1 0 1.817589 0.000283 1.296069 15 1 0 1.311251 2.150671 0.199829 16 1 0 0.823089 1.294211 -1.327772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087995 0.000000 3 H 1.087223 1.818070 0.000000 4 C 1.403294 2.154890 2.148911 0.000000 5 C 2.438439 3.416320 2.737281 1.403295 0.000000 6 H 2.143097 2.466251 3.089953 1.090359 2.143103 7 H 3.416312 4.300898 3.799481 2.154875 1.087998 8 H 2.737310 3.799511 2.588021 2.148922 1.087224 9 C 2.024327 2.473905 2.399975 2.696100 3.169213 10 H 2.473960 2.653545 2.562137 3.513189 4.075319 11 H 2.399975 2.562072 3.124681 2.798009 3.474212 12 C 2.696089 3.513140 2.797997 2.903907 2.696140 13 C 3.169204 4.075277 3.474203 2.696139 2.024327 14 H 3.224216 4.080862 2.940931 3.604762 3.224323 15 H 4.075221 5.053605 4.206399 3.513175 2.473905 16 H 3.474322 4.206615 4.057247 2.798121 2.399946 6 7 8 9 10 6 H 0.000000 7 H 2.466238 0.000000 8 H 3.089961 1.818057 0.000000 9 C 3.224239 4.075270 3.474321 0.000000 10 H 4.080912 5.053674 4.206653 1.087998 0.000000 11 H 2.940959 4.206457 4.057247 1.087225 1.818057 12 C 3.604779 3.513227 2.798102 1.403294 2.154888 13 C 3.224340 2.473975 2.399927 2.438439 3.416321 14 H 4.464731 4.081033 2.941110 2.143099 2.466260 15 H 4.081009 2.653637 2.561943 3.416311 4.300898 16 H 2.941152 2.562047 3.124611 2.737305 3.799497 11 12 13 14 15 11 H 0.000000 12 C 2.148915 0.000000 13 C 2.737281 1.403294 0.000000 14 H 3.089960 1.090360 2.143099 0.000000 15 H 3.799491 2.154877 1.087996 2.466229 0.000000 16 H 2.588017 2.148916 1.087222 3.089954 1.818073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978589 -1.219349 0.257866 2 1 0 -1.312005 -2.150655 -0.195166 3 1 0 -0.818533 -1.294054 1.330645 4 6 0 -1.425862 -0.000221 -0.274025 5 6 0 -0.978964 1.219090 0.257763 6 1 0 -1.822007 -0.000330 -1.289876 7 1 0 -1.312698 2.150243 -0.195356 8 1 0 -0.818976 1.293967 1.330541 9 6 0 0.978942 -1.219076 -0.257858 10 1 0 1.312678 -2.150283 0.195146 11 1 0 0.818905 -1.293836 -1.330638 12 6 0 1.425859 0.000185 0.274028 13 6 0 0.978616 1.219362 -0.257775 14 1 0 1.821980 0.000203 1.289888 15 1 0 1.312014 2.150615 0.195381 16 1 0 0.818631 1.294180 -1.330556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4977506 3.9871416 2.4311248 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 229.7254508657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556531452 A.U. after 10 cycles Convg = 0.6091D-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 0.003104357 0.001395547 -0.001868783 2 1 -0.001219652 -0.000244183 0.000044718 3 1 -0.000962804 -0.000036344 0.000295336 4 6 -0.004332874 -0.000001958 0.002678737 5 6 0.003100961 -0.001393687 -0.001863997 6 1 0.000779514 0.000000693 -0.000207466 7 1 -0.001214856 0.000243334 0.000043484 8 1 -0.000964252 0.000033339 0.000295763 9 6 -0.003101524 0.001393652 0.001866507 10 1 0.001215660 -0.000242760 -0.000042395 11 1 0.000962882 -0.000034195 -0.000295039 12 6 0.004332863 0.000002037 -0.002678617 13 6 -0.003104125 -0.001395678 0.001866782 14 1 -0.000779064 -0.000000423 0.000207234 15 1 0.001219267 0.000244869 -0.000046192 16 1 0.000963647 0.000035756 -0.000296073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004332874 RMS 0.001605087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000873970 RMS 0.000372138 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-03 DEPred=-2.02D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D-01 4.1243D-01 Trust test= 1.01D+00 RLast= 1.37D-01 DXMaxT set to 4.12D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02265 0.02274 0.03142 0.03251 0.03527 Eigenvalues --- 0.04347 0.05145 0.05283 0.05314 0.05399 Eigenvalues --- 0.05654 0.06324 0.06629 0.07673 0.08169 Eigenvalues --- 0.10157 0.11094 0.11131 0.12508 0.14102 Eigenvalues --- 0.14372 0.14508 0.14693 0.15089 0.15264 Eigenvalues --- 0.15378 0.15559 0.18070 0.28702 0.28713 Eigenvalues --- 0.31022 0.31129 0.31288 0.32046 0.32558 Eigenvalues --- 0.33533 0.36497 0.36773 0.41560 0.44838 Eigenvalues --- 0.47437 0.50823 RFO step: Lambda=-2.39886394D-04 EMin= 2.26467536D-02 Quartic linear search produced a step of 0.04531. Iteration 1 RMS(Cart)= 0.00347955 RMS(Int)= 0.00002632 Iteration 2 RMS(Cart)= 0.00001688 RMS(Int)= 0.00001975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05601 0.00029 0.00103 0.00167 0.00270 2.05871 R2 2.05455 0.00014 0.00111 0.00072 0.00184 2.05639 R3 2.65184 -0.00087 0.00120 -0.00166 -0.00046 2.65138 R4 3.82542 -0.00035 0.00038 -0.00009 0.00029 3.82571 R5 4.67511 0.00044 0.00145 0.00857 0.01003 4.68514 R6 4.53529 0.00013 0.00073 0.00752 0.00824 4.54354 R7 4.67500 0.00044 0.00146 0.00861 0.01007 4.68507 R8 4.53529 0.00013 0.00073 0.00752 0.00824 4.54354 R9 2.65184 -0.00087 0.00120 -0.00166 -0.00046 2.65138 R10 2.06048 -0.00008 0.00124 0.00005 0.00129 2.06177 R11 2.05602 0.00029 0.00103 0.00167 0.00270 2.05872 R12 2.05456 0.00014 0.00111 0.00072 0.00183 2.05639 R13 3.82542 -0.00035 0.00038 -0.00008 0.00029 3.82571 R14 4.67500 0.00044 0.00146 0.00861 0.01007 4.68507 R15 4.53524 0.00013 0.00073 0.00753 0.00826 4.54350 R16 4.67514 0.00044 0.00145 0.00857 0.01002 4.68516 R17 4.53520 0.00013 0.00073 0.00753 0.00826 4.54346 R18 2.05602 0.00029 0.00103 0.00167 0.00270 2.05871 R19 2.05456 0.00014 0.00111 0.00072 0.00183 2.05639 R20 2.65184 -0.00087 0.00120 -0.00165 -0.00046 2.65138 R21 2.65184 -0.00087 0.00120 -0.00166 -0.00046 2.65138 R22 2.06048 -0.00008 0.00124 0.00005 0.00129 2.06177 R23 2.05601 0.00029 0.00103 0.00167 0.00270 2.05871 R24 2.05455 0.00014 0.00111 0.00072 0.00184 2.05639 A1 1.97921 -0.00001 -0.00033 -0.00231 -0.00268 1.97653 A2 2.08076 -0.00041 0.00017 -0.00380 -0.00367 2.07710 A3 1.52194 0.00036 0.00008 0.00540 0.00548 1.52742 A4 1.49808 0.00035 0.00023 0.00413 0.00437 1.50245 A5 2.07215 -0.00010 -0.00012 -0.00222 -0.00238 2.06977 A6 1.43318 0.00023 -0.00010 0.00372 0.00363 1.43681 A7 2.14206 0.00024 0.00006 0.00313 0.00319 2.14525 A8 1.78394 0.00034 0.00027 0.00573 0.00601 1.78995 A9 2.23001 0.00034 0.00034 0.00478 0.00512 2.23513 A10 1.58560 0.00021 0.00026 0.00628 0.00656 1.59217 A11 0.76394 0.00003 0.00014 -0.00155 -0.00143 0.76252 A12 2.10566 -0.00053 0.00011 -0.00328 -0.00323 2.10243 A13 2.05878 0.00016 -0.00017 -0.00114 -0.00136 2.05742 A14 2.05879 0.00016 -0.00017 -0.00115 -0.00136 2.05742 A15 2.08073 -0.00041 0.00017 -0.00379 -0.00366 2.07707 A16 2.07216 -0.00010 -0.00012 -0.00222 -0.00238 2.06978 A17 1.78398 0.00034 0.00027 0.00572 0.00601 1.78999 A18 2.23006 0.00034 0.00034 0.00477 0.00511 2.23517 A19 1.58572 0.00021 0.00026 0.00627 0.00655 1.59227 A20 1.97919 -0.00001 -0.00033 -0.00230 -0.00267 1.97652 A21 1.52208 0.00036 0.00008 0.00537 0.00545 1.52753 A22 1.49808 0.00035 0.00023 0.00411 0.00435 1.50243 A23 1.43304 0.00023 -0.00010 0.00374 0.00365 1.43669 A24 2.14200 0.00024 0.00006 0.00314 0.00320 2.14520 A25 0.76396 0.00003 0.00014 -0.00156 -0.00143 0.76253 A26 1.78393 0.00034 0.00027 0.00573 0.00602 1.78995 A27 0.76396 0.00003 0.00014 -0.00156 -0.00143 0.76253 A28 1.52199 0.00036 0.00008 0.00538 0.00546 1.52745 A29 1.43316 0.00023 -0.00010 0.00372 0.00364 1.43680 A30 2.23001 0.00034 0.00034 0.00478 0.00512 2.23513 A31 1.49815 0.00035 0.00023 0.00411 0.00434 1.50249 A32 2.14206 0.00024 0.00006 0.00313 0.00319 2.14525 A33 1.58559 0.00021 0.00026 0.00629 0.00657 1.59216 A34 1.97919 -0.00001 -0.00033 -0.00230 -0.00267 1.97652 A35 2.08076 -0.00041 0.00017 -0.00380 -0.00366 2.07709 A36 2.07215 -0.00010 -0.00012 -0.00222 -0.00238 2.06977 A37 2.10565 -0.00053 0.00011 -0.00328 -0.00323 2.10242 A38 2.05878 0.00016 -0.00017 -0.00115 -0.00136 2.05742 A39 2.05878 0.00016 -0.00017 -0.00115 -0.00136 2.05742 A40 1.78398 0.00034 0.00027 0.00572 0.00601 1.78998 A41 0.76395 0.00003 0.00014 -0.00155 -0.00143 0.76252 A42 2.23004 0.00034 0.00034 0.00478 0.00512 2.23516 A43 1.52202 0.00036 0.00008 0.00539 0.00547 1.52749 A44 1.43308 0.00023 -0.00010 0.00373 0.00364 1.43672 A45 1.58572 0.00021 0.00026 0.00627 0.00655 1.59226 A46 1.49800 0.00035 0.00023 0.00414 0.00437 1.50237 A47 2.14203 0.00024 0.00006 0.00314 0.00319 2.14522 A48 2.08074 -0.00041 0.00017 -0.00380 -0.00366 2.07708 A49 2.07216 -0.00010 -0.00012 -0.00222 -0.00238 2.06978 A50 1.97922 -0.00001 -0.00033 -0.00231 -0.00268 1.97654 D1 -3.10344 -0.00006 -0.00004 0.00189 0.00186 -3.10159 D2 -0.33428 -0.00063 -0.00077 -0.01496 -0.01570 -0.34998 D3 0.63794 0.00086 0.00056 0.01757 0.01811 0.65605 D4 -2.87608 0.00029 -0.00016 0.00072 0.00055 -2.87553 D5 -1.18123 0.00043 0.00059 0.00981 0.01040 -1.17083 D6 1.58794 -0.00014 -0.00013 -0.00703 -0.00716 1.58077 D7 -1.16160 0.00037 0.00056 0.01061 0.01116 -1.15044 D8 1.60756 -0.00020 -0.00016 -0.00624 -0.00640 1.60117 D9 -1.60769 0.00047 0.00036 0.01025 0.01059 -1.59710 D10 1.16148 -0.00010 -0.00036 -0.00660 -0.00697 1.15451 D11 0.95161 0.00030 -0.00034 -0.00120 -0.00156 0.95005 D12 3.10347 0.00006 0.00004 -0.00191 -0.00188 3.10159 D13 -0.63799 -0.00086 -0.00056 -0.01756 -0.01810 -0.65610 D14 1.18114 -0.00043 -0.00059 -0.00980 -0.01038 1.17076 D15 1.16140 -0.00037 -0.00056 -0.01058 -0.01114 1.15026 D16 1.60764 -0.00047 -0.00036 -0.01024 -0.01058 1.59706 D17 0.33430 0.00063 0.00076 0.01493 0.01568 0.34998 D18 2.87603 -0.00029 0.00016 -0.00071 -0.00055 2.87548 D19 -1.58802 0.00014 0.00013 0.00704 0.00717 -1.58085 D20 -1.60777 0.00020 0.00016 0.00627 0.00642 -1.60135 D21 -1.16152 0.00010 0.00036 0.00661 0.00698 -1.15455 D22 -0.95142 -0.00030 0.00034 0.00117 0.00153 -0.94989 D23 -1.18124 0.00043 0.00059 0.00981 0.01040 -1.17084 D24 1.58792 -0.00014 -0.00013 -0.00703 -0.00716 1.58076 D25 -1.16160 0.00037 0.00056 0.01060 0.01116 -1.15044 D26 1.60755 -0.00020 -0.00016 -0.00624 -0.00639 1.60116 D27 -1.60769 0.00047 0.00036 0.01025 0.01059 -1.59710 D28 1.16146 -0.00010 -0.00036 -0.00660 -0.00697 1.15450 D29 -3.10352 -0.00006 -0.00004 0.00191 0.00188 -3.10164 D30 -0.33436 -0.00063 -0.00076 -0.01493 -0.01567 -0.35004 D31 0.63792 0.00086 0.00056 0.01757 0.01811 0.65604 D32 -2.87611 0.00029 -0.00016 0.00073 0.00056 -2.87555 D33 1.18115 -0.00043 -0.00059 -0.00980 -0.01039 1.17077 D34 1.16142 -0.00037 -0.00056 -0.01058 -0.01114 1.15028 D35 1.60766 -0.00047 -0.00036 -0.01024 -0.01059 1.59708 D36 3.10339 0.00006 0.00004 -0.00188 -0.00185 3.10153 D37 -0.63800 -0.00086 -0.00056 -0.01756 -0.01811 -0.65611 D38 -1.58800 0.00014 0.00013 0.00704 0.00717 -1.58083 D39 -1.60773 0.00020 0.00016 0.00626 0.00641 -1.60132 D40 -1.16149 0.00010 0.00036 0.00660 0.00697 -1.15452 D41 0.33423 0.00063 0.00077 0.01496 0.01570 0.34994 D42 2.87603 -0.00029 0.00016 -0.00072 -0.00055 2.87548 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.013882 0.001800 NO RMS Displacement 0.003485 0.001200 NO Predicted change in Energy=-1.218184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979646 -1.218060 0.253925 2 1 0 -1.316758 -2.149411 -0.199711 3 1 0 -0.828183 -1.294046 1.328844 4 6 0 -1.432269 -0.000286 -0.275895 5 6 0 -0.980124 1.217709 0.253828 6 1 0 -1.820754 -0.000402 -1.295429 7 1 0 -1.317615 2.148881 -0.199898 8 1 0 -0.828729 1.293868 1.328746 9 6 0 0.980103 -1.217699 -0.253909 10 1 0 1.317599 -2.148918 0.199714 11 1 0 0.828666 -1.293752 -1.328829 12 6 0 1.432266 0.000253 0.275898 13 6 0 0.979669 1.218069 -0.253846 14 1 0 1.820732 0.000295 1.295439 15 1 0 1.316765 2.149373 0.199900 16 1 0 0.828267 1.294157 -1.328767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089423 0.000000 3 H 1.088195 1.818471 0.000000 4 C 1.403050 2.153575 2.148005 0.000000 5 C 2.435769 3.414164 2.736359 1.403052 0.000000 6 H 2.142580 2.464314 3.089583 1.091041 2.142581 7 H 3.414157 4.298291 3.798729 2.153564 1.089425 8 H 2.736384 3.798753 2.587914 2.148015 1.088195 9 C 2.024479 2.479233 2.404337 2.702244 3.167255 10 H 2.479268 2.664465 2.571015 3.522016 4.076351 11 H 2.404336 2.570974 3.131833 2.809547 3.476200 12 C 2.702238 3.521987 2.809543 2.917197 2.702279 13 C 3.167250 4.076325 3.476199 2.702280 2.024480 14 H 3.226649 4.086631 2.948421 3.612632 3.226739 15 H 4.076276 5.057140 4.210991 3.522016 2.479234 16 H 3.476305 4.211183 4.062698 2.809652 2.404315 6 7 8 9 10 6 H 0.000000 7 H 2.464296 0.000000 8 H 3.089586 1.818463 0.000000 9 C 3.226666 4.076308 3.476297 0.000000 10 H 4.086665 5.057185 4.211201 1.089425 0.000000 11 H 2.948440 4.211025 4.062689 1.088195 1.818463 12 C 3.612645 3.522049 2.809631 1.403052 2.153576 13 C 3.226753 2.479280 2.404297 2.435769 3.414165 14 H 4.469119 4.086769 2.948573 2.142580 2.464321 15 H 4.086754 2.664544 2.570860 3.414155 4.298291 16 H 2.948611 2.570935 3.131774 2.736383 3.798746 11 12 13 14 15 11 H 0.000000 12 C 2.148006 0.000000 13 C 2.736355 1.403050 0.000000 14 H 3.089586 1.091041 2.142580 0.000000 15 H 3.798732 2.153563 1.089424 2.464290 0.000000 16 H 2.587910 2.148011 1.088194 3.089583 1.818473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979103 -1.217941 0.256573 2 1 0 -1.317557 -2.149248 -0.196151 3 1 0 -0.824737 -1.293949 1.331078 4 6 0 -1.433011 -0.000109 -0.272014 5 6 0 -0.979283 1.217829 0.256487 6 1 0 -1.824256 -0.000174 -1.290492 7 1 0 -1.317889 2.149043 -0.196320 8 1 0 -0.824967 1.293965 1.330990 9 6 0 0.979264 -1.217817 -0.256569 10 1 0 1.317873 -2.149079 0.196135 11 1 0 0.824905 -1.293848 -1.331074 12 6 0 1.433008 0.000078 0.272017 13 6 0 0.979126 1.217952 -0.256495 14 1 0 1.824236 0.000068 1.290502 15 1 0 1.317564 2.149212 0.196339 16 1 0 0.824823 1.294062 -1.331001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5068687 3.9685142 2.4257148 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 229.5797381174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19751055. SCF Done: E(RB3LYP) = -234.556710084 A.U. after 8 cycles Convg = 0.7522D-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 0.002388674 -0.000322480 -0.001094678 2 1 -0.000543004 0.000349035 0.000344233 3 1 -0.000582336 0.000014335 -0.000293801 4 6 -0.002219042 0.000000072 0.001128959 5 6 0.002385583 0.000323058 -0.001091335 6 1 0.000597460 0.000000120 0.000258676 7 1 -0.000539693 -0.000349376 0.000343764 8 1 -0.000583592 -0.000016537 -0.000293362 9 6 -0.002386241 -0.000322778 0.001093241 10 1 0.000540349 0.000349892 -0.000342667 11 1 0.000582445 0.000015503 0.000293889 12 6 0.002219029 0.000000239 -0.001129015 13 6 -0.002388161 0.000322728 0.001093323 14 1 -0.000597123 -0.000000212 -0.000258821 15 1 0.000542694 -0.000348443 -0.000345663 16 1 0.000582957 -0.000015156 0.000293258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388674 RMS 0.000969042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000474942 RMS 0.000215762 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.79D-04 DEPred=-1.22D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 7.64D-02 DXNew= 6.9362D-01 2.2912D-01 Trust test= 1.47D+00 RLast= 7.64D-02 DXMaxT set to 4.12D-01 ITU= 1 1 0 Eigenvalues --- 0.01632 0.02278 0.02702 0.03143 0.03253 Eigenvalues --- 0.04243 0.05126 0.05176 0.05325 0.05396 Eigenvalues --- 0.05675 0.06341 0.06632 0.07461 0.07714 Eigenvalues --- 0.10114 0.11039 0.11075 0.12982 0.14065 Eigenvalues --- 0.14231 0.14427 0.15048 0.15072 0.15226 Eigenvalues --- 0.15366 0.15506 0.18079 0.28679 0.28690 Eigenvalues --- 0.30996 0.31121 0.32041 0.32456 0.32538 Eigenvalues --- 0.34342 0.36497 0.38293 0.41646 0.44838 Eigenvalues --- 0.47437 0.50896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.72180268D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83968 -0.83968 Iteration 1 RMS(Cart)= 0.00356586 RMS(Int)= 0.00005512 Iteration 2 RMS(Cart)= 0.00002878 RMS(Int)= 0.00004802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004802 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05871 -0.00019 0.00227 -0.00107 0.00121 2.05993 R2 2.05639 -0.00028 0.00154 -0.00113 0.00042 2.05681 R3 2.65138 -0.00003 -0.00039 0.00165 0.00127 2.65265 R4 3.82571 -0.00044 0.00024 -0.01123 -0.01099 3.81472 R5 4.68514 -0.00003 0.00842 -0.00420 0.00421 4.68935 R6 4.54354 -0.00009 0.00692 -0.00537 0.00155 4.54509 R7 4.68507 -0.00003 0.00846 -0.00418 0.00427 4.68934 R8 4.54354 -0.00009 0.00692 -0.00537 0.00155 4.54509 R9 2.65138 -0.00004 -0.00039 0.00165 0.00127 2.65265 R10 2.06177 -0.00045 0.00108 -0.00128 -0.00019 2.06158 R11 2.05872 -0.00019 0.00226 -0.00107 0.00121 2.05993 R12 2.05639 -0.00028 0.00154 -0.00113 0.00042 2.05681 R13 3.82571 -0.00044 0.00024 -0.01123 -0.01098 3.81473 R14 4.68507 -0.00003 0.00846 -0.00417 0.00427 4.68935 R15 4.54350 -0.00009 0.00693 -0.00536 0.00157 4.54507 R16 4.68516 -0.00003 0.00842 -0.00420 0.00421 4.68937 R17 4.54346 -0.00009 0.00693 -0.00535 0.00158 4.54504 R18 2.05871 -0.00019 0.00226 -0.00107 0.00121 2.05993 R19 2.05639 -0.00028 0.00154 -0.00113 0.00042 2.05681 R20 2.65138 -0.00004 -0.00039 0.00165 0.00127 2.65265 R21 2.65138 -0.00003 -0.00039 0.00165 0.00127 2.65265 R22 2.06177 -0.00045 0.00108 -0.00128 -0.00019 2.06158 R23 2.05871 -0.00019 0.00227 -0.00107 0.00121 2.05993 R24 2.05639 -0.00028 0.00154 -0.00113 0.00042 2.05681 A1 1.97653 -0.00007 -0.00225 -0.00259 -0.00497 1.97156 A2 2.07710 -0.00017 -0.00308 -0.00060 -0.00379 2.07331 A3 1.52742 0.00038 0.00460 0.00433 0.00894 1.53636 A4 1.50245 0.00027 0.00367 0.00275 0.00644 1.50889 A5 2.06977 -0.00012 -0.00200 -0.00166 -0.00376 2.06601 A6 1.43681 0.00024 0.00305 0.00211 0.00519 1.44200 A7 2.14525 0.00019 0.00268 0.00295 0.00562 2.15087 A8 1.78995 0.00007 0.00505 0.00122 0.00627 1.79622 A9 2.23513 0.00000 0.00430 0.00097 0.00525 2.24038 A10 1.59217 0.00013 0.00551 0.00257 0.00810 1.60027 A11 0.76252 -0.00010 -0.00120 -0.00029 -0.00152 0.76100 A12 2.10243 0.00004 -0.00271 0.00281 -0.00003 2.10239 A13 2.05742 -0.00007 -0.00114 -0.00251 -0.00375 2.05367 A14 2.05742 -0.00007 -0.00115 -0.00250 -0.00375 2.05367 A15 2.07707 -0.00017 -0.00307 -0.00060 -0.00378 2.07330 A16 2.06978 -0.00012 -0.00200 -0.00166 -0.00376 2.06602 A17 1.78999 0.00007 0.00504 0.00122 0.00626 1.79625 A18 2.23517 0.00000 0.00429 0.00096 0.00524 2.24041 A19 1.59227 0.00013 0.00550 0.00256 0.00808 1.60035 A20 1.97652 -0.00007 -0.00224 -0.00259 -0.00496 1.97156 A21 1.52753 0.00038 0.00458 0.00431 0.00889 1.53642 A22 1.50243 0.00027 0.00365 0.00274 0.00642 1.50885 A23 1.43669 0.00024 0.00307 0.00213 0.00523 1.44191 A24 2.14520 0.00019 0.00268 0.00296 0.00563 2.15083 A25 0.76253 -0.00010 -0.00120 -0.00030 -0.00153 0.76100 A26 1.78995 0.00007 0.00505 0.00122 0.00628 1.79622 A27 0.76253 -0.00010 -0.00120 -0.00030 -0.00153 0.76100 A28 1.52745 0.00038 0.00459 0.00432 0.00891 1.53637 A29 1.43680 0.00024 0.00305 0.00212 0.00520 1.44200 A30 2.23513 0.00000 0.00430 0.00096 0.00525 2.24038 A31 1.50249 0.00027 0.00365 0.00274 0.00641 1.50890 A32 2.14525 0.00019 0.00268 0.00295 0.00562 2.15087 A33 1.59216 0.00013 0.00551 0.00257 0.00810 1.60027 A34 1.97652 -0.00007 -0.00224 -0.00259 -0.00496 1.97156 A35 2.07709 -0.00017 -0.00307 -0.00060 -0.00378 2.07331 A36 2.06977 -0.00012 -0.00200 -0.00166 -0.00376 2.06601 A37 2.10242 0.00004 -0.00271 0.00281 -0.00003 2.10239 A38 2.05742 -0.00007 -0.00114 -0.00250 -0.00375 2.05367 A39 2.05742 -0.00007 -0.00114 -0.00251 -0.00375 2.05367 A40 1.78998 0.00007 0.00504 0.00121 0.00626 1.79625 A41 0.76252 -0.00010 -0.00120 -0.00029 -0.00152 0.76100 A42 2.23516 0.00000 0.00430 0.00096 0.00524 2.24040 A43 1.52749 0.00038 0.00459 0.00432 0.00892 1.53641 A44 1.43672 0.00024 0.00306 0.00213 0.00521 1.44193 A45 1.59226 0.00013 0.00550 0.00256 0.00807 1.60034 A46 1.50237 0.00027 0.00367 0.00276 0.00646 1.50883 A47 2.14522 0.00019 0.00268 0.00295 0.00562 2.15085 A48 2.07708 -0.00017 -0.00308 -0.00060 -0.00378 2.07329 A49 2.06978 -0.00012 -0.00200 -0.00166 -0.00376 2.06602 A50 1.97654 -0.00007 -0.00225 -0.00259 -0.00497 1.97156 D1 -3.10159 -0.00017 0.00156 -0.00166 -0.00006 -3.10164 D2 -0.34998 -0.00044 -0.01319 -0.00847 -0.02161 -0.37159 D3 0.65605 0.00047 0.01521 0.00763 0.02279 0.67884 D4 -2.87553 0.00021 0.00046 0.00081 0.00124 -2.87429 D5 -1.17083 0.00016 0.00873 0.00381 0.01253 -1.15830 D6 1.58077 -0.00011 -0.00602 -0.00301 -0.00902 1.57176 D7 -1.15044 0.00024 0.00937 0.00534 0.01472 -1.13572 D8 1.60117 -0.00003 -0.00537 -0.00147 -0.00684 1.59433 D9 -1.59710 0.00021 0.00889 0.00292 0.01180 -1.58530 D10 1.15451 -0.00006 -0.00585 -0.00389 -0.00975 1.14476 D11 0.95005 -0.00011 -0.00131 -0.00419 -0.00552 0.94454 D12 3.10159 0.00017 -0.00158 0.00164 0.00002 3.10161 D13 -0.65610 -0.00047 -0.01520 -0.00762 -0.02278 -0.67887 D14 1.17076 -0.00016 -0.00872 -0.00380 -0.01251 1.15824 D15 1.15026 -0.00023 -0.00935 -0.00532 -0.01467 1.13559 D16 1.59706 -0.00021 -0.00888 -0.00292 -0.01179 1.58527 D17 0.34998 0.00044 0.01317 0.00846 0.02158 0.37156 D18 2.87548 -0.00021 -0.00046 -0.00080 -0.00123 2.87425 D19 -1.58085 0.00011 0.00602 0.00302 0.00904 -1.57181 D20 -1.60135 0.00003 0.00539 0.00150 0.00688 -1.59447 D21 -1.15455 0.00006 0.00586 0.00390 0.00976 -1.14479 D22 -0.94989 0.00011 0.00129 0.00417 0.00547 -0.94441 D23 -1.17084 0.00016 0.00873 0.00381 0.01254 -1.15831 D24 1.58076 -0.00011 -0.00601 -0.00300 -0.00901 1.57175 D25 -1.15044 0.00023 0.00937 0.00534 0.01472 -1.13573 D26 1.60116 -0.00003 -0.00537 -0.00147 -0.00683 1.59433 D27 -1.59710 0.00021 0.00889 0.00292 0.01180 -1.58530 D28 1.15450 -0.00006 -0.00585 -0.00389 -0.00975 1.14475 D29 -3.10164 -0.00017 0.00158 -0.00164 -0.00002 -3.10166 D30 -0.35004 -0.00044 -0.01316 -0.00845 -0.02157 -0.37160 D31 0.65604 0.00047 0.01521 0.00763 0.02279 0.67883 D32 -2.87555 0.00021 0.00047 0.00082 0.00125 -2.87430 D33 1.17077 -0.00016 -0.00872 -0.00380 -0.01252 1.15825 D34 1.15028 -0.00023 -0.00936 -0.00532 -0.01468 1.13560 D35 1.59708 -0.00021 -0.00889 -0.00292 -0.01180 1.58528 D36 3.10153 0.00017 -0.00156 0.00166 0.00006 3.10160 D37 -0.65611 -0.00047 -0.01520 -0.00762 -0.02278 -0.67889 D38 -1.58083 0.00011 0.00602 0.00301 0.00903 -1.57180 D39 -1.60132 0.00003 0.00539 0.00149 0.00687 -1.59445 D40 -1.15452 0.00006 0.00585 0.00389 0.00975 -1.14477 D41 0.34994 0.00044 0.01319 0.00848 0.02161 0.37155 D42 2.87548 -0.00021 -0.00046 -0.00081 -0.00123 2.87425 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.010964 0.001800 NO RMS Displacement 0.003570 0.001200 NO Predicted change in Energy=-8.591301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976937 -1.218636 0.252778 2 1 0 -1.322560 -2.148394 -0.199260 3 1 0 -0.832946 -1.297458 1.328744 4 6 0 -1.436807 -0.000286 -0.271221 5 6 0 -0.977416 1.218275 0.252708 6 1 0 -1.819010 -0.000388 -1.293018 7 1 0 -1.323388 2.147863 -0.199412 8 1 0 -0.833482 1.297239 1.328670 9 6 0 0.977398 -1.218268 -0.252766 10 1 0 1.323377 -2.147892 0.199274 11 1 0 0.833434 -1.297150 -1.328731 12 6 0 1.436804 0.000262 0.271224 13 6 0 0.976955 1.218643 -0.252721 14 1 0 1.818997 0.000312 1.293024 15 1 0 1.322563 2.148366 0.199401 16 1 0 0.833009 1.297543 -1.328686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090065 0.000000 3 H 1.088415 1.816207 0.000000 4 C 1.403721 2.152347 2.146436 0.000000 5 C 2.436911 3.414361 2.740006 1.403721 0.000000 6 H 2.140724 2.461037 3.086802 1.090939 2.140721 7 H 3.414356 4.296258 3.800793 2.152340 1.090066 8 H 2.740027 3.800809 2.594696 2.146445 1.088415 9 C 2.018663 2.481492 2.405159 2.704109 3.164418 10 H 2.481497 2.675783 2.578501 3.528766 4.077693 11 H 2.405156 2.578494 3.136717 2.820314 3.479581 12 C 2.704108 3.528763 2.820317 2.924361 2.704137 13 C 3.164420 4.077691 3.479588 2.704140 2.018669 14 H 3.222607 4.088182 2.952674 3.612080 3.222673 15 H 4.077653 5.061398 4.218451 3.528784 2.481495 16 H 3.479668 4.218597 4.070794 2.820400 2.405146 6 7 8 9 10 6 H 0.000000 7 H 2.461015 0.000000 8 H 3.086802 1.816206 0.000000 9 C 3.222616 4.077659 3.479655 0.000000 10 H 4.088191 5.061406 4.218590 1.090066 0.000000 11 H 2.952681 4.218455 4.070778 1.088415 1.816207 12 C 3.612088 3.528789 2.820379 1.403722 2.152349 13 C 3.222681 2.481506 2.405131 2.436911 3.414362 14 H 4.463486 4.088268 2.952784 2.140722 2.461038 15 H 4.088268 2.675839 2.578410 3.414354 4.296258 16 H 2.952812 2.578440 3.136675 2.740029 3.800809 11 12 13 14 15 11 H 0.000000 12 C 2.146436 0.000000 13 C 2.740002 1.403720 0.000000 14 H 3.086801 1.090939 2.140723 0.000000 15 H 3.800791 2.152338 1.090066 2.461015 0.000000 16 H 2.594693 2.146444 1.088415 3.086802 1.816208 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976782 -1.218445 0.254290 2 1 0 -1.323290 -2.148133 -0.197214 3 1 0 -0.831135 -1.297300 1.330030 4 6 0 -1.437226 -0.000002 -0.268989 5 6 0 -0.976782 1.218466 0.254231 6 1 0 -1.821017 -0.000024 -1.290190 7 1 0 -1.323274 2.148125 -0.197346 8 1 0 -0.831161 1.297397 1.329969 9 6 0 0.976765 -1.218458 -0.254290 10 1 0 1.323264 -2.148153 0.197208 11 1 0 0.831113 -1.297307 -1.330030 12 6 0 1.437224 -0.000021 0.268991 13 6 0 0.976801 1.218452 -0.254234 14 1 0 1.821005 -0.000051 1.290196 15 1 0 1.323294 2.148105 0.197355 16 1 0 0.831198 1.297386 -1.329974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5076932 3.9674096 2.4230962 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 229.5385289933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19751055. SCF Done: E(RB3LYP) = -234.556817440 A.U. after 9 cycles Convg = 0.3617D-08 -V/T = 2.0103 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 0.001604906 -0.000766337 -0.000267587 2 1 0.000026286 0.000550511 0.000187092 3 1 -0.000035695 0.000059580 -0.000280041 4 6 -0.000276744 0.000001380 -0.000363772 5 6 0.001603491 0.000766377 -0.000266115 6 1 0.000067481 -0.000000360 0.000216933 7 1 0.000027155 -0.000550274 0.000187665 8 1 -0.000036752 -0.000060610 -0.000279760 9 6 -0.001604258 -0.000765970 0.000267326 10 1 -0.000026818 0.000550648 -0.000186794 11 1 0.000035934 0.000059577 0.000280010 12 6 0.000276577 -0.000000346 0.000363578 13 6 -0.001603762 0.000766391 0.000266991 14 1 -0.000067361 0.000000010 -0.000217038 15 1 -0.000026440 -0.000550135 -0.000188240 16 1 0.000036001 -0.000060443 0.000279752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604906 RMS 0.000561535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000496544 RMS 0.000158927 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.07D-04 DEPred=-8.59D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 9.39D-02 DXNew= 6.9362D-01 2.8161D-01 Trust test= 1.25D+00 RLast= 9.39D-02 DXMaxT set to 4.12D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01267 0.02282 0.02588 0.03142 0.03249 Eigenvalues --- 0.04704 0.05105 0.05344 0.05375 0.05388 Eigenvalues --- 0.05707 0.06375 0.06646 0.07246 0.07772 Eigenvalues --- 0.10090 0.10977 0.11013 0.13208 0.14012 Eigenvalues --- 0.14082 0.14338 0.15001 0.15074 0.15187 Eigenvalues --- 0.15355 0.15524 0.18097 0.28616 0.28627 Eigenvalues --- 0.30939 0.31092 0.32007 0.32154 0.32491 Eigenvalues --- 0.33521 0.36497 0.36772 0.41717 0.44852 Eigenvalues --- 0.47437 0.52290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.07381987D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62667 -0.96454 0.33787 Iteration 1 RMS(Cart)= 0.00206194 RMS(Int)= 0.00001403 Iteration 2 RMS(Cart)= 0.00000909 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05993 -0.00030 -0.00015 -0.00036 -0.00050 2.05943 R2 2.05681 -0.00015 -0.00036 0.00034 -0.00002 2.05679 R3 2.65265 0.00020 0.00095 0.00015 0.00110 2.65375 R4 3.81472 -0.00050 -0.00698 -0.01056 -0.01753 3.79719 R5 4.68935 -0.00034 -0.00075 -0.00621 -0.00697 4.68238 R6 4.54509 -0.00027 -0.00181 -0.00718 -0.00899 4.53609 R7 4.68934 -0.00034 -0.00073 -0.00620 -0.00694 4.68240 R8 4.54509 -0.00027 -0.00181 -0.00718 -0.00899 4.53610 R9 2.65265 0.00020 0.00095 0.00015 0.00110 2.65375 R10 2.06158 -0.00022 -0.00056 0.00038 -0.00017 2.06140 R11 2.05993 -0.00030 -0.00015 -0.00036 -0.00050 2.05943 R12 2.05681 -0.00015 -0.00036 0.00034 -0.00002 2.05679 R13 3.81473 -0.00050 -0.00698 -0.01055 -0.01752 3.79721 R14 4.68935 -0.00034 -0.00073 -0.00620 -0.00693 4.68241 R15 4.54507 -0.00027 -0.00180 -0.00717 -0.00898 4.53609 R16 4.68937 -0.00034 -0.00075 -0.00621 -0.00697 4.68240 R17 4.54504 -0.00027 -0.00180 -0.00717 -0.00897 4.53607 R18 2.05993 -0.00030 -0.00015 -0.00036 -0.00050 2.05942 R19 2.05681 -0.00015 -0.00036 0.00034 -0.00002 2.05679 R20 2.65265 0.00020 0.00095 0.00015 0.00110 2.65375 R21 2.65265 0.00020 0.00095 0.00015 0.00110 2.65375 R22 2.06158 -0.00022 -0.00056 0.00038 -0.00017 2.06140 R23 2.05993 -0.00030 -0.00015 -0.00036 -0.00050 2.05943 R24 2.05681 -0.00015 -0.00036 0.00034 -0.00002 2.05679 A1 1.97156 0.00004 -0.00221 -0.00033 -0.00257 1.96899 A2 2.07331 -0.00017 -0.00114 -0.00220 -0.00336 2.06995 A3 1.53636 0.00029 0.00375 0.00226 0.00602 1.54238 A4 1.50889 0.00012 0.00256 0.00128 0.00385 1.51274 A5 2.06601 -0.00004 -0.00155 -0.00011 -0.00167 2.06434 A6 1.44200 0.00012 0.00203 0.00068 0.00272 1.44472 A7 2.15087 0.00013 0.00244 0.00198 0.00441 2.15528 A8 1.79622 -0.00003 0.00190 0.00109 0.00298 1.79920 A9 2.24038 -0.00008 0.00156 0.00142 0.00296 2.24334 A10 1.60027 -0.00001 0.00286 0.00049 0.00333 1.60360 A11 0.76100 -0.00002 -0.00047 0.00106 0.00058 0.76158 A12 2.10239 0.00003 0.00107 -0.00175 -0.00068 2.10171 A13 2.05367 -0.00001 -0.00189 0.00055 -0.00134 2.05233 A14 2.05367 -0.00001 -0.00189 0.00055 -0.00134 2.05233 A15 2.07330 -0.00017 -0.00113 -0.00220 -0.00335 2.06994 A16 2.06602 -0.00004 -0.00155 -0.00011 -0.00167 2.06435 A17 1.79625 -0.00003 0.00190 0.00109 0.00297 1.79922 A18 2.24041 -0.00008 0.00155 0.00142 0.00295 2.24336 A19 1.60035 -0.00001 0.00285 0.00047 0.00331 1.60366 A20 1.97156 0.00004 -0.00220 -0.00033 -0.00256 1.96900 A21 1.53642 0.00028 0.00373 0.00225 0.00599 1.54241 A22 1.50885 0.00012 0.00255 0.00128 0.00384 1.51269 A23 1.44191 0.00012 0.00204 0.00069 0.00274 1.44466 A24 2.15083 0.00013 0.00245 0.00198 0.00442 2.15525 A25 0.76100 -0.00002 -0.00047 0.00106 0.00058 0.76158 A26 1.79622 -0.00003 0.00190 0.00109 0.00298 1.79921 A27 0.76100 -0.00002 -0.00047 0.00106 0.00058 0.76158 A28 1.53637 0.00029 0.00374 0.00226 0.00601 1.54237 A29 1.44200 0.00012 0.00203 0.00068 0.00272 1.44472 A30 2.24038 -0.00008 0.00156 0.00142 0.00296 2.24334 A31 1.50890 0.00012 0.00255 0.00127 0.00383 1.51273 A32 2.15087 0.00013 0.00244 0.00198 0.00441 2.15528 A33 1.60027 -0.00001 0.00286 0.00049 0.00333 1.60360 A34 1.97156 0.00004 -0.00220 -0.00033 -0.00256 1.96900 A35 2.07331 -0.00017 -0.00113 -0.00220 -0.00336 2.06995 A36 2.06601 -0.00004 -0.00155 -0.00011 -0.00167 2.06434 A37 2.10239 0.00003 0.00107 -0.00175 -0.00068 2.10171 A38 2.05367 -0.00001 -0.00189 0.00055 -0.00134 2.05233 A39 2.05367 -0.00001 -0.00189 0.00055 -0.00134 2.05233 A40 1.79625 -0.00003 0.00190 0.00109 0.00297 1.79922 A41 0.76100 -0.00002 -0.00047 0.00106 0.00058 0.76158 A42 2.24040 -0.00008 0.00156 0.00142 0.00296 2.24336 A43 1.53641 0.00028 0.00374 0.00226 0.00601 1.54242 A44 1.44193 0.00012 0.00204 0.00069 0.00273 1.44467 A45 1.60034 -0.00001 0.00285 0.00047 0.00331 1.60365 A46 1.50883 0.00012 0.00257 0.00128 0.00386 1.51269 A47 2.15085 0.00013 0.00244 0.00198 0.00442 2.15526 A48 2.07329 -0.00017 -0.00113 -0.00220 -0.00335 2.06994 A49 2.06602 -0.00004 -0.00155 -0.00011 -0.00167 2.06435 A50 1.97156 0.00004 -0.00221 -0.00033 -0.00257 1.96899 D1 -3.10164 -0.00016 -0.00066 -0.00109 -0.00173 -3.10338 D2 -0.37159 -0.00014 -0.00824 -0.00267 -0.01090 -0.38249 D3 0.67884 0.00011 0.00816 0.00338 0.01153 0.69038 D4 -2.87429 0.00013 0.00059 0.00179 0.00237 -2.87192 D5 -1.15830 -0.00004 0.00434 0.00130 0.00564 -1.15266 D6 1.57176 -0.00002 -0.00323 -0.00029 -0.00352 1.56823 D7 -1.13572 0.00003 0.00545 0.00140 0.00686 -1.12886 D8 1.59433 0.00005 -0.00212 -0.00018 -0.00231 1.59203 D9 -1.58530 -0.00003 0.00382 0.00064 0.00446 -1.58083 D10 1.14476 -0.00001 -0.00376 -0.00095 -0.00470 1.14006 D11 0.94454 -0.00001 -0.00293 0.00098 -0.00194 0.94259 D12 3.10161 0.00016 0.00065 0.00108 0.00172 3.10333 D13 -0.67887 -0.00011 -0.00816 -0.00337 -0.01152 -0.69040 D14 1.15824 0.00004 -0.00433 -0.00129 -0.00563 1.15262 D15 1.13559 -0.00003 -0.00543 -0.00139 -0.00682 1.12877 D16 1.58527 0.00003 -0.00381 -0.00063 -0.00446 1.58081 D17 0.37156 0.00014 0.00822 0.00267 0.01088 0.38244 D18 2.87425 -0.00013 -0.00058 -0.00179 -0.00236 2.87190 D19 -1.57181 0.00002 0.00324 0.00030 0.00354 -1.56828 D20 -1.59447 -0.00005 0.00214 0.00020 0.00235 -1.59212 D21 -1.14479 0.00001 0.00376 0.00095 0.00471 -1.14008 D22 -0.94441 0.00001 0.00291 -0.00100 0.00191 -0.94250 D23 -1.15831 -0.00004 0.00434 0.00130 0.00565 -1.15266 D24 1.57175 -0.00002 -0.00323 -0.00029 -0.00352 1.56823 D25 -1.13573 0.00003 0.00545 0.00140 0.00686 -1.12887 D26 1.59433 0.00005 -0.00212 -0.00018 -0.00231 1.59202 D27 -1.58530 -0.00003 0.00382 0.00064 0.00447 -1.58084 D28 1.14475 -0.00001 -0.00375 -0.00095 -0.00470 1.14005 D29 -3.10166 -0.00016 -0.00065 -0.00108 -0.00171 -3.10337 D30 -0.37160 -0.00014 -0.00822 -0.00267 -0.01088 -0.38248 D31 0.67883 0.00011 0.00817 0.00338 0.01154 0.69037 D32 -2.87430 0.00013 0.00059 0.00180 0.00238 -2.87193 D33 1.15825 0.00004 -0.00434 -0.00129 -0.00563 1.15262 D34 1.13560 -0.00003 -0.00543 -0.00139 -0.00683 1.12877 D35 1.58528 0.00003 -0.00382 -0.00063 -0.00446 1.58082 D36 3.10160 0.00016 0.00067 0.00109 0.00174 3.10334 D37 -0.67889 -0.00011 -0.00816 -0.00337 -0.01152 -0.69041 D38 -1.57180 0.00002 0.00324 0.00029 0.00353 -1.56827 D39 -1.59445 -0.00005 0.00214 0.00020 0.00234 -1.59211 D40 -1.14477 0.00001 0.00376 0.00095 0.00470 -1.14007 D41 0.37155 0.00014 0.00824 0.00268 0.01090 0.38245 D42 2.87425 -0.00013 -0.00059 -0.00178 -0.00236 2.87189 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.008518 0.001800 NO RMS Displacement 0.002063 0.001200 NO Predicted change in Energy=-2.547549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972432 -1.218905 0.251667 2 1 0 -1.323900 -2.146746 -0.199163 3 1 0 -0.832620 -1.299177 1.328068 4 6 0 -1.436066 -0.000283 -0.269941 5 6 0 -0.972911 1.218540 0.251618 6 1 0 -1.816278 -0.000376 -1.292382 7 1 0 -1.324713 2.146220 -0.199282 8 1 0 -0.833148 1.298929 1.328015 9 6 0 0.972894 -1.218534 -0.251658 10 1 0 1.324705 -2.146239 0.199184 11 1 0 0.833111 -1.298865 -1.328057 12 6 0 1.436064 0.000267 0.269943 13 6 0 0.972447 1.218910 -0.251627 14 1 0 1.816271 0.000324 1.292386 15 1 0 1.323902 2.146726 0.199265 16 1 0 0.832664 1.299239 -1.328027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089801 0.000000 3 H 1.088407 1.814432 0.000000 4 C 1.404304 2.150556 2.145904 0.000000 5 C 2.437445 3.413436 2.741774 1.404303 0.000000 6 H 2.140321 2.458549 3.085648 1.090846 2.140317 7 H 3.413433 4.292966 3.800752 2.150551 1.089801 8 H 2.741790 3.800761 2.598106 2.145910 1.088406 9 C 2.009386 2.477821 2.400400 2.699548 3.158920 10 H 2.477810 2.678393 2.577973 3.528040 4.074743 11 H 2.400398 2.577984 3.135229 2.820477 3.477702 12 C 2.699550 3.528048 2.820481 2.922432 2.699571 13 C 3.158924 4.074752 3.477710 2.699575 2.009397 14 H 3.216594 4.085988 2.950694 3.608124 3.216642 15 H 4.074723 5.059991 4.218890 3.528063 2.477827 16 H 3.477766 4.218995 4.071827 2.820540 2.400394 6 7 8 9 10 6 H 0.000000 7 H 2.458532 0.000000 8 H 3.085647 1.814436 0.000000 9 C 3.216597 4.074717 3.477754 0.000000 10 H 4.085984 5.059980 4.218978 1.089801 0.000000 11 H 2.950696 4.218880 4.071814 1.088407 1.814435 12 C 3.608128 3.528056 2.820525 1.404304 2.150558 13 C 3.216647 2.477820 2.400384 2.437444 3.413436 14 H 4.458299 4.086040 2.950773 2.140319 2.458548 15 H 4.086048 2.678433 2.577926 3.413432 4.292966 16 H 2.950791 2.577929 3.135202 2.741791 3.800763 11 12 13 14 15 11 H 0.000000 12 C 2.145903 0.000000 13 C 2.741771 1.404303 0.000000 14 H 3.085647 1.090846 2.140319 0.000000 15 H 3.800748 2.150549 1.089801 2.458533 0.000000 16 H 2.598104 2.145909 1.088407 3.085648 1.814433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972199 -1.218683 0.253630 2 1 0 -1.324791 -2.146442 -0.196492 3 1 0 -0.830227 -1.298992 1.329745 4 6 0 -1.436609 0.000047 -0.267034 5 6 0 -0.972120 1.218761 0.253591 6 1 0 -1.818890 0.000045 -1.288703 7 1 0 -1.324622 2.146524 -0.196592 8 1 0 -0.830159 1.299114 1.329704 9 6 0 0.972105 -1.218756 -0.253632 10 1 0 1.324615 -2.146544 0.196492 11 1 0 0.830124 -1.299049 -1.329747 12 6 0 1.436608 -0.000063 0.267035 13 6 0 0.972216 1.218688 -0.253590 14 1 0 1.818884 -0.000098 1.288705 15 1 0 1.324795 2.146422 0.196593 16 1 0 0.830272 1.299054 -1.329705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5089881 3.9841309 2.4284676 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 229.7163301746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19751055. SCF Done: E(RB3LYP) = -234.556869011 A.U. after 8 cycles Convg = 0.4632D-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 0.001206223 -0.000620785 0.000064104 2 1 0.000215549 0.000235556 -0.000012532 3 1 0.000098386 0.000085256 -0.000171476 4 6 0.000131976 0.000001133 -0.000700683 5 6 0.001205384 0.000620945 0.000064551 6 1 -0.000135720 -0.000000328 0.000183180 7 1 0.000214989 -0.000235038 -0.000011534 8 1 0.000097678 -0.000085617 -0.000171259 9 6 -0.001206733 -0.000620928 -0.000063797 10 1 -0.000214886 0.000235296 0.000012163 11 1 -0.000098151 0.000084855 0.000171403 12 6 -0.000132056 0.000000149 0.000700584 13 6 -0.001204486 0.000620676 -0.000064567 14 1 0.000135752 0.000000019 -0.000183186 15 1 -0.000215574 -0.000235291 0.000011732 16 1 -0.000098329 -0.000085899 0.000171318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206733 RMS 0.000435084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000446040 RMS 0.000131115 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.16D-05 DEPred=-2.55D-05 R= 2.02D+00 SS= 1.41D+00 RLast= 5.71D-02 DXNew= 6.9362D-01 1.7118D-01 Trust test= 2.02D+00 RLast= 5.71D-02 DXMaxT set to 4.12D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00685 0.02284 0.02437 0.03142 0.03245 Eigenvalues --- 0.04336 0.05094 0.05359 0.05390 0.05636 Eigenvalues --- 0.05729 0.06399 0.06642 0.06660 0.07810 Eigenvalues --- 0.10080 0.10941 0.10977 0.12939 0.13966 Eigenvalues --- 0.14034 0.14299 0.14805 0.14975 0.15167 Eigenvalues --- 0.15347 0.15511 0.18106 0.28555 0.28566 Eigenvalues --- 0.30885 0.31057 0.31937 0.31967 0.32445 Eigenvalues --- 0.33562 0.36497 0.36739 0.41739 0.44850 Eigenvalues --- 0.47437 0.54780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.10020033D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.53155 -3.15521 0.60908 0.01458 Iteration 1 RMS(Cart)= 0.00512106 RMS(Int)= 0.00003351 Iteration 2 RMS(Cart)= 0.00002825 RMS(Int)= 0.00001799 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001799 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05943 -0.00005 -0.00206 0.00161 -0.00045 2.05898 R2 2.05679 -0.00005 -0.00033 0.00016 -0.00017 2.05662 R3 2.65375 0.00036 0.00201 0.00127 0.00328 2.65703 R4 3.79719 -0.00045 -0.03753 -0.00850 -0.04601 3.75118 R5 4.68238 -0.00034 -0.02041 -0.00648 -0.02689 4.65550 R6 4.53609 -0.00027 -0.02385 -0.00529 -0.02914 4.50695 R7 4.68240 -0.00034 -0.02037 -0.00648 -0.02686 4.65554 R8 4.53610 -0.00027 -0.02386 -0.00529 -0.02915 4.50695 R9 2.65375 0.00036 0.00200 0.00127 0.00327 2.65702 R10 2.06140 -0.00012 -0.00034 -0.00016 -0.00050 2.06090 R11 2.05943 -0.00005 -0.00206 0.00162 -0.00045 2.05898 R12 2.05679 -0.00005 -0.00033 0.00016 -0.00017 2.05662 R13 3.79721 -0.00045 -0.03751 -0.00848 -0.04598 3.75123 R14 4.68241 -0.00034 -0.02036 -0.00647 -0.02683 4.65558 R15 4.53609 -0.00027 -0.02383 -0.00528 -0.02912 4.50697 R16 4.68240 -0.00034 -0.02040 -0.00646 -0.02687 4.65553 R17 4.53607 -0.00027 -0.02381 -0.00528 -0.02909 4.50698 R18 2.05942 -0.00005 -0.00206 0.00162 -0.00045 2.05898 R19 2.05679 -0.00005 -0.00033 0.00016 -0.00017 2.05662 R20 2.65375 0.00036 0.00200 0.00128 0.00328 2.65703 R21 2.65375 0.00036 0.00200 0.00127 0.00327 2.65702 R22 2.06140 -0.00012 -0.00034 -0.00016 -0.00050 2.06090 R23 2.05943 -0.00005 -0.00206 0.00161 -0.00045 2.05898 R24 2.05679 -0.00005 -0.00033 0.00016 -0.00017 2.05662 A1 1.96899 0.00007 -0.00337 -0.00008 -0.00351 1.96548 A2 2.06995 -0.00008 -0.00609 -0.00028 -0.00639 2.06356 A3 1.54238 0.00009 0.00959 -0.00059 0.00901 1.55140 A4 1.51274 0.00003 0.00566 0.00007 0.00573 1.51847 A5 2.06434 -0.00005 -0.00185 -0.00134 -0.00324 2.06110 A6 1.44472 0.00007 0.00359 0.00090 0.00449 1.44921 A7 2.15528 0.00011 0.00762 0.00191 0.00954 2.16482 A8 1.79920 -0.00003 0.00354 0.00131 0.00487 1.80407 A9 2.24334 -0.00002 0.00415 0.00233 0.00649 2.24983 A10 1.60360 -0.00005 0.00329 0.00076 0.00405 1.60765 A11 0.76158 0.00005 0.00245 0.00136 0.00382 0.76540 A12 2.10171 0.00000 -0.00167 -0.00094 -0.00259 2.09912 A13 2.05233 0.00001 -0.00103 0.00022 -0.00078 2.05156 A14 2.05233 0.00001 -0.00102 0.00021 -0.00077 2.05156 A15 2.06994 -0.00008 -0.00608 -0.00027 -0.00637 2.06357 A16 2.06435 -0.00005 -0.00186 -0.00134 -0.00324 2.06111 A17 1.79922 -0.00003 0.00353 0.00130 0.00485 1.80407 A18 2.24336 -0.00002 0.00413 0.00232 0.00646 2.24982 A19 1.60366 -0.00006 0.00325 0.00075 0.00400 1.60765 A20 1.96900 0.00007 -0.00336 -0.00008 -0.00350 1.96550 A21 1.54241 0.00009 0.00954 -0.00060 0.00896 1.55137 A22 1.51269 0.00004 0.00566 0.00008 0.00574 1.51843 A23 1.44466 0.00007 0.00364 0.00091 0.00454 1.44920 A24 2.15525 0.00011 0.00764 0.00191 0.00956 2.16481 A25 0.76158 0.00005 0.00244 0.00136 0.00381 0.76539 A26 1.79921 -0.00003 0.00355 0.00131 0.00487 1.80408 A27 0.76158 0.00005 0.00244 0.00136 0.00381 0.76539 A28 1.54237 0.00009 0.00958 -0.00059 0.00900 1.55138 A29 1.44472 0.00007 0.00360 0.00090 0.00450 1.44922 A30 2.24334 -0.00002 0.00415 0.00233 0.00649 2.24983 A31 1.51273 0.00003 0.00564 0.00008 0.00572 1.51844 A32 2.15528 0.00011 0.00762 0.00191 0.00955 2.16483 A33 1.60360 -0.00006 0.00329 0.00076 0.00405 1.60765 A34 1.96900 0.00007 -0.00336 -0.00009 -0.00350 1.96550 A35 2.06995 -0.00008 -0.00609 -0.00028 -0.00639 2.06356 A36 2.06434 -0.00005 -0.00185 -0.00134 -0.00323 2.06110 A37 2.10171 0.00000 -0.00167 -0.00094 -0.00259 2.09912 A38 2.05233 0.00001 -0.00103 0.00021 -0.00077 2.05156 A39 2.05233 0.00001 -0.00103 0.00022 -0.00077 2.05156 A40 1.79922 -0.00003 0.00353 0.00130 0.00485 1.80407 A41 0.76158 0.00005 0.00245 0.00136 0.00381 0.76540 A42 2.24336 -0.00002 0.00414 0.00232 0.00647 2.24983 A43 1.54242 0.00009 0.00956 -0.00060 0.00898 1.55140 A44 1.44467 0.00007 0.00362 0.00091 0.00452 1.44919 A45 1.60365 -0.00006 0.00325 0.00075 0.00400 1.60765 A46 1.51269 0.00003 0.00569 0.00008 0.00577 1.51846 A47 2.15526 0.00011 0.00763 0.00191 0.00954 2.16481 A48 2.06994 -0.00008 -0.00608 -0.00027 -0.00637 2.06357 A49 2.06435 -0.00005 -0.00186 -0.00134 -0.00324 2.06111 A50 1.96899 0.00007 -0.00337 -0.00008 -0.00350 1.96549 D1 -3.10338 -0.00007 -0.00438 0.00123 -0.00313 -3.10651 D2 -0.38249 0.00001 -0.01388 -0.00003 -0.01390 -0.39639 D3 0.69038 0.00001 0.01472 0.00399 0.01870 0.70907 D4 -2.87192 0.00009 0.00522 0.00272 0.00793 -2.86399 D5 -1.15266 -0.00006 0.00632 0.00215 0.00847 -1.14419 D6 1.56823 0.00001 -0.00319 0.00088 -0.00230 1.56593 D7 -1.12886 -0.00003 0.00802 0.00217 0.01020 -1.11866 D8 1.59203 0.00005 -0.00148 0.00090 -0.00057 1.59145 D9 -1.58083 -0.00006 0.00379 0.00173 0.00551 -1.57533 D10 1.14006 0.00002 -0.00572 0.00046 -0.00527 1.13479 D11 0.94259 0.00002 -0.00146 -0.00014 -0.00160 0.94099 D12 3.10333 0.00007 0.00436 -0.00123 0.00312 3.10645 D13 -0.69040 -0.00001 -0.01470 -0.00398 -0.01867 -0.70907 D14 1.15262 0.00006 -0.00629 -0.00215 -0.00844 1.14418 D15 1.12877 0.00003 -0.00795 -0.00216 -0.01012 1.11865 D16 1.58081 0.00006 -0.00378 -0.00173 -0.00550 1.57532 D17 0.38244 -0.00001 0.01387 0.00004 0.01389 0.39633 D18 2.87190 -0.00009 -0.00520 -0.00272 -0.00790 2.86400 D19 -1.56828 -0.00001 0.00321 -0.00088 0.00234 -1.56594 D20 -1.59212 -0.00005 0.00155 -0.00089 0.00065 -1.59146 D21 -1.14008 -0.00002 0.00573 -0.00046 0.00528 -1.13480 D22 -0.94250 -0.00003 0.00140 0.00013 0.00153 -0.94097 D23 -1.15266 -0.00006 0.00632 0.00215 0.00847 -1.14419 D24 1.56823 0.00001 -0.00318 0.00089 -0.00230 1.56593 D25 -1.12887 -0.00003 0.00802 0.00217 0.01020 -1.11867 D26 1.59202 0.00005 -0.00148 0.00090 -0.00057 1.59145 D27 -1.58084 -0.00006 0.00379 0.00173 0.00551 -1.57533 D28 1.14005 0.00002 -0.00571 0.00047 -0.00526 1.13480 D29 -3.10337 -0.00007 -0.00435 0.00123 -0.00311 -3.10648 D30 -0.38248 0.00001 -0.01385 -0.00003 -0.01387 -0.39635 D31 0.69037 0.00001 0.01473 0.00399 0.01871 0.70908 D32 -2.87193 0.00009 0.00523 0.00272 0.00794 -2.86399 D33 1.15262 0.00006 -0.00630 -0.00215 -0.00844 1.14418 D34 1.12877 0.00003 -0.00797 -0.00215 -0.01013 1.11865 D35 1.58082 0.00006 -0.00378 -0.00173 -0.00550 1.57531 D36 3.10334 0.00007 0.00439 -0.00123 0.00315 3.10648 D37 -0.69041 -0.00001 -0.01469 -0.00398 -0.01866 -0.70907 D38 -1.56827 -0.00001 0.00320 -0.00088 0.00233 -1.56595 D39 -1.59211 -0.00005 0.00153 -0.00089 0.00064 -1.59148 D40 -1.14007 -0.00002 0.00572 -0.00047 0.00526 -1.13481 D41 0.38245 -0.00001 0.01389 0.00003 0.01391 0.39636 D42 2.87189 -0.00009 -0.00519 -0.00271 -0.00789 2.86400 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.022428 0.001800 NO RMS Displacement 0.005119 0.001200 NO Predicted change in Energy=-3.542948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960565 -1.219503 0.248925 2 1 0 -1.321752 -2.144271 -0.199962 3 1 0 -0.828057 -1.301051 1.326062 4 6 0 -1.430969 -0.000274 -0.269872 5 6 0 -0.961047 1.219138 0.248917 6 1 0 -1.811467 -0.000352 -1.291922 7 1 0 -1.322549 2.143765 -0.200004 8 1 0 -0.828566 1.300750 1.326051 9 6 0 0.961029 -1.219134 -0.248918 10 1 0 1.322544 -2.143763 0.199990 11 1 0 0.828554 -1.300739 -1.326054 12 6 0 1.430967 0.000276 0.269873 13 6 0 0.960579 1.219506 -0.248920 14 1 0 1.811470 0.000347 1.291922 15 1 0 1.321756 2.144273 0.199978 16 1 0 0.828063 1.301063 -1.326055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089565 0.000000 3 H 1.088317 1.812044 0.000000 4 C 1.406041 2.147916 2.145351 0.000000 5 C 2.438641 3.412348 2.743954 1.406034 0.000000 6 H 2.141162 2.455319 3.084276 1.090581 2.141157 7 H 3.412351 4.288036 3.800021 2.147915 1.089564 8 H 2.743957 3.800016 2.601801 2.145349 1.088315 9 C 1.985037 2.463608 2.384974 2.684719 3.144421 10 H 2.463582 2.674372 2.569687 3.520959 4.065253 11 H 2.384975 2.569717 3.126993 2.812859 3.468859 12 C 2.684721 3.520978 2.812860 2.912388 2.684734 13 C 3.144425 4.065271 3.468861 2.684735 1.985066 14 H 3.203132 4.079483 2.943112 3.598973 3.203148 15 H 4.065264 5.053682 4.214264 3.520985 2.463627 16 H 3.468862 4.214275 4.067857 2.812868 2.384987 6 7 8 9 10 6 H 0.000000 7 H 2.455313 0.000000 8 H 3.084274 1.812054 0.000000 9 C 3.203127 4.065244 3.468861 0.000000 10 H 4.079466 5.053653 4.214257 1.089564 0.000000 11 H 2.943108 4.214243 4.067857 1.088316 1.812050 12 C 3.598970 3.520963 2.812870 1.406039 2.147915 13 C 3.203147 2.463599 2.384990 2.438640 3.412348 14 H 4.449935 4.079480 2.943128 2.141161 2.455315 15 H 4.079494 2.674385 2.569719 3.412351 4.288036 16 H 2.943121 2.569683 3.126994 2.743956 3.800019 11 12 13 14 15 11 H 0.000000 12 C 2.145349 0.000000 13 C 2.743954 1.406035 0.000000 14 H 3.084274 1.090581 2.141158 0.000000 15 H 3.800017 2.147915 1.089565 2.455316 0.000000 16 H 2.601802 2.145350 1.088316 3.084275 1.812047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959689 -1.219252 -0.253494 2 1 0 1.323255 -2.143923 0.193670 3 1 0 0.822073 -1.300840 -1.329988 4 6 0 1.432238 0.000104 0.263052 5 6 0 0.959527 1.219389 -0.253495 6 1 0 1.817601 0.000130 1.283278 7 1 0 1.322920 2.144113 0.193695 8 1 0 0.821895 1.300961 -1.329987 9 6 0 -0.959511 -1.219388 0.253498 10 1 0 -1.322917 -2.144114 -0.193680 11 1 0 -0.821885 -1.300954 1.329991 12 6 0 -1.432238 -0.000105 -0.263051 13 6 0 -0.959705 1.219252 0.253491 14 1 0 -1.817605 -0.000138 -1.283276 15 1 0 -1.323260 2.143922 -0.193684 16 1 0 -0.822080 1.300848 1.329982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5104754 4.0359782 2.4460881 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.2490230197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556947299 A.U. after 13 cycles Convg = 0.8143D-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 0.000396238 -0.000042049 0.000156288 2 1 0.000424729 -0.000212396 -0.000158150 3 1 0.000077469 0.000032507 0.000068242 4 6 0.000001794 0.000000634 -0.000457962 5 6 0.000394296 0.000042010 0.000155496 6 1 -0.000259686 -0.000000098 0.000055201 7 1 0.000422570 0.000212934 -0.000156920 8 1 0.000077862 -0.000031854 0.000068218 9 6 -0.000398213 -0.000043302 -0.000155383 10 1 -0.000422791 -0.000212991 0.000157091 11 1 -0.000077416 0.000031874 -0.000068413 12 6 -0.000001348 0.000001520 0.000458038 13 6 -0.000392695 0.000041439 -0.000156841 14 1 0.000259616 0.000000011 -0.000055021 15 1 -0.000424543 0.000212336 0.000158129 16 1 -0.000077883 -0.000032576 -0.000068012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458038 RMS 0.000220569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000311694 RMS 0.000111514 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.83D-05 DEPred=-3.54D-05 R= 2.21D+00 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 6.9362D-01 3.7384D-01 Trust test= 2.21D+00 RLast= 1.25D-01 DXMaxT set to 4.12D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00511 0.02286 0.02311 0.03144 0.03186 Eigenvalues --- 0.03236 0.05074 0.05346 0.05383 0.05400 Eigenvalues --- 0.05767 0.06449 0.06691 0.07014 0.07876 Eigenvalues --- 0.10064 0.10865 0.10903 0.13741 0.13885 Eigenvalues --- 0.13987 0.14248 0.14723 0.14931 0.15135 Eigenvalues --- 0.15329 0.15539 0.18116 0.28418 0.28428 Eigenvalues --- 0.30767 0.30973 0.31883 0.32353 0.32984 Eigenvalues --- 0.34287 0.36497 0.37383 0.41755 0.44831 Eigenvalues --- 0.47437 0.55189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.40777548D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17439 -3.19978 2.20861 -0.04168 -0.14154 Iteration 1 RMS(Cart)= 0.00314335 RMS(Int)= 0.00002067 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00001898 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001898 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05898 0.00018 0.00109 -0.00076 0.00030 2.05928 R2 2.05662 0.00011 0.00017 0.00002 0.00018 2.05680 R3 2.65703 0.00031 0.00179 0.00035 0.00213 2.65917 R4 3.75118 -0.00013 -0.02050 -0.00260 -0.02313 3.72805 R5 4.65550 -0.00021 -0.01527 -0.00433 -0.01959 4.63591 R6 4.50695 -0.00010 -0.01456 -0.00121 -0.01577 4.49118 R7 4.65554 -0.00021 -0.01528 -0.00434 -0.01961 4.63594 R8 4.50695 -0.00010 -0.01457 -0.00121 -0.01577 4.49117 R9 2.65702 0.00031 0.00178 0.00034 0.00213 2.65915 R10 2.06090 0.00004 -0.00009 -0.00003 -0.00012 2.06078 R11 2.05898 0.00018 0.00109 -0.00076 0.00030 2.05928 R12 2.05662 0.00011 0.00017 0.00002 0.00018 2.05680 R13 3.75123 -0.00013 -0.02048 -0.00258 -0.02309 3.72815 R14 4.65558 -0.00021 -0.01527 -0.00433 -0.01957 4.63601 R15 4.50697 -0.00010 -0.01455 -0.00120 -0.01575 4.49122 R16 4.65553 -0.00021 -0.01526 -0.00432 -0.01955 4.63597 R17 4.50698 -0.00010 -0.01454 -0.00120 -0.01574 4.49124 R18 2.05898 0.00018 0.00109 -0.00076 0.00030 2.05928 R19 2.05662 0.00011 0.00017 0.00002 0.00018 2.05680 R20 2.65703 0.00031 0.00179 0.00035 0.00214 2.65917 R21 2.65702 0.00031 0.00178 0.00034 0.00213 2.65915 R22 2.06090 0.00004 -0.00009 -0.00003 -0.00012 2.06078 R23 2.05898 0.00018 0.00109 -0.00076 0.00030 2.05928 R24 2.05662 0.00011 0.00017 0.00002 0.00018 2.05680 A1 1.96548 0.00002 -0.00020 -0.00062 -0.00078 1.96471 A2 2.06356 0.00008 -0.00191 0.00046 -0.00142 2.06214 A3 1.55140 -0.00024 0.00080 -0.00153 -0.00075 1.55065 A4 1.51847 -0.00007 0.00074 -0.00073 -0.00001 1.51846 A5 2.06110 -0.00004 -0.00144 -0.00029 -0.00171 2.05940 A6 1.44921 0.00000 0.00123 0.00059 0.00181 1.45102 A7 2.16482 0.00003 0.00375 0.00073 0.00449 2.16932 A8 1.80407 0.00004 0.00168 0.00093 0.00262 1.80669 A9 2.24983 0.00012 0.00331 0.00132 0.00466 2.25449 A10 1.60765 -0.00004 0.00042 0.00078 0.00121 1.60886 A11 0.76540 0.00009 0.00282 0.00020 0.00304 0.76844 A12 2.09912 -0.00013 -0.00212 -0.00100 -0.00312 2.09599 A13 2.05156 0.00007 0.00092 0.00027 0.00118 2.05274 A14 2.05156 0.00007 0.00092 0.00027 0.00118 2.05274 A15 2.06357 0.00008 -0.00190 0.00046 -0.00141 2.06216 A16 2.06111 -0.00004 -0.00144 -0.00028 -0.00171 2.05940 A17 1.80407 0.00004 0.00167 0.00092 0.00260 1.80667 A18 2.24982 0.00012 0.00330 0.00131 0.00464 2.25446 A19 1.60765 -0.00004 0.00040 0.00077 0.00118 1.60883 A20 1.96550 0.00002 -0.00020 -0.00062 -0.00078 1.96472 A21 1.55137 -0.00024 0.00079 -0.00153 -0.00076 1.55062 A22 1.51843 -0.00007 0.00075 -0.00072 0.00001 1.51844 A23 1.44920 0.00000 0.00125 0.00059 0.00182 1.45102 A24 2.16481 0.00003 0.00376 0.00072 0.00449 2.16930 A25 0.76539 0.00009 0.00282 0.00020 0.00304 0.76843 A26 1.80408 0.00004 0.00168 0.00093 0.00261 1.80669 A27 0.76539 0.00009 0.00282 0.00020 0.00304 0.76844 A28 1.55138 -0.00024 0.00081 -0.00152 -0.00074 1.55064 A29 1.44922 0.00000 0.00124 0.00059 0.00181 1.45102 A30 2.24983 0.00012 0.00331 0.00132 0.00466 2.25449 A31 1.51844 -0.00007 0.00074 -0.00072 0.00000 1.51844 A32 2.16483 0.00003 0.00375 0.00073 0.00449 2.16932 A33 1.60765 -0.00004 0.00042 0.00078 0.00121 1.60886 A34 1.96550 0.00002 -0.00021 -0.00063 -0.00078 1.96471 A35 2.06356 0.00008 -0.00191 0.00046 -0.00142 2.06214 A36 2.06110 -0.00004 -0.00144 -0.00029 -0.00171 2.05940 A37 2.09912 -0.00013 -0.00212 -0.00100 -0.00312 2.09599 A38 2.05156 0.00007 0.00092 0.00027 0.00118 2.05274 A39 2.05156 0.00007 0.00092 0.00027 0.00118 2.05274 A40 1.80407 0.00004 0.00167 0.00093 0.00260 1.80667 A41 0.76540 0.00009 0.00282 0.00020 0.00303 0.76843 A42 2.24983 0.00012 0.00330 0.00131 0.00464 2.25447 A43 1.55140 -0.00024 0.00079 -0.00153 -0.00076 1.55063 A44 1.44919 0.00000 0.00124 0.00059 0.00182 1.45101 A45 1.60765 -0.00004 0.00040 0.00077 0.00118 1.60884 A46 1.51846 -0.00007 0.00075 -0.00073 0.00000 1.51846 A47 2.16481 0.00003 0.00375 0.00072 0.00448 2.16929 A48 2.06357 0.00008 -0.00190 0.00046 -0.00141 2.06216 A49 2.06111 -0.00004 -0.00144 -0.00028 -0.00170 2.05941 A50 1.96549 0.00002 -0.00020 -0.00062 -0.00077 1.96472 D1 -3.10651 0.00010 0.00009 0.00166 0.00172 -3.10479 D2 -0.39639 0.00014 -0.00043 0.00058 0.00013 -0.39626 D3 0.70907 -0.00001 0.00534 0.00259 0.00793 0.71701 D4 -2.86399 0.00003 0.00482 0.00151 0.00634 -2.85765 D5 -1.14419 0.00001 0.00228 0.00135 0.00362 -1.14057 D6 1.56593 0.00005 0.00176 0.00027 0.00203 1.56796 D7 -1.11866 -0.00007 0.00236 0.00098 0.00333 -1.11534 D8 1.59145 -0.00003 0.00184 -0.00010 0.00174 1.59319 D9 -1.57533 0.00001 0.00108 0.00126 0.00233 -1.57300 D10 1.13479 0.00004 0.00056 0.00018 0.00074 1.13553 D11 0.94099 0.00010 0.00082 0.00026 0.00107 0.94206 D12 3.10645 -0.00010 -0.00008 -0.00166 -0.00171 3.10474 D13 -0.70907 0.00001 -0.00532 -0.00258 -0.00791 -0.71698 D14 1.14418 -0.00001 -0.00227 -0.00135 -0.00361 1.14056 D15 1.11865 0.00007 -0.00233 -0.00098 -0.00330 1.11535 D16 1.57532 -0.00001 -0.00108 -0.00126 -0.00233 1.57299 D17 0.39633 -0.00014 0.00044 -0.00058 -0.00012 0.39621 D18 2.86400 -0.00003 -0.00480 -0.00150 -0.00632 2.85767 D19 -1.56594 -0.00005 -0.00175 -0.00027 -0.00202 -1.56796 D20 -1.59146 0.00003 -0.00181 0.00010 -0.00171 -1.59318 D21 -1.13480 -0.00004 -0.00056 -0.00018 -0.00074 -1.13554 D22 -0.94097 -0.00010 -0.00085 -0.00026 -0.00110 -0.94207 D23 -1.14419 0.00001 0.00228 0.00135 0.00363 -1.14056 D24 1.56593 0.00005 0.00176 0.00027 0.00203 1.56797 D25 -1.11867 -0.00007 0.00236 0.00098 0.00333 -1.11534 D26 1.59145 -0.00003 0.00184 -0.00010 0.00174 1.59320 D27 -1.57533 0.00001 0.00109 0.00126 0.00233 -1.57300 D28 1.13480 0.00004 0.00057 0.00018 0.00074 1.13554 D29 -3.10648 0.00010 0.00008 0.00166 0.00171 -3.10476 D30 -0.39635 0.00014 -0.00044 0.00057 0.00012 -0.39623 D31 0.70908 -0.00001 0.00534 0.00259 0.00794 0.71701 D32 -2.86399 0.00003 0.00482 0.00151 0.00635 -2.85764 D33 1.14418 -0.00001 -0.00227 -0.00135 -0.00362 1.14056 D34 1.11865 0.00007 -0.00233 -0.00098 -0.00331 1.11534 D35 1.57531 -0.00001 -0.00108 -0.00126 -0.00233 1.57298 D36 3.10648 -0.00010 -0.00008 -0.00167 -0.00172 3.10476 D37 -0.70907 0.00001 -0.00532 -0.00258 -0.00791 -0.71698 D38 -1.56595 -0.00005 -0.00175 -0.00027 -0.00202 -1.56797 D39 -1.59148 0.00003 -0.00181 0.00010 -0.00171 -1.59319 D40 -1.13481 -0.00004 -0.00056 -0.00018 -0.00074 -1.13555 D41 0.39636 -0.00014 0.00044 -0.00058 -0.00013 0.39623 D42 2.86400 -0.00003 -0.00480 -0.00150 -0.00632 2.85768 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.011185 0.001800 NO RMS Displacement 0.003143 0.001200 NO Predicted change in Energy=-6.497400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954647 -1.219382 0.247368 2 1 0 -1.316453 -2.144335 -0.201028 3 1 0 -0.825165 -1.300299 1.325017 4 6 0 -1.428947 -0.000267 -0.271214 5 6 0 -0.955136 1.219022 0.247375 6 1 0 -1.812661 -0.000341 -1.291994 7 1 0 -1.317263 2.143844 -0.201031 8 1 0 -0.825664 1.299981 1.325021 9 6 0 0.955110 -1.219019 -0.247360 10 1 0 1.317252 -2.143833 0.201053 11 1 0 0.825663 -1.299993 -1.325009 12 6 0 1.428946 0.000278 0.271215 13 6 0 0.954669 1.219385 -0.247379 14 1 0 1.812667 0.000356 1.291993 15 1 0 1.316463 2.144347 0.201008 16 1 0 0.825155 1.300289 -1.325024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089726 0.000000 3 H 1.088412 1.811788 0.000000 4 C 1.407170 2.148164 2.145364 0.000000 5 C 2.438404 3.412299 2.743206 1.407160 0.000000 6 H 2.142868 2.456246 3.084442 1.090518 2.142861 7 H 3.412306 4.288179 3.799091 2.148165 1.089724 8 H 2.743203 3.799081 2.600280 2.145359 1.088411 9 C 1.972797 2.453233 2.376627 2.677621 3.136534 10 H 2.453218 2.664220 2.562186 3.515610 4.058902 11 H 2.376630 2.562207 3.122158 2.807674 3.462524 12 C 2.677621 3.515621 2.807671 2.908914 2.677640 13 C 3.136534 4.058911 3.462520 2.677638 1.972850 14 H 3.199535 4.076788 2.941250 3.598843 3.199547 15 H 4.058911 5.048433 4.208985 3.515628 2.453271 16 H 3.462493 4.208954 4.063168 2.807657 2.376654 6 7 8 9 10 6 H 0.000000 7 H 2.456247 0.000000 8 H 3.084440 1.811797 0.000000 9 C 3.199530 4.058900 3.462500 0.000000 10 H 4.076776 5.048416 4.208948 1.089725 0.000000 11 H 2.941248 4.208975 4.063177 1.088411 1.811791 12 C 3.598839 3.515616 2.807669 1.407170 2.148164 13 C 3.199542 2.453252 2.376662 2.438405 3.412300 14 H 4.451965 4.076778 2.941242 2.142869 2.456243 15 H 4.076783 2.664235 2.562239 3.412308 4.288180 16 H 2.941225 2.562207 3.122170 2.743203 3.799085 11 12 13 14 15 11 H 0.000000 12 C 2.145363 0.000000 13 C 2.743209 1.407161 0.000000 14 H 3.084441 1.090518 2.142862 0.000000 15 H 3.799091 2.148166 1.089725 2.456250 0.000000 16 H 2.600283 2.145361 1.088411 3.084442 1.811792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953146 1.219181 -0.254067 2 1 0 -1.318291 2.144055 0.191777 3 1 0 -0.816111 1.300129 -1.330779 4 6 0 -1.430817 -0.000037 0.261167 5 6 0 -0.953112 -1.219223 -0.254083 6 1 0 -1.821695 -0.000049 1.279225 7 1 0 -1.318184 -2.144124 0.191765 8 1 0 -0.816054 -1.300151 -1.330792 9 6 0 0.953088 1.219225 0.254069 10 1 0 1.318174 2.144118 -0.191786 11 1 0 0.816054 1.300168 1.330781 12 6 0 1.430818 0.000032 -0.261166 13 6 0 0.953169 -1.219179 0.254079 14 1 0 1.821702 0.000039 -1.279222 15 1 0 1.318303 -2.144062 -0.191756 16 1 0 0.816103 -1.300115 1.330788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5123254 4.0612112 2.4552768 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.5099995618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19751055. SCF Done: E(RB3LYP) = -234.556973305 A.U. after 12 cycles Convg = 0.8500D-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 0.000035112 0.000216497 -0.000044602 2 1 0.000313076 -0.000188840 -0.000043373 3 1 -0.000018721 -0.000040777 0.000061318 4 6 -0.000133963 0.000001262 0.000056793 5 6 0.000029562 -0.000217804 -0.000044874 6 1 -0.000075898 -0.000000008 0.000010493 7 1 0.000311665 0.000189079 -0.000042861 8 1 -0.000017567 0.000041499 0.000061093 9 6 -0.000036182 0.000216249 0.000045607 10 1 -0.000311884 -0.000189128 0.000042585 11 1 0.000018555 -0.000041181 -0.000061506 12 6 0.000133850 0.000002021 -0.000056888 13 6 -0.000028331 -0.000218626 0.000044004 14 1 0.000075734 0.000000051 -0.000010598 15 1 -0.000312963 0.000188704 0.000043730 16 1 0.000017955 0.000041004 -0.000060921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313076 RMS 0.000130610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000212776 RMS 0.000066285 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.60D-05 DEPred=-6.50D-06 R= 4.00D+00 SS= 1.41D+00 RLast= 6.70D-02 DXNew= 6.9362D-01 2.0095D-01 Trust test= 4.00D+00 RLast= 6.70D-02 DXMaxT set to 4.12D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00442 0.01719 0.02286 0.02883 0.03147 Eigenvalues --- 0.03232 0.04927 0.05063 0.05384 0.05408 Eigenvalues --- 0.05773 0.06468 0.06702 0.06835 0.07892 Eigenvalues --- 0.10043 0.10816 0.10856 0.12473 0.13860 Eigenvalues --- 0.13968 0.14231 0.14867 0.14909 0.15120 Eigenvalues --- 0.15318 0.15716 0.18110 0.28357 0.28367 Eigenvalues --- 0.30719 0.30938 0.31868 0.32265 0.32332 Eigenvalues --- 0.33734 0.36497 0.37361 0.41766 0.44812 Eigenvalues --- 0.47437 0.52614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.90315907D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25701 -1.97551 1.41293 -0.69842 0.00399 Iteration 1 RMS(Cart)= 0.00208903 RMS(Int)= 0.00001068 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000987 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05928 0.00010 0.00035 -0.00004 0.00032 2.05961 R2 2.05680 0.00006 0.00034 -0.00012 0.00022 2.05702 R3 2.65917 0.00003 0.00109 -0.00027 0.00081 2.65998 R4 3.72805 0.00001 -0.00814 -0.00095 -0.00909 3.71896 R5 4.63591 -0.00010 -0.01016 -0.00174 -0.01191 4.62400 R6 4.49118 0.00000 -0.00513 -0.00033 -0.00546 4.48572 R7 4.63594 -0.00010 -0.01018 -0.00174 -0.01193 4.62401 R8 4.49117 0.00000 -0.00514 -0.00033 -0.00546 4.48571 R9 2.65915 0.00003 0.00108 -0.00028 0.00080 2.65995 R10 2.06078 0.00002 0.00009 -0.00015 -0.00006 2.06072 R11 2.05928 0.00010 0.00035 -0.00004 0.00032 2.05960 R12 2.05680 0.00006 0.00034 -0.00012 0.00022 2.05702 R13 3.72815 0.00002 -0.00811 -0.00091 -0.00901 3.71914 R14 4.63601 -0.00010 -0.01015 -0.00171 -0.01187 4.62414 R15 4.49122 0.00000 -0.00512 -0.00031 -0.00543 4.48580 R16 4.63597 -0.00010 -0.01013 -0.00171 -0.01185 4.62413 R17 4.49124 0.00000 -0.00511 -0.00031 -0.00543 4.48581 R18 2.05928 0.00010 0.00035 -0.00004 0.00032 2.05961 R19 2.05680 0.00006 0.00034 -0.00012 0.00022 2.05702 R20 2.65917 0.00003 0.00109 -0.00027 0.00081 2.65998 R21 2.65915 0.00003 0.00108 -0.00028 0.00080 2.65995 R22 2.06078 0.00002 0.00009 -0.00015 -0.00006 2.06072 R23 2.05928 0.00010 0.00035 -0.00004 0.00032 2.05960 R24 2.05680 0.00006 0.00034 -0.00012 0.00022 2.05702 A1 1.96471 -0.00005 -0.00022 -0.00058 -0.00082 1.96388 A2 2.06214 0.00012 0.00049 0.00060 0.00107 2.06321 A3 1.55065 -0.00021 -0.00327 -0.00075 -0.00401 1.54663 A4 1.51846 -0.00006 -0.00149 -0.00060 -0.00208 1.51638 A5 2.05940 -0.00001 -0.00096 0.00009 -0.00089 2.05851 A6 1.45102 0.00000 0.00091 0.00009 0.00101 1.45202 A7 2.16932 -0.00001 0.00183 0.00025 0.00207 2.17139 A8 1.80669 0.00004 0.00184 -0.00003 0.00181 1.80850 A9 2.25449 0.00009 0.00323 0.00020 0.00342 2.25791 A10 1.60886 0.00001 0.00089 0.00028 0.00118 1.61004 A11 0.76844 0.00003 0.00149 0.00001 0.00148 0.76992 A12 2.09599 -0.00006 -0.00254 0.00048 -0.00208 2.09391 A13 2.05274 0.00003 0.00113 -0.00038 0.00073 2.05347 A14 2.05274 0.00003 0.00113 -0.00038 0.00073 2.05348 A15 2.06216 0.00012 0.00049 0.00061 0.00108 2.06323 A16 2.05940 0.00000 -0.00096 0.00010 -0.00088 2.05852 A17 1.80667 0.00004 0.00182 -0.00003 0.00179 1.80846 A18 2.25446 0.00009 0.00322 0.00019 0.00340 2.25786 A19 1.60883 0.00001 0.00088 0.00027 0.00116 1.61000 A20 1.96472 -0.00006 -0.00022 -0.00058 -0.00082 1.96390 A21 1.55062 -0.00021 -0.00327 -0.00075 -0.00401 1.54661 A22 1.51844 -0.00006 -0.00147 -0.00060 -0.00206 1.51638 A23 1.45102 0.00000 0.00091 0.00008 0.00099 1.45201 A24 2.16930 -0.00001 0.00182 0.00024 0.00205 2.17135 A25 0.76843 0.00003 0.00149 0.00000 0.00148 0.76990 A26 1.80669 0.00004 0.00183 -0.00003 0.00181 1.80850 A27 0.76844 0.00003 0.00149 0.00001 0.00148 0.76992 A28 1.55064 -0.00021 -0.00326 -0.00075 -0.00400 1.54663 A29 1.45102 0.00000 0.00091 0.00009 0.00100 1.45203 A30 2.25449 0.00009 0.00323 0.00020 0.00342 2.25791 A31 1.51844 -0.00006 -0.00147 -0.00059 -0.00206 1.51638 A32 2.16932 -0.00001 0.00183 0.00025 0.00207 2.17139 A33 1.60886 0.00001 0.00089 0.00028 0.00118 1.61004 A34 1.96471 -0.00006 -0.00023 -0.00058 -0.00083 1.96388 A35 2.06214 0.00012 0.00048 0.00060 0.00107 2.06321 A36 2.05940 0.00000 -0.00097 0.00010 -0.00089 2.05851 A37 2.09599 -0.00006 -0.00254 0.00048 -0.00208 2.09391 A38 2.05274 0.00003 0.00113 -0.00038 0.00073 2.05347 A39 2.05274 0.00003 0.00113 -0.00038 0.00073 2.05348 A40 1.80667 0.00004 0.00183 -0.00004 0.00179 1.80846 A41 0.76843 0.00003 0.00148 0.00000 0.00147 0.76990 A42 2.25447 0.00009 0.00322 0.00019 0.00340 2.25786 A43 1.55063 -0.00021 -0.00328 -0.00075 -0.00402 1.54661 A44 1.45101 0.00000 0.00091 0.00008 0.00100 1.45200 A45 1.60884 0.00001 0.00088 0.00027 0.00116 1.61000 A46 1.51846 -0.00006 -0.00149 -0.00060 -0.00208 1.51639 A47 2.16929 -0.00001 0.00182 0.00024 0.00205 2.17134 A48 2.06216 0.00012 0.00049 0.00061 0.00108 2.06323 A49 2.05941 0.00000 -0.00096 0.00010 -0.00088 2.05852 A50 1.96472 -0.00005 -0.00022 -0.00058 -0.00082 1.96390 D1 -3.10479 0.00010 0.00321 0.00058 0.00379 -3.10100 D2 -0.39626 0.00008 0.00267 -0.00023 0.00245 -0.39381 D3 0.71701 0.00003 0.00446 0.00062 0.00507 0.72208 D4 -2.85765 0.00001 0.00392 -0.00018 0.00373 -2.85392 D5 -1.14057 0.00004 0.00234 0.00019 0.00252 -1.13805 D6 1.56796 0.00002 0.00180 -0.00062 0.00118 1.56914 D7 -1.11534 -0.00003 0.00156 0.00025 0.00181 -1.11353 D8 1.59319 -0.00005 0.00102 -0.00056 0.00046 1.59366 D9 -1.57300 0.00003 0.00202 0.00006 0.00208 -1.57092 D10 1.13553 0.00001 0.00148 -0.00075 0.00074 1.13627 D11 0.94206 0.00003 0.00117 -0.00051 0.00065 0.94271 D12 3.10474 -0.00010 -0.00320 -0.00058 -0.00379 3.10095 D13 -0.71698 -0.00003 -0.00444 -0.00061 -0.00505 -0.72204 D14 1.14056 -0.00004 -0.00234 -0.00019 -0.00253 1.13803 D15 1.11535 0.00003 -0.00156 -0.00026 -0.00181 1.11354 D16 1.57299 -0.00003 -0.00203 -0.00006 -0.00209 1.57089 D17 0.39621 -0.00008 -0.00266 0.00022 -0.00245 0.39376 D18 2.85767 -0.00001 -0.00391 0.00019 -0.00371 2.85396 D19 -1.56796 -0.00002 -0.00180 0.00061 -0.00119 -1.56915 D20 -1.59318 0.00005 -0.00102 0.00055 -0.00047 -1.59365 D21 -1.13554 -0.00001 -0.00149 0.00074 -0.00075 -1.13629 D22 -0.94207 -0.00004 -0.00117 0.00051 -0.00065 -0.94272 D23 -1.14056 0.00004 0.00234 0.00018 0.00252 -1.13804 D24 1.56797 0.00002 0.00180 -0.00062 0.00118 1.56915 D25 -1.11534 -0.00003 0.00157 0.00025 0.00181 -1.11353 D26 1.59320 -0.00005 0.00103 -0.00056 0.00047 1.59366 D27 -1.57300 0.00003 0.00203 0.00005 0.00208 -1.57091 D28 1.13554 0.00001 0.00149 -0.00075 0.00074 1.13627 D29 -3.10476 0.00010 0.00319 0.00057 0.00377 -3.10099 D30 -0.39623 0.00007 0.00265 -0.00023 0.00243 -0.39380 D31 0.71701 0.00003 0.00446 0.00062 0.00507 0.72209 D32 -2.85764 0.00001 0.00392 -0.00018 0.00373 -2.85391 D33 1.14056 -0.00004 -0.00234 -0.00019 -0.00253 1.13803 D34 1.11534 0.00003 -0.00156 -0.00025 -0.00181 1.11353 D35 1.57298 -0.00003 -0.00203 -0.00006 -0.00209 1.57089 D36 3.10476 -0.00010 -0.00321 -0.00059 -0.00381 3.10096 D37 -0.71698 -0.00003 -0.00445 -0.00061 -0.00505 -0.72203 D38 -1.56797 -0.00002 -0.00180 0.00061 -0.00119 -1.56915 D39 -1.59319 0.00005 -0.00102 0.00055 -0.00047 -1.59366 D40 -1.13555 -0.00001 -0.00149 0.00074 -0.00075 -1.13630 D41 0.39623 -0.00008 -0.00267 0.00022 -0.00246 0.39377 D42 2.85768 -0.00001 -0.00390 0.00019 -0.00371 2.85397 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.009478 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy=-3.588632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952346 -1.219018 0.246669 2 1 0 -1.311437 -2.145258 -0.201669 3 1 0 -0.824557 -1.299725 1.324655 4 6 0 -1.429161 -0.000265 -0.271624 5 6 0 -0.952852 1.218663 0.246679 6 1 0 -1.814797 -0.000340 -1.291646 7 1 0 -1.312272 2.144774 -0.201659 8 1 0 -0.825052 1.299408 1.324660 9 6 0 0.952807 -1.218660 -0.246659 10 1 0 1.312247 -2.144760 0.201689 11 1 0 0.825052 -1.299425 -1.324644 12 6 0 1.429160 0.000278 0.271624 13 6 0 0.952387 1.219021 -0.246685 14 1 0 1.814801 0.000357 1.291644 15 1 0 1.311462 2.145272 0.201642 16 1 0 0.824548 1.299710 -1.324665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089897 0.000000 3 H 1.088529 1.811530 0.000000 4 C 1.407600 2.149360 2.145285 0.000000 5 C 2.437681 3.412560 2.742402 1.407584 0.000000 6 H 2.143691 2.458068 3.084479 1.090486 2.143680 7 H 3.412571 4.290033 3.798957 2.149361 1.089896 8 H 2.742396 3.798944 2.599134 2.145278 1.088528 9 C 1.967989 2.446918 2.373736 2.675608 3.132964 10 H 2.446918 2.654509 2.557551 3.512578 4.055282 11 H 2.373739 2.557556 3.120896 2.806803 3.459880 12 C 2.675608 3.512578 2.806799 2.909487 2.675643 13 C 3.132960 4.055281 3.459873 2.675640 1.968082 14 H 3.199367 4.075170 2.942365 3.600986 3.199394 15 H 4.055280 5.044889 4.206155 3.512594 2.446988 16 H 3.459832 4.206110 4.061466 2.806783 2.373782 6 7 8 9 10 6 H 0.000000 7 H 2.458072 0.000000 8 H 3.084476 1.811539 0.000000 9 C 3.199365 4.055280 3.459840 0.000000 10 H 4.075168 5.044888 4.206116 1.089897 0.000000 11 H 2.942366 4.206158 4.061476 1.088529 1.811531 12 C 3.600982 3.512593 2.806795 1.407601 2.149360 13 C 3.199390 2.446984 2.373790 2.437681 3.412559 14 H 4.455039 4.075177 2.942355 2.143692 2.458066 15 H 4.075175 2.654549 2.557606 3.412572 4.290032 16 H 2.942339 2.557591 3.120914 2.742396 3.798945 11 12 13 14 15 11 H 0.000000 12 C 2.145285 0.000000 13 C 2.742404 1.407584 0.000000 14 H 3.084478 1.090486 2.143679 0.000000 15 H 3.798958 2.149361 1.089896 2.458072 0.000000 16 H 2.599136 2.145279 1.088528 3.084477 1.811538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950548 1.218868 -0.254237 2 1 0 -1.313345 2.145049 0.191232 3 1 0 -0.814198 1.299600 -1.331171 4 6 0 -1.431276 0.000037 0.260244 5 6 0 -0.950662 -1.218813 -0.254255 6 1 0 -1.825017 0.000046 1.277165 7 1 0 -1.313489 -2.144983 0.191207 8 1 0 -0.814276 -1.299534 -1.331185 9 6 0 0.950618 1.218815 0.254236 10 1 0 1.313467 2.144974 -0.191235 11 1 0 0.814277 1.299556 1.331171 12 6 0 1.431277 -0.000044 -0.260243 13 6 0 0.950591 -1.218866 0.254254 14 1 0 1.825023 -0.000058 -1.277162 15 1 0 1.313370 -2.145058 -0.191203 16 1 0 0.814190 -1.299579 1.331183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5142229 4.0694698 2.4585026 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.6041098693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19751055. SCF Done: E(RB3LYP) = -234.556981966 A.U. after 8 cycles Convg = 0.6379D-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 -0.000048028 0.000132931 -0.000062493 2 1 0.000095585 -0.000026094 0.000018553 3 1 0.000004048 -0.000050113 0.000015881 4 6 -0.000075395 0.000003208 0.000129906 5 6 -0.000059935 -0.000136523 -0.000061531 6 1 0.000061006 0.000000009 -0.000037041 7 1 0.000095511 0.000025982 0.000018181 8 1 0.000005843 0.000050623 0.000015314 9 6 0.000048014 0.000133171 0.000062718 10 1 -0.000095503 -0.000026194 -0.000018698 11 1 -0.000004307 -0.000050215 -0.000015881 12 6 0.000075332 0.000002912 -0.000129813 13 6 0.000059955 -0.000136129 0.000061032 14 1 -0.000061024 -0.000000020 0.000037155 15 1 -0.000095709 0.000025952 -0.000017975 16 1 -0.000005392 0.000050500 -0.000015308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136523 RMS 0.000065645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000067705 RMS 0.000024237 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.66D-06 DEPred=-3.59D-06 R= 2.41D+00 SS= 1.41D+00 RLast= 3.68D-02 DXNew= 6.9362D-01 1.1036D-01 Trust test= 2.41D+00 RLast= 3.68D-02 DXMaxT set to 4.12D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00434 0.01702 0.02287 0.02985 0.03149 Eigenvalues --- 0.03230 0.03752 0.05055 0.05377 0.05413 Eigenvalues --- 0.05768 0.06247 0.06472 0.06702 0.07887 Eigenvalues --- 0.10020 0.10696 0.10784 0.10825 0.13840 Eigenvalues --- 0.13955 0.14217 0.14730 0.14896 0.15111 Eigenvalues --- 0.15312 0.15715 0.18100 0.28333 0.28343 Eigenvalues --- 0.30704 0.30928 0.31498 0.31883 0.32344 Eigenvalues --- 0.33426 0.36497 0.36899 0.41779 0.44803 Eigenvalues --- 0.47437 0.52379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.33757268D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64481 -1.18830 0.78652 -0.45650 0.21346 Iteration 1 RMS(Cart)= 0.00050626 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05961 0.00000 0.00004 -0.00008 -0.00004 2.05956 R2 2.05702 0.00002 0.00001 0.00009 0.00009 2.05712 R3 2.65998 -0.00006 -0.00007 -0.00003 -0.00010 2.65988 R4 3.71896 0.00002 -0.00073 -0.00019 -0.00092 3.71804 R5 4.62400 -0.00003 -0.00208 -0.00047 -0.00255 4.62146 R6 4.48572 0.00001 -0.00012 -0.00025 -0.00037 4.48535 R7 4.62401 -0.00003 -0.00209 -0.00047 -0.00255 4.62145 R8 4.48571 0.00001 -0.00012 -0.00025 -0.00036 4.48535 R9 2.65995 -0.00007 -0.00008 -0.00004 -0.00012 2.65983 R10 2.06072 0.00001 -0.00006 0.00010 0.00004 2.06076 R11 2.05960 -0.00001 0.00004 -0.00008 -0.00004 2.05956 R12 2.05702 0.00002 0.00001 0.00009 0.00009 2.05711 R13 3.71914 0.00002 -0.00070 -0.00014 -0.00083 3.71830 R14 4.62414 -0.00003 -0.00206 -0.00043 -0.00249 4.62165 R15 4.48580 0.00001 -0.00010 -0.00022 -0.00032 4.48548 R16 4.62413 -0.00003 -0.00206 -0.00043 -0.00248 4.62165 R17 4.48581 0.00001 -0.00010 -0.00022 -0.00033 4.48549 R18 2.05961 0.00000 0.00004 -0.00008 -0.00004 2.05956 R19 2.05702 0.00002 0.00001 0.00009 0.00009 2.05712 R20 2.65998 -0.00006 -0.00007 -0.00003 -0.00010 2.65988 R21 2.65995 -0.00007 -0.00008 -0.00004 -0.00012 2.65983 R22 2.06072 0.00001 -0.00006 0.00010 0.00004 2.06076 R23 2.05960 -0.00001 0.00004 -0.00008 -0.00004 2.05956 R24 2.05702 0.00002 0.00001 0.00009 0.00009 2.05711 A1 1.96388 -0.00005 -0.00041 -0.00006 -0.00047 1.96342 A2 2.06321 0.00004 0.00062 -0.00005 0.00059 2.06379 A3 1.54663 -0.00005 -0.00128 -0.00015 -0.00143 1.54521 A4 1.51638 -0.00003 -0.00076 -0.00023 -0.00099 1.51539 A5 2.05851 0.00003 -0.00008 0.00023 0.00016 2.05867 A6 1.45202 -0.00001 0.00018 -0.00015 0.00002 1.45204 A7 2.17139 -0.00001 0.00027 -0.00004 0.00023 2.17162 A8 1.80850 0.00001 0.00029 0.00002 0.00031 1.80880 A9 2.25791 0.00001 0.00062 0.00007 0.00068 2.25859 A10 1.61004 0.00002 0.00038 0.00001 0.00039 1.61042 A11 0.76992 -0.00001 0.00011 0.00005 0.00016 0.77008 A12 2.09391 0.00000 -0.00013 -0.00016 -0.00029 2.09362 A13 2.05347 -0.00001 -0.00007 -0.00003 -0.00010 2.05338 A14 2.05348 -0.00001 -0.00007 -0.00003 -0.00009 2.05338 A15 2.06323 0.00004 0.00063 -0.00004 0.00060 2.06383 A16 2.05852 0.00003 -0.00007 0.00024 0.00017 2.05870 A17 1.80846 0.00001 0.00029 0.00001 0.00030 1.80876 A18 2.25786 0.00001 0.00061 0.00005 0.00067 2.25852 A19 1.61000 0.00002 0.00037 0.00001 0.00038 1.61038 A20 1.96390 -0.00005 -0.00041 -0.00005 -0.00046 1.96344 A21 1.54661 -0.00005 -0.00127 -0.00015 -0.00142 1.54519 A22 1.51638 -0.00003 -0.00076 -0.00023 -0.00100 1.51538 A23 1.45201 -0.00002 0.00017 -0.00017 0.00000 1.45201 A24 2.17135 -0.00001 0.00026 -0.00006 0.00020 2.17156 A25 0.76990 -0.00001 0.00010 0.00005 0.00015 0.77006 A26 1.80850 0.00001 0.00029 0.00002 0.00031 1.80880 A27 0.76992 -0.00001 0.00011 0.00005 0.00016 0.77008 A28 1.54663 -0.00005 -0.00127 -0.00015 -0.00142 1.54521 A29 1.45203 -0.00001 0.00018 -0.00015 0.00002 1.45205 A30 2.25791 0.00001 0.00062 0.00007 0.00068 2.25859 A31 1.51638 -0.00003 -0.00076 -0.00023 -0.00099 1.51539 A32 2.17139 -0.00001 0.00027 -0.00004 0.00023 2.17162 A33 1.61004 0.00002 0.00038 0.00002 0.00039 1.61042 A34 1.96388 -0.00005 -0.00041 -0.00006 -0.00047 1.96342 A35 2.06321 0.00004 0.00062 -0.00004 0.00059 2.06379 A36 2.05851 0.00003 -0.00008 0.00024 0.00016 2.05867 A37 2.09391 0.00000 -0.00013 -0.00017 -0.00029 2.09362 A38 2.05347 -0.00001 -0.00007 -0.00003 -0.00010 2.05338 A39 2.05348 -0.00001 -0.00007 -0.00003 -0.00009 2.05338 A40 1.80846 0.00001 0.00029 0.00001 0.00029 1.80876 A41 0.76990 -0.00001 0.00010 0.00005 0.00015 0.77005 A42 2.25786 0.00001 0.00061 0.00005 0.00066 2.25853 A43 1.54661 -0.00005 -0.00128 -0.00015 -0.00143 1.54519 A44 1.45200 -0.00002 0.00017 -0.00016 0.00001 1.45201 A45 1.61000 0.00002 0.00037 0.00001 0.00038 1.61038 A46 1.51639 -0.00003 -0.00076 -0.00024 -0.00100 1.51538 A47 2.17134 -0.00001 0.00026 -0.00006 0.00021 2.17155 A48 2.06323 0.00004 0.00063 -0.00004 0.00060 2.06383 A49 2.05852 0.00003 -0.00007 0.00024 0.00017 2.05870 A50 1.96390 -0.00005 -0.00041 -0.00005 -0.00046 1.96344 D1 -3.10100 0.00003 0.00112 0.00013 0.00125 -3.09975 D2 -0.39381 0.00000 0.00046 -0.00042 0.00003 -0.39378 D3 0.72208 0.00001 0.00104 -0.00004 0.00100 0.72308 D4 -2.85392 -0.00001 0.00038 -0.00059 -0.00021 -2.85413 D5 -1.13805 0.00001 0.00051 -0.00006 0.00045 -1.13760 D6 1.56914 -0.00001 -0.00015 -0.00061 -0.00076 1.56838 D7 -1.11353 0.00000 0.00037 -0.00010 0.00027 -1.11326 D8 1.59366 -0.00002 -0.00029 -0.00065 -0.00094 1.59272 D9 -1.57092 0.00000 0.00046 -0.00012 0.00034 -1.57058 D10 1.13627 -0.00002 -0.00020 -0.00067 -0.00087 1.13539 D11 0.94271 -0.00001 -0.00014 0.00018 0.00004 0.94275 D12 3.10095 -0.00003 -0.00112 -0.00015 -0.00127 3.09968 D13 -0.72204 -0.00001 -0.00103 0.00006 -0.00098 -0.72301 D14 1.13803 -0.00001 -0.00052 0.00005 -0.00046 1.13757 D15 1.11354 0.00000 -0.00038 0.00009 -0.00029 1.11324 D16 1.57089 0.00000 -0.00047 0.00011 -0.00035 1.57054 D17 0.39376 0.00000 -0.00046 0.00040 -0.00006 0.39371 D18 2.85396 0.00001 -0.00037 0.00061 0.00023 2.85420 D19 -1.56915 0.00001 0.00015 0.00060 0.00075 -1.56840 D20 -1.59365 0.00002 0.00029 0.00064 0.00092 -1.59273 D21 -1.13629 0.00002 0.00019 0.00066 0.00086 -1.13543 D22 -0.94272 0.00001 0.00014 -0.00017 -0.00003 -0.94276 D23 -1.13804 0.00001 0.00051 -0.00006 0.00045 -1.13759 D24 1.56915 -0.00001 -0.00015 -0.00061 -0.00077 1.56838 D25 -1.11353 0.00000 0.00037 -0.00010 0.00027 -1.11325 D26 1.59366 -0.00002 -0.00029 -0.00065 -0.00094 1.59272 D27 -1.57091 0.00000 0.00046 -0.00012 0.00034 -1.57058 D28 1.13627 -0.00002 -0.00020 -0.00067 -0.00088 1.13540 D29 -3.10099 0.00003 0.00111 0.00013 0.00124 -3.09975 D30 -0.39380 0.00000 0.00045 -0.00042 0.00003 -0.39378 D31 0.72209 0.00001 0.00104 -0.00005 0.00100 0.72308 D32 -2.85391 -0.00001 0.00038 -0.00060 -0.00022 -2.85413 D33 1.13803 -0.00001 -0.00052 0.00005 -0.00046 1.13757 D34 1.11353 0.00000 -0.00037 0.00009 -0.00029 1.11324 D35 1.57089 0.00000 -0.00047 0.00011 -0.00035 1.57054 D36 3.10096 -0.00003 -0.00113 -0.00015 -0.00127 3.09968 D37 -0.72203 -0.00001 -0.00103 0.00006 -0.00098 -0.72301 D38 -1.56915 0.00001 0.00015 0.00061 0.00075 -1.56840 D39 -1.59366 0.00002 0.00029 0.00064 0.00092 -1.59273 D40 -1.13630 0.00002 0.00020 0.00066 0.00086 -1.13544 D41 0.39377 0.00000 -0.00047 0.00040 -0.00006 0.39371 D42 2.85397 0.00001 -0.00037 0.00061 0.00023 2.85420 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002557 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-4.705477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952087 -1.218866 0.246697 2 1 0 -1.310084 -2.145482 -0.201683 3 1 0 -0.824457 -1.299936 1.324724 4 6 0 -1.429335 -0.000265 -0.271407 5 6 0 -0.952616 1.218511 0.246707 6 1 0 -1.814522 -0.000343 -1.291623 7 1 0 -1.310935 2.144999 -0.201678 8 1 0 -0.824957 1.299622 1.324726 9 6 0 0.952547 -1.218508 -0.246686 10 1 0 1.310896 -2.144985 0.201701 11 1 0 0.824950 -1.299636 -1.324713 12 6 0 1.429334 0.000278 0.271408 13 6 0 0.952153 1.218869 -0.246714 14 1 0 1.814525 0.000354 1.291623 15 1 0 1.310122 2.145496 0.201662 16 1 0 0.824456 1.299923 -1.324733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089874 0.000000 3 H 1.088579 1.811270 0.000000 4 C 1.407546 2.149660 2.145381 0.000000 5 C 2.437377 3.412519 2.742467 1.407521 0.000000 6 H 2.143600 2.458465 3.084550 1.090509 2.143582 7 H 3.412535 4.290481 3.799229 2.149659 1.089872 8 H 2.742460 3.799212 2.599559 2.145371 1.088577 9 C 1.967501 2.445569 2.373543 2.675460 3.132434 10 H 2.445571 2.651841 2.556370 3.511769 4.054457 11 H 2.373545 2.556369 3.120908 2.807066 3.459793 12 C 2.675460 3.511768 2.807064 2.909748 2.675516 13 C 3.132432 4.054454 3.459789 2.675514 1.967640 14 H 3.198829 4.074034 2.942121 3.600789 3.198878 15 H 4.054448 5.043874 4.205794 3.511795 2.445672 16 H 3.459739 4.205749 4.061749 2.807055 2.373612 6 7 8 9 10 6 H 0.000000 7 H 2.458469 0.000000 8 H 3.084547 1.811283 0.000000 9 C 3.198827 4.054449 3.459745 0.000000 10 H 4.074034 5.043875 4.205754 1.089874 0.000000 11 H 2.942121 4.205797 4.061756 1.088579 1.811270 12 C 3.600787 3.511796 2.807062 1.407546 2.149660 13 C 3.198875 2.445672 2.373618 2.437377 3.412519 14 H 4.454564 4.074058 2.942117 2.143601 2.458465 15 H 4.074055 2.651909 2.556430 3.412536 4.290481 16 H 2.942107 2.556423 3.120928 2.742460 3.799213 11 12 13 14 15 11 H 0.000000 12 C 2.145380 0.000000 13 C 2.742468 1.407521 0.000000 14 H 3.084549 1.090509 2.143582 0.000000 15 H 3.799230 2.149660 1.089872 2.458470 0.000000 16 H 2.599559 2.145372 1.088577 3.084547 1.811283 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950315 1.218710 -0.254192 2 1 0 -1.311991 2.145266 0.191353 3 1 0 -0.814204 1.299806 -1.331179 4 6 0 -1.431429 0.000028 0.260131 5 6 0 -0.950437 -1.218666 -0.254211 6 1 0 -1.824648 0.000038 1.277279 7 1 0 -1.312126 -2.145215 0.191332 8 1 0 -0.814270 -1.299752 -1.331190 9 6 0 0.950370 1.218669 0.254192 10 1 0 1.312089 2.145207 -0.191354 11 1 0 0.814265 1.299772 1.331179 12 6 0 1.431430 -0.000036 -0.260130 13 6 0 0.950382 -1.218708 0.254211 14 1 0 1.824652 -0.000044 -1.277277 15 1 0 1.312029 -2.145274 -0.191331 16 1 0 0.814204 -1.299788 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147594 4.0704241 2.4589716 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.6205841961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19751055. SCF Done: E(RB3LYP) = -234.556982815 A.U. after 7 cycles Convg = 0.6398D-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 -0.000002182 0.000022594 0.000010174 2 1 0.000014105 -0.000004853 -0.000005667 3 1 0.000011738 -0.000013348 -0.000002847 4 6 -0.000062606 0.000004687 0.000025880 5 6 -0.000020410 -0.000027793 0.000012196 6 1 0.000055296 -0.000000009 -0.000023973 7 1 0.000014401 0.000004729 -0.000006344 8 1 0.000014122 0.000013879 -0.000003645 9 6 0.000002431 0.000022780 -0.000010193 10 1 -0.000014247 -0.000004836 0.000005718 11 1 -0.000011933 -0.000013336 0.000002891 12 6 0.000062625 0.000004487 -0.000025823 13 6 0.000020082 -0.000027486 -0.000012352 14 1 -0.000055343 -0.000000046 0.000023973 15 1 -0.000014318 0.000004726 0.000006383 16 1 -0.000013760 0.000013824 0.000003627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062625 RMS 0.000021837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015603 RMS 0.000006789 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.49D-07 DEPred=-4.71D-07 R= 1.80D+00 Trust test= 1.80D+00 RLast= 8.12D-03 DXMaxT set to 4.12D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00412 0.01751 0.02287 0.02373 0.03148 Eigenvalues --- 0.03231 0.03241 0.05053 0.05374 0.05413 Eigenvalues --- 0.05765 0.06051 0.06470 0.06700 0.07882 Eigenvalues --- 0.10012 0.10779 0.10819 0.10895 0.13711 Eigenvalues --- 0.13831 0.13953 0.14210 0.14893 0.15108 Eigenvalues --- 0.15311 0.15476 0.18097 0.28331 0.28341 Eigenvalues --- 0.30704 0.30928 0.30962 0.31891 0.32350 Eigenvalues --- 0.33434 0.36497 0.36801 0.41782 0.44802 Eigenvalues --- 0.47437 0.51686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.12848519D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.72556 -0.93640 0.28501 -0.08643 0.01226 Iteration 1 RMS(Cart)= 0.00024214 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05956 0.00000 -0.00007 0.00007 0.00000 2.05956 R2 2.05712 0.00000 0.00004 -0.00002 0.00001 2.05713 R3 2.65988 0.00000 -0.00013 0.00009 -0.00004 2.65984 R4 3.71804 0.00000 0.00009 -0.00010 0.00000 3.71803 R5 4.62146 -0.00001 -0.00046 -0.00013 -0.00059 4.62087 R6 4.48535 0.00000 0.00007 -0.00005 0.00003 4.48538 R7 4.62145 -0.00001 -0.00046 -0.00013 -0.00059 4.62087 R8 4.48535 0.00000 0.00008 -0.00005 0.00003 4.48538 R9 2.65983 -0.00001 -0.00014 0.00007 -0.00007 2.65976 R10 2.06076 0.00000 0.00004 -0.00002 0.00002 2.06078 R11 2.05956 0.00000 -0.00007 0.00007 0.00000 2.05956 R12 2.05711 0.00000 0.00004 -0.00002 0.00001 2.05712 R13 3.71830 0.00001 0.00015 -0.00001 0.00014 3.71844 R14 4.62165 0.00000 -0.00042 -0.00006 -0.00048 4.62117 R15 4.48548 0.00000 0.00010 0.00000 0.00010 4.48557 R16 4.62165 0.00000 -0.00042 -0.00006 -0.00048 4.62117 R17 4.48549 0.00000 0.00010 0.00000 0.00009 4.48558 R18 2.05956 0.00000 -0.00007 0.00007 0.00000 2.05956 R19 2.05712 0.00000 0.00004 -0.00002 0.00001 2.05713 R20 2.65988 0.00000 -0.00013 0.00009 -0.00004 2.65984 R21 2.65983 -0.00001 -0.00014 0.00007 -0.00006 2.65976 R22 2.06076 0.00000 0.00004 -0.00002 0.00002 2.06078 R23 2.05956 0.00000 -0.00007 0.00007 0.00000 2.05956 R24 2.05711 0.00000 0.00004 -0.00002 0.00001 2.05712 A1 1.96342 -0.00001 -0.00018 0.00008 -0.00010 1.96331 A2 2.06379 0.00000 0.00017 -0.00006 0.00012 2.06391 A3 1.54521 0.00000 -0.00035 -0.00002 -0.00037 1.54483 A4 1.51539 -0.00001 -0.00035 -0.00006 -0.00042 1.51497 A5 2.05867 0.00001 0.00022 -0.00003 0.00019 2.05887 A6 1.45204 -0.00001 -0.00012 -0.00001 -0.00012 1.45192 A7 2.17162 0.00000 -0.00005 0.00003 -0.00002 2.17160 A8 1.80880 0.00000 -0.00002 0.00003 0.00001 1.80881 A9 2.25859 0.00000 0.00004 0.00007 0.00011 2.25870 A10 1.61042 0.00000 0.00007 0.00002 0.00009 1.61052 A11 0.77008 0.00000 -0.00002 0.00005 0.00003 0.77011 A12 2.09362 0.00001 0.00003 -0.00003 0.00000 2.09362 A13 2.05338 0.00000 -0.00013 -0.00006 -0.00018 2.05319 A14 2.05338 0.00000 -0.00013 -0.00005 -0.00018 2.05320 A15 2.06383 0.00000 0.00018 -0.00005 0.00013 2.06396 A16 2.05870 0.00001 0.00022 -0.00002 0.00021 2.05890 A17 1.80876 0.00000 -0.00003 0.00002 -0.00001 1.80875 A18 2.25852 0.00000 0.00003 0.00005 0.00008 2.25860 A19 1.61038 0.00000 0.00007 0.00001 0.00008 1.61046 A20 1.96344 -0.00001 -0.00017 0.00008 -0.00009 1.96335 A21 1.54519 -0.00001 -0.00035 -0.00003 -0.00038 1.54481 A22 1.51538 -0.00001 -0.00036 -0.00007 -0.00043 1.51496 A23 1.45201 -0.00001 -0.00013 -0.00002 -0.00015 1.45186 A24 2.17156 -0.00001 -0.00007 0.00001 -0.00006 2.17149 A25 0.77006 0.00000 -0.00002 0.00004 0.00002 0.77007 A26 1.80880 0.00000 -0.00002 0.00003 0.00001 1.80881 A27 0.77008 0.00000 -0.00002 0.00005 0.00003 0.77011 A28 1.54521 0.00000 -0.00035 -0.00002 -0.00038 1.54484 A29 1.45205 -0.00001 -0.00012 -0.00001 -0.00012 1.45192 A30 2.25859 0.00000 0.00004 0.00007 0.00011 2.25870 A31 1.51539 -0.00001 -0.00035 -0.00006 -0.00042 1.51497 A32 2.17162 0.00000 -0.00005 0.00003 -0.00002 2.17160 A33 1.61042 0.00000 0.00007 0.00002 0.00009 1.61052 A34 1.96342 -0.00001 -0.00018 0.00008 -0.00010 1.96331 A35 2.06379 0.00000 0.00017 -0.00006 0.00012 2.06391 A36 2.05867 0.00001 0.00022 -0.00003 0.00020 2.05887 A37 2.09362 0.00001 0.00003 -0.00003 0.00000 2.09362 A38 2.05338 0.00000 -0.00013 -0.00006 -0.00018 2.05319 A39 2.05338 0.00000 -0.00013 -0.00005 -0.00018 2.05320 A40 1.80876 0.00000 -0.00003 0.00002 -0.00001 1.80875 A41 0.77005 0.00000 -0.00002 0.00004 0.00002 0.77007 A42 2.25853 0.00000 0.00003 0.00005 0.00008 2.25860 A43 1.54519 -0.00001 -0.00036 -0.00002 -0.00038 1.54481 A44 1.45201 -0.00001 -0.00013 -0.00002 -0.00015 1.45186 A45 1.61038 0.00000 0.00007 0.00001 0.00008 1.61046 A46 1.51538 -0.00001 -0.00036 -0.00007 -0.00043 1.51496 A47 2.17155 -0.00001 -0.00007 0.00001 -0.00006 2.17149 A48 2.06383 0.00000 0.00018 -0.00005 0.00013 2.06396 A49 2.05870 0.00001 0.00022 -0.00002 0.00021 2.05891 A50 1.96344 -0.00001 -0.00017 0.00008 -0.00009 1.96335 D1 -3.09975 0.00001 0.00027 0.00010 0.00037 -3.09938 D2 -0.39378 0.00000 -0.00031 -0.00028 -0.00059 -0.39437 D3 0.72308 0.00000 0.00001 0.00008 0.00009 0.72317 D4 -2.85413 -0.00001 -0.00057 -0.00030 -0.00087 -2.85500 D5 -1.13760 0.00000 -0.00004 0.00003 -0.00001 -1.13761 D6 1.56838 -0.00001 -0.00062 -0.00035 -0.00097 1.56741 D7 -1.11326 0.00000 -0.00006 0.00006 0.00000 -1.11325 D8 1.59272 -0.00001 -0.00064 -0.00031 -0.00096 1.59176 D9 -1.57058 0.00000 -0.00009 0.00004 -0.00005 -1.57063 D10 1.13539 -0.00002 -0.00067 -0.00034 -0.00101 1.13438 D11 0.94275 0.00000 -0.00001 0.00002 0.00001 0.94276 D12 3.09968 -0.00001 -0.00029 -0.00012 -0.00041 3.09927 D13 -0.72301 0.00000 0.00000 -0.00006 -0.00006 -0.72308 D14 1.13757 0.00000 0.00003 -0.00004 -0.00001 1.13756 D15 1.11324 0.00000 0.00005 -0.00008 -0.00003 1.11322 D16 1.57054 0.00000 0.00008 -0.00005 0.00003 1.57057 D17 0.39371 0.00000 0.00030 0.00025 0.00055 0.39426 D18 2.85420 0.00001 0.00058 0.00032 0.00090 2.85510 D19 -1.56840 0.00001 0.00062 0.00034 0.00095 -1.56745 D20 -1.59273 0.00001 0.00063 0.00030 0.00094 -1.59179 D21 -1.13543 0.00001 0.00066 0.00033 0.00099 -1.13444 D22 -0.94276 0.00000 0.00001 -0.00001 0.00000 -0.94276 D23 -1.13759 0.00000 -0.00004 0.00003 -0.00001 -1.13761 D24 1.56838 -0.00001 -0.00062 -0.00035 -0.00097 1.56741 D25 -1.11325 0.00000 -0.00006 0.00006 0.00000 -1.11325 D26 1.59272 -0.00001 -0.00064 -0.00032 -0.00096 1.59176 D27 -1.57058 0.00000 -0.00009 0.00004 -0.00005 -1.57063 D28 1.13540 -0.00002 -0.00067 -0.00034 -0.00101 1.13438 D29 -3.09975 0.00001 0.00027 0.00010 0.00037 -3.09938 D30 -0.39378 0.00000 -0.00031 -0.00028 -0.00059 -0.39437 D31 0.72308 0.00000 0.00001 0.00008 0.00009 0.72317 D32 -2.85413 -0.00001 -0.00057 -0.00030 -0.00087 -2.85500 D33 1.13757 0.00000 0.00003 -0.00004 -0.00001 1.13756 D34 1.11324 0.00000 0.00005 -0.00008 -0.00003 1.11322 D35 1.57054 0.00000 0.00008 -0.00005 0.00003 1.57057 D36 3.09968 -0.00001 -0.00029 -0.00012 -0.00041 3.09927 D37 -0.72301 0.00000 0.00000 -0.00006 -0.00006 -0.72307 D38 -1.56840 0.00001 0.00062 0.00034 0.00095 -1.56745 D39 -1.59273 0.00001 0.00063 0.00030 0.00094 -1.59179 D40 -1.13544 0.00001 0.00066 0.00033 0.00099 -1.13444 D41 0.39371 0.00000 0.00030 0.00025 0.00055 0.39426 D42 2.85420 0.00001 0.00058 0.00032 0.00090 2.85510 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-9.215549D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4456 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3735 -DE/DX = 0.0 ! ! R7 R(2,9) 2.4456 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3735 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,13) 1.9676 -DE/DX = 0.0 ! ! R14 R(5,15) 2.4457 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4457 -DE/DX = 0.0 ! ! R17 R(8,13) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4955 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2466 -DE/DX = 0.0 ! ! A3 A(2,1,10) 88.534 -DE/DX = 0.0 ! ! A4 A(2,1,11) 86.8254 -DE/DX = 0.0 ! ! A5 A(3,1,4) 117.9534 -DE/DX = 0.0 ! ! A6 A(3,1,10) 83.196 -DE/DX = 0.0 ! ! A7 A(3,1,11) 124.4246 -DE/DX = 0.0 ! ! A8 A(4,1,9) 103.6369 -DE/DX = 0.0 ! ! A9 A(4,1,10) 129.4077 -DE/DX = 0.0 ! ! A10 A(4,1,11) 92.2705 -DE/DX = 0.0 ! ! A11 A(10,1,11) 44.1223 -DE/DX = 0.0 ! ! A12 A(1,4,5) 119.9558 -DE/DX = 0.0 ! ! A13 A(1,4,6) 117.6497 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6501 -DE/DX = 0.0 ! ! A15 A(4,5,7) 118.2487 -DE/DX = 0.0 ! ! A16 A(4,5,8) 117.9546 -DE/DX = 0.0 ! ! A17 A(4,5,13) 103.6341 -DE/DX = 0.0 ! ! A18 A(4,5,15) 129.4039 -DE/DX = 0.0 ! ! A19 A(4,5,16) 92.2678 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.4969 -DE/DX = 0.0 ! ! A21 A(7,5,15) 88.5327 -DE/DX = 0.0 ! ! A22 A(7,5,16) 86.8251 -DE/DX = 0.0 ! ! A23 A(8,5,15) 83.1943 -DE/DX = 0.0 ! ! A24 A(8,5,16) 124.421 -DE/DX = 0.0 ! ! A25 A(15,5,16) 44.121 -DE/DX = 0.0 ! ! A26 A(1,9,12) 103.6368 -DE/DX = 0.0 ! ! A27 A(2,9,3) 44.1223 -DE/DX = 0.0 ! ! A28 A(2,9,10) 88.5341 -DE/DX = 0.0 ! ! A29 A(2,9,11) 83.1961 -DE/DX = 0.0 ! ! A30 A(2,9,12) 129.4077 -DE/DX = 0.0 ! ! A31 A(3,9,10) 86.8255 -DE/DX = 0.0 ! ! A32 A(3,9,11) 124.4248 -DE/DX = 0.0 ! ! A33 A(3,9,12) 92.2705 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4955 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.2466 -DE/DX = 0.0 ! ! A36 A(11,9,12) 117.9533 -DE/DX = 0.0 ! ! A37 A(9,12,13) 119.9558 -DE/DX = 0.0 ! ! A38 A(9,12,14) 117.6498 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6501 -DE/DX = 0.0 ! ! A40 A(5,13,12) 103.6342 -DE/DX = 0.0 ! ! A41 A(7,13,8) 44.1209 -DE/DX = 0.0 ! ! A42 A(7,13,12) 129.404 -DE/DX = 0.0 ! ! A43 A(7,13,15) 88.5327 -DE/DX = 0.0 ! ! A44 A(7,13,16) 83.194 -DE/DX = 0.0 ! ! A45 A(8,13,12) 92.268 -DE/DX = 0.0 ! ! A46 A(8,13,15) 86.8251 -DE/DX = 0.0 ! ! A47 A(8,13,16) 124.4206 -DE/DX = 0.0 ! ! A48 A(12,13,15) 118.2487 -DE/DX = 0.0 ! ! A49 A(12,13,16) 117.9547 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.497 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.6026 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -22.5618 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.4293 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -163.5299 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -65.1794 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 89.8614 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -63.7849 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) 91.256 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -89.9876 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 65.0533 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) 54.0156 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) 177.5986 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) -41.4257 -DE/DX = 0.0 ! ! D14 D(1,4,5,13) 65.1781 -DE/DX = 0.0 ! ! D15 D(1,4,5,15) 63.7842 -DE/DX = 0.0 ! ! D16 D(1,4,5,16) 89.9854 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) 22.5578 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) 163.5336 -DE/DX = 0.0 ! ! D19 D(6,4,5,13) -89.8627 -DE/DX = 0.0 ! ! D20 D(6,4,5,15) -91.2565 -DE/DX = 0.0 ! ! D21 D(6,4,5,16) -65.0554 -DE/DX = 0.0 ! ! D22 D(4,5,13,12) -54.0161 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) -65.1793 -DE/DX = 0.0 ! ! D24 D(1,9,12,14) 89.8616 -DE/DX = 0.0 ! ! D25 D(2,9,12,13) -63.7847 -DE/DX = 0.0 ! ! D26 D(2,9,12,14) 91.2562 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) -89.9875 -DE/DX = 0.0 ! ! D28 D(3,9,12,14) 65.0535 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -177.6026 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -22.5617 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 41.4295 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) -163.5295 -DE/DX = 0.0 ! ! D33 D(9,12,13,5) 65.178 -DE/DX = 0.0 ! ! D34 D(9,12,13,7) 63.7841 -DE/DX = 0.0 ! ! D35 D(9,12,13,8) 89.9852 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) 177.5987 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) -41.4254 -DE/DX = 0.0 ! ! D38 D(14,12,13,5) -89.8629 -DE/DX = 0.0 ! ! D39 D(14,12,13,7) -91.2568 -DE/DX = 0.0 ! ! D40 D(14,12,13,8) -65.0556 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 22.5578 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 163.5337 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952087 -1.218866 0.246697 2 1 0 -1.310084 -2.145482 -0.201683 3 1 0 -0.824457 -1.299936 1.324724 4 6 0 -1.429335 -0.000265 -0.271407 5 6 0 -0.952616 1.218511 0.246707 6 1 0 -1.814522 -0.000343 -1.291623 7 1 0 -1.310935 2.144999 -0.201678 8 1 0 -0.824957 1.299622 1.324726 9 6 0 0.952547 -1.218508 -0.246686 10 1 0 1.310896 -2.144985 0.201701 11 1 0 0.824950 -1.299636 -1.324713 12 6 0 1.429334 0.000278 0.271408 13 6 0 0.952153 1.218869 -0.246714 14 1 0 1.814525 0.000354 1.291623 15 1 0 1.310122 2.145496 0.201662 16 1 0 0.824456 1.299923 -1.324733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089874 0.000000 3 H 1.088579 1.811270 0.000000 4 C 1.407546 2.149660 2.145381 0.000000 5 C 2.437377 3.412519 2.742467 1.407521 0.000000 6 H 2.143600 2.458465 3.084550 1.090509 2.143582 7 H 3.412535 4.290481 3.799229 2.149659 1.089872 8 H 2.742460 3.799212 2.599559 2.145371 1.088577 9 C 1.967501 2.445569 2.373543 2.675460 3.132434 10 H 2.445571 2.651841 2.556370 3.511769 4.054457 11 H 2.373545 2.556369 3.120908 2.807066 3.459793 12 C 2.675460 3.511768 2.807064 2.909748 2.675516 13 C 3.132432 4.054454 3.459789 2.675514 1.967640 14 H 3.198829 4.074034 2.942121 3.600789 3.198878 15 H 4.054448 5.043874 4.205794 3.511795 2.445672 16 H 3.459739 4.205749 4.061749 2.807055 2.373612 6 7 8 9 10 6 H 0.000000 7 H 2.458469 0.000000 8 H 3.084547 1.811283 0.000000 9 C 3.198827 4.054449 3.459745 0.000000 10 H 4.074034 5.043875 4.205754 1.089874 0.000000 11 H 2.942121 4.205797 4.061756 1.088579 1.811270 12 C 3.600787 3.511796 2.807062 1.407546 2.149660 13 C 3.198875 2.445672 2.373618 2.437377 3.412519 14 H 4.454564 4.074058 2.942117 2.143601 2.458465 15 H 4.074055 2.651909 2.556430 3.412536 4.290481 16 H 2.942107 2.556423 3.120928 2.742460 3.799213 11 12 13 14 15 11 H 0.000000 12 C 2.145380 0.000000 13 C 2.742468 1.407521 0.000000 14 H 3.084549 1.090509 2.143582 0.000000 15 H 3.799230 2.149660 1.089872 2.458470 0.000000 16 H 2.599559 2.145372 1.088577 3.084547 1.811283 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950315 1.218710 -0.254192 2 1 0 -1.311991 2.145266 0.191353 3 1 0 -0.814204 1.299806 -1.331179 4 6 0 -1.431429 0.000028 0.260131 5 6 0 -0.950437 -1.218666 -0.254211 6 1 0 -1.824648 0.000038 1.277279 7 1 0 -1.312126 -2.145215 0.191332 8 1 0 -0.814270 -1.299752 -1.331190 9 6 0 0.950370 1.218669 0.254192 10 1 0 1.312089 2.145207 -0.191354 11 1 0 0.814265 1.299772 1.331179 12 6 0 1.431430 -0.000036 -0.260130 13 6 0 0.950382 -1.218708 0.254211 14 1 0 1.824652 -0.000044 -1.277277 15 1 0 1.312029 -2.145274 -0.191331 16 1 0 0.814204 -1.299788 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147594 4.0704241 2.4589716 ********************************************************************** 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 -- -10.18655 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80653 -0.74814 -0.69940 -0.62958 Alpha occ. eigenvalues -- -0.55616 -0.54150 -0.46976 -0.44893 -0.43220 Alpha occ. eigenvalues -- -0.40021 -0.37179 -0.36422 -0.35741 -0.34740 Alpha occ. eigenvalues -- -0.33444 -0.26416 -0.19344 Alpha virt. eigenvalues -- -0.01124 0.06354 0.10946 0.11180 0.13039 Alpha virt. eigenvalues -- 0.14653 0.15207 0.15426 0.18924 0.19152 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22328 0.30421 0.31676 Alpha virt. eigenvalues -- 0.35228 0.35279 0.50254 0.51132 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57508 0.57627 0.60940 0.62549 Alpha virt. eigenvalues -- 0.63433 0.64912 0.66898 0.74324 0.74743 Alpha virt. eigenvalues -- 0.79547 0.80639 0.81041 0.83899 0.85959 Alpha virt. eigenvalues -- 0.86126 0.87831 0.90599 0.93790 0.94173 Alpha virt. eigenvalues -- 0.94242 0.96057 0.97651 1.04808 1.16512 Alpha virt. eigenvalues -- 1.17988 1.22250 1.24485 1.37512 1.39592 Alpha virt. eigenvalues -- 1.40552 1.52938 1.56346 1.58474 1.71492 Alpha virt. eigenvalues -- 1.73400 1.74575 1.80050 1.80935 1.89226 Alpha virt. eigenvalues -- 1.95338 2.01557 2.04024 2.08501 2.08578 Alpha virt. eigenvalues -- 2.09169 2.24237 2.24535 2.26417 2.27452 Alpha virt. eigenvalues -- 2.28712 2.29586 2.30973 2.47290 2.51665 Alpha virt. eigenvalues -- 2.58644 2.59396 2.76191 2.79152 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14462 4.25299 4.26638 4.42180 Alpha virt. eigenvalues -- 4.42275 4.50728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092033 0.359558 0.375418 0.552809 -0.047588 -0.053265 2 H 0.359558 0.577378 -0.041726 -0.028101 0.005477 -0.007269 3 H 0.375418 -0.041726 0.575619 -0.033093 -0.008054 0.005618 4 C 0.552809 -0.028101 -0.033093 4.831708 0.552864 0.377859 5 C -0.047588 0.005477 -0.008054 0.552864 5.092034 -0.053264 6 H -0.053265 -0.007269 0.005618 0.377859 -0.053264 0.616880 7 H 0.005477 -0.000204 -0.000122 -0.028101 0.359558 -0.007269 8 H -0.008054 -0.000122 0.004809 -0.033094 0.375419 0.005619 9 C 0.148832 -0.009376 -0.023427 -0.040063 -0.021640 -0.001116 10 H -0.009376 -0.000787 -0.002089 0.002173 0.000564 -0.000048 11 H -0.023427 -0.002089 0.002411 -0.007673 -0.000151 0.001519 12 C -0.040063 0.002173 -0.007673 -0.055246 -0.040058 -0.000544 13 C -0.021640 0.000564 -0.000151 -0.040058 0.148759 -0.001117 14 H -0.001116 -0.000048 0.001519 -0.000544 -0.001117 0.000026 15 H 0.000564 -0.000002 -0.000044 0.002173 -0.009369 -0.000048 16 H -0.000151 -0.000044 0.000066 -0.007673 -0.023421 0.001519 7 8 9 10 11 12 1 C 0.005477 -0.008054 0.148832 -0.009376 -0.023427 -0.040063 2 H -0.000204 -0.000122 -0.009376 -0.000787 -0.002089 0.002173 3 H -0.000122 0.004809 -0.023427 -0.002089 0.002411 -0.007673 4 C -0.028101 -0.033094 -0.040063 0.002173 -0.007673 -0.055246 5 C 0.359558 0.375419 -0.021640 0.000564 -0.000151 -0.040058 6 H -0.007269 0.005619 -0.001116 -0.000048 0.001519 -0.000544 7 H 0.577374 -0.041728 0.000564 -0.000002 -0.000044 0.002173 8 H -0.041728 0.575613 -0.000151 -0.000044 0.000066 -0.007673 9 C 0.000564 -0.000151 5.092034 0.359558 0.375418 0.552809 10 H -0.000002 -0.000044 0.359558 0.577378 -0.041726 -0.028101 11 H -0.000044 0.000066 0.375418 -0.041726 0.575619 -0.033093 12 C 0.002173 -0.007673 0.552809 -0.028101 -0.033093 4.831708 13 C -0.009369 -0.023420 -0.047588 0.005477 -0.008054 0.552864 14 H -0.000048 0.001519 -0.053265 -0.007269 0.005618 0.377859 15 H -0.000787 -0.002088 0.005477 -0.000204 -0.000122 -0.028101 16 H -0.002088 0.002410 -0.008054 -0.000122 0.004809 -0.033094 13 14 15 16 1 C -0.021640 -0.001116 0.000564 -0.000151 2 H 0.000564 -0.000048 -0.000002 -0.000044 3 H -0.000151 0.001519 -0.000044 0.000066 4 C -0.040058 -0.000544 0.002173 -0.007673 5 C 0.148759 -0.001117 -0.009369 -0.023421 6 H -0.001117 0.000026 -0.000048 0.001519 7 H -0.009369 -0.000048 -0.000787 -0.002088 8 H -0.023420 0.001519 -0.002088 0.002410 9 C -0.047588 -0.053265 0.005477 -0.008054 10 H 0.005477 -0.007269 -0.000204 -0.000122 11 H -0.008054 0.005618 -0.000122 0.004809 12 C 0.552864 0.377859 -0.028101 -0.033094 13 C 5.092033 -0.053263 0.359558 0.375419 14 H -0.053263 0.616880 -0.007269 0.005619 15 H 0.359558 -0.007269 0.577374 -0.041728 16 H 0.375419 0.005619 -0.041728 0.575614 Mulliken atomic charges: 1 1 C -0.330011 2 H 0.144616 3 H 0.150918 4 C -0.045940 5 C -0.330015 6 H 0.114899 7 H 0.144616 8 H 0.150919 9 C -0.330012 10 H 0.144616 11 H 0.150918 12 C -0.045941 13 C -0.330015 14 H 0.114899 15 H 0.144616 16 H 0.150919 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034478 4 C 0.068958 5 C -0.034480 9 C -0.034478 12 C 0.068958 13 C -0.034480 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.1102 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= -42.3872 YY= -35.5154 ZZ= -36.3866 XY= 0.0002 XZ= -1.6727 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2908 YY= 2.5810 ZZ= 1.7098 XY= 0.0002 XZ= -1.6727 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0006 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0201 YYYY= -319.8438 ZZZZ= -91.2817 XXXY= 0.0011 XXXZ= -10.2344 YYYX= 0.0002 YYYZ= 0.0002 ZZZX= -1.4130 ZZZY= 0.0000 XXYY= -111.4078 XXZZ= -73.1144 YYZZ= -70.6304 XXYZ= 0.0001 YYXZ= -3.3157 ZZXY= 0.0000 N-N= 2.306205841961D+02 E-N=-1.003376519980D+03 KE= 2.321954121404D+02 1|1|UNPC-CHWS-280|FOpt|RB3LYP|6-31G(d)|C6H10|LKR09|13-Dec-2011|0||# op t rb3lyp/6-31g(d) scrf=check geom=connectivity||Chair 3rd optimisation ||0,1|C,-0.9520871515,-1.218865594,0.2466972146|H,-1.3100841553,-2.145 4820775,-0.2016827963|H,-0.824457481,-1.2999364875,1.3247242117|C,-1.4 293345262,-0.000264601,-0.2714070233|C,-0.9526158036,1.2185108961,0.24 67065941|H,-1.8145221333,-0.0003426541,-1.291623358|H,-1.3109353097,2. 1449988698,-0.2016777341|H,-0.8249565722,1.2996220018,1.3247255468|C,0 .9525469238,-1.2185080291,-0.2466863197|H,1.3108964981,-2.1449849816,0 .201700683|H,0.8249503676,-1.2996360458,-1.3247130235|C,1.4293337691,0 .0002779341,0.2714078486|C,0.9521526926,1.2188686185,-0.2467138558|H,1 .8145245211,0.0003539246,1.2916230207|H,1.3101218449,2.145496098,0.201 6618109|H,0.8244559858,1.2999233876,-1.3247325795||Version=IA32W-G09Re vB.01|State=1-A|HF=-234.5569828|RMSD=6.398e-009|RMSF=2.184e-005|Dipole =-0.0000004,-0.0000032,0.|Quadrupole=-3.2094278,1.918919,1.2905088,-0. 0009693,1.2083228,0.000227|PG=C01 [X(C6H10)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 9 minutes 26.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 14:44:37 2011.