Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34255/Gau-26871.inp -scrdir=/home/scan-user-1/run/34255/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 26872. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevB.01 12-Aug-2010 14-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4889700.cx1/rwf --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=1,71=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=1,71=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; ------------- ChairFragOpt2 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 1 B4 3 A3 4 D2 0 H 5 B5 1 A4 3 D3 0 H 5 B6 1 A5 3 D4 0 H 3 B7 1 A6 5 D5 0 H 3 B8 1 A7 5 D6 0 C 3 B9 1 A8 5 D7 0 H 10 B10 3 A9 1 D8 0 C 10 B11 3 A10 1 D9 0 H 12 B12 10 A11 3 D10 0 C 12 B13 10 A12 3 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07584 B2 1.38933 B3 1.07425 B4 1.38929 B5 1.076 B6 1.07427 B7 1.076 B8 2.45673 B9 2.01999 B10 1.07424 B11 1.38933 B12 1.07586 B13 1.3893 B14 1.07425 B15 1.076 A1 118.20653 A2 118.86138 A3 120.47904 A4 119.01653 A5 118.85646 A6 119.00876 A7 127.34762 A8 101.86655 A9 96.45613 A10 101.86141 A11 118.18568 A12 120.50653 A13 118.87494 A14 118.99744 D1 164.47632 D2 -35.82142 D3 -177.79904 D4 35.82121 D5 177.78941 D6 67.28223 D7 68.44888 D8 66.3963 D9 -54.96157 D10 -91.2129 D11 68.43373 D12 35.87634 D13 -177.72572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,5) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,8) 1.076 estimate D2E/DX2 ! ! R6 R(3,9) 2.4567 estimate D2E/DX2 ! ! R7 R(3,10) 2.02 estimate D2E/DX2 ! ! R8 R(3,11) 2.3921 estimate D2E/DX2 ! ! R9 R(4,10) 2.3918 estimate D2E/DX2 ! ! R10 R(5,6) 1.076 estimate D2E/DX2 ! ! R11 R(5,7) 1.0743 estimate D2E/DX2 ! ! R12 R(5,14) 2.0201 estimate D2E/DX2 ! ! R13 R(5,15) 2.3926 estimate D2E/DX2 ! ! R14 R(5,16) 2.4566 estimate D2E/DX2 ! ! R15 R(6,14) 2.4571 estimate D2E/DX2 ! ! R16 R(7,14) 2.3921 estimate D2E/DX2 ! ! R17 R(8,10) 2.457 estimate D2E/DX2 ! ! R18 R(9,10) 1.076 estimate D2E/DX2 ! ! R19 R(10,11) 1.0742 estimate D2E/DX2 ! ! R20 R(10,12) 1.3893 estimate D2E/DX2 ! ! R21 R(12,13) 1.0759 estimate D2E/DX2 ! ! R22 R(12,14) 1.3893 estimate D2E/DX2 ! ! R23 R(14,15) 1.0742 estimate D2E/DX2 ! ! R24 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.2065 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.2014 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.479 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.8614 estimate D2E/DX2 ! ! A5 A(1,3,8) 119.0088 estimate D2E/DX2 ! ! A6 A(1,3,9) 127.3476 estimate D2E/DX2 ! ! A7 A(1,3,10) 101.8666 estimate D2E/DX2 ! ! A8 A(1,3,11) 90.5255 estimate D2E/DX2 ! ! A9 A(4,3,8) 113.8154 estimate D2E/DX2 ! ! A10 A(4,3,9) 82.2425 estimate D2E/DX2 ! ! A11 A(4,3,11) 122.658 estimate D2E/DX2 ! ! A12 A(8,3,9) 87.0978 estimate D2E/DX2 ! ! A13 A(8,3,11) 85.5516 estimate D2E/DX2 ! ! A14 A(9,3,11) 43.5948 estimate D2E/DX2 ! ! A15 A(1,5,6) 119.0165 estimate D2E/DX2 ! ! A16 A(1,5,7) 118.8565 estimate D2E/DX2 ! ! A17 A(1,5,14) 101.8607 estimate D2E/DX2 ! ! A18 A(1,5,15) 90.5113 estimate D2E/DX2 ! ! A19 A(1,5,16) 127.3456 estimate D2E/DX2 ! ! A20 A(6,5,7) 113.8086 estimate D2E/DX2 ! ! A21 A(6,5,15) 85.5654 estimate D2E/DX2 ! ! A22 A(6,5,16) 87.0803 estimate D2E/DX2 ! ! A23 A(7,5,15) 122.6696 estimate D2E/DX2 ! ! A24 A(7,5,16) 82.2671 estimate D2E/DX2 ! ! A25 A(15,5,16) 43.5917 estimate D2E/DX2 ! ! A26 A(3,10,12) 101.8614 estimate D2E/DX2 ! ! A27 A(4,10,8) 43.5945 estimate D2E/DX2 ! ! A28 A(4,10,9) 85.5294 estimate D2E/DX2 ! ! A29 A(4,10,11) 122.6892 estimate D2E/DX2 ! ! A30 A(4,10,12) 90.5089 estimate D2E/DX2 ! ! A31 A(8,10,9) 87.0843 estimate D2E/DX2 ! ! A32 A(8,10,11) 82.271 estimate D2E/DX2 ! ! A33 A(8,10,12) 127.3386 estimate D2E/DX2 ! ! A34 A(9,10,11) 113.82 estimate D2E/DX2 ! ! A35 A(9,10,12) 118.9881 estimate D2E/DX2 ! ! A36 A(11,10,12) 118.8769 estimate D2E/DX2 ! ! A37 A(10,12,13) 118.1857 estimate D2E/DX2 ! ! A38 A(10,12,14) 120.5065 estimate D2E/DX2 ! ! A39 A(13,12,14) 118.1786 estimate D2E/DX2 ! ! A40 A(5,14,12) 101.8486 estimate D2E/DX2 ! ! A41 A(6,14,7) 43.5889 estimate D2E/DX2 ! ! A42 A(6,14,12) 127.326 estimate D2E/DX2 ! ! A43 A(6,14,15) 82.3045 estimate D2E/DX2 ! ! A44 A(6,14,16) 87.0553 estimate D2E/DX2 ! ! A45 A(7,14,12) 90.4863 estimate D2E/DX2 ! ! A46 A(7,14,15) 122.7085 estimate D2E/DX2 ! ! A47 A(7,14,16) 85.5276 estimate D2E/DX2 ! ! A48 A(12,14,15) 118.8749 estimate D2E/DX2 ! ! A49 A(12,14,16) 118.9974 estimate D2E/DX2 ! ! A50 A(15,14,16) 113.8176 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 164.4763 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 18.0872 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -92.42 estimate D2E/DX2 ! ! D4 D(2,1,3,10) -91.2534 estimate D2E/DX2 ! ! D5 D(2,1,3,11) -67.1171 estimate D2E/DX2 ! ! D6 D(5,1,3,4) -35.8214 estimate D2E/DX2 ! ! D7 D(5,1,3,8) 177.7894 estimate D2E/DX2 ! ! D8 D(5,1,3,9) 67.2822 estimate D2E/DX2 ! ! D9 D(5,1,3,10) 68.4489 estimate D2E/DX2 ! ! D10 D(5,1,3,11) 92.5852 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -18.0958 estimate D2E/DX2 ! ! D12 D(2,1,5,7) -164.4755 estimate D2E/DX2 ! ! D13 D(2,1,5,14) 91.2404 estimate D2E/DX2 ! ! D14 D(2,1,5,15) 67.116 estimate D2E/DX2 ! ! D15 D(2,1,5,16) 92.3908 estimate D2E/DX2 ! ! D16 D(3,1,5,6) -177.799 estimate D2E/DX2 ! ! D17 D(3,1,5,7) 35.8212 estimate D2E/DX2 ! ! D18 D(3,1,5,14) -68.4628 estimate D2E/DX2 ! ! D19 D(3,1,5,15) -92.5872 estimate D2E/DX2 ! ! D20 D(3,1,5,16) -67.3125 estimate D2E/DX2 ! ! D21 D(1,3,10,12) -54.9616 estimate D2E/DX2 ! ! D22 D(1,5,14,12) 54.9928 estimate D2E/DX2 ! ! D23 D(3,10,12,13) -91.2129 estimate D2E/DX2 ! ! D24 D(3,10,12,14) 68.4337 estimate D2E/DX2 ! ! D25 D(4,10,12,13) -67.0755 estimate D2E/DX2 ! ! D26 D(4,10,12,14) 92.5712 estimate D2E/DX2 ! ! D27 D(8,10,12,13) -92.3627 estimate D2E/DX2 ! ! D28 D(8,10,12,14) 67.284 estimate D2E/DX2 ! ! D29 D(9,10,12,13) 18.0949 estimate D2E/DX2 ! ! D30 D(9,10,12,14) 177.7415 estimate D2E/DX2 ! ! D31 D(11,10,12,13) 164.4845 estimate D2E/DX2 ! ! D32 D(11,10,12,14) -35.8688 estimate D2E/DX2 ! ! D33 D(10,12,14,5) -68.444 estimate D2E/DX2 ! ! D34 D(10,12,14,6) -67.3142 estimate D2E/DX2 ! ! D35 D(10,12,14,7) -92.5703 estimate D2E/DX2 ! ! D36 D(10,12,14,15) 35.8763 estimate D2E/DX2 ! ! D37 D(10,12,14,16) -177.7257 estimate D2E/DX2 ! ! D38 D(13,12,14,5) 91.204 estimate D2E/DX2 ! ! D39 D(13,12,14,6) 92.3339 estimate D2E/DX2 ! ! D40 D(13,12,14,7) 67.0777 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -164.4756 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -18.0777 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075838 3 6 0 1.224343 0.000000 -0.656666 4 1 0 1.252842 -0.251798 -1.700604 5 6 0 -1.151767 0.415345 -0.656541 6 1 0 -2.081210 0.439833 -0.114964 7 1 0 -1.264007 0.188121 -1.700486 8 1 0 2.106971 -0.292150 -0.115007 9 1 0 2.498755 1.951283 -1.433766 10 6 0 1.569955 1.976346 -0.891100 11 1 0 1.683311 2.203791 0.152652 12 6 0 0.417885 2.391878 -1.547077 13 1 0 0.417402 2.391179 -2.622935 14 6 0 -0.806456 2.391939 -0.890472 15 1 0 -0.835325 2.644384 0.153295 16 1 0 -1.689056 2.683356 -1.432572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.389325 2.121458 0.000000 4 H 2.127221 3.056411 1.074253 0.000000 5 C 1.389290 2.121371 2.412138 2.705050 0.000000 6 H 2.130283 2.437806 3.378398 3.756130 1.075997 7 H 2.127148 3.056318 2.704965 2.555007 1.074267 8 H 2.130236 2.437784 1.076002 1.801467 3.378340 9 H 3.479507 4.043439 2.456729 2.545008 4.036025 10 C 2.676707 3.199930 2.019988 2.391753 3.146349 11 H 2.777325 2.922756 2.392142 3.106409 3.448333 12 C 2.879089 3.574268 2.676618 2.776643 2.676480 13 H 3.573759 4.424125 3.199235 2.921298 3.198893 14 C 2.676692 3.199706 3.146455 3.447661 2.020120 15 H 2.777415 2.922605 3.448338 4.023090 2.392610 16 H 3.479306 4.042948 4.036127 4.164341 2.456578 6 7 8 9 10 6 H 0.000000 7 H 1.801405 0.000000 8 H 4.251666 3.756048 0.000000 9 H 4.999981 4.163924 2.631656 0.000000 10 C 4.036616 3.447346 2.456987 1.076004 0.000000 11 H 4.165908 4.022901 2.545751 1.801508 1.074244 12 C 3.479497 2.776480 3.479633 2.130020 1.389330 13 H 4.042368 2.920875 4.042846 2.437143 2.121254 14 C 2.457056 2.392130 4.036550 3.378427 2.412477 15 H 2.546416 3.107008 4.165612 3.757026 2.705995 16 H 2.631211 2.545317 4.999943 4.251317 3.378491 11 12 13 14 15 11 H 0.000000 12 C 2.127383 0.000000 13 H 3.056391 1.075859 0.000000 14 C 2.706003 1.389295 2.121146 0.000000 15 H 2.556883 2.127336 3.056288 1.074250 0.000000 16 H 3.757097 2.130087 2.437109 1.076001 1.801485 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412541 -0.000581 0.277770 2 1 0 1.804814 -0.000900 1.279543 3 6 0 0.977307 1.205740 -0.256633 4 1 0 0.823087 1.277400 -1.317341 5 6 0 0.976342 -1.206398 -0.256890 6 1 0 1.299988 -2.126381 0.197702 7 1 0 0.822085 -1.277607 -1.317637 8 1 0 1.301650 2.125284 0.198361 9 1 0 -1.299799 2.126073 -0.199228 10 6 0 -0.976386 1.206623 0.256625 11 1 0 -0.822580 1.278894 1.317342 12 6 0 -1.412503 0.000475 -0.277462 13 1 0 -1.804064 0.000440 -1.279536 14 6 0 -0.977347 -1.205854 0.256906 15 1 0 -0.823724 -1.277989 1.317664 16 1 0 -1.301183 -2.125244 -0.198759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908498 4.0342806 2.4718971 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7657734788 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=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554474985 A.U. after 13 cycles Convg = 0.3754D-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 -- -10.18065 -10.18064 -10.18063 -10.18063 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80948 -0.75410 -0.69868 -0.63356 Alpha occ. eigenvalues -- -0.55682 -0.54559 -0.47460 -0.45424 -0.43561 Alpha occ. eigenvalues -- -0.40534 -0.37427 -0.36280 -0.35924 -0.35143 Alpha occ. eigenvalues -- -0.33793 -0.25151 -0.19859 Alpha virt. eigenvalues -- 0.00309 0.05051 0.11105 0.11487 0.13350 Alpha virt. eigenvalues -- 0.14418 0.15286 0.15850 0.19326 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20556 0.22948 0.31504 0.32009 Alpha virt. eigenvalues -- 0.36206 0.36525 0.50414 0.50719 0.51346 Alpha virt. eigenvalues -- 0.52548 0.57458 0.57529 0.60770 0.63207 Alpha virt. eigenvalues -- 0.63414 0.65705 0.67290 0.73339 0.75333 Alpha virt. eigenvalues -- 0.80034 0.81745 0.82562 0.85332 0.87108 Alpha virt. eigenvalues -- 0.87618 0.88492 0.91304 0.95032 0.95382 Alpha virt. eigenvalues -- 0.96026 0.97169 0.99104 1.07656 1.17193 Alpha virt. eigenvalues -- 1.18933 1.22731 1.23602 1.38009 1.39787 Alpha virt. eigenvalues -- 1.41908 1.54297 1.56252 1.56328 1.73337 Alpha virt. eigenvalues -- 1.74442 1.74762 1.79723 1.81808 1.90165 Alpha virt. eigenvalues -- 1.99367 2.02591 2.04839 2.07428 2.08768 Alpha virt. eigenvalues -- 2.10254 2.24513 2.27061 2.27305 2.27779 Alpha virt. eigenvalues -- 2.30189 2.31003 2.33049 2.50883 2.54252 Alpha virt. eigenvalues -- 2.60308 2.60520 2.77892 2.81342 2.86782 Alpha virt. eigenvalues -- 2.89737 4.17396 4.27033 4.28240 4.41861 Alpha virt. eigenvalues -- 4.42272 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786485 0.379952 0.566610 -0.033453 0.566656 -0.028266 2 H 0.379952 0.617767 -0.054899 0.005996 -0.054907 -0.007550 3 C 0.566610 -0.054899 5.088290 0.377051 -0.046228 0.005825 4 H -0.033453 0.005996 0.377051 0.571825 -0.009282 -0.000096 5 C 0.566656 -0.054907 -0.046228 -0.009282 5.088277 0.362192 6 H -0.028266 -0.007550 0.005825 -0.000096 0.362192 0.574630 7 H -0.033464 0.005998 -0.009284 0.005329 0.377049 -0.042448 8 H -0.028274 -0.007549 0.362198 -0.042436 0.005825 -0.000231 9 H 0.001940 -0.000045 -0.008721 -0.002031 0.000596 -0.000002 10 C -0.038339 -0.001121 0.137467 -0.020667 -0.023401 0.000595 11 H -0.006981 0.001548 -0.020647 0.002261 -0.000204 -0.000044 12 C -0.052475 -0.000375 -0.038357 -0.006995 -0.038356 0.001939 13 H -0.000375 0.000027 -0.001124 0.001553 -0.001126 -0.000045 14 C -0.038328 -0.001122 -0.023400 -0.000205 0.137406 -0.008705 15 H -0.006979 0.001548 -0.000205 0.000080 -0.020623 -0.002023 16 H 0.001940 -0.000045 0.000596 -0.000045 -0.008719 -0.000775 7 8 9 10 11 12 1 C -0.033464 -0.028274 0.001940 -0.038339 -0.006981 -0.052475 2 H 0.005998 -0.007549 -0.000045 -0.001121 0.001548 -0.000375 3 C -0.009284 0.362198 -0.008721 0.137467 -0.020647 -0.038357 4 H 0.005329 -0.042436 -0.002031 -0.020667 0.002261 -0.006995 5 C 0.377049 0.005825 0.000596 -0.023401 -0.000204 -0.038356 6 H -0.042448 -0.000231 -0.000002 0.000595 -0.000044 0.001939 7 H 0.571850 -0.000096 -0.000045 -0.000206 0.000080 -0.006993 8 H -0.000096 0.574629 -0.000773 -0.008710 -0.002028 0.001940 9 H -0.000045 -0.000773 0.574659 0.362195 -0.042431 -0.028282 10 C -0.000206 -0.008710 0.362195 5.088267 0.377036 0.566639 11 H 0.000080 -0.002028 -0.042431 0.377036 0.571788 -0.033444 12 C -0.006993 0.001940 -0.028282 0.566639 -0.033444 4.786602 13 H 0.001554 -0.000045 -0.007563 -0.054911 0.005998 0.379951 14 C -0.020651 0.000595 0.005827 -0.046275 -0.009262 0.566678 15 H 0.002259 -0.000044 -0.000097 -0.009266 0.005315 -0.033449 16 H -0.002028 -0.000002 -0.000231 0.005827 -0.000097 -0.028277 13 14 15 16 1 C -0.000375 -0.038328 -0.006979 0.001940 2 H 0.000027 -0.001122 0.001548 -0.000045 3 C -0.001124 -0.023400 -0.000205 0.000596 4 H 0.001553 -0.000205 0.000080 -0.000045 5 C -0.001126 0.137406 -0.020623 -0.008719 6 H -0.000045 -0.008705 -0.002023 -0.000775 7 H 0.001554 -0.020651 0.002259 -0.002028 8 H -0.000045 0.000595 -0.000044 -0.000002 9 H -0.007563 0.005827 -0.000097 -0.000231 10 C -0.054911 -0.046275 -0.009266 0.005827 11 H 0.005998 -0.009262 0.005315 -0.000097 12 C 0.379951 0.566678 -0.033449 -0.028277 13 H 0.617854 -0.054917 0.005999 -0.007566 14 C -0.054917 5.088239 0.377037 0.362191 15 H 0.005999 0.377037 0.571786 -0.042440 16 H -0.007566 0.362191 -0.042440 0.574658 Mulliken atomic charges: 1 1 C -0.036649 2 H 0.114775 3 C -0.335171 4 H 0.151114 5 C -0.335155 6 H 0.145005 7 H 0.151096 8 H 0.145001 9 H 0.145003 10 C -0.335131 11 H 0.151112 12 C -0.036745 13 H 0.114736 14 C -0.335107 15 H 0.151101 16 H 0.145013 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078126 3 C -0.039056 5 C -0.039054 10 C -0.039015 12 C 0.077990 14 C -0.038992 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 567.5503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.0003 Z= -0.0002 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2005 YY= -35.4649 ZZ= -36.1378 XY= 0.0025 XZ= 1.7053 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2661 YY= 2.4695 ZZ= 1.7966 XY= 0.0025 XZ= 1.7053 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0107 YYY= -0.0028 ZZZ= 0.0016 XYY= 0.0034 XXY= -0.0007 XXZ= 0.0037 XZZ= -0.0015 YZZ= 0.0004 YYZ= -0.0013 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6667 YYYY= -312.4234 ZZZZ= -90.7529 XXXY= 0.0149 XXXZ= 10.3621 YYYX= 0.0033 YYYZ= -0.0029 ZZZX= 1.5140 ZZZY= -0.0010 XXYY= -110.9233 XXZZ= -72.9643 YYZZ= -69.1440 XXYZ= -0.0013 YYXZ= 3.5239 ZZXY= 0.0012 N-N= 2.317657734788D+02 E-N=-1.005926781789D+03 KE= 2.325126391618D+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 -0.001702256 -0.009765224 -0.000600862 2 1 0.000211794 0.001170834 0.010098985 3 6 0.003310714 0.006481079 0.001782722 4 1 0.000563552 -0.002863380 -0.008852603 5 6 -0.000932794 0.007198917 0.001780007 6 1 -0.008319493 -0.001055104 0.003932947 7 1 -0.001496689 -0.002474658 -0.008852616 8 1 0.007471677 -0.003816960 0.003918668 9 1 0.008332482 0.001067404 -0.003905938 10 6 0.000907076 -0.007197725 -0.001794367 11 1 0.001498526 0.002490832 0.008864157 12 6 0.001703038 0.009728937 0.000561453 13 1 -0.000197166 -0.001164216 -0.010093188 14 6 -0.003314492 -0.006468219 -0.001797091 15 1 -0.000566316 0.002822266 0.008869227 16 1 -0.007469652 0.003845217 -0.003911499 ------------------------------------------------------------------- Cartesian Forces: Max 0.010098985 RMS 0.005239893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012660497 RMS 0.003464658 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 0.03139 0.03265 0.03723 Eigenvalues --- 0.04392 0.05187 0.05334 0.05427 0.05454 Eigenvalues --- 0.05674 0.06341 0.06663 0.07660 0.08268 Eigenvalues --- 0.10177 0.11204 0.11238 0.12456 0.14149 Eigenvalues --- 0.14491 0.14584 0.14715 0.15127 0.15292 Eigenvalues --- 0.15386 0.15469 0.18100 0.28673 0.28686 Eigenvalues --- 0.30997 0.31145 0.31436 0.32031 0.32552 Eigenvalues --- 0.33488 0.36499 0.36502 0.41448 0.44786 Eigenvalues --- 0.47439 0.47439 RFO step: Lambda=-3.98001596D-03 EMin= 2.27080681D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01396363 RMS(Int)= 0.00007054 Iteration 2 RMS(Cart)= 0.00002969 RMS(Int)= 0.00002329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.01011 0.00000 0.02739 0.02739 2.06043 R2 2.62544 0.01263 0.00000 0.02642 0.02642 2.65187 R3 2.62538 0.01265 0.00000 0.02645 0.02645 2.65183 R4 2.03004 0.00791 0.00000 0.02452 0.02454 2.05458 R5 2.03335 0.00667 0.00000 0.02265 0.02266 2.05601 R6 4.64255 0.00272 0.00000 0.03226 0.03228 4.67482 R7 3.81722 -0.00205 0.00000 0.00832 0.00830 3.82553 R8 4.52049 0.00097 0.00000 0.01556 0.01555 4.53604 R9 4.51976 0.00097 0.00000 0.01565 0.01564 4.53539 R10 2.03334 0.00667 0.00000 0.02266 0.02266 2.05600 R11 2.03007 0.00791 0.00000 0.02453 0.02454 2.05461 R12 3.81747 -0.00205 0.00000 0.00831 0.00829 3.82577 R13 4.52138 0.00096 0.00000 0.01532 0.01530 4.53668 R14 4.64226 0.00273 0.00000 0.03240 0.03241 4.67467 R15 4.64316 0.00272 0.00000 0.03216 0.03218 4.67534 R16 4.52047 0.00096 0.00000 0.01541 0.01539 4.53586 R17 4.64303 0.00272 0.00000 0.03216 0.03218 4.67521 R18 2.03335 0.00667 0.00000 0.02265 0.02266 2.05601 R19 2.03003 0.00792 0.00000 0.02454 0.02456 2.05458 R20 2.62545 0.01265 0.00000 0.02642 0.02642 2.65187 R21 2.03308 0.01010 0.00000 0.02738 0.02738 2.06046 R22 2.62539 0.01266 0.00000 0.02645 0.02645 2.65184 R23 2.03004 0.00793 0.00000 0.02455 0.02457 2.05460 R24 2.03335 0.00667 0.00000 0.02265 0.02265 2.05600 A1 2.06309 -0.00008 0.00000 -0.00394 -0.00397 2.05912 A2 2.06300 -0.00006 0.00000 -0.00386 -0.00389 2.05911 A3 2.10276 -0.00004 0.00000 0.00273 0.00268 2.10544 A4 2.07452 -0.00017 0.00000 -0.00255 -0.00255 2.07197 A5 2.07709 0.00102 0.00000 0.00388 0.00383 2.08092 A6 2.22264 0.00189 0.00000 0.00748 0.00743 2.23006 A7 1.77791 0.00062 0.00000 0.00607 0.00605 1.78395 A8 1.57997 -0.00022 0.00000 0.00575 0.00574 1.58571 A9 1.98645 -0.00099 0.00000 -0.00728 -0.00728 1.97918 A10 1.43540 -0.00102 0.00000 -0.00231 -0.00227 1.43313 A11 2.14079 0.00100 0.00000 0.00118 0.00118 2.14197 A12 1.52014 -0.00122 0.00000 0.00189 0.00184 1.52198 A13 1.49316 -0.00021 0.00000 0.00510 0.00507 1.49823 A14 0.76087 0.00228 0.00000 0.00310 0.00305 0.76392 A15 2.07723 0.00101 0.00000 0.00387 0.00382 2.08105 A16 2.07444 -0.00017 0.00000 -0.00251 -0.00251 2.07193 A17 1.77781 0.00062 0.00000 0.00606 0.00603 1.78384 A18 1.57972 -0.00022 0.00000 0.00572 0.00571 1.58543 A19 2.22260 0.00188 0.00000 0.00744 0.00739 2.22999 A20 1.98634 -0.00098 0.00000 -0.00722 -0.00722 1.97911 A21 1.49340 -0.00022 0.00000 0.00508 0.00505 1.49845 A22 1.51984 -0.00122 0.00000 0.00192 0.00187 1.52171 A23 2.14099 0.00100 0.00000 0.00108 0.00108 2.14207 A24 1.43583 -0.00103 0.00000 -0.00243 -0.00240 1.43344 A25 0.76082 0.00228 0.00000 0.00312 0.00307 0.76389 A26 1.77782 0.00063 0.00000 0.00606 0.00604 1.78386 A27 0.76087 0.00228 0.00000 0.00310 0.00306 0.76393 A28 1.49277 -0.00021 0.00000 0.00518 0.00515 1.49792 A29 2.14133 0.00099 0.00000 0.00110 0.00110 2.14243 A30 1.57968 -0.00020 0.00000 0.00583 0.00582 1.58550 A31 1.51991 -0.00123 0.00000 0.00194 0.00189 1.52180 A32 1.43590 -0.00102 0.00000 -0.00238 -0.00235 1.43355 A33 2.22248 0.00190 0.00000 0.00748 0.00743 2.22991 A34 1.98653 -0.00099 0.00000 -0.00731 -0.00731 1.97923 A35 2.07673 0.00104 0.00000 0.00407 0.00403 2.08076 A36 2.07479 -0.00019 0.00000 -0.00272 -0.00272 2.07208 A37 2.06273 -0.00005 0.00000 -0.00376 -0.00379 2.05894 A38 2.10324 -0.00008 0.00000 0.00245 0.00240 2.10563 A39 2.06261 -0.00004 0.00000 -0.00364 -0.00368 2.05893 A40 1.77759 0.00063 0.00000 0.00609 0.00606 1.78366 A41 0.76077 0.00228 0.00000 0.00314 0.00309 0.76386 A42 2.22226 0.00190 0.00000 0.00751 0.00746 2.22972 A43 1.43648 -0.00104 0.00000 -0.00253 -0.00249 1.43399 A44 1.51940 -0.00121 0.00000 0.00204 0.00199 1.52139 A45 1.57928 -0.00020 0.00000 0.00584 0.00584 1.58512 A46 2.14167 0.00099 0.00000 0.00100 0.00099 2.14266 A47 1.49274 -0.00021 0.00000 0.00524 0.00521 1.49795 A48 2.07476 -0.00019 0.00000 -0.00271 -0.00271 2.07205 A49 2.07690 0.00103 0.00000 0.00404 0.00399 2.08089 A50 1.98649 -0.00099 0.00000 -0.00727 -0.00727 1.97922 D1 2.87065 0.00009 0.00000 0.00420 0.00421 2.87487 D2 0.31568 0.00068 0.00000 0.01748 0.01749 0.33317 D3 -1.61303 -0.00014 0.00000 0.00407 0.00407 -1.60896 D4 -1.59267 -0.00063 0.00000 0.00347 0.00346 -1.58921 D5 -1.17141 0.00109 0.00000 0.00860 0.00859 -1.16282 D6 -0.62520 -0.00048 0.00000 -0.01252 -0.01252 -0.63772 D7 3.10301 0.00011 0.00000 0.00076 0.00076 3.10377 D8 1.17430 -0.00071 0.00000 -0.01266 -0.01266 1.16164 D9 1.19466 -0.00120 0.00000 -0.01325 -0.01327 1.18139 D10 1.61592 0.00052 0.00000 -0.00813 -0.00814 1.60778 D11 -0.31583 -0.00068 0.00000 -0.01747 -0.01747 -0.33330 D12 -2.87064 -0.00010 0.00000 -0.00437 -0.00437 -2.87501 D13 1.59245 0.00063 0.00000 -0.00347 -0.00346 1.58899 D14 1.17140 -0.00109 0.00000 -0.00863 -0.00863 1.16277 D15 1.61252 0.00015 0.00000 -0.00405 -0.00406 1.60847 D16 -3.10318 -0.00010 0.00000 -0.00073 -0.00073 -3.10391 D17 0.62520 0.00047 0.00000 0.01237 0.01237 0.63757 D18 -1.19490 0.00121 0.00000 0.01327 0.01329 -1.18161 D19 -1.61595 -0.00052 0.00000 0.00811 0.00812 -1.60783 D20 -1.17482 0.00072 0.00000 0.01269 0.01269 -1.16213 D21 -0.95926 0.00044 0.00000 0.00773 0.00776 -0.95150 D22 0.95981 -0.00044 0.00000 -0.00776 -0.00779 0.95201 D23 -1.59197 -0.00064 0.00000 0.00334 0.00332 -1.58864 D24 1.19439 -0.00119 0.00000 -0.01295 -0.01297 1.18143 D25 -1.17069 0.00108 0.00000 0.00849 0.00848 -1.16220 D26 1.61567 0.00053 0.00000 -0.00780 -0.00781 1.60786 D27 -1.61203 -0.00016 0.00000 0.00381 0.00381 -1.60822 D28 1.17433 -0.00072 0.00000 -0.01247 -0.01248 1.16185 D29 0.31581 0.00069 0.00000 0.01749 0.01750 0.33331 D30 3.10217 0.00013 0.00000 0.00121 0.00121 3.10338 D31 2.87080 0.00009 0.00000 0.00421 0.00421 2.87501 D32 -0.62603 -0.00046 0.00000 -0.01208 -0.01208 -0.63811 D33 -1.19457 0.00119 0.00000 0.01295 0.01297 -1.18161 D34 -1.17485 0.00072 0.00000 0.01250 0.01250 -1.16235 D35 -1.61566 -0.00053 0.00000 0.00776 0.00777 -1.60789 D36 0.62616 0.00045 0.00000 0.01192 0.01192 0.63808 D37 -3.10190 -0.00014 0.00000 -0.00132 -0.00132 -3.10322 D38 1.59181 0.00064 0.00000 -0.00336 -0.00335 1.58846 D39 1.61153 0.00016 0.00000 -0.00381 -0.00381 1.60772 D40 1.17073 -0.00109 0.00000 -0.00855 -0.00854 1.16218 D41 -2.87064 -0.00011 0.00000 -0.00439 -0.00439 -2.87503 D42 -0.31552 -0.00069 0.00000 -0.01763 -0.01764 -0.33315 Item Value Threshold Converged? Maximum Force 0.012660 0.000450 NO RMS Force 0.003465 0.000300 NO Maximum Displacement 0.049412 0.001800 NO RMS Displacement 0.013957 0.001200 NO Predicted change in Energy=-2.028000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001897 -0.010858 0.005716 2 1 0 -0.001132 -0.006782 1.096042 3 6 0 1.236894 -0.004065 -0.653542 4 1 0 1.267818 -0.259115 -1.709990 5 6 0 -1.164983 0.415760 -0.653406 6 1 0 -2.107247 0.434595 -0.109800 7 1 0 -1.280592 0.186438 -1.709894 8 1 0 2.129679 -0.305889 -0.109882 9 1 0 2.524903 1.956670 -1.438578 10 6 0 1.583043 1.975921 -0.894281 11 1 0 1.699361 2.205626 0.162030 12 6 0 0.419753 2.402580 -1.553065 13 1 0 0.418647 2.397928 -2.643404 14 6 0 -0.818944 2.395954 -0.893659 15 1 0 -0.849842 2.651391 0.162707 16 1 0 -1.711819 2.697353 -1.437398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090334 0.000000 3 C 1.403307 2.143306 0.000000 4 H 2.148827 3.089939 1.087239 0.000000 5 C 1.403287 2.143282 2.438292 2.736850 0.000000 6 H 2.155057 2.466696 3.416337 3.799066 1.087991 7 H 2.148792 3.089924 2.736770 2.587066 1.087254 8 H 2.154999 2.466591 1.087992 1.818059 3.416283 9 H 3.513100 4.081703 2.473809 2.561958 4.075065 10 C 2.696168 3.225229 2.024381 2.400027 3.169190 11 H 2.798485 2.942585 2.400369 3.125002 3.474625 12 C 2.903838 3.605543 2.696072 2.797938 2.695965 13 H 3.605128 4.465681 3.224694 2.941467 3.224433 14 C 2.696143 3.225038 3.169262 3.474243 2.024508 15 H 2.798434 2.942331 3.474505 4.057404 2.400708 16 H 3.512951 4.081314 4.075169 4.206334 2.473730 6 7 8 9 10 6 H 0.000000 7 H 1.818032 0.000000 8 H 4.301145 3.798996 0.000000 9 H 5.053630 4.205845 2.653452 0.000000 10 C 4.075455 3.473885 2.474014 1.087994 0.000000 11 H 4.207221 4.057258 2.562581 1.818089 1.087239 12 C 3.513077 2.797687 3.513179 2.154902 1.403310 13 H 4.080927 2.941011 4.081297 2.466299 2.143208 14 C 2.474084 2.400275 4.075370 3.416317 2.438436 15 H 2.563106 3.125408 4.206822 3.799428 2.737227 16 H 2.653103 2.562208 5.053600 4.300980 3.416366 11 12 13 14 15 11 H 0.000000 12 C 2.148893 0.000000 13 H 3.089930 1.090349 0.000000 14 C 2.737255 1.403293 2.143185 0.000000 15 H 2.587884 2.148872 3.089913 1.087250 0.000000 16 H 3.799489 2.154964 2.466372 1.087988 1.818091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425827 -0.000496 0.274249 2 1 0 1.822993 -0.000741 1.289674 3 6 0 0.979214 1.218865 -0.257697 4 1 0 0.819355 1.293464 -1.330530 5 6 0 0.978405 -1.219426 -0.257949 6 1 0 1.311630 -2.151048 0.194560 7 1 0 0.818375 -1.293601 -1.330800 8 1 0 1.313031 2.150097 0.195184 9 1 0 -1.311487 2.150836 -0.195604 10 6 0 -0.978453 1.219539 0.257725 11 1 0 -0.818953 1.294347 1.330595 12 6 0 -1.425755 0.000400 -0.274158 13 1 0 -1.822345 0.000409 -1.289824 14 6 0 -0.979256 -1.218897 0.257993 15 1 0 -0.819787 -1.293537 1.330891 16 1 0 -1.312699 -2.150144 -0.195122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4978521 3.9868454 2.4311208 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7227100212 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556526703 A.U. after 11 cycles Convg = 0.3544D-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 -0.000882526 -0.005026996 -0.000945000 2 1 0.000148284 0.000844018 -0.000083205 3 6 -0.000763732 0.003774405 0.000616584 4 1 -0.000127597 -0.000976762 0.000083995 5 6 0.001995422 0.003273860 0.000619378 6 1 -0.000429857 -0.001097318 0.000423383 7 1 -0.000208281 -0.000946630 0.000089522 8 1 0.000036423 -0.001179988 0.000413481 9 1 0.000440099 0.001106948 -0.000402990 10 6 -0.002000600 -0.003277425 -0.000625513 11 1 0.000205062 0.000948586 -0.000078449 12 6 0.000870525 0.005012852 0.000927746 13 1 -0.000144665 -0.000835317 0.000088135 14 6 0.000771222 -0.003765046 -0.000635039 15 1 0.000124140 0.000943543 -0.000081557 16 1 -0.000033920 0.001201269 -0.000410471 ------------------------------------------------------------------- Cartesian Forces: Max 0.005026996 RMS 0.001619359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000886429 RMS 0.000373499 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=-2.03D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D-01 4.1437D-01 Trust test= 1.01D+00 RLast= 1.38D-01 DXMaxT set to 4.14D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02261 0.02274 0.03141 0.03251 0.03530 Eigenvalues --- 0.04345 0.05145 0.05276 0.05314 0.05400 Eigenvalues --- 0.05653 0.06324 0.06628 0.07673 0.08174 Eigenvalues --- 0.10158 0.11095 0.11131 0.12507 0.14102 Eigenvalues --- 0.14380 0.14512 0.14692 0.15089 0.15265 Eigenvalues --- 0.15378 0.15560 0.18070 0.28698 0.28709 Eigenvalues --- 0.31018 0.31129 0.31299 0.32046 0.32558 Eigenvalues --- 0.33533 0.36501 0.36772 0.41560 0.44839 Eigenvalues --- 0.47439 0.50857 RFO step: Lambda=-2.43065374D-04 EMin= 2.26141453D-02 Quartic linear search produced a step of 0.04567. Iteration 1 RMS(Cart)= 0.00345391 RMS(Int)= 0.00002675 Iteration 2 RMS(Cart)= 0.00001723 RMS(Int)= 0.00002006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06043 -0.00007 0.00125 0.00007 0.00133 2.06176 R2 2.65187 -0.00088 0.00121 -0.00166 -0.00046 2.65141 R3 2.65183 -0.00089 0.00121 -0.00167 -0.00046 2.65136 R4 2.05458 0.00014 0.00112 0.00071 0.00183 2.05642 R5 2.05601 0.00029 0.00103 0.00167 0.00271 2.05871 R6 4.67482 0.00045 0.00147 0.00872 0.01019 4.68501 R7 3.82553 -0.00035 0.00038 -0.00010 0.00027 3.82580 R8 4.53604 0.00012 0.00071 0.00723 0.00793 4.54398 R9 4.53539 0.00013 0.00071 0.00733 0.00805 4.54344 R10 2.05600 0.00029 0.00104 0.00167 0.00271 2.05871 R11 2.05461 0.00013 0.00112 0.00070 0.00182 2.05643 R12 3.82577 -0.00035 0.00038 -0.00010 0.00028 3.82605 R13 4.53668 0.00011 0.00070 0.00706 0.00776 4.54444 R14 4.67467 0.00046 0.00148 0.00884 0.01032 4.68499 R15 4.67534 0.00045 0.00147 0.00865 0.01012 4.68546 R16 4.53586 0.00012 0.00070 0.00718 0.00789 4.54375 R17 4.67521 0.00045 0.00147 0.00864 0.01011 4.68532 R18 2.05601 0.00029 0.00103 0.00167 0.00270 2.05872 R19 2.05458 0.00014 0.00112 0.00071 0.00183 2.05642 R20 2.65187 -0.00088 0.00121 -0.00167 -0.00046 2.65141 R21 2.06046 -0.00008 0.00125 0.00006 0.00131 2.06177 R22 2.65184 -0.00088 0.00121 -0.00168 -0.00047 2.65137 R23 2.05460 0.00014 0.00112 0.00070 0.00182 2.05643 R24 2.05600 0.00029 0.00103 0.00167 0.00271 2.05871 A1 2.05912 0.00015 -0.00018 -0.00128 -0.00151 2.05761 A2 2.05911 0.00016 -0.00018 -0.00127 -0.00150 2.05761 A3 2.10544 -0.00052 0.00012 -0.00318 -0.00312 2.10231 A4 2.07197 -0.00009 -0.00012 -0.00214 -0.00230 2.06967 A5 2.08092 -0.00042 0.00017 -0.00387 -0.00373 2.07719 A6 2.23006 0.00033 0.00034 0.00480 0.00514 2.23521 A7 1.78395 0.00034 0.00028 0.00577 0.00606 1.79001 A8 1.58571 0.00021 0.00026 0.00630 0.00658 1.59229 A9 1.97918 -0.00001 -0.00033 -0.00230 -0.00268 1.97650 A10 1.43313 0.00022 -0.00010 0.00364 0.00354 1.43667 A11 2.14197 0.00023 0.00005 0.00307 0.00312 2.14509 A12 1.52198 0.00036 0.00008 0.00544 0.00552 1.52750 A13 1.49823 0.00035 0.00023 0.00412 0.00436 1.50259 A14 0.76392 0.00003 0.00014 -0.00155 -0.00142 0.76250 A15 2.08105 -0.00042 0.00017 -0.00388 -0.00374 2.07730 A16 2.07193 -0.00009 -0.00011 -0.00212 -0.00228 2.06965 A17 1.78384 0.00034 0.00028 0.00576 0.00605 1.78989 A18 1.58543 0.00021 0.00026 0.00630 0.00657 1.59201 A19 2.22999 0.00033 0.00034 0.00478 0.00512 2.23511 A20 1.97911 0.00000 -0.00033 -0.00226 -0.00263 1.97648 A21 1.49845 0.00034 0.00023 0.00410 0.00434 1.50278 A22 1.52171 0.00037 0.00009 0.00547 0.00555 1.52726 A23 2.14207 0.00023 0.00005 0.00301 0.00305 2.14512 A24 1.43344 0.00022 -0.00011 0.00356 0.00346 1.43689 A25 0.76389 0.00003 0.00014 -0.00154 -0.00141 0.76248 A26 1.78386 0.00035 0.00028 0.00577 0.00605 1.78991 A27 0.76393 0.00003 0.00014 -0.00155 -0.00142 0.76251 A28 1.49792 0.00035 0.00024 0.00418 0.00442 1.50234 A29 2.14243 0.00023 0.00005 0.00300 0.00304 2.14548 A30 1.58550 0.00022 0.00027 0.00635 0.00663 1.59213 A31 1.52180 0.00036 0.00009 0.00548 0.00556 1.52736 A32 1.43355 0.00022 -0.00011 0.00357 0.00347 1.43702 A33 2.22991 0.00034 0.00034 0.00481 0.00515 2.23507 A34 1.97923 -0.00001 -0.00033 -0.00231 -0.00269 1.97654 A35 2.08076 -0.00041 0.00018 -0.00377 -0.00363 2.07713 A36 2.07208 -0.00010 -0.00012 -0.00223 -0.00239 2.06968 A37 2.05894 0.00016 -0.00017 -0.00119 -0.00141 2.05753 A38 2.10563 -0.00054 0.00011 -0.00332 -0.00327 2.10237 A39 2.05893 0.00017 -0.00017 -0.00117 -0.00139 2.05754 A40 1.78366 0.00035 0.00028 0.00579 0.00608 1.78974 A41 0.76386 0.00003 0.00014 -0.00153 -0.00140 0.76247 A42 2.22972 0.00034 0.00034 0.00483 0.00518 2.23489 A43 1.43399 0.00021 -0.00011 0.00347 0.00336 1.43736 A44 1.52139 0.00037 0.00009 0.00556 0.00565 1.52704 A45 1.58512 0.00022 0.00027 0.00638 0.00666 1.59178 A46 2.14266 0.00022 0.00005 0.00292 0.00296 2.14562 A47 1.49795 0.00035 0.00024 0.00422 0.00446 1.50241 A48 2.07205 -0.00009 -0.00012 -0.00223 -0.00239 2.06966 A49 2.08089 -0.00041 0.00018 -0.00379 -0.00365 2.07724 A50 1.97922 -0.00001 -0.00033 -0.00229 -0.00266 1.97656 D1 2.87487 -0.00028 0.00019 -0.00023 -0.00002 2.87484 D2 0.33317 0.00064 0.00080 0.01542 0.01620 0.34936 D3 -1.60896 0.00021 0.00019 0.00669 0.00688 -1.60209 D4 -1.58921 0.00015 0.00016 0.00746 0.00762 -1.58159 D5 -1.16282 0.00011 0.00039 0.00706 0.00746 -1.15536 D6 -0.63772 -0.00087 -0.00057 -0.01766 -0.01821 -0.65593 D7 3.10377 0.00005 0.00003 -0.00201 -0.00199 3.10177 D8 1.16164 -0.00038 -0.00058 -0.01074 -0.01131 1.15032 D9 1.18139 -0.00044 -0.00061 -0.00997 -0.01057 1.17082 D10 1.60778 -0.00047 -0.00037 -0.01037 -0.01073 1.59706 D11 -0.33330 -0.00063 -0.00080 -0.01539 -0.01617 -0.34947 D12 -2.87501 0.00028 -0.00020 0.00015 -0.00006 -2.87507 D13 1.58899 -0.00015 -0.00016 -0.00744 -0.00759 1.58140 D14 1.16277 -0.00011 -0.00039 -0.00706 -0.00746 1.15531 D15 1.60847 -0.00021 -0.00019 -0.00665 -0.00683 1.60163 D16 -3.10391 -0.00005 -0.00003 0.00204 0.00202 -3.10188 D17 0.63757 0.00086 0.00057 0.01759 0.01814 0.65571 D18 -1.18161 0.00044 0.00061 0.01000 0.01060 -1.17101 D19 -1.60783 0.00047 0.00037 0.01037 0.01073 -1.59710 D20 -1.16213 0.00038 0.00058 0.01078 0.01136 -1.15078 D21 -0.95150 -0.00030 0.00035 0.00123 0.00160 -0.94990 D22 0.95201 0.00029 -0.00036 -0.00127 -0.00165 0.95037 D23 -1.58864 0.00015 0.00015 0.00736 0.00751 -1.58113 D24 1.18143 -0.00043 -0.00059 -0.00983 -0.01042 1.17101 D25 -1.16220 0.00011 0.00039 0.00697 0.00736 -1.15484 D26 1.60786 -0.00047 -0.00036 -0.01022 -0.01057 1.59730 D27 -1.60822 0.00020 0.00017 0.00653 0.00670 -1.60152 D28 1.16185 -0.00038 -0.00057 -0.01067 -0.01123 1.15061 D29 0.33331 0.00064 0.00080 0.01541 0.01619 0.34951 D30 3.10338 0.00006 0.00006 -0.00178 -0.00174 3.10165 D31 2.87501 -0.00028 0.00019 -0.00022 -0.00002 2.87499 D32 -0.63811 -0.00086 -0.00055 -0.01742 -0.01795 -0.65606 D33 -1.18161 0.00043 0.00059 0.00985 0.01043 -1.17117 D34 -1.16235 0.00038 0.00057 0.01071 0.01128 -1.15107 D35 -1.60789 0.00047 0.00035 0.01022 0.01056 -1.59733 D36 0.63808 0.00085 0.00054 0.01733 0.01786 0.65594 D37 -3.10322 -0.00007 -0.00006 0.00170 0.00165 -3.10157 D38 1.58846 -0.00015 -0.00015 -0.00735 -0.00750 1.58096 D39 1.60772 -0.00020 -0.00017 -0.00649 -0.00666 1.60106 D40 1.16218 -0.00011 -0.00039 -0.00698 -0.00738 1.15480 D41 -2.87503 0.00028 -0.00020 0.00013 -0.00008 -2.87511 D42 -0.33315 -0.00065 -0.00081 -0.01550 -0.01628 -0.34943 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.014946 0.001800 NO RMS Displacement 0.003459 0.001200 NO Predicted change in Energy=-1.234484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003280 -0.018767 0.005519 2 1 0 -0.001603 -0.009569 1.096514 3 6 0 1.235611 -0.003837 -0.652903 4 1 0 1.267074 -0.264129 -1.709055 5 6 0 -1.163712 0.415522 -0.652747 6 1 0 -2.106807 0.429329 -0.107565 7 1 0 -1.281608 0.181528 -1.708949 8 1 0 2.127487 -0.310687 -0.107700 9 1 0 2.524538 1.962039 -1.440583 10 6 0 1.581705 1.976146 -0.894951 11 1 0 1.700064 2.210579 0.161094 12 6 0 0.421120 2.410406 -1.553015 13 1 0 0.419163 2.400745 -2.644013 14 6 0 -0.817623 2.395694 -0.894357 15 1 0 -0.848851 2.656187 0.161758 16 1 0 -1.709638 2.702322 -1.439450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091035 0.000000 3 C 1.403065 2.142707 0.000000 4 H 2.147967 3.089589 1.088209 0.000000 5 C 1.403041 2.142688 2.435695 2.736135 0.000000 6 H 2.153696 2.464614 3.414203 3.798516 1.089423 7 H 2.147939 3.089588 2.736052 2.587352 1.088217 8 H 2.153648 2.464513 1.089425 1.818465 3.414153 9 H 3.522026 4.087235 2.479202 2.570821 4.076222 10 C 2.702351 3.227361 2.024525 2.404286 3.167258 11 H 2.809906 2.949532 2.404568 3.131951 3.476461 12 C 2.917195 3.613167 2.702252 2.809470 2.702172 13 H 3.612827 4.469698 3.226937 2.948670 3.226724 14 C 2.702324 3.227188 3.167304 3.476255 2.024656 15 H 2.809765 2.949212 3.476260 4.062675 2.404814 16 H 3.521920 4.086912 4.076327 4.211097 2.479192 6 7 8 9 10 6 H 0.000000 7 H 1.818459 0.000000 8 H 4.298472 3.798447 0.000000 9 H 5.057222 4.210580 2.664491 0.000000 10 C 4.076486 3.475889 2.479364 1.089426 0.000000 11 H 4.211567 4.062570 2.571327 1.818488 1.088209 12 C 3.521989 2.809180 3.522069 2.153611 1.403064 13 H 4.086634 2.948201 4.086945 2.464409 2.142664 14 C 2.479441 2.404448 4.076395 3.414156 2.435733 15 H 2.571747 3.132213 4.211120 3.798565 2.736183 16 H 2.664237 2.571039 5.057203 4.298403 3.414198 11 12 13 14 15 11 H 0.000000 12 C 2.147975 0.000000 13 H 3.089579 1.091043 0.000000 14 C 2.736237 1.403044 2.142653 0.000000 15 H 2.587574 2.147948 3.089573 1.088214 0.000000 16 H 3.798634 2.153658 2.464490 1.089421 1.818502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433030 -0.000303 0.272117 2 1 0 1.824911 -0.000476 1.290345 3 6 0 0.979452 1.217694 -0.256411 4 1 0 0.825142 1.293701 -1.330938 5 6 0 0.978995 -1.218002 -0.256643 6 1 0 1.317354 -2.149532 0.195692 7 1 0 0.824458 -1.293650 -1.331171 8 1 0 1.318154 2.148940 0.196256 9 1 0 -1.317242 2.149380 -0.196425 10 6 0 -0.979034 1.218056 0.256454 11 1 0 -0.825032 1.294085 1.331024 12 6 0 -1.432944 0.000212 -0.272139 13 1 0 -1.824357 0.000188 -1.290555 14 6 0 -0.979503 -1.217678 0.256697 15 1 0 -0.825428 -1.293488 1.331277 16 1 0 -1.317939 -2.149023 -0.195956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5069505 3.9682358 2.4256865 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5772009416 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=19758005. SCF Done: E(RB3LYP) = -234.556707927 A.U. after 9 cycles Convg = 0.2547D-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 -0.000438461 -0.002485640 -0.000253228 2 1 0.000084382 0.000484532 -0.000460158 3 6 0.000767105 0.002539062 0.000141597 4 1 -0.000084909 -0.000419918 0.000494991 5 6 0.000139093 0.002632159 0.000145822 6 1 0.000243897 -0.000682282 -0.000109788 7 1 -0.000062123 -0.000416005 0.000499055 8 1 -0.000457614 -0.000560466 -0.000116818 9 1 -0.000237836 0.000688374 0.000122348 10 6 -0.000140036 -0.002642147 -0.000149838 11 1 0.000060377 0.000412450 -0.000490663 12 6 0.000429245 0.002485777 0.000248717 13 1 -0.000083821 -0.000478606 0.000462704 14 6 -0.000757702 -0.002527882 -0.000159170 15 1 0.000077993 0.000397527 -0.000492639 16 1 0.000460409 0.000573065 0.000117068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642147 RMS 0.000975216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000477155 RMS 0.000216969 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= -1.81D-04 DEPred=-1.23D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 7.73D-02 DXNew= 6.9688D-01 2.3193D-01 Trust test= 1.47D+00 RLast= 7.73D-02 DXMaxT set to 4.14D-01 ITU= 1 1 0 Eigenvalues --- 0.01605 0.02278 0.02734 0.03142 0.03253 Eigenvalues --- 0.04231 0.05126 0.05170 0.05325 0.05396 Eigenvalues --- 0.05675 0.06341 0.06631 0.07494 0.07714 Eigenvalues --- 0.10115 0.11039 0.11075 0.12982 0.14065 Eigenvalues --- 0.14236 0.14429 0.15048 0.15072 0.15227 Eigenvalues --- 0.15366 0.15504 0.18079 0.28676 0.28687 Eigenvalues --- 0.30993 0.31120 0.32040 0.32453 0.32538 Eigenvalues --- 0.34354 0.36501 0.38316 0.41647 0.44839 Eigenvalues --- 0.47439 0.50914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.75531645D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84535 -0.84535 Iteration 1 RMS(Cart)= 0.00359689 RMS(Int)= 0.00005659 Iteration 2 RMS(Cart)= 0.00002989 RMS(Int)= 0.00004896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004896 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06176 -0.00045 0.00112 -0.00129 -0.00017 2.06159 R2 2.65141 -0.00004 -0.00039 0.00166 0.00127 2.65268 R3 2.65136 -0.00005 -0.00039 0.00164 0.00125 2.65261 R4 2.05642 -0.00029 0.00155 -0.00117 0.00039 2.05681 R5 2.05871 -0.00019 0.00229 -0.00108 0.00122 2.05993 R6 4.68501 -0.00003 0.00862 -0.00425 0.00435 4.68937 R7 3.82580 -0.00044 0.00023 -0.01131 -0.01108 3.81472 R8 4.54398 -0.00010 0.00671 -0.00553 0.00118 4.54515 R9 4.54344 -0.00009 0.00680 -0.00543 0.00137 4.54481 R10 2.05871 -0.00019 0.00229 -0.00109 0.00122 2.05993 R11 2.05643 -0.00030 0.00154 -0.00118 0.00037 2.05680 R12 3.82605 -0.00044 0.00024 -0.01124 -0.01100 3.81504 R13 4.54444 -0.00010 0.00656 -0.00557 0.00099 4.54543 R14 4.68499 -0.00002 0.00872 -0.00414 0.00457 4.68957 R15 4.68546 -0.00002 0.00856 -0.00424 0.00431 4.68977 R16 4.54375 -0.00009 0.00667 -0.00544 0.00123 4.54498 R17 4.68532 -0.00003 0.00855 -0.00430 0.00424 4.68955 R18 2.05872 -0.00019 0.00229 -0.00109 0.00122 2.05993 R19 2.05642 -0.00029 0.00155 -0.00117 0.00039 2.05681 R20 2.65141 -0.00004 -0.00039 0.00166 0.00127 2.65267 R21 2.06177 -0.00045 0.00111 -0.00130 -0.00019 2.06158 R22 2.65137 -0.00005 -0.00040 0.00164 0.00124 2.65261 R23 2.05643 -0.00029 0.00154 -0.00118 0.00037 2.05680 R24 2.05871 -0.00019 0.00229 -0.00108 0.00122 2.05993 A1 2.05761 -0.00007 -0.00128 -0.00256 -0.00395 2.05365 A2 2.05761 -0.00007 -0.00127 -0.00257 -0.00395 2.05367 A3 2.10231 0.00005 -0.00264 0.00287 0.00010 2.10241 A4 2.06967 -0.00011 -0.00195 -0.00162 -0.00366 2.06601 A5 2.07719 -0.00017 -0.00315 -0.00064 -0.00390 2.07329 A6 2.23521 -0.00001 0.00435 0.00094 0.00528 2.24048 A7 1.79001 0.00007 0.00512 0.00120 0.00632 1.79633 A8 1.59229 0.00013 0.00556 0.00256 0.00814 1.60043 A9 1.97650 -0.00007 -0.00226 -0.00259 -0.00497 1.97153 A10 1.43667 0.00024 0.00299 0.00211 0.00513 1.44181 A11 2.14509 0.00019 0.00264 0.00297 0.00560 2.15069 A12 1.52750 0.00038 0.00467 0.00433 0.00901 1.53651 A13 1.50259 0.00026 0.00368 0.00269 0.00640 1.50899 A14 0.76250 -0.00010 -0.00120 -0.00028 -0.00151 0.76099 A15 2.07730 -0.00018 -0.00316 -0.00064 -0.00391 2.07339 A16 2.06965 -0.00011 -0.00193 -0.00160 -0.00363 2.06602 A17 1.78989 0.00007 0.00511 0.00119 0.00631 1.79620 A18 1.59201 0.00013 0.00556 0.00257 0.00815 1.60016 A19 2.23511 -0.00001 0.00433 0.00092 0.00524 2.24035 A20 1.97648 -0.00007 -0.00223 -0.00257 -0.00492 1.97157 A21 1.50278 0.00026 0.00366 0.00266 0.00635 1.50914 A22 1.52726 0.00039 0.00469 0.00436 0.00907 1.53633 A23 2.14512 0.00019 0.00258 0.00294 0.00551 2.15062 A24 1.43689 0.00023 0.00292 0.00206 0.00501 1.44190 A25 0.76248 -0.00010 -0.00119 -0.00029 -0.00152 0.76096 A26 1.78991 0.00007 0.00512 0.00121 0.00633 1.79625 A27 0.76251 -0.00010 -0.00120 -0.00029 -0.00151 0.76099 A28 1.50234 0.00026 0.00374 0.00273 0.00649 1.50884 A29 2.14548 0.00018 0.00257 0.00290 0.00546 2.15094 A30 1.59213 0.00013 0.00561 0.00258 0.00821 1.60034 A31 1.52736 0.00038 0.00470 0.00436 0.00906 1.53642 A32 1.43702 0.00023 0.00293 0.00204 0.00501 1.44203 A33 2.23507 0.00000 0.00436 0.00096 0.00530 2.24037 A34 1.97654 -0.00007 -0.00227 -0.00259 -0.00498 1.97156 A35 2.07713 -0.00017 -0.00307 -0.00062 -0.00379 2.07334 A36 2.06968 -0.00012 -0.00202 -0.00162 -0.00374 2.06594 A37 2.05753 -0.00007 -0.00119 -0.00255 -0.00385 2.05368 A38 2.10237 0.00004 -0.00276 0.00286 -0.00003 2.10233 A39 2.05754 -0.00007 -0.00117 -0.00255 -0.00384 2.05370 A40 1.78974 0.00007 0.00514 0.00122 0.00637 1.79611 A41 0.76247 -0.00010 -0.00118 -0.00029 -0.00150 0.76097 A42 2.23489 0.00000 0.00438 0.00097 0.00533 2.24022 A43 1.43736 0.00023 0.00284 0.00197 0.00484 1.44220 A44 1.52704 0.00039 0.00477 0.00441 0.00919 1.53623 A45 1.59178 0.00014 0.00563 0.00262 0.00827 1.60005 A46 2.14562 0.00018 0.00250 0.00284 0.00533 2.15095 A47 1.50241 0.00026 0.00377 0.00274 0.00654 1.50895 A48 2.06966 -0.00011 -0.00202 -0.00161 -0.00373 2.06593 A49 2.07724 -0.00017 -0.00308 -0.00063 -0.00382 2.07342 A50 1.97656 -0.00007 -0.00225 -0.00258 -0.00496 1.97160 D1 2.87484 -0.00020 -0.00002 -0.00061 -0.00060 2.87424 D2 0.34936 0.00044 0.01369 0.00864 0.02228 0.37164 D3 -1.60209 0.00004 0.00581 0.00169 0.00749 -1.59460 D4 -1.58159 0.00012 0.00644 0.00323 0.00967 -1.57193 D5 -1.15536 0.00007 0.00631 0.00413 0.01045 -1.14491 D6 -0.65593 -0.00048 -0.01540 -0.00762 -0.02297 -0.67890 D7 3.10177 0.00017 -0.00168 0.00163 -0.00010 3.10168 D8 1.15032 -0.00024 -0.00956 -0.00532 -0.01488 1.13544 D9 1.17082 -0.00016 -0.00894 -0.00377 -0.01271 1.15811 D10 1.59706 -0.00021 -0.00907 -0.00287 -0.01193 1.58513 D11 -0.34947 -0.00044 -0.01367 -0.00859 -0.02221 -0.37168 D12 -2.87507 0.00020 -0.00005 0.00061 0.00053 -2.87454 D13 1.58140 -0.00012 -0.00642 -0.00319 -0.00960 1.57179 D14 1.15531 -0.00007 -0.00631 -0.00411 -0.01042 1.14489 D15 1.60163 -0.00003 -0.00578 -0.00161 -0.00738 1.59425 D16 -3.10188 -0.00017 0.00171 -0.00159 0.00017 -3.10171 D17 0.65571 0.00048 0.01533 0.00761 0.02290 0.67861 D18 -1.17101 0.00016 0.00896 0.00381 0.01277 -1.15824 D19 -1.59710 0.00021 0.00907 0.00290 0.01195 -1.58515 D20 -1.15078 0.00024 0.00960 0.00539 0.01499 -1.13578 D21 -0.94990 0.00011 0.00135 0.00420 0.00557 -0.94433 D22 0.95037 -0.00011 -0.00139 -0.00426 -0.00567 0.94470 D23 -1.58113 0.00011 0.00635 0.00316 0.00950 -1.57163 D24 1.17101 -0.00016 -0.00881 -0.00380 -0.01261 1.15840 D25 -1.15484 0.00006 0.00623 0.00405 0.01028 -1.14456 D26 1.59730 -0.00021 -0.00893 -0.00291 -0.01183 1.58546 D27 -1.60152 0.00003 0.00566 0.00159 0.00725 -1.59427 D28 1.15061 -0.00024 -0.00950 -0.00537 -0.01486 1.13575 D29 0.34951 0.00044 0.01369 0.00862 0.02225 0.37176 D30 3.10165 0.00017 -0.00147 0.00165 0.00014 3.10179 D31 2.87499 -0.00020 -0.00002 -0.00062 -0.00060 2.87439 D32 -0.65606 -0.00047 -0.01518 -0.00758 -0.02271 -0.67878 D33 -1.17117 0.00016 0.00882 0.00383 0.01265 -1.15852 D34 -1.15107 0.00024 0.00953 0.00544 0.01497 -1.13610 D35 -1.59733 0.00021 0.00892 0.00293 0.01184 -1.58549 D36 0.65594 0.00047 0.01510 0.00756 0.02261 0.67855 D37 -3.10157 -0.00017 0.00140 -0.00166 -0.00022 -3.10179 D38 1.58096 -0.00011 -0.00634 -0.00312 -0.00946 1.57150 D39 1.60106 -0.00003 -0.00563 -0.00152 -0.00714 1.59392 D40 1.15480 -0.00006 -0.00624 -0.00403 -0.01028 1.14453 D41 -2.87511 0.00020 -0.00006 0.00060 0.00050 -2.87461 D42 -0.34943 -0.00045 -0.01376 -0.00862 -0.02234 -0.37177 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.011259 0.001800 NO RMS Displacement 0.003601 0.001200 NO Predicted change in Energy=-8.747724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004318 -0.024725 0.002665 2 1 0 -0.001368 -0.008383 1.093484 3 6 0 1.236715 -0.001032 -0.652892 4 1 0 1.269902 -0.268968 -1.707291 5 6 0 -1.163820 0.418499 -0.652685 6 1 0 -2.106691 0.423644 -0.105682 7 1 0 -1.285963 0.177976 -1.707139 8 1 0 2.125472 -0.315995 -0.105937 9 1 0 2.524520 1.967839 -1.442177 10 6 0 1.581748 1.973133 -0.895000 11 1 0 1.704076 2.214099 0.159333 12 6 0 0.422157 2.416305 -1.550300 13 1 0 0.419013 2.399671 -2.641112 14 6 0 -0.818694 2.392863 -0.894468 15 1 0 -0.851492 2.660758 0.159950 16 1 0 -1.707616 2.707824 -1.441152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090945 0.000000 3 C 1.403737 2.140731 0.000000 4 H 2.146449 3.086806 1.088415 0.000000 5 C 1.403702 2.140708 2.436919 2.740038 0.000000 6 H 2.152382 2.461104 3.414404 3.800822 1.090066 7 H 2.146423 3.086811 2.739960 2.594649 1.088413 8 H 2.152356 2.461033 1.090069 1.816190 3.414361 9 H 3.528867 4.088415 2.481506 2.578306 4.077697 10 C 2.704227 3.222845 2.018661 2.405012 3.164450 11 H 2.820548 2.953067 2.405191 3.136625 3.479710 12 C 2.924416 3.612212 2.704138 2.820285 2.704120 13 H 3.611989 4.463479 3.222582 2.952570 3.222459 14 C 2.704217 3.222725 3.164459 3.479693 2.018832 15 H 2.820330 2.952712 3.479432 4.070651 2.405338 16 H 3.528832 4.088207 4.077786 4.218736 2.481613 6 7 8 9 10 6 H 0.000000 7 H 1.816209 0.000000 8 H 4.296309 3.800755 0.000000 9 H 5.061509 4.218246 2.675944 0.000000 10 C 4.077808 3.479356 2.481605 1.090069 0.000000 11 H 4.218757 4.070608 2.578627 1.816206 1.088415 12 C 3.528837 2.819998 3.528871 2.152381 1.403734 13 H 4.088064 2.952147 4.088271 2.461115 2.140746 14 C 2.481722 2.405098 4.077721 3.414339 2.436862 15 H 2.578907 3.136717 4.218301 3.800579 2.739781 16 H 2.675858 2.578501 5.061506 4.296342 3.414376 11 12 13 14 15 11 H 0.000000 12 C 2.146404 0.000000 13 H 3.086798 1.090943 0.000000 14 C 2.739859 1.403701 2.140731 0.000000 15 H 2.594308 2.146368 3.086794 1.088412 0.000000 16 H 3.800653 2.152401 2.461181 1.090066 1.816230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437289 -0.000112 -0.268962 2 1 0 -1.821153 -0.000205 -1.290142 3 6 0 -0.976848 1.218425 0.254145 4 1 0 -0.831166 1.297422 1.329870 5 6 0 -0.976761 -1.218494 0.254333 6 1 0 -1.323279 -2.148267 -0.196989 7 1 0 -0.830803 -1.297227 1.330038 8 1 0 -1.323475 2.148042 -0.197424 9 1 0 1.323189 2.148194 0.197349 10 6 0 0.976759 1.218492 -0.254195 11 1 0 0.831282 1.297333 -1.329958 12 6 0 1.437206 0.000033 0.269078 13 1 0 1.820770 -0.000016 1.290370 14 6 0 0.976925 -1.218370 -0.254386 15 1 0 0.831260 -1.296975 -1.330138 16 1 0 1.323424 -2.148148 0.196941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5077373 3.9672182 2.4230525 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5370499718 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=19758005. DSYEVD returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 8169934 trying DSYEV. SCF Done: E(RB3LYP) = -234.556816932 A.U. after 12 cycles Convg = 0.8504D-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 -0.000023730 -0.000110191 0.000447895 2 1 -0.000004179 -0.000019745 -0.000230025 3 6 0.001033217 0.001443712 -0.000351692 4 1 -0.000049599 0.000070424 0.000275411 5 6 -0.000479414 0.001688312 -0.000344730 6 1 0.000539276 -0.000132268 -0.000180095 7 1 0.000067946 0.000049665 0.000276192 8 1 -0.000550888 0.000057801 -0.000183444 9 1 -0.000538683 0.000134802 0.000183600 10 6 0.000480819 -0.001709938 0.000345276 11 1 -0.000068111 -0.000056646 -0.000272832 12 6 0.000016531 0.000122390 -0.000439413 13 1 0.000002957 0.000022178 0.000229237 14 6 -0.001019753 -0.001425185 0.000335622 15 1 0.000040048 -0.000079313 -0.000272175 16 1 0.000553561 -0.000055997 0.000181173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709938 RMS 0.000561938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000500164 RMS 0.000159324 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= -1.09D-04 DEPred=-8.75D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 9.55D-02 DXNew= 6.9688D-01 2.8641D-01 Trust test= 1.25D+00 RLast= 9.55D-02 DXMaxT set to 4.14D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01254 0.02282 0.02616 0.03142 0.03249 Eigenvalues --- 0.04671 0.05105 0.05344 0.05380 0.05388 Eigenvalues --- 0.05707 0.06374 0.06646 0.07289 0.07772 Eigenvalues --- 0.10090 0.10977 0.11013 0.13200 0.14011 Eigenvalues --- 0.14082 0.14338 0.15001 0.15082 0.15187 Eigenvalues --- 0.15355 0.15519 0.18097 0.28614 0.28625 Eigenvalues --- 0.30937 0.31090 0.32005 0.32149 0.32490 Eigenvalues --- 0.33526 0.36501 0.36780 0.41719 0.44854 Eigenvalues --- 0.47439 0.52281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.07505583D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61945 -0.95804 0.33859 Iteration 1 RMS(Cart)= 0.00208181 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00001081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06159 -0.00023 -0.00055 0.00038 -0.00017 2.06141 R2 2.65268 0.00020 0.00094 0.00016 0.00110 2.65378 R3 2.65261 0.00019 0.00093 0.00014 0.00107 2.65368 R4 2.05681 -0.00015 -0.00038 0.00034 -0.00003 2.05677 R5 2.05993 -0.00029 -0.00016 -0.00036 -0.00051 2.05942 R6 4.68937 -0.00034 -0.00075 -0.00627 -0.00703 4.68233 R7 3.81472 -0.00050 -0.00696 -0.01060 -0.01755 3.79717 R8 4.54515 -0.00027 -0.00196 -0.00720 -0.00916 4.53599 R9 4.54481 -0.00027 -0.00187 -0.00714 -0.00901 4.53580 R10 2.05993 -0.00030 -0.00016 -0.00036 -0.00051 2.05941 R11 2.05680 -0.00015 -0.00039 0.00034 -0.00004 2.05676 R12 3.81504 -0.00049 -0.00691 -0.01048 -0.01738 3.79766 R13 4.54543 -0.00027 -0.00201 -0.00716 -0.00917 4.53626 R14 4.68957 -0.00034 -0.00066 -0.00616 -0.00683 4.68273 R15 4.68977 -0.00034 -0.00076 -0.00620 -0.00697 4.68281 R16 4.54498 -0.00027 -0.00191 -0.00706 -0.00897 4.53600 R17 4.68955 -0.00034 -0.00080 -0.00630 -0.00710 4.68245 R18 2.05993 -0.00030 -0.00016 -0.00036 -0.00051 2.05942 R19 2.05681 -0.00015 -0.00038 0.00034 -0.00003 2.05677 R20 2.65267 0.00020 0.00094 0.00016 0.00110 2.65377 R21 2.06158 -0.00022 -0.00056 0.00038 -0.00018 2.06141 R22 2.65261 0.00019 0.00093 0.00014 0.00107 2.65368 R23 2.05680 -0.00015 -0.00039 0.00034 -0.00004 2.05676 R24 2.05993 -0.00030 -0.00016 -0.00036 -0.00051 2.05941 A1 2.05365 -0.00001 -0.00194 0.00055 -0.00138 2.05227 A2 2.05367 -0.00001 -0.00194 0.00056 -0.00138 2.05229 A3 2.10241 0.00003 0.00112 -0.00175 -0.00063 2.10177 A4 2.06601 -0.00004 -0.00149 -0.00010 -0.00160 2.06440 A5 2.07329 -0.00017 -0.00115 -0.00221 -0.00338 2.06991 A6 2.24048 -0.00008 0.00153 0.00141 0.00292 2.24340 A7 1.79633 -0.00003 0.00187 0.00107 0.00293 1.79926 A8 1.60043 -0.00001 0.00281 0.00047 0.00327 1.60370 A9 1.97153 0.00004 -0.00217 -0.00032 -0.00253 1.96900 A10 1.44181 0.00012 0.00198 0.00071 0.00270 1.44451 A11 2.15069 0.00013 0.00241 0.00202 0.00443 2.15512 A12 1.53651 0.00029 0.00371 0.00224 0.00596 1.54247 A13 1.50899 0.00012 0.00249 0.00123 0.00373 1.51273 A14 0.76099 -0.00002 -0.00046 0.00107 0.00061 0.76160 A15 2.07339 -0.00017 -0.00116 -0.00221 -0.00339 2.07000 A16 2.06602 -0.00003 -0.00147 -0.00009 -0.00158 2.06444 A17 1.79620 -0.00003 0.00186 0.00106 0.00292 1.79912 A18 1.60016 -0.00001 0.00282 0.00049 0.00330 1.60345 A19 2.24035 -0.00008 0.00151 0.00139 0.00288 2.24323 A20 1.97157 0.00004 -0.00215 -0.00032 -0.00250 1.96907 A21 1.50914 0.00012 0.00247 0.00120 0.00368 1.51282 A22 1.53633 0.00029 0.00374 0.00226 0.00600 1.54234 A23 2.15062 0.00013 0.00238 0.00200 0.00437 2.15499 A24 1.44190 0.00012 0.00193 0.00068 0.00262 1.44452 A25 0.76096 -0.00002 -0.00046 0.00106 0.00059 0.76155 A26 1.79625 -0.00003 0.00187 0.00109 0.00296 1.79920 A27 0.76099 -0.00002 -0.00046 0.00107 0.00060 0.76160 A28 1.50884 0.00012 0.00253 0.00126 0.00379 1.51263 A29 2.15094 0.00013 0.00235 0.00198 0.00432 2.15526 A30 1.60034 -0.00001 0.00284 0.00048 0.00331 1.60365 A31 1.53642 0.00029 0.00373 0.00225 0.00599 1.54242 A32 1.44203 0.00012 0.00193 0.00067 0.00261 1.44464 A33 2.24037 -0.00008 0.00154 0.00143 0.00295 2.24332 A34 1.97156 0.00004 -0.00218 -0.00033 -0.00253 1.96902 A35 2.07334 -0.00017 -0.00112 -0.00223 -0.00337 2.06997 A36 2.06594 -0.00003 -0.00151 -0.00008 -0.00160 2.06434 A37 2.05368 -0.00001 -0.00191 0.00054 -0.00137 2.05232 A38 2.10233 0.00003 0.00108 -0.00173 -0.00065 2.10168 A39 2.05370 -0.00001 -0.00191 0.00054 -0.00136 2.05234 A40 1.79611 -0.00003 0.00189 0.00109 0.00296 1.79907 A41 0.76097 -0.00002 -0.00046 0.00105 0.00059 0.76156 A42 2.24022 -0.00008 0.00155 0.00142 0.00295 2.24316 A43 1.44220 0.00011 0.00186 0.00062 0.00249 1.44469 A44 1.53623 0.00029 0.00378 0.00228 0.00607 1.54230 A45 1.60005 -0.00001 0.00287 0.00051 0.00336 1.60342 A46 2.15095 0.00013 0.00230 0.00193 0.00422 2.15518 A47 1.50895 0.00012 0.00254 0.00124 0.00379 1.51274 A48 2.06593 -0.00003 -0.00150 -0.00007 -0.00158 2.06435 A49 2.07342 -0.00017 -0.00113 -0.00222 -0.00337 2.07005 A50 1.97160 0.00003 -0.00217 -0.00032 -0.00252 1.96908 D1 2.87424 -0.00013 -0.00036 -0.00180 -0.00215 2.87210 D2 0.37164 0.00014 0.00832 0.00266 0.01097 0.38261 D3 -1.59460 -0.00005 0.00231 0.00023 0.00254 -1.59206 D4 -1.57193 0.00002 0.00341 0.00033 0.00374 -1.56818 D5 -1.14491 0.00001 0.00394 0.00100 0.00494 -1.13997 D6 -0.67890 -0.00011 -0.00806 -0.00336 -0.01142 -0.69032 D7 3.10168 0.00016 0.00062 0.00110 0.00170 3.10338 D8 1.13544 -0.00003 -0.00539 -0.00134 -0.00673 1.12871 D9 1.15811 0.00004 -0.00429 -0.00123 -0.00553 1.15258 D10 1.58513 0.00003 -0.00376 -0.00057 -0.00434 1.58079 D11 -0.37168 -0.00014 -0.00828 -0.00261 -0.01088 -0.38256 D12 -2.87454 0.00013 0.00035 0.00181 0.00214 -2.87239 D13 1.57179 -0.00002 -0.00338 -0.00029 -0.00367 1.56812 D14 1.14489 -0.00001 -0.00393 -0.00097 -0.00489 1.14000 D15 1.59425 0.00005 -0.00226 -0.00016 -0.00242 1.59183 D16 -3.10171 -0.00016 -0.00058 -0.00104 -0.00161 -3.10332 D17 0.67861 0.00011 0.00805 0.00338 0.01142 0.69003 D18 -1.15824 -0.00004 0.00432 0.00127 0.00560 -1.15264 D19 -1.58515 -0.00003 0.00377 0.00060 0.00438 -1.58076 D20 -1.13578 0.00003 0.00544 0.00141 0.00685 -1.12893 D21 -0.94433 0.00001 0.00291 -0.00101 0.00189 -0.94244 D22 0.94470 -0.00001 -0.00296 0.00095 -0.00200 0.94270 D23 -1.57163 0.00002 0.00334 0.00029 0.00363 -1.56799 D24 1.15840 0.00004 -0.00428 -0.00130 -0.00558 1.15281 D25 -1.14456 0.00001 0.00388 0.00094 0.00481 -1.13975 D26 1.58546 0.00003 -0.00375 -0.00064 -0.00441 1.58106 D27 -1.59427 -0.00005 0.00222 0.00018 0.00241 -1.59187 D28 1.13575 -0.00003 -0.00540 -0.00140 -0.00681 1.12894 D29 0.37176 0.00014 0.00830 0.00264 0.01093 0.38270 D30 3.10179 0.00016 0.00068 0.00106 0.00172 3.10351 D31 2.87439 -0.00013 -0.00037 -0.00181 -0.00217 2.87222 D32 -0.67878 -0.00011 -0.00799 -0.00340 -0.01138 -0.69016 D33 -1.15852 -0.00004 0.00430 0.00133 0.00564 -1.15288 D34 -1.13610 0.00004 0.00546 0.00147 0.00694 -1.12916 D35 -1.58549 -0.00002 0.00376 0.00068 0.00445 -1.58105 D36 0.67855 0.00011 0.00796 0.00340 0.01135 0.68990 D37 -3.10179 -0.00015 -0.00070 -0.00102 -0.00170 -3.10349 D38 1.57150 -0.00002 -0.00332 -0.00025 -0.00357 1.56792 D39 1.59392 0.00005 -0.00217 -0.00011 -0.00228 1.59164 D40 1.14453 -0.00001 -0.00387 -0.00091 -0.00477 1.13976 D41 -2.87461 0.00013 0.00033 0.00181 0.00213 -2.87248 D42 -0.37177 -0.00014 -0.00832 -0.00260 -0.01091 -0.38269 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.008651 0.001800 NO RMS Displacement 0.002083 0.001200 NO Predicted change in Energy=-2.539273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004267 -0.024481 0.001158 2 1 0 -0.000904 -0.005906 1.091847 3 6 0 1.237775 0.003444 -0.653568 4 1 0 1.271732 -0.268676 -1.706852 5 6 0 -1.163316 0.423025 -0.653302 6 1 0 -2.105243 0.422152 -0.105193 7 1 0 -1.287658 0.178844 -1.706636 8 1 0 2.123626 -0.316914 -0.105572 9 1 0 2.523113 1.969372 -1.442521 10 6 0 1.581224 1.968555 -0.894340 11 1 0 1.705659 2.213111 0.158901 12 6 0 0.422129 2.416080 -1.548806 13 1 0 0.418640 2.397324 -2.639488 14 6 0 -0.819751 2.388405 -0.893874 15 1 0 -0.853377 2.660364 0.159456 16 1 0 -1.705739 2.708809 -1.441614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090852 0.000000 3 C 1.404320 2.140300 0.000000 4 H 2.145951 3.085672 1.088398 0.000000 5 C 1.404269 2.140264 2.437475 2.741875 0.000000 6 H 2.150556 2.458533 3.413473 3.800858 1.089795 7 H 2.145925 3.085673 2.741811 2.598222 1.088392 8 H 2.150544 2.458488 1.089799 1.814428 3.413430 9 H 3.528075 4.086001 2.477784 2.577729 4.074778 10 C 2.699609 3.216608 2.009376 2.400242 3.158997 11 H 2.820558 2.950725 2.400343 3.135059 3.477801 12 C 2.922420 3.608049 2.699544 2.820411 2.699598 13 H 3.607908 4.458070 3.216446 2.950446 3.216422 14 C 2.699650 3.216570 3.158987 3.477832 2.009634 15 H 2.820361 2.950434 3.477520 4.071667 2.400484 16 H 3.528097 4.085898 4.074836 4.219136 2.477996 6 7 8 9 10 6 H 0.000000 7 H 1.814459 0.000000 8 H 4.292965 3.800795 0.000000 9 H 5.060042 4.218735 2.678456 0.000000 10 C 4.074820 3.477553 2.477847 1.089797 0.000000 11 H 4.219035 4.071661 2.577919 1.814440 1.088398 12 C 3.528084 2.820197 3.528069 2.150576 1.404316 13 H 4.085822 2.950139 4.085927 2.458593 2.140324 14 C 2.478035 2.400350 4.074756 3.413406 2.437407 15 H 2.578139 3.135098 4.218646 3.800591 2.741600 16 H 2.678512 2.577935 5.060044 4.293013 3.413446 11 12 13 14 15 11 H 0.000000 12 C 2.145906 0.000000 13 H 3.085666 1.090849 0.000000 14 C 2.741671 1.404268 2.140294 0.000000 15 H 2.597827 2.145868 3.085662 1.088392 0.000000 16 H 3.800659 2.150582 2.458640 1.089795 1.814468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436627 -0.000001 -0.267004 2 1 0 -1.818796 -0.000041 -1.288721 3 6 0 -0.972125 1.218767 0.253531 4 1 0 -0.830068 1.299231 1.329614 5 6 0 -0.972279 -1.218707 0.253677 6 1 0 -1.324840 -2.146489 -0.196406 7 1 0 -0.829954 -1.298991 1.329733 8 1 0 -1.324682 2.146477 -0.196714 9 1 0 1.324739 2.146447 0.196602 10 6 0 0.972210 1.218694 -0.253570 11 1 0 0.830276 1.299004 -1.329681 12 6 0 1.436569 -0.000062 0.267112 13 1 0 1.818550 -0.000114 1.288896 14 6 0 0.972247 -1.218714 -0.253715 15 1 0 0.830079 -1.298823 -1.329804 16 1 0 1.324730 -2.146566 0.196285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5089693 3.9840194 2.4284414 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7156320060 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=19758005. SCF Done: E(RB3LYP) = -234.556868408 A.U. after 9 cycles Convg = 0.2733D-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 0.000059629 0.000383537 0.000609014 2 1 -0.000035662 -0.000201332 -0.000123648 3 6 0.000806459 0.000997774 -0.000509007 4 1 -0.000063143 0.000151281 0.000122360 5 6 -0.000415358 0.001180997 -0.000498916 6 1 0.000265665 0.000163795 -0.000066256 7 1 0.000107619 0.000120880 0.000121607 8 1 -0.000194012 0.000243540 -0.000068042 9 1 -0.000266163 -0.000162120 0.000066925 10 6 0.000418904 -0.001216735 0.000504963 11 1 -0.000107500 -0.000124648 -0.000120965 12 6 -0.000072307 -0.000370823 -0.000599786 13 1 0.000034681 0.000202859 0.000122000 14 6 -0.000789206 -0.000967833 0.000493949 15 1 0.000054855 -0.000155378 -0.000119632 16 1 0.000195540 -0.000245794 0.000065433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216735 RMS 0.000436557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000452017 RMS 0.000131047 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= -5.15D-05 DEPred=-2.54D-05 R= 2.03D+00 SS= 1.41D+00 RLast= 5.69D-02 DXNew= 6.9688D-01 1.7079D-01 Trust test= 2.03D+00 RLast= 5.69D-02 DXMaxT set to 4.14D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00682 0.02284 0.02450 0.03142 0.03246 Eigenvalues --- 0.04289 0.05094 0.05359 0.05389 0.05619 Eigenvalues --- 0.05729 0.06398 0.06649 0.06670 0.07810 Eigenvalues --- 0.10080 0.10942 0.10978 0.12939 0.13966 Eigenvalues --- 0.14034 0.14299 0.14817 0.14976 0.15167 Eigenvalues --- 0.15347 0.15504 0.18106 0.28554 0.28564 Eigenvalues --- 0.30884 0.31055 0.31965 0.31981 0.32444 Eigenvalues --- 0.33570 0.36501 0.36740 0.41740 0.44852 Eigenvalues --- 0.47439 0.54775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.10473518D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.52793 -3.13972 0.60319 0.00859 Iteration 1 RMS(Cart)= 0.00513587 RMS(Int)= 0.00003388 Iteration 2 RMS(Cart)= 0.00002831 RMS(Int)= 0.00001868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001868 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06141 -0.00012 -0.00035 -0.00016 -0.00051 2.06090 R2 2.65378 0.00036 0.00201 0.00130 0.00331 2.65709 R3 2.65368 0.00035 0.00195 0.00126 0.00321 2.65690 R4 2.05677 -0.00005 -0.00034 0.00018 -0.00017 2.05661 R5 2.05942 -0.00004 -0.00206 0.00161 -0.00045 2.05897 R6 4.68233 -0.00034 -0.02053 -0.00660 -0.02713 4.65520 R7 3.79717 -0.00045 -0.03758 -0.00873 -0.04630 3.75087 R8 4.53599 -0.00027 -0.02395 -0.00540 -0.02935 4.50664 R9 4.53580 -0.00026 -0.02369 -0.00537 -0.02907 4.50673 R10 2.05941 -0.00005 -0.00207 0.00161 -0.00046 2.05896 R11 2.05676 -0.00005 -0.00034 0.00018 -0.00018 2.05659 R12 3.79766 -0.00044 -0.03721 -0.00844 -0.04564 3.75202 R13 4.53626 -0.00026 -0.02386 -0.00527 -0.02912 4.50713 R14 4.68273 -0.00034 -0.02016 -0.00640 -0.02657 4.65617 R15 4.68281 -0.00034 -0.02033 -0.00642 -0.02676 4.65605 R16 4.53600 -0.00026 -0.02350 -0.00522 -0.02872 4.50728 R17 4.68245 -0.00034 -0.02063 -0.00663 -0.02727 4.65518 R18 2.05942 -0.00004 -0.00206 0.00161 -0.00045 2.05897 R19 2.05677 -0.00005 -0.00034 0.00018 -0.00017 2.05660 R20 2.65377 0.00036 0.00201 0.00131 0.00332 2.65709 R21 2.06141 -0.00012 -0.00035 -0.00016 -0.00051 2.06090 R22 2.65368 0.00035 0.00195 0.00126 0.00321 2.65689 R23 2.05676 -0.00005 -0.00034 0.00018 -0.00018 2.05659 R24 2.05941 -0.00005 -0.00206 0.00161 -0.00046 2.05896 A1 2.05227 0.00001 -0.00106 0.00021 -0.00081 2.05146 A2 2.05229 0.00001 -0.00106 0.00022 -0.00080 2.05149 A3 2.10177 0.00000 -0.00164 -0.00094 -0.00256 2.09921 A4 2.06440 -0.00005 -0.00179 -0.00138 -0.00322 2.06118 A5 2.06991 -0.00008 -0.00614 -0.00029 -0.00645 2.06346 A6 2.24340 -0.00001 0.00411 0.00237 0.00649 2.24990 A7 1.79926 -0.00003 0.00349 0.00134 0.00485 1.80411 A8 1.60370 -0.00005 0.00323 0.00078 0.00401 1.60771 A9 1.96900 0.00007 -0.00333 -0.00011 -0.00350 1.96550 A10 1.44451 0.00007 0.00366 0.00098 0.00465 1.44915 A11 2.15512 0.00012 0.00775 0.00199 0.00975 2.16488 A12 1.54247 0.00009 0.00951 -0.00058 0.00895 1.55142 A13 1.51273 0.00004 0.00549 0.00011 0.00560 1.51833 A14 0.76160 0.00005 0.00247 0.00137 0.00385 0.76545 A15 2.07000 -0.00008 -0.00613 -0.00026 -0.00641 2.06359 A16 2.06444 -0.00005 -0.00175 -0.00136 -0.00315 2.06129 A17 1.79912 -0.00003 0.00346 0.00131 0.00478 1.80390 A18 1.60345 -0.00005 0.00330 0.00077 0.00407 1.60752 A19 2.24323 -0.00001 0.00404 0.00232 0.00636 2.24959 A20 1.96907 0.00007 -0.00329 -0.00009 -0.00344 1.96563 A21 1.51282 0.00003 0.00538 0.00008 0.00546 1.51828 A22 1.54234 0.00009 0.00959 -0.00058 0.00903 1.55136 A23 2.15499 0.00011 0.00765 0.00192 0.00958 2.16457 A24 1.44452 0.00007 0.00354 0.00092 0.00446 1.44898 A25 0.76155 0.00005 0.00243 0.00135 0.00379 0.76534 A26 1.79920 -0.00003 0.00354 0.00135 0.00491 1.80411 A27 0.76160 0.00005 0.00246 0.00137 0.00385 0.76544 A28 1.51263 0.00004 0.00558 0.00014 0.00572 1.51835 A29 2.15526 0.00011 0.00756 0.00197 0.00955 2.16481 A30 1.60365 -0.00006 0.00329 0.00079 0.00408 1.60773 A31 1.54242 0.00009 0.00956 -0.00056 0.00901 1.55143 A32 1.44464 0.00007 0.00351 0.00096 0.00446 1.44910 A33 2.24332 -0.00001 0.00418 0.00239 0.00658 2.24990 A34 1.96902 0.00007 -0.00333 -0.00012 -0.00352 1.96551 A35 2.06997 -0.00009 -0.00617 -0.00029 -0.00648 2.06349 A36 2.06434 -0.00005 -0.00174 -0.00138 -0.00317 2.06116 A37 2.05232 0.00001 -0.00108 0.00021 -0.00083 2.05148 A38 2.10168 0.00000 -0.00159 -0.00093 -0.00251 2.09917 A39 2.05234 0.00001 -0.00109 0.00022 -0.00083 2.05151 A40 1.79907 -0.00003 0.00354 0.00132 0.00487 1.80394 A41 0.76156 0.00005 0.00243 0.00134 0.00379 0.76535 A42 2.24316 -0.00001 0.00414 0.00233 0.00648 2.24964 A43 1.44469 0.00007 0.00331 0.00089 0.00419 1.44888 A44 1.54230 0.00009 0.00967 -0.00057 0.00912 1.55142 A45 1.60342 -0.00006 0.00339 0.00079 0.00417 1.60758 A46 2.15518 0.00011 0.00739 0.00189 0.00929 2.16446 A47 1.51274 0.00003 0.00553 0.00010 0.00563 1.51837 A48 2.06435 -0.00004 -0.00169 -0.00135 -0.00309 2.06126 A49 2.07005 -0.00009 -0.00616 -0.00026 -0.00643 2.06362 A50 1.96908 0.00006 -0.00332 -0.00010 -0.00347 1.96561 D1 2.87210 -0.00009 -0.00506 -0.00282 -0.00786 2.86424 D2 0.38261 -0.00001 0.01396 0.00009 0.01403 0.39664 D3 -1.59206 -0.00005 0.00178 -0.00089 0.00088 -1.59117 D4 -1.56818 -0.00001 0.00348 -0.00089 0.00260 -1.56559 D5 -1.13997 -0.00002 0.00602 -0.00046 0.00557 -1.13440 D6 -0.69032 -0.00001 -0.01465 -0.00408 -0.01872 -0.70904 D7 3.10338 0.00007 0.00437 -0.00118 0.00318 3.10655 D8 1.12871 0.00003 -0.00781 -0.00215 -0.00997 1.11874 D9 1.15258 0.00006 -0.00611 -0.00215 -0.00826 1.14432 D10 1.58079 0.00006 -0.00357 -0.00173 -0.00529 1.57551 D11 -0.38256 0.00001 -0.01378 0.00000 -0.01376 -0.39631 D12 -2.87239 0.00009 0.00510 0.00279 0.00787 -2.86452 D13 1.56812 0.00002 -0.00334 0.00094 -0.00240 1.56572 D14 1.14000 0.00002 -0.00592 0.00051 -0.00542 1.13458 D15 1.59183 0.00005 -0.00153 0.00097 -0.00056 1.59128 D16 -3.10332 -0.00007 -0.00418 0.00127 -0.00290 -3.10622 D17 0.69003 0.00001 0.01469 0.00405 0.01873 0.70876 D18 -1.15264 -0.00006 0.00625 0.00221 0.00846 -1.14418 D19 -1.58076 -0.00006 0.00367 0.00178 0.00544 -1.57532 D20 -1.12893 -0.00003 0.00806 0.00224 0.01030 -1.11863 D21 -0.94244 -0.00003 0.00135 0.00013 0.00148 -0.94096 D22 0.94270 0.00003 -0.00157 -0.00019 -0.00176 0.94094 D23 -1.56799 -0.00002 0.00330 -0.00093 0.00238 -1.56562 D24 1.15281 0.00006 -0.00631 -0.00218 -0.00849 1.14432 D25 -1.13975 -0.00002 0.00581 -0.00051 0.00531 -1.13444 D26 1.58106 0.00006 -0.00381 -0.00176 -0.00556 1.57550 D27 -1.59187 -0.00005 0.00159 -0.00094 0.00064 -1.59122 D28 1.12894 0.00003 -0.00802 -0.00219 -0.01022 1.11872 D29 0.38270 -0.00001 0.01389 0.00008 0.01395 0.39665 D30 3.10351 0.00007 0.00427 -0.00118 0.00308 3.10659 D31 2.87222 -0.00009 -0.00511 -0.00285 -0.00795 2.86427 D32 -0.69016 -0.00002 -0.01473 -0.00410 -0.01881 -0.70897 D33 -1.15288 -0.00006 0.00644 0.00224 0.00868 -1.14420 D34 -1.12916 -0.00003 0.00828 0.00227 0.01056 -1.11860 D35 -1.58105 -0.00006 0.00391 0.00182 0.00571 -1.57533 D36 0.68990 0.00002 0.01470 0.00406 0.01875 0.70865 D37 -3.10349 -0.00007 -0.00417 0.00129 -0.00287 -3.10636 D38 1.56792 0.00002 -0.00318 0.00099 -0.00219 1.56573 D39 1.59164 0.00005 -0.00134 0.00102 -0.00031 1.59133 D40 1.13976 0.00002 -0.00571 0.00057 -0.00515 1.13460 D41 -2.87248 0.00009 0.00509 0.00281 0.00788 -2.86460 D42 -0.38269 0.00001 -0.01379 0.00003 -0.01374 -0.39642 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.022768 0.001800 NO RMS Displacement 0.005134 0.001200 NO Predicted change in Energy=-3.624023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003430 -0.019805 -0.000808 2 1 0 -0.000046 -0.001478 1.089616 3 6 0 1.240444 0.015257 -0.655477 4 1 0 1.274402 -0.264127 -1.706766 5 6 0 -1.161862 0.434885 -0.655056 6 1 0 -2.102346 0.424033 -0.105060 7 1 0 -1.288814 0.183900 -1.706381 8 1 0 2.121591 -0.314160 -0.105747 9 1 0 2.520265 1.967507 -1.442401 10 6 0 1.579749 1.956507 -0.892450 11 1 0 1.706714 2.207705 0.158831 12 6 0 0.421356 2.411502 -1.546781 13 1 0 0.418012 2.393206 -2.637203 14 6 0 -0.822426 2.376718 -0.892151 15 1 0 -0.856342 2.655735 0.159225 16 1 0 -1.703625 2.706124 -1.441793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090583 0.000000 3 C 1.406074 2.141131 0.000000 4 H 2.145423 3.084307 1.088309 0.000000 5 C 1.405969 2.141054 2.438680 2.744101 0.000000 6 H 2.147862 2.455194 3.412375 3.800191 1.089553 7 H 2.145387 3.084296 2.744081 2.602076 1.088298 8 H 2.147876 2.455200 1.089559 1.812041 3.412312 9 H 3.520886 4.079213 2.463427 2.569485 4.065329 10 C 2.684640 3.202818 1.984876 2.384861 3.144538 11 H 2.812806 2.942767 2.384813 3.126867 3.469010 12 C 2.912340 3.598700 2.684644 2.812876 2.684914 13 H 3.598724 4.449546 3.202854 2.942878 3.203112 14 C 2.684878 3.203050 3.144510 3.469055 1.985484 15 H 2.812753 2.942728 3.468771 4.067872 2.385072 16 H 3.521049 4.079378 4.065292 4.214409 2.463937 6 7 8 9 10 6 H 0.000000 7 H 1.812106 0.000000 8 H 4.287957 3.800125 0.000000 9 H 5.053645 4.214264 2.674246 0.000000 10 C 4.065253 3.468900 2.463417 1.089558 0.000000 11 H 4.214269 4.067921 2.569422 1.812044 1.088307 12 C 3.521032 2.812892 3.520882 2.147893 1.406074 13 H 4.079411 2.942909 4.079250 2.455248 2.141145 14 C 2.463876 2.385149 4.065279 3.412303 2.438652 15 H 2.569604 3.126897 4.214092 3.800045 2.743990 16 H 2.674653 2.569764 5.053654 4.287984 3.412367 11 12 13 14 15 11 H 0.000000 12 C 2.145411 0.000000 13 H 3.084310 1.090581 0.000000 14 C 2.744025 1.405967 2.141066 0.000000 15 H 2.601920 2.145372 3.084301 1.088299 0.000000 16 H 3.800109 2.147876 2.455253 1.089554 1.812095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432207 0.000205 -0.263044 2 1 0 -1.817261 0.000282 -1.283389 3 6 0 -0.959333 1.219485 0.253473 4 1 0 -0.821745 1.301179 1.329954 5 6 0 -0.960016 -1.219195 0.253530 6 1 0 -1.323515 -2.143787 -0.193820 7 1 0 -0.822184 -1.300898 1.329968 8 1 0 -1.322669 2.144170 -0.193835 9 1 0 1.323337 2.143784 0.193778 10 6 0 0.959714 1.219186 -0.253474 11 1 0 0.822094 1.300865 -1.329950 12 6 0 1.432219 -0.000228 0.263063 13 1 0 1.817308 -0.000270 1.283394 14 6 0 0.959630 -1.219465 -0.253524 15 1 0 0.821679 -1.301055 -1.329956 16 1 0 1.322915 -2.144199 0.193710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103741 4.0359007 2.4460435 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2480624689 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556946786 A.U. after 11 cycles Convg = 0.3956D-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 0.000009648 0.000176431 0.000426334 2 1 -0.000047373 -0.000272054 0.000044073 3 6 0.000113626 0.000344771 -0.000295679 4 1 -0.000031041 0.000037932 -0.000094338 5 6 0.000020894 0.000285644 -0.000274198 6 1 -0.000138701 0.000481638 -0.000010817 7 1 0.000040290 0.000032700 -0.000096117 8 1 0.000292987 0.000404497 -0.000011133 9 1 0.000138166 -0.000480085 0.000010022 10 6 -0.000010997 -0.000368588 0.000295769 11 1 -0.000040014 -0.000022147 0.000093907 12 6 -0.000050107 -0.000169832 -0.000423327 13 1 0.000047676 0.000272889 -0.000044679 14 6 -0.000078608 -0.000272403 0.000276633 15 1 0.000027264 -0.000040349 0.000094825 16 1 -0.000293710 -0.000411045 0.000008729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481638 RMS 0.000223078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000325531 RMS 0.000112922 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= -7.84D-05 DEPred=-3.62D-05 R= 2.16D+00 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 6.9688D-01 3.7397D-01 Trust test= 2.16D+00 RLast= 1.25D-01 DXMaxT set to 4.14D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00510 0.02286 0.02303 0.03144 0.03177 Eigenvalues --- 0.03237 0.05074 0.05328 0.05383 0.05400 Eigenvalues --- 0.05767 0.06448 0.06690 0.07016 0.07876 Eigenvalues --- 0.10064 0.10866 0.10904 0.13789 0.13884 Eigenvalues --- 0.13987 0.14248 0.14724 0.14931 0.15135 Eigenvalues --- 0.15329 0.15531 0.18116 0.28416 0.28426 Eigenvalues --- 0.30766 0.30971 0.31882 0.32352 0.32990 Eigenvalues --- 0.34345 0.36501 0.37398 0.41756 0.44834 Eigenvalues --- 0.47439 0.55212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.49524230D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.19250 -3.25659 2.24448 -0.03984 -0.14055 Iteration 1 RMS(Cart)= 0.00316983 RMS(Int)= 0.00002111 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00001934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001934 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06090 0.00004 -0.00009 -0.00003 -0.00012 2.06078 R2 2.65709 0.00033 0.00185 0.00039 0.00223 2.65933 R3 2.65690 0.00030 0.00178 0.00030 0.00208 2.65897 R4 2.05661 0.00011 0.00019 0.00002 0.00020 2.05681 R5 2.05897 0.00019 0.00112 -0.00077 0.00032 2.05929 R6 4.65520 -0.00021 -0.01562 -0.00447 -0.02007 4.63513 R7 3.75087 -0.00015 -0.02095 -0.00282 -0.02380 3.72707 R8 4.50664 -0.00010 -0.01476 -0.00130 -0.01606 4.49059 R9 4.50673 -0.00010 -0.01468 -0.00132 -0.01599 4.49074 R10 2.05896 0.00018 0.00111 -0.00078 0.00031 2.05927 R11 2.05659 0.00011 0.00020 0.00001 0.00020 2.05678 R12 3.75202 -0.00012 -0.02049 -0.00237 -0.02289 3.72913 R13 4.50713 -0.00009 -0.01453 -0.00109 -0.01561 4.49152 R14 4.65617 -0.00021 -0.01530 -0.00416 -0.01944 4.63673 R15 4.65605 -0.00020 -0.01533 -0.00414 -0.01945 4.63660 R16 4.50728 -0.00010 -0.01440 -0.00111 -0.01551 4.49177 R17 4.65518 -0.00022 -0.01567 -0.00448 -0.02013 4.63506 R18 2.05897 0.00019 0.00112 -0.00077 0.00032 2.05929 R19 2.05660 0.00011 0.00019 0.00002 0.00020 2.05681 R20 2.65709 0.00032 0.00185 0.00038 0.00224 2.65933 R21 2.06090 0.00004 -0.00009 -0.00003 -0.00012 2.06078 R22 2.65689 0.00030 0.00178 0.00030 0.00208 2.65897 R23 2.05659 0.00011 0.00019 0.00002 0.00020 2.05678 R24 2.05896 0.00018 0.00111 -0.00078 0.00031 2.05927 A1 2.05146 0.00007 0.00096 0.00027 0.00122 2.05268 A2 2.05149 0.00007 0.00097 0.00028 0.00124 2.05273 A3 2.09921 -0.00013 -0.00217 -0.00101 -0.00318 2.09603 A4 2.06118 -0.00005 -0.00152 -0.00032 -0.00182 2.05936 A5 2.06346 0.00008 -0.00193 0.00044 -0.00146 2.06199 A6 2.24990 0.00013 0.00339 0.00137 0.00479 2.25469 A7 1.80411 0.00004 0.00172 0.00098 0.00270 1.80681 A8 1.60771 -0.00004 0.00042 0.00081 0.00124 1.60895 A9 1.96550 0.00002 -0.00023 -0.00067 -0.00084 1.96465 A10 1.44915 0.00001 0.00138 0.00066 0.00202 1.45117 A11 2.16488 0.00004 0.00394 0.00079 0.00474 2.16962 A12 1.55142 -0.00024 0.00077 -0.00151 -0.00077 1.55065 A13 1.51833 -0.00006 0.00074 -0.00067 0.00004 1.51837 A14 0.76545 0.00009 0.00287 0.00021 0.00309 0.76855 A15 2.06359 0.00009 -0.00189 0.00050 -0.00136 2.06223 A16 2.06129 -0.00004 -0.00148 -0.00028 -0.00174 2.05955 A17 1.80390 0.00004 0.00167 0.00091 0.00259 1.80649 A18 1.60752 -0.00004 0.00044 0.00077 0.00121 1.60874 A19 2.24959 0.00012 0.00330 0.00128 0.00462 2.25421 A20 1.96563 0.00002 -0.00020 -0.00062 -0.00077 1.96486 A21 1.51828 -0.00006 0.00067 -0.00071 -0.00006 1.51822 A22 1.55136 -0.00024 0.00078 -0.00154 -0.00078 1.55059 A23 2.16457 0.00003 0.00383 0.00066 0.00450 2.16907 A24 1.44898 0.00000 0.00129 0.00056 0.00183 1.45081 A25 0.76534 0.00009 0.00283 0.00017 0.00302 0.76836 A26 1.80411 0.00004 0.00175 0.00098 0.00273 1.80685 A27 0.76544 0.00009 0.00287 0.00021 0.00310 0.76854 A28 1.51835 -0.00006 0.00078 -0.00067 0.00009 1.51844 A29 2.16481 0.00004 0.00388 0.00080 0.00469 2.16950 A30 1.60773 -0.00004 0.00045 0.00081 0.00127 1.60900 A31 1.55143 -0.00024 0.00079 -0.00151 -0.00074 1.55069 A32 1.44910 0.00001 0.00133 0.00066 0.00197 1.45107 A33 2.24990 0.00013 0.00343 0.00137 0.00483 2.25474 A34 1.96551 0.00002 -0.00024 -0.00067 -0.00086 1.96464 A35 2.06349 0.00008 -0.00196 0.00044 -0.00149 2.06199 A36 2.06116 -0.00005 -0.00148 -0.00033 -0.00179 2.05938 A37 2.05148 0.00007 0.00093 0.00028 0.00120 2.05268 A38 2.09917 -0.00013 -0.00212 -0.00101 -0.00314 2.09604 A39 2.05151 0.00007 0.00094 0.00028 0.00121 2.05272 A40 1.80394 0.00004 0.00170 0.00090 0.00261 1.80654 A41 0.76535 0.00009 0.00282 0.00017 0.00301 0.76836 A42 2.24964 0.00012 0.00334 0.00127 0.00464 2.25428 A43 1.44888 0.00001 0.00120 0.00058 0.00176 1.45064 A44 1.55142 -0.00024 0.00080 -0.00154 -0.00077 1.55065 A45 1.60758 -0.00004 0.00046 0.00076 0.00123 1.60881 A46 2.16446 0.00003 0.00373 0.00068 0.00442 2.16889 A47 1.51837 -0.00007 0.00071 -0.00071 -0.00003 1.51834 A48 2.06126 -0.00004 -0.00143 -0.00028 -0.00169 2.05957 A49 2.06362 0.00009 -0.00191 0.00050 -0.00138 2.06224 A50 1.96561 0.00002 -0.00020 -0.00062 -0.00077 1.96483 D1 2.86424 -0.00004 -0.00506 -0.00159 -0.00666 2.85757 D2 0.39664 -0.00014 0.00039 -0.00050 -0.00009 0.39655 D3 -1.59117 0.00003 -0.00187 0.00012 -0.00175 -1.59292 D4 -1.56559 -0.00005 -0.00181 -0.00027 -0.00208 -1.56767 D5 -1.13440 -0.00005 -0.00061 -0.00017 -0.00078 -1.13518 D6 -0.70904 0.00000 -0.00546 -0.00267 -0.00814 -0.71718 D7 3.10655 -0.00010 -0.00001 -0.00158 -0.00157 3.10498 D8 1.11874 0.00007 -0.00228 -0.00096 -0.00323 1.11551 D9 1.14432 -0.00001 -0.00222 -0.00135 -0.00356 1.14076 D10 1.57551 -0.00001 -0.00101 -0.00126 -0.00226 1.57325 D11 -0.39631 0.00014 -0.00023 0.00063 0.00038 -0.39593 D12 -2.86452 0.00003 0.00505 0.00149 0.00655 -2.85797 D13 1.56572 0.00006 0.00191 0.00033 0.00224 1.56796 D14 1.13458 0.00005 0.00070 0.00025 0.00094 1.13552 D15 1.59128 -0.00003 0.00203 -0.00006 0.00197 1.59325 D16 -3.10622 0.00010 0.00018 0.00171 0.00187 -3.10435 D17 0.70876 -0.00001 0.00545 0.00257 0.00804 0.71679 D18 -1.14418 0.00002 0.00232 0.00141 0.00372 -1.14046 D19 -1.57532 0.00001 0.00111 0.00133 0.00243 -1.57290 D20 -1.11863 -0.00007 0.00244 0.00103 0.00346 -1.11517 D21 -0.94096 -0.00010 -0.00090 -0.00028 -0.00116 -0.94212 D22 0.94094 0.00011 0.00077 0.00025 0.00100 0.94193 D23 -1.56562 -0.00005 -0.00189 -0.00028 -0.00218 -1.56779 D24 1.14432 -0.00002 -0.00234 -0.00134 -0.00367 1.14065 D25 -1.13444 -0.00005 -0.00071 -0.00018 -0.00089 -1.13532 D26 1.57550 -0.00001 -0.00115 -0.00124 -0.00238 1.57312 D27 -1.59122 0.00003 -0.00195 0.00011 -0.00184 -1.59306 D28 1.11872 0.00007 -0.00239 -0.00095 -0.00333 1.11538 D29 0.39665 -0.00014 0.00035 -0.00050 -0.00013 0.39651 D30 3.10659 -0.00010 -0.00009 -0.00156 -0.00163 3.10496 D31 2.86427 -0.00004 -0.00511 -0.00161 -0.00674 2.85753 D32 -0.70897 0.00000 -0.00556 -0.00267 -0.00823 -0.71721 D33 -1.14420 0.00002 0.00244 0.00140 0.00384 -1.14036 D34 -1.11860 -0.00007 0.00256 0.00101 0.00357 -1.11503 D35 -1.57533 0.00001 0.00126 0.00132 0.00256 -1.57277 D36 0.70865 -0.00001 0.00552 0.00257 0.00810 0.71675 D37 -3.10636 0.00011 0.00028 0.00172 0.00196 -3.10439 D38 1.56573 0.00006 0.00200 0.00034 0.00234 1.56807 D39 1.59133 -0.00003 0.00212 -0.00005 0.00207 1.59340 D40 1.13460 0.00005 0.00081 0.00026 0.00107 1.13567 D41 -2.86460 0.00003 0.00507 0.00151 0.00661 -2.85799 D42 -0.39642 0.00014 -0.00017 0.00066 0.00047 -0.39596 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.011654 0.001800 NO RMS Displacement 0.003170 0.001200 NO Predicted change in Energy=-6.386261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003012 -0.017443 -0.000254 2 1 0 -0.000202 -0.002669 1.090160 3 6 0 1.241391 0.021424 -0.656242 4 1 0 1.274087 -0.260986 -1.706871 5 6 0 -1.160700 0.440793 -0.655707 6 1 0 -2.101506 0.429297 -0.105948 7 1 0 -1.287536 0.186652 -1.706394 8 1 0 2.122612 -0.308855 -0.106812 9 1 0 2.519412 1.962165 -1.441385 10 6 0 1.578561 1.950357 -0.891689 11 1 0 1.705437 2.204774 0.158940 12 6 0 0.420958 2.409184 -1.547285 13 1 0 0.418291 2.394521 -2.637701 14 6 0 -0.823354 2.370765 -0.891505 15 1 0 -0.856186 2.652659 0.159247 16 1 0 -1.704612 2.700871 -1.440956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090518 0.000000 3 C 1.407256 2.142908 0.000000 4 H 2.145422 3.084465 1.088415 0.000000 5 C 1.407068 2.142770 2.438424 2.743288 0.000000 6 H 2.148121 2.456165 3.412351 3.799220 1.089716 7 H 2.145360 3.084443 2.743281 2.600440 1.088402 8 H 2.148150 2.456182 1.089728 1.811760 3.412242 9 H 3.515441 4.076487 2.452807 2.561976 4.058952 10 C 2.677362 3.199145 1.972283 2.376398 3.136562 11 H 2.807559 2.940948 2.376315 3.122065 3.462661 12 C 2.908878 3.598684 2.677399 2.807687 2.677894 13 H 3.598776 4.451809 3.199260 2.941181 3.199776 14 C 2.677840 3.199651 3.136547 3.462686 1.973372 15 H 2.807631 2.941100 3.462405 4.063224 2.376810 16 H 3.515721 4.076848 4.058835 4.209032 2.453652 6 7 8 9 10 6 H 0.000000 7 H 1.811864 0.000000 8 H 4.288127 3.799117 0.000000 9 H 5.048362 4.208982 2.663845 0.000000 10 C 4.058806 3.462500 2.452767 1.089727 0.000000 11 H 4.208954 4.063271 2.561833 1.811754 1.088415 12 C 3.515711 2.807830 3.515441 2.148151 1.407257 13 H 4.076917 2.941404 4.076561 2.456179 2.142910 14 C 2.453583 2.376943 4.058919 3.412244 2.438429 15 H 2.562125 3.122157 4.208870 3.799140 2.743299 16 H 2.664549 2.562363 5.048369 4.288130 3.412358 11 12 13 14 15 11 H 0.000000 12 C 2.145431 0.000000 13 H 3.084469 1.090518 0.000000 14 C 2.743314 1.407066 2.142766 0.000000 15 H 2.600484 2.145374 3.084452 1.088403 0.000000 16 H 3.799238 2.148123 2.456169 1.089716 1.811850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430784 -0.000166 -0.261162 2 1 0 1.821512 -0.000276 -1.279278 3 6 0 0.952710 -1.219326 0.254069 4 1 0 0.815873 -1.300303 1.330807 5 6 0 0.953566 1.219098 0.254104 6 1 0 1.318613 2.143907 -0.191934 7 1 0 0.816369 1.300138 1.330779 8 1 0 1.317763 -2.144220 -0.191817 9 1 0 -1.318313 -2.143903 0.191813 10 6 0 -0.952996 -1.219103 -0.254050 11 1 0 -0.816080 -1.300135 -1.330774 12 6 0 -1.430821 0.000179 0.261128 13 1 0 -1.821675 0.000168 1.279196 14 6 0 -0.953249 1.219327 -0.254081 15 1 0 -0.815872 1.300348 -1.330735 16 1 0 -1.318146 2.144227 0.191891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5122583 4.0612854 2.4552800 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5103279196 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=19758005. SCF Done: E(RB3LYP) = -234.556973402 A.U. after 13 cycles Convg = 0.1497D-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 -0.000062232 -0.000137056 -0.000006388 2 1 -0.000013178 -0.000077880 0.000018200 3 6 -0.000174979 0.000151623 0.000017425 4 1 0.000028830 -0.000056380 -0.000050257 5 6 0.000232781 -0.000059112 0.000054117 6 1 -0.000137172 0.000332699 -0.000076559 7 1 -0.000046441 -0.000024780 -0.000051627 8 1 0.000240760 0.000263315 -0.000077949 9 1 0.000137409 -0.000330444 0.000077055 10 6 -0.000215771 -0.000084812 -0.000014366 11 1 0.000046333 0.000047036 0.000048756 12 6 -0.000011923 0.000144922 0.000004443 13 1 0.000014090 0.000077568 -0.000018309 14 6 0.000236222 -0.000022154 -0.000047984 15 1 -0.000032299 0.000045265 0.000048885 16 1 -0.000242429 -0.000269811 0.000074557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332699 RMS 0.000132926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000218857 RMS 0.000067016 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= -2.66D-05 DEPred=-6.39D-06 R= 4.17D+00 SS= 1.41D+00 RLast= 6.78D-02 DXNew= 6.9688D-01 2.0347D-01 Trust test= 4.17D+00 RLast= 6.78D-02 DXMaxT set to 4.14D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00441 0.01689 0.02286 0.02917 0.03147 Eigenvalues --- 0.03232 0.04914 0.05063 0.05384 0.05409 Eigenvalues --- 0.05773 0.06467 0.06700 0.06865 0.07894 Eigenvalues --- 0.10043 0.10817 0.10856 0.12454 0.13859 Eigenvalues --- 0.13968 0.14231 0.14870 0.14909 0.15120 Eigenvalues --- 0.15317 0.15712 0.18110 0.28353 0.28365 Eigenvalues --- 0.30717 0.30935 0.31866 0.32267 0.32331 Eigenvalues --- 0.33734 0.36501 0.37352 0.41768 0.44814 Eigenvalues --- 0.47439 0.52607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.93578334D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23732 -1.95000 1.40872 -0.69926 0.00321 Iteration 1 RMS(Cart)= 0.00209713 RMS(Int)= 0.00001070 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000984 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06078 0.00002 0.00009 -0.00015 -0.00006 2.06072 R2 2.65933 0.00006 0.00116 -0.00020 0.00096 2.66029 R3 2.65897 0.00001 0.00102 -0.00034 0.00068 2.65965 R4 2.05681 0.00006 0.00035 -0.00012 0.00024 2.05704 R5 2.05929 0.00011 0.00036 -0.00003 0.00034 2.05962 R6 4.63513 -0.00011 -0.01040 -0.00203 -0.01244 4.62269 R7 3.72707 -0.00001 -0.00863 -0.00134 -0.00996 3.71711 R8 4.49059 0.00000 -0.00533 -0.00051 -0.00584 4.48474 R9 4.49074 0.00000 -0.00535 -0.00052 -0.00587 4.48487 R10 2.05927 0.00010 0.00035 -0.00004 0.00032 2.05959 R11 2.05678 0.00006 0.00034 -0.00012 0.00022 2.05700 R12 3.72913 0.00003 -0.00786 -0.00055 -0.00840 3.72073 R13 4.49152 0.00001 -0.00495 -0.00013 -0.00508 4.48644 R14 4.63673 -0.00009 -0.00989 -0.00145 -0.01135 4.62538 R15 4.63660 -0.00009 -0.00986 -0.00144 -0.01131 4.62529 R16 4.49177 0.00000 -0.00497 -0.00017 -0.00514 4.48664 R17 4.63506 -0.00011 -0.01043 -0.00202 -0.01245 4.62261 R18 2.05929 0.00011 0.00036 -0.00003 0.00034 2.05963 R19 2.05681 0.00006 0.00035 -0.00012 0.00024 2.05704 R20 2.65933 0.00006 0.00116 -0.00020 0.00096 2.66029 R21 2.06078 0.00002 0.00009 -0.00015 -0.00006 2.06072 R22 2.65897 0.00001 0.00102 -0.00034 0.00068 2.65965 R23 2.05678 0.00006 0.00034 -0.00013 0.00022 2.05700 R24 2.05927 0.00010 0.00034 -0.00004 0.00032 2.05959 A1 2.05268 0.00002 0.00114 -0.00038 0.00074 2.05342 A2 2.05273 0.00003 0.00116 -0.00036 0.00078 2.05351 A3 2.09603 -0.00006 -0.00256 0.00046 -0.00211 2.09392 A4 2.05936 -0.00001 -0.00106 0.00005 -0.00102 2.05834 A5 2.06199 0.00012 0.00044 0.00056 0.00098 2.06297 A6 2.25469 0.00009 0.00332 0.00030 0.00361 2.25830 A7 1.80681 0.00004 0.00191 0.00004 0.00195 1.80877 A8 1.60895 0.00001 0.00093 0.00033 0.00127 1.61022 A9 1.96465 -0.00006 -0.00029 -0.00063 -0.00094 1.96372 A10 1.45117 0.00000 0.00105 0.00016 0.00122 1.45239 A11 2.16962 0.00000 0.00198 0.00035 0.00232 2.17194 A12 1.55065 -0.00021 -0.00321 -0.00073 -0.00393 1.54672 A13 1.51837 -0.00006 -0.00136 -0.00056 -0.00191 1.51646 A14 0.76855 0.00003 0.00151 0.00004 0.00154 0.77008 A15 2.06223 0.00012 0.00054 0.00066 0.00118 2.06341 A16 2.05955 0.00000 -0.00099 0.00013 -0.00087 2.05868 A17 1.80649 0.00004 0.00180 -0.00009 0.00172 1.80821 A18 1.60874 0.00001 0.00087 0.00023 0.00111 1.60985 A19 2.25421 0.00009 0.00317 0.00012 0.00327 2.25748 A20 1.96486 -0.00006 -0.00022 -0.00055 -0.00079 1.96407 A21 1.51822 -0.00006 -0.00142 -0.00061 -0.00202 1.51620 A22 1.55059 -0.00022 -0.00324 -0.00078 -0.00402 1.54657 A23 2.16907 -0.00002 0.00177 0.00012 0.00188 2.17095 A24 1.45081 -0.00001 0.00090 0.00000 0.00091 1.45172 A25 0.76836 0.00002 0.00145 -0.00003 0.00141 0.76976 A26 1.80685 0.00004 0.00192 0.00003 0.00195 1.80880 A27 0.76854 0.00003 0.00152 0.00004 0.00154 0.77009 A28 1.51844 -0.00006 -0.00134 -0.00057 -0.00191 1.51653 A29 2.16950 0.00000 0.00199 0.00037 0.00234 2.17185 A30 1.60900 0.00001 0.00094 0.00032 0.00127 1.61027 A31 1.55069 -0.00021 -0.00320 -0.00073 -0.00392 1.54676 A32 1.45107 0.00001 0.00106 0.00017 0.00123 1.45230 A33 2.25474 0.00009 0.00333 0.00029 0.00361 2.25835 A34 1.96464 -0.00006 -0.00031 -0.00062 -0.00095 1.96370 A35 2.06199 0.00012 0.00044 0.00056 0.00097 2.06296 A36 2.05938 -0.00001 -0.00106 0.00005 -0.00102 2.05836 A37 2.05268 0.00002 0.00114 -0.00038 0.00074 2.05343 A38 2.09604 -0.00006 -0.00255 0.00046 -0.00211 2.09393 A39 2.05272 0.00003 0.00116 -0.00036 0.00078 2.05351 A40 1.80654 0.00004 0.00179 -0.00009 0.00170 1.80824 A41 0.76836 0.00002 0.00144 -0.00003 0.00140 0.76976 A42 2.25428 0.00008 0.00315 0.00011 0.00325 2.25753 A43 1.45064 0.00000 0.00091 0.00003 0.00095 1.45159 A44 1.55065 -0.00022 -0.00325 -0.00079 -0.00403 1.54661 A45 1.60881 0.00001 0.00086 0.00022 0.00109 1.60990 A46 2.16889 -0.00001 0.00178 0.00015 0.00192 2.17081 A47 1.51834 -0.00006 -0.00144 -0.00062 -0.00205 1.51629 A48 2.05957 0.00000 -0.00098 0.00013 -0.00087 2.05870 A49 2.06224 0.00012 0.00054 0.00066 0.00118 2.06341 A50 1.96483 -0.00006 -0.00022 -0.00054 -0.00078 1.96405 D1 2.85757 -0.00002 -0.00414 0.00008 -0.00405 2.85352 D2 0.39655 -0.00007 -0.00255 0.00034 -0.00222 0.39434 D3 -1.59292 0.00005 -0.00105 0.00060 -0.00045 -1.59337 D4 -1.56767 -0.00002 -0.00186 0.00065 -0.00121 -1.56888 D5 -1.13518 -0.00001 -0.00153 0.00079 -0.00075 -1.13593 D6 -0.71718 -0.00004 -0.00461 -0.00072 -0.00532 -0.72251 D7 3.10498 -0.00009 -0.00302 -0.00046 -0.00349 3.10149 D8 1.11551 0.00003 -0.00152 -0.00021 -0.00172 1.11379 D9 1.14076 -0.00004 -0.00233 -0.00015 -0.00248 1.13828 D10 1.57325 -0.00003 -0.00201 -0.00001 -0.00202 1.57123 D11 -0.39593 0.00008 0.00277 -0.00011 0.00267 -0.39326 D12 -2.85797 0.00000 0.00399 -0.00028 0.00370 -2.85427 D13 1.56796 0.00002 0.00196 -0.00056 0.00140 1.56936 D14 1.13552 0.00002 0.00166 -0.00067 0.00100 1.13652 D15 1.59325 -0.00005 0.00118 -0.00051 0.00067 1.59392 D16 -3.10435 0.00010 0.00325 0.00069 0.00395 -3.10040 D17 0.71679 0.00002 0.00447 0.00053 0.00498 0.72178 D18 -1.14046 0.00005 0.00244 0.00025 0.00268 -1.13778 D19 -1.57290 0.00004 0.00214 0.00014 0.00228 -1.57062 D20 -1.11517 -0.00003 0.00166 0.00030 0.00195 -1.11321 D21 -0.94212 -0.00003 -0.00119 0.00048 -0.00071 -0.94282 D22 0.94193 0.00004 0.00112 -0.00051 0.00060 0.94253 D23 -1.56779 -0.00002 -0.00189 0.00067 -0.00122 -1.56902 D24 1.14065 -0.00004 -0.00234 -0.00013 -0.00247 1.13819 D25 -1.13532 -0.00001 -0.00157 0.00081 -0.00076 -1.13609 D26 1.57312 -0.00003 -0.00202 0.00001 -0.00201 1.57112 D27 -1.59306 0.00005 -0.00108 0.00062 -0.00046 -1.59353 D28 1.11538 0.00003 -0.00153 -0.00018 -0.00171 1.11368 D29 0.39651 -0.00007 -0.00256 0.00034 -0.00223 0.39428 D30 3.10496 -0.00009 -0.00301 -0.00045 -0.00347 3.10149 D31 2.85753 -0.00002 -0.00418 0.00009 -0.00409 2.85344 D32 -0.71721 -0.00004 -0.00463 -0.00071 -0.00533 -0.72254 D33 -1.14036 0.00005 0.00246 0.00023 0.00268 -1.13768 D34 -1.11503 -0.00003 0.00167 0.00027 0.00194 -1.11309 D35 -1.57277 0.00004 0.00216 0.00011 0.00227 -1.57050 D36 0.71675 0.00003 0.00449 0.00053 0.00501 0.72177 D37 -3.10439 0.00010 0.00329 0.00069 0.00399 -3.10040 D38 1.56807 0.00002 0.00200 -0.00057 0.00143 1.56950 D39 1.59340 -0.00005 0.00122 -0.00053 0.00069 1.59409 D40 1.13567 0.00002 0.00170 -0.00069 0.00102 1.13668 D41 -2.85799 0.00000 0.00404 -0.00028 0.00376 -2.85424 D42 -0.39596 0.00008 0.00284 -0.00011 0.00274 -0.39322 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.009514 0.001800 NO RMS Displacement 0.002097 0.001200 NO Predicted change in Energy=-3.759784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003030 -0.017488 0.000241 2 1 0 -0.000552 -0.004864 1.090651 3 6 0 1.241484 0.024069 -0.656466 4 1 0 1.273592 -0.260184 -1.706747 5 6 0 -1.159952 0.442925 -0.655809 6 1 0 -2.101621 0.434146 -0.107142 7 1 0 -1.286807 0.187175 -1.706225 8 1 0 2.124377 -0.304147 -0.108132 9 1 0 2.519471 1.957130 -1.440071 10 6 0 1.577749 1.947825 -0.891463 11 1 0 1.704711 2.204192 0.158813 12 6 0 0.420953 2.409221 -1.547774 13 1 0 0.418704 2.396711 -2.638186 14 6 0 -0.823379 2.368512 -0.891396 15 1 0 -0.855688 2.651961 0.159075 16 1 0 -1.706370 2.696323 -1.439773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090487 0.000000 3 C 1.407766 2.143807 0.000000 4 H 2.145337 3.084488 1.088540 0.000000 5 C 1.407427 2.143560 2.437691 2.742439 0.000000 6 H 2.149323 2.458033 3.412663 3.799064 1.089886 7 H 2.145227 3.084453 2.742418 2.599187 1.088519 8 H 2.149367 2.458043 1.089907 1.811446 3.412461 9 H 3.512353 4.074861 2.446225 2.557306 4.055372 10 C 2.675154 3.198876 1.967012 2.373289 3.132932 11 H 2.806667 2.942137 2.373224 3.120789 3.460053 12 C 2.909472 3.600939 2.675192 2.806776 2.676039 13 H 3.601043 4.455061 3.199002 2.942364 3.199884 14 C 2.676002 3.199761 3.132932 3.460076 1.968926 15 H 2.806815 2.942416 3.459632 4.061491 2.374122 16 H 3.512802 4.075448 4.055164 4.206231 2.447647 6 7 8 9 10 6 H 0.000000 7 H 1.811624 0.000000 8 H 4.290004 3.798879 0.000000 9 H 5.044865 4.206107 2.653965 0.000000 10 C 4.055138 3.459683 2.446178 1.089907 0.000000 11 H 4.206180 4.061515 2.557174 1.811436 1.088541 12 C 3.512794 2.806963 3.512348 2.149364 1.407767 13 H 4.075522 2.942681 4.074939 2.458035 2.143811 14 C 2.447597 2.374225 4.055351 3.412466 2.437702 15 H 2.557719 3.120958 4.206038 3.798915 2.742454 16 H 2.655104 2.557900 5.044870 4.290004 3.412672 11 12 13 14 15 11 H 0.000000 12 C 2.145346 0.000000 13 H 3.084490 1.090486 0.000000 14 C 2.742476 1.407427 2.143558 0.000000 15 H 2.599257 2.145243 3.084461 1.088520 0.000000 16 H 3.799097 2.149324 2.458028 1.089886 1.811614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431259 -0.000017 0.260230 2 1 0 -1.824982 -0.000130 1.277159 3 6 0 -0.950067 -1.218871 -0.254214 4 1 0 -0.814114 -1.299601 -1.331210 5 6 0 -0.951092 1.218820 -0.254287 6 1 0 -1.313724 2.144983 0.191327 7 1 0 -0.814430 1.299587 -1.331169 8 1 0 -1.313076 -2.145021 0.191169 9 1 0 1.313205 -2.144960 -0.191167 10 6 0 0.950106 -1.218834 0.254195 11 1 0 0.814077 -1.299600 1.331179 12 6 0 1.431289 0.000047 -0.260196 13 1 0 1.825153 -0.000045 -1.277070 14 6 0 0.951023 1.218868 0.254266 15 1 0 0.814232 1.299657 1.331131 16 1 0 1.313663 2.145044 -0.191312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5142090 4.0695918 2.4585246 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6050739948 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=19758005. SCF Done: E(RB3LYP) = -234.556982177 A.U. after 13 cycles Convg = 0.2901D-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 -0.000083485 -0.000105362 -0.000092667 2 1 0.000012687 0.000069465 0.000012384 3 6 -0.000084329 0.000107486 0.000047095 4 1 0.000044860 -0.000022853 -0.000016367 5 6 0.000141363 -0.000178844 0.000108839 6 1 -0.000012368 0.000087763 -0.000051415 7 1 -0.000049476 0.000025315 -0.000017307 8 1 0.000040423 0.000072876 -0.000055322 9 1 0.000012995 -0.000083999 0.000054450 10 6 -0.000114737 -0.000070744 -0.000044233 11 1 0.000049150 0.000008489 0.000015076 12 6 -0.000042909 0.000124955 0.000090762 13 1 -0.000011807 -0.000071374 -0.000012182 14 6 0.000191862 0.000119537 -0.000104183 15 1 -0.000052560 -0.000002591 0.000015101 16 1 -0.000041669 -0.000080118 0.000049967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191862 RMS 0.000076771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102454 RMS 0.000026613 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= -8.77D-06 DEPred=-3.76D-06 R= 2.33D+00 SS= 1.41D+00 RLast= 3.71D-02 DXNew= 6.9688D-01 1.1139D-01 Trust test= 2.33D+00 RLast= 3.71D-02 DXMaxT set to 4.14D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00430 0.01668 0.02287 0.03023 0.03159 Eigenvalues --- 0.03230 0.03774 0.05056 0.05377 0.05423 Eigenvalues --- 0.05768 0.06279 0.06471 0.06702 0.07892 Eigenvalues --- 0.10020 0.10651 0.10783 0.10825 0.13840 Eigenvalues --- 0.13955 0.14216 0.14747 0.14896 0.15111 Eigenvalues --- 0.15315 0.15707 0.18100 0.28328 0.28342 Eigenvalues --- 0.30701 0.30914 0.31525 0.31881 0.32342 Eigenvalues --- 0.33426 0.36501 0.36897 0.41781 0.44812 Eigenvalues --- 0.47439 0.52378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.77987279D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62003 -1.11096 0.70784 -0.40819 0.19127 Iteration 1 RMS(Cart)= 0.00053936 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06072 0.00001 -0.00005 0.00010 0.00004 2.06076 R2 2.66029 -0.00003 0.00001 0.00007 0.00008 2.66037 R3 2.65965 -0.00010 -0.00011 -0.00014 -0.00025 2.65940 R4 2.05704 0.00002 0.00002 0.00009 0.00011 2.05715 R5 2.05962 0.00000 0.00005 -0.00007 -0.00002 2.05960 R6 4.62269 -0.00005 -0.00240 -0.00098 -0.00338 4.61931 R7 3.71711 -0.00001 -0.00118 -0.00082 -0.00200 3.71511 R8 4.48474 0.00000 -0.00035 -0.00054 -0.00089 4.48385 R9 4.48487 0.00000 -0.00037 -0.00055 -0.00092 4.48394 R10 2.05959 -0.00001 0.00005 -0.00009 -0.00004 2.05954 R11 2.05700 0.00001 0.00001 0.00008 0.00008 2.05709 R12 3.72073 0.00006 -0.00055 0.00036 -0.00019 3.72054 R13 4.48644 0.00002 -0.00005 0.00004 -0.00001 4.48643 R14 4.62538 -0.00002 -0.00195 -0.00012 -0.00207 4.62331 R15 4.62529 -0.00001 -0.00194 -0.00011 -0.00205 4.62324 R16 4.48664 0.00001 -0.00009 0.00001 -0.00008 4.48656 R17 4.62261 -0.00005 -0.00240 -0.00097 -0.00336 4.61924 R18 2.05963 0.00001 0.00005 -0.00008 -0.00002 2.05960 R19 2.05704 0.00002 0.00002 0.00009 0.00011 2.05715 R20 2.66029 -0.00003 0.00001 0.00007 0.00008 2.66037 R21 2.06072 0.00001 -0.00005 0.00009 0.00004 2.06076 R22 2.65965 -0.00010 -0.00011 -0.00014 -0.00025 2.65940 R23 2.05700 0.00001 0.00001 0.00008 0.00008 2.05709 R24 2.05959 -0.00001 0.00005 -0.00009 -0.00004 2.05954 A1 2.05342 -0.00001 -0.00005 -0.00005 -0.00009 2.05333 A2 2.05351 0.00000 -0.00004 -0.00002 -0.00005 2.05346 A3 2.09392 0.00000 -0.00018 -0.00016 -0.00034 2.09358 A4 2.05834 0.00002 -0.00013 0.00018 0.00005 2.05839 A5 2.06297 0.00004 0.00057 -0.00010 0.00048 2.06345 A6 2.25830 0.00002 0.00073 0.00022 0.00095 2.25925 A7 1.80877 0.00001 0.00037 0.00012 0.00049 1.80926 A8 1.61022 0.00002 0.00042 0.00010 0.00052 1.61074 A9 1.96372 -0.00005 -0.00044 -0.00013 -0.00057 1.96314 A10 1.45239 -0.00001 0.00025 -0.00005 0.00021 1.45259 A11 2.17194 0.00000 0.00038 0.00013 0.00051 2.17245 A12 1.54672 -0.00005 -0.00126 -0.00015 -0.00141 1.54531 A13 1.51646 -0.00003 -0.00070 -0.00021 -0.00092 1.51554 A14 0.77008 0.00000 0.00015 0.00011 0.00026 0.77035 A15 2.06341 0.00004 0.00066 0.00006 0.00072 2.06413 A16 2.05868 0.00004 -0.00007 0.00029 0.00022 2.05890 A17 1.80821 0.00000 0.00027 -0.00007 0.00020 1.80841 A18 1.60985 0.00001 0.00034 -0.00005 0.00029 1.61014 A19 2.25748 0.00001 0.00059 -0.00005 0.00054 2.25802 A20 1.96407 -0.00005 -0.00038 -0.00002 -0.00039 1.96367 A21 1.51620 -0.00003 -0.00074 -0.00029 -0.00103 1.51517 A22 1.54657 -0.00006 -0.00130 -0.00022 -0.00153 1.54504 A23 2.17095 -0.00003 0.00020 -0.00021 -0.00001 2.17095 A24 1.45172 -0.00002 0.00013 -0.00026 -0.00013 1.45159 A25 0.76976 -0.00001 0.00010 0.00000 0.00011 0.76987 A26 1.80880 0.00001 0.00037 0.00011 0.00048 1.80928 A27 0.77009 0.00000 0.00015 0.00011 0.00026 0.77035 A28 1.51653 -0.00003 -0.00071 -0.00022 -0.00094 1.51560 A29 2.17185 0.00000 0.00040 0.00014 0.00054 2.17238 A30 1.61027 0.00002 0.00042 0.00009 0.00050 1.61077 A31 1.54676 -0.00005 -0.00126 -0.00016 -0.00142 1.54534 A32 1.45230 0.00000 0.00027 -0.00004 0.00023 1.45253 A33 2.25835 0.00002 0.00073 0.00021 0.00094 2.25929 A34 1.96370 -0.00005 -0.00044 -0.00013 -0.00057 1.96313 A35 2.06296 0.00004 0.00057 -0.00010 0.00048 2.06345 A36 2.05836 0.00002 -0.00014 0.00017 0.00004 2.05840 A37 2.05343 -0.00001 -0.00005 -0.00005 -0.00009 2.05334 A38 2.09393 0.00000 -0.00019 -0.00016 -0.00034 2.09359 A39 2.05351 0.00000 -0.00003 -0.00002 -0.00005 2.05346 A40 1.80824 0.00000 0.00027 -0.00008 0.00019 1.80843 A41 0.76976 -0.00001 0.00010 0.00000 0.00011 0.76987 A42 2.25753 0.00001 0.00058 -0.00006 0.00052 2.25805 A43 1.45159 -0.00002 0.00016 -0.00024 -0.00009 1.45151 A44 1.54661 -0.00006 -0.00131 -0.00023 -0.00154 1.54508 A45 1.60990 0.00001 0.00033 -0.00005 0.00027 1.61017 A46 2.17081 -0.00003 0.00022 -0.00018 0.00004 2.17085 A47 1.51629 -0.00003 -0.00076 -0.00030 -0.00106 1.51523 A48 2.05870 0.00004 -0.00008 0.00028 0.00021 2.05891 A49 2.06341 0.00004 0.00066 0.00006 0.00072 2.06413 A50 1.96405 -0.00004 -0.00038 -0.00001 -0.00039 1.96366 D1 2.85352 0.00000 -0.00053 0.00044 -0.00009 2.85343 D2 0.39434 0.00001 -0.00039 0.00058 0.00019 0.39453 D3 -1.59337 0.00002 0.00029 0.00072 0.00100 -1.59237 D4 -1.56888 0.00001 0.00012 0.00068 0.00081 -1.56807 D5 -1.13593 0.00002 0.00018 0.00077 0.00095 -1.13498 D6 -0.72251 -0.00002 -0.00118 -0.00013 -0.00131 -0.72381 D7 3.10149 -0.00001 -0.00103 0.00001 -0.00102 3.10047 D8 1.11379 0.00000 -0.00036 0.00015 -0.00021 1.11358 D9 1.13828 -0.00001 -0.00052 0.00011 -0.00041 1.13787 D10 1.57123 0.00000 -0.00046 0.00020 -0.00026 1.57097 D11 -0.39326 0.00001 0.00057 -0.00023 0.00033 -0.39293 D12 -2.85427 -0.00002 0.00038 -0.00072 -0.00034 -2.85461 D13 1.56936 -0.00001 -0.00005 -0.00054 -0.00059 1.56877 D14 1.13652 -0.00001 -0.00009 -0.00058 -0.00067 1.13585 D15 1.59392 -0.00003 -0.00021 -0.00058 -0.00079 1.59314 D16 -3.10040 0.00004 0.00121 0.00035 0.00156 -3.09884 D17 0.72178 0.00000 0.00103 -0.00015 0.00088 0.72266 D18 -1.13778 0.00002 0.00060 0.00003 0.00063 -1.13714 D19 -1.57062 0.00001 0.00056 0.00000 0.00056 -1.57006 D20 -1.11321 0.00000 0.00044 0.00000 0.00044 -1.11278 D21 -0.94282 0.00001 0.00009 -0.00019 -0.00010 -0.94293 D22 0.94253 0.00000 -0.00012 0.00014 0.00002 0.94256 D23 -1.56902 0.00001 0.00013 0.00070 0.00083 -1.56818 D24 1.13819 -0.00001 -0.00050 0.00013 -0.00038 1.13781 D25 -1.13609 0.00003 0.00020 0.00079 0.00098 -1.13510 D26 1.57112 0.00000 -0.00044 0.00021 -0.00022 1.57089 D27 -1.59353 0.00002 0.00029 0.00074 0.00103 -1.59249 D28 1.11368 0.00000 -0.00034 0.00016 -0.00017 1.11350 D29 0.39428 0.00001 -0.00038 0.00058 0.00020 0.39448 D30 3.10149 -0.00002 -0.00102 0.00001 -0.00101 3.10048 D31 2.85344 0.00000 -0.00054 0.00046 -0.00008 2.85336 D32 -0.72254 -0.00002 -0.00117 -0.00012 -0.00129 -0.72383 D33 -1.13768 0.00002 0.00058 0.00002 0.00060 -1.13708 D34 -1.11309 0.00000 0.00041 -0.00002 0.00040 -1.11269 D35 -1.57050 0.00001 0.00054 -0.00002 0.00052 -1.56998 D36 0.72177 0.00000 0.00103 -0.00014 0.00088 0.72265 D37 -3.10040 0.00004 0.00121 0.00034 0.00155 -3.09885 D38 1.56950 -0.00001 -0.00006 -0.00056 -0.00062 1.56888 D39 1.59409 -0.00003 -0.00022 -0.00060 -0.00082 1.59327 D40 1.13668 -0.00002 -0.00010 -0.00061 -0.00070 1.13598 D41 -2.85424 -0.00002 0.00039 -0.00073 -0.00034 -2.85457 D42 -0.39322 0.00001 0.00058 -0.00024 0.00033 -0.39289 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002759 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-5.630344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003087 -0.017722 0.000122 2 1 0 -0.000501 -0.004697 1.090550 3 6 0 1.241419 0.024603 -0.656639 4 1 0 1.273807 -0.260094 -1.706850 5 6 0 -1.159787 0.442942 -0.655863 6 1 0 -2.101669 0.435373 -0.107592 7 1 0 -1.286963 0.187269 -1.706305 8 1 0 2.124848 -0.302768 -0.108687 9 1 0 2.519445 1.955670 -1.439511 10 6 0 1.577504 1.947350 -0.891286 11 1 0 1.704871 2.204062 0.158914 12 6 0 0.420974 2.409445 -1.547663 13 1 0 0.418686 2.396489 -2.638091 14 6 0 -0.823227 2.368444 -0.891336 15 1 0 -0.855843 2.651967 0.159151 16 1 0 -1.706835 2.695174 -1.439319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090509 0.000000 3 C 1.407808 2.143804 0.000000 4 H 2.145450 3.084564 1.088597 0.000000 5 C 1.407296 2.143428 2.437375 2.742483 0.000000 6 H 2.149638 2.458478 3.412686 3.799360 1.089863 7 H 2.145286 3.084515 2.742439 2.599553 1.088564 8 H 2.149697 2.458480 1.089894 1.811137 3.412376 9 H 3.511408 4.073619 2.444434 2.555914 4.054527 10 C 2.674768 3.198166 1.965953 2.372801 3.132320 11 H 2.806895 2.941914 2.372753 3.120730 3.460010 12 C 2.909743 3.600818 2.674794 2.806974 2.676050 13 H 3.600900 4.454681 3.198263 2.942087 3.199555 14 C 2.676026 3.199460 3.132321 3.460033 1.968826 15 H 2.807085 2.942274 3.459345 4.061708 2.374114 16 H 3.512058 4.074447 4.054225 4.205878 2.446551 6 7 8 9 10 6 H 0.000000 7 H 1.811404 0.000000 8 H 4.290489 3.799075 0.000000 9 H 5.043809 4.205610 2.650913 0.000000 10 C 4.054204 3.459380 2.444397 1.089895 0.000000 11 H 4.205834 4.061720 2.555814 1.811129 1.088597 12 C 3.512049 2.807183 3.511401 2.149695 1.407808 13 H 4.074505 2.942468 4.073680 2.458476 2.143808 14 C 2.446514 2.374183 4.054511 3.412379 2.437382 15 H 2.556663 3.120982 4.205558 3.799094 2.742460 16 H 2.652564 2.556787 5.043811 4.290490 3.412692 11 12 13 14 15 11 H 0.000000 12 C 2.145455 0.000000 13 H 3.084565 1.090508 0.000000 14 C 2.742504 1.407296 2.143429 0.000000 15 H 2.599592 2.145295 3.084519 1.088564 0.000000 16 H 3.799379 2.149639 2.458476 1.089863 1.811397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431426 0.000027 0.260095 2 1 0 -1.824725 -0.000115 1.277211 3 6 0 -0.949561 -1.218698 -0.254141 4 1 0 -0.814046 -1.299783 -1.331222 5 6 0 -0.951014 1.218677 -0.254277 6 1 0 -1.312386 2.145268 0.191414 7 1 0 -0.814370 1.299770 -1.331182 8 1 0 -1.311571 -2.145221 0.191250 9 1 0 1.311603 -2.145217 -0.191242 10 6 0 0.949553 -1.218698 0.254127 11 1 0 0.813979 -1.299800 1.331200 12 6 0 1.431445 0.000031 -0.260074 13 1 0 1.824855 -0.000108 -1.277146 14 6 0 0.951001 1.218683 0.254263 15 1 0 0.814273 1.299792 1.331156 16 1 0 1.312408 2.145273 -0.191402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147916 4.0707286 2.4590674 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6235785330 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=19758005. SCF Done: E(RB3LYP) = -234.556983290 A.U. after 7 cycles Convg = 0.9031D-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 -0.000105437 -0.000049705 -0.000005437 2 1 0.000011780 0.000062930 0.000002153 3 6 0.000051017 0.000154304 -0.000048812 4 1 0.000009954 -0.000008814 -0.000001419 5 6 0.000041732 -0.000212912 0.000043024 6 1 0.000000711 0.000016735 0.000002100 7 1 -0.000011951 0.000040212 -0.000002713 8 1 0.000004054 0.000008232 -0.000004645 9 1 0.000000637 -0.000010592 0.000003961 10 6 -0.000003367 -0.000161232 0.000050756 11 1 0.000011784 0.000006477 0.000000628 12 6 -0.000082426 0.000082127 0.000004472 13 1 -0.000010523 -0.000064992 -0.000002231 14 6 0.000110532 0.000185498 -0.000040247 15 1 -0.000023343 -0.000030961 0.000001449 16 1 -0.000005153 -0.000017305 -0.000003040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212912 RMS 0.000063681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064691 RMS 0.000017798 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= -1.11D-06 DEPred=-5.63D-07 R= 1.98D+00 SS= 1.41D+00 RLast= 8.93D-03 DXNew= 6.9688D-01 2.6791D-02 Trust test= 1.98D+00 RLast= 8.93D-03 DXMaxT set to 4.14D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00388 0.01545 0.02077 0.02287 0.03115 Eigenvalues --- 0.03231 0.03388 0.05072 0.05374 0.05506 Eigenvalues --- 0.05765 0.06124 0.06470 0.06700 0.07866 Eigenvalues --- 0.10012 0.10777 0.10819 0.11363 0.13824 Eigenvalues --- 0.13894 0.14009 0.14210 0.14893 0.15108 Eigenvalues --- 0.15272 0.15737 0.18097 0.28322 0.28342 Eigenvalues --- 0.30700 0.30847 0.31063 0.31889 0.32349 Eigenvalues --- 0.33466 0.36501 0.36810 0.41784 0.44688 Eigenvalues --- 0.47439 0.52010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.54649168D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65444 -0.64292 -0.05071 0.05052 -0.01133 Iteration 1 RMS(Cart)= 0.00047304 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06076 0.00000 0.00003 0.00000 0.00003 2.06079 R2 2.66037 0.00005 0.00001 0.00023 0.00024 2.66062 R3 2.65940 -0.00006 -0.00020 -0.00017 -0.00037 2.65903 R4 2.05715 0.00000 0.00006 0.00001 0.00008 2.05723 R5 2.05960 0.00001 -0.00003 0.00004 0.00001 2.05961 R6 4.61931 -0.00003 -0.00188 -0.00135 -0.00323 4.61608 R7 3.71511 -0.00005 -0.00102 -0.00138 -0.00240 3.71272 R8 4.48385 -0.00001 -0.00035 -0.00073 -0.00109 4.48277 R9 4.48394 -0.00001 -0.00037 -0.00075 -0.00113 4.48282 R10 2.05954 -0.00001 -0.00004 0.00001 -0.00003 2.05951 R11 2.05709 -0.00001 0.00005 -0.00001 0.00004 2.05712 R12 3.72054 0.00006 0.00016 0.00088 0.00104 3.72158 R13 4.48643 0.00001 0.00021 0.00036 0.00057 4.48700 R14 4.62331 0.00002 -0.00103 0.00031 -0.00072 4.62259 R15 4.62324 0.00002 -0.00101 0.00032 -0.00069 4.62255 R16 4.48656 0.00001 0.00017 0.00033 0.00050 4.48706 R17 4.61924 -0.00003 -0.00187 -0.00133 -0.00320 4.61604 R18 2.05960 0.00002 -0.00003 0.00004 0.00001 2.05961 R19 2.05715 0.00000 0.00006 0.00001 0.00008 2.05723 R20 2.66037 0.00005 0.00001 0.00023 0.00024 2.66062 R21 2.06076 0.00000 0.00003 0.00000 0.00003 2.06079 R22 2.65940 -0.00006 -0.00020 -0.00017 -0.00037 2.65903 R23 2.05709 -0.00001 0.00005 -0.00001 0.00004 2.05712 R24 2.05954 -0.00001 -0.00004 0.00001 -0.00003 2.05951 A1 2.05333 -0.00001 -0.00011 -0.00012 -0.00023 2.05310 A2 2.05346 0.00000 -0.00008 -0.00007 -0.00015 2.05330 A3 2.09358 0.00001 -0.00015 -0.00005 -0.00020 2.09337 A4 2.05839 0.00000 0.00005 -0.00001 0.00005 2.05844 A5 2.06345 0.00000 0.00031 -0.00014 0.00017 2.06362 A6 2.25925 0.00001 0.00055 0.00035 0.00090 2.26015 A7 1.80926 0.00000 0.00029 0.00020 0.00049 1.80975 A8 1.61074 0.00001 0.00035 0.00017 0.00052 1.61126 A9 1.96314 -0.00001 -0.00039 -0.00011 -0.00051 1.96264 A10 1.45259 0.00000 0.00012 0.00011 0.00023 1.45283 A11 2.17245 0.00002 0.00029 0.00033 0.00061 2.17306 A12 1.54531 0.00001 -0.00084 -0.00011 -0.00095 1.54436 A13 1.51554 -0.00001 -0.00056 -0.00016 -0.00072 1.51482 A14 0.77035 0.00000 0.00011 0.00017 0.00028 0.77063 A15 2.06413 0.00001 0.00047 0.00015 0.00061 2.06474 A16 2.05890 0.00003 0.00017 0.00021 0.00037 2.05927 A17 1.80841 -0.00001 0.00010 -0.00017 -0.00006 1.80834 A18 1.61014 0.00000 0.00020 -0.00011 0.00009 1.61023 A19 2.25802 -0.00001 0.00028 -0.00017 0.00012 2.25813 A20 1.96367 -0.00001 -0.00028 0.00011 -0.00017 1.96351 A21 1.51517 -0.00002 -0.00063 -0.00030 -0.00093 1.51424 A22 1.54504 -0.00001 -0.00091 -0.00025 -0.00116 1.54388 A23 2.17095 -0.00003 -0.00005 -0.00030 -0.00035 2.17059 A24 1.45159 -0.00002 -0.00010 -0.00029 -0.00039 1.45121 A25 0.76987 -0.00001 0.00001 -0.00003 -0.00002 0.76985 A26 1.80928 0.00000 0.00029 0.00019 0.00048 1.80976 A27 0.77035 0.00000 0.00011 0.00017 0.00028 0.77063 A28 1.51560 -0.00001 -0.00057 -0.00017 -0.00075 1.51485 A29 2.17238 0.00002 0.00030 0.00034 0.00064 2.17302 A30 1.61077 0.00001 0.00034 0.00016 0.00050 1.61127 A31 1.54534 0.00001 -0.00084 -0.00012 -0.00096 1.54438 A32 1.45253 0.00000 0.00014 0.00013 0.00026 1.45279 A33 2.25929 0.00001 0.00054 0.00034 0.00089 2.26017 A34 1.96313 -0.00001 -0.00039 -0.00011 -0.00050 1.96263 A35 2.06345 0.00000 0.00031 -0.00014 0.00017 2.06362 A36 2.05840 0.00000 0.00005 -0.00001 0.00004 2.05844 A37 2.05334 -0.00001 -0.00011 -0.00012 -0.00023 2.05311 A38 2.09359 0.00001 -0.00015 -0.00005 -0.00021 2.09338 A39 2.05346 0.00000 -0.00008 -0.00007 -0.00015 2.05331 A40 1.80843 -0.00001 0.00010 -0.00017 -0.00008 1.80835 A41 0.76987 -0.00001 0.00001 -0.00003 -0.00002 0.76985 A42 2.25805 -0.00001 0.00027 -0.00017 0.00010 2.25815 A43 1.45151 -0.00002 -0.00007 -0.00027 -0.00034 1.45117 A44 1.54508 -0.00001 -0.00092 -0.00026 -0.00117 1.54390 A45 1.61017 0.00000 0.00019 -0.00012 0.00008 1.61025 A46 2.17085 -0.00003 -0.00002 -0.00028 -0.00030 2.17055 A47 1.51523 -0.00002 -0.00065 -0.00031 -0.00096 1.51427 A48 2.05891 0.00003 0.00016 0.00020 0.00036 2.05927 A49 2.06413 0.00001 0.00046 0.00015 0.00061 2.06474 A50 1.96366 -0.00001 -0.00027 0.00011 -0.00016 1.96350 D1 2.85343 0.00000 0.00007 0.00030 0.00037 2.85380 D2 0.39453 0.00002 0.00026 0.00074 0.00100 0.39553 D3 -1.59237 0.00001 0.00073 0.00074 0.00147 -1.59089 D4 -1.56807 0.00002 0.00062 0.00076 0.00138 -1.56669 D5 -1.13498 0.00002 0.00071 0.00083 0.00154 -1.13344 D6 -0.72381 -0.00001 -0.00081 -0.00031 -0.00112 -0.72493 D7 3.10047 0.00001 -0.00061 0.00012 -0.00049 3.09998 D8 1.11358 0.00000 -0.00014 0.00013 -0.00002 1.11356 D9 1.13787 0.00001 -0.00025 0.00014 -0.00011 1.13777 D10 1.57097 0.00001 -0.00017 0.00022 0.00005 1.57102 D11 -0.39293 0.00001 0.00008 -0.00008 0.00000 -0.39293 D12 -2.85461 -0.00003 -0.00035 -0.00083 -0.00118 -2.85579 D13 1.56877 -0.00001 -0.00049 -0.00049 -0.00097 1.56780 D14 1.13585 -0.00001 -0.00052 -0.00047 -0.00100 1.13485 D15 1.59314 -0.00001 -0.00059 -0.00046 -0.00105 1.59208 D16 -3.09884 0.00002 0.00096 0.00055 0.00151 -3.09733 D17 0.72266 -0.00002 0.00053 -0.00020 0.00033 0.72299 D18 -1.13714 0.00000 0.00040 0.00014 0.00054 -1.13660 D19 -1.57006 0.00000 0.00036 0.00015 0.00051 -1.56955 D20 -1.11278 0.00000 0.00029 0.00017 0.00046 -1.11232 D21 -0.94293 0.00002 -0.00001 -0.00011 -0.00012 -0.94305 D22 0.94256 0.00001 -0.00004 -0.00001 -0.00004 0.94251 D23 -1.56818 0.00002 0.00064 0.00078 0.00143 -1.56676 D24 1.13781 0.00001 -0.00023 0.00016 -0.00007 1.13774 D25 -1.13510 0.00002 0.00073 0.00086 0.00159 -1.13351 D26 1.57089 0.00001 -0.00014 0.00023 0.00009 1.57098 D27 -1.59249 0.00001 0.00075 0.00077 0.00152 -1.59097 D28 1.11350 0.00000 -0.00012 0.00014 0.00002 1.11352 D29 0.39448 0.00002 0.00027 0.00075 0.00101 0.39550 D30 3.10048 0.00001 -0.00060 0.00012 -0.00048 3.09999 D31 2.85336 0.00000 0.00008 0.00032 0.00040 2.85376 D32 -0.72383 -0.00001 -0.00079 -0.00031 -0.00110 -0.72493 D33 -1.13708 0.00000 0.00037 0.00013 0.00050 -1.13658 D34 -1.11269 0.00000 0.00026 0.00015 0.00041 -1.11228 D35 -1.56998 0.00000 0.00033 0.00014 0.00046 -1.56952 D36 0.72265 -0.00002 0.00053 -0.00019 0.00034 0.72299 D37 -3.09885 0.00002 0.00095 0.00055 0.00151 -3.09734 D38 1.56888 -0.00001 -0.00050 -0.00051 -0.00102 1.56787 D39 1.59327 -0.00001 -0.00061 -0.00049 -0.00111 1.59216 D40 1.13598 -0.00001 -0.00055 -0.00050 -0.00105 1.13493 D41 -2.85457 -0.00003 -0.00035 -0.00083 -0.00118 -2.85575 D42 -0.39289 0.00001 0.00008 -0.00009 -0.00001 -0.39290 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002219 0.001800 NO RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-4.878591D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003156 -0.017939 -0.000085 2 1 0 -0.000347 -0.004059 1.090347 3 6 0 1.241427 0.025219 -0.656925 4 1 0 1.274123 -0.259918 -1.707049 5 6 0 -1.159731 0.442647 -0.655920 6 1 0 -2.101731 0.436104 -0.107868 7 1 0 -1.287178 0.187404 -1.706454 8 1 0 2.125171 -0.301643 -0.109170 9 1 0 2.519367 1.954496 -1.439022 10 6 0 1.577300 1.946777 -0.890996 11 1 0 1.705098 2.203824 0.159112 12 6 0 0.420978 2.409656 -1.547463 13 1 0 0.418603 2.395774 -2.637895 14 6 0 -0.823073 2.368708 -0.891272 15 1 0 -0.856067 2.651963 0.159295 16 1 0 -1.707144 2.694494 -1.439040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090524 0.000000 3 C 1.407937 2.143786 0.000000 4 H 2.145628 3.084665 1.088638 0.000000 5 C 1.407098 2.143168 2.437172 2.742647 0.000000 6 H 2.149835 2.458715 3.412769 3.799765 1.089847 7 H 2.145361 3.084589 2.742563 2.600068 1.088583 8 H 2.149922 2.458704 1.089899 1.810868 3.412256 9 H 3.510578 4.072174 2.442727 2.554623 4.053973 10 C 2.674261 3.196944 1.964684 2.372206 3.131934 11 H 2.807081 2.941172 2.372178 3.120628 3.460241 12 C 2.909894 3.600219 2.674272 2.807124 2.676306 13 H 3.600268 4.453595 3.197000 2.941273 3.199073 14 C 2.676296 3.199018 3.131935 3.460259 1.969376 15 H 2.807353 2.941695 3.459115 4.062019 2.374418 16 H 3.511617 4.073468 4.053492 4.205749 2.446170 6 7 8 9 10 6 H 0.000000 7 H 1.811305 0.000000 8 H 4.290801 3.799291 0.000000 9 H 5.043017 4.205224 2.648407 0.000000 10 C 4.053479 3.459132 2.442705 1.089899 0.000000 11 H 4.205717 4.062019 2.554565 1.810864 1.088638 12 C 3.511610 2.807397 3.510571 2.149922 1.407937 13 H 4.073503 2.941796 4.072209 2.458705 2.143790 14 C 2.446149 2.374448 4.053962 3.412258 2.437174 15 H 2.555989 3.121045 4.205193 3.799294 2.742568 16 H 2.651045 2.556048 5.043018 4.290803 3.412771 11 12 13 14 15 11 H 0.000000 12 C 2.145630 0.000000 13 H 3.084666 1.090523 0.000000 14 C 2.742652 1.407099 2.143172 0.000000 15 H 2.600076 2.145363 3.084589 1.088583 0.000000 16 H 3.799769 2.149835 2.458717 1.089847 1.811302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431521 0.000066 0.260020 2 1 0 -1.823863 -0.000144 1.277522 3 6 0 -0.948937 -1.218595 -0.254047 4 1 0 -0.813959 -1.300061 -1.331208 5 6 0 -0.951277 1.218576 -0.254302 6 1 0 -1.311577 2.145462 0.191605 7 1 0 -0.814399 1.300007 -1.331171 8 1 0 -1.310305 -2.145339 0.191418 9 1 0 1.310287 -2.145360 -0.191408 10 6 0 0.948912 -1.218611 0.254040 11 1 0 0.813898 -1.300078 1.331197 12 6 0 1.431528 0.000044 -0.260012 13 1 0 1.823936 -0.000173 -1.277487 14 6 0 0.951292 1.218562 0.254296 15 1 0 0.814379 1.299998 1.331160 16 1 0 1.311627 2.145442 -0.191596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150522 4.0716267 2.4594794 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6368124072 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=19758005. SCF Done: E(RB3LYP) = -234.556984179 A.U. after 7 cycles Convg = 0.9032D-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 -0.000152325 0.000029816 0.000052081 2 1 0.000006426 0.000029471 -0.000001198 3 6 0.000187714 0.000257147 -0.000124264 4 1 -0.000026341 -0.000015748 0.000007664 5 6 -0.000028625 -0.000305006 0.000025192 6 1 0.000013143 -0.000030582 0.000037170 7 1 0.000019666 0.000048078 0.000005732 8 1 -0.000023771 -0.000036563 0.000025383 9 1 -0.000010302 0.000041554 -0.000025774 10 6 0.000089703 -0.000305242 0.000125065 11 1 -0.000019653 0.000024702 -0.000008026 12 6 -0.000153429 0.000024591 -0.000052012 13 1 -0.000004211 -0.000031315 0.000001075 14 6 0.000076642 0.000296542 -0.000024441 15 1 0.000002640 -0.000050905 -0.000006113 16 1 0.000022723 0.000023461 -0.000037533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305242 RMS 0.000101608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000117524 RMS 0.000028802 Search for a local minimum. Step number 10 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 10 DE= -8.89D-07 DEPred=-4.88D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 8.91D-03 DXMaxT set to 4.14D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00580 0.01740 0.02288 0.02965 Eigenvalues --- 0.03232 0.03516 0.05089 0.05372 0.05693 Eigenvalues --- 0.05764 0.06294 0.06468 0.06699 0.08543 Eigenvalues --- 0.10003 0.10771 0.10817 0.11628 0.13813 Eigenvalues --- 0.13921 0.14203 0.14606 0.14891 0.15106 Eigenvalues --- 0.15311 0.18094 0.21258 0.28315 0.28345 Eigenvalues --- 0.30706 0.31192 0.31410 0.31895 0.32354 Eigenvalues --- 0.33778 0.36501 0.37074 0.41786 0.45982 Eigenvalues --- 0.47439 0.58511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.80210343D-07. DidBck=F Rises=F RFO-DIIS coefs: -2.69293 7.83369 -4.65963 0.59303 -0.07416 Iteration 1 RMS(Cart)= 0.00025717 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06079 0.00000 0.00009 -0.00006 0.00002 2.06082 R2 2.66062 0.00012 -0.00090 0.00039 -0.00051 2.66011 R3 2.65903 -0.00006 0.00015 0.00004 0.00019 2.65922 R4 2.05723 0.00000 0.00005 -0.00005 0.00000 2.05723 R5 2.05961 0.00002 -0.00028 0.00023 -0.00005 2.05956 R6 4.61608 -0.00003 0.00287 -0.00139 0.00148 4.61757 R7 3.71272 -0.00009 0.00396 -0.00136 0.00260 3.71532 R8 4.48277 -0.00002 0.00217 -0.00073 0.00144 4.48420 R9 4.48282 -0.00002 0.00220 -0.00076 0.00144 4.48426 R10 2.05951 -0.00002 -0.00022 0.00020 -0.00001 2.05950 R11 2.05712 -0.00002 0.00011 -0.00007 0.00005 2.05717 R12 3.72158 0.00008 -0.00196 0.00064 -0.00132 3.72026 R13 4.48700 0.00001 -0.00070 0.00024 -0.00046 4.48654 R14 4.62259 0.00005 -0.00147 0.00007 -0.00139 4.62120 R15 4.62255 0.00005 -0.00150 0.00010 -0.00140 4.62115 R16 4.48706 0.00001 -0.00066 0.00019 -0.00047 4.48659 R17 4.61604 -0.00003 0.00284 -0.00136 0.00148 4.61753 R18 2.05961 0.00002 -0.00028 0.00023 -0.00005 2.05956 R19 2.05723 0.00000 0.00005 -0.00005 0.00000 2.05723 R20 2.66062 0.00012 -0.00091 0.00040 -0.00051 2.66011 R21 2.06079 0.00000 0.00008 -0.00006 0.00002 2.06081 R22 2.65903 -0.00006 0.00015 0.00004 0.00019 2.65922 R23 2.05712 -0.00002 0.00011 -0.00007 0.00005 2.05717 R24 2.05951 -0.00002 -0.00022 0.00021 -0.00001 2.05950 A1 2.05310 -0.00001 0.00017 -0.00024 -0.00007 2.05303 A2 2.05330 0.00000 0.00003 -0.00019 -0.00016 2.05314 A3 2.09337 0.00000 0.00021 -0.00010 0.00011 2.09348 A4 2.05844 -0.00003 0.00042 -0.00002 0.00039 2.05883 A5 2.06362 -0.00003 0.00075 -0.00024 0.00052 2.06414 A6 2.26015 0.00000 -0.00091 0.00045 -0.00046 2.25969 A7 1.80975 0.00000 -0.00058 0.00024 -0.00035 1.80940 A8 1.61126 0.00000 -0.00034 0.00021 -0.00013 1.61113 A9 1.96264 0.00002 -0.00007 0.00004 -0.00003 1.96260 A10 1.45283 0.00002 -0.00050 0.00003 -0.00046 1.45237 A11 2.17306 0.00004 -0.00100 0.00032 -0.00068 2.17238 A12 1.54436 0.00004 -0.00035 -0.00014 -0.00049 1.54387 A13 1.51482 0.00001 -0.00015 -0.00029 -0.00044 1.51438 A14 0.77063 0.00001 -0.00052 0.00024 -0.00028 0.77035 A15 2.06474 -0.00002 0.00000 0.00002 0.00002 2.06476 A16 2.05927 0.00002 -0.00014 0.00016 0.00003 2.05930 A17 1.80834 -0.00001 0.00037 -0.00009 0.00028 1.80862 A18 1.61023 -0.00001 0.00037 -0.00004 0.00034 1.61057 A19 2.25813 -0.00002 0.00045 -0.00001 0.00044 2.25857 A20 1.96351 0.00002 -0.00065 0.00024 -0.00042 1.96309 A21 1.51424 0.00000 0.00022 -0.00042 -0.00019 1.51405 A22 1.54388 0.00001 -0.00001 -0.00026 -0.00027 1.54361 A23 2.17059 -0.00003 0.00064 -0.00025 0.00040 2.17099 A24 1.45121 -0.00002 0.00056 -0.00033 0.00023 1.45144 A25 0.76985 -0.00001 0.00000 0.00007 0.00007 0.76992 A26 1.80976 0.00000 -0.00057 0.00023 -0.00035 1.80941 A27 0.77063 0.00001 -0.00052 0.00024 -0.00028 0.77035 A28 1.51485 0.00001 -0.00013 -0.00032 -0.00044 1.51441 A29 2.17302 0.00004 -0.00102 0.00033 -0.00068 2.17234 A30 1.61127 0.00000 -0.00033 0.00020 -0.00013 1.61114 A31 1.54438 0.00004 -0.00034 -0.00015 -0.00049 1.54389 A32 1.45279 0.00002 -0.00052 0.00005 -0.00046 1.45233 A33 2.26017 0.00000 -0.00090 0.00044 -0.00046 2.25971 A34 1.96263 0.00002 -0.00008 0.00005 -0.00003 1.96260 A35 2.06362 -0.00003 0.00075 -0.00023 0.00052 2.06414 A36 2.05844 -0.00003 0.00042 -0.00003 0.00039 2.05883 A37 2.05311 -0.00001 0.00018 -0.00024 -0.00007 2.05304 A38 2.09338 0.00000 0.00021 -0.00011 0.00011 2.09348 A39 2.05331 0.00000 0.00004 -0.00019 -0.00016 2.05316 A40 1.80835 -0.00001 0.00037 -0.00010 0.00028 1.80863 A41 0.76985 -0.00001 0.00000 0.00007 0.00007 0.76992 A42 2.25815 -0.00002 0.00046 -0.00002 0.00044 2.25859 A43 1.45117 -0.00002 0.00053 -0.00029 0.00024 1.45141 A44 1.54390 0.00001 0.00001 -0.00027 -0.00027 1.54364 A45 1.61025 -0.00001 0.00038 -0.00005 0.00034 1.61058 A46 2.17055 -0.00003 0.00061 -0.00021 0.00040 2.17095 A47 1.51427 0.00000 0.00024 -0.00044 -0.00019 1.51408 A48 2.05927 0.00002 -0.00014 0.00016 0.00002 2.05930 A49 2.06474 -0.00002 0.00000 0.00002 0.00002 2.06476 A50 1.96350 0.00002 -0.00066 0.00024 -0.00042 1.96308 D1 2.85380 -0.00002 -0.00013 0.00091 0.00077 2.85457 D2 0.39553 0.00003 -0.00175 0.00122 -0.00053 0.39500 D3 -1.59089 -0.00001 -0.00118 0.00128 0.00011 -1.59079 D4 -1.56669 0.00002 -0.00130 0.00139 0.00009 -1.56660 D5 -1.13344 0.00002 -0.00142 0.00145 0.00003 -1.13341 D6 -0.72493 -0.00001 0.00089 -0.00045 0.00044 -0.72449 D7 3.09998 0.00003 -0.00073 -0.00013 -0.00086 3.09912 D8 1.11356 0.00000 -0.00015 -0.00007 -0.00023 1.11333 D9 1.13777 0.00002 -0.00027 0.00003 -0.00024 1.13752 D10 1.57102 0.00002 -0.00039 0.00009 -0.00030 1.57072 D11 -0.39293 0.00002 0.00002 -0.00064 -0.00062 -0.39355 D12 -2.85579 -0.00003 0.00148 -0.00138 0.00010 -2.85569 D13 1.56780 0.00000 0.00058 -0.00115 -0.00057 1.56723 D14 1.13485 0.00001 0.00048 -0.00113 -0.00066 1.13420 D15 1.59208 0.00000 0.00043 -0.00104 -0.00061 1.59147 D16 -3.09733 0.00002 -0.00104 0.00073 -0.00031 -3.09764 D17 0.72299 -0.00003 0.00042 -0.00001 0.00041 0.72341 D18 -1.13660 0.00000 -0.00048 0.00022 -0.00026 -1.13686 D19 -1.56955 0.00001 -0.00058 0.00024 -0.00034 -1.56990 D20 -1.11232 0.00000 -0.00063 0.00032 -0.00030 -1.11262 D21 -0.94305 0.00002 0.00030 -0.00010 0.00020 -0.94285 D22 0.94251 0.00002 0.00001 0.00001 0.00002 0.94253 D23 -1.56676 0.00002 -0.00134 0.00143 0.00008 -1.56667 D24 1.13774 0.00002 -0.00029 0.00005 -0.00024 1.13750 D25 -1.13351 0.00002 -0.00146 0.00149 0.00003 -1.13348 D26 1.57098 0.00002 -0.00041 0.00011 -0.00029 1.57069 D27 -1.59097 -0.00001 -0.00123 0.00133 0.00010 -1.59087 D28 1.11352 0.00000 -0.00017 -0.00005 -0.00022 1.11331 D29 0.39550 0.00003 -0.00177 0.00124 -0.00053 0.39497 D30 3.09999 0.00003 -0.00071 -0.00014 -0.00085 3.09914 D31 2.85376 -0.00002 -0.00017 0.00094 0.00077 2.85453 D32 -0.72493 -0.00001 0.00089 -0.00044 0.00045 -0.72448 D33 -1.13658 0.00000 -0.00047 0.00020 -0.00027 -1.13685 D34 -1.11228 0.00000 -0.00061 0.00030 -0.00031 -1.11259 D35 -1.56952 0.00001 -0.00057 0.00021 -0.00036 -1.56988 D36 0.72299 -0.00003 0.00041 0.00000 0.00041 0.72340 D37 -3.09734 0.00002 -0.00105 0.00073 -0.00032 -3.09766 D38 1.56787 0.00000 0.00062 -0.00119 -0.00057 1.56730 D39 1.59216 0.00000 0.00048 -0.00110 -0.00061 1.59155 D40 1.13493 0.00001 0.00053 -0.00118 -0.00066 1.13427 D41 -2.85575 -0.00003 0.00150 -0.00139 0.00011 -2.85564 D42 -0.39290 0.00002 0.00004 -0.00066 -0.00062 -0.39352 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-3.793952D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4079 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.4071 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,9) 2.4427 -DE/DX = 0.0 ! ! R7 R(3,10) 1.9647 -DE/DX = -0.0001 ! ! R8 R(3,11) 2.3722 -DE/DX = 0.0 ! ! R9 R(4,10) 2.3722 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0898 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(5,14) 1.9694 -DE/DX = 0.0001 ! ! R13 R(5,15) 2.3744 -DE/DX = 0.0 ! ! R14 R(5,16) 2.4462 -DE/DX = 0.0001 ! ! R15 R(6,14) 2.4461 -DE/DX = 0.0001 ! ! R16 R(7,14) 2.3744 -DE/DX = 0.0 ! ! R17 R(8,10) 2.4427 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(10,12) 1.4079 -DE/DX = 0.0001 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4071 -DE/DX = -0.0001 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6339 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.6457 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.9414 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9397 -DE/DX = 0.0 ! ! A5 A(1,3,8) 118.2367 -DE/DX = 0.0 ! ! A6 A(1,3,9) 129.4973 -DE/DX = 0.0 ! ! A7 A(1,3,10) 103.6908 -DE/DX = 0.0 ! ! A8 A(1,3,11) 92.3182 -DE/DX = 0.0 ! ! A9 A(4,3,8) 112.4509 -DE/DX = 0.0 ! ! A10 A(4,3,9) 83.241 -DE/DX = 0.0 ! ! A11 A(4,3,11) 124.5072 -DE/DX = 0.0 ! ! A12 A(8,3,9) 88.4855 -DE/DX = 0.0 ! ! A13 A(8,3,11) 86.7927 -DE/DX = 0.0 ! ! A14 A(9,3,11) 44.1538 -DE/DX = 0.0 ! ! A15 A(1,5,6) 118.301 -DE/DX = 0.0 ! ! A16 A(1,5,7) 117.9876 -DE/DX = 0.0 ! ! A17 A(1,5,14) 103.6105 -DE/DX = 0.0 ! ! A18 A(1,5,15) 92.2595 -DE/DX = 0.0 ! ! A19 A(1,5,16) 129.3816 -DE/DX = 0.0 ! ! A20 A(6,5,7) 112.5006 -DE/DX = 0.0 ! ! A21 A(6,5,15) 86.7596 -DE/DX = 0.0 ! ! A22 A(6,5,16) 88.4581 -DE/DX = 0.0 ! ! A23 A(7,5,15) 124.3658 -DE/DX = 0.0 ! ! A24 A(7,5,16) 83.148 -DE/DX = 0.0 ! ! A25 A(15,5,16) 44.1092 -DE/DX = 0.0 ! ! A26 A(3,10,12) 103.6915 -DE/DX = 0.0 ! ! A27 A(4,10,8) 44.1538 -DE/DX = 0.0 ! ! A28 A(4,10,9) 86.7945 -DE/DX = 0.0 ! ! A29 A(4,10,11) 124.505 -DE/DX = 0.0 ! ! A30 A(4,10,12) 92.3191 -DE/DX = 0.0 ! ! A31 A(8,10,9) 88.4866 -DE/DX = 0.0 ! ! A32 A(8,10,11) 83.2389 -DE/DX = 0.0 ! ! A33 A(8,10,12) 129.4983 -DE/DX = 0.0 ! ! A34 A(9,10,11) 112.4505 -DE/DX = 0.0 ! ! A35 A(9,10,12) 118.2366 -DE/DX = 0.0 ! ! A36 A(11,10,12) 117.9399 -DE/DX = 0.0 ! ! A37 A(10,12,13) 117.6343 -DE/DX = 0.0 ! ! A38 A(10,12,14) 119.9416 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.646 -DE/DX = 0.0 ! ! A40 A(5,14,12) 103.6111 -DE/DX = 0.0 ! ! A41 A(6,14,7) 44.1092 -DE/DX = 0.0 ! ! A42 A(6,14,12) 129.3825 -DE/DX = 0.0 ! ! A43 A(6,14,15) 83.1459 -DE/DX = 0.0 ! ! A44 A(6,14,16) 88.4591 -DE/DX = 0.0 ! ! A45 A(7,14,12) 92.2604 -DE/DX = 0.0 ! ! A46 A(7,14,15) 124.3634 -DE/DX = 0.0 ! ! A47 A(7,14,16) 86.7614 -DE/DX = 0.0 ! ! A48 A(12,14,15) 117.9877 -DE/DX = 0.0 ! ! A49 A(12,14,16) 118.301 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.5003 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.5107 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 22.6622 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -91.1515 -DE/DX = 0.0 ! ! D4 D(2,1,3,10) -89.7646 -DE/DX = 0.0 ! ! D5 D(2,1,3,11) -64.9411 -DE/DX = 0.0 ! ! D6 D(5,1,3,4) -41.5356 -DE/DX = 0.0 ! ! D7 D(5,1,3,8) 177.6159 -DE/DX = 0.0 ! ! D8 D(5,1,3,9) 63.8022 -DE/DX = 0.0 ! ! D9 D(5,1,3,10) 65.1892 -DE/DX = 0.0 ! ! D10 D(5,1,3,11) 90.0126 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -22.5132 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) -163.6247 -DE/DX = 0.0 ! ! D13 D(2,1,5,14) 89.8283 -DE/DX = 0.0 ! ! D14 D(2,1,5,15) 65.0221 -DE/DX = 0.0 ! ! D15 D(2,1,5,16) 91.2196 -DE/DX = 0.0 ! ! D16 D(3,1,5,6) -177.4641 -DE/DX = 0.0 ! ! D17 D(3,1,5,7) 41.4244 -DE/DX = 0.0 ! ! D18 D(3,1,5,14) -65.1226 -DE/DX = 0.0 ! ! D19 D(3,1,5,15) -89.9287 -DE/DX = 0.0 ! ! D20 D(3,1,5,16) -63.7312 -DE/DX = 0.0 ! ! D21 D(1,3,10,12) -54.0328 -DE/DX = 0.0 ! ! D22 D(1,5,14,12) 54.002 -DE/DX = 0.0 ! ! D23 D(3,10,12,13) -89.7685 -DE/DX = 0.0 ! ! D24 D(3,10,12,14) 65.1877 -DE/DX = 0.0 ! ! D25 D(4,10,12,13) -64.9454 -DE/DX = 0.0 ! ! D26 D(4,10,12,14) 90.0108 -DE/DX = 0.0 ! ! D27 D(8,10,12,13) -91.1559 -DE/DX = 0.0 ! ! D28 D(8,10,12,14) 63.8002 -DE/DX = 0.0 ! ! D29 D(9,10,12,13) 22.6605 -DE/DX = 0.0 ! ! D30 D(9,10,12,14) 177.6166 -DE/DX = 0.0 ! ! D31 D(11,10,12,13) 163.5084 -DE/DX = 0.0 ! ! D32 D(11,10,12,14) -41.5354 -DE/DX = 0.0 ! ! D33 D(10,12,14,5) -65.1211 -DE/DX = 0.0 ! ! D34 D(10,12,14,6) -63.7292 -DE/DX = 0.0 ! ! D35 D(10,12,14,7) -89.9268 -DE/DX = 0.0 ! ! D36 D(10,12,14,15) 41.4241 -DE/DX = 0.0 ! ! D37 D(10,12,14,16) -177.4647 -DE/DX = 0.0 ! ! D38 D(13,12,14,5) 89.8322 -DE/DX = 0.0 ! ! D39 D(13,12,14,6) 91.2241 -DE/DX = 0.0 ! ! D40 D(13,12,14,7) 65.0265 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -163.6226 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -22.5114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003156 -0.017939 -0.000085 2 1 0 -0.000347 -0.004059 1.090347 3 6 0 1.241427 0.025219 -0.656925 4 1 0 1.274123 -0.259918 -1.707049 5 6 0 -1.159731 0.442647 -0.655920 6 1 0 -2.101731 0.436104 -0.107868 7 1 0 -1.287178 0.187404 -1.706454 8 1 0 2.125171 -0.301643 -0.109170 9 1 0 2.519367 1.954496 -1.439022 10 6 0 1.577300 1.946777 -0.890996 11 1 0 1.705098 2.203824 0.159112 12 6 0 0.420978 2.409656 -1.547463 13 1 0 0.418603 2.395774 -2.637895 14 6 0 -0.823073 2.368708 -0.891272 15 1 0 -0.856067 2.651963 0.159295 16 1 0 -1.707144 2.694494 -1.439040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090524 0.000000 3 C 1.407937 2.143786 0.000000 4 H 2.145628 3.084665 1.088638 0.000000 5 C 1.407098 2.143168 2.437172 2.742647 0.000000 6 H 2.149835 2.458715 3.412769 3.799765 1.089847 7 H 2.145361 3.084589 2.742563 2.600068 1.088583 8 H 2.149922 2.458704 1.089899 1.810868 3.412256 9 H 3.510578 4.072174 2.442727 2.554623 4.053973 10 C 2.674261 3.196944 1.964684 2.372206 3.131934 11 H 2.807081 2.941172 2.372178 3.120628 3.460241 12 C 2.909894 3.600219 2.674272 2.807124 2.676306 13 H 3.600268 4.453595 3.197000 2.941273 3.199073 14 C 2.676296 3.199018 3.131935 3.460259 1.969376 15 H 2.807353 2.941695 3.459115 4.062019 2.374418 16 H 3.511617 4.073468 4.053492 4.205749 2.446170 6 7 8 9 10 6 H 0.000000 7 H 1.811305 0.000000 8 H 4.290801 3.799291 0.000000 9 H 5.043017 4.205224 2.648407 0.000000 10 C 4.053479 3.459132 2.442705 1.089899 0.000000 11 H 4.205717 4.062019 2.554565 1.810864 1.088638 12 C 3.511610 2.807397 3.510571 2.149922 1.407937 13 H 4.073503 2.941796 4.072209 2.458705 2.143790 14 C 2.446149 2.374448 4.053962 3.412258 2.437174 15 H 2.555989 3.121045 4.205193 3.799294 2.742568 16 H 2.651045 2.556048 5.043018 4.290803 3.412771 11 12 13 14 15 11 H 0.000000 12 C 2.145630 0.000000 13 H 3.084666 1.090523 0.000000 14 C 2.742652 1.407099 2.143172 0.000000 15 H 2.600076 2.145363 3.084589 1.088583 0.000000 16 H 3.799769 2.149835 2.458717 1.089847 1.811302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431521 0.000066 0.260020 2 1 0 -1.823863 -0.000144 1.277522 3 6 0 -0.948937 -1.218595 -0.254047 4 1 0 -0.813959 -1.300061 -1.331208 5 6 0 -0.951277 1.218576 -0.254302 6 1 0 -1.311577 2.145462 0.191605 7 1 0 -0.814399 1.300007 -1.331171 8 1 0 -1.310305 -2.145339 0.191418 9 1 0 1.310287 -2.145360 -0.191408 10 6 0 0.948912 -1.218611 0.254040 11 1 0 0.813898 -1.300078 1.331197 12 6 0 1.431528 0.000044 -0.260012 13 1 0 1.823936 -0.000173 -1.277487 14 6 0 0.951292 1.218562 0.254296 15 1 0 0.814379 1.299998 1.331160 16 1 0 1.311627 2.145442 -0.191596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150522 4.0716267 2.4594794 ********************************************************************** 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 -- -10.18661 -10.18659 -10.18651 -10.18650 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80658 -0.74814 -0.69947 -0.62955 Alpha occ. eigenvalues -- -0.55623 -0.54152 -0.46976 -0.44892 -0.43221 Alpha occ. eigenvalues -- -0.40024 -0.37179 -0.36428 -0.35740 -0.34740 Alpha occ. eigenvalues -- -0.33441 -0.26423 -0.19344 Alpha virt. eigenvalues -- -0.01127 0.06369 0.10944 0.11175 0.13034 Alpha virt. eigenvalues -- 0.14658 0.15206 0.15429 0.18919 0.19155 Alpha virt. eigenvalues -- 0.19790 0.19914 0.22334 0.30425 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35276 0.50258 0.51134 0.51633 Alpha virt. eigenvalues -- 0.52410 0.57503 0.57627 0.60942 0.62534 Alpha virt. eigenvalues -- 0.63424 0.64907 0.66896 0.74336 0.74762 Alpha virt. eigenvalues -- 0.79542 0.80632 0.81027 0.83907 0.85951 Alpha virt. eigenvalues -- 0.86123 0.87830 0.90600 0.93804 0.94161 Alpha virt. eigenvalues -- 0.94227 0.96051 0.97663 1.04798 1.16489 Alpha virt. eigenvalues -- 1.17989 1.22290 1.24497 1.37566 1.39594 Alpha virt. eigenvalues -- 1.40542 1.52913 1.56400 1.58483 1.71490 Alpha virt. eigenvalues -- 1.73379 1.74587 1.80050 1.80946 1.89200 Alpha virt. eigenvalues -- 1.95303 2.01551 2.04005 2.08512 2.08579 Alpha virt. eigenvalues -- 2.09174 2.24216 2.24524 2.26426 2.27466 Alpha virt. eigenvalues -- 2.28731 2.29577 2.31009 2.47284 2.51648 Alpha virt. eigenvalues -- 2.58658 2.59416 2.76199 2.79159 2.81324 Alpha virt. eigenvalues -- 2.84707 4.14455 4.25284 4.26652 4.42175 Alpha virt. eigenvalues -- 4.42302 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831710 0.377866 0.551914 -0.033066 0.553750 -0.028092 2 H 0.377866 0.616916 -0.053292 0.005616 -0.053254 -0.007279 3 C 0.551914 -0.053292 5.092123 0.375368 -0.047621 0.005480 4 H -0.033066 0.005616 0.375368 0.575754 -0.008037 -0.000122 5 C 0.553750 -0.053254 -0.047621 -0.008037 5.092135 0.359550 6 H -0.028092 -0.007279 0.005480 -0.000122 0.359550 0.577348 7 H -0.033090 0.005621 -0.008054 0.004806 0.375430 -0.041778 8 H -0.028078 -0.007260 0.359556 -0.041705 0.005476 -0.000204 9 H 0.002188 -0.000049 -0.009543 -0.002103 0.000567 -0.000002 10 C -0.040170 -0.001116 0.150138 -0.023550 -0.021677 0.000564 11 H -0.007677 0.001527 -0.023553 0.002428 -0.000151 -0.000044 12 C -0.055287 -0.000547 -0.040168 -0.007675 -0.040003 0.002167 13 H -0.000547 0.000027 -0.001116 0.001526 -0.001122 -0.000048 14 C -0.040005 -0.001122 -0.021677 -0.000151 0.147680 -0.009298 15 H -0.007672 0.001518 -0.000150 0.000066 -0.023334 -0.002086 16 H 0.002167 -0.000048 0.000564 -0.000044 -0.009297 -0.000789 7 8 9 10 11 12 1 C -0.033090 -0.028078 0.002188 -0.040170 -0.007677 -0.055287 2 H 0.005621 -0.007260 -0.000049 -0.001116 0.001527 -0.000547 3 C -0.008054 0.359556 -0.009543 0.150138 -0.023553 -0.040168 4 H 0.004806 -0.041705 -0.002103 -0.023550 0.002428 -0.007675 5 C 0.375430 0.005476 0.000567 -0.021677 -0.000151 -0.040003 6 H -0.041778 -0.000204 -0.000002 0.000564 -0.000044 0.002167 7 H 0.575555 -0.000122 -0.000044 -0.000150 0.000066 -0.007670 8 H -0.000122 0.577470 -0.000792 -0.009544 -0.002103 0.002188 9 H -0.000044 -0.000792 0.577470 0.359555 -0.041706 -0.028078 10 C -0.000150 -0.009544 0.359555 5.092124 0.375369 0.551914 11 H 0.000066 -0.002103 -0.041706 0.375369 0.575757 -0.033066 12 C -0.007670 0.002188 -0.028078 0.551914 -0.033066 4.831703 13 H 0.001518 -0.000049 -0.007260 -0.053292 0.005616 0.377866 14 C -0.023332 0.000567 0.005476 -0.047621 -0.008037 0.553750 15 H 0.002401 -0.000044 -0.000122 -0.008054 0.004806 -0.033090 16 H -0.002086 -0.000002 -0.000204 0.005480 -0.000122 -0.028092 13 14 15 16 1 C -0.000547 -0.040005 -0.007672 0.002167 2 H 0.000027 -0.001122 0.001518 -0.000048 3 C -0.001116 -0.021677 -0.000150 0.000564 4 H 0.001526 -0.000151 0.000066 -0.000044 5 C -0.001122 0.147680 -0.023334 -0.009297 6 H -0.000048 -0.009298 -0.002086 -0.000789 7 H 0.001518 -0.023332 0.002401 -0.002086 8 H -0.000049 0.000567 -0.000044 -0.000002 9 H -0.007260 0.005476 -0.000122 -0.000204 10 C -0.053292 -0.047621 -0.008054 0.005480 11 H 0.005616 -0.008037 0.004806 -0.000122 12 C 0.377866 0.553750 -0.033090 -0.028092 13 H 0.616914 -0.053253 0.005621 -0.007279 14 C -0.053253 5.092135 0.375432 0.359549 15 H 0.005621 0.375432 0.575558 -0.041779 16 H -0.007279 0.359549 -0.041779 0.577348 Mulliken atomic charges: 1 1 C -0.045912 2 H 0.114876 3 C -0.329968 4 H 0.150887 5 C -0.330092 6 H 0.144634 7 H 0.150929 8 H 0.144645 9 H 0.144644 10 C -0.329970 11 H 0.150888 12 C -0.045910 13 H 0.114878 14 C -0.330093 15 H 0.150929 16 H 0.144633 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068964 3 C -0.034435 5 C -0.034528 10 C -0.034437 12 C 0.068967 14 C -0.034531 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3987 YY= -35.5106 ZZ= -36.3863 XY= 0.0001 XZ= -1.6707 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3002 YY= 2.5880 ZZ= 1.7122 XY= 0.0001 XZ= -1.6707 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0179 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0091 XXZ= -0.0003 XZZ= -0.0002 YZZ= 0.0023 YYZ= 0.0001 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9566 YYYY= -319.7996 ZZZZ= -91.2846 XXXY= 0.0004 XXXZ= -10.2134 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -1.4134 ZZZY= 0.0000 XXYY= -111.4207 XXZZ= -73.0988 YYZZ= -70.6249 XXYZ= 0.0000 YYXZ= -3.3113 ZZXY= 0.0000 N-N= 2.306368124072D+02 E-N=-1.003408721684D+03 KE= 2.321959022555D+02 B after Tr= 0.394929 2.259909 -1.462060 Rot= 0.751644 0.122058 -0.145366 -0.631666 Ang= 82.53 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,1,B4,3,A3,4,D2,0 H,5,B5,1,A4,3,D3,0 H,5,B6,1,A5,3,D4,0 H,3,B7,1,A6,5,D5,0 H,3,B8,1,A7,5,D6,0 C,3,B9,1,A8,5,D7,0 H,10,B10,3,A9,1,D8,0 C,10,B11,3,A10,1,D9,0 H,12,B12,10,A11,3,D10,0 C,12,B13,10,A12,3,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.09052405 B2=1.40793697 B3=1.08863774 B4=1.40709848 B5=1.0898471 B6=1.08858319 B7=1.08989905 B8=2.44272684 B9=1.96468441 B10=1.08863784 B11=1.40793686 B12=1.09052337 B13=1.40709862 B14=1.08858318 B15=1.08984735 A1=117.63390466 A2=117.93972118 A3=119.94138292 A4=118.30099556 A5=117.98756727 A6=118.23666491 A7=129.49726683 A8=103.69081948 A9=97.8211582 A10=103.69148518 A11=117.63428905 A12=119.94155684 A13=117.9877369 A14=118.30101706 D1=163.51068269 D2=-41.53559041 D3=-177.4640626 D4=41.42440332 D5=177.61588708 D6=63.80222802 D7=65.18916266 D8=67.31550102 D9=-54.032822 D10=-89.76846883 D11=65.18769546 D12=41.42407673 D13=-177.46468265 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\14-Dec-2010 \0\\# opt rb3lyp/6-31g(d) geom=connectivity\\ChairFragOpt2\\0,1\C,-0.0 031555832,-0.0179385135,-0.0000849699\H,-0.0003466722,-0.0040593239,1. 0903471405\C,1.2414266212,0.025219109,-0.6569251799\H,1.2741225279,-0. 2599175334,-1.7070490807\C,-1.15973139,0.4426472732,-0.6559197658\H,-2 .1017306907,0.436104178,-0.1078675819\H,-1.2871775554,0.1874042597,-1. 7064538421\H,2.1251714395,-0.3016434708,-0.1091698599\H,2.519366607,1. 954495706,-1.4390221054\C,1.5773003499,1.9467769101,-0.8909962861\H,1. 7050983238,2.2038240645,0.1591116984\C,0.4209783044,2.4096561229,-1.54 74628563\H,0.4186028962,2.3957738835,-2.6378952791\C,-0.8230728467,2.3 687082436,-0.8912719315\H,-0.8560671859,2.6519626171,0.1592953795\H,-1 .7071438023,2.6944938074,-1.4390397338\\Version=EM64L-G09RevB.01\State =1-A\HF=-234.5569842\RMSD=9.032e-09\RMSF=1.016e-04\Dipole=0.0001955,-0 .0000241,-0.0000053\Quadrupole=1.7651693,-3.2776016,1.5124323,-0.90921 53,0.1109003,0.6347554\PG=C01 [X(C6H10)]\\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 8 minutes 53.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 14 00:36:57 2010.