Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74722/Gau-7978.inp -scrdir=/home/scan-user-1/run/74722/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7979. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4053791.cx1b/rwf --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ guess3 ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97746 1.20588 -0.25671 C 1.41245 -0.00047 0.27769 H 1.30141 2.12537 0.19864 H 0.8233 1.27787 -1.3174 C 0.97658 -1.20646 -0.25682 H 1.3 -2.12623 0.19833 H 0.82243 -1.27807 -1.31754 C -0.97737 -1.20587 0.25682 C -1.41243 0.00041 -0.27767 H -1.30144 -2.12536 -0.19846 H -0.82321 -1.27771 1.31751 C -0.97668 1.20648 0.25671 H -1.30015 2.12612 -0.19869 H -0.82238 1.27843 1.31739 H -2.08827 0.00056 -1.10721 H 2.08828 -0.00076 1.10724 The following ModRedundant input section has been read: B 1 12 F B 5 8 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.0742 estimate D2E/DX2 ! ! R4 R(1,12) 2.0205 Frozen ! ! R5 R(1,13) 2.4572 estimate D2E/DX2 ! ! R6 R(1,14) 2.3922 estimate D2E/DX2 ! ! R7 R(2,5) 1.3893 estimate D2E/DX2 ! ! R8 R(2,16) 1.07 estimate D2E/DX2 ! ! R9 R(3,12) 2.4571 estimate D2E/DX2 ! ! R10 R(4,12) 2.3922 estimate D2E/DX2 ! ! R11 R(5,6) 1.076 estimate D2E/DX2 ! ! R12 R(5,7) 1.0742 estimate D2E/DX2 ! ! R13 R(5,8) 2.0203 Frozen ! ! R14 R(5,10) 2.4571 estimate D2E/DX2 ! ! R15 R(5,11) 2.3922 estimate D2E/DX2 ! ! R16 R(6,8) 2.457 estimate D2E/DX2 ! ! R17 R(7,8) 2.3923 estimate D2E/DX2 ! ! R18 R(8,9) 1.3893 estimate D2E/DX2 ! ! R19 R(8,10) 1.076 estimate D2E/DX2 ! ! R20 R(8,11) 1.0742 estimate D2E/DX2 ! ! R21 R(9,12) 1.3893 estimate D2E/DX2 ! ! R22 R(9,15) 1.07 estimate D2E/DX2 ! ! R23 R(12,13) 1.076 estimate D2E/DX2 ! ! R24 R(12,14) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.0115 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.877 estimate D2E/DX2 ! ! A3 A(2,1,12) 101.8493 estimate D2E/DX2 ! ! A4 A(2,1,13) 127.3252 estimate D2E/DX2 ! ! A5 A(2,1,14) 90.5038 estimate D2E/DX2 ! ! A6 A(3,1,4) 113.8155 estimate D2E/DX2 ! ! A7 A(3,1,13) 87.0787 estimate D2E/DX2 ! ! A8 A(3,1,14) 85.534 estimate D2E/DX2 ! ! A9 A(4,1,13) 82.2526 estimate D2E/DX2 ! ! A10 A(4,1,14) 122.6638 estimate D2E/DX2 ! ! A11 A(13,1,14) 43.5893 estimate D2E/DX2 ! ! A12 A(1,2,5) 120.5003 estimate D2E/DX2 ! ! A13 A(1,2,16) 119.7499 estimate D2E/DX2 ! ! A14 A(5,2,16) 119.7499 estimate D2E/DX2 ! ! A15 A(2,5,6) 119.0117 estimate D2E/DX2 ! ! A16 A(2,5,7) 118.8675 estimate D2E/DX2 ! ! A17 A(2,5,8) 101.8505 estimate D2E/DX2 ! ! A18 A(2,5,10) 127.3281 estimate D2E/DX2 ! ! A19 A(2,5,11) 90.4982 estimate D2E/DX2 ! ! A20 A(6,5,7) 113.8174 estimate D2E/DX2 ! ! A21 A(6,5,10) 87.0733 estimate D2E/DX2 ! ! A22 A(6,5,11) 85.5435 estimate D2E/DX2 ! ! A23 A(7,5,10) 82.2696 estimate D2E/DX2 ! ! A24 A(7,5,11) 122.6747 estimate D2E/DX2 ! ! A25 A(10,5,11) 43.59 estimate D2E/DX2 ! ! A26 A(5,8,9) 101.8475 estimate D2E/DX2 ! ! A27 A(6,8,7) 43.5895 estimate D2E/DX2 ! ! A28 A(6,8,9) 127.3259 estimate D2E/DX2 ! ! A29 A(6,8,10) 87.0757 estimate D2E/DX2 ! ! A30 A(6,8,11) 82.2665 estimate D2E/DX2 ! ! A31 A(7,8,9) 90.4936 estimate D2E/DX2 ! ! A32 A(7,8,10) 85.5459 estimate D2E/DX2 ! ! A33 A(7,8,11) 122.6704 estimate D2E/DX2 ! ! A34 A(9,8,10) 119.0051 estimate D2E/DX2 ! ! A35 A(9,8,11) 118.8743 estimate D2E/DX2 ! ! A36 A(10,8,11) 113.8195 estimate D2E/DX2 ! ! A37 A(8,9,12) 120.5032 estimate D2E/DX2 ! ! A38 A(8,9,15) 119.7484 estimate D2E/DX2 ! ! A39 A(12,9,15) 119.7484 estimate D2E/DX2 ! ! A40 A(1,12,9) 101.8507 estimate D2E/DX2 ! ! A41 A(3,12,4) 43.5885 estimate D2E/DX2 ! ! A42 A(3,12,9) 127.3277 estimate D2E/DX2 ! ! A43 A(3,12,13) 87.0821 estimate D2E/DX2 ! ! A44 A(3,12,14) 82.2483 estimate D2E/DX2 ! ! A45 A(4,12,9) 90.5049 estimate D2E/DX2 ! ! A46 A(4,12,13) 85.5382 estimate D2E/DX2 ! ! A47 A(4,12,14) 122.6577 estimate D2E/DX2 ! ! A48 A(9,12,13) 119.0061 estimate D2E/DX2 ! ! A49 A(9,12,14) 118.88 estimate D2E/DX2 ! ! A50 A(13,12,14) 113.8174 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 177.7651 estimate D2E/DX2 ! ! D2 D(3,1,2,16) -2.2349 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -35.812 estimate D2E/DX2 ! ! D4 D(4,1,2,16) 144.188 estimate D2E/DX2 ! ! D5 D(12,1,2,5) 68.4581 estimate D2E/DX2 ! ! D6 D(12,1,2,16) -111.5419 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 67.304 estimate D2E/DX2 ! ! D8 D(13,1,2,16) -112.696 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 92.5932 estimate D2E/DX2 ! ! D10 D(14,1,2,16) -87.4068 estimate D2E/DX2 ! ! D11 D(2,1,12,9) -54.9671 estimate D2E/DX2 ! ! D12 D(1,2,5,6) -177.7766 estimate D2E/DX2 ! ! D13 D(1,2,5,7) 35.8134 estimate D2E/DX2 ! ! D14 D(1,2,5,8) -68.4677 estimate D2E/DX2 ! ! D15 D(1,2,5,10) -67.321 estimate D2E/DX2 ! ! D16 D(1,2,5,11) -92.597 estimate D2E/DX2 ! ! D17 D(16,2,5,6) 2.2234 estimate D2E/DX2 ! ! D18 D(16,2,5,7) -144.1866 estimate D2E/DX2 ! ! D19 D(16,2,5,8) 111.5323 estimate D2E/DX2 ! ! D20 D(16,2,5,10) 112.679 estimate D2E/DX2 ! ! D21 D(16,2,5,11) 87.403 estimate D2E/DX2 ! ! D22 D(2,5,8,9) 54.9835 estimate D2E/DX2 ! ! D23 D(5,8,9,12) -68.4659 estimate D2E/DX2 ! ! D24 D(5,8,9,15) 111.5341 estimate D2E/DX2 ! ! D25 D(6,8,9,12) -67.3231 estimate D2E/DX2 ! ! D26 D(6,8,9,15) 112.6769 estimate D2E/DX2 ! ! D27 D(7,8,9,12) -92.5936 estimate D2E/DX2 ! ! D28 D(7,8,9,15) 87.4064 estimate D2E/DX2 ! ! D29 D(10,8,9,12) -177.7737 estimate D2E/DX2 ! ! D30 D(10,8,9,15) 2.2263 estimate D2E/DX2 ! ! D31 D(11,8,9,12) 35.8114 estimate D2E/DX2 ! ! D32 D(11,8,9,15) -144.1886 estimate D2E/DX2 ! ! D33 D(8,9,12,1) 68.4587 estimate D2E/DX2 ! ! D34 D(8,9,12,3) 67.3065 estimate D2E/DX2 ! ! D35 D(8,9,12,4) 92.5921 estimate D2E/DX2 ! ! D36 D(8,9,12,13) 177.7695 estimate D2E/DX2 ! ! D37 D(8,9,12,14) -35.8078 estimate D2E/DX2 ! ! D38 D(15,9,12,1) -111.5413 estimate D2E/DX2 ! ! D39 D(15,9,12,3) -112.6935 estimate D2E/DX2 ! ! D40 D(15,9,12,4) -87.4079 estimate D2E/DX2 ! ! D41 D(15,9,12,13) -2.2305 estimate D2E/DX2 ! ! D42 D(15,9,12,14) 144.1922 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977464 1.205878 -0.256708 2 6 0 1.412447 -0.000473 0.277694 3 1 0 1.301410 2.125366 0.198644 4 1 0 0.823300 1.277868 -1.317397 5 6 0 0.976580 -1.206457 -0.256822 6 1 0 1.300003 -2.126234 0.198328 7 1 0 0.822434 -1.278071 -1.317540 8 6 0 -0.977373 -1.205867 0.256824 9 6 0 -1.412429 0.000406 -0.277665 10 1 0 -1.301442 -2.125359 -0.198456 11 1 0 -0.823207 -1.277714 1.317511 12 6 0 -0.976678 1.206481 0.256705 13 1 0 -1.300151 2.126120 -0.198692 14 1 0 -0.822381 1.278430 1.317393 15 1 0 -2.088265 0.000560 -1.107210 16 1 0 2.088281 -0.000759 1.107241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389273 0.000000 3 H 1.075985 2.130204 0.000000 4 H 1.074249 2.127338 1.801450 0.000000 5 C 2.412335 1.389275 3.378462 2.705584 0.000000 6 H 3.378470 2.130212 4.251600 3.756671 1.075990 7 H 2.705439 2.127238 3.756543 2.555939 1.074250 8 C 3.146683 2.676686 4.036502 3.448120 2.020338 9 C 2.676787 2.878949 3.479547 2.776947 2.676624 10 H 4.036576 3.479519 5.000119 4.165154 2.457066 11 H 3.448015 2.776817 4.164951 4.023024 2.392245 12 C 2.020461 2.676770 2.457113 2.392240 3.146617 13 H 2.457182 3.479588 2.631729 2.545599 4.036453 14 H 2.392175 2.776873 2.545464 3.106507 3.448054 15 H 3.402182 3.764698 4.208320 3.186363 3.401959 16 H 2.133130 1.070000 2.442360 3.018929 2.133132 6 7 8 9 10 6 H 0.000000 7 H 1.801474 0.000000 8 C 2.457018 2.392309 0.000000 9 C 3.479433 2.776771 1.389261 0.000000 10 H 2.631531 2.545800 1.075995 2.130134 0.000000 11 H 2.545698 3.106707 1.074237 2.127289 1.801490 12 C 4.036542 3.447905 2.412348 1.389261 3.378432 13 H 5.000094 4.164817 3.378434 2.130142 4.251479 14 H 4.165160 4.022932 2.705653 2.127372 3.756738 15 H 4.208093 3.186111 2.133105 1.070000 2.442224 16 H 2.442365 3.018850 3.402018 3.764696 4.208205 11 12 13 14 15 11 H 0.000000 12 C 2.705566 0.000000 13 H 3.756652 1.075991 0.000000 14 H 2.556144 1.074264 1.801487 0.000000 15 H 3.018879 2.133105 2.442240 3.018959 0.000000 16 H 3.186156 3.402178 4.208390 3.186290 4.727297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977300 1.206010 0.256708 2 6 0 -1.412446 -0.000282 -0.277694 3 1 0 -1.301121 2.125542 -0.198644 4 1 0 -0.823126 1.277979 1.317397 5 6 0 -0.976742 -1.206325 0.256822 6 1 0 -1.300290 -2.126058 -0.198328 7 1 0 -0.822606 -1.277960 1.317540 8 6 0 0.977211 -1.206000 -0.256824 9 6 0 1.412430 0.000214 0.277665 10 1 0 1.301155 -2.125535 0.198456 11 1 0 0.823035 -1.277826 -1.317511 12 6 0 0.976842 1.206348 -0.256705 13 1 0 1.300440 2.125944 0.198692 14 1 0 0.822555 1.278318 -1.317393 15 1 0 2.088266 0.000277 1.107210 16 1 0 -2.088280 -0.000477 -1.107241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6255079 3.9893651 2.4450962 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3525424046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.607580265 A.U. after 11 cycles Convg = 0.5221D-08 -V/T = 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16841 -11.16779 -11.16770 -11.16750 -11.14796 Alpha occ. eigenvalues -- -11.14790 -1.09692 -1.03023 -0.95255 -0.86978 Alpha occ. eigenvalues -- -0.76443 -0.74038 -0.65765 -0.62765 -0.60393 Alpha occ. eigenvalues -- -0.57024 -0.52629 -0.52256 -0.51797 -0.50059 Alpha occ. eigenvalues -- -0.45774 -0.33528 -0.26990 Alpha virt. eigenvalues -- 0.13930 0.20862 0.27416 0.28779 0.31269 Alpha virt. eigenvalues -- 0.33037 0.33296 0.36096 0.37955 0.38691 Alpha virt. eigenvalues -- 0.38967 0.39055 0.41291 0.53672 0.54428 Alpha virt. eigenvalues -- 0.57198 0.57256 0.88763 0.89628 0.90217 Alpha virt. eigenvalues -- 0.93773 0.98269 0.98458 1.06708 1.07192 Alpha virt. eigenvalues -- 1.07622 1.09337 1.12922 1.18321 1.20194 Alpha virt. eigenvalues -- 1.24581 1.29134 1.29395 1.32288 1.33425 Alpha virt. eigenvalues -- 1.34530 1.39231 1.39401 1.42364 1.43557 Alpha virt. eigenvalues -- 1.46109 1.49110 1.54030 1.63440 1.67816 Alpha virt. eigenvalues -- 1.81892 1.96047 1.97216 2.28189 2.35048 Alpha virt. eigenvalues -- 2.75626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.361001 0.429193 0.386133 0.400770 -0.113878 0.003328 2 C 0.429193 5.349942 -0.045993 -0.051400 0.429100 -0.045987 3 H 0.386133 -0.045993 0.478429 -0.024875 0.003328 -0.000058 4 H 0.400770 -0.051400 -0.024875 0.471608 0.001218 -0.000056 5 C -0.113878 0.429100 0.003328 0.001218 5.361044 0.386134 6 H 0.003328 -0.045987 -0.000058 -0.000056 0.386134 0.478416 7 H 0.001218 -0.051417 -0.000056 0.001717 0.400772 -0.024869 8 C -0.016937 -0.054718 0.000197 0.000463 0.098945 -0.009539 9 C -0.054698 -0.044304 0.001454 -0.009266 -0.054726 0.001455 10 H 0.000197 0.001455 -0.000001 -0.000001 -0.009535 -0.000460 11 H 0.000463 -0.009266 -0.000001 -0.000034 -0.021621 -0.000161 12 C 0.098852 -0.054704 -0.009530 -0.021618 -0.016939 0.000197 13 H -0.009527 0.001454 -0.000459 -0.000162 0.000197 -0.000001 14 H -0.021623 -0.009267 -0.000162 0.000672 0.000463 -0.000001 15 H 0.000239 -0.000154 -0.000002 0.000006 0.000239 -0.000002 16 H -0.037633 0.407571 -0.002361 0.002117 -0.037635 -0.002361 7 8 9 10 11 12 1 C 0.001218 -0.016937 -0.054698 0.000197 0.000463 0.098852 2 C -0.051417 -0.054718 -0.044304 0.001455 -0.009266 -0.054704 3 H -0.000056 0.000197 0.001454 -0.000001 -0.000001 -0.009530 4 H 0.001717 0.000463 -0.009266 -0.000001 -0.000034 -0.021618 5 C 0.400772 0.098945 -0.054726 -0.009535 -0.021621 -0.016939 6 H -0.024869 -0.009539 0.001455 -0.000460 -0.000161 0.000197 7 H 0.471623 -0.021618 -0.009268 -0.000161 0.000672 0.000463 8 C -0.021618 5.361041 0.429098 0.386135 0.400773 -0.113869 9 C -0.009268 0.429098 5.349926 -0.046001 -0.051403 0.429182 10 H -0.000161 0.386135 -0.046001 0.478429 -0.024867 0.003328 11 H 0.000672 0.400773 -0.051403 -0.024867 0.471600 0.001218 12 C 0.000463 -0.113869 0.429182 0.003328 0.001218 5.361018 13 H -0.000001 0.003328 -0.046003 -0.000058 -0.000056 0.386135 14 H -0.000034 0.001219 -0.051393 -0.000056 0.001716 0.400772 15 H 0.000006 -0.037638 0.407578 -0.002362 0.002117 -0.037636 16 H 0.002117 0.000239 -0.000154 -0.000002 0.000006 0.000239 13 14 15 16 1 C -0.009527 -0.021623 0.000239 -0.037633 2 C 0.001454 -0.009267 -0.000154 0.407571 3 H -0.000459 -0.000162 -0.000002 -0.002361 4 H -0.000162 0.000672 0.000006 0.002117 5 C 0.000197 0.000463 0.000239 -0.037635 6 H -0.000001 -0.000001 -0.000002 -0.002361 7 H -0.000001 -0.000034 0.000006 0.002117 8 C 0.003328 0.001219 -0.037638 0.000239 9 C -0.046003 -0.051393 0.407578 -0.000154 10 H -0.000058 -0.000056 -0.002362 -0.000002 11 H -0.000056 0.001716 0.002117 0.000006 12 C 0.386135 0.400772 -0.037636 0.000239 13 H 0.478437 -0.024872 -0.002362 -0.000002 14 H -0.024872 0.471603 0.002116 0.000006 15 H -0.002362 0.002116 0.447744 0.000000 16 H -0.000002 0.000006 0.000000 0.447744 Mulliken atomic charges: 1 1 C -0.427099 2 C -0.251505 3 H 0.213957 4 H 0.228840 5 C -0.427108 6 H 0.213965 7 H 0.228835 8 C -0.427118 9 C -0.251476 10 H 0.213959 11 H 0.228846 12 C -0.427108 13 H 0.213951 14 H 0.228842 15 H 0.220110 16 H 0.220108 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015699 2 C -0.031397 5 C 0.015692 8 C 0.015687 9 C -0.031366 12 C 0.015685 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 573.8398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0889 YY= -35.9732 ZZ= -37.4978 XY= -0.0012 XZ= 2.2019 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5690 YY= 2.5468 ZZ= 1.0222 XY= -0.0012 XZ= 2.2019 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0016 XXZ= 0.0006 XZZ= -0.0002 YZZ= 0.0007 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -392.6869 YYYY= -310.5055 ZZZZ= -85.1835 XXXY= -0.0066 XXXZ= 19.7669 YYYX= -0.0029 YYYZ= 0.0023 ZZZX= 0.7449 ZZZY= 0.0005 XXYY= -113.6181 XXZZ= -73.3571 YYZZ= -68.1998 XXYZ= 0.0023 YYXZ= 3.8497 ZZXY= -0.0005 N-N= 2.313525424046D+02 E-N=-1.001124488009D+03 KE= 2.312269344657D+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 -0.003850150 0.000906282 0.001866343 2 6 0.019706555 0.000020542 -0.018490281 3 1 0.003182538 -0.000205661 -0.001156249 4 1 -0.004071651 0.000692592 0.001036337 5 6 -0.003871919 -0.000923861 0.001862580 6 1 0.003180759 0.000206396 -0.001158548 7 1 -0.004079664 -0.000704923 0.001036050 8 6 0.003878520 -0.000937778 -0.001886155 9 6 -0.019710718 0.000038488 0.018497389 10 1 -0.003173589 0.000204814 0.001167362 11 1 0.004072386 -0.000702123 -0.001028860 12 6 0.003849819 0.000915994 -0.001861691 13 1 -0.003173243 -0.000201181 0.001163002 14 1 0.004062443 0.000688312 -0.001048902 15 1 0.012137898 -0.000003079 -0.014263665 16 1 -0.012139984 0.000005187 0.014265287 ------------------------------------------------------------------- Cartesian Forces: Max 0.019710718 RMS 0.007009104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003592865 RMS 0.001565245 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 --- 0.02231 0.02231 0.03078 0.03809 0.04108 Eigenvalues --- 0.05236 0.05344 0.05349 0.05672 0.06344 Eigenvalues --- 0.06389 0.06423 0.06657 0.10623 0.11206 Eigenvalues --- 0.11240 0.12072 0.14070 0.14619 0.14884 Eigenvalues --- 0.14964 0.15129 0.15230 0.16000 0.16000 Eigenvalues --- 0.18090 0.28675 0.28689 0.29198 0.29283 Eigenvalues --- 0.30922 0.32003 0.32546 0.33474 0.37230 Eigenvalues --- 0.37230 0.41317 0.44577 0.47446 0.47447 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.55256195D-03 EMin= 2.23064312D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02131972 RMS(Int)= 0.00106886 Iteration 2 RMS(Cart)= 0.00081986 RMS(Int)= 0.00047076 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00047075 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000859 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.00158 0.00000 0.00327 0.00327 2.62862 R2 2.03332 -0.00017 0.00000 0.00016 0.00014 2.03346 R3 2.03004 -0.00019 0.00000 -0.00053 -0.00041 2.02963 R4 3.81812 0.00000 0.00000 0.00000 0.00001 3.81813 R5 4.64340 0.00091 0.00000 0.01367 0.01368 4.65708 R6 4.52056 -0.00117 0.00000 -0.01828 -0.01839 4.50216 R7 2.62535 0.00161 0.00000 0.00334 0.00334 2.62869 R8 2.02201 0.00339 0.00000 0.00893 0.00893 2.03094 R9 4.64327 0.00091 0.00000 0.01372 0.01372 4.65699 R10 4.52068 -0.00117 0.00000 -0.01830 -0.01841 4.50227 R11 2.03333 -0.00017 0.00000 0.00015 0.00013 2.03345 R12 2.03004 -0.00018 0.00000 -0.00052 -0.00040 2.02964 R13 3.81789 -0.00001 0.00000 0.00000 0.00001 3.81790 R14 4.64318 0.00090 0.00000 0.01369 0.01369 4.65687 R15 4.52069 -0.00117 0.00000 -0.01830 -0.01842 4.50227 R16 4.64309 0.00091 0.00000 0.01373 0.01373 4.65682 R17 4.52081 -0.00118 0.00000 -0.01835 -0.01846 4.50234 R18 2.62532 0.00162 0.00000 0.00337 0.00337 2.62869 R19 2.03334 -0.00017 0.00000 0.00015 0.00012 2.03346 R20 2.03001 -0.00018 0.00000 -0.00050 -0.00038 2.02963 R21 2.62532 0.00159 0.00000 0.00329 0.00329 2.62861 R22 2.02201 0.00339 0.00000 0.00893 0.00893 2.03094 R23 2.03333 -0.00017 0.00000 0.00016 0.00013 2.03346 R24 2.03006 -0.00020 0.00000 -0.00056 -0.00044 2.02962 A1 2.07714 -0.00066 0.00000 -0.00299 -0.00327 2.07387 A2 2.07480 0.00088 0.00000 0.00356 0.00372 2.07851 A3 1.77761 0.00001 0.00000 0.00262 0.00278 1.78039 A4 2.22224 -0.00020 0.00000 0.00033 0.00047 2.22271 A5 1.57959 0.00057 0.00000 0.00589 0.00585 1.58543 A6 1.98645 -0.00021 0.00000 -0.00088 -0.00079 1.98567 A7 1.51981 0.00131 0.00000 0.01201 0.01193 1.53174 A8 1.49285 -0.00023 0.00000 0.00236 0.00248 1.49533 A9 1.43558 -0.00120 0.00000 -0.01254 -0.01248 1.42310 A10 2.14089 -0.00067 0.00000 -0.00900 -0.00907 2.13182 A11 0.76078 -0.00012 0.00000 -0.00015 -0.00013 0.76065 A12 2.10313 0.00073 0.00000 0.00756 0.00678 2.10991 A13 2.09003 -0.00037 0.00000 -0.00379 -0.00613 2.08389 A14 2.09003 -0.00036 0.00000 -0.00377 -0.00612 2.08391 A15 2.07715 -0.00066 0.00000 -0.00299 -0.00327 2.07387 A16 2.07463 0.00089 0.00000 0.00364 0.00380 2.07843 A17 1.77763 0.00001 0.00000 0.00260 0.00276 1.78039 A18 2.22230 -0.00020 0.00000 0.00031 0.00044 2.22274 A19 1.57949 0.00057 0.00000 0.00589 0.00584 1.58533 A20 1.98649 -0.00022 0.00000 -0.00093 -0.00084 1.98564 A21 1.51972 0.00131 0.00000 0.01203 0.01194 1.53166 A22 1.49302 -0.00024 0.00000 0.00233 0.00245 1.49546 A23 1.43588 -0.00121 0.00000 -0.01259 -0.01254 1.42334 A24 2.14108 -0.00067 0.00000 -0.00902 -0.00909 2.13199 A25 0.76079 -0.00012 0.00000 -0.00015 -0.00013 0.76066 A26 1.77757 0.00001 0.00000 0.00262 0.00278 1.78035 A27 0.76078 -0.00012 0.00000 -0.00015 -0.00013 0.76065 A28 2.22226 -0.00020 0.00000 0.00032 0.00045 2.22271 A29 1.51976 0.00131 0.00000 0.01201 0.01193 1.53168 A30 1.43582 -0.00121 0.00000 -0.01258 -0.01252 1.42330 A31 1.57941 0.00058 0.00000 0.00593 0.00589 1.58530 A32 1.49306 -0.00024 0.00000 0.00232 0.00244 1.49550 A33 2.14100 -0.00067 0.00000 -0.00899 -0.00906 2.13194 A34 2.07703 -0.00064 0.00000 -0.00289 -0.00317 2.07386 A35 2.07475 0.00088 0.00000 0.00356 0.00372 2.07847 A36 1.98652 -0.00022 0.00000 -0.00096 -0.00088 1.98565 A37 2.10318 0.00072 0.00000 0.00755 0.00677 2.10994 A38 2.09000 -0.00036 0.00000 -0.00377 -0.00611 2.08389 A39 2.09000 -0.00036 0.00000 -0.00378 -0.00613 2.08388 A40 1.77763 0.00001 0.00000 0.00261 0.00277 1.78040 A41 0.76076 -0.00012 0.00000 -0.00014 -0.00011 0.76065 A42 2.22229 -0.00020 0.00000 0.00031 0.00045 2.22273 A43 1.51987 0.00130 0.00000 0.01199 0.01191 1.53178 A44 1.43550 -0.00120 0.00000 -0.01253 -0.01247 1.42303 A45 1.57961 0.00057 0.00000 0.00589 0.00584 1.58545 A46 1.49292 -0.00023 0.00000 0.00234 0.00246 1.49538 A47 2.14078 -0.00067 0.00000 -0.00896 -0.00903 2.13175 A48 2.07705 -0.00065 0.00000 -0.00290 -0.00319 2.07386 A49 2.07485 0.00087 0.00000 0.00352 0.00368 2.07853 A50 1.98649 -0.00022 0.00000 -0.00091 -0.00082 1.98567 D1 3.10259 0.00013 0.00000 0.00200 0.00197 3.10455 D2 -0.03901 0.00359 0.00000 0.11494 0.11489 0.07588 D3 -0.62504 0.00007 0.00000 0.00116 0.00108 -0.62396 D4 2.51656 0.00353 0.00000 0.11411 0.11401 2.63056 D5 1.19482 -0.00036 0.00000 -0.00858 -0.00862 1.18620 D6 -1.94677 0.00310 0.00000 0.10436 0.10431 -1.84247 D7 1.17468 -0.00103 0.00000 -0.01366 -0.01341 1.16127 D8 -1.96692 0.00243 0.00000 0.09929 0.09951 -1.86740 D9 1.61606 0.00005 0.00000 -0.00409 -0.00421 1.61185 D10 -1.52554 0.00351 0.00000 0.10885 0.10872 -1.41682 D11 -0.95936 0.00080 0.00000 0.01039 0.00970 -0.94965 D12 -3.10279 -0.00013 0.00000 -0.00198 -0.00195 -3.10474 D13 0.62506 -0.00007 0.00000 -0.00118 -0.00109 0.62397 D14 -1.19499 0.00035 0.00000 0.00859 0.00863 -1.18636 D15 -1.17497 0.00103 0.00000 0.01367 0.01343 -1.16155 D16 -1.61612 -0.00006 0.00000 0.00407 0.00419 -1.61193 D17 0.03881 -0.00359 0.00000 -0.11493 -0.11488 -0.07607 D18 -2.51653 -0.00353 0.00000 -0.11412 -0.11402 -2.63055 D19 1.94661 -0.00311 0.00000 -0.10435 -0.10429 1.84231 D20 1.96662 -0.00243 0.00000 -0.09927 -0.09950 1.86712 D21 1.52547 -0.00352 0.00000 -0.10887 -0.10874 1.41673 D22 0.95964 -0.00081 0.00000 -0.01043 -0.00974 0.94991 D23 -1.19496 0.00035 0.00000 0.00860 0.00863 -1.18632 D24 1.94664 -0.00311 0.00000 -0.10435 -0.10429 1.84235 D25 -1.17501 0.00104 0.00000 0.01374 0.01349 -1.16152 D26 1.96658 -0.00242 0.00000 -0.09921 -0.09944 1.86715 D27 -1.61606 -0.00006 0.00000 0.00406 0.00417 -1.61189 D28 1.52553 -0.00352 0.00000 -0.10888 -0.10875 1.41678 D29 -3.10274 -0.00013 0.00000 -0.00200 -0.00197 -3.10471 D30 0.03886 -0.00359 0.00000 -0.11495 -0.11490 -0.07604 D31 0.62503 -0.00008 0.00000 -0.00116 -0.00108 0.62395 D32 -2.51657 -0.00354 0.00000 -0.11410 -0.11400 -2.63057 D33 1.19483 -0.00036 0.00000 -0.00860 -0.00864 1.18619 D34 1.17472 -0.00104 0.00000 -0.01372 -0.01347 1.16125 D35 1.61604 0.00005 0.00000 -0.00409 -0.00421 1.61183 D36 3.10266 0.00013 0.00000 0.00197 0.00194 3.10460 D37 -0.62496 0.00007 0.00000 0.00114 0.00106 -0.62391 D38 -1.94676 0.00310 0.00000 0.10434 0.10428 -1.84248 D39 -1.96687 0.00242 0.00000 0.09922 0.09945 -1.86742 D40 -1.52556 0.00351 0.00000 0.10885 0.10871 -1.41684 D41 -0.03893 0.00359 0.00000 0.11491 0.11486 0.07593 D42 2.51663 0.00353 0.00000 0.11408 0.11398 2.63061 Item Value Threshold Converged? Maximum Force 0.003591 0.000450 NO RMS Force 0.001579 0.000300 NO Maximum Displacement 0.116308 0.001800 NO RMS Displacement 0.021469 0.001200 NO Predicted change in Energy=-4.680661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975174 1.209727 -0.265264 2 6 0 1.417381 -0.000456 0.258951 3 1 0 1.312414 2.125576 0.187939 4 1 0 0.800577 1.288344 -1.322090 5 6 0 0.974298 -1.210311 -0.265388 6 1 0 1.311021 -2.126445 0.187620 7 1 0 0.799680 -1.288623 -1.322240 8 6 0 -0.975084 -1.209723 0.265360 9 6 0 -1.417379 0.000436 -0.258945 10 1 0 -1.312405 -2.125618 -0.187696 11 1 0 -0.800473 -1.288208 1.322196 12 6 0 -0.974399 1.210342 0.265255 13 1 0 -1.311109 2.126397 -0.187930 14 1 0 -0.799689 1.288853 1.322069 15 1 0 -2.026745 0.000587 -1.144218 16 1 0 2.026734 -0.000704 1.144232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391004 0.000000 3 H 1.076059 2.129806 0.000000 4 H 1.074033 2.130996 1.800868 0.000000 5 C 2.420039 1.391044 3.383486 2.718470 0.000000 6 H 3.383481 2.129843 4.252022 3.768363 1.076057 7 H 2.718409 2.130984 3.768327 2.576966 1.074040 8 C 3.152588 2.680720 4.045104 3.451566 2.020343 9 C 2.680809 2.881680 3.488222 2.776385 2.680685 10 H 4.045190 3.488200 5.010332 4.172131 2.464312 11 H 3.451468 2.776269 4.171900 4.024206 2.382500 12 C 2.020467 2.680799 2.464375 2.382496 3.152549 13 H 2.464418 3.488247 2.650312 2.539266 4.045085 14 H 2.382441 2.776317 2.539160 3.090700 3.451503 15 H 3.353520 3.718990 4.176147 3.111865 3.353339 16 H 2.134854 1.074725 2.438405 3.041028 2.134900 6 7 8 9 10 6 H 0.000000 7 H 1.800860 0.000000 8 C 2.464285 2.382538 0.000000 9 C 3.488153 2.776260 1.391045 0.000000 10 H 2.650137 2.539420 1.076061 2.129837 0.000000 11 H 2.539353 3.090879 1.074036 2.131006 1.800862 12 C 4.045160 3.451423 2.420065 1.391003 3.383496 13 H 5.010317 4.171864 3.383502 2.129800 4.252016 14 H 4.172090 4.024144 2.718508 2.131001 3.768406 15 H 4.175972 3.111661 2.134889 1.074725 2.438435 16 H 2.438468 3.041033 3.353365 3.718981 4.176019 11 12 13 14 15 11 H 0.000000 12 C 2.718478 0.000000 13 H 3.768389 1.076061 0.000000 14 H 2.577061 1.074031 1.800868 0.000000 15 H 3.041041 2.134842 2.438378 3.041030 0.000000 16 H 3.111661 3.353510 4.176172 3.111792 4.654857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976988 1.209912 0.257609 2 6 0 -1.415307 -0.000181 -0.270066 3 1 0 -1.310482 2.125830 -0.198220 4 1 0 -0.810669 1.288489 1.315772 5 6 0 -0.976589 -1.210126 0.257724 6 1 0 -1.309929 -2.126192 -0.197917 7 1 0 -0.810280 -1.288477 1.315913 8 6 0 0.976896 -1.209919 -0.257719 9 6 0 1.415304 0.000151 0.270047 10 1 0 1.310473 -2.125883 0.197963 11 1 0 0.810564 -1.288364 -1.315893 12 6 0 0.976686 1.210146 -0.257604 13 1 0 1.310012 2.126133 0.198214 14 1 0 0.810286 1.288697 -1.315755 15 1 0 2.017708 0.000177 1.160071 16 1 0 -2.017699 -0.000305 -1.160099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5960169 3.9971789 2.4430784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1699362507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613845384 A.U. after 10 cycles Convg = 0.5232D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002057665 -0.001436385 0.001009734 2 6 0.014029488 0.000003471 -0.011704218 3 1 0.001654642 -0.000107669 -0.000713505 4 1 -0.001996543 0.000076199 0.000606062 5 6 -0.002092291 0.001433276 0.001016166 6 1 0.001656135 0.000106691 -0.000710614 7 1 -0.001996696 -0.000078816 0.000608702 8 6 0.002098984 0.001435787 -0.001022846 9 6 -0.014032628 0.000011708 0.011704769 10 1 -0.001654151 0.000109494 0.000712299 11 1 0.001993327 -0.000077974 -0.000606081 12 6 0.002057459 -0.001439236 -0.001009427 13 1 -0.001651210 -0.000107503 0.000713258 14 1 0.001992501 0.000074604 -0.000604486 15 1 0.010337761 -0.000005116 -0.007061681 16 1 -0.010339115 0.000001468 0.007061869 ------------------------------------------------------------------- Cartesian Forces: Max 0.014032628 RMS 0.004657620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002354797 RMS 0.001006761 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.27D-03 DEPred=-4.68D-03 R= 1.34D+00 SS= 1.41D+00 RLast= 4.91D-01 DXNew= 5.0454D-01 1.4722D+00 Trust test= 1.34D+00 RLast= 4.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00958 0.02235 0.03106 0.03784 0.04100 Eigenvalues --- 0.05222 0.05356 0.05365 0.05684 0.06323 Eigenvalues --- 0.06397 0.06435 0.06638 0.10674 0.11209 Eigenvalues --- 0.11245 0.12018 0.14058 0.14635 0.14899 Eigenvalues --- 0.14954 0.15132 0.15254 0.15823 0.15881 Eigenvalues --- 0.18091 0.28732 0.28746 0.29167 0.29232 Eigenvalues --- 0.30972 0.31953 0.32487 0.33517 0.37230 Eigenvalues --- 0.37688 0.41349 0.44612 0.47446 0.48923 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.11603378D-03 EMin= 9.58169856D-03 Quartic linear search produced a step of 1.88946. Iteration 1 RMS(Cart)= 0.03932059 RMS(Int)= 0.01363692 Iteration 2 RMS(Cart)= 0.00758718 RMS(Int)= 0.00299534 Iteration 3 RMS(Cart)= 0.00009219 RMS(Int)= 0.00299323 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00299323 Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00004112 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00004568 Iteration 3 RMS(Cart)= 0.00000897 RMS(Int)= 0.00005231 Iteration 4 RMS(Cart)= 0.00000561 RMS(Int)= 0.00005745 Iteration 5 RMS(Cart)= 0.00000351 RMS(Int)= 0.00006095 Iteration 6 RMS(Cart)= 0.00000219 RMS(Int)= 0.00006322 Iteration 7 RMS(Cart)= 0.00000137 RMS(Int)= 0.00006468 Iteration 8 RMS(Cart)= 0.00000086 RMS(Int)= 0.00006560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62862 -0.00157 0.00618 -0.01529 -0.00911 2.61951 R2 2.03346 -0.00002 0.00026 0.00019 0.00030 2.03375 R3 2.02963 -0.00043 -0.00077 -0.00242 -0.00247 2.02715 R4 3.81813 0.00006 0.00002 0.00000 0.00000 3.81813 R5 4.65708 0.00036 0.02584 -0.01231 0.01357 4.67064 R6 4.50216 -0.00033 -0.03475 0.02072 -0.01475 4.48741 R7 2.62869 -0.00156 0.00632 -0.01538 -0.00906 2.61963 R8 2.03094 -0.00005 0.01687 -0.01633 0.00054 2.03147 R9 4.65699 0.00036 0.02593 -0.01232 0.01364 4.67064 R10 4.50227 -0.00033 -0.03479 0.02068 -0.01483 4.48744 R11 2.03345 -0.00002 0.00024 0.00022 0.00030 2.03376 R12 2.02964 -0.00043 -0.00075 -0.00245 -0.00248 2.02716 R13 3.81790 0.00005 0.00002 0.00000 0.00000 3.81789 R14 4.65687 0.00036 0.02587 -0.01229 0.01362 4.67050 R15 4.50227 -0.00033 -0.03479 0.02075 -0.01476 4.48751 R16 4.65682 0.00036 0.02595 -0.01231 0.01367 4.67050 R17 4.50234 -0.00034 -0.03489 0.02077 -0.01483 4.48751 R18 2.62869 -0.00156 0.00637 -0.01544 -0.00907 2.61963 R19 2.03346 -0.00002 0.00023 0.00021 0.00029 2.03375 R20 2.02963 -0.00042 -0.00072 -0.00246 -0.00247 2.02717 R21 2.62861 -0.00157 0.00622 -0.01533 -0.00911 2.61951 R22 2.03094 -0.00004 0.01687 -0.01633 0.00054 2.03148 R23 2.03346 -0.00002 0.00025 0.00019 0.00028 2.03375 R24 2.02962 -0.00042 -0.00083 -0.00235 -0.00247 2.02716 A1 2.07387 -0.00040 -0.00618 -0.00157 -0.00945 2.06442 A2 2.07851 0.00024 0.00703 -0.00505 0.00296 2.08147 A3 1.78039 -0.00005 0.00526 -0.00142 0.00483 1.78522 A4 2.22271 -0.00013 0.00088 0.00048 0.00221 2.22492 A5 1.58543 0.00026 0.01104 -0.00075 0.00983 1.59526 A6 1.98567 0.00014 -0.00149 0.00476 0.00374 1.98941 A7 1.53174 0.00067 0.02254 -0.00467 0.01738 1.54912 A8 1.49533 -0.00017 0.00468 -0.00596 -0.00053 1.49480 A9 1.42310 -0.00044 -0.02358 0.00991 -0.01336 1.40974 A10 2.13182 -0.00022 -0.01713 0.00962 -0.00782 2.12400 A11 0.76065 -0.00006 -0.00024 0.00040 0.00036 0.76101 A12 2.10991 0.00048 0.01281 0.00029 0.00820 2.11811 A13 2.08389 -0.00035 -0.01159 -0.00137 -0.02790 2.05599 A14 2.08391 -0.00036 -0.01156 -0.00148 -0.02797 2.05594 A15 2.07387 -0.00041 -0.00618 -0.00160 -0.00948 2.06440 A16 2.07843 0.00025 0.00718 -0.00515 0.00301 2.08144 A17 1.78039 -0.00005 0.00522 -0.00139 0.00481 1.78520 A18 2.22274 -0.00013 0.00083 0.00051 0.00219 2.22492 A19 1.58533 0.00026 0.01104 -0.00070 0.00986 1.59520 A20 1.98564 0.00014 -0.00159 0.00484 0.00371 1.98936 A21 1.53166 0.00067 0.02257 -0.00463 0.01745 1.54911 A22 1.49546 -0.00017 0.00463 -0.00595 -0.00057 1.49490 A23 1.42334 -0.00044 -0.02369 0.00997 -0.01340 1.40994 A24 2.13199 -0.00022 -0.01717 0.00966 -0.00783 2.12416 A25 0.76066 -0.00006 -0.00025 0.00040 0.00035 0.76101 A26 1.78035 -0.00005 0.00525 -0.00137 0.00487 1.78522 A27 0.76065 -0.00006 -0.00024 0.00039 0.00035 0.76101 A28 2.22271 -0.00013 0.00085 0.00054 0.00224 2.22495 A29 1.53168 0.00067 0.02253 -0.00462 0.01742 1.54911 A30 1.42330 -0.00043 -0.02366 0.00997 -0.01337 1.40993 A31 1.58530 0.00027 0.01112 -0.00072 0.00993 1.59523 A32 1.49550 -0.00017 0.00461 -0.00596 -0.00059 1.49491 A33 2.13194 -0.00022 -0.01712 0.00965 -0.00778 2.12416 A34 2.07386 -0.00041 -0.00600 -0.00175 -0.00944 2.06442 A35 2.07847 0.00024 0.00703 -0.00506 0.00295 2.08142 A36 1.98565 0.00014 -0.00165 0.00488 0.00370 1.98935 A37 2.10994 0.00047 0.01278 0.00025 0.00814 2.11809 A38 2.08389 -0.00035 -0.01155 -0.00146 -0.02794 2.05595 A39 2.08388 -0.00035 -0.01158 -0.00136 -0.02787 2.05601 A40 1.78040 -0.00005 0.00523 -0.00139 0.00482 1.78522 A41 0.76065 -0.00006 -0.00022 0.00038 0.00036 0.76101 A42 2.22273 -0.00013 0.00084 0.00050 0.00220 2.22493 A43 1.53178 0.00067 0.02250 -0.00466 0.01735 1.54912 A44 1.42303 -0.00043 -0.02356 0.00993 -0.01332 1.40972 A45 1.58545 0.00026 0.01104 -0.00075 0.00982 1.59527 A46 1.49538 -0.00017 0.00464 -0.00597 -0.00057 1.49481 A47 2.13175 -0.00022 -0.01707 0.00961 -0.00777 2.12398 A48 2.07386 -0.00040 -0.00603 -0.00170 -0.00942 2.06444 A49 2.07853 0.00024 0.00695 -0.00498 0.00295 2.08148 A50 1.98567 0.00014 -0.00155 0.00481 0.00373 1.98939 D1 3.10455 -0.00009 0.00372 -0.00823 -0.00446 3.10010 D2 0.07588 0.00231 0.21708 0.01824 0.23468 0.31056 D3 -0.62396 -0.00007 0.00204 -0.01007 -0.00824 -0.63220 D4 2.63056 0.00233 0.21541 0.01639 0.23089 2.86145 D5 1.18620 -0.00012 -0.01628 0.00263 -0.01362 1.17259 D6 -1.84247 0.00227 0.19708 0.02910 0.22552 -1.61695 D7 1.16127 -0.00058 -0.02534 0.00016 -0.02341 1.13785 D8 -1.86740 0.00181 0.18803 0.02663 0.21572 -1.65168 D9 1.61185 -0.00005 -0.00795 -0.00105 -0.00941 1.60244 D10 -1.41682 0.00235 0.20542 0.02541 0.22972 -1.18709 D11 -0.94965 0.00048 0.01833 -0.00088 0.01307 -0.93658 D12 -3.10474 0.00009 -0.00369 0.00826 0.00451 -3.10023 D13 0.62397 0.00008 -0.00207 0.01017 0.00831 0.63228 D14 -1.18636 0.00012 0.01631 -0.00260 0.01367 -1.17268 D15 -1.16155 0.00059 0.02537 -0.00008 0.02352 -1.13803 D16 -1.61193 0.00004 0.00791 0.00112 0.00944 -1.60249 D17 -0.07607 -0.00231 -0.21706 -0.01820 -0.23461 -0.31069 D18 -2.63055 -0.00232 -0.21544 -0.01629 -0.23081 -2.86136 D19 1.84231 -0.00227 -0.19706 -0.02906 -0.22545 1.61686 D20 1.86712 -0.00181 -0.18800 -0.02654 -0.21560 1.65152 D21 1.41673 -0.00235 -0.20546 -0.02534 -0.22968 1.18705 D22 0.94991 -0.00048 -0.01840 0.00083 -0.01318 0.93673 D23 -1.18632 0.00012 0.01632 -0.00264 0.01363 -1.17269 D24 1.84235 -0.00227 -0.19705 -0.02907 -0.22545 1.61689 D25 -1.16152 0.00059 0.02548 -0.00021 0.02351 -1.13801 D26 1.86715 -0.00181 -0.18788 -0.02663 -0.21558 1.65157 D27 -1.61189 0.00004 0.00789 0.00109 0.00939 -1.60250 D28 1.41678 -0.00235 -0.20548 -0.02533 -0.22970 1.18708 D29 -3.10471 0.00008 -0.00373 0.00824 0.00445 -3.10026 D30 -0.07604 -0.00231 -0.21709 -0.01818 -0.23463 -0.31068 D31 0.62395 0.00008 -0.00204 0.01016 0.00833 0.63228 D32 -2.63057 -0.00232 -0.21540 -0.01627 -0.23076 -2.86133 D33 1.18619 -0.00012 -0.01632 0.00268 -0.01361 1.17258 D34 1.16125 -0.00058 -0.02545 0.00028 -0.02341 1.13784 D35 1.61183 -0.00005 -0.00795 -0.00103 -0.00940 1.60243 D36 3.10460 -0.00009 0.00366 -0.00821 -0.00449 3.10011 D37 -0.62391 -0.00007 0.00200 -0.01006 -0.00828 -0.63219 D38 -1.84248 0.00227 0.19704 0.02911 0.22549 -1.61699 D39 -1.86742 0.00181 0.18791 0.02671 0.21569 -1.65173 D40 -1.41684 0.00235 0.20541 0.02540 0.22971 -1.18714 D41 0.07593 0.00231 0.21703 0.01822 0.23461 0.31054 D42 2.63061 0.00232 0.21536 0.01637 0.23082 2.86143 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.296412 0.001800 NO RMS Displacement 0.046166 0.001200 NO Predicted change in Energy=-5.316483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969236 1.208338 -0.286171 2 6 0 1.424901 -0.000436 0.216563 3 1 0 1.327360 2.116515 0.166820 4 1 0 0.764084 1.295871 -1.335451 5 6 0 0.968391 -1.208926 -0.286267 6 1 0 1.326006 -2.117366 0.166607 7 1 0 0.763262 -1.296243 -1.335571 8 6 0 -0.969146 -1.208308 0.286212 9 6 0 -1.424908 0.000471 -0.216597 10 1 0 -1.327336 -2.116527 -0.166641 11 1 0 -0.764068 -1.295746 1.335521 12 6 0 -0.968472 1.208940 0.286168 13 1 0 -1.326022 2.117363 -0.166774 14 1 0 -0.763248 1.296311 1.335449 15 1 0 -1.869927 0.000560 -1.195171 16 1 0 1.869879 -0.000644 1.195154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386184 0.000000 3 H 1.076215 2.119781 0.000000 4 H 1.072724 2.127401 1.802097 0.000000 5 C 2.417264 1.386249 3.375308 2.723332 0.000000 6 H 3.375292 2.119827 4.233881 3.771223 1.076218 7 H 2.723342 2.127440 3.771247 2.592115 1.072726 8 C 3.150417 2.682400 4.042604 3.450332 2.020343 9 C 2.682481 2.882541 3.492797 2.778773 2.682420 10 H 4.042679 3.492778 5.007719 4.169486 2.471521 11 H 3.450314 2.778756 4.169348 4.023161 2.374690 12 C 2.020466 2.682475 2.471595 2.374648 3.150428 13 H 2.471597 3.492793 2.674270 2.531639 4.042624 14 H 2.374635 2.778751 2.531614 3.076759 3.450326 15 H 3.216498 3.584535 4.068775 2.938627 3.216367 16 H 2.113556 1.075010 2.415400 3.050851 2.113583 6 7 8 9 10 6 H 0.000000 7 H 1.802071 0.000000 8 C 2.471521 2.374689 0.000000 9 C 3.492794 2.778787 1.386248 0.000000 10 H 2.674188 2.531771 1.076214 2.119834 0.000000 11 H 2.531764 3.076925 1.072731 2.127430 1.802066 12 C 4.042676 3.450345 2.417248 1.386183 3.375285 13 H 5.007727 4.169401 3.375300 2.119786 4.233890 14 H 4.169456 4.023172 2.723309 2.127402 3.771197 15 H 4.068666 2.938554 2.113591 1.075011 2.415437 16 H 2.415413 3.050860 3.216317 3.584503 4.068615 11 12 13 14 15 11 H 0.000000 12 C 2.723302 0.000000 13 H 3.771206 1.076212 0.000000 14 H 2.592057 1.072726 1.802086 0.000000 15 H 3.050859 2.113568 2.415427 3.050860 0.000000 16 H 2.938482 3.216455 4.068733 2.938560 4.438447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977734 1.208670 0.253982 2 6 0 -1.416962 0.000065 -0.263568 3 1 0 -1.320360 2.116980 -0.210582 4 1 0 -0.807355 1.296120 1.309473 5 6 0 -0.977759 -1.208594 0.254054 6 1 0 -1.320530 -2.116901 -0.210415 7 1 0 -0.807465 -1.295995 1.309564 8 6 0 0.977647 -1.208665 -0.254053 9 6 0 1.416968 -0.000054 0.263576 10 1 0 1.320343 -2.117017 0.210375 11 1 0 0.807342 -1.296020 -1.309570 12 6 0 0.977837 1.208583 -0.253979 13 1 0 1.320542 2.116873 0.210556 14 1 0 0.807448 1.296038 -1.309470 15 1 0 1.829391 -0.000134 1.256328 16 1 0 -1.829342 0.000026 -1.256336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956056 4.0264709 2.4598132 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7622928259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618986153 A.U. after 10 cycles Convg = 0.6101D-08 -V/T = 2.0015 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 -0.000416866 0.001881132 -0.002359282 2 6 0.000232141 -0.000008203 0.002795728 3 1 -0.001286005 0.000648189 -0.000461964 4 1 0.000866937 -0.000013940 -0.001223084 5 6 -0.000464291 -0.001878285 -0.002338708 6 1 -0.001284418 -0.000644826 -0.000460531 7 1 0.000866170 0.000015481 -0.001224906 8 6 0.000463423 -0.001879221 0.002346636 9 6 -0.000233589 -0.000009268 -0.002796655 10 1 0.001282509 -0.000647618 0.000457615 11 1 -0.000865829 0.000015491 0.001221200 12 6 0.000419896 0.001882603 0.002361696 13 1 0.001285125 0.000648909 0.000459315 14 1 -0.000867572 -0.000014709 0.001222069 15 1 -0.000347853 0.000002668 -0.000875036 16 1 0.000350222 0.000001596 0.000875907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796655 RMS 0.001230462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002954996 RMS 0.000664554 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 Update second derivatives using D2CorX and points 2 3 DE= -5.14D-03 DEPred=-5.32D-03 R= 9.67D-01 SS= 1.41D+00 RLast= 1.02D+00 DXNew= 8.4853D-01 3.0684D+00 Trust test= 9.67D-01 RLast= 1.02D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00981 0.02270 0.03215 0.03744 0.04109 Eigenvalues --- 0.05201 0.05393 0.05460 0.05711 0.06309 Eigenvalues --- 0.06410 0.06456 0.06627 0.10406 0.11213 Eigenvalues --- 0.11252 0.12139 0.14054 0.14523 0.14614 Eigenvalues --- 0.14681 0.14922 0.15126 0.15286 0.15324 Eigenvalues --- 0.18128 0.28770 0.28783 0.29129 0.29214 Eigenvalues --- 0.31087 0.31910 0.32411 0.33565 0.37230 Eigenvalues --- 0.37692 0.41471 0.44654 0.47446 0.49586 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.41972615D-04 EMin= 9.80530467D-03 Quartic linear search produced a step of -0.03469. Iteration 1 RMS(Cart)= 0.00379852 RMS(Int)= 0.00007442 Iteration 2 RMS(Cart)= 0.00001018 RMS(Int)= 0.00007339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007339 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61951 0.00295 0.00032 0.00566 0.00597 2.62548 R2 2.03375 0.00023 -0.00001 0.00025 0.00025 2.03401 R3 2.02715 0.00049 0.00009 0.00138 0.00146 2.02862 R4 3.81813 -0.00005 0.00000 0.00000 -0.00001 3.81812 R5 4.67064 -0.00055 -0.00047 -0.00886 -0.00934 4.66130 R6 4.48741 0.00075 0.00051 0.01184 0.01236 4.49977 R7 2.61963 0.00295 0.00031 0.00565 0.00596 2.62559 R8 2.03147 0.00094 -0.00002 0.00239 0.00237 2.03385 R9 4.67064 -0.00055 -0.00047 -0.00887 -0.00934 4.66129 R10 4.48744 0.00075 0.00051 0.01184 0.01236 4.49980 R11 2.03376 0.00023 -0.00001 0.00025 0.00025 2.03401 R12 2.02716 0.00049 0.00009 0.00139 0.00147 2.02863 R13 3.81789 -0.00006 0.00000 0.00000 -0.00001 3.81788 R14 4.67050 -0.00056 -0.00047 -0.00885 -0.00932 4.66117 R15 4.48751 0.00074 0.00051 0.01183 0.01235 4.49986 R16 4.67050 -0.00056 -0.00047 -0.00885 -0.00933 4.66117 R17 4.48751 0.00074 0.00051 0.01184 0.01236 4.49987 R18 2.61963 0.00295 0.00031 0.00565 0.00596 2.62559 R19 2.03375 0.00023 -0.00001 0.00026 0.00026 2.03401 R20 2.02717 0.00049 0.00009 0.00138 0.00146 2.02863 R21 2.61951 0.00295 0.00032 0.00566 0.00598 2.62548 R22 2.03148 0.00094 -0.00002 0.00239 0.00237 2.03384 R23 2.03375 0.00023 -0.00001 0.00026 0.00026 2.03401 R24 2.02716 0.00048 0.00009 0.00138 0.00146 2.02862 A1 2.06442 0.00061 0.00033 0.00259 0.00295 2.06737 A2 2.08147 -0.00023 -0.00010 0.00031 0.00019 2.08166 A3 1.78522 -0.00011 -0.00017 -0.00283 -0.00304 1.78218 A4 2.22492 0.00005 -0.00008 -0.00120 -0.00132 2.22360 A5 1.59526 -0.00026 -0.00034 -0.00330 -0.00363 1.59163 A6 1.98941 -0.00029 -0.00013 -0.00181 -0.00195 1.98745 A7 1.54912 -0.00086 -0.00060 -0.00735 -0.00794 1.54117 A8 1.49480 -0.00008 0.00002 -0.00339 -0.00338 1.49142 A9 1.40974 0.00050 0.00046 0.00616 0.00663 1.41637 A10 2.12400 0.00037 0.00027 0.00530 0.00558 2.12958 A11 0.76101 0.00006 -0.00001 -0.00018 -0.00021 0.76080 A12 2.11811 -0.00008 -0.00028 -0.00211 -0.00228 2.11582 A13 2.05599 0.00007 0.00097 0.00032 0.00165 2.05764 A14 2.05594 0.00007 0.00097 0.00034 0.00168 2.05762 A15 2.06440 0.00061 0.00033 0.00259 0.00295 2.06735 A16 2.08144 -0.00023 -0.00010 0.00029 0.00017 2.08161 A17 1.78520 -0.00011 -0.00017 -0.00282 -0.00303 1.78218 A18 2.22492 0.00006 -0.00008 -0.00119 -0.00131 2.22361 A19 1.59520 -0.00026 -0.00034 -0.00329 -0.00362 1.59158 A20 1.98936 -0.00029 -0.00013 -0.00180 -0.00194 1.98742 A21 1.54911 -0.00086 -0.00061 -0.00733 -0.00793 1.54118 A22 1.49490 -0.00008 0.00002 -0.00339 -0.00337 1.49153 A23 1.40994 0.00050 0.00046 0.00616 0.00663 1.41656 A24 2.12416 0.00038 0.00027 0.00530 0.00557 2.12974 A25 0.76101 0.00006 -0.00001 -0.00018 -0.00021 0.76080 A26 1.78522 -0.00011 -0.00017 -0.00283 -0.00304 1.78219 A27 0.76101 0.00006 -0.00001 -0.00018 -0.00021 0.76080 A28 2.22495 0.00006 -0.00008 -0.00120 -0.00132 2.22362 A29 1.54911 -0.00085 -0.00060 -0.00733 -0.00793 1.54118 A30 1.40993 0.00050 0.00046 0.00616 0.00662 1.41655 A31 1.59523 -0.00026 -0.00034 -0.00330 -0.00363 1.59160 A32 1.49491 -0.00008 0.00002 -0.00339 -0.00337 1.49153 A33 2.12416 0.00038 0.00027 0.00530 0.00557 2.12973 A34 2.06442 0.00061 0.00033 0.00258 0.00293 2.06735 A35 2.08142 -0.00023 -0.00010 0.00030 0.00018 2.08160 A36 1.98935 -0.00029 -0.00013 -0.00180 -0.00193 1.98741 A37 2.11809 -0.00008 -0.00028 -0.00210 -0.00227 2.11582 A38 2.05595 0.00007 0.00097 0.00034 0.00167 2.05762 A39 2.05601 0.00007 0.00097 0.00031 0.00164 2.05765 A40 1.78522 -0.00012 -0.00017 -0.00283 -0.00304 1.78218 A41 0.76101 0.00006 -0.00001 -0.00018 -0.00021 0.76080 A42 2.22493 0.00005 -0.00008 -0.00120 -0.00132 2.22361 A43 1.54912 -0.00086 -0.00060 -0.00735 -0.00794 1.54118 A44 1.40972 0.00050 0.00046 0.00617 0.00664 1.41636 A45 1.59527 -0.00026 -0.00034 -0.00330 -0.00363 1.59164 A46 1.49481 -0.00008 0.00002 -0.00339 -0.00338 1.49144 A47 2.12398 0.00038 0.00027 0.00531 0.00558 2.12956 A48 2.06444 0.00061 0.00033 0.00259 0.00294 2.06738 A49 2.08148 -0.00023 -0.00010 0.00030 0.00018 2.08166 A50 1.98939 -0.00029 -0.00013 -0.00181 -0.00194 1.98745 D1 3.10010 -0.00002 0.00015 -0.00069 -0.00055 3.09955 D2 0.31056 -0.00024 -0.00814 0.00386 -0.00427 0.30630 D3 -0.63220 0.00005 0.00029 0.00068 0.00096 -0.63124 D4 2.86145 -0.00016 -0.00801 0.00523 -0.00276 2.85869 D5 1.17259 0.00027 0.00047 0.00677 0.00724 1.17982 D6 -1.61695 0.00005 -0.00782 0.01132 0.00352 -1.61343 D7 1.13785 0.00061 0.00081 0.00904 0.00982 1.14767 D8 -1.65168 0.00039 -0.00748 0.01360 0.00610 -1.64558 D9 1.60244 0.00022 0.00033 0.00497 0.00530 1.60774 D10 -1.18709 0.00000 -0.00797 0.00953 0.00158 -1.18551 D11 -0.93658 -0.00019 -0.00045 -0.00479 -0.00512 -0.94170 D12 -3.10023 0.00002 -0.00016 0.00068 0.00054 -3.09969 D13 0.63228 -0.00005 -0.00029 -0.00067 -0.00096 0.63132 D14 -1.17268 -0.00027 -0.00047 -0.00676 -0.00723 -1.17991 D15 -1.13803 -0.00061 -0.00082 -0.00902 -0.00980 -1.14782 D16 -1.60249 -0.00022 -0.00033 -0.00497 -0.00530 -1.60779 D17 -0.31069 0.00023 0.00814 -0.00387 0.00426 -0.30643 D18 -2.86136 0.00017 0.00801 -0.00523 0.00276 -2.85860 D19 1.61686 -0.00005 0.00782 -0.01132 -0.00351 1.61335 D20 1.65152 -0.00039 0.00748 -0.01357 -0.00608 1.64544 D21 1.18705 -0.00001 0.00797 -0.00952 -0.00158 1.18547 D22 0.93673 0.00019 0.00046 0.00476 0.00510 0.94183 D23 -1.17269 -0.00027 -0.00047 -0.00675 -0.00722 -1.17990 D24 1.61689 -0.00005 0.00782 -0.01133 -0.00352 1.61337 D25 -1.13801 -0.00061 -0.00082 -0.00902 -0.00980 -1.14781 D26 1.65157 -0.00040 0.00748 -0.01359 -0.00610 1.64547 D27 -1.60250 -0.00022 -0.00033 -0.00496 -0.00529 -1.60778 D28 1.18708 -0.00001 0.00797 -0.00953 -0.00159 1.18549 D29 -3.10026 0.00002 -0.00015 0.00070 0.00056 -3.09969 D30 -0.31068 0.00023 0.00814 -0.00387 0.00426 -0.30642 D31 0.63228 -0.00005 -0.00029 -0.00066 -0.00095 0.63133 D32 -2.86133 0.00017 0.00800 -0.00524 0.00274 -2.85858 D33 1.17258 0.00027 0.00047 0.00676 0.00723 1.17981 D34 1.13784 0.00061 0.00081 0.00904 0.00982 1.14765 D35 1.60243 0.00022 0.00033 0.00497 0.00530 1.60773 D36 3.10011 -0.00002 0.00016 -0.00070 -0.00056 3.09955 D37 -0.63219 0.00005 0.00029 0.00067 0.00095 -0.63123 D38 -1.61699 0.00005 -0.00782 0.01134 0.00353 -1.61346 D39 -1.65173 0.00040 -0.00748 0.01361 0.00611 -1.64562 D40 -1.18714 0.00000 -0.00797 0.00954 0.00160 -1.18554 D41 0.31054 -0.00024 -0.00814 0.00387 -0.00426 0.30628 D42 2.86143 -0.00016 -0.00801 0.00524 -0.00275 2.85868 Item Value Threshold Converged? Maximum Force 0.002956 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.010976 0.001800 NO RMS Displacement 0.003800 0.001200 NO Predicted change in Energy=-1.277786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968414 1.210311 -0.288929 2 6 0 1.423602 -0.000439 0.218190 3 1 0 1.321551 2.120948 0.163358 4 1 0 0.767220 1.296785 -1.339853 5 6 0 0.967570 -1.210904 -0.289009 6 1 0 1.320202 -2.121792 0.163169 7 1 0 0.766408 -1.297159 -1.339962 8 6 0 -0.968330 -1.210293 0.288962 9 6 0 -1.423608 0.000466 -0.218211 10 1 0 -1.321541 -2.120955 -0.163218 11 1 0 -0.767215 -1.296685 1.339914 12 6 0 -0.967649 1.210917 0.288927 13 1 0 -1.320215 2.121790 -0.163329 14 1 0 -0.766385 1.297240 1.339851 15 1 0 -1.867848 0.000575 -1.198515 16 1 0 1.867814 -0.000629 1.198506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389346 0.000000 3 H 1.076350 2.124548 0.000000 4 H 1.073499 2.130992 1.801713 0.000000 5 C 2.421216 1.389403 3.381003 2.726338 0.000000 6 H 3.380985 2.124584 4.242741 3.775121 1.076351 7 H 2.726332 2.131015 3.775131 2.593944 1.073503 8 C 3.153452 2.681435 4.044317 3.456966 2.020337 9 C 2.681510 2.880460 3.489690 2.781772 2.681448 10 H 4.044383 3.489681 5.008626 4.174727 2.466586 11 H 3.456959 2.781761 4.174619 4.032584 2.381224 12 C 2.020460 2.681505 2.466650 2.381191 3.153459 13 H 2.466656 3.489691 2.661889 2.534212 4.044330 14 H 2.381178 2.781751 2.534188 3.087517 3.456960 15 H 3.214839 3.583391 4.064843 2.940020 3.214728 16 H 2.118434 1.076264 2.423020 3.055791 2.118468 6 7 8 9 10 6 H 0.000000 7 H 1.801697 0.000000 8 C 2.466583 2.381230 0.000000 9 C 3.489688 2.781784 1.389403 0.000000 10 H 2.661829 2.534344 1.076351 2.124587 0.000000 11 H 2.534332 3.087675 1.073504 2.131011 1.801695 12 C 4.044382 3.456975 2.421210 1.389345 3.380983 13 H 5.008632 4.174646 3.381001 2.124551 4.242746 14 H 4.174711 4.032587 2.726330 2.130991 3.775113 15 H 4.064762 2.939970 2.118472 1.076264 2.423053 16 H 2.423042 3.055799 3.214696 3.583371 4.064734 11 12 13 14 15 11 H 0.000000 12 C 2.726319 0.000000 13 H 3.775119 1.076349 0.000000 14 H 2.593925 1.073499 1.801710 0.000000 15 H 3.055798 2.118435 2.423028 3.055791 0.000000 16 H 2.939921 3.214814 4.064823 2.939974 4.438568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977458 1.210634 0.255089 2 6 0 -1.415152 0.000045 -0.267579 3 1 0 -1.314338 2.121397 -0.209187 4 1 0 -0.812905 1.297029 1.312376 5 6 0 -0.977454 -1.210582 0.255149 6 1 0 -1.314462 -2.121344 -0.209038 7 1 0 -0.812993 -1.296915 1.312460 8 6 0 0.977375 -1.210636 -0.255147 9 6 0 1.415158 -0.000039 0.267579 10 1 0 1.314332 -2.121424 0.209025 11 1 0 0.812902 -1.296949 -1.312459 12 6 0 0.977531 1.210574 -0.255086 13 1 0 1.314469 2.121322 0.209177 14 1 0 0.812967 1.296976 -1.312372 15 1 0 1.825036 -0.000091 1.262739 16 1 0 -1.825003 0.000017 -1.262751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5766708 4.0287626 2.4585715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5310706722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619164334 A.U. after 9 cycles Convg = 0.2865D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004093 -0.000492798 -0.000814700 2 6 -0.000034152 -0.000001374 0.000815742 3 1 -0.000800888 0.000259521 -0.000345660 4 1 0.000590696 -0.000320411 -0.000587509 5 6 -0.000047358 0.000493207 -0.000799629 6 1 -0.000799781 -0.000258087 -0.000344559 7 1 0.000589867 0.000320068 -0.000586717 8 6 0.000046733 0.000492176 0.000801099 9 6 0.000034344 -0.000001711 -0.000815769 10 1 0.000799430 -0.000258613 0.000343919 11 1 -0.000589506 0.000320151 0.000586374 12 6 0.000004522 -0.000491533 0.000815704 13 1 0.000800920 0.000258774 0.000344972 14 1 -0.000591458 -0.000320314 0.000587391 15 1 0.000323225 0.000000293 0.000004710 16 1 -0.000322501 0.000000650 -0.000005370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815769 RMS 0.000491894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000575172 RMS 0.000256983 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 3 4 DE= -1.78D-04 DEPred=-1.28D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 5.44D-02 DXNew= 1.4270D+00 1.6327D-01 Trust test= 1.39D+00 RLast= 5.44D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00959 0.02269 0.02745 0.03224 0.03751 Eigenvalues --- 0.04165 0.05210 0.05377 0.05699 0.06314 Eigenvalues --- 0.06398 0.06430 0.06635 0.10366 0.11200 Eigenvalues --- 0.11220 0.11259 0.14068 0.14103 0.14542 Eigenvalues --- 0.14619 0.14921 0.15126 0.15326 0.15692 Eigenvalues --- 0.18118 0.28731 0.28744 0.29150 0.29154 Eigenvalues --- 0.31067 0.31945 0.32452 0.33462 0.37230 Eigenvalues --- 0.37827 0.41452 0.44654 0.47446 0.66452 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.44193008D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65872 -0.65872 Iteration 1 RMS(Cart)= 0.00625110 RMS(Int)= 0.00003991 Iteration 2 RMS(Cart)= 0.00002514 RMS(Int)= 0.00002868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002868 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62548 -0.00039 0.00394 -0.00230 0.00163 2.62712 R2 2.03401 0.00001 0.00017 -0.00054 -0.00036 2.03365 R3 2.02862 0.00018 0.00096 0.00052 0.00151 2.03013 R4 3.81812 0.00003 -0.00001 0.00000 -0.00001 3.81811 R5 4.66130 -0.00037 -0.00615 -0.00815 -0.01429 4.64701 R6 4.49977 0.00040 0.00814 0.00878 0.01691 4.51669 R7 2.62559 -0.00039 0.00393 -0.00230 0.00163 2.62722 R8 2.03385 -0.00014 0.00156 -0.00075 0.00081 2.03466 R9 4.66129 -0.00037 -0.00615 -0.00815 -0.01429 4.64700 R10 4.49980 0.00040 0.00814 0.00877 0.01691 4.51671 R11 2.03401 0.00001 0.00017 -0.00054 -0.00036 2.03365 R12 2.02863 0.00018 0.00097 0.00052 0.00152 2.03014 R13 3.81788 0.00001 -0.00001 0.00000 -0.00001 3.81788 R14 4.66117 -0.00038 -0.00614 -0.00814 -0.01427 4.64690 R15 4.49986 0.00039 0.00813 0.00875 0.01688 4.51674 R16 4.66117 -0.00038 -0.00615 -0.00814 -0.01427 4.64689 R17 4.49987 0.00039 0.00814 0.00875 0.01688 4.51675 R18 2.62559 -0.00039 0.00393 -0.00230 0.00163 2.62722 R19 2.03401 0.00001 0.00017 -0.00054 -0.00036 2.03365 R20 2.02863 0.00018 0.00096 0.00052 0.00151 2.03014 R21 2.62548 -0.00039 0.00394 -0.00230 0.00164 2.62712 R22 2.03384 -0.00014 0.00156 -0.00075 0.00081 2.03465 R23 2.03401 0.00001 0.00017 -0.00054 -0.00035 2.03365 R24 2.02862 0.00018 0.00096 0.00052 0.00151 2.03013 A1 2.06737 0.00029 0.00194 0.00174 0.00367 2.07104 A2 2.08166 -0.00033 0.00012 -0.00191 -0.00176 2.07990 A3 1.78218 0.00004 -0.00200 -0.00094 -0.00299 1.77919 A4 2.22360 0.00012 -0.00087 0.00044 -0.00052 2.22308 A5 1.59163 -0.00023 -0.00239 -0.00377 -0.00617 1.58547 A6 1.98745 0.00005 -0.00129 0.00061 -0.00067 1.98678 A7 1.54117 -0.00058 -0.00523 -0.00764 -0.01287 1.52830 A8 1.49142 0.00011 -0.00222 -0.00088 -0.00307 1.48835 A9 1.41637 0.00044 0.00437 0.00683 0.01123 1.42760 A10 2.12958 0.00024 0.00367 0.00462 0.00826 2.13784 A11 0.76080 0.00006 -0.00014 0.00026 0.00010 0.76090 A12 2.11582 -0.00038 -0.00150 -0.00620 -0.00771 2.10811 A13 2.05764 0.00019 0.00109 0.00217 0.00326 2.06090 A14 2.05762 0.00019 0.00110 0.00218 0.00328 2.06090 A15 2.06735 0.00029 0.00194 0.00174 0.00366 2.07101 A16 2.08161 -0.00033 0.00011 -0.00191 -0.00177 2.07984 A17 1.78218 0.00004 -0.00199 -0.00093 -0.00297 1.77920 A18 2.22361 0.00013 -0.00087 0.00044 -0.00051 2.22310 A19 1.59158 -0.00023 -0.00238 -0.00376 -0.00614 1.58544 A20 1.98742 0.00005 -0.00128 0.00061 -0.00066 1.98676 A21 1.54118 -0.00057 -0.00522 -0.00762 -0.01285 1.52833 A22 1.49153 0.00011 -0.00222 -0.00089 -0.00308 1.48845 A23 1.41656 0.00044 0.00436 0.00681 0.01121 1.42777 A24 2.12974 0.00024 0.00367 0.00461 0.00825 2.13799 A25 0.76080 0.00006 -0.00014 0.00026 0.00010 0.76090 A26 1.78219 0.00004 -0.00200 -0.00094 -0.00298 1.77920 A27 0.76080 0.00006 -0.00014 0.00026 0.00010 0.76090 A28 2.22362 0.00013 -0.00087 0.00044 -0.00052 2.22310 A29 1.54118 -0.00057 -0.00522 -0.00762 -0.01284 1.52834 A30 1.41655 0.00044 0.00436 0.00681 0.01121 1.42776 A31 1.59160 -0.00023 -0.00239 -0.00376 -0.00615 1.58544 A32 1.49153 0.00011 -0.00222 -0.00089 -0.00308 1.48845 A33 2.12973 0.00024 0.00367 0.00461 0.00825 2.13798 A34 2.06735 0.00029 0.00193 0.00174 0.00365 2.07100 A35 2.08160 -0.00033 0.00012 -0.00191 -0.00176 2.07984 A36 1.98741 0.00005 -0.00127 0.00061 -0.00065 1.98676 A37 2.11582 -0.00038 -0.00150 -0.00620 -0.00770 2.10812 A38 2.05762 0.00019 0.00110 0.00217 0.00327 2.06090 A39 2.05765 0.00019 0.00108 0.00217 0.00324 2.06089 A40 1.78218 0.00004 -0.00200 -0.00094 -0.00299 1.77919 A41 0.76080 0.00006 -0.00014 0.00026 0.00010 0.76090 A42 2.22361 0.00012 -0.00087 0.00044 -0.00052 2.22308 A43 1.54118 -0.00058 -0.00523 -0.00764 -0.01287 1.52831 A44 1.41636 0.00044 0.00437 0.00684 0.01124 1.42759 A45 1.59164 -0.00023 -0.00239 -0.00378 -0.00617 1.58547 A46 1.49144 0.00011 -0.00223 -0.00089 -0.00308 1.48836 A47 2.12956 0.00024 0.00368 0.00463 0.00827 2.13783 A48 2.06738 0.00029 0.00194 0.00174 0.00366 2.07104 A49 2.08166 -0.00033 0.00012 -0.00191 -0.00176 2.07990 A50 1.98745 0.00005 -0.00128 0.00061 -0.00066 1.98679 D1 3.09955 -0.00004 -0.00036 -0.00081 -0.00122 3.09833 D2 0.30630 -0.00008 -0.00281 0.00467 0.00183 0.30813 D3 -0.63124 0.00000 0.00063 0.00020 0.00083 -0.63041 D4 2.85869 -0.00004 -0.00182 0.00569 0.00388 2.86258 D5 1.17982 0.00010 0.00477 0.00488 0.00962 1.18944 D6 -1.61343 0.00007 0.00232 0.01037 0.01268 -1.60076 D7 1.14767 0.00043 0.00647 0.00876 0.01524 1.16292 D8 -1.64558 0.00040 0.00402 0.01425 0.01830 -1.62728 D9 1.60774 -0.00004 0.00349 0.00228 0.00574 1.61348 D10 -1.18551 -0.00007 0.00104 0.00776 0.00879 -1.17672 D11 -0.94170 -0.00039 -0.00337 -0.00766 -0.01101 -0.95271 D12 -3.09969 0.00004 0.00036 0.00081 0.00121 -3.09847 D13 0.63132 0.00001 -0.00063 -0.00020 -0.00082 0.63050 D14 -1.17991 -0.00010 -0.00476 -0.00487 -0.00960 -1.18951 D15 -1.14782 -0.00043 -0.00645 -0.00874 -0.01521 -1.16303 D16 -1.60779 0.00003 -0.00349 -0.00227 -0.00573 -1.61352 D17 -0.30643 0.00007 0.00280 -0.00468 -0.00185 -0.30827 D18 -2.85860 0.00004 0.00182 -0.00569 -0.00388 -2.86249 D19 1.61335 -0.00007 -0.00231 -0.01036 -0.01266 1.60068 D20 1.64544 -0.00040 -0.00400 -0.01422 -0.01826 1.62717 D21 1.18547 0.00006 -0.00104 -0.00776 -0.00879 1.17668 D22 0.94183 0.00039 0.00336 0.00763 0.01097 0.95279 D23 -1.17990 -0.00010 -0.00475 -0.00487 -0.00960 -1.18950 D24 1.61337 -0.00007 -0.00232 -0.01036 -0.01268 1.60069 D25 -1.14781 -0.00043 -0.00645 -0.00874 -0.01521 -1.16301 D26 1.64547 -0.00040 -0.00402 -0.01423 -0.01829 1.62718 D27 -1.60778 0.00003 -0.00348 -0.00227 -0.00572 -1.61351 D28 1.18549 0.00006 -0.00105 -0.00777 -0.00880 1.17669 D29 -3.09969 0.00004 0.00037 0.00081 0.00123 -3.09846 D30 -0.30642 0.00007 0.00280 -0.00468 -0.00185 -0.30827 D31 0.63133 0.00001 -0.00063 -0.00020 -0.00082 0.63051 D32 -2.85858 0.00004 0.00181 -0.00570 -0.00390 -2.86248 D33 1.17981 0.00010 0.00476 0.00488 0.00962 1.18943 D34 1.14765 0.00043 0.00647 0.00876 0.01525 1.16290 D35 1.60773 -0.00004 0.00349 0.00228 0.00574 1.61347 D36 3.09955 -0.00004 -0.00037 -0.00081 -0.00123 3.09832 D37 -0.63123 0.00000 0.00063 0.00020 0.00082 -0.63042 D38 -1.61346 0.00007 0.00232 0.01038 0.01269 -1.60077 D39 -1.64562 0.00040 0.00403 0.01426 0.01832 -1.62729 D40 -1.18554 -0.00007 0.00105 0.00777 0.00881 -1.17673 D41 0.30628 -0.00008 -0.00281 0.00468 0.00185 0.30813 D42 2.85868 -0.00004 -0.00181 0.00569 0.00390 2.86257 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.017321 0.001800 NO RMS Displacement 0.006255 0.001200 NO Predicted change in Energy=-9.482357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967152 1.208420 -0.293118 2 6 0 1.422976 -0.000439 0.220272 3 1 0 1.312386 2.123162 0.156528 4 1 0 0.771062 1.289382 -1.346262 5 6 0 0.966312 -1.209018 -0.293175 6 1 0 1.311047 -2.123994 0.156379 7 1 0 0.770265 -1.289772 -1.346349 8 6 0 -0.967076 -1.208415 0.293136 9 6 0 -1.422980 0.000464 -0.220282 10 1 0 -1.312394 -2.123162 -0.156441 11 1 0 -0.771071 -1.289320 1.346304 12 6 0 -0.966388 1.209029 0.293119 13 1 0 -1.311049 2.123995 -0.156515 14 1 0 -0.770236 1.289854 1.346261 15 1 0 -1.859997 0.000594 -1.204297 16 1 0 1.859984 -0.000605 1.204291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390210 0.000000 3 H 1.076160 2.127433 0.000000 4 H 1.074299 2.131351 1.801832 0.000000 5 C 2.417438 1.390264 3.380151 2.718293 0.000000 6 H 3.380132 2.127462 4.247156 3.768374 1.076161 7 H 2.718275 2.131364 3.768375 2.579153 1.074305 8 C 3.150559 2.678967 4.039061 3.456550 2.020334 9 C 2.679028 2.879853 3.482824 2.782617 2.678970 10 H 4.039115 3.482831 5.001869 4.171561 2.459036 11 H 3.456563 2.782625 4.171498 4.034574 2.390155 12 C 2.020458 2.679025 2.459086 2.390138 3.150559 13 H 2.459093 3.482826 2.642047 2.539146 4.039063 14 H 2.390128 2.782604 2.539131 3.102464 3.456546 15 H 3.206534 3.578730 4.052302 2.933189 3.206451 16 H 2.121585 1.076694 2.430649 3.058617 2.121631 6 7 8 9 10 6 H 0.000000 7 H 1.801822 0.000000 8 C 2.459031 2.390163 0.000000 9 C 3.482830 2.782635 1.390265 0.000000 10 H 2.642026 2.539269 1.076163 2.127462 0.000000 11 H 2.539256 3.102595 1.074303 2.131366 1.801823 12 C 4.039115 3.456562 2.417445 1.390211 3.380137 13 H 5.001870 4.171496 3.380157 2.127435 4.247158 14 H 4.171561 4.034570 2.718302 2.131351 3.768385 15 H 4.052263 2.933172 2.121630 1.076693 2.430681 16 H 2.430686 3.058628 3.206443 3.578724 4.052262 11 12 13 14 15 11 H 0.000000 12 C 2.718289 0.000000 13 H 3.768390 1.076162 0.000000 14 H 2.579174 1.074298 1.801834 0.000000 15 H 3.058627 2.121581 2.430643 3.058613 0.000000 16 H 2.933156 3.206528 4.052304 2.933171 4.431653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977131 1.208715 0.256472 2 6 0 -1.413662 0.000005 -0.273758 3 1 0 -1.304884 2.123570 -0.205848 4 1 0 -0.820850 1.289606 1.316260 5 6 0 -0.977058 -1.208723 0.256512 6 1 0 -1.304893 -2.123586 -0.205735 7 1 0 -0.820871 -1.289547 1.316325 8 6 0 0.977055 -1.208727 -0.256510 9 6 0 1.413666 0.000004 0.273752 10 1 0 1.304894 -2.123587 0.205745 11 1 0 0.820860 -1.289561 -1.316319 12 6 0 0.977131 1.208718 -0.256470 13 1 0 1.304889 2.123571 0.205854 14 1 0 0.820839 1.289613 -1.316255 15 1 0 1.813283 -0.000013 1.273538 16 1 0 -1.813271 -0.000014 -1.273550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5788111 4.0308452 2.4649232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5700042841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619285600 A.U. after 9 cycles Convg = 0.4332D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273957 -0.000695107 0.000388574 2 6 -0.000363683 0.000002357 -0.000386945 3 1 -0.000226233 0.000184193 -0.000298463 4 1 0.000156315 -0.000378395 0.000083804 5 6 0.000233994 0.000695569 0.000399793 6 1 -0.000225971 -0.000184509 -0.000297552 7 1 0.000155886 0.000376877 0.000086030 8 6 -0.000234438 0.000695846 -0.000402191 9 6 0.000364979 0.000002916 0.000387114 10 1 0.000226435 -0.000183583 0.000298436 11 1 -0.000155879 0.000377023 -0.000084548 12 6 -0.000274882 -0.000696044 -0.000389286 13 1 0.000226848 0.000183080 0.000299061 14 1 -0.000156894 -0.000377911 -0.000082973 15 1 0.000475293 -0.000001530 0.000458538 16 1 -0.000475728 -0.000000782 -0.000459392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696044 RMS 0.000343126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001068800 RMS 0.000254899 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 3 4 5 DE= -1.21D-04 DEPred=-9.48D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 8.90D-02 DXNew= 1.4270D+00 2.6692D-01 Trust test= 1.28D+00 RLast= 8.90D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00856 0.02270 0.02301 0.03249 0.03773 Eigenvalues --- 0.04298 0.05224 0.05353 0.05684 0.06327 Eigenvalues --- 0.06385 0.06419 0.06649 0.10255 0.10620 Eigenvalues --- 0.11219 0.11254 0.14028 0.14080 0.14496 Eigenvalues --- 0.14596 0.14906 0.15122 0.15306 0.15675 Eigenvalues --- 0.18107 0.28681 0.28694 0.29185 0.29219 Eigenvalues --- 0.31035 0.32004 0.32517 0.33559 0.37230 Eigenvalues --- 0.38024 0.41450 0.44623 0.47446 0.75439 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.39471491D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61222 -0.91830 0.30608 Iteration 1 RMS(Cart)= 0.00429840 RMS(Int)= 0.00001841 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00001396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001396 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62712 -0.00107 -0.00083 -0.00018 -0.00101 2.62610 R2 2.03365 0.00001 -0.00030 0.00018 -0.00011 2.03354 R3 2.03013 -0.00010 0.00048 -0.00035 0.00014 2.03027 R4 3.81811 0.00000 0.00000 0.00000 0.00000 3.81811 R5 4.64701 -0.00010 -0.00589 -0.00027 -0.00616 4.64085 R6 4.51669 0.00000 0.00657 -0.00114 0.00543 4.52212 R7 2.62722 -0.00107 -0.00083 -0.00018 -0.00101 2.62620 R8 2.03466 -0.00061 -0.00023 -0.00116 -0.00139 2.03327 R9 4.64700 -0.00009 -0.00589 -0.00027 -0.00616 4.64084 R10 4.51671 0.00000 0.00657 -0.00115 0.00542 4.52213 R11 2.03365 0.00001 -0.00030 0.00018 -0.00011 2.03354 R12 2.03014 -0.00010 0.00048 -0.00036 0.00013 2.03027 R13 3.81788 -0.00001 0.00000 0.00000 0.00000 3.81788 R14 4.64690 -0.00010 -0.00588 -0.00027 -0.00615 4.64076 R15 4.51674 -0.00001 0.00655 -0.00115 0.00541 4.52215 R16 4.64689 -0.00010 -0.00588 -0.00027 -0.00614 4.64075 R17 4.51675 -0.00001 0.00655 -0.00115 0.00540 4.52216 R18 2.62722 -0.00107 -0.00083 -0.00019 -0.00102 2.62620 R19 2.03365 0.00001 -0.00030 0.00018 -0.00011 2.03354 R20 2.03014 -0.00010 0.00048 -0.00035 0.00013 2.03027 R21 2.62712 -0.00107 -0.00083 -0.00019 -0.00102 2.62610 R22 2.03465 -0.00061 -0.00023 -0.00116 -0.00139 2.03327 R23 2.03365 0.00001 -0.00030 0.00018 -0.00011 2.03354 R24 2.03013 -0.00010 0.00048 -0.00035 0.00014 2.03027 A1 2.07104 0.00028 0.00134 0.00329 0.00463 2.07567 A2 2.07990 -0.00036 -0.00113 -0.00241 -0.00353 2.07637 A3 1.77919 0.00002 -0.00090 -0.00052 -0.00143 1.77776 A4 2.22308 0.00004 0.00009 -0.00036 -0.00031 2.22277 A5 1.58547 -0.00013 -0.00266 -0.00141 -0.00406 1.58140 A6 1.98678 0.00008 0.00019 -0.00024 -0.00005 1.98673 A7 1.52830 -0.00029 -0.00545 -0.00245 -0.00790 1.52040 A8 1.48835 0.00021 -0.00085 0.00176 0.00092 1.48927 A9 1.42760 0.00027 0.00485 0.00140 0.00627 1.43387 A10 2.13784 0.00007 0.00335 -0.00008 0.00323 2.14107 A11 0.76090 0.00001 0.00012 0.00002 0.00014 0.76104 A12 2.10811 -0.00005 -0.00402 0.00095 -0.00308 2.10503 A13 2.06090 0.00002 0.00149 -0.00059 0.00088 2.06178 A14 2.06090 0.00002 0.00149 -0.00061 0.00088 2.06177 A15 2.07101 0.00028 0.00134 0.00329 0.00463 2.07564 A16 2.07984 -0.00036 -0.00114 -0.00240 -0.00352 2.07631 A17 1.77920 0.00002 -0.00089 -0.00052 -0.00142 1.77778 A18 2.22310 0.00005 0.00009 -0.00036 -0.00031 2.22279 A19 1.58544 -0.00013 -0.00265 -0.00140 -0.00404 1.58140 A20 1.98676 0.00008 0.00019 -0.00024 -0.00005 1.98671 A21 1.52833 -0.00029 -0.00544 -0.00245 -0.00788 1.52045 A22 1.48845 0.00021 -0.00085 0.00175 0.00091 1.48936 A23 1.42777 0.00027 0.00483 0.00139 0.00625 1.43402 A24 2.13799 0.00007 0.00334 -0.00009 0.00321 2.14120 A25 0.76090 0.00001 0.00012 0.00002 0.00014 0.76104 A26 1.77920 0.00002 -0.00090 -0.00052 -0.00143 1.77778 A27 0.76090 0.00001 0.00012 0.00002 0.00014 0.76104 A28 2.22310 0.00005 0.00008 -0.00036 -0.00031 2.22279 A29 1.52834 -0.00029 -0.00544 -0.00245 -0.00788 1.52046 A30 1.42776 0.00027 0.00484 0.00139 0.00625 1.43401 A31 1.58544 -0.00013 -0.00266 -0.00140 -0.00405 1.58140 A32 1.48845 0.00021 -0.00085 0.00175 0.00091 1.48937 A33 2.13798 0.00007 0.00334 -0.00009 0.00322 2.14119 A34 2.07100 0.00028 0.00134 0.00329 0.00463 2.07563 A35 2.07984 -0.00036 -0.00113 -0.00240 -0.00352 2.07632 A36 1.98676 0.00008 0.00019 -0.00025 -0.00005 1.98671 A37 2.10812 -0.00005 -0.00402 0.00094 -0.00308 2.10504 A38 2.06090 0.00002 0.00149 -0.00061 0.00088 2.06177 A39 2.06089 0.00002 0.00148 -0.00059 0.00089 2.06178 A40 1.77919 0.00002 -0.00090 -0.00052 -0.00143 1.77776 A41 0.76090 0.00001 0.00012 0.00002 0.00014 0.76104 A42 2.22308 0.00004 0.00008 -0.00036 -0.00031 2.22277 A43 1.52831 -0.00029 -0.00545 -0.00246 -0.00790 1.52041 A44 1.42759 0.00027 0.00485 0.00140 0.00627 1.43387 A45 1.58547 -0.00013 -0.00266 -0.00141 -0.00406 1.58141 A46 1.48836 0.00021 -0.00085 0.00176 0.00092 1.48927 A47 2.13783 0.00007 0.00335 -0.00008 0.00323 2.14106 A48 2.07104 0.00028 0.00134 0.00329 0.00463 2.07567 A49 2.07990 -0.00036 -0.00113 -0.00240 -0.00353 2.07638 A50 1.98679 0.00008 0.00019 -0.00024 -0.00005 1.98674 D1 3.09833 0.00004 -0.00058 0.00134 0.00074 3.09906 D2 0.30813 0.00006 0.00243 0.00228 0.00469 0.31282 D3 -0.63041 0.00006 0.00021 0.00245 0.00266 -0.62776 D4 2.86258 0.00008 0.00322 0.00339 0.00661 2.86919 D5 1.18944 -0.00002 0.00367 0.00058 0.00425 1.19370 D6 -1.60076 0.00000 0.00668 0.00152 0.00821 -1.59255 D7 1.16292 0.00016 0.00633 0.00204 0.00837 1.17129 D8 -1.62728 0.00018 0.00934 0.00298 0.01233 -1.61495 D9 1.61348 -0.00012 0.00189 0.00021 0.00208 1.61557 D10 -1.17672 -0.00010 0.00490 0.00115 0.00604 -1.17068 D11 -0.95271 -0.00004 -0.00517 0.00061 -0.00457 -0.95728 D12 -3.09847 -0.00004 0.00058 -0.00133 -0.00073 -3.09921 D13 0.63050 -0.00006 -0.00021 -0.00244 -0.00265 0.62785 D14 -1.18951 0.00002 -0.00367 -0.00058 -0.00424 -1.19375 D15 -1.16303 -0.00016 -0.00631 -0.00203 -0.00835 -1.17137 D16 -1.61352 0.00012 -0.00189 -0.00021 -0.00208 -1.61560 D17 -0.30827 -0.00006 -0.00243 -0.00227 -0.00469 -0.31296 D18 -2.86249 -0.00008 -0.00322 -0.00338 -0.00661 -2.86909 D19 1.60068 -0.00001 -0.00668 -0.00152 -0.00820 1.59249 D20 1.62717 -0.00018 -0.00932 -0.00296 -0.01230 1.61487 D21 1.17668 0.00010 -0.00490 -0.00114 -0.00603 1.17064 D22 0.95279 0.00004 0.00515 -0.00062 0.00454 0.95733 D23 -1.18950 0.00002 -0.00367 -0.00059 -0.00425 -1.19375 D24 1.60069 -0.00001 -0.00668 -0.00152 -0.00820 1.59249 D25 -1.16301 -0.00016 -0.00631 -0.00203 -0.00835 -1.17137 D26 1.62718 -0.00018 -0.00933 -0.00296 -0.01231 1.61487 D27 -1.61351 0.00012 -0.00188 -0.00022 -0.00209 -1.61559 D28 1.17669 0.00010 -0.00490 -0.00115 -0.00604 1.17065 D29 -3.09846 -0.00004 0.00058 -0.00134 -0.00074 -3.09920 D30 -0.30827 -0.00006 -0.00244 -0.00227 -0.00469 -0.31296 D31 0.63051 -0.00006 -0.00021 -0.00245 -0.00266 0.62785 D32 -2.86248 -0.00008 -0.00323 -0.00338 -0.00661 -2.86909 D33 1.18943 -0.00002 0.00367 0.00059 0.00426 1.19369 D34 1.16290 0.00016 0.00633 0.00205 0.00838 1.17128 D35 1.61347 -0.00012 0.00189 0.00022 0.00209 1.61556 D36 3.09832 0.00004 -0.00058 0.00134 0.00074 3.09906 D37 -0.63042 0.00006 0.00021 0.00245 0.00266 -0.62776 D38 -1.60077 0.00000 0.00669 0.00152 0.00822 -1.59255 D39 -1.62729 0.00018 0.00935 0.00298 0.01234 -1.61495 D40 -1.17673 -0.00010 0.00491 0.00115 0.00605 -1.17068 D41 0.30813 0.00006 0.00243 0.00228 0.00470 0.31282 D42 2.86257 0.00008 0.00323 0.00339 0.00661 2.86919 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.013759 0.001800 NO RMS Displacement 0.004299 0.001200 NO Predicted change in Energy=-2.272660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966702 1.206896 -0.294594 2 6 0 1.422130 -0.000435 0.221285 3 1 0 1.307516 2.125083 0.151250 4 1 0 0.772180 1.282102 -1.348529 5 6 0 0.965867 -1.207494 -0.294637 6 1 0 1.306183 -2.125904 0.151131 7 1 0 0.771396 -1.282510 -1.348599 8 6 0 -0.966632 -1.206890 0.294598 9 6 0 -1.422132 0.000468 -0.221298 10 1 0 -1.307532 -2.125074 -0.151192 11 1 0 -0.772203 -1.282056 1.348556 12 6 0 -0.965939 1.207504 0.294596 13 1 0 -1.306176 2.125911 -0.151237 14 1 0 -0.771365 1.282573 1.348531 15 1 0 -1.852823 0.000597 -1.207295 16 1 0 1.852819 -0.000596 1.207283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389674 0.000000 3 H 1.076104 2.129758 0.000000 4 H 1.074371 2.128767 1.801816 0.000000 5 C 2.414390 1.389727 3.379587 2.710403 0.000000 6 H 3.379567 2.129785 4.250988 3.761468 1.076105 7 H 2.710390 2.128780 3.761471 2.564612 1.074375 8 C 3.148220 2.677142 4.036625 3.452306 2.020334 9 C 2.677194 2.878490 3.479046 2.779971 2.677141 10 H 4.036673 3.479063 4.999378 4.167453 2.455783 11 H 3.452335 2.779998 4.167418 4.029180 2.393017 12 C 2.020457 2.677193 2.455829 2.393007 3.148218 13 H 2.455833 3.479047 2.631137 2.542654 4.036623 14 H 2.393003 2.779966 2.542646 3.107517 3.452304 15 H 3.199672 3.572976 4.043121 2.924524 3.199599 16 H 2.121055 1.075958 2.435379 3.057002 2.121096 6 7 8 9 10 6 H 0.000000 7 H 1.801804 0.000000 8 C 2.455780 2.393022 0.000000 9 C 3.479060 2.780001 1.389728 0.000000 10 H 2.631141 2.542762 1.076105 2.129783 0.000000 11 H 2.542753 3.107627 1.074374 2.128783 1.801805 12 C 4.036672 3.452331 2.414394 1.389674 3.379569 13 H 4.999377 4.167411 3.379589 2.129756 4.250985 14 H 4.167455 4.029177 2.710411 2.128768 3.761476 15 H 4.043098 2.924526 2.121095 1.075958 2.435399 16 H 2.435406 3.057010 3.199600 3.572974 4.043102 11 12 13 14 15 11 H 0.000000 12 C 2.710401 0.000000 13 H 3.761482 1.076104 0.000000 14 H 2.564629 1.074371 1.801817 0.000000 15 H 3.057010 2.121053 2.435373 3.057002 0.000000 16 H 2.924523 3.199671 4.043124 2.924519 4.422891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977127 1.207181 0.256533 2 6 0 -1.412375 -0.000006 -0.276808 3 1 0 -1.299941 2.125476 -0.202295 4 1 0 -0.823999 1.282317 1.317278 5 6 0 -0.977032 -1.207209 0.256558 6 1 0 -1.299914 -2.125511 -0.202212 7 1 0 -0.824002 -1.282294 1.317325 8 6 0 0.977056 -1.207193 -0.256557 9 6 0 1.412376 0.000021 0.276804 10 1 0 1.299959 -2.125485 0.202220 11 1 0 0.824022 -1.282290 -1.317322 12 6 0 0.977102 1.207201 -0.256532 13 1 0 1.299903 2.125500 0.202300 14 1 0 0.823968 1.282339 -1.317276 15 1 0 1.804129 0.000009 1.278909 16 1 0 -1.804126 -0.000026 -1.278914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5847926 4.0344678 2.4698306 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6957714865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619317287 A.U. after 9 cycles Convg = 0.2532D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090675 -0.000340434 0.000249076 2 6 -0.000159306 0.000001559 -0.000155073 3 1 0.000066619 -0.000027995 -0.000158014 4 1 -0.000034397 -0.000121620 0.000115740 5 6 0.000051582 0.000340523 0.000260584 6 1 0.000066478 0.000027813 -0.000157355 7 1 -0.000034932 0.000120421 0.000116347 8 6 -0.000051286 0.000340722 -0.000261562 9 6 0.000159681 0.000001777 0.000154865 10 1 -0.000066118 0.000028017 0.000157760 11 1 0.000034630 0.000120630 -0.000115840 12 6 -0.000091193 -0.000340933 -0.000249246 13 1 -0.000066280 -0.000028011 0.000158336 14 1 0.000034066 -0.000121543 -0.000115591 15 1 0.000059118 -0.000000533 0.000040194 16 1 -0.000059336 -0.000000392 -0.000040221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340933 RMS 0.000150912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000498748 RMS 0.000109420 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 3 4 5 6 DE= -3.17D-05 DEPred=-2.27D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 5.18D-02 DXNew= 1.4270D+00 1.5547D-01 Trust test= 1.39D+00 RLast= 5.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00831 0.02271 0.02299 0.03262 0.03788 Eigenvalues --- 0.04548 0.05231 0.05336 0.05672 0.06336 Eigenvalues --- 0.06378 0.06479 0.06659 0.09311 0.10194 Eigenvalues --- 0.11211 0.11245 0.13959 0.14078 0.14458 Eigenvalues --- 0.14582 0.14903 0.15126 0.15295 0.15779 Eigenvalues --- 0.18101 0.28668 0.28681 0.29204 0.29386 Eigenvalues --- 0.31020 0.32036 0.32554 0.33550 0.37230 Eigenvalues --- 0.38051 0.41447 0.44608 0.47446 0.65542 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.50019181D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21165 -0.16398 -0.18364 0.13597 Iteration 1 RMS(Cart)= 0.00145593 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62610 -0.00050 -0.00095 0.00008 -0.00087 2.62523 R2 2.03354 -0.00009 -0.00007 -0.00017 -0.00025 2.03329 R3 2.03027 -0.00003 -0.00010 0.00002 -0.00008 2.03018 R4 3.81811 0.00002 0.00000 0.00000 0.00000 3.81811 R5 4.64085 0.00003 -0.00072 0.00085 0.00013 4.64098 R6 4.52212 -0.00008 0.00028 -0.00117 -0.00089 4.52123 R7 2.62620 -0.00050 -0.00095 0.00008 -0.00087 2.62533 R8 2.03327 -0.00006 -0.00058 0.00041 -0.00017 2.03309 R9 4.64084 0.00003 -0.00071 0.00085 0.00014 4.64098 R10 4.52213 -0.00008 0.00027 -0.00117 -0.00090 4.52123 R11 2.03354 -0.00008 -0.00007 -0.00017 -0.00025 2.03330 R12 2.03027 -0.00003 -0.00010 0.00002 -0.00008 2.03019 R13 3.81788 0.00001 0.00000 0.00000 0.00000 3.81788 R14 4.64076 0.00003 -0.00071 0.00085 0.00013 4.64089 R15 4.52215 -0.00009 0.00027 -0.00117 -0.00090 4.52125 R16 4.64075 0.00003 -0.00071 0.00085 0.00014 4.64089 R17 4.52216 -0.00009 0.00027 -0.00118 -0.00090 4.52125 R18 2.62620 -0.00050 -0.00095 0.00008 -0.00087 2.62533 R19 2.03354 -0.00008 -0.00008 -0.00017 -0.00025 2.03330 R20 2.03027 -0.00003 -0.00010 0.00002 -0.00008 2.03019 R21 2.62610 -0.00050 -0.00095 0.00007 -0.00087 2.62523 R22 2.03327 -0.00006 -0.00058 0.00041 -0.00017 2.03309 R23 2.03354 -0.00009 -0.00008 -0.00017 -0.00025 2.03329 R24 2.03027 -0.00003 -0.00010 0.00002 -0.00008 2.03018 A1 2.07567 0.00003 0.00075 0.00047 0.00123 2.07690 A2 2.07637 -0.00008 -0.00086 -0.00018 -0.00104 2.07533 A3 1.77776 0.00005 -0.00003 0.00006 0.00003 1.77779 A4 2.22277 0.00002 0.00009 -0.00008 0.00001 2.22278 A5 1.58140 -0.00004 -0.00066 -0.00058 -0.00124 1.58017 A6 1.98673 0.00003 0.00022 -0.00028 -0.00006 1.98667 A7 1.52040 -0.00003 -0.00120 -0.00028 -0.00148 1.51893 A8 1.48927 0.00013 0.00051 0.00122 0.00172 1.49100 A9 1.43387 0.00006 0.00096 0.00022 0.00118 1.43505 A10 2.14107 -0.00003 0.00032 -0.00039 -0.00008 2.14098 A11 0.76104 -0.00001 0.00006 -0.00009 -0.00002 0.76102 A12 2.10503 -0.00014 -0.00071 -0.00094 -0.00165 2.10339 A13 2.06178 0.00007 0.00012 0.00067 0.00078 2.06256 A14 2.06177 0.00007 0.00011 0.00066 0.00077 2.06255 A15 2.07564 0.00002 0.00075 0.00047 0.00123 2.07686 A16 2.07631 -0.00008 -0.00085 -0.00018 -0.00104 2.07528 A17 1.77778 0.00005 -0.00003 0.00006 0.00003 1.77781 A18 2.22279 0.00003 0.00009 -0.00008 0.00001 2.22280 A19 1.58140 -0.00004 -0.00066 -0.00057 -0.00123 1.58017 A20 1.98671 0.00003 0.00022 -0.00028 -0.00006 1.98664 A21 1.52045 -0.00003 -0.00120 -0.00027 -0.00147 1.51898 A22 1.48936 0.00013 0.00051 0.00122 0.00172 1.49108 A23 1.43402 0.00006 0.00096 0.00021 0.00117 1.43519 A24 2.14120 -0.00002 0.00032 -0.00039 -0.00009 2.14111 A25 0.76104 -0.00001 0.00006 -0.00009 -0.00002 0.76102 A26 1.77778 0.00005 -0.00003 0.00006 0.00003 1.77781 A27 0.76104 -0.00001 0.00006 -0.00009 -0.00002 0.76102 A28 2.22279 0.00003 0.00009 -0.00008 0.00001 2.22280 A29 1.52046 -0.00003 -0.00120 -0.00027 -0.00147 1.51898 A30 1.43401 0.00006 0.00096 0.00021 0.00117 1.43518 A31 1.58140 -0.00004 -0.00066 -0.00057 -0.00123 1.58017 A32 1.48937 0.00013 0.00051 0.00121 0.00172 1.49108 A33 2.14119 -0.00002 0.00032 -0.00039 -0.00009 2.14111 A34 2.07563 0.00003 0.00075 0.00047 0.00123 2.07686 A35 2.07632 -0.00008 -0.00085 -0.00018 -0.00104 2.07528 A36 1.98671 0.00003 0.00022 -0.00028 -0.00006 1.98664 A37 2.10504 -0.00014 -0.00071 -0.00094 -0.00165 2.10339 A38 2.06177 0.00007 0.00011 0.00067 0.00078 2.06255 A39 2.06178 0.00007 0.00012 0.00067 0.00078 2.06256 A40 1.77776 0.00005 -0.00003 0.00006 0.00003 1.77779 A41 0.76104 -0.00001 0.00006 -0.00009 -0.00002 0.76102 A42 2.22277 0.00002 0.00009 -0.00008 0.00001 2.22278 A43 1.52041 -0.00003 -0.00121 -0.00028 -0.00148 1.51893 A44 1.43387 0.00006 0.00096 0.00022 0.00118 1.43505 A45 1.58141 -0.00004 -0.00066 -0.00058 -0.00124 1.58017 A46 1.48927 0.00013 0.00051 0.00122 0.00172 1.49100 A47 2.14106 -0.00003 0.00032 -0.00039 -0.00008 2.14098 A48 2.07567 0.00003 0.00075 0.00048 0.00123 2.07690 A49 2.07638 -0.00008 -0.00086 -0.00018 -0.00104 2.07533 A50 1.98674 0.00003 0.00022 -0.00028 -0.00006 1.98667 D1 3.09906 0.00006 0.00017 0.00126 0.00143 3.10050 D2 0.31282 0.00006 0.00166 -0.00011 0.00155 0.31438 D3 -0.62776 0.00003 0.00047 0.00118 0.00165 -0.62610 D4 2.86919 0.00003 0.00196 -0.00019 0.00177 2.87096 D5 1.19370 -0.00003 0.00037 0.00032 0.00070 1.19439 D6 -1.59255 -0.00003 0.00186 -0.00105 0.00082 -1.59173 D7 1.17129 0.00006 0.00116 0.00127 0.00243 1.17372 D8 -1.61495 0.00006 0.00265 -0.00010 0.00255 -1.61240 D9 1.61557 -0.00007 -0.00001 0.00020 0.00019 1.61576 D10 -1.17068 -0.00007 0.00148 -0.00117 0.00031 -1.17036 D11 -0.95728 -0.00011 -0.00080 -0.00099 -0.00179 -0.95907 D12 -3.09921 -0.00006 -0.00017 -0.00125 -0.00143 -3.10063 D13 0.62785 -0.00003 -0.00047 -0.00118 -0.00165 0.62620 D14 -1.19375 0.00003 -0.00037 -0.00031 -0.00069 -1.19445 D15 -1.17137 -0.00006 -0.00116 -0.00126 -0.00242 -1.17379 D16 -1.61560 0.00006 0.00001 -0.00020 -0.00019 -1.61580 D17 -0.31296 -0.00006 -0.00166 0.00011 -0.00155 -0.31451 D18 -2.86909 -0.00003 -0.00196 0.00019 -0.00177 -2.87086 D19 1.59249 0.00003 -0.00186 0.00105 -0.00081 1.59168 D20 1.61487 -0.00006 -0.00265 0.00011 -0.00254 1.61233 D21 1.17064 0.00007 -0.00148 0.00117 -0.00031 1.17033 D22 0.95733 0.00011 0.00079 0.00098 0.00178 0.95911 D23 -1.19375 0.00003 -0.00038 -0.00032 -0.00070 -1.19444 D24 1.59249 0.00003 -0.00186 0.00105 -0.00081 1.59168 D25 -1.17137 -0.00006 -0.00116 -0.00126 -0.00242 -1.17379 D26 1.61487 -0.00006 -0.00265 0.00011 -0.00254 1.61234 D27 -1.61559 0.00006 0.00000 -0.00020 -0.00020 -1.61579 D28 1.17065 0.00007 -0.00148 0.00117 -0.00031 1.17033 D29 -3.09920 -0.00006 -0.00017 -0.00126 -0.00143 -3.10063 D30 -0.31296 -0.00006 -0.00166 0.00011 -0.00155 -0.31451 D31 0.62785 -0.00003 -0.00047 -0.00118 -0.00165 0.62620 D32 -2.86909 -0.00003 -0.00196 0.00019 -0.00176 -2.87086 D33 1.19369 -0.00003 0.00038 0.00032 0.00070 1.19439 D34 1.17128 0.00006 0.00117 0.00127 0.00244 1.17372 D35 1.61556 -0.00007 0.00000 0.00020 0.00020 1.61576 D36 3.09906 0.00006 0.00017 0.00126 0.00144 3.10050 D37 -0.62776 0.00003 0.00047 0.00118 0.00165 -0.62610 D38 -1.59255 -0.00003 0.00186 -0.00105 0.00082 -1.59173 D39 -1.61495 0.00006 0.00265 -0.00010 0.00255 -1.61240 D40 -1.17068 -0.00007 0.00148 -0.00117 0.00032 -1.17036 D41 0.31282 0.00006 0.00166 -0.00011 0.00155 0.31438 D42 2.86919 0.00003 0.00196 -0.00019 0.00177 2.87096 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.006147 0.001800 NO RMS Displacement 0.001456 0.001200 NO Predicted change in Energy=-3.197859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966762 1.205929 -0.294400 2 6 0 1.422287 -0.000432 0.222415 3 1 0 1.306996 2.125182 0.149370 4 1 0 0.771883 1.278854 -1.348384 5 6 0 0.965929 -1.206526 -0.294438 6 1 0 1.305664 -2.125997 0.149264 7 1 0 0.771106 -1.279273 -1.348448 8 6 0 -0.966693 -1.205921 0.294398 9 6 0 -1.422288 0.000471 -0.222432 10 1 0 -1.307011 -2.125168 -0.149322 11 1 0 -0.771912 -1.278813 1.348406 12 6 0 -0.965999 1.206535 0.294402 13 1 0 -1.305654 2.126009 -0.149352 14 1 0 -0.771072 1.279320 1.348387 15 1 0 -1.852191 0.000599 -1.208674 16 1 0 1.852188 -0.000593 1.208658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389212 0.000000 3 H 1.075972 2.129991 0.000000 4 H 1.074327 2.127677 1.801633 0.000000 5 C 2.412455 1.389266 3.378397 2.706578 0.000000 6 H 3.378376 2.130018 4.251179 3.757776 1.075974 7 H 2.706572 2.127694 3.757785 2.558127 1.074330 8 C 3.146736 2.676866 4.035708 3.448983 2.020335 9 C 2.676914 2.879149 3.478739 2.777844 2.676865 10 H 4.035753 3.478758 4.998772 4.164963 2.455854 11 H 3.449021 2.777881 4.164940 4.024629 2.392541 12 C 2.020459 2.676913 2.455901 2.392533 3.146735 13 H 2.455903 3.478740 2.629672 2.543917 4.035707 14 H 2.392531 2.777841 2.543913 3.106974 3.448981 15 H 3.199252 3.573545 4.042103 2.922195 3.199184 16 H 2.121051 1.075866 2.436851 3.056551 2.121090 6 7 8 9 10 6 H 0.000000 7 H 1.801620 0.000000 8 C 2.455852 2.392544 0.000000 9 C 3.478756 2.777883 1.389266 0.000000 10 H 2.629681 2.544015 1.075974 2.130018 0.000000 11 H 2.544009 3.107077 1.074330 2.127696 1.801620 12 C 4.035751 3.449019 2.412456 1.389212 3.378377 13 H 4.998771 4.164939 3.378397 2.129990 4.251178 14 H 4.164962 4.024628 2.706581 2.127677 3.757779 15 H 4.042085 2.922207 2.121089 1.075867 2.436870 16 H 2.436872 3.056559 3.199184 3.573544 4.042087 11 12 13 14 15 11 H 0.000000 12 C 2.706575 0.000000 13 H 3.757789 1.075972 0.000000 14 H 2.558133 1.074327 1.801634 0.000000 15 H 3.056559 2.121051 2.436850 3.056551 0.000000 16 H 2.922204 3.199250 4.042103 2.922191 4.423338 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977078 1.206216 0.256707 2 6 0 -1.412593 0.000001 -0.277409 3 1 0 -1.299563 2.125578 -0.199903 4 1 0 -0.823193 1.279071 1.317456 5 6 0 -0.976993 -1.206239 0.256726 6 1 0 -1.299551 -2.125601 -0.199835 7 1 0 -0.823210 -1.279056 1.317497 8 6 0 0.977008 -1.206228 -0.256726 9 6 0 1.412593 0.000018 0.277408 10 1 0 1.299580 -2.125585 0.199837 11 1 0 0.823223 -1.279050 -1.317496 12 6 0 0.977062 1.206228 -0.256706 13 1 0 1.299538 2.125593 0.199904 14 1 0 0.823174 1.279083 -1.317456 15 1 0 1.803930 0.000004 1.279578 16 1 0 -1.803928 -0.000018 -1.279580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902128 4.0340276 2.4715727 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7582667590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321569 A.U. after 8 cycles Convg = 0.2496D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017314 0.000043555 0.000013606 2 6 -0.000064814 0.000000375 0.000042156 3 1 0.000090310 0.000016365 -0.000061273 4 1 -0.000002644 -0.000037933 0.000069447 5 6 -0.000056939 -0.000043434 0.000025862 6 1 0.000090156 -0.000016301 -0.000060738 7 1 -0.000003031 0.000037340 0.000069554 8 6 0.000057160 -0.000043398 -0.000025969 9 6 0.000064740 0.000000285 -0.000042309 10 1 -0.000090041 -0.000016245 0.000060746 11 1 0.000002815 0.000037485 -0.000069477 12 6 0.000017282 0.000043560 -0.000013494 13 1 -0.000090139 0.000016453 0.000061298 14 1 0.000002484 -0.000037969 -0.000069476 15 1 0.000002557 -0.000000063 0.000003984 16 1 -0.000002582 -0.000000076 -0.000003914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090310 RMS 0.000046072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051855 RMS 0.000021698 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 3 4 5 6 7 DE= -4.28D-06 DEPred=-3.20D-06 R= 1.34D+00 SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.4270D+00 3.7869D-02 Trust test= 1.34D+00 RLast= 1.26D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00842 0.02271 0.02286 0.03266 0.03605 Eigenvalues --- 0.03795 0.05233 0.05332 0.05671 0.06183 Eigenvalues --- 0.06338 0.06378 0.06660 0.08568 0.10177 Eigenvalues --- 0.11206 0.11240 0.14062 0.14073 0.14451 Eigenvalues --- 0.14581 0.14902 0.15127 0.15292 0.15865 Eigenvalues --- 0.18099 0.28674 0.28687 0.29156 0.29206 Eigenvalues --- 0.31015 0.32040 0.32559 0.33746 0.37230 Eigenvalues --- 0.38210 0.41452 0.44597 0.47446 0.64205 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.15395207D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48527 -0.47063 -0.13207 0.20916 -0.09173 Iteration 1 RMS(Cart)= 0.00048704 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000189 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62523 0.00001 -0.00008 0.00004 -0.00004 2.62519 R2 2.03329 0.00000 -0.00006 0.00010 0.00004 2.03333 R3 2.03018 -0.00004 -0.00008 -0.00010 -0.00019 2.03000 R4 3.81811 -0.00001 0.00000 0.00000 0.00000 3.81812 R5 4.64098 0.00004 0.00080 0.00051 0.00131 4.64229 R6 4.52123 -0.00003 -0.00121 0.00024 -0.00096 4.52027 R7 2.62533 0.00002 -0.00008 0.00004 -0.00004 2.62529 R8 2.03309 0.00000 0.00002 -0.00005 -0.00003 2.03306 R9 4.64098 0.00004 0.00080 0.00051 0.00131 4.64229 R10 4.52123 -0.00003 -0.00121 0.00024 -0.00096 4.52027 R11 2.03330 0.00000 -0.00006 0.00010 0.00004 2.03333 R12 2.03019 -0.00004 -0.00008 -0.00010 -0.00019 2.03000 R13 3.81788 -0.00002 0.00000 0.00000 0.00000 3.81789 R14 4.64089 0.00003 0.00080 0.00051 0.00131 4.64220 R15 4.52125 -0.00004 -0.00121 0.00024 -0.00096 4.52028 R16 4.64089 0.00003 0.00080 0.00051 0.00131 4.64219 R17 4.52125 -0.00004 -0.00121 0.00024 -0.00097 4.52029 R18 2.62533 0.00002 -0.00008 0.00004 -0.00004 2.62529 R19 2.03330 0.00000 -0.00006 0.00010 0.00004 2.03333 R20 2.03019 -0.00004 -0.00008 -0.00010 -0.00019 2.03000 R21 2.62523 0.00001 -0.00008 0.00004 -0.00004 2.62519 R22 2.03309 0.00000 0.00002 -0.00005 -0.00003 2.03306 R23 2.03329 0.00000 -0.00006 0.00010 0.00004 2.03333 R24 2.03018 -0.00004 -0.00008 -0.00010 -0.00019 2.03000 A1 2.07690 0.00002 0.00051 -0.00013 0.00037 2.07728 A2 2.07533 -0.00003 -0.00033 -0.00004 -0.00037 2.07496 A3 1.77779 0.00000 0.00007 -0.00010 -0.00003 1.77775 A4 2.22278 -0.00001 -0.00006 -0.00015 -0.00021 2.22257 A5 1.58017 -0.00001 -0.00027 -0.00013 -0.00040 1.57977 A6 1.98667 0.00000 -0.00013 -0.00002 -0.00015 1.98652 A7 1.51893 0.00001 -0.00005 0.00029 0.00024 1.51916 A8 1.49100 0.00005 0.00090 0.00032 0.00122 1.49222 A9 1.43505 0.00002 -0.00005 0.00022 0.00017 1.43522 A10 2.14098 0.00000 -0.00045 0.00013 -0.00032 2.14066 A11 0.76102 -0.00001 -0.00004 -0.00008 -0.00012 0.76090 A12 2.10339 0.00001 -0.00015 -0.00006 -0.00021 2.10318 A13 2.06256 0.00000 0.00016 0.00003 0.00019 2.06276 A14 2.06255 0.00000 0.00016 0.00003 0.00019 2.06274 A15 2.07686 0.00001 0.00050 -0.00013 0.00037 2.07724 A16 2.07528 -0.00003 -0.00033 -0.00004 -0.00037 2.07491 A17 1.77781 0.00000 0.00007 -0.00010 -0.00003 1.77778 A18 2.22280 -0.00001 -0.00006 -0.00015 -0.00021 2.22260 A19 1.58017 -0.00001 -0.00027 -0.00012 -0.00039 1.57978 A20 1.98664 0.00000 -0.00013 -0.00002 -0.00015 1.98649 A21 1.51898 0.00002 -0.00005 0.00029 0.00024 1.51922 A22 1.49108 0.00005 0.00090 0.00032 0.00122 1.49230 A23 1.43519 0.00002 -0.00005 0.00022 0.00017 1.43535 A24 2.14111 0.00000 -0.00045 0.00012 -0.00032 2.14079 A25 0.76102 -0.00001 -0.00004 -0.00007 -0.00012 0.76090 A26 1.77781 0.00000 0.00007 -0.00010 -0.00003 1.77778 A27 0.76102 -0.00001 -0.00004 -0.00008 -0.00012 0.76090 A28 2.22280 -0.00001 -0.00006 -0.00015 -0.00021 2.22260 A29 1.51898 0.00002 -0.00005 0.00029 0.00024 1.51922 A30 1.43518 0.00002 -0.00005 0.00022 0.00017 1.43535 A31 1.58017 -0.00001 -0.00027 -0.00012 -0.00039 1.57978 A32 1.49108 0.00005 0.00090 0.00032 0.00122 1.49230 A33 2.14111 0.00000 -0.00045 0.00013 -0.00032 2.14079 A34 2.07686 0.00001 0.00051 -0.00013 0.00037 2.07724 A35 2.07528 -0.00003 -0.00033 -0.00004 -0.00037 2.07491 A36 1.98664 0.00000 -0.00013 -0.00002 -0.00015 1.98649 A37 2.10339 0.00001 -0.00015 -0.00006 -0.00021 2.10318 A38 2.06255 0.00000 0.00016 0.00003 0.00019 2.06274 A39 2.06256 0.00000 0.00016 0.00003 0.00020 2.06276 A40 1.77779 0.00000 0.00007 -0.00010 -0.00003 1.77776 A41 0.76102 -0.00001 -0.00004 -0.00008 -0.00012 0.76090 A42 2.22278 -0.00001 -0.00006 -0.00015 -0.00021 2.22257 A43 1.51893 0.00001 -0.00005 0.00029 0.00023 1.51916 A44 1.43505 0.00002 -0.00005 0.00022 0.00018 1.43522 A45 1.58017 -0.00001 -0.00027 -0.00013 -0.00040 1.57977 A46 1.49100 0.00005 0.00090 0.00032 0.00122 1.49222 A47 2.14098 0.00000 -0.00045 0.00013 -0.00032 2.14066 A48 2.07690 0.00002 0.00051 -0.00013 0.00038 2.07728 A49 2.07533 -0.00003 -0.00033 -0.00004 -0.00037 2.07496 A50 1.98667 0.00000 -0.00013 -0.00002 -0.00015 1.98652 D1 3.10050 0.00004 0.00080 0.00044 0.00124 3.10174 D2 0.31438 0.00003 0.00022 0.00042 0.00064 0.31501 D3 -0.62610 0.00002 0.00083 0.00009 0.00092 -0.62518 D4 2.87096 0.00000 0.00025 0.00007 0.00031 2.87127 D5 1.19439 0.00000 -0.00007 0.00022 0.00016 1.19455 D6 -1.59173 -0.00001 -0.00065 0.00020 -0.00045 -1.59218 D7 1.17372 0.00002 0.00041 0.00027 0.00068 1.17440 D8 -1.61240 0.00000 -0.00017 0.00025 0.00008 -1.61232 D9 1.61576 -0.00001 -0.00006 0.00014 0.00008 1.61584 D10 -1.17036 -0.00002 -0.00065 0.00012 -0.00053 -1.17089 D11 -0.95907 0.00000 -0.00011 -0.00015 -0.00026 -0.95933 D12 -3.10063 -0.00005 -0.00080 -0.00044 -0.00124 -3.10187 D13 0.62620 -0.00001 -0.00083 -0.00009 -0.00092 0.62529 D14 -1.19445 0.00000 0.00007 -0.00022 -0.00015 -1.19460 D15 -1.17379 -0.00002 -0.00041 -0.00026 -0.00067 -1.17446 D16 -1.61580 0.00001 0.00006 -0.00014 -0.00007 -1.61587 D17 -0.31451 -0.00003 -0.00021 -0.00042 -0.00063 -0.31514 D18 -2.87086 0.00000 -0.00024 -0.00007 -0.00031 -2.87117 D19 1.59168 0.00001 0.00065 -0.00020 0.00045 1.59213 D20 1.61233 0.00000 0.00017 -0.00024 -0.00007 1.61227 D21 1.17033 0.00002 0.00065 -0.00012 0.00053 1.17086 D22 0.95911 0.00000 0.00011 0.00014 0.00025 0.95936 D23 -1.19444 0.00000 0.00006 -0.00022 -0.00016 -1.19460 D24 1.59168 0.00001 0.00065 -0.00020 0.00045 1.59213 D25 -1.17379 -0.00002 -0.00041 -0.00026 -0.00067 -1.17446 D26 1.61234 0.00000 0.00018 -0.00024 -0.00006 1.61227 D27 -1.61579 0.00001 0.00006 -0.00013 -0.00008 -1.61587 D28 1.17033 0.00002 0.00065 -0.00012 0.00053 1.17086 D29 -3.10063 -0.00005 -0.00080 -0.00044 -0.00124 -3.10187 D30 -0.31451 -0.00003 -0.00021 -0.00042 -0.00063 -0.31514 D31 0.62620 -0.00001 -0.00083 -0.00008 -0.00092 0.62529 D32 -2.87086 0.00000 -0.00024 -0.00007 -0.00031 -2.87117 D33 1.19439 0.00000 -0.00006 0.00022 0.00016 1.19455 D34 1.17372 0.00002 0.00042 0.00027 0.00068 1.17440 D35 1.61576 -0.00001 -0.00006 0.00014 0.00008 1.61584 D36 3.10050 0.00004 0.00080 0.00044 0.00124 3.10174 D37 -0.62610 0.00002 0.00083 0.00009 0.00092 -0.62518 D38 -1.59173 -0.00001 -0.00065 0.00020 -0.00045 -1.59218 D39 -1.61240 0.00000 -0.00017 0.00025 0.00008 -1.61233 D40 -1.17036 -0.00002 -0.00065 0.00012 -0.00053 -1.17089 D41 0.31438 0.00003 0.00021 0.00042 0.00064 0.31501 D42 2.87096 0.00000 0.00025 0.00007 0.00031 2.87127 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001566 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-4.572284D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,12) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,13) 2.4559 -DE/DX = 0.0 ! ! R6 R(1,14) 2.3925 -DE/DX = 0.0 ! ! R7 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R8 R(2,16) 1.0759 -DE/DX = 0.0 ! ! R9 R(3,12) 2.4559 -DE/DX = 0.0 ! ! R10 R(4,12) 2.3925 -DE/DX = 0.0 ! ! R11 R(5,6) 1.076 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0743 -DE/DX = 0.0 ! ! R13 R(5,8) 2.0203 -DE/DX = 0.0 ! ! R14 R(5,10) 2.4559 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3925 -DE/DX = 0.0 ! ! R16 R(6,8) 2.4559 -DE/DX = 0.0 ! ! R17 R(7,8) 2.3925 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3893 -DE/DX = 0.0 ! ! R19 R(8,10) 1.076 -DE/DX = 0.0 ! ! R20 R(8,11) 1.0743 -DE/DX = 0.0 ! ! R21 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R22 R(9,15) 1.0759 -DE/DX = 0.0 ! ! R23 R(12,13) 1.076 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9977 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9078 -DE/DX = 0.0 ! ! A3 A(2,1,12) 101.8597 -DE/DX = 0.0 ! ! A4 A(2,1,13) 127.3557 -DE/DX = 0.0 ! ! A5 A(2,1,14) 90.5369 -DE/DX = 0.0 ! ! A6 A(3,1,4) 113.8281 -DE/DX = 0.0 ! ! A7 A(3,1,13) 87.0281 -DE/DX = 0.0 ! ! A8 A(3,1,14) 85.4277 -DE/DX = 0.0001 ! ! A9 A(4,1,13) 82.2222 -DE/DX = 0.0 ! ! A10 A(4,1,14) 122.6693 -DE/DX = 0.0 ! ! A11 A(13,1,14) 43.6031 -DE/DX = 0.0 ! ! A12 A(1,2,5) 120.5153 -DE/DX = 0.0 ! ! A13 A(1,2,16) 118.1762 -DE/DX = 0.0 ! ! A14 A(5,2,16) 118.1753 -DE/DX = 0.0 ! ! A15 A(2,5,6) 118.9956 -DE/DX = 0.0 ! ! A16 A(2,5,7) 118.9046 -DE/DX = 0.0 ! ! A17 A(2,5,8) 101.8609 -DE/DX = 0.0 ! ! A18 A(2,5,10) 127.3572 -DE/DX = 0.0 ! ! A19 A(2,5,11) 90.537 -DE/DX = 0.0 ! ! A20 A(6,5,7) 113.8264 -DE/DX = 0.0 ! ! A21 A(6,5,10) 87.0312 -DE/DX = 0.0 ! ! A22 A(6,5,11) 85.4326 -DE/DX = 0.0001 ! ! A23 A(7,5,10) 82.2301 -DE/DX = 0.0 ! ! A24 A(7,5,11) 122.6767 -DE/DX = 0.0 ! ! A25 A(10,5,11) 43.6031 -DE/DX = 0.0 ! ! A26 A(5,8,9) 101.8609 -DE/DX = 0.0 ! ! A27 A(6,8,7) 43.6031 -DE/DX = 0.0 ! ! A28 A(6,8,9) 127.3572 -DE/DX = 0.0 ! ! A29 A(6,8,10) 87.0313 -DE/DX = 0.0 ! ! A30 A(6,8,11) 82.2299 -DE/DX = 0.0 ! ! A31 A(7,8,9) 90.537 -DE/DX = 0.0 ! ! A32 A(7,8,10) 85.4328 -DE/DX = 0.0001 ! ! A33 A(7,8,11) 122.6765 -DE/DX = 0.0 ! ! A34 A(9,8,10) 118.9955 -DE/DX = 0.0 ! ! A35 A(9,8,11) 118.9047 -DE/DX = 0.0 ! ! A36 A(10,8,11) 113.8263 -DE/DX = 0.0 ! ! A37 A(8,9,12) 120.5154 -DE/DX = 0.0 ! ! A38 A(8,9,15) 118.1752 -DE/DX = 0.0 ! ! A39 A(12,9,15) 118.1762 -DE/DX = 0.0 ! ! A40 A(1,12,9) 101.8597 -DE/DX = 0.0 ! ! A41 A(3,12,4) 43.6031 -DE/DX = 0.0 ! ! A42 A(3,12,9) 127.3558 -DE/DX = 0.0 ! ! A43 A(3,12,13) 87.0282 -DE/DX = 0.0 ! ! A44 A(3,12,14) 82.2221 -DE/DX = 0.0 ! ! A45 A(4,12,9) 90.537 -DE/DX = 0.0 ! ! A46 A(4,12,13) 85.4279 -DE/DX = 0.0001 ! ! A47 A(4,12,14) 122.6691 -DE/DX = 0.0 ! ! A48 A(9,12,13) 118.9976 -DE/DX = 0.0 ! ! A49 A(9,12,14) 118.9078 -DE/DX = 0.0 ! ! A50 A(13,12,14) 113.8281 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.6455 -DE/DX = 0.0 ! ! D2 D(3,1,2,16) 18.0124 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -35.8731 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 164.4938 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) 68.4337 -DE/DX = 0.0 ! ! D6 D(12,1,2,16) -91.1994 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 67.2493 -DE/DX = 0.0 ! ! D8 D(13,1,2,16) -92.3838 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 92.5763 -DE/DX = 0.0 ! ! D10 D(14,1,2,16) -67.0568 -DE/DX = 0.0 ! ! D11 D(2,1,12,9) -54.9505 -DE/DX = 0.0 ! ! D12 D(1,2,5,6) -177.6533 -DE/DX = 0.0 ! ! D13 D(1,2,5,7) 35.8788 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -68.4367 -DE/DX = 0.0 ! ! D15 D(1,2,5,10) -67.2533 -DE/DX = 0.0 ! ! D16 D(1,2,5,11) -92.5783 -DE/DX = 0.0 ! ! D17 D(16,2,5,6) -18.0201 -DE/DX = 0.0 ! ! D18 D(16,2,5,7) -164.4879 -DE/DX = 0.0 ! ! D19 D(16,2,5,8) 91.1965 -DE/DX = 0.0 ! ! D20 D(16,2,5,10) 92.3799 -DE/DX = 0.0 ! ! D21 D(16,2,5,11) 67.0549 -DE/DX = 0.0 ! ! D22 D(2,5,8,9) 54.9528 -DE/DX = 0.0 ! ! D23 D(5,8,9,12) -68.4365 -DE/DX = 0.0 ! ! D24 D(5,8,9,15) 91.1967 -DE/DX = 0.0 ! ! D25 D(6,8,9,12) -67.2532 -DE/DX = 0.0 ! ! D26 D(6,8,9,15) 92.3801 -DE/DX = 0.0 ! ! D27 D(7,8,9,12) -92.5781 -DE/DX = 0.0 ! ! D28 D(7,8,9,15) 67.0551 -DE/DX = 0.0 ! ! D29 D(10,8,9,12) -177.6532 -DE/DX = 0.0 ! ! D30 D(10,8,9,15) -18.02 -DE/DX = 0.0 ! ! D31 D(11,8,9,12) 35.8788 -DE/DX = 0.0 ! ! D32 D(11,8,9,15) -164.488 -DE/DX = 0.0 ! ! D33 D(8,9,12,1) 68.4336 -DE/DX = 0.0 ! ! D34 D(8,9,12,3) 67.2492 -DE/DX = 0.0 ! ! D35 D(8,9,12,4) 92.5761 -DE/DX = 0.0 ! ! D36 D(8,9,12,13) 177.6455 -DE/DX = 0.0 ! ! D37 D(8,9,12,14) -35.8731 -DE/DX = 0.0 ! ! D38 D(15,9,12,1) -91.1995 -DE/DX = 0.0 ! ! D39 D(15,9,12,3) -92.3839 -DE/DX = 0.0 ! ! D40 D(15,9,12,4) -67.0569 -DE/DX = 0.0 ! ! D41 D(15,9,12,13) 18.0125 -DE/DX = 0.0 ! ! D42 D(15,9,12,14) 164.4938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966762 1.205929 -0.294400 2 6 0 1.422287 -0.000432 0.222415 3 1 0 1.306996 2.125182 0.149370 4 1 0 0.771883 1.278854 -1.348384 5 6 0 0.965929 -1.206526 -0.294438 6 1 0 1.305664 -2.125997 0.149264 7 1 0 0.771106 -1.279273 -1.348448 8 6 0 -0.966693 -1.205921 0.294398 9 6 0 -1.422288 0.000471 -0.222432 10 1 0 -1.307011 -2.125168 -0.149322 11 1 0 -0.771912 -1.278813 1.348406 12 6 0 -0.965999 1.206535 0.294402 13 1 0 -1.305654 2.126009 -0.149352 14 1 0 -0.771072 1.279320 1.348387 15 1 0 -1.852191 0.000599 -1.208674 16 1 0 1.852188 -0.000593 1.208658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389212 0.000000 3 H 1.075972 2.129991 0.000000 4 H 1.074327 2.127677 1.801633 0.000000 5 C 2.412455 1.389266 3.378397 2.706578 0.000000 6 H 3.378376 2.130018 4.251179 3.757776 1.075974 7 H 2.706572 2.127694 3.757785 2.558127 1.074330 8 C 3.146736 2.676866 4.035708 3.448983 2.020335 9 C 2.676914 2.879149 3.478739 2.777844 2.676865 10 H 4.035753 3.478758 4.998772 4.164963 2.455854 11 H 3.449021 2.777881 4.164940 4.024629 2.392541 12 C 2.020459 2.676913 2.455901 2.392533 3.146735 13 H 2.455903 3.478740 2.629672 2.543917 4.035707 14 H 2.392531 2.777841 2.543913 3.106974 3.448981 15 H 3.199252 3.573545 4.042103 2.922195 3.199184 16 H 2.121051 1.075866 2.436851 3.056551 2.121090 6 7 8 9 10 6 H 0.000000 7 H 1.801620 0.000000 8 C 2.455852 2.392544 0.000000 9 C 3.478756 2.777883 1.389266 0.000000 10 H 2.629681 2.544015 1.075974 2.130018 0.000000 11 H 2.544009 3.107077 1.074330 2.127696 1.801620 12 C 4.035751 3.449019 2.412456 1.389212 3.378377 13 H 4.998771 4.164939 3.378397 2.129990 4.251178 14 H 4.164962 4.024628 2.706581 2.127677 3.757779 15 H 4.042085 2.922207 2.121089 1.075867 2.436870 16 H 2.436872 3.056559 3.199184 3.573544 4.042087 11 12 13 14 15 11 H 0.000000 12 C 2.706575 0.000000 13 H 3.757789 1.075972 0.000000 14 H 2.558133 1.074327 1.801634 0.000000 15 H 3.056559 2.121051 2.436850 3.056551 0.000000 16 H 2.922204 3.199250 4.042103 2.922191 4.423338 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977078 1.206216 0.256707 2 6 0 -1.412593 0.000001 -0.277409 3 1 0 -1.299563 2.125578 -0.199903 4 1 0 -0.823193 1.279071 1.317456 5 6 0 -0.976993 -1.206239 0.256726 6 1 0 -1.299551 -2.125601 -0.199835 7 1 0 -0.823210 -1.279056 1.317497 8 6 0 0.977008 -1.206228 -0.256726 9 6 0 1.412593 0.000018 0.277408 10 1 0 1.299580 -2.125585 0.199837 11 1 0 0.823223 -1.279050 -1.317496 12 6 0 0.977062 1.206228 -0.256706 13 1 0 1.299538 2.125593 0.199904 14 1 0 0.823174 1.279083 -1.317456 15 1 0 1.803930 0.000004 1.279578 16 1 0 -1.803928 -0.000018 -1.279580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902128 4.0340276 2.4715727 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03224 -0.95528 -0.87202 Alpha occ. eigenvalues -- -0.76465 -0.74759 -0.65467 -0.63083 -0.60688 Alpha occ. eigenvalues -- -0.57230 -0.52886 -0.50792 -0.50762 -0.50299 Alpha occ. eigenvalues -- -0.47890 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14420 0.20677 0.27990 0.28786 0.30957 Alpha virt. eigenvalues -- 0.32791 0.33105 0.34107 0.37750 0.38027 Alpha virt. eigenvalues -- 0.38462 0.38808 0.41884 0.53036 0.53980 Alpha virt. eigenvalues -- 0.57308 0.57360 0.88000 0.88844 0.89388 Alpha virt. eigenvalues -- 0.93606 0.97937 0.98253 1.06958 1.07135 Alpha virt. eigenvalues -- 1.07495 1.09160 1.12118 1.14680 1.20042 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29570 1.31539 1.33169 Alpha virt. eigenvalues -- 1.34286 1.38370 1.40628 1.41968 1.43364 Alpha virt. eigenvalues -- 1.45976 1.48783 1.61279 1.62771 1.67705 Alpha virt. eigenvalues -- 1.77736 1.95839 2.00059 2.28309 2.30768 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373252 0.438507 0.387615 0.397060 -0.112824 0.003389 2 C 0.438507 5.303534 -0.044512 -0.049659 0.438416 -0.044508 3 H 0.387615 -0.044512 0.471827 -0.024065 0.003388 -0.000062 4 H 0.397060 -0.049659 -0.024065 0.474329 0.000562 -0.000042 5 C -0.112824 0.438416 0.003388 0.000562 5.373236 0.387612 6 H 0.003389 -0.044508 -0.000062 -0.000042 0.387612 0.471835 7 H 0.000562 -0.049659 -0.000042 0.001849 0.397052 -0.024065 8 C -0.018520 -0.055800 0.000188 0.000460 0.093434 -0.010616 9 C -0.055789 -0.052693 0.001087 -0.006370 -0.055800 0.001088 10 H 0.000188 0.001088 0.000000 -0.000011 -0.010616 -0.000293 11 H 0.000460 -0.006368 -0.000011 -0.000005 -0.020986 -0.000564 12 C 0.093290 -0.055789 -0.010608 -0.020982 -0.018520 0.000188 13 H -0.010608 0.001087 -0.000294 -0.000565 0.000188 0.000000 14 H -0.020982 -0.006370 -0.000565 0.000957 0.000460 -0.000011 15 H 0.000220 0.000009 -0.000016 0.000397 0.000220 -0.000016 16 H -0.042414 0.407727 -0.002381 0.002273 -0.042411 -0.002381 7 8 9 10 11 12 1 C 0.000562 -0.018520 -0.055789 0.000188 0.000460 0.093290 2 C -0.049659 -0.055800 -0.052693 0.001088 -0.006368 -0.055789 3 H -0.000042 0.000188 0.001087 0.000000 -0.000011 -0.010608 4 H 0.001849 0.000460 -0.006370 -0.000011 -0.000005 -0.020982 5 C 0.397052 0.093434 -0.055800 -0.010616 -0.020986 -0.018520 6 H -0.024065 -0.010616 0.001088 -0.000293 -0.000564 0.000188 7 H 0.474344 -0.020986 -0.006368 -0.000564 0.000957 0.000460 8 C -0.020986 5.373236 0.438416 0.387612 0.397052 -0.112824 9 C -0.006368 0.438416 5.303533 -0.044508 -0.049659 0.438507 10 H -0.000564 0.387612 -0.044508 0.471835 -0.024065 0.003389 11 H 0.000957 0.397052 -0.049659 -0.024065 0.474344 0.000562 12 C 0.000460 -0.112824 0.438507 0.003389 0.000562 5.373253 13 H -0.000011 0.003388 -0.044512 -0.000062 -0.000042 0.387615 14 H -0.000005 0.000562 -0.049659 -0.000042 0.001849 0.397060 15 H 0.000397 -0.042411 0.407727 -0.002381 0.002273 -0.042414 16 H 0.002273 0.000220 0.000009 -0.000016 0.000397 0.000220 13 14 15 16 1 C -0.010608 -0.020982 0.000220 -0.042414 2 C 0.001087 -0.006370 0.000009 0.407727 3 H -0.000294 -0.000565 -0.000016 -0.002381 4 H -0.000565 0.000957 0.000397 0.002273 5 C 0.000188 0.000460 0.000220 -0.042411 6 H 0.000000 -0.000011 -0.000016 -0.002381 7 H -0.000011 -0.000005 0.000397 0.002273 8 C 0.003388 0.000562 -0.042411 0.000220 9 C -0.044512 -0.049659 0.407727 0.000009 10 H -0.000062 -0.000042 -0.002381 -0.000016 11 H -0.000042 0.001849 0.002273 0.000397 12 C 0.387615 0.397060 -0.042414 0.000220 13 H 0.471827 -0.024065 -0.002381 -0.000016 14 H -0.024065 0.474329 0.002273 0.000397 15 H -0.002381 0.002273 0.468788 0.000004 16 H -0.000016 0.000397 0.000004 0.468788 Mulliken atomic charges: 1 1 C -0.433406 2 C -0.225009 3 H 0.218450 4 H 0.223812 5 C -0.433411 6 H 0.218448 7 H 0.223805 8 C -0.433411 9 C -0.225009 10 H 0.218448 11 H 0.223805 12 C -0.433406 13 H 0.218450 14 H 0.223812 15 H 0.207311 16 H 0.207311 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 2 C -0.017698 5 C 0.008843 8 C 0.008842 9 C -0.017697 12 C 0.008855 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3888 YY= -35.6399 ZZ= -36.8720 XY= -0.0001 XZ= 2.0246 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4218 YY= 3.3270 ZZ= 2.0949 XY= -0.0001 XZ= 2.0246 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0013 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0012 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6826 YYYY= -308.2924 ZZZZ= -86.4860 XXXY= -0.0004 XXXZ= 13.2266 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.6474 ZZZY= 0.0000 XXYY= -111.5512 XXZZ= -73.4539 YYZZ= -68.8042 XXYZ= 0.0000 YYXZ= 4.0331 ZZXY= 0.0000 N-N= 2.317582667590D+02 E-N=-1.001856887596D+03 KE= 2.312265464145D+02 1\1\GINC-CX1-14-33-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\15-Mar-2013\0\\# opt=modredundant hf/3-21g geom=connectivity\\guess3\\0,1\C,0.96676183 61,1.2059291152,-0.294399981\C,1.4222870822,-0.000432169,0.2224152995\ H,1.3069955714,2.1251817546,0.1493699215\H,0.7718832764,1.2788536963,- 1.3483840095\C,0.965928908,-1.2065255028,-0.2944378119\H,1.3056635924, -2.1259971823,0.1492643088\H,0.7711056682,-1.2792733448,-1.3484480335\ C,-0.9666929609,-1.2059207344,0.2943977761\C,-1.4222881746,0.000470792 2,-0.2224323715\H,-1.3070109495,-2.1251684175,-0.1493216406\H,-0.77191 22183,-1.2788131789,1.3484057843\C,-0.9659993569,1.2065351238,0.294402 1713\H,-1.3056542671,2.1260094061,-0.1493521196\H,-0.7710724376,1.2793 196699,1.3483869861\H,-1.8521910999,0.0005987006,-1.2086739121\H,1.852 1881498,-0.0005933291,1.2086575322\\Version=EM64L-G09RevC.01\State=1-A \HF=-231.6193216\RMSD=2.496e-09\RMSF=4.607e-05\Dipole=0.,0.0000333,-0. 0000005\Quadrupole=-3.9059573,2.473524,1.4324333,0.0020036,1.7172885,- 0.0005354\PG=C01 [X(C6H10)]\\@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 38.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 20:23:17 2013.