Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2013 ****************************************** %chk=H:\Y3C Physical\part1\lkbgauche5attempt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=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=3,69=1/1; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06861 0.37321 0.77406 H -0.47424 0.37056 1.68412 H -2.0882 0.61893 1.05185 C -1.0218 -0.9965 0.14426 C -0.67061 -1.52187 -1.0097 H -1.41282 -1.35635 1.08083 H -0.7455 -2.57582 -1.19816 H -0.29049 -0.92008 -1.81474 C -1.46771 2.76377 -1.94626 H -2.01051 2.93397 -2.85638 H -1.07561 3.63569 -1.45559 C -1.28965 1.55422 -1.46019 C -0.51023 1.46804 -0.17177 H -1.74433 0.80081 -2.08083 H -0.56044 2.42406 0.34299 H 0.53467 1.26666 -0.38328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5083 estimate D2E/DX2 ! ! R4 R(1,13) 1.5508 estimate D2E/DX2 ! ! R5 R(4,5) 1.3157 estimate D2E/DX2 ! ! R6 R(4,6) 1.0768 estimate D2E/DX2 ! ! R7 R(5,7) 1.0733 estimate D2E/DX2 ! ! R8 R(5,8) 1.0746 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.0746 estimate D2E/DX2 ! ! R11 R(9,12) 1.3157 estimate D2E/DX2 ! ! R12 R(12,13) 1.5083 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.087 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4615 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.2943 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.389 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9836 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.5498 estimate D2E/DX2 ! ! A6 A(4,1,13) 112.0405 estimate D2E/DX2 ! ! A7 A(1,4,5) 137.49 estimate D2E/DX2 ! ! A8 A(1,4,6) 85.9301 estimate D2E/DX2 ! ! A9 A(5,4,6) 136.5799 estimate D2E/DX2 ! ! A10 A(4,5,7) 121.8382 estimate D2E/DX2 ! ! A11 A(4,5,8) 121.8623 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.2993 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.2993 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8382 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8623 estimate D2E/DX2 ! ! A16 A(9,12,13) 115.98 estimate D2E/DX2 ! ! A17 A(9,12,14) 111.9099 estimate D2E/DX2 ! ! A18 A(13,12,14) 132.1101 estimate D2E/DX2 ! ! A19 A(1,13,12) 112.0405 estimate D2E/DX2 ! ! A20 A(1,13,15) 108.389 estimate D2E/DX2 ! ! A21 A(1,13,16) 109.5498 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.2943 estimate D2E/DX2 ! ! A23 A(12,13,16) 109.9836 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.4615 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -122.6238 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 57.4166 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 119.6274 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -60.3321 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -2.47 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 177.5705 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -179.32 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -58.6399 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 58.3353 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -62.3448 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 58.3353 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 175.3105 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 60.0 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -179.32 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -62.3448 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -179.8392 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.3267 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.102 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -179.7321 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.8392 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.1173 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.3267 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.7169 estimate D2E/DX2 ! ! D24 D(9,12,13,1) 142.52 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 22.3662 estimate D2E/DX2 ! ! D26 D(9,12,13,16) -95.3826 estimate D2E/DX2 ! ! D27 D(14,12,13,1) -37.4256 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -157.5794 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 84.6719 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068611 0.373206 0.774064 2 1 0 -0.474244 0.370558 1.684117 3 1 0 -2.088202 0.618928 1.051849 4 6 0 -1.021799 -0.996498 0.144257 5 6 0 -0.670607 -1.521873 -1.009696 6 1 0 -1.412822 -1.356350 1.080828 7 1 0 -0.745498 -2.575822 -1.198164 8 1 0 -0.290490 -0.920080 -1.814745 9 6 0 -1.467707 2.763766 -1.946255 10 1 0 -2.010515 2.933969 -2.856381 11 1 0 -1.075606 3.635690 -1.455588 12 6 0 -1.289650 1.554224 -1.460186 13 6 0 -0.510235 1.468043 -0.171767 14 1 0 -1.744327 0.800810 -2.080826 15 1 0 -0.560441 2.424064 0.342994 16 1 0 0.534666 1.266664 -0.383283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 C 2.632781 3.297951 3.292807 1.315660 0.000000 6 H 1.789958 2.055990 2.087750 1.076828 2.224538 7 H 3.562423 4.130651 4.131809 2.091101 1.073284 8 H 2.996664 3.733838 3.717214 2.092448 1.074592 9 C 3.643376 4.460271 3.738178 4.325351 4.458612 10 H 4.541455 5.435745 4.543095 5.042812 5.006009 11 H 3.951607 4.569516 4.051351 4.900975 5.192620 12 C 2.536835 3.457252 2.796924 3.025253 3.169941 13 C 1.550822 2.156403 2.169842 2.536835 3.109251 14 H 2.964765 3.996627 3.156737 2.950145 2.773996 15 H 2.156403 2.454166 2.468815 3.457252 4.172808 16 H 2.169842 2.468815 3.059183 2.796924 3.101776 6 7 8 9 10 6 H 0.000000 7 H 2.669502 0.000000 8 H 3.135969 1.824469 0.000000 9 C 5.112886 5.439893 3.869607 0.000000 10 H 5.853690 5.891328 4.347089 1.073284 0.000000 11 H 5.609597 6.225602 4.636857 1.074592 1.824469 12 C 3.865664 4.173971 2.691879 1.315660 2.091101 13 C 3.218828 4.178718 2.907025 2.396760 3.406894 14 H 3.841782 3.630206 2.268458 1.986914 2.285324 15 H 3.944931 5.235292 3.988986 2.485798 3.549467 16 H 3.580018 4.131290 2.740769 2.948507 3.920977 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.581963 1.508290 0.000000 14 H 2.979036 1.076828 2.369112 0.000000 15 H 2.228975 2.130687 1.086958 3.148245 0.000000 16 H 3.058611 2.137882 1.084947 2.879667 1.751089 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 -0.750329 1.160651 -0.228003 2 1 0 -1.161763 2.036125 0.267722 3 1 0 -0.518748 1.443675 -1.249461 4 6 0 -1.776146 0.054955 -0.219438 5 6 0 -1.860568 -1.186391 0.208224 6 1 0 -2.418853 0.751525 -0.730588 7 1 0 -2.749922 -1.772107 0.074341 8 1 0 -1.044049 -1.669178 0.713160 9 6 0 2.519967 -0.444146 -0.164876 10 1 0 3.079843 -1.251508 -0.596896 11 1 0 3.093156 0.370200 0.238910 12 6 0 1.204826 -0.452755 -0.128914 13 6 0 0.553308 0.750737 0.505175 14 1 0 0.796562 -1.344997 -0.572516 15 1 0 1.242763 1.590476 0.474075 16 1 0 0.334658 0.547490 1.548244 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7127292 2.1727106 1.7726788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8718504316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723274. 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. SCF Done: E(RHF) = -231.642146233 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0013 ********************************************************************** 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 -- -11.17576 -11.17192 -11.16514 -11.16434 -11.16390 Alpha occ. eigenvalues -- -11.14867 -1.10421 -1.05063 -0.97617 -0.88637 Alpha occ. eigenvalues -- -0.75961 -0.73846 -0.65861 -0.63100 -0.61507 Alpha occ. eigenvalues -- -0.59498 -0.55601 -0.52504 -0.51751 -0.47764 Alpha occ. eigenvalues -- -0.41819 -0.36452 -0.35586 Alpha virt. eigenvalues -- 0.18579 0.19187 0.26614 0.29477 0.31001 Alpha virt. eigenvalues -- 0.31590 0.33721 0.34965 0.36223 0.37719 Alpha virt. eigenvalues -- 0.39084 0.40506 0.45033 0.49388 0.51996 Alpha virt. eigenvalues -- 0.57740 0.61307 0.84596 0.90476 0.92283 Alpha virt. eigenvalues -- 0.98624 1.00630 1.03615 1.05298 1.05870 Alpha virt. eigenvalues -- 1.10164 1.11666 1.12436 1.14530 1.14882 Alpha virt. eigenvalues -- 1.17633 1.22561 1.30737 1.33595 1.34427 Alpha virt. eigenvalues -- 1.36443 1.37443 1.38959 1.40829 1.45020 Alpha virt. eigenvalues -- 1.47416 1.51342 1.55152 1.60814 1.67648 Alpha virt. eigenvalues -- 1.68815 1.80940 1.99496 2.07158 2.28562 Alpha virt. eigenvalues -- 2.57451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.547345 0.393632 0.387200 0.236797 -0.043173 -0.124174 2 H 0.393632 0.501774 -0.027190 -0.051749 0.000144 -0.003100 3 H 0.387200 -0.027190 0.495824 -0.050539 0.000137 -0.001984 4 C 0.236797 -0.051749 -0.050539 5.289991 0.580429 0.388811 5 C -0.043173 0.000144 0.000137 0.580429 5.155949 -0.019033 6 H -0.124174 -0.003100 -0.001984 0.388811 -0.019033 0.512594 7 H 0.002261 -0.000041 -0.000036 -0.052685 0.398253 -0.002931 8 H -0.003182 -0.000058 0.000022 -0.054744 0.399511 0.002047 9 C 0.003355 -0.000064 0.000198 0.000063 0.000132 0.000002 10 H -0.000088 0.000001 -0.000004 0.000003 -0.000002 0.000000 11 H 0.000062 -0.000001 0.000017 -0.000001 -0.000003 0.000000 12 C -0.088104 0.004110 -0.000362 -0.000838 -0.004654 -0.000168 13 C 0.237254 -0.040613 -0.039177 -0.094247 0.000273 0.008698 14 H -0.002647 0.000045 0.000082 0.002029 0.000130 -0.000036 15 H -0.041062 -0.001504 -0.001088 0.004106 -0.000060 -0.000193 16 H -0.043919 -0.001853 0.003062 -0.001629 0.001535 -0.000013 7 8 9 10 11 12 1 C 0.002261 -0.003182 0.003355 -0.000088 0.000062 -0.088104 2 H -0.000041 -0.000058 -0.000064 0.000001 -0.000001 0.004110 3 H -0.000036 0.000022 0.000198 -0.000004 0.000017 -0.000362 4 C -0.052685 -0.054744 0.000063 0.000003 -0.000001 -0.000838 5 C 0.398253 0.399511 0.000132 -0.000002 -0.000003 -0.004654 6 H -0.002931 0.002047 0.000002 0.000000 0.000000 -0.000168 7 H 0.457917 -0.022059 0.000000 0.000000 0.000000 0.000067 8 H -0.022059 0.460039 0.000148 -0.000004 -0.000001 -0.000790 9 C 0.000000 0.000148 5.244601 0.398845 0.401475 0.517871 10 H 0.000000 -0.000004 0.398845 0.475768 -0.022502 -0.053687 11 H 0.000000 -0.000001 0.401475 -0.022502 0.477708 -0.055585 12 C 0.000067 -0.000790 0.517871 -0.053687 -0.055585 5.365816 13 C -0.000067 0.001364 -0.107666 0.003298 -0.002139 0.273122 14 H 0.000071 -0.000734 -0.054501 -0.001779 0.002482 0.400906 15 H 0.000001 -0.000007 -0.001973 0.000201 0.002058 -0.051704 16 H -0.000011 0.000193 -0.001274 -0.000088 0.000356 -0.052003 13 14 15 16 1 C 0.237254 -0.002647 -0.041062 -0.043919 2 H -0.040613 0.000045 -0.001504 -0.001853 3 H -0.039177 0.000082 -0.001088 0.003062 4 C -0.094247 0.002029 0.004106 -0.001629 5 C 0.000273 0.000130 -0.000060 0.001535 6 H 0.008698 -0.000036 -0.000193 -0.000013 7 H -0.000067 0.000071 0.000001 -0.000011 8 H 0.001364 -0.000734 -0.000007 0.000193 9 C -0.107666 -0.054501 -0.001973 -0.001274 10 H 0.003298 -0.001779 0.000201 -0.000088 11 H -0.002139 0.002482 0.002058 0.000356 12 C 0.273122 0.400906 -0.051704 -0.052003 13 C 5.430613 -0.014387 0.398752 0.387150 14 H -0.014387 0.422285 0.001244 0.000318 15 H 0.398752 0.001244 0.496280 -0.024348 16 H 0.387150 0.000318 -0.024348 0.505366 Mulliken charges: 1 1 C -0.461559 2 H 0.226468 3 H 0.233839 4 C -0.195797 5 C -0.469568 6 H 0.239480 7 H 0.219260 8 H 0.218255 9 C -0.401212 10 H 0.200038 11 H 0.196075 12 C -0.253997 13 C -0.442227 14 H 0.244493 15 H 0.219296 16 H 0.227157 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001252 4 C 0.043682 5 C -0.032053 9 C -0.005099 12 C -0.009504 13 C 0.004226 Electronic spatial extent (au): = 727.0532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1165 Y= 0.5360 Z= -0.0662 Tot= 0.5525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6491 YY= -36.0886 ZZ= -40.9935 XY= -0.1722 XZ= 0.6621 YZ= 0.0471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7387 YY= 2.8218 ZZ= -2.0831 XY= -0.1722 XZ= 0.6621 YZ= 0.0471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4034 YYY= -0.4688 ZZZ= 0.6182 XYY= -2.4250 XXY= -0.0665 XXZ= -2.4195 XZZ= -0.1869 YZZ= 1.7198 YYZ= -0.5247 XYZ= 3.9670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -677.3077 YYYY= -229.0277 ZZZZ= -81.1710 XXXY= 6.4227 XXXZ= 4.9850 YYYX= 1.7903 YYYZ= 1.0787 ZZZX= 2.3044 ZZZY= -1.2780 XXYY= -139.6383 XXZZ= -140.1134 YYZZ= -52.8782 XXYZ= 4.7434 YYXZ= -3.6643 ZZXY= -2.7579 N-N= 2.208718504316D+02 E-N=-9.799346076916D+02 KE= 2.313458417915D+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 0.030646949 0.045882681 -0.044570469 2 1 -0.000723628 -0.004403649 -0.000384451 3 1 -0.001243422 -0.002849268 -0.002225146 4 6 -0.016909867 0.013595148 0.048775620 5 6 -0.001662347 0.003499937 0.011808511 6 1 -0.002930333 -0.069982809 -0.020152339 7 1 -0.000028343 0.000039510 0.001598402 8 1 0.000186799 -0.001359209 0.001856502 9 6 -0.005046363 0.009952807 -0.009260671 10 1 0.000324642 0.001286441 -0.001222298 11 1 -0.001569926 0.001310810 -0.001005775 12 6 -0.006640105 0.038393115 -0.013122900 13 6 -0.005105774 -0.016632604 0.013125152 14 1 0.009455713 -0.015385307 0.019356904 15 1 0.000861374 0.000125803 -0.006027566 16 1 0.000384631 -0.003473405 0.001450524 ------------------------------------------------------------------- Cartesian Forces: Max 0.069982809 RMS 0.018555319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094415806 RMS 0.017165973 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01418 0.02144 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31523 0.31523 Eigenvalues --- 0.35167 0.35167 0.35403 0.35403 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63025 0.63025 RFO step: Lambda=-7.71536721D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.06723483 RMS(Int)= 0.00309780 Iteration 2 RMS(Cart)= 0.00359767 RMS(Int)= 0.00015328 Iteration 3 RMS(Cart)= 0.00001994 RMS(Int)= 0.00015252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 -0.00071 0.00000 -0.00091 -0.00091 2.05314 R2 2.05025 -0.00005 0.00000 -0.00006 -0.00006 2.05019 R3 2.85025 0.03024 0.00000 0.04243 0.04243 2.89269 R4 2.93063 0.00635 0.00000 0.00990 0.00990 2.94053 R5 2.48624 -0.01466 0.00000 -0.01141 -0.01141 2.47483 R6 2.03491 0.00692 0.00000 0.00864 0.00864 2.04355 R7 2.02821 -0.00032 0.00000 -0.00039 -0.00039 2.02782 R8 2.03068 -0.00209 0.00000 -0.00259 -0.00259 2.02810 R9 2.02821 0.00108 0.00000 0.00133 0.00133 2.02954 R10 2.03068 0.00003 0.00000 0.00004 0.00004 2.03072 R11 2.48624 0.01663 0.00000 0.01295 0.01295 2.49918 R12 2.85025 0.00832 0.00000 0.01167 0.01167 2.86192 R13 2.03491 -0.00438 0.00000 -0.00547 -0.00547 2.02943 R14 2.05405 -0.00278 0.00000 -0.00357 -0.00357 2.05048 R15 2.05025 0.00073 0.00000 0.00094 0.00094 2.05119 A1 1.87556 0.00512 0.00000 0.00300 0.00253 1.87809 A2 1.90755 -0.01544 0.00000 -0.03398 -0.03435 1.87319 A3 1.89175 -0.00459 0.00000 -0.00249 -0.00213 1.88962 A4 1.91958 -0.01004 0.00000 -0.01758 -0.01778 1.90179 A5 1.91201 -0.01052 0.00000 -0.01696 -0.01689 1.89511 A6 1.95548 0.03439 0.00000 0.06568 0.06577 2.02124 A7 2.39965 -0.04120 0.00000 -0.07634 -0.07634 2.32331 A8 1.49976 0.09442 0.00000 0.20955 0.20955 1.70931 A9 2.38377 -0.05322 0.00000 -0.13321 -0.13321 2.25055 A10 2.12648 -0.00206 0.00000 -0.00477 -0.00478 2.12170 A11 2.12690 0.00110 0.00000 0.00256 0.00256 2.12945 A12 2.02981 0.00095 0.00000 0.00220 0.00219 2.03200 A13 2.02981 -0.00223 0.00000 -0.00517 -0.00517 2.02464 A14 2.12648 0.00021 0.00000 0.00050 0.00050 2.12698 A15 2.12690 0.00201 0.00000 0.00467 0.00467 2.13157 A16 2.02423 0.03087 0.00000 0.05721 0.05721 2.08144 A17 1.95320 0.01111 0.00000 0.03304 0.03304 1.98624 A18 2.30576 -0.04199 0.00000 -0.09025 -0.09025 2.21550 A19 1.95548 0.01072 0.00000 0.02050 0.02050 1.97598 A20 1.89175 0.00230 0.00000 0.00807 0.00819 1.89994 A21 1.91201 -0.00696 0.00000 -0.01389 -0.01397 1.89803 A22 1.90755 -0.00939 0.00000 -0.02444 -0.02447 1.88308 A23 1.91958 0.00136 0.00000 0.00798 0.00801 1.92759 A24 1.87556 0.00159 0.00000 0.00092 0.00094 1.87650 D1 -2.14019 -0.00304 0.00000 -0.00229 -0.00169 -2.14188 D2 1.00211 -0.00368 0.00000 -0.00591 -0.00558 0.99653 D3 2.08789 0.00582 0.00000 0.02461 0.02451 2.11240 D4 -1.05299 0.00519 0.00000 0.02099 0.02062 -1.03237 D5 -0.04311 0.00284 0.00000 0.01382 0.01372 -0.02939 D6 3.09919 0.00221 0.00000 0.01019 0.00983 3.10902 D7 -3.12972 0.00514 0.00000 0.02492 0.02500 -3.10472 D8 -1.02346 0.00169 0.00000 0.01268 0.01286 -1.01060 D9 1.01814 0.00104 0.00000 0.01067 0.01083 1.02898 D10 -1.08812 0.00283 0.00000 0.01771 0.01763 -1.07049 D11 1.01814 -0.00061 0.00000 0.00546 0.00549 1.02363 D12 3.05975 -0.00126 0.00000 0.00345 0.00346 3.06320 D13 1.04720 0.00591 0.00000 0.02782 0.02762 1.07482 D14 -3.12972 0.00246 0.00000 0.01557 0.01548 -3.11424 D15 -1.08812 0.00182 0.00000 0.01356 0.01345 -1.07467 D16 -3.13879 -0.00093 0.00000 -0.00493 -0.00478 3.13962 D17 0.00570 0.00036 0.00000 0.00160 0.00175 0.00746 D18 0.00178 0.00004 0.00000 0.00045 0.00030 0.00208 D19 -3.13692 0.00134 0.00000 0.00699 0.00683 -3.13009 D20 -3.13879 -0.00058 0.00000 -0.00283 -0.00279 -3.14158 D21 0.00205 -0.00081 0.00000 -0.00413 -0.00417 -0.00212 D22 0.00570 -0.00068 0.00000 -0.00334 -0.00330 0.00240 D23 -3.13665 -0.00091 0.00000 -0.00465 -0.00468 -3.14133 D24 2.48744 0.00101 0.00000 -0.00054 -0.00064 2.48680 D25 0.39036 -0.00244 0.00000 -0.00738 -0.00728 0.38308 D26 -1.66474 0.00041 0.00000 0.00137 0.00145 -1.66329 D27 -0.65320 0.00126 0.00000 0.00101 0.00085 -0.65234 D28 -2.75028 -0.00219 0.00000 -0.00583 -0.00579 -2.75607 D29 1.47780 0.00066 0.00000 0.00291 0.00294 1.48075 Item Value Threshold Converged? Maximum Force 0.094416 0.000450 NO RMS Force 0.017166 0.000300 NO Maximum Displacement 0.383266 0.001800 NO RMS Displacement 0.067129 0.001200 NO Predicted change in Energy=-3.440823D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056874 0.373284 0.757311 2 1 0 -0.461374 0.366893 1.666031 3 1 0 -2.073890 0.631325 1.033235 4 6 0 -1.040542 -1.048982 0.191565 5 6 0 -0.672843 -1.549492 -0.961430 6 1 0 -1.437043 -1.559166 1.058704 7 1 0 -0.740459 -2.600996 -1.164552 8 1 0 -0.280903 -0.935096 -1.749279 9 6 0 -1.483353 2.828196 -1.977937 10 1 0 -2.034016 2.976522 -2.888002 11 1 0 -1.100991 3.716065 -1.508595 12 6 0 -1.286962 1.623368 -1.469158 13 6 0 -0.501355 1.482461 -0.182078 14 1 0 -1.726864 0.832007 -2.046704 15 1 0 -0.539810 2.434080 0.337836 16 1 0 0.541190 1.268830 -0.395728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086477 0.000000 3 H 1.084915 1.752302 0.000000 4 C 1.530744 2.124662 2.144679 0.000000 5 C 2.607416 3.258958 3.270716 1.309622 0.000000 6 H 1.992418 2.242873 2.281331 1.081402 2.159870 7 H 3.555281 4.110774 4.129916 2.082751 1.073076 8 H 2.932061 3.659521 3.662084 2.087318 1.073222 9 C 3.700008 4.514528 3.773875 4.464900 4.566658 10 H 4.584753 5.479287 4.569205 5.164824 5.103849 11 H 4.038621 4.658789 4.113764 5.059632 5.311195 12 C 2.563750 3.477030 2.804527 3.155975 3.271387 13 C 1.556061 2.159074 2.162009 2.615060 3.135209 14 H 2.919214 3.949962 3.105917 3.003165 2.821403 15 H 2.165685 2.458356 2.467165 3.521910 4.192212 16 H 2.164557 2.463631 3.047456 2.866887 3.120391 6 7 8 9 10 6 H 0.000000 7 H 2.552158 0.000000 8 H 3.100144 1.824369 0.000000 9 C 5.335942 5.539821 3.957340 0.000000 10 H 6.041964 5.979321 4.435183 1.073988 0.000000 11 H 5.876395 6.336688 4.729035 1.074613 1.822148 12 C 4.067079 4.270446 2.763397 1.322511 2.098150 13 C 3.415633 4.206786 2.889515 2.449578 3.450115 14 H 3.930046 3.679225 2.302589 2.012163 2.324020 15 H 4.155802 5.258272 3.971704 2.531483 3.596238 16 H 3.745175 4.148406 2.713896 3.005625 3.969802 11 12 13 14 15 11 H 0.000000 12 C 2.101314 0.000000 13 C 2.666120 1.514465 0.000000 14 H 2.999845 1.073931 2.324175 0.000000 15 H 2.316834 2.116770 1.085066 3.108338 0.000000 16 H 3.150268 2.149439 1.085442 2.839120 1.750567 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 -0.756353 1.134903 -0.224101 2 1 0 -1.173021 2.011632 0.263921 3 1 0 -0.517188 1.410600 -1.245782 4 6 0 -1.847049 0.060996 -0.240950 5 6 0 -1.904354 -1.163889 0.218923 6 1 0 -2.604973 0.626174 -0.765884 7 1 0 -2.784573 -1.766671 0.103336 8 1 0 -1.080630 -1.615938 0.737513 9 6 0 2.588439 -0.446197 -0.173627 10 1 0 3.131137 -1.265191 -0.607421 11 1 0 3.183239 0.360958 0.213035 12 6 0 1.267152 -0.435742 -0.117719 13 6 0 0.562113 0.749999 0.507216 14 1 0 0.808426 -1.308813 -0.542744 15 1 0 1.240716 1.596078 0.475344 16 1 0 0.337177 0.550750 1.550234 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8847845 2.0517030 1.7047378 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7221196247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche5attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004123 -0.000364 -0.000826 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723216. 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. SCF Done: E(RHF) = -231.673072075 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0019 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 0.015624212 0.015291947 -0.027017192 2 1 -0.001212675 -0.000908734 0.000717773 3 1 -0.001143471 -0.002637414 0.000060781 4 6 -0.013553505 0.021837588 0.039879038 5 6 0.001749557 -0.000713491 0.001048190 6 1 0.001679880 -0.030911670 -0.018100437 7 1 0.000114687 -0.000122937 0.000569430 8 1 0.000191809 -0.000916515 0.000531683 9 6 -0.001347340 -0.000595548 -0.001388091 10 1 0.000475631 -0.000006805 -0.000303466 11 1 -0.000684022 0.000592203 0.000162773 12 6 -0.005240265 0.030508117 -0.010864941 13 6 -0.004765969 -0.017220166 0.003305557 14 1 0.006644587 -0.011568801 0.013155383 15 1 0.001357180 -0.001027994 -0.000811218 16 1 0.000109705 -0.001599780 -0.000945264 ------------------------------------------------------------------- Cartesian Forces: Max 0.039879038 RMS 0.011665301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046728055 RMS 0.008235743 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.09D-02 DEPred=-3.44D-02 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1988D-01 Trust test= 8.99D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00656 0.00657 0.01516 0.01980 Eigenvalues --- 0.03204 0.03204 0.03204 0.03205 0.03769 Eigenvalues --- 0.04013 0.05347 0.05395 0.09411 0.09821 Eigenvalues --- 0.12853 0.13140 0.14968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17417 0.21449 0.21993 Eigenvalues --- 0.22001 0.24760 0.28070 0.31522 0.35146 Eigenvalues --- 0.35166 0.35373 0.35403 0.35540 0.36378 Eigenvalues --- 0.36652 0.36655 0.36811 0.36818 0.38138 Eigenvalues --- 0.63025 0.64806 RFO step: Lambda=-1.15656062D-02 EMin= 2.31293631D-03 Quartic linear search produced a step of 1.08695. Iteration 1 RMS(Cart)= 0.12250623 RMS(Int)= 0.01212762 Iteration 2 RMS(Cart)= 0.01967705 RMS(Int)= 0.00081846 Iteration 3 RMS(Cart)= 0.00044933 RMS(Int)= 0.00072006 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00072006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05314 -0.00006 -0.00099 0.00152 0.00054 2.05368 R2 2.05019 0.00046 -0.00006 0.00272 0.00266 2.05285 R3 2.89269 0.00111 0.04612 -0.08102 -0.03490 2.85778 R4 2.94053 -0.00328 0.01076 -0.04449 -0.03373 2.90680 R5 2.47483 -0.00065 -0.01240 0.02019 0.00779 2.48262 R6 2.04355 -0.00055 0.00940 -0.02067 -0.01127 2.03228 R7 2.02782 0.00001 -0.00043 0.00083 0.00040 2.02822 R8 2.02810 -0.00084 -0.00281 0.00066 -0.00215 2.02595 R9 2.02954 0.00001 0.00145 -0.00265 -0.00120 2.02834 R10 2.03072 0.00032 0.00004 0.00165 0.00170 2.03242 R11 2.49918 0.00081 0.01407 -0.02266 -0.00859 2.49060 R12 2.86192 0.00119 0.01269 -0.01668 -0.00399 2.85793 R13 2.02943 -0.00127 -0.00595 0.00418 -0.00177 2.02766 R14 2.05048 -0.00134 -0.00389 -0.00029 -0.00417 2.04630 R15 2.05119 0.00061 0.00102 0.00151 0.00253 2.05372 A1 1.87809 0.00057 0.00275 -0.01123 -0.00933 1.86876 A2 1.87319 -0.00457 -0.03734 0.02000 -0.01781 1.85538 A3 1.88962 0.00009 -0.00231 0.02065 0.01870 1.90832 A4 1.90179 -0.00294 -0.01933 0.00737 -0.01225 1.88955 A5 1.89511 -0.00158 -0.01836 0.03382 0.01550 1.91061 A6 2.02124 0.00805 0.07149 -0.06812 0.00347 2.02471 A7 2.32331 -0.02020 -0.08298 -0.01399 -0.09710 2.22621 A8 1.70931 0.04673 0.22777 0.05363 0.28120 1.99051 A9 2.25055 -0.02653 -0.14480 -0.03971 -0.18456 2.06599 A10 2.12170 -0.00098 -0.00520 -0.00085 -0.00609 2.11561 A11 2.12945 0.00095 0.00278 0.00550 0.00824 2.13769 A12 2.03200 0.00003 0.00238 -0.00472 -0.00238 2.02962 A13 2.02464 -0.00035 -0.00562 0.00764 0.00202 2.02665 A14 2.12698 -0.00027 0.00054 -0.00445 -0.00391 2.12306 A15 2.13157 0.00063 0.00508 -0.00318 0.00190 2.13346 A16 2.08144 0.01651 0.06218 0.02273 0.08489 2.16633 A17 1.98624 0.01071 0.03591 0.07515 0.11105 2.09728 A18 2.21550 -0.02722 -0.09810 -0.09789 -0.19600 2.01951 A19 1.97598 0.00330 0.02229 -0.01424 0.00796 1.98393 A20 1.89994 -0.00042 0.00890 -0.02884 -0.01979 1.88014 A21 1.89803 -0.00140 -0.01519 0.02456 0.00920 1.90724 A22 1.88308 -0.00231 -0.02659 0.02122 -0.00541 1.87767 A23 1.92759 0.00017 0.00871 -0.00324 0.00537 1.93295 A24 1.87650 0.00055 0.00102 0.00045 0.00156 1.87806 D1 -2.14188 -0.00014 -0.00184 0.09362 0.09386 -2.04803 D2 0.99653 -0.00081 -0.00607 0.07012 0.06322 1.05975 D3 2.11240 0.00317 0.02664 0.09229 0.12001 2.23242 D4 -1.03237 0.00249 0.02242 0.06879 0.08938 -0.94299 D5 -0.02939 0.00181 0.01492 0.09066 0.10679 0.07740 D6 3.10902 0.00114 0.01069 0.06716 0.07615 -3.09801 D7 -3.10472 0.00229 0.02718 0.11404 0.14129 -2.96343 D8 -1.01060 0.00120 0.01398 0.11174 0.12590 -0.88470 D9 1.02898 0.00084 0.01178 0.10994 0.12182 1.15080 D10 -1.07049 0.00216 0.01916 0.13007 0.14920 -0.92130 D11 1.02363 0.00107 0.00596 0.12777 0.13380 1.15743 D12 3.06320 0.00071 0.00376 0.12597 0.12972 -3.09026 D13 1.07482 0.00276 0.03003 0.11803 0.14788 1.22270 D14 -3.11424 0.00167 0.01683 0.11573 0.13248 -2.98176 D15 -1.07467 0.00131 0.01462 0.11393 0.12841 -0.94626 D16 3.13962 -0.00065 -0.00519 -0.01977 -0.02285 3.11678 D17 0.00746 0.00005 0.00191 -0.01080 -0.00678 0.00068 D18 0.00208 0.00009 0.00032 0.00999 0.00820 0.01028 D19 -3.13009 0.00079 0.00742 0.01896 0.02427 -3.10582 D20 -3.14158 -0.00038 -0.00303 -0.00621 -0.00872 3.13289 D21 -0.00212 -0.00059 -0.00453 -0.01391 -0.01897 -0.02109 D22 0.00240 -0.00051 -0.00359 -0.01047 -0.01354 -0.01114 D23 -3.14133 -0.00072 -0.00509 -0.01817 -0.02379 3.11806 D24 2.48680 -0.00063 -0.00070 -0.04731 -0.04780 2.43900 D25 0.38308 -0.00059 -0.00792 -0.01674 -0.02422 0.35886 D26 -1.66329 0.00001 0.00157 -0.02791 -0.02588 -1.68918 D27 -0.65234 -0.00045 0.00093 -0.03876 -0.03836 -0.69070 D28 -2.75607 -0.00040 -0.00629 -0.00819 -0.01478 -2.77084 D29 1.48075 0.00020 0.00320 -0.01936 -0.01644 1.46430 Item Value Threshold Converged? Maximum Force 0.046728 0.000450 NO RMS Force 0.008236 0.000300 NO Maximum Displacement 0.356071 0.001800 NO RMS Displacement 0.129775 0.001200 NO Predicted change in Energy=-1.375161D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077463 0.392555 0.727116 2 1 0 -0.505761 0.388638 1.651342 3 1 0 -2.092867 0.683014 0.981447 4 6 0 -1.102357 -1.037944 0.237193 5 6 0 -0.598881 -1.510400 -0.880493 6 1 0 -1.567638 -1.726817 0.919494 7 1 0 -0.655344 -2.555571 -1.117939 8 1 0 -0.092478 -0.888528 -1.591969 9 6 0 -1.521385 2.884056 -1.983822 10 1 0 -2.133023 3.025171 -2.854495 11 1 0 -1.076272 3.770948 -1.569072 12 6 0 -1.333136 1.690674 -1.457099 13 6 0 -0.475439 1.426299 -0.239858 14 1 0 -1.810967 0.830750 -1.885496 15 1 0 -0.373830 2.360683 0.297898 16 1 0 0.520754 1.105771 -0.533030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086762 0.000000 3 H 1.086322 1.747662 0.000000 4 C 1.512274 2.095443 2.120547 0.000000 5 C 2.536668 3.166261 3.241894 1.313745 0.000000 6 H 2.183808 2.477566 2.467182 1.075438 2.055549 7 H 3.503407 4.044707 4.118534 2.083121 1.073290 8 H 2.826574 3.510131 3.618531 2.094759 1.072085 9 C 3.708616 4.524713 3.736843 4.526652 4.623807 10 H 4.568677 5.468259 4.494637 5.208619 5.178965 11 H 4.084853 4.704952 4.132064 5.136995 5.347400 12 C 2.553679 3.470195 2.745738 3.220130 3.334438 13 C 1.538212 2.157382 2.158733 2.587102 3.008297 14 H 2.748778 3.795820 2.884554 2.915468 2.821376 15 H 2.133742 2.395449 2.497379 3.476364 4.052719 16 H 2.156605 2.517836 3.050145 2.797008 2.866821 6 7 8 9 10 6 H 0.000000 7 H 2.381228 0.000000 8 H 3.030886 1.822239 0.000000 9 C 5.448994 5.575780 4.053111 0.000000 10 H 6.094591 6.028585 4.590733 1.073352 0.000000 11 H 6.054736 6.356536 4.762257 1.075510 1.823518 12 C 4.169224 4.313354 2.865258 1.317967 2.091272 13 C 3.532581 4.081504 2.708004 2.502093 3.484294 14 H 3.803725 3.659477 2.448525 2.075955 2.420364 15 H 4.303395 5.123806 3.769366 2.607116 3.670679 16 H 3.807199 3.889826 2.339793 3.072040 4.014452 11 12 13 14 15 11 H 0.000000 12 C 2.099062 0.000000 13 C 2.761375 1.512354 0.000000 14 H 3.047075 1.072994 2.201462 0.000000 15 H 2.442919 2.109312 1.082857 3.028740 0.000000 16 H 3.275217 2.152422 1.086780 2.709562 1.750864 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 -0.747671 1.100255 -0.214964 2 1 0 -1.180286 1.974535 0.264130 3 1 0 -0.463571 1.395700 -1.220993 4 6 0 -1.858165 0.078783 -0.316805 5 6 0 -1.910150 -1.106412 0.247584 6 1 0 -2.699790 0.403330 -0.902384 7 1 0 -2.764266 -1.744467 0.123802 8 1 0 -1.123040 -1.482277 0.870922 9 6 0 2.640256 -0.407978 -0.183209 10 1 0 3.181753 -1.180507 -0.695132 11 1 0 3.235012 0.349503 0.295550 12 6 0 1.322805 -0.393103 -0.149490 13 6 0 0.504241 0.660248 0.562985 14 1 0 0.761832 -1.154012 -0.657074 15 1 0 1.134290 1.531211 0.693525 16 1 0 0.210170 0.316227 1.551045 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3138986 1.9873200 1.7114919 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3543478788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche5attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.010877 0.003775 -0.003340 Ang= -1.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723173. 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. SCF Done: E(RHF) = -231.688431426 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.001032465 -0.004894112 -0.000636588 2 1 -0.000251320 0.003410313 0.001044781 3 1 0.000316160 0.001350903 0.000591647 4 6 -0.001152886 -0.001211226 0.001301176 5 6 0.003570536 -0.000674749 -0.002075766 6 1 -0.002127859 -0.000194574 0.000499795 7 1 0.000095538 0.000065321 -0.000275001 8 1 -0.000494887 -0.000308277 -0.001397668 9 6 -0.000631721 -0.001961836 0.000578566 10 1 -0.000278711 -0.000033006 0.000054737 11 1 0.000362228 -0.000745637 -0.000042591 12 6 -0.001080334 0.000370003 0.000164275 13 6 0.000171818 0.003847976 0.002172655 14 1 -0.000233474 -0.000099936 -0.002311746 15 1 0.003741211 0.001075058 0.000973872 16 1 -0.000973834 0.000003779 -0.000642144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004894112 RMS 0.001573180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004734380 RMS 0.001314416 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.54D-02 DEPred=-1.38D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-01 DXNew= 8.4853D-01 1.9185D+00 Trust test= 1.12D+00 RLast= 6.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00653 0.00658 0.01725 0.01728 Eigenvalues --- 0.03203 0.03204 0.03205 0.03213 0.03722 Eigenvalues --- 0.03971 0.05253 0.05421 0.09473 0.09967 Eigenvalues --- 0.12808 0.13164 0.14306 0.16000 0.16000 Eigenvalues --- 0.16000 0.16059 0.16703 0.21196 0.22001 Eigenvalues --- 0.22192 0.24539 0.27990 0.31526 0.34973 Eigenvalues --- 0.35169 0.35256 0.35408 0.35426 0.36399 Eigenvalues --- 0.36652 0.36661 0.36808 0.36818 0.37425 Eigenvalues --- 0.63036 0.64990 RFO step: Lambda=-1.58894584D-03 EMin= 2.36683283D-03 Quartic linear search produced a step of -0.00674. Iteration 1 RMS(Cart)= 0.09674681 RMS(Int)= 0.00298282 Iteration 2 RMS(Cart)= 0.00416183 RMS(Int)= 0.00007086 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00007073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05368 0.00074 0.00000 0.00209 0.00209 2.05577 R2 2.05285 0.00020 -0.00002 0.00058 0.00056 2.05341 R3 2.85778 0.00283 0.00024 0.00775 0.00799 2.86577 R4 2.90680 0.00148 0.00023 0.00485 0.00508 2.91188 R5 2.48262 0.00473 -0.00005 0.00767 0.00761 2.49023 R6 2.03228 0.00136 0.00008 0.00343 0.00350 2.03579 R7 2.02822 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R8 2.02595 0.00051 0.00001 0.00142 0.00143 2.02738 R9 2.02834 0.00011 0.00001 0.00026 0.00027 2.02861 R10 2.03242 -0.00048 -0.00001 -0.00128 -0.00129 2.03113 R11 2.49060 -0.00264 0.00006 -0.00444 -0.00439 2.48621 R12 2.85793 0.00188 0.00003 0.00557 0.00560 2.86354 R13 2.02766 0.00111 0.00001 0.00308 0.00309 2.03076 R14 2.04630 0.00176 0.00003 0.00495 0.00498 2.05129 R15 2.05372 -0.00072 -0.00002 -0.00200 -0.00201 2.05170 A1 1.86876 -0.00054 0.00006 -0.01293 -0.01318 1.85558 A2 1.85538 0.00206 0.00012 0.02413 0.02424 1.87962 A3 1.90832 -0.00123 -0.00013 -0.00983 -0.01007 1.89825 A4 1.88955 0.00129 0.00008 0.01188 0.01196 1.90150 A5 1.91061 -0.00105 -0.00010 -0.01359 -0.01375 1.89686 A6 2.02471 -0.00047 -0.00002 0.00011 0.00012 2.02483 A7 2.22621 -0.00048 0.00065 -0.00129 -0.00064 2.22557 A8 1.99051 -0.00033 -0.00190 -0.00394 -0.00585 1.98466 A9 2.06599 0.00081 0.00124 0.00547 0.00671 2.07270 A10 2.11561 -0.00026 0.00004 -0.00142 -0.00148 2.11413 A11 2.13769 0.00114 -0.00006 0.00711 0.00696 2.14465 A12 2.02962 -0.00086 0.00002 -0.00513 -0.00522 2.02440 A13 2.02665 0.00042 -0.00001 0.00264 0.00262 2.02928 A14 2.12306 0.00025 0.00003 0.00151 0.00153 2.12460 A15 2.13346 -0.00067 -0.00001 -0.00414 -0.00415 2.12931 A16 2.16633 -0.00006 -0.00057 -0.00076 -0.00134 2.16499 A17 2.09728 -0.00165 -0.00075 -0.00981 -0.01057 2.08672 A18 2.01951 0.00171 0.00132 0.01066 0.01197 2.03148 A19 1.98393 -0.00419 -0.00005 -0.01792 -0.01808 1.96585 A20 1.88014 0.00155 0.00013 0.01646 0.01665 1.89680 A21 1.90724 0.00137 -0.00006 -0.00169 -0.00198 1.90526 A22 1.87767 0.00228 0.00004 0.02417 0.02429 1.90196 A23 1.93295 0.00056 -0.00004 -0.00896 -0.00917 1.92378 A24 1.87806 -0.00143 -0.00001 -0.01071 -0.01065 1.86741 D1 -2.04803 0.00092 -0.00063 0.06507 0.06446 -1.98357 D2 1.05975 0.00110 -0.00043 0.07399 0.07357 1.13332 D3 2.23242 -0.00010 -0.00081 0.06235 0.06149 2.29391 D4 -0.94299 0.00009 -0.00060 0.07126 0.07061 -0.87239 D5 0.07740 0.00059 -0.00072 0.07072 0.07004 0.14744 D6 -3.09801 0.00078 -0.00051 0.07963 0.07916 -3.01886 D7 -2.96343 0.00075 -0.00095 0.12751 0.12651 -2.83691 D8 -0.88470 0.00210 -0.00085 0.15799 0.15706 -0.72764 D9 1.15080 0.00199 -0.00082 0.15347 0.15254 1.30334 D10 -0.92130 -0.00121 -0.00101 0.09845 0.09755 -0.82375 D11 1.15743 0.00013 -0.00090 0.12894 0.12809 1.28552 D12 -3.09026 0.00002 -0.00087 0.12441 0.12357 -2.96669 D13 1.22270 -0.00068 -0.00100 0.10340 0.10245 1.32515 D14 -2.98176 0.00066 -0.00089 0.13388 0.13300 -2.84876 D15 -0.94626 0.00055 -0.00087 0.12936 0.12848 -0.81778 D16 3.11678 0.00014 0.00015 0.00602 0.00618 3.12296 D17 0.00068 -0.00080 0.00005 -0.02118 -0.02113 -0.02046 D18 0.01028 -0.00003 -0.00006 -0.00306 -0.00312 0.00716 D19 -3.10582 -0.00097 -0.00016 -0.03027 -0.03043 -3.13625 D20 3.13289 0.00011 0.00006 0.00124 0.00133 3.13422 D21 -0.02109 0.00032 0.00013 0.01112 0.01122 -0.00988 D22 -0.01114 0.00025 0.00009 0.00521 0.00534 -0.00580 D23 3.11806 0.00046 0.00016 0.01509 0.01522 3.13329 D24 2.43900 0.00031 0.00032 -0.02503 -0.02477 2.41423 D25 0.35886 -0.00062 0.00016 -0.05112 -0.05094 0.30792 D26 -1.68918 -0.00056 0.00017 -0.04755 -0.04726 -1.73644 D27 -0.69070 0.00014 0.00026 -0.03438 -0.03423 -0.72493 D28 -2.77084 -0.00080 0.00010 -0.06047 -0.06040 -2.83124 D29 1.46430 -0.00073 0.00011 -0.05690 -0.05672 1.40759 Item Value Threshold Converged? Maximum Force 0.004734 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.289197 0.001800 NO RMS Displacement 0.097181 0.001200 NO Predicted change in Energy=-9.535100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097857 0.393058 0.691081 2 1 0 -0.559589 0.439109 1.635328 3 1 0 -2.117505 0.701367 0.905572 4 6 0 -1.106288 -1.053335 0.235394 5 6 0 -0.508566 -1.565204 -0.821604 6 1 0 -1.656857 -1.710032 0.888217 7 1 0 -0.569212 -2.614364 -1.039597 8 1 0 0.060558 -0.973638 -1.512355 9 6 0 -1.552316 2.936680 -1.944089 10 1 0 -2.201385 3.121250 -2.778973 11 1 0 -1.051424 3.793896 -1.532333 12 6 0 -1.380284 1.727289 -1.455516 13 6 0 -0.471228 1.405986 -0.286513 14 1 0 -1.906927 0.898942 -1.892917 15 1 0 -0.254058 2.322015 0.253881 16 1 0 0.476850 1.016280 -0.644354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087868 0.000000 3 H 1.086620 1.740238 0.000000 4 C 1.516501 2.118037 2.133231 0.000000 5 C 2.543673 3.171181 3.272486 1.317773 0.000000 6 H 2.185025 2.526060 2.455065 1.077291 2.064712 7 H 3.509886 4.059435 4.144269 2.085873 1.073283 8 H 2.839879 3.505473 3.660051 2.102976 1.072842 9 C 3.690618 4.476114 3.665601 4.568293 4.755664 10 H 4.549953 5.419910 4.408939 5.264295 5.353483 11 H 4.063425 4.640105 4.079663 5.159798 5.433212 12 C 2.543190 3.447646 2.677825 3.265902 3.464426 13 C 1.540900 2.153167 2.151228 2.593057 3.019220 14 H 2.754552 3.804639 2.813347 2.997017 3.029049 15 H 2.150352 2.355224 2.554142 3.481325 4.041277 16 H 2.156732 2.569880 3.038441 2.750198 2.768849 6 7 8 9 10 6 H 0.000000 7 H 2.391078 0.000000 8 H 3.042127 1.819916 0.000000 9 C 5.442868 5.709526 4.251863 0.000000 10 H 6.089834 6.211818 4.846526 1.073493 0.000000 11 H 6.043082 6.445240 4.895537 1.074828 1.824547 12 C 4.169503 4.436302 3.061741 1.315646 2.090185 13 C 3.534866 4.091449 2.729120 2.501866 3.485388 14 H 3.821516 3.854991 2.742696 2.068996 2.410489 15 H 4.315974 5.112753 3.752320 2.625711 3.691756 16 H 3.786061 3.798953 2.210543 3.081357 4.020005 11 12 13 14 15 11 H 0.000000 12 C 2.094019 0.000000 13 C 2.755143 1.515318 0.000000 14 H 3.040176 1.074630 2.213337 0.000000 15 H 2.448017 2.131695 1.085494 3.060369 0.000000 16 H 3.292306 2.147665 1.085714 2.693524 1.745278 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 -0.708795 1.084812 -0.202653 2 1 0 -1.093275 1.984362 0.273204 3 1 0 -0.370043 1.383255 -1.191047 4 6 0 -1.862973 0.112298 -0.350509 5 6 0 -2.015485 -1.049689 0.252031 6 1 0 -2.636644 0.456193 -1.016636 7 1 0 -2.887647 -1.652004 0.083254 8 1 0 -1.289785 -1.453148 0.931420 9 6 0 2.674411 -0.389640 -0.178736 10 1 0 3.244154 -1.102101 -0.744581 11 1 0 3.238814 0.326125 0.390811 12 6 0 1.358786 -0.395908 -0.182841 13 6 0 0.503347 0.577727 0.602300 14 1 0 0.833937 -1.124817 -0.772805 15 1 0 1.111375 1.429999 0.889062 16 1 0 0.153370 0.114540 1.519769 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5890795 1.9088189 1.6851792 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4993746320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche5attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.016282 0.005121 0.007623 Ang= -2.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723189. 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. SCF Done: E(RHF) = -231.688943658 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 -0.000016773 -0.000307844 0.000992381 2 1 -0.000093765 -0.000445156 0.000097369 3 1 -0.000058192 -0.000674252 0.000219014 4 6 -0.000414436 0.000260457 -0.000326408 5 6 -0.000920596 0.001510486 0.000846165 6 1 -0.000042975 -0.000250503 -0.000673030 7 1 0.000138348 -0.000074651 0.000183161 8 1 -0.000254301 -0.000071657 -0.000039026 9 6 -0.000801525 0.000893684 -0.000445172 10 1 -0.000075255 0.000102536 0.000093605 11 1 -0.000050900 0.000065419 0.000015096 12 6 0.001391745 -0.000274654 0.001124407 13 6 0.000153066 0.000649500 -0.000982609 14 1 0.000947179 -0.001404151 0.000047691 15 1 0.000180759 -0.000386654 -0.000895517 16 1 -0.000082377 0.000407438 -0.000257128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510486 RMS 0.000596754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002099522 RMS 0.000787639 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -5.12D-04 DEPred=-9.54D-04 R= 5.37D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 1.4270D+00 1.3346D+00 Trust test= 5.37D-01 RLast= 4.45D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.00515 0.00856 0.01706 0.01730 Eigenvalues --- 0.03043 0.03204 0.03205 0.03214 0.03572 Eigenvalues --- 0.03873 0.05282 0.05401 0.09299 0.09798 Eigenvalues --- 0.12817 0.13197 0.14744 0.15975 0.16000 Eigenvalues --- 0.16000 0.16103 0.16693 0.20107 0.21874 Eigenvalues --- 0.22035 0.23997 0.28076 0.31732 0.35127 Eigenvalues --- 0.35238 0.35348 0.35388 0.35428 0.36294 Eigenvalues --- 0.36653 0.36666 0.36811 0.36818 0.37792 Eigenvalues --- 0.63050 0.65525 RFO step: Lambda=-6.61954282D-04 EMin= 4.39289604D-03 Quartic linear search produced a step of -0.25427. Iteration 1 RMS(Cart)= 0.08214711 RMS(Int)= 0.00227047 Iteration 2 RMS(Cart)= 0.00351542 RMS(Int)= 0.00003237 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00003229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05577 0.00002 -0.00053 0.00167 0.00114 2.05691 R2 2.05341 -0.00009 -0.00014 0.00030 0.00016 2.05357 R3 2.86577 -0.00130 -0.00203 0.00410 0.00207 2.86784 R4 2.91188 0.00154 -0.00129 0.00783 0.00653 2.91841 R5 2.49023 -0.00179 -0.00194 0.00361 0.00168 2.49191 R6 2.03579 -0.00023 -0.00089 0.00238 0.00149 2.03727 R7 2.02821 0.00003 0.00000 0.00004 0.00004 2.02825 R8 2.02738 -0.00015 -0.00036 0.00068 0.00032 2.02770 R9 2.02861 -0.00001 -0.00007 0.00022 0.00015 2.02876 R10 2.03113 0.00003 0.00033 -0.00091 -0.00058 2.03055 R11 2.48621 0.00122 0.00112 -0.00170 -0.00058 2.48563 R12 2.86354 -0.00162 -0.00142 0.00094 -0.00048 2.86305 R13 2.03076 0.00060 -0.00079 0.00342 0.00264 2.03340 R14 2.05129 -0.00074 -0.00127 0.00215 0.00089 2.05217 R15 2.05170 -0.00013 0.00051 -0.00178 -0.00127 2.05043 A1 1.85558 -0.00030 0.00335 -0.00950 -0.00606 1.84952 A2 1.87962 0.00082 -0.00616 0.02333 0.01717 1.89679 A3 1.89825 0.00064 0.00256 -0.00120 0.00136 1.89961 A4 1.90150 -0.00053 -0.00304 -0.00074 -0.00381 1.89769 A5 1.89686 0.00114 0.00350 -0.00853 -0.00505 1.89181 A6 2.02483 -0.00168 -0.00003 -0.00381 -0.00389 2.02094 A7 2.22557 -0.00129 0.00016 -0.00966 -0.00952 2.21605 A8 1.98466 0.00124 0.00149 0.01372 0.01518 1.99985 A9 2.07270 0.00006 -0.00171 -0.00371 -0.00544 2.06726 A10 2.11413 -0.00013 0.00038 -0.00214 -0.00177 2.11236 A11 2.14465 0.00009 -0.00177 0.00611 0.00434 2.14899 A12 2.02440 0.00004 0.00133 -0.00399 -0.00267 2.02174 A13 2.02928 -0.00009 -0.00067 0.00149 0.00082 2.03010 A14 2.12460 0.00008 -0.00039 0.00153 0.00115 2.12574 A15 2.12931 0.00001 0.00106 -0.00302 -0.00196 2.12735 A16 2.16499 0.00155 0.00034 0.00804 0.00838 2.17337 A17 2.08672 0.00055 0.00269 -0.00136 0.00133 2.08804 A18 2.03148 -0.00210 -0.00304 -0.00666 -0.00970 2.02177 A19 1.96585 -0.00192 0.00460 -0.02004 -0.01547 1.95039 A20 1.89680 0.00056 -0.00423 0.01735 0.01313 1.90993 A21 1.90526 0.00129 0.00050 0.00278 0.00316 1.90842 A22 1.90196 0.00094 -0.00618 0.02353 0.01740 1.91936 A23 1.92378 -0.00033 0.00233 -0.01341 -0.01110 1.91269 A24 1.86741 -0.00047 0.00271 -0.00925 -0.00653 1.86087 D1 -1.98357 -0.00046 -0.01639 0.02355 0.00710 -1.97647 D2 1.13332 -0.00019 -0.01871 0.04096 0.02226 1.15558 D3 2.29391 -0.00026 -0.01564 0.02280 0.00715 2.30106 D4 -0.87239 0.00000 -0.01795 0.04020 0.02231 -0.85008 D5 0.14744 -0.00013 -0.01781 0.03749 0.01965 0.16708 D6 -3.01886 0.00014 -0.02013 0.05490 0.03480 -2.98405 D7 -2.83691 -0.00094 -0.03217 -0.04907 -0.08122 -2.91813 D8 -0.72764 -0.00061 -0.03993 -0.02037 -0.06031 -0.78795 D9 1.30334 -0.00014 -0.03879 -0.02024 -0.05899 1.24434 D10 -0.82375 -0.00034 -0.02480 -0.06553 -0.09035 -0.91410 D11 1.28552 0.00000 -0.03257 -0.03683 -0.06944 1.21608 D12 -2.96669 0.00046 -0.03142 -0.03670 -0.06813 -3.03481 D13 1.32515 -0.00135 -0.02605 -0.07612 -0.10216 1.22299 D14 -2.84876 -0.00101 -0.03382 -0.04742 -0.08125 -2.93001 D15 -0.81778 -0.00055 -0.03267 -0.04729 -0.07993 -0.89772 D16 3.12296 -0.00005 -0.00157 0.00573 0.00411 3.12707 D17 -0.02046 -0.00004 0.00537 -0.01487 -0.00955 -0.03001 D18 0.00716 -0.00034 0.00079 -0.01266 -0.01182 -0.00465 D19 -3.13625 -0.00033 0.00774 -0.03326 -0.02548 3.12146 D20 3.13422 0.00011 -0.00034 0.00314 0.00278 3.13700 D21 -0.00988 0.00012 -0.00285 0.01111 0.00828 -0.00160 D22 -0.00580 -0.00006 -0.00136 0.00243 0.00105 -0.00475 D23 3.13329 -0.00004 -0.00387 0.01040 0.00655 3.13984 D24 2.41423 -0.00050 0.00630 -0.06783 -0.06160 2.35263 D25 0.30792 -0.00061 0.01295 -0.09297 -0.08004 0.22788 D26 -1.73644 -0.00041 0.01202 -0.08794 -0.07588 -1.81231 D27 -0.72493 -0.00051 0.00870 -0.07558 -0.06692 -0.79185 D28 -2.83124 -0.00062 0.01536 -0.10072 -0.08536 -2.91660 D29 1.40759 -0.00042 0.01442 -0.09569 -0.08120 1.32639 Item Value Threshold Converged? Maximum Force 0.002100 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.308289 0.001800 NO RMS Displacement 0.083505 0.001200 NO Predicted change in Energy=-4.077178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070027 0.406949 0.718374 2 1 0 -0.520220 0.425325 1.657596 3 1 0 -2.076415 0.742178 0.954447 4 6 0 -1.137378 -1.025799 0.222597 5 6 0 -0.561214 -1.519729 -0.855799 6 1 0 -1.718539 -1.688375 0.843484 7 1 0 -0.662153 -2.557355 -1.111003 8 1 0 0.018386 -0.925229 -1.535494 9 6 0 -1.579592 2.875954 -1.944613 10 1 0 -2.210669 3.008700 -2.802912 11 1 0 -1.174602 3.770452 -1.508209 12 6 0 -1.317389 1.683655 -1.454933 13 6 0 -0.432601 1.424727 -0.252635 14 1 0 -1.743788 0.811951 -1.919852 15 1 0 -0.240631 2.354942 0.273826 16 1 0 0.530743 1.050953 -0.583657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088469 0.000000 3 H 1.086703 1.736823 0.000000 4 C 1.517596 2.132105 2.131464 0.000000 5 C 2.539488 3.178376 3.269410 1.318662 0.000000 6 H 2.196953 2.562513 2.459263 1.078079 2.062863 7 H 3.507146 4.072059 4.141634 2.085663 1.073305 8 H 2.835360 3.508550 3.656261 2.106369 1.073011 9 C 3.667034 4.483721 3.633783 4.485089 4.641620 10 H 4.524337 5.424719 4.390090 5.155855 5.197944 11 H 4.035066 4.651925 4.006043 5.099127 5.365435 12 C 2.532673 3.450611 2.695851 3.191811 3.345510 13 C 1.544358 2.157653 2.150591 2.593769 3.008350 14 H 2.752856 3.800623 2.894323 2.887066 2.822663 15 H 2.163377 2.390902 2.536603 3.498027 4.048691 16 H 2.161595 2.553263 3.042758 2.783087 2.806214 6 7 8 9 10 6 H 0.000000 7 H 2.385602 0.000000 8 H 3.042834 1.818560 0.000000 9 C 5.350316 5.572920 4.143658 0.000000 10 H 5.966649 6.020085 4.695831 1.073572 0.000000 11 H 5.968678 6.360936 4.844934 1.074520 1.824817 12 C 4.100516 4.305089 2.932075 1.315337 2.090631 13 C 3.542106 4.080007 2.715034 2.506878 3.489184 14 H 3.726700 3.629931 2.504154 2.070671 2.413188 15 H 4.342480 5.121142 3.755030 2.643055 3.711437 16 H 3.820984 3.836792 2.252509 3.104246 4.034006 11 12 13 14 15 11 H 0.000000 12 C 2.092354 0.000000 13 C 2.762147 1.515063 0.000000 14 H 3.040748 1.076026 2.207785 0.000000 15 H 2.460003 2.144445 1.085962 3.074496 0.000000 16 H 3.340460 2.138932 1.085041 2.648779 1.740886 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 -0.715487 1.102961 -0.218418 2 1 0 -1.124867 2.005668 0.231349 3 1 0 -0.371208 1.391590 -1.207908 4 6 0 -1.831481 0.085519 -0.368313 5 6 0 -1.946858 -1.064372 0.266751 6 1 0 -2.601363 0.364335 -1.069596 7 1 0 -2.787978 -1.708814 0.095877 8 1 0 -1.216811 -1.423840 0.966156 9 6 0 2.623227 -0.413656 -0.218556 10 1 0 3.150575 -1.187899 -0.742969 11 1 0 3.226017 0.359426 0.221422 12 6 0 1.311531 -0.412325 -0.120762 13 6 0 0.505855 0.643863 0.607776 14 1 0 0.743163 -1.203999 -0.576880 15 1 0 1.133990 1.501171 0.830896 16 1 0 0.167763 0.250428 1.560780 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2438805 1.9892374 1.7312153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2814392068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche5attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.017646 -0.002371 -0.001658 Ang= 2.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723203. 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. SCF Done: E(RHF) = -231.689156043 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0019 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 -0.000958382 0.001744934 0.001761760 2 1 0.000327538 -0.001809149 -0.000715764 3 1 -0.000265821 -0.000513320 -0.000260070 4 6 0.001367800 0.000303483 -0.001627746 5 6 -0.001583527 0.000503507 0.001132236 6 1 0.000983853 0.001156794 0.000280746 7 1 0.000067821 -0.000195325 0.000114716 8 1 0.000615486 -0.000212362 0.001101647 9 6 -0.000535346 0.001236592 0.000211218 10 1 0.000094143 -0.000001778 0.000048620 11 1 -0.000157940 0.000443639 0.000018212 12 6 0.000850827 -0.000065713 0.000369400 13 6 -0.000372148 -0.001669459 -0.002741016 14 1 0.000631238 0.000810706 0.000800465 15 1 -0.001789203 -0.000786646 -0.000691987 16 1 0.000723659 -0.000945905 0.000197564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741016 RMS 0.000967658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003151542 RMS 0.000954447 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.12D-04 DEPred=-4.08D-04 R= 5.21D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 2.2445D+00 9.2314D-01 Trust test= 5.21D-01 RLast= 3.08D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00309 0.00474 0.00891 0.01722 0.01797 Eigenvalues --- 0.03193 0.03204 0.03211 0.03303 0.03801 Eigenvalues --- 0.05046 0.05378 0.05654 0.09271 0.10332 Eigenvalues --- 0.12836 0.13695 0.14939 0.15982 0.16000 Eigenvalues --- 0.16007 0.16158 0.16909 0.21822 0.21846 Eigenvalues --- 0.23032 0.25342 0.28227 0.31744 0.35140 Eigenvalues --- 0.35246 0.35370 0.35424 0.35700 0.36608 Eigenvalues --- 0.36652 0.36810 0.36812 0.36979 0.38632 Eigenvalues --- 0.63086 0.66905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.34351275D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64971 0.35029 Iteration 1 RMS(Cart)= 0.05107471 RMS(Int)= 0.00068473 Iteration 2 RMS(Cart)= 0.00110785 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05691 -0.00048 -0.00040 -0.00004 -0.00044 2.05647 R2 2.05357 0.00003 -0.00006 0.00010 0.00004 2.05362 R3 2.86784 -0.00186 -0.00073 -0.00240 -0.00313 2.86471 R4 2.91841 0.00025 -0.00229 0.00567 0.00338 2.92179 R5 2.49191 -0.00235 -0.00059 -0.00125 -0.00184 2.49007 R6 2.03727 -0.00108 -0.00052 -0.00074 -0.00126 2.03601 R7 2.02825 0.00016 -0.00002 0.00028 0.00026 2.02852 R8 2.02770 -0.00048 -0.00011 -0.00053 -0.00064 2.02706 R9 2.02876 -0.00009 -0.00005 -0.00005 -0.00010 2.02865 R10 2.03055 0.00032 0.00020 0.00010 0.00031 2.03085 R11 2.48563 0.00154 0.00020 0.00115 0.00135 2.48698 R12 2.86305 -0.00125 0.00017 -0.00312 -0.00295 2.86010 R13 2.03340 -0.00125 -0.00092 -0.00004 -0.00097 2.03243 R14 2.05217 -0.00133 -0.00031 -0.00168 -0.00199 2.05019 R15 2.05043 0.00091 0.00045 0.00058 0.00102 2.05145 A1 1.84952 0.00051 0.00212 0.00038 0.00250 1.85201 A2 1.89679 -0.00203 -0.00601 -0.00041 -0.00642 1.89037 A3 1.89961 0.00078 -0.00048 0.00351 0.00303 1.90265 A4 1.89769 -0.00011 0.00134 -0.00132 0.00002 1.89772 A5 1.89181 -0.00025 0.00177 0.00000 0.00177 1.89358 A6 2.02094 0.00108 0.00136 -0.00197 -0.00060 2.02035 A7 2.21605 0.00144 0.00334 -0.00076 0.00257 2.21862 A8 1.99985 -0.00159 -0.00532 -0.00080 -0.00613 1.99372 A9 2.06726 0.00014 0.00191 0.00152 0.00342 2.07068 A10 2.11236 0.00013 0.00062 -0.00060 0.00000 2.11236 A11 2.14899 -0.00041 -0.00152 0.00135 -0.00019 2.14881 A12 2.02174 0.00029 0.00093 -0.00063 0.00028 2.02202 A13 2.03010 -0.00022 -0.00029 -0.00026 -0.00055 2.02955 A14 2.12574 -0.00019 -0.00040 0.00016 -0.00024 2.12550 A15 2.12735 0.00040 0.00069 0.00010 0.00078 2.12813 A16 2.17337 -0.00028 -0.00293 0.00352 0.00058 2.17394 A17 2.08804 0.00050 -0.00046 0.00101 0.00054 2.08858 A18 2.02177 -0.00022 0.00340 -0.00452 -0.00113 2.02065 A19 1.95039 0.00315 0.00542 -0.00331 0.00210 1.95248 A20 1.90993 -0.00135 -0.00460 -0.00088 -0.00550 1.90443 A21 1.90842 -0.00101 -0.00111 0.00537 0.00430 1.91272 A22 1.91936 -0.00205 -0.00610 -0.00168 -0.00781 1.91155 A23 1.91269 0.00014 0.00389 0.00114 0.00503 1.91772 A24 1.86087 0.00101 0.00229 -0.00046 0.00184 1.86271 D1 -1.97647 0.00033 -0.00249 0.04002 0.03754 -1.93893 D2 1.15558 -0.00020 -0.00780 0.03436 0.02656 1.18214 D3 2.30106 0.00086 -0.00251 0.04049 0.03798 2.33904 D4 -0.85008 0.00034 -0.00782 0.03482 0.02700 -0.82307 D5 0.16708 0.00051 -0.00688 0.04293 0.03605 0.20313 D6 -2.98405 -0.00001 -0.01219 0.03726 0.02507 -2.95898 D7 -2.91813 0.00055 0.02845 0.00320 0.03165 -2.88648 D8 -0.78795 -0.00087 0.02112 -0.00173 0.01940 -0.76855 D9 1.24434 -0.00100 0.02066 0.00027 0.02092 1.26526 D10 -0.91410 0.00143 0.03165 0.00549 0.03715 -0.87696 D11 1.21608 0.00000 0.02432 0.00056 0.02490 1.24098 D12 -3.03481 -0.00013 0.02386 0.00256 0.02642 -3.00840 D13 1.22299 0.00185 0.03579 0.00237 0.03815 1.26114 D14 -2.93001 0.00042 0.02846 -0.00257 0.02590 -2.90411 D15 -0.89772 0.00029 0.02800 -0.00057 0.02742 -0.87030 D16 3.12707 -0.00041 -0.00144 -0.00833 -0.00977 3.11729 D17 -0.03001 0.00069 0.00334 0.00212 0.00546 -0.02454 D18 -0.00465 0.00014 0.00414 -0.00246 0.00168 -0.00298 D19 3.12146 0.00124 0.00892 0.00799 0.01692 3.13837 D20 3.13700 0.00012 -0.00097 0.00682 0.00585 -3.14033 D21 -0.00160 -0.00020 -0.00290 0.00020 -0.00270 -0.00430 D22 -0.00475 0.00001 -0.00037 0.00345 0.00309 -0.00166 D23 3.13984 -0.00030 -0.00229 -0.00316 -0.00546 3.13437 D24 2.35263 -0.00109 0.02158 -0.09230 -0.07069 2.28194 D25 0.22788 -0.00008 0.02804 -0.08779 -0.05975 0.16812 D26 -1.81231 -0.00019 0.02658 -0.08692 -0.06036 -1.87267 D27 -0.79185 -0.00079 0.02344 -0.08590 -0.06244 -0.85429 D28 -2.91660 0.00022 0.02990 -0.08139 -0.05150 -2.96810 D29 1.32639 0.00011 0.02844 -0.08052 -0.05210 1.27429 Item Value Threshold Converged? Maximum Force 0.003152 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.126638 0.001800 NO RMS Displacement 0.051021 0.001200 NO Predicted change in Energy=-2.127898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075240 0.411967 0.694888 2 1 0 -0.531549 0.434080 1.637316 3 1 0 -2.081032 0.757265 0.918776 4 6 0 -1.148466 -1.026117 0.220939 5 6 0 -0.538053 -1.551729 -0.821858 6 1 0 -1.760552 -1.664040 0.836747 7 1 0 -0.642252 -2.593971 -1.056720 8 1 0 0.085400 -0.983068 -1.484094 9 6 0 -1.605090 2.905454 -1.914331 10 1 0 -2.245376 3.059078 -2.762194 11 1 0 -1.218385 3.790684 -1.443410 12 6 0 -1.313547 1.699507 -1.475367 13 6 0 -0.421132 1.410714 -0.287563 14 1 0 -1.726251 0.838560 -1.970521 15 1 0 -0.205285 2.335466 0.237104 16 1 0 0.530720 1.015449 -0.628495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088237 0.000000 3 H 1.086727 1.738289 0.000000 4 C 1.515940 2.125767 2.130049 0.000000 5 C 2.538738 3.160857 3.277506 1.317687 0.000000 6 H 2.190794 2.559974 2.443799 1.077411 2.063514 7 H 3.505890 4.054525 4.147704 2.084905 1.073445 8 H 2.835696 3.483121 3.673687 2.105093 1.072673 9 C 3.647772 4.458068 3.587162 4.497236 4.711533 10 H 4.508640 5.402176 4.344525 5.176014 5.285774 11 H 4.001067 4.607538 3.940268 5.096716 5.421306 12 C 2.534671 3.449872 2.684916 3.214612 3.405731 13 C 1.546145 2.161288 2.153490 2.593402 3.012509 14 H 2.776726 3.821964 2.912133 2.934852 2.905981 15 H 2.160148 2.383760 2.544371 3.491432 4.042576 16 H 2.166713 2.569106 3.046631 2.776544 2.787485 6 7 8 9 10 6 H 0.000000 7 H 2.387589 0.000000 8 H 3.042625 1.818553 0.000000 9 C 5.335998 5.648559 4.261861 0.000000 10 H 5.957791 6.118465 4.837872 1.073517 0.000000 11 H 5.936925 6.422248 4.948759 1.074681 1.824595 12 C 4.105988 4.365760 3.025449 1.316052 2.091091 13 C 3.537263 4.083870 2.723684 2.506467 3.488377 14 H 3.760976 3.713806 2.614770 2.071204 2.413905 15 H 4.332953 5.115102 3.749625 2.629261 3.698834 16 H 3.817922 3.819313 2.219106 3.128446 4.054109 11 12 13 14 15 11 H 0.000000 12 C 2.093585 0.000000 13 C 2.763305 1.513501 0.000000 14 H 3.041514 1.075515 2.205231 0.000000 15 H 2.442981 2.136643 1.084911 3.070452 0.000000 16 H 3.380145 2.141600 1.085583 2.631776 1.741669 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 -0.691555 1.093381 -0.210842 2 1 0 -1.093452 1.997513 0.242240 3 1 0 -0.323943 1.384986 -1.191048 4 6 0 -1.827272 0.105561 -0.390934 5 6 0 -2.003924 -1.029349 0.254876 6 1 0 -2.560987 0.403693 -1.121410 7 1 0 -2.860593 -1.647276 0.063642 8 1 0 -1.318118 -1.396171 0.993616 9 6 0 2.639270 -0.393719 -0.230161 10 1 0 3.180349 -1.148159 -0.769136 11 1 0 3.226484 0.395650 0.202293 12 6 0 1.329360 -0.433110 -0.109433 13 6 0 0.504342 0.595636 0.633340 14 1 0 0.776912 -1.236838 -0.562817 15 1 0 1.130582 1.441784 0.895805 16 1 0 0.141449 0.174422 1.565745 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4043464 1.9505226 1.7195811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9913165793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche5attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.007540 0.002985 0.004312 Ang= -1.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723204. 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. SCF Done: E(RHF) = -231.689432596 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0019 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 -0.000425058 0.001670512 0.000495058 2 1 0.000418341 -0.000997125 -0.000524061 3 1 0.000158359 -0.000195669 -0.000294438 4 6 0.000780896 0.000212627 -0.000706924 5 6 -0.000771224 -0.000156742 0.000844167 6 1 0.000473173 0.000291263 -0.000109498 7 1 -0.000117776 -0.000011662 -0.000059889 8 1 0.000058301 0.000145366 0.000415035 9 6 -0.000376100 0.000399514 0.000638476 10 1 0.000083794 -0.000045552 0.000009550 11 1 0.000027227 0.000205663 -0.000058194 12 6 0.000541022 -0.000354022 0.000045023 13 6 -0.000462645 -0.000480451 -0.001148488 14 1 0.000555441 0.000135633 0.000239899 15 1 -0.000920575 -0.000151396 -0.000175353 16 1 -0.000023176 -0.000667959 0.000389635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670512 RMS 0.000513658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001324748 RMS 0.000416396 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.77D-04 DEPred=-2.13D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 2.2445D+00 5.6828D-01 Trust test= 1.30D+00 RLast= 1.89D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00494 0.01016 0.01721 0.01842 Eigenvalues --- 0.03200 0.03204 0.03229 0.03356 0.03815 Eigenvalues --- 0.05048 0.05341 0.05422 0.09396 0.10167 Eigenvalues --- 0.12854 0.13568 0.14941 0.16000 0.16005 Eigenvalues --- 0.16033 0.16146 0.16843 0.21860 0.22021 Eigenvalues --- 0.22731 0.25303 0.28928 0.31606 0.35108 Eigenvalues --- 0.35228 0.35309 0.35435 0.35730 0.36590 Eigenvalues --- 0.36655 0.36784 0.36810 0.36846 0.37687 Eigenvalues --- 0.63113 0.65767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.56768026D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.03240 -0.63070 -0.40170 Iteration 1 RMS(Cart)= 0.08623978 RMS(Int)= 0.00368936 Iteration 2 RMS(Cart)= 0.00551489 RMS(Int)= 0.00001742 Iteration 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.00001329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05647 -0.00027 0.00000 -0.00061 -0.00061 2.05586 R2 2.05362 -0.00027 0.00011 -0.00137 -0.00126 2.05236 R3 2.86471 -0.00060 -0.00240 0.00145 -0.00095 2.86376 R4 2.92179 -0.00082 0.00611 -0.00612 -0.00001 2.92178 R5 2.49007 -0.00132 -0.00123 -0.00080 -0.00202 2.48804 R6 2.03601 -0.00050 -0.00071 -0.00073 -0.00144 2.03457 R7 2.02852 0.00004 0.00029 0.00003 0.00032 2.02884 R8 2.02706 -0.00015 -0.00053 0.00003 -0.00051 2.02655 R9 2.02865 -0.00006 -0.00005 -0.00018 -0.00023 2.02843 R10 2.03085 0.00015 0.00008 0.00024 0.00032 2.03117 R11 2.48698 0.00037 0.00116 -0.00084 0.00032 2.48730 R12 2.86010 -0.00111 -0.00324 -0.00319 -0.00644 2.85367 R13 2.03243 -0.00043 0.00006 -0.00098 -0.00091 2.03151 R14 2.05019 -0.00040 -0.00170 0.00053 -0.00117 2.04902 R15 2.05145 0.00010 0.00055 -0.00063 -0.00009 2.05137 A1 1.85201 0.00038 0.00014 0.00625 0.00639 1.85841 A2 1.89037 -0.00078 0.00027 -0.00703 -0.00676 1.88362 A3 1.90265 0.00020 0.00368 -0.00391 -0.00025 1.90240 A4 1.89772 -0.00015 -0.00151 0.00401 0.00250 1.90022 A5 1.89358 -0.00011 -0.00020 -0.00224 -0.00245 1.89113 A6 2.02035 0.00047 -0.00218 0.00334 0.00115 2.02149 A7 2.21862 0.00063 -0.00117 0.00418 0.00300 2.22161 A8 1.99372 -0.00038 -0.00023 -0.00202 -0.00226 1.99145 A9 2.07068 -0.00026 0.00135 -0.00216 -0.00083 2.06985 A10 2.11236 0.00019 -0.00071 0.00194 0.00121 2.11357 A11 2.14881 -0.00044 0.00155 -0.00317 -0.00164 2.14717 A12 2.02202 0.00024 -0.00078 0.00122 0.00042 2.02244 A13 2.02955 -0.00007 -0.00024 0.00020 -0.00005 2.02950 A14 2.12550 -0.00014 0.00021 -0.00115 -0.00094 2.12456 A15 2.12813 0.00022 0.00002 0.00098 0.00099 2.12912 A16 2.17394 -0.00036 0.00396 -0.00434 -0.00040 2.17354 A17 2.08858 0.00052 0.00109 0.00155 0.00262 2.09120 A18 2.02065 -0.00016 -0.00506 0.00277 -0.00232 2.01833 A19 1.95248 0.00108 -0.00405 0.00197 -0.00211 1.95038 A20 1.90443 -0.00059 -0.00040 -0.00581 -0.00623 1.89820 A21 1.91272 -0.00059 0.00571 -0.00606 -0.00039 1.91233 A22 1.91155 -0.00058 -0.00107 -0.00182 -0.00291 1.90864 A23 1.91772 0.00011 0.00074 0.00572 0.00645 1.92416 A24 1.86271 0.00054 -0.00073 0.00611 0.00539 1.86810 D1 -1.93893 0.00005 0.04161 0.01917 0.06076 -1.87817 D2 1.18214 -0.00002 0.03637 0.01935 0.05571 1.23786 D3 2.33904 0.00009 0.04208 0.01342 0.05550 2.39454 D4 -0.82307 0.00002 0.03684 0.01360 0.05046 -0.77262 D5 0.20313 0.00002 0.04511 0.01085 0.05595 0.25908 D6 -2.95898 -0.00005 0.03986 0.01103 0.05090 -2.90808 D7 -2.88648 -0.00014 0.00005 -0.02254 -0.02250 -2.90898 D8 -0.76855 -0.00057 -0.00420 -0.02751 -0.03170 -0.80025 D9 1.26526 -0.00060 -0.00210 -0.02690 -0.02899 1.23627 D10 -0.87696 0.00036 0.00205 -0.01842 -0.01638 -0.89334 D11 1.24098 -0.00008 -0.00219 -0.02340 -0.02558 1.21539 D12 -3.00840 -0.00010 -0.00009 -0.02279 -0.02288 -3.03127 D13 1.26114 0.00040 -0.00165 -0.01255 -0.01421 1.24693 D14 -2.90411 -0.00003 -0.00590 -0.01752 -0.02342 -2.92753 D15 -0.87030 -0.00005 -0.00380 -0.01691 -0.02071 -0.89101 D16 3.11729 0.00007 -0.00844 0.00995 0.00150 3.11879 D17 -0.02454 0.00018 0.00181 -0.00092 0.00087 -0.02367 D18 -0.00298 0.00015 -0.00302 0.00976 0.00675 0.00378 D19 3.13837 0.00025 0.00723 -0.00111 0.00613 -3.13868 D20 -3.14033 0.00000 0.00716 0.00015 0.00732 -3.13302 D21 -0.00430 -0.00011 0.00053 -0.00471 -0.00419 -0.00849 D22 -0.00166 0.00010 0.00361 0.00936 0.01299 0.01133 D23 3.13437 -0.00001 -0.00301 0.00451 0.00148 3.13586 D24 2.28194 -0.00049 -0.09773 -0.06586 -0.16359 2.11834 D25 0.16812 -0.00005 -0.09384 -0.05858 -0.15242 0.01571 D26 -1.87267 -0.00043 -0.09280 -0.06824 -0.16101 -2.03368 D27 -0.85429 -0.00039 -0.09134 -0.06117 -0.15254 -1.00682 D28 -2.96810 0.00005 -0.08746 -0.05389 -0.14136 -3.10946 D29 1.27429 -0.00032 -0.08641 -0.06355 -0.14995 1.12434 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.313115 0.001800 NO RMS Displacement 0.086514 0.001200 NO Predicted change in Energy=-1.594133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061803 0.433866 0.672741 2 1 0 -0.510754 0.439048 1.610759 3 1 0 -2.054281 0.813997 0.896377 4 6 0 -1.180497 -1.004152 0.209525 5 6 0 -0.546666 -1.573774 -0.794102 6 1 0 -1.849349 -1.603540 0.803281 7 1 0 -0.691533 -2.612543 -1.023502 8 1 0 0.136901 -1.045110 -1.429163 9 6 0 -1.665335 2.897648 -1.862790 10 1 0 -2.296360 3.051759 -2.717329 11 1 0 -1.384078 3.777947 -1.313906 12 6 0 -1.257759 1.696614 -1.510889 13 6 0 -0.379684 1.406172 -0.317149 14 1 0 -1.564716 0.839250 -2.082201 15 1 0 -0.158962 2.332935 0.200619 16 1 0 0.568787 0.989181 -0.641052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087915 0.000000 3 H 1.086060 1.741667 0.000000 4 C 1.515438 2.120104 2.130946 0.000000 5 C 2.539215 3.136256 3.291211 1.316616 0.000000 6 H 2.188217 2.572163 2.427993 1.076650 2.061432 7 H 3.506415 4.035371 4.157426 2.084793 1.073616 8 H 2.835887 3.444315 3.696713 2.102976 1.072404 9 C 3.586557 4.409457 3.479350 4.444502 4.731504 10 H 4.457586 5.361622 4.257352 5.124650 5.306203 11 H 3.903013 4.523782 3.757595 5.023023 5.441725 12 C 2.530054 3.447343 2.684844 3.203113 3.422700 13 C 1.546139 2.160865 2.151183 2.593906 3.022490 14 H 2.829658 3.861211 3.018648 2.966102 2.918614 15 H 2.155107 2.387270 2.526556 3.489952 4.049958 16 H 2.166391 2.557090 3.045465 2.785112 2.799357 6 7 8 9 10 6 H 0.000000 7 H 2.386579 0.000000 8 H 3.039874 1.818711 0.000000 9 C 5.234739 5.658171 4.356768 0.000000 10 H 5.853745 6.126078 4.936037 1.073397 0.000000 11 H 5.801669 6.434463 5.058512 1.074851 1.824611 12 C 4.073865 4.373441 3.077142 1.316220 2.090600 13 C 3.531804 4.092219 2.740842 2.503279 3.484604 14 H 3.791338 3.714588 2.621596 2.072503 2.415344 15 H 4.326251 5.122486 3.762301 2.616432 3.687764 16 H 3.828274 3.834982 2.223956 3.182167 4.095634 11 12 13 14 15 11 H 0.000000 12 C 2.094447 0.000000 13 C 2.761820 1.510095 0.000000 14 H 3.042836 1.075031 2.200252 0.000000 15 H 2.425439 2.131085 1.084294 3.068959 0.000000 16 H 3.470393 2.143209 1.085538 2.578996 1.744622 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 -0.653203 1.089136 -0.206947 2 1 0 -1.062683 1.991292 0.242497 3 1 0 -0.246523 1.382199 -1.170405 4 6 0 -1.796260 0.119866 -0.431648 5 6 0 -2.046979 -0.986497 0.236616 6 1 0 -2.471220 0.410823 -1.218381 7 1 0 -2.902487 -1.592417 0.005057 8 1 0 -1.424385 -1.341152 1.034518 9 6 0 2.617252 -0.381347 -0.279015 10 1 0 3.154575 -1.151495 -0.798954 11 1 0 3.192550 0.469569 0.037653 12 6 0 1.326285 -0.477817 -0.041245 13 6 0 0.506820 0.569973 0.673599 14 1 0 0.783774 -1.342449 -0.378564 15 1 0 1.144541 1.405906 0.938591 16 1 0 0.108369 0.167841 1.599838 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3884471 1.9531207 1.7368541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1746477107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche5attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000063 0.003057 0.005979 Ang= 0.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689604072 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 0.000203777 0.000643389 0.000151412 2 1 0.000142014 -0.000168967 0.000055768 3 1 0.000170301 -0.000370702 -0.000079566 4 6 -0.000359198 0.000159433 0.000043860 5 6 -0.000332135 -0.000305627 -0.000163084 6 1 0.000025791 -0.000188578 0.000071455 7 1 0.000127324 0.000090869 0.000163550 8 1 0.000164018 0.000262500 -0.000040462 9 6 0.000167656 0.000089318 0.000127199 10 1 -0.000159101 0.000043407 0.000064970 11 1 0.000030421 -0.000017001 -0.000028076 12 6 0.000259705 -0.000583015 -0.000598750 13 6 -0.000033077 -0.000060841 0.000168881 14 1 -0.000091844 0.000279173 -0.000093473 15 1 -0.000171085 0.000157511 0.000071489 16 1 -0.000144569 -0.000030868 0.000084826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643389 RMS 0.000221165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674170 RMS 0.000184513 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.71D-04 DEPred=-1.59D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 2.2445D+00 1.2201D+00 Trust test= 1.08D+00 RLast= 4.07D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00498 0.00997 0.01720 0.01842 Eigenvalues --- 0.03200 0.03204 0.03260 0.03355 0.03826 Eigenvalues --- 0.05201 0.05285 0.05423 0.09303 0.10072 Eigenvalues --- 0.12829 0.13777 0.14911 0.16000 0.16016 Eigenvalues --- 0.16024 0.16107 0.17029 0.21670 0.21977 Eigenvalues --- 0.22896 0.24956 0.28931 0.31680 0.35096 Eigenvalues --- 0.35220 0.35315 0.35419 0.35829 0.36540 Eigenvalues --- 0.36653 0.36796 0.36811 0.36975 0.38081 Eigenvalues --- 0.63096 0.65850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.02123411D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00541 -0.04621 0.02204 0.01875 Iteration 1 RMS(Cart)= 0.00553814 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05586 0.00012 -0.00001 0.00030 0.00030 2.05616 R2 2.05236 -0.00030 -0.00001 -0.00080 -0.00081 2.05155 R3 2.86376 -0.00001 0.00008 -0.00018 -0.00009 2.86367 R4 2.92178 -0.00001 -0.00026 0.00018 -0.00008 2.92170 R5 2.48804 -0.00001 0.00003 -0.00009 -0.00005 2.48799 R6 2.03457 0.00013 0.00002 0.00028 0.00030 2.03487 R7 2.02884 -0.00014 -0.00001 -0.00036 -0.00037 2.02847 R8 2.02655 0.00026 0.00002 0.00065 0.00067 2.02722 R9 2.02843 0.00005 0.00000 0.00013 0.00013 2.02855 R10 2.03117 -0.00002 0.00000 -0.00003 -0.00003 2.03114 R11 2.48730 0.00005 -0.00004 0.00017 0.00013 2.48743 R12 2.85367 0.00026 0.00009 0.00084 0.00093 2.85460 R13 2.03151 -0.00015 -0.00002 -0.00053 -0.00055 2.03097 R14 2.04902 0.00013 0.00006 0.00026 0.00031 2.04933 R15 2.05137 -0.00014 -0.00002 -0.00027 -0.00029 2.05108 A1 1.85841 0.00004 0.00005 0.00131 0.00135 1.85976 A2 1.88362 -0.00001 -0.00010 -0.00140 -0.00149 1.88212 A3 1.90240 -0.00001 -0.00015 0.00024 0.00009 1.90249 A4 1.90022 -0.00026 0.00008 -0.00219 -0.00211 1.89811 A5 1.89113 0.00027 0.00001 0.00241 0.00242 1.89355 A6 2.02149 -0.00003 0.00010 -0.00024 -0.00014 2.02136 A7 2.22161 -0.00031 0.00009 -0.00108 -0.00099 2.22062 A8 1.99145 0.00027 -0.00005 0.00058 0.00053 1.99199 A9 2.06985 0.00004 -0.00004 0.00038 0.00034 2.07019 A10 2.11357 0.00007 0.00004 0.00041 0.00045 2.11402 A11 2.14717 -0.00021 -0.00008 -0.00128 -0.00137 2.14580 A12 2.02244 0.00014 0.00004 0.00087 0.00091 2.02335 A13 2.02950 -0.00003 0.00001 -0.00023 -0.00023 2.02927 A14 2.12456 0.00008 -0.00002 0.00048 0.00046 2.12502 A15 2.12912 -0.00005 0.00001 -0.00024 -0.00023 2.12889 A16 2.17354 -0.00059 -0.00018 -0.00279 -0.00297 2.17057 A17 2.09120 0.00002 -0.00003 -0.00058 -0.00062 2.09058 A18 2.01833 0.00057 0.00022 0.00331 0.00352 2.02185 A19 1.95038 0.00067 0.00019 0.00363 0.00382 1.95420 A20 1.89820 -0.00021 -0.00006 -0.00161 -0.00166 1.89653 A21 1.91233 -0.00025 -0.00024 -0.00100 -0.00124 1.91110 A22 1.90864 -0.00021 -0.00002 -0.00178 -0.00181 1.90684 A23 1.92416 -0.00020 0.00004 -0.00017 -0.00014 1.92403 A24 1.86810 0.00017 0.00008 0.00079 0.00086 1.86897 D1 -1.87817 -0.00003 -0.00134 -0.00092 -0.00226 -1.88043 D2 1.23786 -0.00010 -0.00120 -0.00633 -0.00753 1.23033 D3 2.39454 0.00006 -0.00138 -0.00059 -0.00197 2.39257 D4 -0.77262 -0.00001 -0.00125 -0.00599 -0.00724 -0.77986 D5 0.25908 -0.00008 -0.00154 -0.00186 -0.00340 0.25568 D6 -2.90808 -0.00014 -0.00140 -0.00726 -0.00866 -2.91674 D7 -2.90898 -0.00013 0.00011 -0.00833 -0.00822 -2.91720 D8 -0.80025 -0.00011 0.00017 -0.00933 -0.00917 -0.80942 D9 1.23627 -0.00016 0.00010 -0.00986 -0.00976 1.22651 D10 -0.89334 0.00006 0.00009 -0.00535 -0.00526 -0.89860 D11 1.21539 0.00008 0.00015 -0.00636 -0.00621 1.20918 D12 -3.03127 0.00003 0.00008 -0.00688 -0.00681 -3.03808 D13 1.24693 -0.00009 0.00028 -0.00651 -0.00623 1.24070 D14 -2.92753 -0.00006 0.00034 -0.00752 -0.00718 -2.93470 D15 -0.89101 -0.00012 0.00027 -0.00804 -0.00777 -0.89878 D16 3.11879 -0.00019 0.00033 -0.00783 -0.00750 3.11129 D17 -0.02367 0.00000 -0.00004 -0.00066 -0.00070 -0.02437 D18 0.00378 -0.00012 0.00019 -0.00222 -0.00203 0.00175 D19 -3.13868 0.00007 -0.00018 0.00495 0.00477 -3.13391 D20 -3.13302 0.00017 -0.00025 0.00673 0.00647 -3.12654 D21 -0.00849 0.00010 -0.00007 0.00197 0.00190 -0.00659 D22 0.01133 0.00007 -0.00008 0.00318 0.00310 0.01443 D23 3.13586 0.00000 0.00011 -0.00158 -0.00147 3.13438 D24 2.11834 -0.00003 0.00315 -0.00431 -0.00116 2.11718 D25 0.01571 -0.00006 0.00311 -0.00343 -0.00032 0.01539 D26 -2.03368 -0.00003 0.00301 -0.00322 -0.00021 -2.03389 D27 -1.00682 0.00004 0.00298 0.00030 0.00328 -1.00355 D28 -3.10946 0.00001 0.00294 0.00118 0.00412 -3.10534 D29 1.12434 0.00005 0.00284 0.00139 0.00423 1.12857 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.018490 0.001800 NO RMS Displacement 0.005538 0.001200 NO Predicted change in Energy=-1.062992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061714 0.433599 0.674600 2 1 0 -0.507522 0.436481 1.610956 3 1 0 -2.054039 0.811102 0.901271 4 6 0 -1.181602 -1.004006 0.210573 5 6 0 -0.551990 -1.570922 -0.797195 6 1 0 -1.842823 -1.606435 0.810057 7 1 0 -0.690915 -2.610909 -1.023825 8 1 0 0.127117 -1.038585 -1.434566 9 6 0 -1.661938 2.896034 -1.865384 10 1 0 -2.293942 3.051449 -2.719047 11 1 0 -1.381865 3.775410 -1.314454 12 6 0 -1.254621 1.694517 -1.514577 13 6 0 -0.381454 1.406343 -0.316073 14 1 0 -1.561605 0.838436 -2.087253 15 1 0 -0.166730 2.334839 0.201463 16 1 0 0.569554 0.991946 -0.635327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088071 0.000000 3 H 1.085631 1.742328 0.000000 4 C 1.515388 2.119070 2.129043 0.000000 5 C 2.538524 3.135416 3.288613 1.316587 0.000000 6 H 2.188657 2.568652 2.428459 1.076808 2.061739 7 H 3.505876 4.032652 4.156231 2.084862 1.073421 8 H 2.833590 3.442934 3.692549 2.102480 1.072759 9 C 3.588228 4.412145 3.486412 4.444169 4.725115 10 H 4.459637 5.364539 4.264201 5.125104 5.300399 11 H 3.902119 4.524483 3.761433 5.020820 5.435027 12 C 2.533698 3.451054 2.693662 3.203670 3.416346 13 C 1.546098 2.161011 2.152621 2.593718 3.020707 14 H 2.835774 3.866446 3.028946 2.969680 2.913517 15 H 2.153966 2.388843 2.524567 3.489689 4.049779 16 H 2.165340 2.552337 3.045830 2.786740 2.802206 6 7 8 9 10 6 H 0.000000 7 H 2.387254 0.000000 8 H 3.039975 1.819364 0.000000 9 C 5.240509 5.654868 4.343679 0.000000 10 H 5.861225 6.124195 4.923393 1.073464 0.000000 11 H 5.804333 6.430159 5.046385 1.074833 1.824524 12 C 4.079974 4.369816 3.063568 1.316289 2.090981 13 C 3.532789 4.090842 2.736301 2.501836 3.484002 14 H 3.801431 3.713079 2.607870 2.071956 2.415141 15 H 4.325888 5.122159 3.760708 2.611981 3.683469 16 H 3.828875 3.836701 2.226565 3.180903 4.096712 11 12 13 14 15 11 H 0.000000 12 C 2.094363 0.000000 13 C 2.758635 1.510589 0.000000 14 H 3.042259 1.074742 2.202806 0.000000 15 H 2.418637 2.130332 1.084460 3.069710 0.000000 16 H 3.466543 2.143432 1.085387 2.583310 1.745191 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 -0.656018 1.090442 -0.206270 2 1 0 -1.067998 1.989934 0.246593 3 1 0 -0.254636 1.385671 -1.170805 4 6 0 -1.797276 0.118952 -0.430191 5 6 0 -2.041017 -0.990659 0.235207 6 1 0 -2.479653 0.413445 -1.209389 7 1 0 -2.898989 -1.595313 0.010459 8 1 0 -1.411993 -1.345340 1.028517 9 6 0 2.616187 -0.380187 -0.279073 10 1 0 3.154806 -1.148498 -0.800526 11 1 0 3.189380 0.473044 0.035114 12 6 0 1.325674 -0.479514 -0.039646 13 6 0 0.506878 0.572336 0.671032 14 1 0 0.785506 -1.345723 -0.375757 15 1 0 1.146371 1.409263 0.929211 16 1 0 0.110635 0.175297 1.600233 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3777164 1.9562704 1.7373552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1904184354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche5attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 -0.000342 -0.000571 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689613788 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 -0.000044994 0.000169159 -0.000256613 2 1 0.000027600 0.000033812 -0.000039809 3 1 0.000024478 0.000098321 0.000010398 4 6 0.000069801 -0.000119304 0.000207089 5 6 0.000184593 -0.000140687 0.000027527 6 1 -0.000043178 -0.000050607 -0.000077269 7 1 -0.000082062 0.000041442 -0.000071233 8 1 -0.000098002 0.000037569 -0.000047343 9 6 -0.000074646 0.000068034 0.000089367 10 1 0.000082775 0.000031233 -0.000061249 11 1 0.000010505 -0.000002710 -0.000022861 12 6 -0.000212711 -0.000234689 0.000123291 13 6 0.000088431 0.000015033 0.000130377 14 1 0.000052480 0.000031973 -0.000057276 15 1 -0.000006897 0.000043528 -0.000042882 16 1 0.000021826 -0.000022107 0.000088485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256613 RMS 0.000097335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219107 RMS 0.000066248 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -9.72D-06 DEPred=-1.06D-05 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 2.2445D+00 9.3399D-02 Trust test= 9.14D-01 RLast= 3.11D-02 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00496 0.00851 0.01739 0.01957 Eigenvalues --- 0.03199 0.03215 0.03262 0.03794 0.03919 Eigenvalues --- 0.05146 0.05355 0.05422 0.09322 0.10420 Eigenvalues --- 0.12727 0.13834 0.14881 0.15928 0.16008 Eigenvalues --- 0.16020 0.16096 0.16778 0.20652 0.22149 Eigenvalues --- 0.23153 0.24855 0.29497 0.31803 0.35133 Eigenvalues --- 0.35312 0.35377 0.35508 0.35736 0.36523 Eigenvalues --- 0.36659 0.36793 0.36814 0.36976 0.37896 Eigenvalues --- 0.63188 0.65803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.60215919D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89518 0.17642 -0.22831 0.10911 0.04759 Iteration 1 RMS(Cart)= 0.00298198 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05616 -0.00002 -0.00006 0.00005 -0.00001 2.05615 R2 2.05155 0.00001 -0.00002 0.00000 -0.00002 2.05153 R3 2.86367 0.00021 0.00033 0.00007 0.00040 2.86407 R4 2.92170 -0.00022 -0.00083 0.00027 -0.00056 2.92114 R5 2.48799 0.00010 0.00007 0.00008 0.00015 2.48814 R6 2.03487 0.00001 -0.00001 0.00005 0.00004 2.03491 R7 2.02847 -0.00001 0.00002 -0.00010 -0.00008 2.02839 R8 2.02722 -0.00002 -0.00002 0.00006 0.00004 2.02726 R9 2.02855 0.00000 -0.00002 0.00005 0.00003 2.02858 R10 2.03114 -0.00001 0.00001 -0.00003 -0.00003 2.03111 R11 2.48743 0.00008 -0.00017 0.00034 0.00017 2.48759 R12 2.85460 0.00001 -0.00007 0.00032 0.00025 2.85485 R13 2.03097 -0.00001 0.00002 -0.00016 -0.00015 2.03082 R14 2.04933 0.00002 0.00015 -0.00013 0.00002 2.04935 R15 2.05108 0.00000 -0.00008 0.00012 0.00004 2.05113 A1 1.85976 0.00002 0.00021 -0.00021 0.00001 1.85977 A2 1.88212 0.00001 -0.00014 -0.00019 -0.00033 1.88179 A3 1.90249 -0.00009 -0.00057 -0.00011 -0.00068 1.90182 A4 1.89811 0.00003 0.00058 -0.00014 0.00044 1.89855 A5 1.89355 -0.00006 -0.00047 0.00067 0.00021 1.89376 A6 2.02136 0.00008 0.00038 -0.00005 0.00033 2.02168 A7 2.22062 -0.00003 0.00037 -0.00057 -0.00020 2.22042 A8 1.99199 0.00009 0.00002 0.00038 0.00040 1.99239 A9 2.07019 -0.00006 -0.00037 0.00023 -0.00014 2.07004 A10 2.11402 0.00002 0.00012 0.00001 0.00014 2.11416 A11 2.14580 -0.00003 -0.00015 -0.00015 -0.00029 2.14551 A12 2.02335 0.00001 0.00002 0.00014 0.00016 2.02352 A13 2.02927 -0.00002 0.00007 -0.00022 -0.00015 2.02912 A14 2.12502 0.00002 -0.00013 0.00033 0.00020 2.12522 A15 2.12889 0.00000 0.00007 -0.00011 -0.00005 2.12885 A16 2.17057 -0.00012 -0.00021 -0.00061 -0.00082 2.16975 A17 2.09058 0.00003 0.00010 -0.00012 -0.00001 2.09057 A18 2.02185 0.00009 0.00010 0.00077 0.00088 2.02273 A19 1.95420 -0.00011 -0.00014 0.00047 0.00033 1.95453 A20 1.89653 0.00008 -0.00004 -0.00003 -0.00007 1.89647 A21 1.91110 -0.00003 -0.00072 0.00050 -0.00021 1.91089 A22 1.90684 0.00000 0.00038 -0.00122 -0.00084 1.90600 A23 1.92403 0.00009 0.00022 0.00055 0.00077 1.92479 A24 1.86897 -0.00002 0.00032 -0.00032 0.00000 1.86896 D1 -1.88043 -0.00003 -0.00163 -0.00216 -0.00379 -1.88422 D2 1.23033 0.00005 -0.00044 -0.00094 -0.00139 1.22894 D3 2.39257 -0.00008 -0.00211 -0.00174 -0.00385 2.38872 D4 -0.77986 0.00000 -0.00092 -0.00052 -0.00145 -0.78130 D5 0.25568 -0.00008 -0.00222 -0.00249 -0.00471 0.25098 D6 -2.91674 0.00000 -0.00103 -0.00127 -0.00230 -2.91905 D7 -2.91720 0.00002 -0.00184 0.00057 -0.00127 -2.91846 D8 -0.80942 -0.00001 -0.00148 -0.00067 -0.00215 -0.81157 D9 1.22651 0.00000 -0.00152 -0.00079 -0.00231 1.22419 D10 -0.89860 -0.00004 -0.00214 0.00063 -0.00151 -0.90011 D11 1.20918 -0.00007 -0.00178 -0.00062 -0.00240 1.20678 D12 -3.03808 -0.00006 -0.00182 -0.00074 -0.00256 -3.04064 D13 1.24070 0.00001 -0.00148 0.00095 -0.00054 1.24017 D14 -2.93470 -0.00001 -0.00112 -0.00030 -0.00142 -2.93612 D15 -0.89878 -0.00001 -0.00116 -0.00042 -0.00158 -0.90036 D16 3.11129 0.00014 0.00223 0.00076 0.00299 3.11428 D17 -0.02437 -0.00005 -0.00027 -0.00018 -0.00044 -0.02481 D18 0.00175 0.00006 0.00100 -0.00051 0.00048 0.00223 D19 -3.13391 -0.00014 -0.00150 -0.00145 -0.00295 -3.13686 D20 -3.12654 -0.00013 -0.00120 -0.00224 -0.00345 -3.12999 D21 -0.00659 -0.00005 -0.00047 0.00007 -0.00040 -0.00699 D22 0.01443 -0.00002 0.00007 -0.00129 -0.00122 0.01321 D23 3.13438 0.00006 0.00081 0.00102 0.00183 3.13621 D24 2.11718 0.00005 0.00242 -0.00031 0.00210 2.11928 D25 0.01539 0.00003 0.00229 0.00025 0.00254 0.01793 D26 -2.03389 0.00000 0.00156 0.00104 0.00260 -2.03129 D27 -1.00355 -0.00002 0.00170 -0.00253 -0.00083 -1.00437 D28 -3.10534 -0.00004 0.00158 -0.00197 -0.00039 -3.10573 D29 1.12857 -0.00007 0.00085 -0.00118 -0.00033 1.12824 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.010889 0.001800 NO RMS Displacement 0.002982 0.001200 NO Predicted change in Energy=-1.702418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061577 0.433433 0.675633 2 1 0 -0.506671 0.436995 1.611557 3 1 0 -2.053999 0.810264 0.902949 4 6 0 -1.180082 -1.004700 0.212194 5 6 0 -0.553344 -1.570027 -0.798357 6 1 0 -1.839015 -1.608391 0.812963 7 1 0 -0.692638 -2.609651 -1.026219 8 1 0 0.121354 -1.035599 -1.438685 9 6 0 -1.661123 2.894990 -1.866201 10 1 0 -2.290197 3.050797 -2.721974 11 1 0 -1.381314 3.774415 -1.315243 12 6 0 -1.254945 1.693322 -1.514260 13 6 0 -0.382287 1.406544 -0.314885 14 1 0 -1.560207 0.837397 -2.087944 15 1 0 -0.169988 2.335856 0.202209 16 1 0 0.569944 0.993654 -0.632518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088066 0.000000 3 H 1.085623 1.742320 0.000000 4 C 1.515600 2.119006 2.129546 0.000000 5 C 2.538660 3.136559 3.288190 1.316666 0.000000 6 H 2.189135 2.568365 2.429857 1.076828 2.061740 7 H 3.506105 4.034167 4.155817 2.084979 1.073379 8 H 2.833323 3.444840 3.690883 2.102402 1.072777 9 C 3.588822 4.412403 3.488356 4.445077 4.722694 10 H 4.461372 5.365857 4.268003 5.127256 5.298017 11 H 3.902305 4.524326 3.762854 5.021305 5.432842 12 C 2.533839 3.450942 2.694657 3.203993 3.413826 13 C 1.545803 2.160249 2.152508 2.593913 3.020427 14 H 2.837108 3.867373 3.031503 2.971272 2.910756 15 H 2.153666 2.388575 2.523483 3.489944 4.050187 16 H 2.164941 2.550459 3.045713 2.787391 2.803879 6 7 8 9 10 6 H 0.000000 7 H 2.387319 0.000000 8 H 3.039910 1.819438 0.000000 9 C 5.243091 5.651956 4.336994 0.000000 10 H 5.865780 6.121149 4.915389 1.073479 0.000000 11 H 5.806320 6.427606 5.040782 1.074820 1.824440 12 C 4.081471 4.366915 3.057273 1.316378 2.091187 13 C 3.533260 4.090494 2.735076 2.501494 3.483930 14 H 3.804586 3.709728 2.599481 2.071965 2.415372 15 H 4.326171 5.122523 3.760867 2.610447 3.682020 16 H 3.829247 3.838349 2.229126 3.180363 4.096104 11 12 13 14 15 11 H 0.000000 12 C 2.094404 0.000000 13 C 2.757822 1.510719 0.000000 14 H 3.042227 1.074665 2.203444 0.000000 15 H 2.416489 2.129846 1.084471 3.069673 0.000000 16 H 3.464990 2.144113 1.085409 2.584613 1.745215 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 -0.656860 1.090819 -0.206399 2 1 0 -1.068439 1.990175 0.247087 3 1 0 -0.256759 1.386229 -1.171400 4 6 0 -1.798615 0.119132 -0.428357 5 6 0 -2.038756 -0.992499 0.235132 6 1 0 -2.483316 0.413864 -1.205451 7 1 0 -2.895680 -1.598669 0.010673 8 1 0 -1.405715 -1.348797 1.024539 9 6 0 2.615789 -0.380286 -0.278921 10 1 0 3.155338 -1.150174 -0.797106 11 1 0 3.188746 0.473362 0.034517 12 6 0 1.325002 -0.479206 -0.040313 13 6 0 0.506970 0.573813 0.669791 14 1 0 0.785416 -1.346575 -0.374117 15 1 0 1.147389 1.410896 0.925198 16 1 0 0.111841 0.179056 1.600465 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3735420 1.9575495 1.7373108 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1952614660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche5attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000152 -0.000161 -0.000202 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689615467 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000063095 -0.000020109 -0.000061668 2 1 -0.000011836 0.000028172 0.000012492 3 1 -0.000004099 0.000043706 -0.000012534 4 6 -0.000028021 -0.000022984 0.000004960 5 6 -0.000006007 0.000027880 -0.000031022 6 1 0.000026916 -0.000017189 -0.000004900 7 1 -0.000000488 -0.000009733 -0.000005334 8 1 -0.000009779 -0.000022783 0.000021097 9 6 0.000016877 -0.000010454 -0.000005065 10 1 -0.000005452 -0.000003629 0.000010186 11 1 -0.000018510 -0.000002776 0.000010728 12 6 0.000043400 -0.000007555 -0.000007134 13 6 -0.000063748 0.000037078 0.000080303 14 1 -0.000010870 -0.000018058 -0.000001312 15 1 0.000028743 0.000010796 -0.000003548 16 1 -0.000020221 -0.000012362 -0.000007248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080303 RMS 0.000026469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066750 RMS 0.000018782 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.68D-06 DEPred=-1.70D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 2.2445D+00 3.6749D-02 Trust test= 9.86D-01 RLast= 1.22D-02 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00503 0.00746 0.01741 0.02022 Eigenvalues --- 0.03205 0.03216 0.03306 0.03797 0.04465 Eigenvalues --- 0.05234 0.05347 0.05432 0.09366 0.10329 Eigenvalues --- 0.12818 0.13852 0.14923 0.15936 0.16009 Eigenvalues --- 0.16021 0.16107 0.16536 0.20768 0.22139 Eigenvalues --- 0.22891 0.24927 0.28859 0.31795 0.35012 Eigenvalues --- 0.35284 0.35332 0.35431 0.35700 0.36612 Eigenvalues --- 0.36668 0.36796 0.36813 0.36991 0.37541 Eigenvalues --- 0.63112 0.65829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.07498672D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85749 0.13083 0.03596 -0.05171 0.02743 Iteration 1 RMS(Cart)= 0.00172370 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05615 0.00000 0.00000 0.00002 0.00002 2.05616 R2 2.05153 0.00002 -0.00002 0.00004 0.00002 2.05155 R3 2.86407 0.00005 0.00001 0.00014 0.00014 2.86421 R4 2.92114 -0.00007 -0.00001 -0.00017 -0.00019 2.92096 R5 2.48814 0.00001 -0.00002 0.00004 0.00002 2.48816 R6 2.03491 -0.00001 -0.00001 -0.00002 -0.00003 2.03488 R7 2.02839 0.00001 0.00002 0.00000 0.00002 2.02841 R8 2.02726 -0.00003 -0.00001 -0.00006 -0.00006 2.02719 R9 2.02858 -0.00001 -0.00001 0.00000 -0.00001 2.02857 R10 2.03111 0.00000 0.00000 -0.00001 -0.00001 2.03111 R11 2.48759 -0.00002 -0.00005 0.00004 -0.00002 2.48758 R12 2.85485 -0.00003 -0.00012 0.00002 -0.00010 2.85475 R13 2.03082 0.00002 0.00003 -0.00002 0.00002 2.03084 R14 2.04935 0.00001 0.00002 0.00001 0.00003 2.04938 R15 2.05113 -0.00001 -0.00003 0.00001 -0.00002 2.05111 A1 1.85977 0.00000 0.00007 -0.00014 -0.00007 1.85970 A2 1.88179 0.00002 0.00008 0.00014 0.00022 1.88201 A3 1.90182 -0.00001 0.00001 -0.00009 -0.00009 1.90173 A4 1.89855 0.00001 0.00002 0.00013 0.00015 1.89870 A5 1.89376 -0.00004 -0.00017 -0.00021 -0.00037 1.89338 A6 2.02168 0.00002 0.00000 0.00015 0.00015 2.02183 A7 2.22042 0.00000 0.00004 -0.00004 0.00001 2.22042 A8 1.99239 0.00002 0.00005 0.00007 0.00012 1.99251 A9 2.07004 -0.00002 -0.00010 -0.00003 -0.00013 2.06991 A10 2.11416 0.00000 0.00000 0.00001 0.00001 2.11417 A11 2.14551 0.00001 0.00002 0.00000 0.00002 2.14553 A12 2.02352 -0.00001 -0.00003 0.00000 -0.00003 2.02348 A13 2.02912 0.00000 0.00004 -0.00004 -0.00001 2.02912 A14 2.12522 0.00000 -0.00005 0.00005 0.00000 2.12521 A15 2.12885 0.00000 0.00001 0.00000 0.00001 2.12886 A16 2.16975 0.00000 0.00013 -0.00018 -0.00006 2.16969 A17 2.09057 0.00000 0.00006 -0.00005 0.00001 2.09058 A18 2.02273 -0.00001 -0.00019 0.00023 0.00004 2.02276 A19 1.95453 -0.00005 -0.00020 0.00002 -0.00018 1.95434 A20 1.89647 0.00002 0.00003 0.00015 0.00018 1.89665 A21 1.91089 0.00001 -0.00008 -0.00003 -0.00011 1.91078 A22 1.90600 0.00003 0.00028 -0.00011 0.00018 1.90618 A23 1.92479 0.00000 -0.00009 -0.00001 -0.00010 1.92469 A24 1.86896 -0.00001 0.00007 -0.00003 0.00004 1.86900 D1 -1.88422 -0.00001 0.00101 -0.00134 -0.00033 -1.88455 D2 1.22894 -0.00001 0.00091 -0.00136 -0.00045 1.22849 D3 2.38872 -0.00002 0.00088 -0.00132 -0.00044 2.38828 D4 -0.78130 -0.00002 0.00078 -0.00134 -0.00057 -0.78187 D5 0.25098 0.00000 0.00108 -0.00125 -0.00017 0.25081 D6 -2.91905 0.00000 0.00098 -0.00127 -0.00030 -2.91934 D7 -2.91846 0.00000 -0.00114 0.00083 -0.00030 -2.91877 D8 -0.81157 0.00002 -0.00089 0.00082 -0.00007 -0.81164 D9 1.22419 0.00003 -0.00083 0.00085 0.00002 1.22421 D10 -0.90011 -0.00003 -0.00114 0.00051 -0.00063 -0.90074 D11 1.20678 -0.00001 -0.00089 0.00049 -0.00040 1.20638 D12 -3.04064 0.00000 -0.00084 0.00053 -0.00031 -3.04095 D13 1.24017 -0.00003 -0.00124 0.00062 -0.00063 1.23954 D14 -2.93612 -0.00001 -0.00099 0.00060 -0.00040 -2.93652 D15 -0.90036 0.00000 -0.00094 0.00064 -0.00030 -0.90066 D16 3.11428 0.00000 -0.00003 0.00003 -0.00001 3.11427 D17 -0.02481 0.00001 -0.00006 0.00024 0.00019 -0.02463 D18 0.00223 0.00000 0.00007 0.00005 0.00012 0.00235 D19 -3.13686 0.00001 0.00005 0.00026 0.00031 -3.13654 D20 -3.12999 0.00002 0.00043 0.00018 0.00061 -3.12938 D21 -0.00699 0.00000 0.00001 -0.00015 -0.00014 -0.00713 D22 0.01321 -0.00001 0.00037 -0.00038 -0.00001 0.01320 D23 3.13621 -0.00003 -0.00006 -0.00071 -0.00077 3.13544 D24 2.11928 0.00000 -0.00232 -0.00085 -0.00317 2.11612 D25 0.01793 -0.00002 -0.00242 -0.00098 -0.00340 0.01453 D26 -2.03129 -0.00003 -0.00262 -0.00088 -0.00350 -2.03480 D27 -1.00437 0.00001 -0.00191 -0.00053 -0.00244 -1.00681 D28 -3.10573 -0.00001 -0.00201 -0.00066 -0.00267 -3.10840 D29 1.12824 -0.00001 -0.00221 -0.00056 -0.00277 1.12546 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007091 0.001800 NO RMS Displacement 0.001724 0.001200 NO Predicted change in Energy=-2.054601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061302 0.433969 0.675316 2 1 0 -0.506737 0.437537 1.611452 3 1 0 -2.053514 0.811671 0.902162 4 6 0 -1.180599 -1.004224 0.212021 5 6 0 -0.554138 -1.570034 -0.798446 6 1 0 -1.839765 -1.607601 0.812823 7 1 0 -0.693997 -2.609619 -1.026192 8 1 0 0.120994 -1.036139 -1.438705 9 6 0 -1.662025 2.894251 -1.865387 10 1 0 -2.291004 3.049777 -2.721274 11 1 0 -1.384955 3.773512 -1.312789 12 6 0 -1.253319 1.693042 -1.514839 13 6 0 -0.381290 1.406641 -0.314982 14 1 0 -1.556455 0.837171 -2.089746 15 1 0 -0.168880 2.336067 0.201891 16 1 0 0.570899 0.993278 -0.632088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088074 0.000000 3 H 1.085635 1.742294 0.000000 4 C 1.515676 2.119239 2.129731 0.000000 5 C 2.538743 3.136909 3.288270 1.316677 0.000000 6 H 2.189274 2.568533 2.430339 1.076813 2.061658 7 H 3.506204 4.034525 4.155967 2.085005 1.073390 8 H 2.833395 3.445175 3.690874 2.102394 1.072743 9 C 3.587343 4.411184 3.485646 4.443592 4.721824 10 H 4.459983 5.364692 4.265537 5.125636 5.296851 11 H 3.899982 4.522298 3.758388 5.019320 5.432153 12 C 2.533558 3.450706 2.694257 3.203526 3.413171 13 C 1.545703 2.160104 2.152153 2.594013 3.020631 14 H 2.837836 3.867878 3.033023 2.971554 2.909764 15 H 2.153724 2.388603 2.523095 3.490162 4.050522 16 H 2.164766 2.550220 3.045398 2.787523 2.804274 6 7 8 9 10 6 H 0.000000 7 H 2.387216 0.000000 8 H 3.039822 1.819400 0.000000 9 C 5.241285 5.651010 4.336956 0.000000 10 H 5.863841 6.119845 4.915021 1.073473 0.000000 11 H 5.803572 6.426813 5.041476 1.074817 1.824430 12 C 4.081197 4.366292 3.056626 1.316369 2.091173 13 C 3.533377 4.090715 2.735365 2.501404 3.483840 14 H 3.805532 3.708819 2.597495 2.071971 2.415371 15 H 4.326386 5.122865 3.761298 2.610496 3.682076 16 H 3.829313 3.838769 2.229704 3.181301 4.096874 11 12 13 14 15 11 H 0.000000 12 C 2.094399 0.000000 13 C 2.757723 1.510668 0.000000 14 H 3.042232 1.074674 2.203428 0.000000 15 H 2.416472 2.129942 1.084485 3.069797 0.000000 16 H 3.466759 2.143990 1.085398 2.583558 1.745245 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 -0.656105 1.090828 -0.206483 2 1 0 -1.067526 1.990601 0.246340 3 1 0 -0.255029 1.385726 -1.171251 4 6 0 -1.798048 0.119344 -0.428874 5 6 0 -2.038818 -0.992125 0.234678 6 1 0 -2.482405 0.414068 -1.206254 7 1 0 -2.895791 -1.598123 0.009888 8 1 0 -1.406400 -1.348377 1.024558 9 6 0 2.614841 -0.380410 -0.279991 10 1 0 3.153999 -1.150788 -0.797843 11 1 0 3.187594 0.474542 0.030239 12 6 0 1.324626 -0.479983 -0.038622 13 6 0 0.507070 0.573992 0.670503 14 1 0 0.785070 -1.348359 -0.369872 15 1 0 1.147823 1.410888 0.925743 16 1 0 0.111269 0.179946 1.601180 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3700804 1.9583186 1.7379934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2049646991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche5attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000022 0.000098 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689615678 A.U. after 9 cycles NFock= 9 Conv=0.15D-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 0.000014497 -0.000012061 -0.000007851 2 1 -0.000014095 -0.000005644 0.000007854 3 1 -0.000013373 -0.000001573 -0.000002147 4 6 0.000004633 0.000006478 0.000008716 5 6 -0.000008371 0.000020057 -0.000001895 6 1 0.000006733 -0.000000354 0.000005938 7 1 -0.000002250 -0.000002021 -0.000000676 8 1 0.000000927 -0.000003899 0.000000483 9 6 -0.000019037 -0.000007073 0.000005874 10 1 0.000001584 0.000000308 -0.000001104 11 1 0.000007661 0.000001164 -0.000004880 12 6 0.000000178 0.000011087 0.000003186 13 6 0.000002441 -0.000001662 0.000005085 14 1 0.000008212 -0.000001357 -0.000008015 15 1 0.000007292 -0.000004123 -0.000003392 16 1 0.000002968 0.000000674 -0.000007176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020057 RMS 0.000007354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023198 RMS 0.000005701 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.11D-07 DEPred=-2.05D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.66D-03 DXMaxT set to 1.33D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00407 0.00735 0.01747 0.02027 Eigenvalues --- 0.03207 0.03255 0.03411 0.03793 0.04497 Eigenvalues --- 0.05240 0.05315 0.05436 0.09338 0.10783 Eigenvalues --- 0.12832 0.13861 0.14880 0.15965 0.16007 Eigenvalues --- 0.16026 0.16118 0.16646 0.20932 0.22165 Eigenvalues --- 0.22777 0.25013 0.29723 0.32426 0.35157 Eigenvalues --- 0.35293 0.35376 0.35619 0.36110 0.36623 Eigenvalues --- 0.36688 0.36796 0.36834 0.37067 0.38203 Eigenvalues --- 0.63132 0.65832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.07045544D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13555 -0.10625 -0.02600 0.00038 -0.00369 Iteration 1 RMS(Cart)= 0.00080388 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05616 0.00000 0.00000 0.00000 0.00000 2.05617 R2 2.05155 0.00001 0.00000 0.00003 0.00003 2.05158 R3 2.86421 -0.00002 0.00003 -0.00007 -0.00004 2.86417 R4 2.92096 0.00001 -0.00004 0.00004 0.00000 2.92095 R5 2.48816 -0.00001 0.00000 -0.00001 -0.00001 2.48815 R6 2.03488 0.00000 -0.00001 0.00000 0.00000 2.03488 R7 2.02841 0.00000 0.00000 0.00001 0.00001 2.02842 R8 2.02719 0.00000 -0.00001 0.00000 -0.00001 2.02718 R9 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R10 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R11 2.48758 0.00000 0.00000 0.00000 0.00000 2.48758 R12 2.85475 0.00001 -0.00003 0.00003 0.00001 2.85476 R13 2.03084 0.00000 -0.00001 0.00001 0.00000 2.03084 R14 2.04938 0.00000 0.00000 -0.00001 0.00000 2.04938 R15 2.05111 0.00000 0.00000 0.00001 0.00001 2.05111 A1 1.85970 0.00000 0.00002 -0.00005 -0.00003 1.85967 A2 1.88201 0.00000 -0.00001 0.00001 0.00000 1.88201 A3 1.90173 0.00001 -0.00003 0.00011 0.00008 1.90181 A4 1.89870 0.00000 0.00004 -0.00008 -0.00005 1.89865 A5 1.89338 0.00001 -0.00005 0.00002 -0.00003 1.89335 A6 2.02183 0.00000 0.00003 -0.00001 0.00002 2.02186 A7 2.22042 -0.00001 0.00000 -0.00004 -0.00004 2.22039 A8 1.99251 0.00000 0.00002 0.00001 0.00003 1.99254 A9 2.06991 0.00001 -0.00002 0.00003 0.00001 2.06992 A10 2.11417 0.00000 0.00001 -0.00002 -0.00001 2.11416 A11 2.14553 0.00000 -0.00002 0.00003 0.00002 2.14554 A12 2.02348 0.00000 0.00001 -0.00001 0.00000 2.02348 A13 2.02912 0.00000 -0.00001 0.00000 -0.00001 2.02911 A14 2.12521 0.00000 0.00000 0.00001 0.00001 2.12522 A15 2.12886 0.00000 0.00000 -0.00001 0.00000 2.12885 A16 2.16969 0.00001 -0.00004 0.00004 -0.00001 2.16969 A17 2.09058 -0.00001 0.00001 -0.00004 -0.00004 2.09054 A18 2.02276 -0.00001 0.00003 0.00001 0.00004 2.02281 A19 1.95434 -0.00001 -0.00001 -0.00002 -0.00003 1.95431 A20 1.89665 0.00000 -0.00001 0.00003 0.00002 1.89667 A21 1.91078 0.00001 -0.00003 0.00006 0.00003 1.91081 A22 1.90618 0.00000 -0.00002 0.00004 0.00002 1.90620 A23 1.92469 0.00000 0.00003 -0.00007 -0.00003 1.92466 A24 1.86900 0.00000 0.00003 -0.00004 -0.00001 1.86899 D1 -1.88455 -0.00001 0.00006 -0.00123 -0.00117 -1.88571 D2 1.22849 -0.00001 0.00008 -0.00114 -0.00106 1.22743 D3 2.38828 0.00000 0.00003 -0.00113 -0.00110 2.38717 D4 -0.78187 0.00000 0.00004 -0.00104 -0.00100 -0.78287 D5 0.25081 0.00000 0.00003 -0.00108 -0.00105 0.24976 D6 -2.91934 0.00000 0.00005 -0.00099 -0.00094 -2.92028 D7 -2.91877 0.00000 -0.00019 0.00049 0.00031 -2.91846 D8 -0.81164 0.00000 -0.00022 0.00055 0.00033 -0.81131 D9 1.22421 0.00000 -0.00020 0.00055 0.00034 1.22456 D10 -0.90074 0.00000 -0.00021 0.00051 0.00030 -0.90044 D11 1.20638 0.00000 -0.00024 0.00056 0.00032 1.20671 D12 -3.04095 0.00000 -0.00022 0.00056 0.00034 -3.04061 D13 1.23954 0.00000 -0.00017 0.00040 0.00023 1.23977 D14 -2.93652 0.00000 -0.00021 0.00046 0.00025 -2.93627 D15 -0.90066 0.00000 -0.00019 0.00046 0.00027 -0.90040 D16 3.11427 0.00000 0.00007 0.00007 0.00014 3.11440 D17 -0.02463 0.00000 0.00001 0.00012 0.00013 -0.02449 D18 0.00235 0.00000 0.00005 -0.00003 0.00002 0.00237 D19 -3.13654 0.00000 -0.00001 0.00002 0.00002 -3.13653 D20 -3.12938 0.00000 0.00003 -0.00004 -0.00001 -3.12939 D21 -0.00713 0.00000 -0.00004 0.00000 -0.00004 -0.00717 D22 0.01320 0.00001 0.00002 0.00023 0.00025 0.01345 D23 3.13544 0.00001 -0.00005 0.00027 0.00022 3.13567 D24 2.11612 0.00000 -0.00098 -0.00055 -0.00153 2.11459 D25 0.01453 0.00000 -0.00095 -0.00060 -0.00155 0.01297 D26 -2.03480 0.00000 -0.00099 -0.00054 -0.00153 -2.03633 D27 -1.00681 -0.00001 -0.00091 -0.00059 -0.00150 -1.00831 D28 -3.10840 -0.00001 -0.00088 -0.00064 -0.00153 -3.10993 D29 1.12546 0.00000 -0.00092 -0.00058 -0.00150 1.12396 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003365 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-4.285561D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061334 0.434158 0.675216 2 1 0 -0.507209 0.437910 1.611614 3 1 0 -2.053640 0.811972 0.901544 4 6 0 -1.180575 -1.004126 0.212254 5 6 0 -0.554597 -1.569914 -0.798518 6 1 0 -1.839286 -1.607556 0.813496 7 1 0 -0.694426 -2.609545 -1.026089 8 1 0 0.120081 -1.035980 -1.439212 9 6 0 -1.662390 2.894006 -1.864992 10 1 0 -2.291102 3.049544 -2.721073 11 1 0 -1.386286 3.773157 -1.311738 12 6 0 -1.252640 1.692950 -1.515137 13 6 0 -0.380900 1.406552 -0.315065 14 1 0 -1.554674 0.837219 -2.090834 15 1 0 -0.168373 2.336002 0.201712 16 1 0 0.571262 0.992951 -0.631960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088076 0.000000 3 H 1.085651 1.742289 0.000000 4 C 1.515656 2.119221 2.129689 0.000000 5 C 2.538696 3.137250 3.287966 1.316672 0.000000 6 H 2.189276 2.568142 2.430600 1.076810 2.061658 7 H 3.506164 4.034787 4.155720 2.084995 1.073393 8 H 2.833347 3.445778 3.690410 2.102394 1.072737 9 C 3.586750 4.410628 3.484489 4.443256 4.721350 10 H 4.459524 5.364241 4.264560 5.125418 5.296324 11 H 3.899038 4.521354 3.756673 5.018695 5.431713 12 C 2.533536 3.450705 2.694081 3.203637 3.412783 13 C 1.545703 2.160165 2.152144 2.594015 3.020471 14 H 2.838464 3.868430 3.033798 2.972325 2.909385 15 H 2.153740 2.388596 2.523225 3.490146 4.050408 16 H 2.164792 2.550449 3.045406 2.787462 2.804206 6 7 8 9 10 6 H 0.000000 7 H 2.387208 0.000000 8 H 3.039821 1.819395 0.000000 9 C 5.241149 5.650644 4.336275 0.000000 10 H 5.863948 6.119446 4.914109 1.073473 0.000000 11 H 5.802922 6.426441 5.041150 1.074817 1.824426 12 C 4.081670 4.366031 3.055681 1.316369 2.091179 13 C 3.533467 4.090585 2.735077 2.501402 3.483844 14 H 3.806975 3.708623 2.595822 2.071950 2.415348 15 H 4.326417 5.122759 3.761130 2.610502 3.682090 16 H 3.829193 3.838655 2.229749 3.181757 4.097205 11 12 13 14 15 11 H 0.000000 12 C 2.094396 0.000000 13 C 2.757713 1.510671 0.000000 14 H 3.042216 1.074675 2.203461 0.000000 15 H 2.416456 2.129958 1.084483 3.069845 0.000000 16 H 3.467512 2.143973 1.085403 2.583054 1.745237 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 -0.655879 1.090804 -0.206474 2 1 0 -1.067145 1.990860 0.245930 3 1 0 -0.254527 1.385267 -1.171278 4 6 0 -1.798049 0.119610 -0.428831 5 6 0 -2.038611 -0.992168 0.234269 6 1 0 -2.482698 0.414763 -1.205788 7 1 0 -2.895705 -1.598009 0.009504 8 1 0 -1.405916 -1.348849 1.023725 9 6 0 2.614518 -0.380182 -0.280528 10 1 0 3.153699 -1.150717 -0.798121 11 1 0 3.187080 0.475274 0.028661 12 6 0 1.324560 -0.480273 -0.038000 13 6 0 0.506997 0.573882 0.670856 14 1 0 0.785253 -1.349258 -0.368060 15 1 0 1.147806 1.410697 0.926216 16 1 0 0.110930 0.179933 1.601465 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3691855 1.9586199 1.7382256 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2089351428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche5attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 -0.000002 0.000007 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689615732 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 -0.000004017 -0.000011937 0.000005850 2 1 -0.000007456 -0.000001911 0.000002116 3 1 -0.000005250 -0.000001292 -0.000001858 4 6 0.000011470 0.000010931 -0.000003897 5 6 -0.000009640 0.000001579 -0.000001467 6 1 0.000003719 0.000002355 0.000007180 7 1 0.000000642 -0.000000682 -0.000000078 8 1 0.000002763 -0.000002878 -0.000000140 9 6 0.000001694 -0.000001980 -0.000005897 10 1 -0.000003002 -0.000001314 0.000001914 11 1 0.000000005 0.000000478 0.000001353 12 6 -0.000002485 0.000013497 0.000001173 13 6 0.000010341 -0.000003994 -0.000005152 14 1 0.000000948 -0.000000479 0.000000476 15 1 -0.000000639 -0.000002948 -0.000001084 16 1 0.000000907 0.000000574 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013497 RMS 0.000004897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014008 RMS 0.000003812 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -5.32D-08 DEPred=-4.29D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.64D-03 DXMaxT set to 1.33D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00224 0.00748 0.01745 0.02030 Eigenvalues --- 0.03193 0.03306 0.03412 0.03801 0.04698 Eigenvalues --- 0.05303 0.05395 0.05432 0.09352 0.10898 Eigenvalues --- 0.12806 0.13844 0.14889 0.15954 0.16005 Eigenvalues --- 0.16020 0.16104 0.16834 0.20683 0.22667 Eigenvalues --- 0.23383 0.25186 0.29878 0.32388 0.35169 Eigenvalues --- 0.35316 0.35342 0.35604 0.36044 0.36637 Eigenvalues --- 0.36776 0.36792 0.36871 0.37031 0.38425 Eigenvalues --- 0.63121 0.65857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.27084062D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.45121 -0.45544 -0.00536 0.00889 0.00071 Iteration 1 RMS(Cart)= 0.00057744 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05617 0.00000 0.00000 -0.00001 -0.00001 2.05616 R2 2.05158 0.00000 0.00001 0.00001 0.00003 2.05161 R3 2.86417 -0.00001 -0.00002 -0.00001 -0.00003 2.86414 R4 2.92095 0.00001 0.00001 -0.00001 0.00000 2.92095 R5 2.48815 0.00000 -0.00001 0.00000 0.00000 2.48815 R6 2.03488 0.00000 0.00000 0.00000 0.00000 2.03488 R7 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R8 2.02718 0.00000 -0.00001 0.00000 -0.00001 2.02717 R9 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R10 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R11 2.48758 0.00000 0.00000 0.00000 0.00000 2.48758 R12 2.85476 0.00000 0.00000 0.00002 0.00002 2.85478 R13 2.03084 0.00000 0.00000 0.00000 0.00000 2.03085 R14 2.04938 0.00000 0.00000 0.00000 -0.00001 2.04937 R15 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 A1 1.85967 0.00000 -0.00001 -0.00003 -0.00005 1.85962 A2 1.88201 0.00000 0.00000 -0.00001 0.00000 1.88200 A3 1.90181 0.00000 0.00004 0.00000 0.00004 1.90185 A4 1.89865 0.00000 -0.00003 -0.00001 -0.00004 1.89861 A5 1.89335 0.00000 -0.00001 0.00000 -0.00001 1.89334 A6 2.02186 0.00000 0.00001 0.00004 0.00005 2.02191 A7 2.22039 0.00001 -0.00001 0.00009 0.00008 2.22046 A8 1.99254 -0.00001 0.00001 -0.00007 -0.00006 1.99248 A9 2.06992 0.00000 0.00001 -0.00001 -0.00001 2.06991 A10 2.11416 0.00000 -0.00001 0.00000 -0.00001 2.11415 A11 2.14554 0.00000 0.00001 0.00002 0.00003 2.14557 A12 2.02348 0.00000 0.00000 -0.00001 -0.00002 2.02346 A13 2.02911 0.00000 0.00000 0.00000 0.00000 2.02911 A14 2.12522 0.00000 0.00000 0.00000 0.00000 2.12522 A15 2.12885 0.00000 0.00000 0.00000 0.00000 2.12885 A16 2.16969 0.00001 0.00001 0.00001 0.00001 2.16970 A17 2.09054 0.00000 -0.00002 -0.00001 -0.00003 2.09052 A18 2.02281 0.00000 0.00001 0.00000 0.00001 2.02282 A19 1.95431 0.00000 -0.00002 0.00000 -0.00002 1.95430 A20 1.89667 0.00000 0.00001 0.00000 0.00001 1.89669 A21 1.91081 0.00000 0.00002 0.00000 0.00002 1.91083 A22 1.90620 0.00000 0.00002 -0.00004 -0.00002 1.90617 A23 1.92466 0.00000 -0.00002 0.00004 0.00002 1.92468 A24 1.86899 0.00000 -0.00001 0.00000 -0.00001 1.86898 D1 -1.88571 0.00000 -0.00049 -0.00102 -0.00150 -1.88722 D2 1.22743 -0.00001 -0.00046 -0.00094 -0.00140 1.22603 D3 2.38717 0.00000 -0.00046 -0.00097 -0.00143 2.38574 D4 -0.78287 0.00000 -0.00043 -0.00090 -0.00133 -0.78419 D5 0.24976 0.00000 -0.00042 -0.00100 -0.00142 0.24834 D6 -2.92028 0.00000 -0.00039 -0.00092 -0.00132 -2.92160 D7 -2.91846 0.00000 0.00016 0.00045 0.00061 -2.91786 D8 -0.81131 0.00000 0.00018 0.00040 0.00057 -0.81074 D9 1.22456 0.00000 0.00018 0.00040 0.00058 1.22514 D10 -0.90044 0.00000 0.00016 0.00041 0.00056 -0.89988 D11 1.20671 0.00000 0.00017 0.00036 0.00053 1.20724 D12 -3.04061 0.00000 0.00018 0.00036 0.00054 -3.04007 D13 1.23977 0.00000 0.00012 0.00043 0.00054 1.24031 D14 -2.93627 0.00000 0.00013 0.00038 0.00051 -2.93576 D15 -0.90040 0.00000 0.00014 0.00038 0.00052 -0.89988 D16 3.11440 0.00000 0.00004 0.00008 0.00012 3.11452 D17 -0.02449 0.00000 0.00006 0.00007 0.00013 -0.02436 D18 0.00237 0.00000 0.00001 0.00000 0.00001 0.00238 D19 -3.13653 0.00000 0.00003 0.00000 0.00003 -3.13650 D20 -3.12939 0.00000 0.00002 0.00011 0.00013 -3.12926 D21 -0.00717 0.00000 -0.00002 0.00008 0.00006 -0.00711 D22 0.01345 0.00000 0.00012 -0.00012 0.00001 0.01346 D23 3.13567 0.00000 0.00009 -0.00015 -0.00006 3.13561 D24 2.11459 0.00000 -0.00070 0.00036 -0.00033 2.11426 D25 0.01297 0.00000 -0.00071 0.00039 -0.00032 0.01265 D26 -2.03633 0.00000 -0.00070 0.00040 -0.00030 -2.03663 D27 -1.00831 0.00000 -0.00066 0.00039 -0.00027 -1.00858 D28 -3.10993 0.00000 -0.00068 0.00042 -0.00025 -3.11018 D29 1.12396 0.00000 -0.00067 0.00043 -0.00024 1.12372 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002147 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-1.866379D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061514 0.434185 0.675141 2 1 0 -0.507898 0.438295 1.611835 3 1 0 -2.054028 0.811842 0.900891 4 6 0 -1.180260 -1.004237 0.212534 5 6 0 -0.554869 -1.569889 -0.798677 6 1 0 -1.838150 -1.607899 0.814443 7 1 0 -0.694387 -2.609630 -1.025942 8 1 0 0.119010 -1.035762 -1.440043 9 6 0 -1.662261 2.894055 -1.864949 10 1 0 -2.290936 3.049638 -2.721048 11 1 0 -1.386381 3.773150 -1.311491 12 6 0 -1.252396 1.692998 -1.515233 13 6 0 -0.380824 1.406493 -0.315048 14 1 0 -1.554267 0.837334 -2.091119 15 1 0 -0.168268 2.335927 0.201739 16 1 0 0.571339 0.992799 -0.631816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088073 0.000000 3 H 1.085666 1.742268 0.000000 4 C 1.515640 2.119201 2.129660 0.000000 5 C 2.538728 3.137766 3.287651 1.316671 0.000000 6 H 2.189218 2.567550 2.430890 1.076811 2.061653 7 H 3.506177 4.035157 4.155453 2.084990 1.073395 8 H 2.833441 3.446711 3.689947 2.102405 1.072733 9 C 3.586630 4.410367 3.484101 4.443528 4.721233 10 H 4.459392 5.363973 4.264070 5.125759 5.296175 11 H 3.898838 4.520932 3.756292 5.018821 5.431616 12 C 2.533532 3.450668 2.693827 3.203976 3.412686 13 C 1.545703 2.160193 2.152145 2.594043 3.020436 14 H 2.838579 3.868590 3.033568 2.972891 2.909283 15 H 2.153746 2.388457 2.523438 3.490121 4.050394 16 H 2.164808 2.550724 3.045404 2.787325 2.804203 6 7 8 9 10 6 H 0.000000 7 H 2.387191 0.000000 8 H 3.039823 1.819383 0.000000 9 C 5.241914 5.650775 4.335543 0.000000 10 H 5.864927 6.119614 4.913177 1.073473 0.000000 11 H 5.803394 6.426529 5.040671 1.074818 1.824428 12 C 4.082453 4.366164 3.054921 1.316369 2.091178 13 C 3.533569 4.090592 2.734969 2.501422 3.483861 14 H 3.808155 3.708849 2.594657 2.071935 2.415322 15 H 4.326393 5.122747 3.761152 2.610502 3.682090 16 H 3.828960 3.838606 2.229998 3.181880 4.097328 11 12 13 14 15 11 H 0.000000 12 C 2.094396 0.000000 13 C 2.757736 1.510684 0.000000 14 H 3.042206 1.074677 2.203483 0.000000 15 H 2.416459 2.129949 1.084480 3.069849 0.000000 16 H 3.467705 2.143996 1.085403 2.583009 1.745229 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 -0.655824 1.090748 -0.206500 2 1 0 -1.066789 1.991117 0.245546 3 1 0 -0.254434 1.384736 -1.171450 4 6 0 -1.798313 0.119869 -0.428483 5 6 0 -2.038457 -0.992387 0.233966 6 1 0 -2.483575 0.415688 -1.204646 7 1 0 -2.895809 -1.597954 0.009433 8 1 0 -1.405185 -1.349754 1.022642 9 6 0 2.614528 -0.380040 -0.280619 10 1 0 3.153739 -1.150497 -0.798297 11 1 0 3.186998 0.475542 0.028401 12 6 0 1.324619 -0.480305 -0.037910 13 6 0 0.506960 0.573800 0.670937 14 1 0 0.785418 -1.349398 -0.367864 15 1 0 1.147746 1.410598 0.926397 16 1 0 0.110816 0.179808 1.601496 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3694744 1.9586237 1.7381544 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2085217216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche5attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000014 -0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689615755 A.U. after 7 cycles NFock= 7 Conv=0.52D-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 -0.000010270 -0.000007745 0.000008185 2 1 -0.000000469 -0.000002796 -0.000000395 3 1 -0.000000279 -0.000003099 -0.000001497 4 6 0.000008866 0.000011032 -0.000006957 5 6 -0.000007451 -0.000001779 0.000001642 6 1 0.000000507 0.000001524 0.000005227 7 1 0.000001174 0.000000368 0.000001273 8 1 0.000003776 0.000000880 -0.000000406 9 6 -0.000003396 -0.000001036 0.000001916 10 1 0.000000785 -0.000000764 -0.000000736 11 1 0.000002197 0.000000095 -0.000000915 12 6 -0.000001135 0.000007719 0.000001238 13 6 0.000007611 -0.000000907 -0.000012113 14 1 0.000000832 -0.000000133 0.000001589 15 1 -0.000002768 -0.000000945 0.000001072 16 1 0.000000022 -0.000002414 0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012113 RMS 0.000004383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012186 RMS 0.000002678 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -2.31D-08 DEPred=-1.87D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.89D-03 DXMaxT set to 1.33D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00194 0.00747 0.01758 0.02039 Eigenvalues --- 0.03200 0.03314 0.03483 0.03840 0.04618 Eigenvalues --- 0.05308 0.05428 0.05692 0.09460 0.10834 Eigenvalues --- 0.12922 0.13938 0.14912 0.15907 0.16013 Eigenvalues --- 0.16029 0.16097 0.16758 0.20462 0.22670 Eigenvalues --- 0.23449 0.26018 0.29689 0.32187 0.35156 Eigenvalues --- 0.35335 0.35382 0.35680 0.35969 0.36640 Eigenvalues --- 0.36785 0.36805 0.36872 0.37109 0.38227 Eigenvalues --- 0.63138 0.65896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.18456629D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39336 -0.41664 -0.07637 0.08722 0.01243 Iteration 1 RMS(Cart)= 0.00032344 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R2 2.05161 0.00000 0.00001 -0.00001 0.00000 2.05162 R3 2.86414 -0.00001 -0.00003 -0.00001 -0.00004 2.86410 R4 2.92095 0.00001 0.00003 -0.00001 0.00001 2.92097 R5 2.48815 0.00000 0.00000 0.00000 -0.00001 2.48814 R6 2.03488 0.00000 0.00000 0.00001 0.00001 2.03489 R7 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R8 2.02717 0.00000 0.00000 0.00000 0.00001 2.02718 R9 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R10 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R11 2.48758 0.00000 0.00000 0.00000 0.00000 2.48757 R12 2.85478 0.00000 0.00002 -0.00002 0.00000 2.85478 R13 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 R14 2.04937 0.00000 -0.00001 0.00001 0.00000 2.04937 R15 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 A1 1.85962 0.00000 -0.00001 0.00002 0.00001 1.85963 A2 1.88200 0.00000 -0.00002 0.00000 -0.00002 1.88198 A3 1.90185 0.00000 0.00003 -0.00002 0.00001 1.90186 A4 1.89861 0.00000 -0.00003 0.00003 -0.00001 1.89861 A5 1.89334 0.00000 0.00003 0.00000 0.00003 1.89337 A6 2.02191 0.00000 0.00000 -0.00001 -0.00001 2.02190 A7 2.22046 0.00001 0.00003 0.00001 0.00005 2.22051 A8 1.99248 -0.00001 -0.00004 -0.00001 -0.00005 1.99243 A9 2.06991 0.00000 0.00001 -0.00001 0.00000 2.06992 A10 2.11415 0.00000 -0.00001 0.00000 0.00000 2.11414 A11 2.14557 0.00000 0.00001 -0.00001 0.00001 2.14558 A12 2.02346 0.00000 -0.00001 0.00000 0.00000 2.02346 A13 2.02911 0.00000 0.00000 0.00000 0.00001 2.02912 A14 2.12522 0.00000 0.00000 0.00000 -0.00001 2.12522 A15 2.12885 0.00000 0.00000 0.00000 0.00000 2.12885 A16 2.16970 0.00000 0.00002 0.00000 0.00002 2.16972 A17 2.09052 0.00000 -0.00001 0.00001 0.00000 2.09052 A18 2.02282 0.00000 -0.00001 -0.00001 -0.00002 2.02280 A19 1.95430 0.00000 0.00001 -0.00002 -0.00001 1.95429 A20 1.89669 0.00000 -0.00001 0.00001 0.00000 1.89669 A21 1.91083 0.00000 0.00002 -0.00004 -0.00002 1.91081 A22 1.90617 0.00000 -0.00002 0.00001 -0.00001 1.90617 A23 1.92468 0.00000 0.00001 0.00001 0.00002 1.92470 A24 1.86898 0.00000 -0.00001 0.00003 0.00002 1.86900 D1 -1.88722 0.00000 -0.00048 -0.00007 -0.00055 -1.88777 D2 1.22603 0.00000 -0.00046 -0.00011 -0.00058 1.22545 D3 2.38574 0.00000 -0.00044 -0.00010 -0.00054 2.38520 D4 -0.78419 0.00000 -0.00042 -0.00014 -0.00057 -0.78476 D5 0.24834 0.00000 -0.00046 -0.00010 -0.00056 0.24778 D6 -2.92160 0.00000 -0.00044 -0.00015 -0.00059 -2.92219 D7 -2.91786 0.00000 0.00028 0.00006 0.00034 -2.91752 D8 -0.81074 0.00000 0.00025 0.00007 0.00032 -0.81042 D9 1.22514 0.00000 0.00025 0.00008 0.00033 1.22547 D10 -0.89988 0.00000 0.00030 0.00007 0.00036 -0.89951 D11 1.20724 0.00000 0.00027 0.00007 0.00035 1.20758 D12 -3.04007 0.00000 0.00027 0.00009 0.00036 -3.03971 D13 1.24031 0.00000 0.00028 0.00009 0.00037 1.24068 D14 -2.93576 0.00000 0.00025 0.00010 0.00035 -2.93541 D15 -0.89988 0.00000 0.00025 0.00012 0.00036 -0.89952 D16 3.11452 0.00000 0.00001 -0.00004 -0.00003 3.11449 D17 -0.02436 0.00000 0.00004 0.00002 0.00005 -0.02431 D18 0.00238 0.00000 -0.00001 0.00001 0.00000 0.00238 D19 -3.13650 0.00000 0.00002 0.00007 0.00008 -3.13641 D20 -3.12926 0.00000 0.00003 -0.00008 -0.00004 -3.12930 D21 -0.00711 0.00000 0.00004 -0.00008 -0.00003 -0.00714 D22 0.01346 0.00000 0.00001 0.00003 0.00005 0.01350 D23 3.13561 0.00000 0.00002 0.00003 0.00005 3.13566 D24 2.11426 0.00000 0.00019 0.00008 0.00027 2.11453 D25 0.01265 0.00000 0.00022 0.00006 0.00028 0.01294 D26 -2.03663 0.00000 0.00023 0.00002 0.00025 -2.03638 D27 -1.00858 0.00000 0.00018 0.00008 0.00026 -1.00832 D28 -3.11018 0.00000 0.00021 0.00007 0.00027 -3.10991 D29 1.12372 0.00000 0.00022 0.00002 0.00024 1.12396 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-3.822950D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0857 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5156 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5457 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3167 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0734 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0727 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0735 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0748 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3164 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5107 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0747 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0845 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.5485 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8307 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.9681 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7825 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.4804 -DE/DX = 0.0 ! ! A6 A(4,1,13) 115.8468 -DE/DX = 0.0 ! ! A7 A(1,4,5) 127.223 -DE/DX = 0.0 ! ! A8 A(1,4,6) 114.1606 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.5973 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.1318 -DE/DX = 0.0 ! ! A11 A(4,5,8) 122.9322 -DE/DX = 0.0 ! ! A12 A(7,5,8) 115.9359 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2596 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.7663 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.9741 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.3147 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.7777 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.8989 -DE/DX = 0.0 ! ! A19 A(1,13,12) 111.973 -DE/DX = 0.0 ! ! A20 A(1,13,15) 108.6721 -DE/DX = 0.0 ! ! A21 A(1,13,16) 109.4826 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.2158 -DE/DX = 0.0 ! ! A23 A(12,13,16) 110.2759 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.0847 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -108.1297 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 70.2464 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 136.6931 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -44.9309 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 14.2289 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -167.3951 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -167.1809 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -46.4521 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 70.1951 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -51.5592 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 69.1696 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -174.1831 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 71.0647 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -168.2065 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -51.5592 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 178.4489 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -1.3958 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) 0.1365 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -179.7082 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.2934 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -0.4073 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.771 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 179.6571 -DE/DX = 0.0 ! ! D24 D(9,12,13,1) 121.1379 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) 0.725 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -116.6902 -DE/DX = 0.0 ! ! D27 D(14,12,13,1) -57.7873 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -178.2002 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 64.3845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061514 0.434185 0.675141 2 1 0 -0.507898 0.438295 1.611835 3 1 0 -2.054028 0.811842 0.900891 4 6 0 -1.180260 -1.004237 0.212534 5 6 0 -0.554869 -1.569889 -0.798677 6 1 0 -1.838150 -1.607899 0.814443 7 1 0 -0.694387 -2.609630 -1.025942 8 1 0 0.119010 -1.035762 -1.440043 9 6 0 -1.662261 2.894055 -1.864949 10 1 0 -2.290936 3.049638 -2.721048 11 1 0 -1.386381 3.773150 -1.311491 12 6 0 -1.252396 1.692998 -1.515233 13 6 0 -0.380824 1.406493 -0.315048 14 1 0 -1.554267 0.837334 -2.091119 15 1 0 -0.168268 2.335927 0.201739 16 1 0 0.571339 0.992799 -0.631816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088073 0.000000 3 H 1.085666 1.742268 0.000000 4 C 1.515640 2.119201 2.129660 0.000000 5 C 2.538728 3.137766 3.287651 1.316671 0.000000 6 H 2.189218 2.567550 2.430890 1.076811 2.061653 7 H 3.506177 4.035157 4.155453 2.084990 1.073395 8 H 2.833441 3.446711 3.689947 2.102405 1.072733 9 C 3.586630 4.410367 3.484101 4.443528 4.721233 10 H 4.459392 5.363973 4.264070 5.125759 5.296175 11 H 3.898838 4.520932 3.756292 5.018821 5.431616 12 C 2.533532 3.450668 2.693827 3.203976 3.412686 13 C 1.545703 2.160193 2.152145 2.594043 3.020436 14 H 2.838579 3.868590 3.033568 2.972891 2.909283 15 H 2.153746 2.388457 2.523438 3.490121 4.050394 16 H 2.164808 2.550724 3.045404 2.787325 2.804203 6 7 8 9 10 6 H 0.000000 7 H 2.387191 0.000000 8 H 3.039823 1.819383 0.000000 9 C 5.241914 5.650775 4.335543 0.000000 10 H 5.864927 6.119614 4.913177 1.073473 0.000000 11 H 5.803394 6.426529 5.040671 1.074818 1.824428 12 C 4.082453 4.366164 3.054921 1.316369 2.091178 13 C 3.533569 4.090592 2.734969 2.501422 3.483861 14 H 3.808155 3.708849 2.594657 2.071935 2.415322 15 H 4.326393 5.122747 3.761152 2.610502 3.682090 16 H 3.828960 3.838606 2.229998 3.181880 4.097328 11 12 13 14 15 11 H 0.000000 12 C 2.094396 0.000000 13 C 2.757736 1.510684 0.000000 14 H 3.042206 1.074677 2.203483 0.000000 15 H 2.416459 2.129949 1.084480 3.069849 0.000000 16 H 3.467705 2.143996 1.085403 2.583009 1.745229 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 -0.655824 1.090748 -0.206500 2 1 0 -1.066789 1.991117 0.245546 3 1 0 -0.254434 1.384736 -1.171450 4 6 0 -1.798313 0.119869 -0.428483 5 6 0 -2.038457 -0.992387 0.233966 6 1 0 -2.483575 0.415688 -1.204646 7 1 0 -2.895809 -1.597954 0.009433 8 1 0 -1.405185 -1.349754 1.022642 9 6 0 2.614528 -0.380040 -0.280619 10 1 0 3.153739 -1.150497 -0.798297 11 1 0 3.186998 0.475542 0.028401 12 6 0 1.324619 -0.480305 -0.037910 13 6 0 0.506960 0.573800 0.670937 14 1 0 0.785418 -1.349398 -0.367864 15 1 0 1.147746 1.410598 0.926397 16 1 0 0.110816 0.179808 1.601496 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3694744 1.9586237 1.7381544 ********************************************************************** 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 -- -11.17558 -11.17040 -11.16843 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76371 -0.73676 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59612 -0.55349 -0.52493 -0.50017 -0.47583 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18845 0.19533 0.27459 0.29109 0.30968 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35592 0.37046 0.38339 Alpha virt. eigenvalues -- 0.38584 0.40856 0.41999 0.51300 0.51741 Alpha virt. eigenvalues -- 0.59880 0.62280 0.84389 0.91481 0.93318 Alpha virt. eigenvalues -- 0.96473 0.98611 1.01177 1.03128 1.05964 Alpha virt. eigenvalues -- 1.07265 1.10381 1.11517 1.12184 1.13776 Alpha virt. eigenvalues -- 1.18130 1.20420 1.30080 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37843 1.39153 1.39465 1.40809 1.43767 Alpha virt. eigenvalues -- 1.45595 1.47224 1.59945 1.64422 1.66546 Alpha virt. eigenvalues -- 1.73587 1.75848 1.99735 2.06055 2.29490 Alpha virt. eigenvalues -- 2.54704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452429 0.384874 0.381809 0.264597 -0.069941 -0.040833 2 H 0.384874 0.502879 -0.026780 -0.049777 -0.000078 0.000128 3 H 0.381809 -0.026780 0.505616 -0.047584 0.001862 -0.001427 4 C 0.264597 -0.049777 -0.047584 5.257833 0.543302 0.403747 5 C -0.069941 -0.000078 0.001862 0.543302 5.213221 -0.045094 6 H -0.040833 0.000128 -0.001427 0.403747 -0.045094 0.460160 7 H 0.002439 -0.000059 -0.000046 -0.051107 0.397767 -0.002686 8 H -0.002592 0.000066 0.000039 -0.051211 0.398279 0.002263 9 C 0.000544 -0.000017 0.000799 0.000150 0.000082 0.000000 10 H -0.000076 0.000001 -0.000012 0.000001 0.000000 0.000000 11 H 0.000034 -0.000002 0.000054 -0.000001 0.000000 0.000000 12 C -0.092497 0.003914 -0.001035 0.001986 -0.000784 -0.000077 13 C 0.254583 -0.039098 -0.042950 -0.071676 -0.004265 0.002175 14 H -0.001412 0.000018 0.000056 0.002486 0.001914 -0.000002 15 H -0.039843 -0.002522 -0.000659 0.003142 -0.000040 -0.000028 16 H -0.046595 -0.000847 0.003361 -0.002215 0.000829 0.000005 7 8 9 10 11 12 1 C 0.002439 -0.002592 0.000544 -0.000076 0.000034 -0.092497 2 H -0.000059 0.000066 -0.000017 0.000001 -0.000002 0.003914 3 H -0.000046 0.000039 0.000799 -0.000012 0.000054 -0.001035 4 C -0.051107 -0.051211 0.000150 0.000001 -0.000001 0.001986 5 C 0.397767 0.398279 0.000082 0.000000 0.000000 -0.000784 6 H -0.002686 0.002263 0.000000 0.000000 0.000000 -0.000077 7 H 0.463659 -0.022115 0.000000 0.000000 0.000000 -0.000007 8 H -0.022115 0.465372 0.000026 0.000000 0.000000 -0.000088 9 C 0.000000 0.000026 5.197644 0.396615 0.399622 0.543239 10 H 0.000000 0.000000 0.396615 0.467615 -0.021929 -0.051675 11 H 0.000000 0.000000 0.399622 -0.021929 0.472492 -0.054723 12 C -0.000007 -0.000088 0.543239 -0.051675 -0.054723 5.292483 13 C 0.000041 -0.000062 -0.080312 0.002684 -0.001779 0.270666 14 H 0.000035 0.000119 -0.039350 -0.001927 0.002183 0.396220 15 H 0.000000 0.000021 0.001764 0.000067 0.002423 -0.051086 16 H -0.000023 0.001449 0.000437 -0.000063 0.000082 -0.047947 13 14 15 16 1 C 0.254583 -0.001412 -0.039843 -0.046595 2 H -0.039098 0.000018 -0.002522 -0.000847 3 H -0.042950 0.000056 -0.000659 0.003361 4 C -0.071676 0.002486 0.003142 -0.002215 5 C -0.004265 0.001914 -0.000040 0.000829 6 H 0.002175 -0.000002 -0.000028 0.000005 7 H 0.000041 0.000035 0.000000 -0.000023 8 H -0.000062 0.000119 0.000021 0.001449 9 C -0.080312 -0.039350 0.001764 0.000437 10 H 0.002684 -0.001927 0.000067 -0.000063 11 H -0.001779 0.002183 0.002423 0.000082 12 C 0.270666 0.396220 -0.051086 -0.047947 13 C 5.435322 -0.037758 0.396046 0.384668 14 H -0.037758 0.440908 0.002104 -0.000478 15 H 0.396046 0.002104 0.491216 -0.023896 16 H 0.384668 -0.000478 -0.023896 0.507675 Mulliken charges: 1 1 C -0.447521 2 H 0.227299 3 H 0.226896 4 C -0.203674 5 C -0.437056 6 H 0.221668 7 H 0.212102 8 H 0.208435 9 C -0.421243 10 H 0.208698 11 H 0.201543 12 C -0.208591 13 C -0.468286 14 H 0.234882 15 H 0.221291 16 H 0.223556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006675 4 C 0.017994 5 C -0.016519 9 C -0.011002 12 C 0.026292 13 C -0.023439 Electronic spatial extent (au): = 750.5874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= 0.3782 Z= -0.0427 Tot= 0.4437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7204 YY= -37.6408 ZZ= -40.0115 XY= 0.8790 XZ= 0.6980 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0705 YY= 1.1501 ZZ= -1.2206 XY= 0.8790 XZ= 0.6980 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4515 YYY= 0.5149 ZZZ= 0.6895 XYY= -1.0218 XXY= -1.1205 XXZ= -6.7577 XZZ= -2.3408 YZZ= 0.7196 YYZ= 0.3016 XYZ= 4.2515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0528 YYYY= -195.5410 ZZZZ= -100.8971 XXXY= 13.6700 XXXZ= 6.6323 YYYX= 2.3338 YYYZ= 2.2304 ZZZX= 2.7151 ZZZY= -2.5350 XXYY= -146.2547 XXZZ= -145.7414 YYZZ= -49.1538 XXYZ= 6.1506 YYXZ= -3.9343 ZZXY= -1.4480 N-N= 2.192085217216D+02 E-N=-9.766048086899D+02 KE= 2.312730733051D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|LKB10|31-Oct-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.061 5138887,0.43418498,0.6751413781|H,-0.5078977159,0.4382949019,1.6118348 397|H,-2.0540277598,0.8118423408,0.9008909338|C,-1.1802598943,-1.00423 71818,0.2125339853|C,-0.554868822,-1.5698886442,-0.798676648|H,-1.8381 50062,-1.6078990223,0.8144433728|H,-0.6943867301,-2.6096303943,-1.0259 423425|H,0.1190103632,-1.0357620043,-1.4400428659|C,-1.6622609229,2.89 40547352,-1.8649487856|H,-2.2909360016,3.0496380024,-2.7210476583|H,-1 .38638087,3.7731498865,-1.311491158|C,-1.2523963844,1.6929981018,-1.51 52327394|C,-0.380824068,1.4064930053,-0.3150479234|H,-1.5542668594,0.8 373344511,-2.0911188028|H,-0.1682676769,2.3359271176,0.2017388834|H,0. 5713394827,0.9927986941,-0.6318155392||Version=EM64W-G09RevD.01|State= 1-A|HF=-231.6896158|RMSD=5.243e-009|RMSF=4.383e-006|Dipole=0.0039465,- 0.0290546,0.1720811|Quadrupole=-1.0337115,0.7029086,0.3308029,0.383226 1,-0.1349829,0.6884245|PG=C01 [X(C6H10)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:19:01 2013.