Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3956. 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\lkbanti4attempt.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 0.16459 -0.3848 -1.00315 H -0.45436 -1.27476 -1.08289 H 0.87231 -0.40573 -1.82522 C 0.9019 -0.40677 0.31246 C 0.97307 0.59406 1.16348 H 1.40144 -1.33193 0.54503 H 1.51768 0.51602 2.08502 H 0.48711 1.53393 0.97576 C -2.525 1.32757 -3.12774 H -2.68495 1.06758 -4.15671 H -3.25811 1.97344 -2.68036 C -1.48706 0.8826 -2.45273 C -0.74975 0.86063 -1.13712 H -1.03595 0.30701 -3.24314 H -1.46915 0.8471 -0.32241 H -0.1543 1.76131 -1.0307 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) 125.42 estimate D2E/DX2 ! ! A8 A(1,4,6) 115.3201 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.2599 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) 146.94 estimate D2E/DX2 ! ! A17 A(9,12,14) 97.7399 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.3201 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) -131.4938 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 48.5508 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 110.7574 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -69.1979 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -11.34 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 168.7047 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -59.32 estimate D2E/DX2 ! ! D8 D(2,1,13,15) 61.3601 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 178.3353 estimate D2E/DX2 ! ! D10 D(3,1,13,12) 57.6552 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 178.3353 estimate D2E/DX2 ! ! D12 D(3,1,13,16) -64.6895 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -59.32 estimate D2E/DX2 ! ! D15 D(4,1,13,16) 57.6552 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) 0.1145 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -179.7196 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.8392 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.12 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.3267 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.7141 estimate D2E/DX2 ! ! D24 D(9,12,13,1) 157.32 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 37.1662 estimate D2E/DX2 ! ! D26 D(9,12,13,16) -80.5826 estimate D2E/DX2 ! ! D27 D(14,12,13,1) -22.6353 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -142.7892 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 99.4621 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 0.164587 -0.384798 -1.003146 2 1 0 -0.454355 -1.274758 -1.082886 3 1 0 0.872311 -0.405727 -1.825215 4 6 0 0.901901 -0.406771 0.312462 5 6 0 0.973073 0.594063 1.163478 6 1 0 1.401443 -1.331935 0.545030 7 1 0 1.517684 0.516019 2.085023 8 1 0 0.487108 1.533930 0.975762 9 6 0 -2.525000 1.327569 -3.127744 10 1 0 -2.684952 1.067583 -4.156705 11 1 0 -3.258107 1.973439 -2.680356 12 6 0 -1.487062 0.882602 -2.452726 13 6 0 -0.749749 0.860629 -1.137118 14 1 0 -1.035949 0.307014 -3.243140 15 1 0 -1.469154 0.847096 -0.322410 16 1 0 -0.154296 1.761307 -1.030702 --------------------------------------------------------------------- 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 2.511190 3.252106 3.153097 1.315660 0.000000 6 H 2.196299 2.469285 2.599212 1.076828 2.067715 7 H 3.489861 4.139018 4.068917 2.091101 1.073284 8 H 2.775178 3.607369 3.428721 2.092448 1.074592 9 C 3.831449 3.903988 4.030214 5.156220 5.584723 10 H 4.491572 4.462116 4.501178 5.917151 6.473771 11 H 4.482092 4.578615 4.842732 5.650488 5.880529 12 C 2.536835 2.756292 2.760472 3.875034 4.383201 13 C 1.550822 2.156404 2.169842 2.536835 2.886505 14 H 2.633906 2.739881 2.481928 4.111819 4.851478 15 H 2.156403 2.471923 3.051303 2.756292 2.869906 16 H 2.169842 3.051303 2.526106 2.760472 2.729074 6 7 8 9 10 6 H 0.000000 7 H 2.408324 0.000000 8 H 3.038868 1.824469 0.000000 9 C 5.998265 6.646416 5.094522 0.000000 10 H 6.675524 7.544901 6.051584 1.073284 0.000000 11 H 6.560488 6.902252 5.252333 1.074592 1.824469 12 C 4.715312 5.454727 4.009502 1.315660 2.091101 13 C 3.502083 3.955022 2.539176 2.707793 3.592457 14 H 4.793460 5.912194 4.650179 1.808901 2.032800 15 H 3.706879 3.850525 2.446212 3.035715 4.028473 16 H 3.804129 3.748867 2.118726 3.194676 4.081344 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 3.148299 1.508290 0.000000 14 H 2.834022 1.076828 2.196299 0.000000 15 H 3.166845 2.130687 1.086958 3.001669 0.000000 16 H 3.521363 2.137882 1.084947 2.790549 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 -0.625458 0.867892 0.006247 2 1 0 -0.374881 1.483704 0.866167 3 1 0 -0.472422 1.471564 -0.882161 4 6 0 -2.070369 0.445499 0.099825 5 6 0 -2.517689 -0.781823 -0.056846 6 1 0 -2.768695 1.237032 0.312838 7 1 0 -3.561855 -1.017982 0.019862 8 1 0 -1.857787 -1.603712 -0.266072 9 6 0 3.039192 -0.246589 0.097199 10 1 0 3.841946 0.425683 -0.138542 11 1 0 3.320418 -1.196590 0.513321 12 6 0 1.780821 0.073701 -0.114643 13 6 0 0.335910 -0.348691 -0.021065 14 1 0 1.947933 1.056147 -0.522603 15 1 0 0.187931 -0.923180 0.889727 16 1 0 0.082972 -0.992601 -0.856835 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8177110 1.4824809 1.3590850 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 214.2561087110 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= 5.91D-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=4722523. 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) = -231.660656915 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17786 -11.17644 -11.17429 -11.17114 -11.15924 Alpha occ. eigenvalues -- -11.15878 -1.10284 -1.05422 -0.98297 -0.88614 Alpha occ. eigenvalues -- -0.75565 -0.74468 -0.65731 -0.63414 -0.62111 Alpha occ. eigenvalues -- -0.60038 -0.55734 -0.51763 -0.50934 -0.47829 Alpha occ. eigenvalues -- -0.44346 -0.36847 -0.36123 Alpha virt. eigenvalues -- 0.18477 0.19564 0.27040 0.29034 0.29646 Alpha virt. eigenvalues -- 0.32227 0.32913 0.35401 0.36465 0.37894 Alpha virt. eigenvalues -- 0.38477 0.41020 0.43808 0.50133 0.51489 Alpha virt. eigenvalues -- 0.60460 0.62344 0.86564 0.91356 0.93309 Alpha virt. eigenvalues -- 0.95058 0.99175 1.02950 1.04583 1.05816 Alpha virt. eigenvalues -- 1.09381 1.10874 1.12204 1.12375 1.14497 Alpha virt. eigenvalues -- 1.20578 1.22523 1.29620 1.33177 1.33586 Alpha virt. eigenvalues -- 1.36082 1.36135 1.39200 1.41612 1.43095 Alpha virt. eigenvalues -- 1.45707 1.52066 1.57957 1.63086 1.67043 Alpha virt. eigenvalues -- 1.72298 1.79060 2.01762 2.02927 2.22471 Alpha virt. eigenvalues -- 2.68287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.422516 0.384355 0.383404 0.274290 -0.075521 -0.039590 2 H 0.384355 0.502397 -0.026489 -0.046824 0.001770 -0.001391 3 H 0.383404 -0.026489 0.498964 -0.045648 0.000262 -0.000122 4 C 0.274290 -0.046824 -0.045648 5.253436 0.541833 0.403900 5 C -0.075521 0.001770 0.000262 0.541833 5.218108 -0.042613 6 H -0.039590 -0.001391 -0.000122 0.403900 -0.042613 0.454038 7 H 0.002529 -0.000045 -0.000053 -0.049419 0.397121 -0.002480 8 H -0.002799 0.000051 0.000084 -0.053865 0.400338 0.002169 9 C 0.000642 0.000018 0.000030 -0.000016 0.000001 0.000000 10 H -0.000047 -0.000003 -0.000002 0.000000 0.000000 0.000000 11 H -0.000043 0.000003 0.000002 0.000001 0.000000 0.000000 12 C -0.075192 -0.000472 0.000165 0.004232 0.000122 -0.000035 13 C 0.265193 -0.043433 -0.043677 -0.073543 -0.010078 0.002431 14 H -0.005305 0.000522 0.002481 0.000207 -0.000007 -0.000002 15 H -0.045586 -0.002243 0.003075 0.001047 0.000876 -0.000011 16 H -0.044719 0.003092 -0.001962 -0.000129 -0.000424 -0.000009 7 8 9 10 11 12 1 C 0.002529 -0.002799 0.000642 -0.000047 -0.000043 -0.075192 2 H -0.000045 0.000051 0.000018 -0.000003 0.000003 -0.000472 3 H -0.000053 0.000084 0.000030 -0.000002 0.000002 0.000165 4 C -0.049419 -0.053865 -0.000016 0.000000 0.000001 0.004232 5 C 0.397121 0.400338 0.000001 0.000000 0.000000 0.000122 6 H -0.002480 0.002169 0.000000 0.000000 0.000000 -0.000035 7 H 0.459369 -0.021415 0.000000 0.000000 0.000000 -0.000001 8 H -0.021415 0.464559 0.000002 0.000000 0.000000 0.000101 9 C 0.000000 0.000002 5.203174 0.417710 0.386979 0.546204 10 H 0.000000 0.000000 0.417710 0.464317 -0.025723 -0.059878 11 H 0.000000 0.000000 0.386979 -0.025723 0.503265 -0.059550 12 C -0.000001 0.000101 0.546204 -0.059878 -0.059550 5.285718 13 C 0.000108 0.000702 -0.022408 0.001519 -0.001170 0.238214 14 H 0.000000 0.000000 -0.102606 -0.011055 0.006571 0.404015 15 H -0.000021 -0.000060 -0.001312 -0.000034 0.000764 -0.048280 16 H -0.000003 0.001165 -0.001581 -0.000034 0.000100 -0.047665 13 14 15 16 1 C 0.265193 -0.005305 -0.045586 -0.044719 2 H -0.043433 0.000522 -0.002243 0.003092 3 H -0.043677 0.002481 0.003075 -0.001962 4 C -0.073543 0.000207 0.001047 -0.000129 5 C -0.010078 -0.000007 0.000876 -0.000424 6 H 0.002431 -0.000002 -0.000011 -0.000009 7 H 0.000108 0.000000 -0.000021 -0.000003 8 H 0.000702 0.000000 -0.000060 0.001165 9 C -0.022408 -0.102606 -0.001312 -0.001581 10 H 0.001519 -0.011055 -0.000034 -0.000034 11 H -0.001170 0.006571 0.000764 0.000100 12 C 0.238214 0.404015 -0.048280 -0.047665 13 C 5.446007 -0.049962 0.384291 0.387773 14 H -0.049962 0.552033 0.002919 0.001284 15 H 0.384291 0.002919 0.492583 -0.023671 16 H 0.387773 0.001284 -0.023671 0.486628 Mulliken charges: 1 1 C -0.444128 2 H 0.228692 3 H 0.229486 4 C -0.209502 5 C -0.431791 6 H 0.223714 7 H 0.214307 8 H 0.208967 9 C -0.426836 10 H 0.213229 11 H 0.188802 12 C -0.187698 13 C -0.481966 14 H 0.198906 15 H 0.235663 16 H 0.240153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014050 4 C 0.014213 5 C -0.008516 9 C -0.024804 12 C 0.011208 13 C -0.006150 Electronic spatial extent (au): = 885.5801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3716 Y= 0.3207 Z= -0.0428 Tot= 0.4928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2438 YY= -37.1642 ZZ= -41.7983 XY= 0.4380 XZ= -0.4325 YZ= -0.2856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8250 YY= 1.9046 ZZ= -2.7296 XY= 0.4380 XZ= -0.4325 YZ= -0.2856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4985 YYY= -0.1981 ZZZ= -0.0198 XYY= -2.2215 XXY= 3.0303 XXZ= 1.4127 XZZ= 0.1744 YZZ= 0.8018 YYZ= -0.0906 XYZ= -3.6976 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -944.9830 YYYY= -151.7904 ZZZZ= -60.5250 XXXY= 14.8536 XXXZ= -7.7667 YYYX= -0.5199 YYYZ= 0.1002 ZZZX= -0.0997 ZZZY= -0.4996 XXYY= -184.5966 XXZZ= -202.3933 YYZZ= -34.2059 XXYZ= -4.8392 YYXZ= 0.8775 ZZXY= -1.3227 N-N= 2.142561087110D+02 E-N=-9.665408493501D+02 KE= 2.312931872154D+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 -0.009676669 0.006360842 -0.000866340 2 1 0.001454313 0.000164249 -0.000472797 3 1 0.000794019 -0.000297032 -0.000390648 4 6 0.003068742 -0.002611062 0.001564634 5 6 -0.000447569 0.002083484 0.001580694 6 1 0.000329128 0.000518071 -0.000608071 7 1 0.000113352 -0.000391015 -0.000410455 8 1 0.002203267 -0.001400902 0.003249433 9 6 -0.028784838 0.033359069 0.041701297 10 1 0.001941954 -0.000206092 0.002241944 11 1 -0.005730945 0.002169740 -0.002852737 12 6 0.021065880 -0.034436896 -0.061399706 13 6 -0.020865273 0.008022794 0.003735495 14 1 0.032775431 -0.015002135 0.015186392 15 1 0.002445689 0.001843424 0.000912669 16 1 -0.000686482 -0.000176539 -0.003171803 ------------------------------------------------------------------- Cartesian Forces: Max 0.061399706 RMS 0.015398292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.071246886 RMS 0.012585235 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 0.01566 0.01719 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=-4.36484922D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.07362550 RMS(Int)= 0.00366164 Iteration 2 RMS(Cart)= 0.00735296 RMS(Int)= 0.00006080 Iteration 3 RMS(Cart)= 0.00003133 RMS(Int)= 0.00005689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 -0.00093 0.00000 -0.00166 -0.00166 2.05239 R2 2.05025 0.00082 0.00000 0.00146 0.00146 2.05171 R3 2.85025 0.00729 0.00000 0.01437 0.01437 2.86463 R4 2.93063 -0.00451 0.00000 -0.01000 -0.01000 2.92063 R5 2.48624 0.00318 0.00000 0.00334 0.00334 2.48958 R6 2.03491 -0.00042 0.00000 -0.00074 -0.00074 2.03417 R7 2.02821 -0.00027 0.00000 -0.00046 -0.00046 2.02775 R8 2.03068 -0.00279 0.00000 -0.00481 -0.00481 2.02587 R9 2.02821 -0.00239 0.00000 -0.00410 -0.00410 2.02411 R10 2.03068 0.00403 0.00000 0.00695 0.00695 2.03763 R11 2.48624 0.01656 0.00000 0.01739 0.01739 2.50363 R12 2.85025 -0.00613 0.00000 -0.01209 -0.01209 2.83816 R13 2.03491 0.01060 0.00000 0.01841 0.01841 2.05332 R14 2.05405 -0.00096 0.00000 -0.00171 -0.00171 2.05234 R15 2.05025 -0.00083 0.00000 -0.00148 -0.00148 2.04877 A1 1.87556 0.00165 0.00000 -0.00471 -0.00490 1.87066 A2 1.90755 -0.00514 0.00000 -0.01248 -0.01268 1.89486 A3 1.89175 -0.00314 0.00000 -0.00436 -0.00442 1.88732 A4 1.91958 -0.00490 0.00000 -0.01291 -0.01292 1.90665 A5 1.91201 -0.00482 0.00000 -0.01258 -0.01255 1.89946 A6 1.95548 0.01582 0.00000 0.04516 0.04514 2.00062 A7 2.18899 0.01094 0.00000 0.02936 0.02936 2.21835 A8 2.01272 -0.00569 0.00000 -0.01545 -0.01545 1.99727 A9 2.08148 -0.00525 0.00000 -0.01391 -0.01391 2.06756 A10 2.12648 -0.00276 0.00000 -0.00958 -0.00958 2.11690 A11 2.12690 0.00452 0.00000 0.01571 0.01571 2.14260 A12 2.02981 -0.00176 0.00000 -0.00613 -0.00613 2.02368 A13 2.02981 -0.00247 0.00000 -0.00859 -0.00859 2.02121 A14 2.12648 -0.00604 0.00000 -0.02097 -0.02097 2.10551 A15 2.12690 0.00851 0.00000 0.02957 0.02957 2.15646 A16 2.56459 -0.06591 0.00000 -0.17689 -0.17689 2.38770 A17 1.70588 0.07125 0.00000 0.22150 0.22150 1.92739 A18 2.01272 -0.00534 0.00000 -0.04461 -0.04462 1.96810 A19 1.95548 -0.00675 0.00000 -0.01898 -0.01900 1.93647 A20 1.89175 0.00146 0.00000 0.00647 0.00653 1.89827 A21 1.91201 0.00311 0.00000 0.00674 0.00657 1.91857 A22 1.90755 0.00397 0.00000 0.01649 0.01656 1.92410 A23 1.91958 -0.00043 0.00000 -0.00942 -0.00946 1.91012 A24 1.87556 -0.00110 0.00000 -0.00026 -0.00027 1.87529 D1 -2.29500 -0.00191 0.00000 -0.00728 -0.00719 -2.30219 D2 0.84737 -0.00175 0.00000 -0.00543 -0.00534 0.84203 D3 1.93308 0.00203 0.00000 0.01344 0.01337 1.94645 D4 -1.20773 0.00219 0.00000 0.01529 0.01522 -1.19251 D5 -0.19792 0.00083 0.00000 0.00777 0.00776 -0.19016 D6 2.94445 0.00099 0.00000 0.00962 0.00961 2.95406 D7 -1.03533 0.00007 0.00000 0.00211 0.00214 -1.03319 D8 1.07094 0.00176 0.00000 0.01511 0.01512 1.08606 D9 3.11254 0.00300 0.00000 0.02220 0.02225 3.13479 D10 1.00627 -0.00241 0.00000 -0.01297 -0.01296 0.99332 D11 3.11254 -0.00072 0.00000 0.00002 0.00003 3.11257 D12 -1.12904 0.00052 0.00000 0.00712 0.00716 -1.12189 D13 3.14159 -0.00133 0.00000 -0.00771 -0.00777 3.13382 D14 -1.03533 0.00035 0.00000 0.00529 0.00521 -1.03011 D15 1.00627 0.00159 0.00000 0.01238 0.01234 1.01862 D16 -3.13879 0.00022 0.00000 0.00220 0.00220 -3.13658 D17 0.00570 0.00021 0.00000 0.00216 0.00216 0.00786 D18 0.00200 0.00005 0.00000 0.00029 0.00029 0.00228 D19 -3.13670 0.00005 0.00000 0.00025 0.00025 -3.13645 D20 -3.13879 -0.00029 0.00000 -0.00300 -0.00306 3.14134 D21 0.00209 -0.00009 0.00000 -0.00053 -0.00048 0.00162 D22 0.00570 -0.00052 0.00000 -0.00513 -0.00519 0.00052 D23 -3.13660 -0.00032 0.00000 -0.00266 -0.00261 -3.13921 D24 2.74575 -0.00012 0.00000 -0.00110 -0.00123 2.74452 D25 0.64867 -0.00028 0.00000 -0.00814 -0.00817 0.64051 D26 -1.40643 -0.00106 0.00000 -0.01211 -0.01206 -1.41849 D27 -0.39506 -0.00035 0.00000 -0.00385 -0.00391 -0.39897 D28 -2.49214 -0.00052 0.00000 -0.01089 -0.01084 -2.50299 D29 1.73594 -0.00129 0.00000 -0.01486 -0.01474 1.72120 Item Value Threshold Converged? Maximum Force 0.071247 0.000450 NO RMS Force 0.012585 0.000300 NO Maximum Displacement 0.244513 0.001800 NO RMS Displacement 0.076443 0.001200 NO Predicted change in Energy=-2.197510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153133 -0.357727 -1.003289 2 1 0 -0.455208 -1.254091 -1.080870 3 1 0 0.875499 -0.389297 -1.813212 4 6 0 0.887519 -0.386033 0.322539 5 6 0 0.976427 0.590124 1.202783 6 1 0 1.381546 -1.317796 0.538118 7 1 0 1.528018 0.469225 2.115224 8 1 0 0.508142 1.543946 1.060604 9 6 0 -2.535037 1.328516 -3.094434 10 1 0 -2.782081 1.116221 -4.114817 11 1 0 -3.223164 1.971015 -2.568757 12 6 0 -1.443686 0.817741 -2.543686 13 6 0 -0.767588 0.867366 -1.203498 14 1 0 -0.906558 0.205780 -3.263154 15 1 0 -1.508204 0.881257 -0.409269 16 1 0 -0.189276 1.781012 -1.124675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086079 0.000000 3 H 1.085719 1.747848 0.000000 4 C 1.515897 2.127439 2.135787 0.000000 5 C 2.538304 3.265850 3.172646 1.317428 0.000000 6 H 2.192411 2.449254 2.578167 1.076438 2.060597 7 H 3.507033 4.137393 4.073752 2.086966 1.073041 8 H 2.828788 3.652802 3.482987 2.100830 1.072046 9 C 3.800338 3.879432 4.027924 5.131206 5.598364 10 H 4.524336 4.498617 4.576228 5.950870 6.532995 11 H 4.390115 4.502965 4.789672 5.550944 5.811019 12 C 2.510853 2.722023 2.714618 3.885722 4.465959 13 C 1.545530 2.147836 2.156545 2.576660 2.984735 14 H 2.558805 2.664077 2.373221 4.052919 4.861888 15 H 2.155918 2.473775 3.044241 2.807322 2.976048 16 H 2.169373 3.047046 2.513577 2.819574 2.862541 6 7 8 9 10 6 H 0.000000 7 H 2.387920 0.000000 8 H 3.037333 1.818625 0.000000 9 C 5.961378 6.662382 5.154774 0.000000 10 H 6.701495 7.603221 6.147641 1.071112 0.000000 11 H 6.455409 6.838770 5.222767 1.078267 1.820859 12 C 4.694675 5.536960 4.162680 1.324863 2.085388 13 C 3.525186 4.054904 2.685406 2.629102 3.549068 14 H 4.691096 5.909613 4.742041 1.985181 2.252069 15 H 3.752870 3.970073 2.581731 2.909388 3.925437 16 H 3.851620 3.894462 2.306087 3.096336 4.013169 11 12 13 14 15 11 H 0.000000 12 C 2.120663 0.000000 13 C 3.018580 1.501890 0.000000 14 H 2.994145 1.086572 2.167762 0.000000 15 H 2.965138 2.136336 1.086051 2.993812 0.000000 16 H 3.365404 2.124858 1.084161 2.751171 1.749553 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 -0.610624 0.842666 0.019501 2 1 0 -0.365716 1.445858 0.888838 3 1 0 -0.471329 1.469955 -0.855651 4 6 0 -2.066543 0.430822 0.112380 5 6 0 -2.562885 -0.777794 -0.056465 6 1 0 -2.743471 1.236215 0.340043 7 1 0 -3.616294 -0.964312 0.026955 8 1 0 -1.951952 -1.629754 -0.280534 9 6 0 3.012269 -0.300524 0.121141 10 1 0 3.880471 0.300717 -0.057788 11 1 0 3.196945 -1.283729 0.523463 12 6 0 1.801401 0.165370 -0.147194 13 6 0 0.388724 -0.334466 -0.046291 14 1 0 1.862896 1.174484 -0.545371 15 1 0 0.268741 -0.944752 0.844024 16 1 0 0.165650 -0.961124 -0.902412 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7377750 1.4746050 1.3534630 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 213.7523890323 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= 7.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010095 0.000055 0.001895 Ang= -1.18 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=4722591. 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) = -231.681556997 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 -0.003897116 0.003947259 0.002936109 2 1 0.000899283 -0.000706723 -0.000593008 3 1 0.001316684 -0.001016530 -0.000017459 4 6 0.000695832 -0.000151598 0.000092541 5 6 -0.001284596 -0.000486287 -0.001553182 6 1 0.000465008 -0.000230019 -0.000841186 7 1 0.000217848 -0.000296722 0.000011402 8 1 -0.000166906 0.000442329 0.000158093 9 6 0.000664750 0.008580883 0.026503442 10 1 0.000889808 -0.000389531 -0.000896959 11 1 0.001226411 -0.001434349 0.000107348 12 6 0.002779655 -0.016966659 -0.040883716 13 6 -0.011250167 0.006094081 0.008781408 14 1 0.004875810 0.000580517 0.006430476 15 1 0.000937834 0.001698343 0.000325034 16 1 0.001629862 0.000335007 -0.000560343 ------------------------------------------------------------------- Cartesian Forces: Max 0.040883716 RMS 0.008052073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.035638801 RMS 0.005674419 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= -2.09D-02 DEPred=-2.20D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1207D-01 Trust test= 9.51D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00655 0.00656 0.01656 0.01719 Eigenvalues --- 0.03203 0.03204 0.03204 0.03205 0.03865 Eigenvalues --- 0.04240 0.05380 0.05427 0.09072 0.09612 Eigenvalues --- 0.12649 0.13029 0.15453 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16579 0.18766 0.21942 Eigenvalues --- 0.22004 0.24732 0.27574 0.31521 0.32458 Eigenvalues --- 0.35166 0.35170 0.35402 0.35420 0.36380 Eigenvalues --- 0.36580 0.36655 0.36799 0.36818 0.37761 Eigenvalues --- 0.63025 0.67090 RFO step: Lambda=-7.80346129D-03 EMin= 2.30115942D-03 Quartic linear search produced a step of 0.67170. Iteration 1 RMS(Cart)= 0.12073112 RMS(Int)= 0.00883166 Iteration 2 RMS(Cart)= 0.02275536 RMS(Int)= 0.00022593 Iteration 3 RMS(Cart)= 0.00030591 RMS(Int)= 0.00012394 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05239 0.00012 -0.00112 0.00183 0.00071 2.05310 R2 2.05171 0.00092 0.00098 0.00311 0.00409 2.05580 R3 2.86463 -0.00189 0.00966 -0.02073 -0.01107 2.85356 R4 2.92063 -0.00221 -0.00672 -0.00522 -0.01193 2.90870 R5 2.48958 -0.00126 0.00224 -0.00575 -0.00351 2.48607 R6 2.03417 0.00024 -0.00049 0.00165 0.00116 2.03533 R7 2.02775 0.00016 -0.00031 0.00103 0.00073 2.02848 R8 2.02587 0.00045 -0.00323 0.00563 0.00240 2.02827 R9 2.02411 0.00073 -0.00276 0.00633 0.00357 2.02768 R10 2.03763 -0.00159 0.00467 -0.01231 -0.00764 2.02999 R11 2.50363 -0.01038 0.01168 -0.03989 -0.02821 2.47541 R12 2.83816 0.00342 -0.00812 0.02686 0.01874 2.85690 R13 2.05332 -0.00217 0.01237 -0.02371 -0.01134 2.04198 R14 2.05234 -0.00038 -0.00115 -0.00045 -0.00160 2.05073 R15 2.04877 0.00111 -0.00100 0.00623 0.00524 2.05400 A1 1.87066 -0.00046 -0.00329 -0.00566 -0.00919 1.86147 A2 1.89486 -0.00051 -0.00852 0.00886 0.00006 1.89492 A3 1.88732 0.00080 -0.00297 0.02175 0.01867 1.90600 A4 1.90665 -0.00107 -0.00868 -0.00889 -0.01759 1.88906 A5 1.89946 0.00034 -0.00843 0.01312 0.00469 1.90415 A6 2.00062 0.00083 0.03032 -0.02779 0.00247 2.00308 A7 2.21835 -0.00098 0.01972 -0.03034 -0.01062 2.20773 A8 1.99727 -0.00019 -0.01037 0.00907 -0.00130 1.99597 A9 2.06756 0.00117 -0.00935 0.02126 0.01191 2.07948 A10 2.11690 -0.00059 -0.00643 0.00202 -0.00441 2.11248 A11 2.14260 0.00051 0.01055 -0.00776 0.00279 2.14539 A12 2.02368 0.00007 -0.00411 0.00574 0.00162 2.02530 A13 2.02121 0.00129 -0.00577 0.01976 0.01399 2.03520 A14 2.10551 -0.00078 -0.01409 0.00934 -0.00474 2.10077 A15 2.15646 -0.00050 0.01986 -0.02911 -0.00925 2.14722 A16 2.38770 -0.03564 -0.11882 -0.12052 -0.23937 2.14832 A17 1.92739 0.02574 0.14878 0.03008 0.17882 2.10621 A18 1.96810 0.00990 -0.02997 0.09042 0.06042 2.02851 A19 1.93647 0.00006 -0.01277 0.01687 0.00402 1.94049 A20 1.89827 0.00025 0.00439 0.00249 0.00682 1.90509 A21 1.91857 -0.00054 0.00441 -0.01755 -0.01326 1.90531 A22 1.92410 0.00048 0.01112 0.00009 0.01118 1.93528 A23 1.91012 -0.00009 -0.00635 0.00305 -0.00333 1.90679 A24 1.87529 -0.00018 -0.00018 -0.00583 -0.00599 1.86930 D1 -2.30219 -0.00051 -0.00483 0.02708 0.02236 -2.27984 D2 0.84203 -0.00044 -0.00359 0.02938 0.02589 0.86792 D3 1.94645 0.00091 0.00898 0.03379 0.04270 1.98915 D4 -1.19251 0.00098 0.01022 0.03609 0.04623 -1.14628 D5 -0.19016 0.00069 0.00521 0.04304 0.04823 -0.14193 D6 2.95406 0.00077 0.00645 0.04534 0.05176 3.00582 D7 -1.03319 -0.00009 0.00143 0.01404 0.01550 -1.01769 D8 1.08606 0.00071 0.01016 0.02645 0.03666 1.12271 D9 3.13479 0.00034 0.01495 0.01085 0.02585 -3.12255 D10 0.99332 -0.00002 -0.00870 0.02607 0.01738 1.01070 D11 3.11257 0.00078 0.00002 0.03848 0.03853 -3.13208 D12 -1.12189 0.00041 0.00481 0.02288 0.02773 -1.09416 D13 3.13382 -0.00057 -0.00522 0.00507 -0.00024 3.13358 D14 -1.03011 0.00023 0.00350 0.01748 0.02091 -1.00920 D15 1.01862 -0.00014 0.00829 0.00188 0.01010 1.02872 D16 -3.13658 0.00010 0.00148 0.00249 0.00397 -3.13261 D17 0.00786 0.00009 0.00145 0.00198 0.00344 0.01130 D18 0.00228 0.00003 0.00019 0.00009 0.00027 0.00256 D19 -3.13645 0.00001 0.00017 -0.00042 -0.00026 -3.13671 D20 3.14134 -0.00050 -0.00205 -0.02030 -0.02269 3.11865 D21 0.00162 -0.00023 -0.00032 -0.00589 -0.00588 -0.00426 D22 0.00052 -0.00059 -0.00348 -0.02177 -0.02560 -0.02508 D23 -3.13921 -0.00032 -0.00175 -0.00737 -0.00878 3.13520 D24 2.74452 -0.00018 -0.00083 -0.05749 -0.05858 2.68594 D25 0.64051 -0.00086 -0.00549 -0.07171 -0.07746 0.56305 D26 -1.41849 -0.00087 -0.00810 -0.06649 -0.07476 -1.49326 D27 -0.39897 -0.00044 -0.00263 -0.07218 -0.07460 -0.47357 D28 -2.50299 -0.00112 -0.00728 -0.08640 -0.09347 -2.59646 D29 1.72120 -0.00114 -0.00990 -0.08118 -0.09078 1.63042 Item Value Threshold Converged? Maximum Force 0.035639 0.000450 NO RMS Force 0.005674 0.000300 NO Maximum Displacement 0.593463 0.001800 NO RMS Displacement 0.138675 0.001200 NO Predicted change in Energy=-7.063113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162559 -0.383597 -1.015963 2 1 0 -0.434972 -1.287975 -1.089744 3 1 0 0.925599 -0.450165 -1.788509 4 6 0 0.850798 -0.370236 0.328048 5 6 0 0.874602 0.627659 1.184998 6 1 0 1.367044 -1.283505 0.571906 7 1 0 1.400605 0.544374 2.116999 8 1 0 0.377985 1.562200 1.006082 9 6 0 -2.501565 1.333408 -2.963615 10 1 0 -2.904894 1.257105 -3.954995 11 1 0 -3.072067 1.904315 -2.254710 12 6 0 -1.369605 0.747059 -2.662311 13 6 0 -0.731320 0.838029 -1.294879 14 1 0 -0.829542 0.176705 -3.404377 15 1 0 -1.486909 0.910849 -0.519350 16 1 0 -0.128837 1.741035 -1.239974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086455 0.000000 3 H 1.087883 1.743947 0.000000 4 C 1.510039 2.122636 2.119387 0.000000 5 C 2.524654 3.249475 3.163235 1.315570 0.000000 6 H 2.186766 2.451196 2.541828 1.077050 2.066623 7 H 3.494187 4.124324 4.058046 2.083062 1.073425 8 H 2.814463 3.629998 3.487009 2.101806 1.073315 9 C 3.720083 3.828035 4.038250 4.997578 5.395144 10 H 4.554018 4.559344 4.720287 5.924349 6.410953 11 H 4.151125 4.301410 4.662859 5.218533 5.388658 12 C 2.517214 2.736397 2.732185 3.888545 4.455615 13 C 1.539216 2.156339 2.156038 2.568442 2.961930 14 H 2.646266 2.767399 2.466681 4.129610 4.916282 15 H 2.154753 2.503347 3.046854 2.797165 2.926043 16 H 2.156190 3.048145 2.492806 2.806393 2.850787 6 7 8 9 10 6 H 0.000000 7 H 2.393654 0.000000 8 H 3.043810 1.820950 0.000000 9 C 5.857839 6.454623 4.909445 0.000000 10 H 6.722870 7.477595 5.956732 1.073000 0.000000 11 H 6.152857 6.400474 4.759481 1.074222 1.826964 12 C 4.698148 5.527834 4.144349 1.309933 2.070819 13 C 3.519790 4.033888 2.655071 2.482710 3.460674 14 H 4.771586 5.966098 4.778061 2.080359 2.403649 15 H 3.761791 3.927133 2.495802 2.680022 3.732859 16 H 3.829936 3.878203 2.309463 2.960902 3.913057 11 12 13 14 15 11 H 0.000000 12 C 2.098513 0.000000 13 C 2.745420 1.511804 0.000000 14 H 3.055370 1.080570 2.212912 0.000000 15 H 2.551700 2.152410 1.085201 3.048685 0.000000 16 H 3.117523 2.133198 1.086932 2.760933 1.747246 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 -0.612596 0.863924 0.051360 2 1 0 -0.382402 1.438723 0.944110 3 1 0 -0.522105 1.546507 -0.790888 4 6 0 -2.048022 0.402362 0.133401 5 6 0 -2.488731 -0.821608 -0.062555 6 1 0 -2.752175 1.181372 0.372878 7 1 0 -3.534694 -1.051543 0.010473 8 1 0 -1.840945 -1.643888 -0.299692 9 6 0 2.884884 -0.398330 0.166976 10 1 0 3.864194 0.028974 0.068523 11 1 0 2.832371 -1.394088 0.566552 12 6 0 1.825408 0.285129 -0.188439 13 6 0 0.420450 -0.266596 -0.103323 14 1 0 1.921912 1.287268 -0.580914 15 1 0 0.324441 -0.953326 0.731451 16 1 0 0.201050 -0.829292 -1.007014 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7861215 1.5437454 1.4041469 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 215.2506784905 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= 7.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.019620 0.002010 0.000094 Ang= -2.26 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=4722563. 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) = -231.688107116 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0016 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 0.000407976 0.000241907 0.001749487 2 1 -0.000616400 0.000133428 -0.000444472 3 1 -0.000181653 -0.000360845 -0.000541978 4 6 0.000582997 -0.001265994 0.000109915 5 6 0.000134799 0.000447095 0.001887291 6 1 0.000509862 0.000690311 0.000315509 7 1 -0.000068870 0.000321913 0.000137175 8 1 0.000425359 -0.000639541 0.000201173 9 6 -0.006694464 -0.000705416 -0.009809385 10 1 -0.002543089 0.001523631 -0.000172896 11 1 0.000867632 -0.000464213 0.000628246 12 6 0.004186372 0.000000253 0.006378007 13 6 0.005185874 -0.002270297 0.001578239 14 1 -0.002046849 0.003053869 0.001356907 15 1 -0.000934422 0.000279766 -0.002295863 16 1 0.000784878 -0.000985867 -0.001077355 ------------------------------------------------------------------- Cartesian Forces: Max 0.009809385 RMS 0.002417197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009542782 RMS 0.002130638 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= -6.55D-03 DEPred=-7.06D-03 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 8.4853D-01 1.1647D+00 Trust test= 9.27D-01 RLast= 3.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00637 0.00656 0.01728 0.01729 Eigenvalues --- 0.03202 0.03204 0.03204 0.03205 0.03830 Eigenvalues --- 0.04209 0.05311 0.05443 0.09104 0.09718 Eigenvalues --- 0.12599 0.13059 0.14735 0.16000 0.16000 Eigenvalues --- 0.16000 0.16047 0.18449 0.18751 0.21994 Eigenvalues --- 0.22954 0.24445 0.27619 0.31803 0.32462 Eigenvalues --- 0.35170 0.35175 0.35402 0.35427 0.36382 Eigenvalues --- 0.36623 0.36668 0.36800 0.36818 0.37958 Eigenvalues --- 0.63024 0.68604 RFO step: Lambda=-1.41044907D-03 EMin= 2.29865802D-03 Quartic linear search produced a step of -0.13203. Iteration 1 RMS(Cart)= 0.06235235 RMS(Int)= 0.00117000 Iteration 2 RMS(Cart)= 0.00255782 RMS(Int)= 0.00002702 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00002697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05310 0.00026 -0.00009 0.00071 0.00062 2.05372 R2 2.05580 0.00028 -0.00054 0.00125 0.00071 2.05651 R3 2.85356 0.00308 0.00146 0.00700 0.00846 2.86202 R4 2.90870 0.00165 0.00158 0.00337 0.00495 2.91365 R5 2.48607 0.00156 0.00046 0.00168 0.00214 2.48821 R6 2.03533 -0.00027 -0.00015 -0.00048 -0.00064 2.03469 R7 2.02848 0.00006 -0.00010 0.00024 0.00014 2.02862 R8 2.02827 -0.00079 -0.00032 -0.00156 -0.00188 2.02639 R9 2.02768 0.00101 -0.00047 0.00280 0.00233 2.03000 R10 2.02999 -0.00029 0.00101 -0.00167 -0.00066 2.02933 R11 2.47541 0.00954 0.00373 0.00935 0.01307 2.48849 R12 2.85690 0.00389 -0.00247 0.01304 0.01057 2.86746 R13 2.04198 -0.00357 0.00150 -0.00979 -0.00829 2.03369 R14 2.05073 -0.00097 0.00021 -0.00261 -0.00239 2.04834 R15 2.05400 -0.00044 -0.00069 -0.00036 -0.00105 2.05295 A1 1.86147 0.00025 0.00121 -0.00620 -0.00501 1.85646 A2 1.89492 -0.00057 -0.00001 -0.00030 -0.00027 1.89464 A3 1.90600 -0.00115 -0.00247 -0.00365 -0.00613 1.89987 A4 1.88906 -0.00044 0.00232 -0.00082 0.00150 1.89056 A5 1.90415 -0.00099 -0.00062 -0.00369 -0.00435 1.89980 A6 2.00308 0.00276 -0.00033 0.01332 0.01299 2.01607 A7 2.20773 0.00183 0.00140 0.00599 0.00739 2.21512 A8 1.99597 -0.00021 0.00017 -0.00020 -0.00003 1.99594 A9 2.07948 -0.00162 -0.00157 -0.00579 -0.00736 2.07212 A10 2.11248 0.00041 0.00058 0.00140 0.00198 2.11446 A11 2.14539 -0.00011 -0.00037 0.00009 -0.00028 2.14511 A12 2.02530 -0.00030 -0.00021 -0.00148 -0.00170 2.02361 A13 2.03520 -0.00113 -0.00185 -0.00414 -0.00599 2.02921 A14 2.10077 0.00454 0.00063 0.02319 0.02381 2.12458 A15 2.14722 -0.00341 0.00122 -0.01905 -0.01783 2.12939 A16 2.14832 0.00725 0.03160 -0.00777 0.02384 2.17216 A17 2.10621 -0.00479 -0.02361 0.00836 -0.01525 2.09096 A18 2.02851 -0.00245 -0.00798 -0.00056 -0.00853 2.01998 A19 1.94049 0.00427 -0.00053 0.01631 0.01580 1.95629 A20 1.90509 -0.00024 -0.00090 0.00242 0.00161 1.90670 A21 1.90531 -0.00130 0.00175 -0.00281 -0.00108 1.90424 A22 1.93528 -0.00298 -0.00148 -0.01920 -0.02067 1.91461 A23 1.90679 -0.00105 0.00044 -0.00302 -0.00264 1.90415 A24 1.86930 0.00117 0.00079 0.00605 0.00678 1.87609 D1 -2.27984 0.00025 -0.00295 0.04737 0.04440 -2.23544 D2 0.86792 0.00025 -0.00342 0.04815 0.04472 0.91264 D3 1.98915 0.00049 -0.00564 0.05526 0.04964 2.03879 D4 -1.14628 0.00048 -0.00610 0.05605 0.04997 -1.09631 D5 -0.14193 0.00023 -0.00637 0.05161 0.04524 -0.09669 D6 3.00582 0.00023 -0.00683 0.05240 0.04556 3.05139 D7 -1.01769 0.00105 -0.00205 0.05137 0.04930 -0.96839 D8 1.12271 -0.00005 -0.00484 0.03961 0.03476 1.15747 D9 -3.12255 0.00050 -0.00341 0.04665 0.04320 -3.07935 D10 1.01070 0.00015 -0.00229 0.03985 0.03757 1.04827 D11 -3.13208 -0.00094 -0.00509 0.02810 0.02303 -3.10906 D12 -1.09416 -0.00040 -0.00366 0.03513 0.03147 -1.06269 D13 3.13358 0.00073 0.00003 0.04521 0.04525 -3.10436 D14 -1.00920 -0.00036 -0.00276 0.03345 0.03070 -0.97850 D15 1.02872 0.00018 -0.00133 0.04048 0.03915 1.06787 D16 -3.13261 -0.00001 -0.00052 0.00084 0.00031 -3.13230 D17 0.01130 -0.00004 -0.00045 -0.00002 -0.00047 0.01083 D18 0.00256 0.00000 -0.00004 0.00004 0.00000 0.00256 D19 -3.13671 -0.00003 0.00003 -0.00082 -0.00078 -3.13750 D20 3.11865 0.00004 0.00300 -0.00292 0.00012 3.11876 D21 -0.00426 -0.00011 0.00078 -0.00454 -0.00380 -0.00807 D22 -0.02508 -0.00002 0.00338 -0.00532 -0.00190 -0.02698 D23 3.13520 -0.00017 0.00116 -0.00694 -0.00582 3.12938 D24 2.68594 -0.00083 0.00773 -0.12498 -0.11726 2.56868 D25 0.56305 -0.00141 0.01023 -0.12601 -0.11569 0.44736 D26 -1.49326 -0.00042 0.00987 -0.12012 -0.11025 -1.60350 D27 -0.47357 -0.00072 0.00985 -0.12334 -0.11357 -0.58714 D28 -2.59646 -0.00129 0.01234 -0.12437 -0.11200 -2.70846 D29 1.63042 -0.00031 0.01199 -0.11848 -0.10655 1.52387 Item Value Threshold Converged? Maximum Force 0.009543 0.000450 NO RMS Force 0.002131 0.000300 NO Maximum Displacement 0.185697 0.001800 NO RMS Displacement 0.061856 0.001200 NO Predicted change in Energy=-8.412262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166458 -0.373493 -1.011986 2 1 0 -0.466224 -1.254136 -1.084612 3 1 0 0.932783 -0.482507 -1.776951 4 6 0 0.842714 -0.376338 0.343162 5 6 0 0.863403 0.606794 1.218793 6 1 0 1.356087 -1.292317 0.581366 7 1 0 1.381505 0.506940 2.153673 8 1 0 0.372253 1.545412 1.052541 9 6 0 -2.538385 1.295324 -2.962440 10 1 0 -2.972031 1.214658 -3.941938 11 1 0 -3.119108 1.820378 -2.227397 12 6 0 -1.362219 0.774390 -2.680731 13 6 0 -0.679917 0.875625 -1.329175 14 1 0 -0.815306 0.245491 -3.441863 15 1 0 -1.424661 1.009115 -0.552998 16 1 0 -0.037868 1.751923 -1.319838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086782 0.000000 3 H 1.088260 1.741254 0.000000 4 C 1.514515 2.126591 2.124680 0.000000 5 C 2.534377 3.246020 3.188397 1.316703 0.000000 6 H 2.190485 2.469364 2.529158 1.076713 2.062928 7 H 3.503269 4.123346 4.078010 2.085288 1.073499 8 H 2.826096 3.620489 3.526000 2.101827 1.072321 9 C 3.728994 3.784156 4.076159 5.015305 5.434054 10 H 4.577877 4.531923 4.776516 5.953623 6.458576 11 H 4.133429 4.218577 4.682307 5.208586 5.404573 12 C 2.537557 2.732274 2.768328 3.915333 4.493080 13 C 1.541835 2.154382 2.155418 2.585058 2.991028 14 H 2.692824 2.815559 2.521453 4.178769 4.966922 15 H 2.157298 2.514661 3.046398 2.804206 2.921702 16 H 2.157293 3.045524 2.478668 2.840860 2.927159 6 7 8 9 10 6 H 0.000000 7 H 2.389586 0.000000 8 H 3.040171 1.819205 0.000000 9 C 5.866972 6.493204 4.965322 0.000000 10 H 6.743724 7.524002 6.019838 1.074231 0.000000 11 H 6.132323 6.416729 4.798250 1.073875 1.824329 12 C 4.722472 5.565161 4.188101 1.316852 2.091883 13 C 3.534891 4.063941 2.688540 2.509503 3.492171 14 H 4.823502 6.017006 4.826982 2.073885 2.416779 15 H 3.783640 3.931007 2.468657 2.669776 3.731154 16 H 3.850336 3.953464 2.416408 3.026419 3.971571 11 12 13 14 15 11 H 0.000000 12 C 2.094340 0.000000 13 C 2.765685 1.517396 0.000000 14 H 3.043468 1.076182 2.208812 0.000000 15 H 2.516527 2.141551 1.083934 3.049586 0.000000 16 H 3.212847 2.135769 1.086376 2.716015 1.750143 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 -0.612206 0.857285 0.059280 2 1 0 -0.354935 1.384930 0.973882 3 1 0 -0.534802 1.584628 -0.746506 4 6 0 -2.053990 0.403376 0.154034 5 6 0 -2.514537 -0.814070 -0.044530 6 1 0 -2.749970 1.185074 0.406761 7 1 0 -3.562333 -1.031961 0.039420 8 1 0 -1.881695 -1.642603 -0.295364 9 6 0 2.897136 -0.394199 0.213244 10 1 0 3.887162 0.018234 0.152248 11 1 0 2.816926 -1.376289 0.640178 12 6 0 1.842288 0.271713 -0.208606 13 6 0 0.421933 -0.261356 -0.178324 14 1 0 1.962318 1.258716 -0.620413 15 1 0 0.327969 -1.006655 0.603092 16 1 0 0.205614 -0.750573 -1.123885 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7267241 1.5209854 1.3910790 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 214.4378593320 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= 7.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005184 -0.000056 0.001380 Ang= -0.61 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=4722508. 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) = -231.689144569 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000631644 -0.000730710 -0.000780193 2 1 -0.000277669 -0.000054425 0.000276250 3 1 0.000076553 -0.000328528 0.000085660 4 6 -0.000197412 0.000933091 -0.000451173 5 6 -0.000355880 -0.000301363 -0.000098346 6 1 0.000190302 -0.000007126 -0.000489069 7 1 -0.000116324 -0.000061436 -0.000007967 8 1 -0.000091618 0.000248014 -0.000300711 9 6 0.000511717 -0.002202627 -0.001125983 10 1 0.000275818 0.000030893 0.000570234 11 1 -0.000122738 0.000341382 0.000478137 12 6 0.000002160 0.000580960 0.002492628 13 6 -0.000088689 0.000019409 0.001010950 14 1 0.000482520 0.001055990 -0.000994750 15 1 -0.000409758 0.000858839 -0.000307112 16 1 0.000752663 -0.000382363 -0.000358556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492628 RMS 0.000684894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002099373 RMS 0.000627571 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= -1.04D-03 DEPred=-8.41D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.4270D+00 9.7450D-01 Trust test= 1.23D+00 RLast= 3.25D-01 DXMaxT set to 9.75D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00303 0.00661 0.01723 0.01724 Eigenvalues --- 0.03203 0.03204 0.03205 0.03207 0.03754 Eigenvalues --- 0.04168 0.05371 0.05387 0.09237 0.09838 Eigenvalues --- 0.12688 0.13138 0.14746 0.15981 0.16000 Eigenvalues --- 0.16000 0.16112 0.17658 0.18760 0.21985 Eigenvalues --- 0.24024 0.26137 0.28047 0.32413 0.34574 Eigenvalues --- 0.35165 0.35284 0.35402 0.35561 0.36386 Eigenvalues --- 0.36588 0.36755 0.36818 0.36923 0.41568 Eigenvalues --- 0.63027 0.75156 RFO step: Lambda=-1.00213474D-03 EMin= 2.46610075D-03 Quartic linear search produced a step of 0.38249. Iteration 1 RMS(Cart)= 0.08906628 RMS(Int)= 0.00428846 Iteration 2 RMS(Cart)= 0.00643736 RMS(Int)= 0.00001840 Iteration 3 RMS(Cart)= 0.00001833 RMS(Int)= 0.00001107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05372 0.00019 0.00024 0.00078 0.00102 2.05474 R2 2.05651 0.00003 0.00027 0.00028 0.00055 2.05707 R3 2.86202 -0.00146 0.00324 -0.00351 -0.00028 2.86174 R4 2.91365 -0.00089 0.00189 -0.00321 -0.00132 2.91232 R5 2.48821 -0.00037 0.00082 -0.00013 0.00068 2.48889 R6 2.03469 -0.00001 -0.00024 -0.00022 -0.00046 2.03423 R7 2.02862 -0.00006 0.00005 -0.00019 -0.00013 2.02849 R8 2.02639 0.00031 -0.00072 0.00048 -0.00023 2.02616 R9 2.03000 -0.00063 0.00089 -0.00181 -0.00092 2.02908 R10 2.02933 0.00056 -0.00025 0.00206 0.00181 2.03114 R11 2.48849 -0.00130 0.00500 0.00105 0.00606 2.49455 R12 2.86746 -0.00177 0.00404 -0.00522 -0.00118 2.86628 R13 2.03369 0.00043 -0.00317 0.00017 -0.00300 2.03069 R14 2.04834 0.00017 -0.00092 0.00001 -0.00090 2.04744 R15 2.05295 0.00013 -0.00040 0.00016 -0.00024 2.05272 A1 1.85646 -0.00024 -0.00191 0.00157 -0.00036 1.85610 A2 1.89464 0.00066 -0.00010 0.00286 0.00276 1.89740 A3 1.89987 0.00060 -0.00234 0.00242 0.00007 1.89994 A4 1.89056 0.00043 0.00057 -0.00017 0.00041 1.89097 A5 1.89980 0.00077 -0.00166 0.00317 0.00149 1.90129 A6 2.01607 -0.00210 0.00497 -0.00908 -0.00411 2.01196 A7 2.21512 -0.00082 0.00283 -0.00211 0.00072 2.21583 A8 1.99594 0.00002 -0.00001 -0.00119 -0.00121 1.99473 A9 2.07212 0.00080 -0.00282 0.00331 0.00050 2.07261 A10 2.11446 0.00011 0.00076 0.00105 0.00180 2.11627 A11 2.14511 -0.00027 -0.00011 -0.00177 -0.00187 2.14324 A12 2.02361 0.00017 -0.00065 0.00072 0.00007 2.02368 A13 2.02921 0.00014 -0.00229 -0.00061 -0.00290 2.02631 A14 2.12458 0.00009 0.00911 0.00556 0.01467 2.13925 A15 2.12939 -0.00023 -0.00682 -0.00494 -0.01176 2.11762 A16 2.17216 0.00074 0.00912 0.00587 0.01498 2.18714 A17 2.09096 -0.00084 -0.00583 -0.00336 -0.00919 2.08177 A18 2.01998 0.00009 -0.00326 -0.00250 -0.00577 2.01421 A19 1.95629 -0.00166 0.00604 -0.00804 -0.00199 1.95430 A20 1.90670 0.00076 0.00061 0.00744 0.00806 1.91476 A21 1.90424 0.00040 -0.00041 0.00118 0.00074 1.90498 A22 1.91461 0.00029 -0.00791 -0.00375 -0.01164 1.90297 A23 1.90415 0.00041 -0.00101 -0.00177 -0.00280 1.90135 A24 1.87609 -0.00015 0.00259 0.00551 0.00804 1.88412 D1 -2.23544 0.00035 0.01698 0.04216 0.05914 -2.17630 D2 0.91264 0.00031 0.01711 0.04000 0.05710 0.96974 D3 2.03879 0.00006 0.01899 0.03891 0.05790 2.09670 D4 -1.09631 0.00002 0.01911 0.03675 0.05587 -1.04045 D5 -0.09669 0.00018 0.01730 0.04119 0.05849 -0.03820 D6 3.05139 0.00014 0.01743 0.03903 0.05645 3.10784 D7 -0.96839 -0.00034 0.01886 -0.04380 -0.02494 -0.99333 D8 1.15747 -0.00055 0.01329 -0.04871 -0.03543 1.12203 D9 -3.07935 -0.00006 0.01653 -0.03717 -0.02064 -3.09999 D10 1.04827 0.00011 0.01437 -0.03890 -0.02452 1.02375 D11 -3.10906 -0.00010 0.00881 -0.04381 -0.03501 3.13911 D12 -1.06269 0.00039 0.01204 -0.03228 -0.02023 -1.08291 D13 -3.10436 -0.00020 0.01731 -0.04303 -0.02571 -3.13007 D14 -0.97850 -0.00041 0.01174 -0.04794 -0.03621 -1.01471 D15 1.06787 0.00008 0.01497 -0.03640 -0.02142 1.04645 D16 -3.13230 -0.00012 0.00012 -0.00492 -0.00480 -3.13710 D17 0.01083 -0.00014 -0.00018 -0.00584 -0.00602 0.00481 D18 0.00256 -0.00008 0.00000 -0.00269 -0.00269 -0.00013 D19 -3.13750 -0.00010 -0.00030 -0.00361 -0.00391 -3.14141 D20 3.11876 0.00001 0.00004 -0.00019 -0.00015 3.11862 D21 -0.00807 0.00000 -0.00145 -0.00063 -0.00208 -0.01015 D22 -0.02698 0.00010 -0.00073 0.00289 0.00216 -0.02482 D23 3.12938 0.00009 -0.00223 0.00244 0.00022 3.12960 D24 2.56868 -0.00070 -0.04485 -0.15842 -0.20328 2.36540 D25 0.44736 -0.00075 -0.04425 -0.15988 -0.20411 0.24324 D26 -1.60350 -0.00099 -0.04217 -0.16334 -0.20552 -1.80903 D27 -0.58714 -0.00070 -0.04344 -0.15800 -0.20144 -0.78858 D28 -2.70846 -0.00076 -0.04284 -0.15946 -0.20228 -2.91074 D29 1.52387 -0.00099 -0.04076 -0.16292 -0.20369 1.32018 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.372316 0.001800 NO RMS Displacement 0.090806 0.001200 NO Predicted change in Energy=-6.757250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126521 -0.377389 -1.000791 2 1 0 -0.564604 -1.215846 -1.040777 3 1 0 0.872469 -0.558139 -1.772696 4 6 0 0.821552 -0.384393 0.344642 5 6 0 0.867776 0.601104 1.217178 6 1 0 1.324154 -1.307127 0.578606 7 1 0 1.393598 0.497290 2.147224 8 1 0 0.390689 1.546821 1.050996 9 6 0 -2.552929 1.227003 -2.951677 10 1 0 -2.983627 1.168938 -3.933539 11 1 0 -3.187233 1.623357 -2.179778 12 6 0 -1.318887 0.836292 -2.692766 13 6 0 -0.639704 0.916314 -1.338919 14 1 0 -0.717210 0.434637 -3.487378 15 1 0 -1.388020 1.106978 -0.578951 16 1 0 0.054939 1.751420 -1.341767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087319 0.000000 3 H 1.088552 1.741684 0.000000 4 C 1.514367 2.128880 2.125065 0.000000 5 C 2.535014 3.232859 3.206745 1.317065 0.000000 6 H 2.189345 2.489606 2.508710 1.076469 2.063347 7 H 3.504360 4.114940 4.092832 2.086600 1.073429 8 H 2.825279 3.594500 3.554744 2.100992 1.072198 9 C 3.682320 3.684086 4.038574 4.984921 5.428842 10 H 4.545895 4.461720 4.745684 5.932543 6.456441 11 H 4.046475 4.029464 4.626643 5.145301 5.387709 12 C 2.534760 2.740307 2.755541 3.911190 4.486031 13 C 1.541136 2.154214 2.156118 2.580986 2.984206 14 H 2.748524 2.955206 2.540240 4.209867 4.967166 15 H 2.162204 2.507350 3.050811 2.821244 2.927559 16 H 2.157131 3.046161 2.487592 2.827255 2.920981 6 7 8 9 10 6 H 0.000000 7 H 2.391924 0.000000 8 H 3.039659 1.819081 0.000000 9 C 5.823786 6.488940 4.978811 0.000000 10 H 6.711731 7.522425 6.031119 1.073744 0.000000 11 H 6.045580 6.401171 4.821337 1.074832 1.823082 12 C 4.720359 5.558597 4.176513 1.320057 2.102743 13 C 3.532327 4.057473 2.677861 2.521497 3.505688 14 H 4.871667 6.017322 4.802211 2.069948 2.423820 15 H 3.811000 3.942226 2.452345 2.645987 3.715247 16 H 3.827982 3.941815 2.424852 3.109309 4.036019 11 12 13 14 15 11 H 0.000000 12 C 2.091254 0.000000 13 C 2.774321 1.516772 0.000000 14 H 3.037085 1.074593 2.203156 0.000000 15 H 2.463020 2.132197 1.083457 3.059571 0.000000 16 H 3.351171 2.133086 1.086250 2.633207 1.754801 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 -0.591699 0.846418 0.089472 2 1 0 -0.312041 1.310199 1.032320 3 1 0 -0.506879 1.621413 -0.670222 4 6 0 -2.041188 0.415561 0.171040 5 6 0 -2.521180 -0.792715 -0.039516 6 1 0 -2.724660 1.206939 0.426723 7 1 0 -3.572194 -0.996057 0.039688 8 1 0 -1.899911 -1.627682 -0.297324 9 6 0 2.881513 -0.362785 0.274147 10 1 0 3.878614 0.027724 0.195294 11 1 0 2.773412 -1.273843 0.834106 12 6 0 1.839855 0.231622 -0.277376 13 6 0 0.412251 -0.278520 -0.229429 14 1 0 1.984191 1.147377 -0.820799 15 1 0 0.340033 -1.056340 0.521343 16 1 0 0.162128 -0.717212 -1.191161 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6635355 1.5223505 1.4052771 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 214.5384080588 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= 7.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003985 -0.000323 0.002306 Ang= 0.53 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=4722565. 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) = -231.690061676 A.U. after 12 cycles NFock= 12 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 -0.000551634 -0.000801761 -0.000800791 2 1 0.000099198 0.000277040 0.000360295 3 1 -0.000161203 -0.000076492 0.000328931 4 6 0.000085502 0.000837883 0.000039785 5 6 -0.000376474 -0.000498361 -0.000792864 6 1 0.000050935 -0.000278205 -0.000187189 7 1 -0.000002587 -0.000193107 -0.000085667 8 1 -0.000203389 0.000333135 -0.000112782 9 6 0.003774045 -0.001529981 0.004646170 10 1 0.001482113 -0.000770853 0.000106254 11 1 -0.000373471 0.000372759 -0.000239796 12 6 -0.002796616 0.000612782 -0.001118275 13 6 -0.003780022 0.000842194 -0.001648858 14 1 0.001654480 0.000276857 -0.001740100 15 1 0.000606558 0.000821471 0.001093113 16 1 0.000492567 -0.000225361 0.000151773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004646170 RMS 0.001297980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006020292 RMS 0.001153105 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.17D-04 DEPred=-6.76D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 1.6389D+00 1.5766D+00 Trust test= 1.36D+00 RLast= 5.26D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00251 0.00661 0.01723 0.01725 Eigenvalues --- 0.03201 0.03204 0.03205 0.03223 0.03779 Eigenvalues --- 0.04199 0.05371 0.05451 0.09376 0.09802 Eigenvalues --- 0.12721 0.13117 0.14654 0.16000 0.16000 Eigenvalues --- 0.16060 0.16097 0.18759 0.19627 0.22128 Eigenvalues --- 0.24876 0.26149 0.28032 0.32793 0.34308 Eigenvalues --- 0.35202 0.35266 0.35428 0.35521 0.36388 Eigenvalues --- 0.36710 0.36812 0.36819 0.36910 0.42864 Eigenvalues --- 0.63031 0.80809 RFO step: Lambda=-5.90449917D-04 EMin= 1.16166658D-03 Quartic linear search produced a step of 0.82108. Iteration 1 RMS(Cart)= 0.09012444 RMS(Int)= 0.02392444 Iteration 2 RMS(Cart)= 0.03842135 RMS(Int)= 0.00070371 Iteration 3 RMS(Cart)= 0.00099356 RMS(Int)= 0.00001016 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05474 -0.00029 0.00083 -0.00124 -0.00041 2.05433 R2 2.05707 -0.00033 0.00045 -0.00111 -0.00066 2.05641 R3 2.86174 -0.00122 -0.00023 0.00032 0.00009 2.86183 R4 2.91232 -0.00047 -0.00108 0.00133 0.00024 2.91257 R5 2.48889 -0.00095 0.00056 -0.00107 -0.00051 2.48838 R6 2.03423 0.00022 -0.00038 0.00068 0.00030 2.03453 R7 2.02849 -0.00006 -0.00011 -0.00009 -0.00020 2.02829 R8 2.02616 0.00040 -0.00019 0.00042 0.00022 2.02638 R9 2.02908 -0.00065 -0.00076 -0.00074 -0.00150 2.02758 R10 2.03114 0.00019 0.00149 -0.00038 0.00111 2.03225 R11 2.49455 -0.00602 0.00497 -0.00797 -0.00300 2.49154 R12 2.86628 -0.00310 -0.00097 -0.00733 -0.00830 2.85798 R13 2.03069 0.00211 -0.00247 0.00414 0.00167 2.03236 R14 2.04744 0.00049 -0.00074 0.00072 -0.00002 2.04742 R15 2.05272 0.00014 -0.00019 -0.00002 -0.00021 2.05250 A1 1.85610 -0.00007 -0.00029 0.00015 -0.00014 1.85596 A2 1.89740 0.00024 0.00226 -0.00193 0.00033 1.89773 A3 1.89994 0.00035 0.00006 -0.00219 -0.00214 1.89780 A4 1.89097 0.00020 0.00033 0.00074 0.00108 1.89205 A5 1.90129 0.00043 0.00122 0.00038 0.00161 1.90290 A6 2.01196 -0.00107 -0.00337 0.00269 -0.00068 2.01128 A7 2.21583 -0.00084 0.00059 -0.00063 -0.00005 2.21578 A8 1.99473 0.00016 -0.00099 0.00076 -0.00023 1.99450 A9 2.07261 0.00068 0.00041 -0.00011 0.00029 2.07290 A10 2.11627 -0.00023 0.00148 -0.00159 -0.00011 2.11615 A11 2.14324 0.00006 -0.00154 0.00116 -0.00038 2.14286 A12 2.02368 0.00018 0.00006 0.00043 0.00049 2.02417 A13 2.02631 0.00071 -0.00238 0.00371 0.00133 2.02764 A14 2.13925 -0.00239 0.01204 -0.01140 0.00065 2.13990 A15 2.11762 0.00168 -0.00966 0.00769 -0.00197 2.11565 A16 2.18714 -0.00257 0.01230 -0.01022 0.00206 2.18920 A17 2.08177 0.00141 -0.00755 0.00583 -0.00173 2.08003 A18 2.01421 0.00117 -0.00474 0.00450 -0.00026 2.01395 A19 1.95430 -0.00254 -0.00163 -0.00569 -0.00733 1.94697 A20 1.91476 0.00010 0.00662 -0.00311 0.00349 1.91825 A21 1.90498 0.00069 0.00061 -0.00160 -0.00102 1.90396 A22 1.90297 0.00173 -0.00956 0.01208 0.00253 1.90550 A23 1.90135 0.00065 -0.00230 0.00107 -0.00124 1.90011 A24 1.88412 -0.00057 0.00660 -0.00265 0.00391 1.88803 D1 -2.17630 0.00019 0.04856 0.01853 0.06709 -2.10922 D2 0.96974 0.00012 0.04689 0.01298 0.05987 1.02961 D3 2.09670 0.00004 0.04754 0.01897 0.06651 2.16321 D4 -1.04045 -0.00003 0.04587 0.01342 0.05929 -0.98116 D5 -0.03820 0.00008 0.04802 0.01604 0.06406 0.02586 D6 3.10784 0.00001 0.04635 0.01049 0.05684 -3.11851 D7 -0.99333 -0.00056 -0.02048 -0.00297 -0.02344 -1.01677 D8 1.12203 0.00001 -0.02909 0.00640 -0.02271 1.09933 D9 -3.09999 -0.00021 -0.01695 0.00042 -0.01652 -3.11651 D10 1.02375 -0.00022 -0.02013 -0.00378 -0.02390 0.99984 D11 3.13911 0.00035 -0.02875 0.00560 -0.02317 3.11594 D12 -1.08291 0.00013 -0.01661 -0.00039 -0.01699 -1.09990 D13 -3.13007 -0.00039 -0.02111 -0.00063 -0.02173 3.13138 D14 -1.01471 0.00019 -0.02973 0.00875 -0.02100 -1.03571 D15 1.04645 -0.00004 -0.01759 0.00276 -0.01482 1.03164 D16 -3.13710 -0.00006 -0.00394 -0.00269 -0.00663 3.13946 D17 0.00481 -0.00003 -0.00494 -0.00117 -0.00611 -0.00130 D18 -0.00013 0.00001 -0.00221 0.00308 0.00087 0.00074 D19 -3.14141 0.00004 -0.00321 0.00460 0.00139 -3.14001 D20 3.11862 0.00024 -0.00012 0.01495 0.01483 3.13344 D21 -0.01015 0.00016 -0.00171 0.00414 0.00244 -0.00771 D22 -0.02482 0.00027 0.00177 0.01392 0.01568 -0.00914 D23 3.12960 0.00019 0.00018 0.00311 0.00329 3.13289 D24 2.36540 -0.00069 -0.16691 -0.11488 -0.28179 2.08360 D25 0.24324 -0.00034 -0.16759 -0.11553 -0.28313 -0.03989 D26 -1.80903 -0.00101 -0.16875 -0.11980 -0.28856 -2.09758 D27 -0.78858 -0.00061 -0.16540 -0.10443 -0.26983 -1.05841 D28 -2.91074 -0.00026 -0.16609 -0.10508 -0.27117 3.10128 D29 1.32018 -0.00093 -0.16724 -0.10935 -0.27659 1.04359 Item Value Threshold Converged? Maximum Force 0.006020 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.545677 0.001800 NO RMS Displacement 0.126581 0.001200 NO Predicted change in Energy=-8.215072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066737 -0.365058 -0.991931 2 1 0 -0.697270 -1.138412 -0.995153 3 1 0 0.778516 -0.634672 -1.769663 4 6 0 0.782540 -0.394123 0.342322 5 6 0 0.872724 0.588828 1.213888 6 1 0 1.254352 -1.334426 0.571131 7 1 0 1.404691 0.466446 2.138041 8 1 0 0.426647 1.550515 1.052530 9 6 0 -2.551848 1.117639 -2.927679 10 1 0 -2.983952 1.071325 -3.908680 11 1 0 -3.228939 1.334597 -2.120832 12 6 0 -1.266856 0.921172 -2.707326 13 6 0 -0.589776 0.980946 -1.356295 14 1 0 -0.620583 0.698341 -3.537585 15 1 0 -1.320788 1.250619 -0.603465 16 1 0 0.173290 1.753525 -1.379696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087103 0.000000 3 H 1.088205 1.741139 0.000000 4 C 1.514415 2.129000 2.125644 0.000000 5 C 2.534789 3.213736 3.226051 1.316797 0.000000 6 H 2.189353 2.510078 2.489054 1.076629 2.063415 7 H 3.504033 4.100087 4.107883 2.086206 1.073324 8 H 2.824672 3.561814 3.586590 2.100636 1.072316 9 C 3.578057 3.501983 3.937375 4.908816 5.399992 10 H 4.458399 4.312829 4.652095 5.865579 6.430199 11 H 3.876174 3.713796 4.478956 5.014735 5.338555 12 C 2.524962 2.738220 2.735583 3.902612 4.479305 13 C 1.541265 2.152593 2.157156 2.580575 2.983036 14 H 2.843163 3.137435 2.619150 4.268010 4.981812 15 H 2.164842 2.499932 3.053100 2.832610 2.924420 16 H 2.156411 3.044511 2.494366 2.819383 2.927867 6 7 8 9 10 6 H 0.000000 7 H 2.391850 0.000000 8 H 3.039691 1.819371 0.000000 9 C 5.722015 6.460632 4.990078 0.000000 10 H 6.619635 7.495926 6.039488 1.072950 0.000000 11 H 5.871137 6.353126 4.845632 1.075419 1.823659 12 C 4.710890 5.551713 4.171395 1.318469 2.101004 13 C 3.532241 4.056229 2.675810 2.517471 3.500702 14 H 4.952682 6.030608 4.784563 2.068232 2.421228 15 H 3.833207 3.944492 2.426064 2.633470 3.704418 16 H 3.809181 3.943018 2.453797 3.197966 4.102358 11 12 13 14 15 11 H 0.000000 12 C 2.089178 0.000000 13 C 2.770337 1.512380 0.000000 14 H 3.035710 1.075478 2.199736 0.000000 15 H 2.439364 2.130182 1.083446 3.066652 0.000000 16 H 3.507129 2.128247 1.086138 2.529849 1.757191 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 -0.550712 0.824970 0.097688 2 1 0 -0.238476 1.229114 1.057360 3 1 0 -0.448325 1.633836 -0.623036 4 6 0 -2.013729 0.443304 0.183505 5 6 0 -2.533065 -0.750950 -0.011430 6 1 0 -2.669962 1.258962 0.434882 7 1 0 -3.589501 -0.919596 0.075325 8 1 0 -1.939710 -1.608026 -0.262854 9 6 0 2.834853 -0.301107 0.366742 10 1 0 3.838964 0.064612 0.270652 11 1 0 2.678207 -1.069401 1.102753 12 6 0 1.839126 0.155518 -0.367003 13 6 0 0.405215 -0.319450 -0.292184 14 1 0 2.031323 0.930132 -1.087896 15 1 0 0.333632 -1.122611 0.431463 16 1 0 0.113718 -0.710727 -1.262559 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5356521 1.5327835 1.4362740 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 214.9961956698 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= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.020794 0.000211 0.004646 Ang= 2.44 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=4722622. 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) = -231.690808440 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 0.000076878 -0.001112182 -0.000330210 2 1 0.000120423 0.000203898 0.000177938 3 1 -0.000145021 0.000119030 0.000262389 4 6 -0.000043121 0.000351474 -0.000008713 5 6 -0.000273140 -0.000197932 -0.000744600 6 1 -0.000038795 -0.000223311 -0.000131104 7 1 0.000041484 -0.000133545 -0.000008413 8 1 -0.000080460 0.000316876 -0.000088897 9 6 0.002090604 -0.000354534 0.005237555 10 1 0.001200625 -0.000597327 -0.000437780 11 1 -0.000307216 0.000447623 -0.000654158 12 6 -0.001639606 -0.000428297 -0.002771621 13 6 -0.003096722 0.001454770 -0.001651322 14 1 0.001337936 -0.000012001 -0.000890467 15 1 0.000692714 0.000202517 0.001135831 16 1 0.000063417 -0.000037060 0.000903573 ------------------------------------------------------------------- Cartesian Forces: Max 0.005237555 RMS 0.001184833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003676234 RMS 0.000897057 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 Update second derivatives using D2CorX and points 5 6 DE= -7.47D-04 DEPred=-8.22D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 7.03D-01 DXNew= 2.6515D+00 2.1078D+00 Trust test= 9.09D-01 RLast= 7.03D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00259 0.00658 0.01722 0.01728 Eigenvalues --- 0.03197 0.03204 0.03207 0.03218 0.03783 Eigenvalues --- 0.04249 0.05366 0.05475 0.09282 0.09795 Eigenvalues --- 0.12654 0.13115 0.14567 0.16000 0.16000 Eigenvalues --- 0.16054 0.16088 0.18776 0.19629 0.22118 Eigenvalues --- 0.24844 0.25737 0.28024 0.32754 0.33733 Eigenvalues --- 0.35200 0.35234 0.35417 0.35497 0.36386 Eigenvalues --- 0.36710 0.36798 0.36819 0.36899 0.40200 Eigenvalues --- 0.63031 0.73876 RFO step: Lambda=-1.93055928D-04 EMin= 1.78342029D-03 Quartic linear search produced a step of 0.20352. Iteration 1 RMS(Cart)= 0.03858226 RMS(Int)= 0.00059320 Iteration 2 RMS(Cart)= 0.00101500 RMS(Int)= 0.00001245 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05433 -0.00023 -0.00008 -0.00046 -0.00055 2.05378 R2 2.05641 -0.00031 -0.00013 -0.00070 -0.00083 2.05557 R3 2.86183 -0.00105 0.00002 -0.00177 -0.00175 2.86008 R4 2.91257 0.00024 0.00005 0.00230 0.00235 2.91491 R5 2.48838 -0.00059 -0.00010 -0.00043 -0.00053 2.48785 R6 2.03453 0.00015 0.00006 0.00025 0.00031 2.03484 R7 2.02829 0.00003 -0.00004 0.00016 0.00012 2.02840 R8 2.02638 0.00033 0.00005 0.00054 0.00058 2.02697 R9 2.02758 -0.00006 -0.00031 0.00065 0.00035 2.02793 R10 2.03225 -0.00021 0.00023 -0.00096 -0.00073 2.03152 R11 2.49154 -0.00368 -0.00061 -0.00267 -0.00328 2.48826 R12 2.85798 -0.00160 -0.00169 -0.00184 -0.00353 2.85446 R13 2.03236 0.00149 0.00034 0.00195 0.00229 2.03465 R14 2.04742 0.00037 0.00000 0.00052 0.00051 2.04793 R15 2.05250 0.00000 -0.00004 -0.00025 -0.00030 2.05221 A1 1.85596 -0.00003 -0.00003 0.00122 0.00119 1.85715 A2 1.89773 0.00027 0.00007 0.00096 0.00102 1.89875 A3 1.89780 0.00018 -0.00043 -0.00087 -0.00130 1.89649 A4 1.89205 0.00014 0.00022 0.00018 0.00040 1.89245 A5 1.90290 0.00031 0.00033 0.00079 0.00112 1.90401 A6 2.01128 -0.00082 -0.00014 -0.00202 -0.00216 2.00912 A7 2.21578 -0.00079 -0.00001 -0.00238 -0.00239 2.21339 A8 1.99450 0.00018 -0.00005 0.00060 0.00055 1.99505 A9 2.07290 0.00061 0.00006 0.00179 0.00185 2.07475 A10 2.11615 -0.00018 -0.00002 -0.00056 -0.00059 2.11557 A11 2.14286 0.00008 -0.00008 0.00032 0.00024 2.14311 A12 2.02417 0.00010 0.00010 0.00024 0.00034 2.02451 A13 2.02764 0.00047 0.00027 0.00147 0.00174 2.02938 A14 2.13990 -0.00231 0.00013 -0.00933 -0.00920 2.13069 A15 2.11565 0.00185 -0.00040 0.00786 0.00746 2.12311 A16 2.18920 -0.00278 0.00042 -0.00752 -0.00714 2.18206 A17 2.08003 0.00189 -0.00035 0.00563 0.00524 2.08528 A18 2.01395 0.00089 -0.00005 0.00189 0.00181 2.01576 A19 1.94697 -0.00230 -0.00149 -0.00615 -0.00763 1.93934 A20 1.91825 -0.00005 0.00071 -0.00400 -0.00327 1.91498 A21 1.90396 0.00043 -0.00021 -0.00133 -0.00153 1.90243 A22 1.90550 0.00162 0.00052 0.00823 0.00872 1.91423 A23 1.90011 0.00098 -0.00025 0.00757 0.00729 1.90740 A24 1.88803 -0.00063 0.00080 -0.00421 -0.00346 1.88458 D1 -2.10922 0.00002 0.01365 -0.01158 0.00208 -2.10714 D2 1.02961 0.00004 0.01218 -0.00904 0.00314 1.03275 D3 2.16321 -0.00016 0.01354 -0.01362 -0.00008 2.16313 D4 -0.98116 -0.00014 0.01207 -0.01108 0.00098 -0.98017 D5 0.02586 -0.00011 0.01304 -0.01338 -0.00035 0.02551 D6 -3.11851 -0.00009 0.01157 -0.01085 0.00072 -3.11779 D7 -1.01677 -0.00033 -0.00477 -0.02642 -0.03119 -1.04796 D8 1.09933 0.00015 -0.00462 -0.02283 -0.02744 1.07188 D9 -3.11651 -0.00038 -0.00336 -0.03110 -0.03446 3.13221 D10 0.99984 -0.00010 -0.00486 -0.02502 -0.02989 0.96996 D11 3.11594 0.00038 -0.00472 -0.02143 -0.02614 3.08980 D12 -1.09990 -0.00016 -0.00346 -0.02970 -0.03316 -1.13306 D13 3.13138 -0.00026 -0.00442 -0.02559 -0.03002 3.10136 D14 -1.03571 0.00023 -0.00427 -0.02200 -0.02627 -1.06198 D15 1.03164 -0.00031 -0.00302 -0.03027 -0.03329 0.99835 D16 3.13946 0.00001 -0.00135 0.00133 -0.00002 3.13943 D17 -0.00130 -0.00005 -0.00124 -0.00122 -0.00246 -0.00376 D18 0.00074 -0.00002 0.00018 -0.00131 -0.00113 -0.00038 D19 -3.14001 -0.00007 0.00028 -0.00385 -0.00357 3.13961 D20 3.13344 0.00037 0.00302 0.01548 0.01850 -3.13124 D21 -0.00771 0.00019 0.00050 0.00228 0.00277 -0.00494 D22 -0.00914 0.00050 0.00319 0.01966 0.02286 0.01372 D23 3.13289 0.00031 0.00067 0.00647 0.00713 3.14002 D24 2.08360 -0.00028 -0.05735 -0.01361 -0.07096 2.01265 D25 -0.03989 0.00019 -0.05762 -0.01016 -0.06775 -0.10763 D26 -2.09758 -0.00054 -0.05873 -0.01414 -0.07288 -2.17047 D27 -1.05841 -0.00010 -0.05491 -0.00086 -0.05578 -1.11419 D28 3.10128 0.00037 -0.05519 0.00260 -0.05257 3.04871 D29 1.04359 -0.00036 -0.05629 -0.00139 -0.05771 0.98588 Item Value Threshold Converged? Maximum Force 0.003676 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.144688 0.001800 NO RMS Displacement 0.038868 0.001200 NO Predicted change in Energy=-1.281481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039266 -0.361415 -0.986594 2 1 0 -0.741611 -1.117253 -0.976347 3 1 0 0.734974 -0.649032 -1.771767 4 6 0 0.770752 -0.398197 0.337877 5 6 0 0.890052 0.588766 1.200943 6 1 0 1.227532 -1.346296 0.565780 7 1 0 1.430745 0.462139 2.119514 8 1 0 0.462329 1.558669 1.037042 9 6 0 -2.541138 1.085785 -2.928352 10 1 0 -2.958573 1.033626 -3.915592 11 1 0 -3.235821 1.259357 -2.126491 12 6 0 -1.250398 0.949170 -2.706742 13 6 0 -0.594347 0.997982 -1.347011 14 1 0 -0.585995 0.774907 -3.535876 15 1 0 -1.328233 1.269618 -0.597298 16 1 0 0.179952 1.759436 -1.349476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086814 0.000000 3 H 1.087763 1.741329 0.000000 4 C 1.513488 2.128724 2.124804 0.000000 5 C 2.532192 3.211451 3.223848 1.316515 0.000000 6 H 2.189026 2.511601 2.488557 1.076792 2.064411 7 H 3.501765 4.098532 4.106198 2.085665 1.073386 8 H 2.821490 3.558619 3.582971 2.100782 1.072624 9 C 3.538827 3.449927 3.883322 4.882527 5.391769 10 H 4.417262 4.263843 4.590164 5.835236 6.417846 11 H 3.827854 3.632106 4.419841 4.987306 5.342690 12 C 2.517891 2.742852 2.714798 3.894888 4.470058 13 C 1.542506 2.152509 2.158742 2.579081 2.977073 14 H 2.860248 3.186796 2.623860 4.268828 4.964959 15 H 2.163763 2.486957 3.052444 2.839348 2.935646 16 H 2.156266 3.043656 2.507408 2.802068 2.894710 6 7 8 9 10 6 H 0.000000 7 H 2.392869 0.000000 8 H 3.040798 1.819878 0.000000 9 C 5.685671 6.453351 4.996878 0.000000 10 H 6.578009 7.484331 6.042088 1.073133 0.000000 11 H 5.827459 6.359320 4.875843 1.075032 1.824474 12 C 4.703053 5.542425 4.161832 1.316732 2.094352 13 C 3.531806 4.050299 2.667329 2.509650 3.491195 14 H 4.961045 6.012362 4.756558 2.070825 2.416660 15 H 3.837668 3.955382 2.441461 2.634150 3.704697 16 H 3.796209 3.909137 2.411537 3.217295 4.118506 11 12 13 14 15 11 H 0.000000 12 C 2.091605 0.000000 13 C 2.766458 1.510515 0.000000 14 H 3.040171 1.076690 2.200219 0.000000 15 H 2.444878 2.135064 1.083718 3.070977 0.000000 16 H 3.538550 2.131807 1.085982 2.517204 1.755083 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 -0.535359 0.817441 0.087531 2 1 0 -0.218103 1.231988 1.040770 3 1 0 -0.419046 1.611469 -0.646784 4 6 0 -2.003096 0.458907 0.176124 5 6 0 -2.536365 -0.731877 0.000427 6 1 0 -2.648633 1.288319 0.410301 7 1 0 -3.595175 -0.885465 0.086964 8 1 0 -1.953134 -1.600362 -0.236425 9 6 0 2.821160 -0.263332 0.385869 10 1 0 3.820874 0.107451 0.264599 11 1 0 2.668398 -0.968014 1.183228 12 6 0 1.834108 0.117645 -0.397947 13 6 0 0.402892 -0.350592 -0.279496 14 1 0 2.026113 0.826632 -1.185179 15 1 0 0.333824 -1.125914 0.474526 16 1 0 0.084848 -0.775260 -1.227052 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5819535 1.5389907 1.4476401 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 215.2827371626 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= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.018940 -0.000235 0.001426 Ang= 2.18 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=4722622. 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) = -231.690953250 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.000091629 -0.000490770 -0.000048993 2 1 0.000088013 0.000059440 -0.000029625 3 1 -0.000024564 0.000098036 0.000033580 4 6 0.000000617 0.000038711 -0.000032265 5 6 0.000083578 0.000021457 -0.000238780 6 1 -0.000153912 -0.000081096 0.000072292 7 1 0.000011279 -0.000025667 -0.000000700 8 1 -0.000095044 -0.000002458 0.000088760 9 6 0.000518137 0.000179560 0.001842332 10 1 0.000355005 -0.000112751 -0.000208575 11 1 -0.000027095 -0.000012591 -0.000264436 12 6 -0.000478738 -0.000658013 -0.001024988 13 6 -0.000969733 0.000925679 -0.000667979 14 1 0.000406331 0.000044002 -0.000102330 15 1 0.000200366 0.000038563 0.000371746 16 1 -0.000005868 -0.000022102 0.000209961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842332 RMS 0.000425771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001054181 RMS 0.000288197 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 6 7 DE= -1.45D-04 DEPred=-1.28D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 3.5450D+00 5.5226D-01 Trust test= 1.13D+00 RLast= 1.84D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00278 0.00642 0.01720 0.01758 Eigenvalues --- 0.03168 0.03204 0.03209 0.03273 0.03797 Eigenvalues --- 0.04285 0.05381 0.05481 0.08921 0.09770 Eigenvalues --- 0.12620 0.13107 0.14552 0.15996 0.16001 Eigenvalues --- 0.16037 0.16089 0.18642 0.18798 0.21633 Eigenvalues --- 0.22431 0.25423 0.28060 0.32399 0.33222 Eigenvalues --- 0.35166 0.35212 0.35407 0.35497 0.36387 Eigenvalues --- 0.36583 0.36733 0.36818 0.36910 0.38713 Eigenvalues --- 0.63034 0.70866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.18303000D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23557 -0.23557 Iteration 1 RMS(Cart)= 0.01285705 RMS(Int)= 0.00004470 Iteration 2 RMS(Cart)= 0.00008954 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05378 -0.00010 -0.00013 -0.00019 -0.00031 2.05347 R2 2.05557 -0.00007 -0.00020 -0.00002 -0.00022 2.05535 R3 2.86008 -0.00017 -0.00041 -0.00026 -0.00067 2.85940 R4 2.91491 0.00030 0.00055 0.00122 0.00177 2.91669 R5 2.48785 -0.00010 -0.00013 -0.00003 -0.00016 2.48770 R6 2.03484 0.00002 0.00007 -0.00002 0.00006 2.03490 R7 2.02840 0.00001 0.00003 0.00003 0.00006 2.02846 R8 2.02697 0.00002 0.00014 -0.00005 0.00008 2.02705 R9 2.02793 0.00006 0.00008 0.00032 0.00040 2.02833 R10 2.03152 -0.00018 -0.00017 -0.00060 -0.00077 2.03075 R11 2.48826 -0.00105 -0.00077 -0.00093 -0.00171 2.48656 R12 2.85446 -0.00054 -0.00083 -0.00076 -0.00159 2.85287 R13 2.03465 0.00032 0.00054 -0.00001 0.00053 2.03518 R14 2.04793 0.00013 0.00012 0.00023 0.00035 2.04828 R15 2.05221 -0.00002 -0.00007 -0.00004 -0.00011 2.05209 A1 1.85715 0.00002 0.00028 -0.00011 0.00017 1.85732 A2 1.89875 -0.00003 0.00024 -0.00045 -0.00021 1.89854 A3 1.89649 -0.00003 -0.00031 -0.00055 -0.00086 1.89563 A4 1.89245 0.00002 0.00009 0.00072 0.00081 1.89326 A5 1.90401 -0.00004 0.00026 -0.00024 0.00002 1.90404 A6 2.00912 0.00005 -0.00051 0.00059 0.00008 2.00920 A7 2.21339 -0.00004 -0.00056 0.00016 -0.00040 2.21299 A8 1.99505 0.00000 0.00013 -0.00007 0.00006 1.99511 A9 2.07475 0.00004 0.00043 -0.00010 0.00033 2.07508 A10 2.11557 -0.00006 -0.00014 -0.00017 -0.00031 2.11526 A11 2.14311 0.00008 0.00006 0.00033 0.00039 2.14349 A12 2.02451 -0.00001 0.00008 -0.00015 -0.00007 2.02444 A13 2.02938 0.00015 0.00041 0.00064 0.00105 2.03043 A14 2.13069 -0.00070 -0.00217 -0.00219 -0.00436 2.12633 A15 2.12311 0.00055 0.00176 0.00156 0.00332 2.12642 A16 2.18206 -0.00102 -0.00168 -0.00333 -0.00502 2.17704 A17 2.08528 0.00076 0.00124 0.00248 0.00371 2.08899 A18 2.01576 0.00026 0.00043 0.00089 0.00131 2.01707 A19 1.93934 -0.00089 -0.00180 -0.00300 -0.00479 1.93455 A20 1.91498 0.00003 -0.00077 -0.00089 -0.00165 1.91332 A21 1.90243 0.00021 -0.00036 0.00063 0.00028 1.90271 A22 1.91423 0.00050 0.00206 0.00122 0.00326 1.91748 A23 1.90740 0.00037 0.00172 0.00248 0.00419 1.91159 A24 1.88458 -0.00020 -0.00081 -0.00035 -0.00119 1.88339 D1 -2.10714 0.00000 0.00049 -0.00450 -0.00401 -2.11115 D2 1.03275 -0.00005 0.00074 -0.00767 -0.00693 1.02581 D3 2.16313 -0.00003 -0.00002 -0.00452 -0.00454 2.15859 D4 -0.98017 -0.00007 0.00023 -0.00769 -0.00745 -0.98763 D5 0.02551 -0.00003 -0.00008 -0.00516 -0.00525 0.02026 D6 -3.11779 -0.00007 0.00017 -0.00833 -0.00817 -3.12596 D7 -1.04796 0.00001 -0.00735 0.02089 0.01354 -1.03442 D8 1.07188 0.00008 -0.00647 0.01986 0.01339 1.08528 D9 3.13221 -0.00002 -0.00812 0.01929 0.01117 -3.13981 D10 0.96996 0.00000 -0.00704 0.02033 0.01329 0.98324 D11 3.08980 0.00007 -0.00616 0.01929 0.01314 3.10294 D12 -1.13306 -0.00004 -0.00781 0.01872 0.01091 -1.12215 D13 3.10136 0.00004 -0.00707 0.02150 0.01443 3.11579 D14 -1.06198 0.00011 -0.00619 0.02046 0.01428 -1.04770 D15 0.99835 0.00000 -0.00784 0.01989 0.01205 1.01040 D16 3.13943 -0.00002 -0.00001 -0.00165 -0.00166 3.13777 D17 -0.00376 0.00008 -0.00058 0.00239 0.00181 -0.00195 D18 -0.00038 0.00002 -0.00027 0.00165 0.00138 0.00100 D19 3.13961 0.00013 -0.00084 0.00569 0.00485 -3.13873 D20 -3.13124 0.00003 0.00436 -0.00199 0.00237 -3.12887 D21 -0.00494 0.00005 0.00065 0.00180 0.00245 -0.00249 D22 0.01372 0.00000 0.00539 -0.00353 0.00186 0.01558 D23 3.14002 0.00002 0.00168 0.00026 0.00194 -3.14123 D24 2.01265 -0.00005 -0.01672 0.00193 -0.01478 1.99787 D25 -0.10763 0.00015 -0.01596 0.00420 -0.01175 -0.11938 D26 -2.17047 -0.00012 -0.01717 0.00244 -0.01474 -2.18520 D27 -1.11419 -0.00008 -0.01314 -0.00174 -0.01488 -1.12907 D28 3.04871 0.00012 -0.01238 0.00053 -0.01184 3.03687 D29 0.98588 -0.00015 -0.01359 -0.00123 -0.01484 0.97104 Item Value Threshold Converged? Maximum Force 0.001054 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.034352 0.001800 NO RMS Displacement 0.012883 0.001200 NO Predicted change in Energy=-1.703352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041608 -0.356462 -0.991843 2 1 0 -0.742165 -1.109119 -0.988489 3 1 0 0.740961 -0.644423 -1.773482 4 6 0 0.763666 -0.399219 0.337206 5 6 0 0.884281 0.586763 1.201085 6 1 0 1.209354 -1.351640 0.569156 7 1 0 1.416500 0.455385 2.123963 8 1 0 0.463588 1.559484 1.035404 9 6 0 -2.541017 1.076275 -2.917296 10 1 0 -2.963830 1.017526 -3.902106 11 1 0 -3.231421 1.245690 -2.111405 12 6 0 -1.247902 0.950879 -2.708643 13 6 0 -0.585948 1.006614 -1.352978 14 1 0 -0.586987 0.782124 -3.542057 15 1 0 -1.313628 1.283596 -0.598914 16 1 0 0.192424 1.763788 -1.359993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086648 0.000000 3 H 1.087646 1.741212 0.000000 4 C 1.513132 2.128133 2.125004 0.000000 5 C 2.531542 3.211787 3.222484 1.316433 0.000000 6 H 2.188773 2.508685 2.491485 1.076821 2.064561 7 H 3.501095 4.098153 4.105607 2.085435 1.073415 8 H 2.821108 3.559695 3.581059 2.100962 1.072669 9 C 3.525628 3.425217 3.878207 4.867216 5.378973 10 H 4.403423 4.236459 4.584604 5.820065 6.405941 11 H 3.812221 3.605893 4.412090 4.966099 5.324075 12 C 2.513838 2.730987 2.715712 3.891833 4.468194 13 C 1.543445 2.152576 2.159499 2.579640 2.976757 14 H 2.862709 3.181445 2.631795 4.274169 4.969929 15 H 2.163527 2.490668 3.052573 2.832550 2.925129 16 H 2.157254 3.043858 2.504266 2.808096 2.902271 6 7 8 9 10 6 H 0.000000 7 H 2.392838 0.000000 8 H 3.041084 1.819899 0.000000 9 C 5.667045 6.439078 4.988485 0.000000 10 H 6.559009 7.471064 6.034892 1.073347 0.000000 11 H 5.801035 6.337672 4.863535 1.074625 1.824904 12 C 4.699326 5.540634 4.161429 1.315829 2.091221 13 C 3.532572 4.050033 2.666751 2.504843 3.486043 14 H 4.968084 6.018679 4.760373 2.072458 2.415457 15 H 3.830704 3.943804 2.430146 2.631418 3.702032 16 H 3.802848 3.917682 2.419339 3.220181 4.120823 11 12 13 14 15 11 H 0.000000 12 C 2.092356 0.000000 13 C 2.762408 1.509675 0.000000 14 H 3.042152 1.076971 2.200560 0.000000 15 H 2.442744 2.136815 1.083904 3.072714 0.000000 16 H 3.543411 2.134061 1.085921 2.516456 1.754428 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 -0.531184 0.816900 0.081576 2 1 0 -0.206283 1.230007 1.032673 3 1 0 -0.418643 1.611064 -0.653007 4 6 0 -1.998294 0.460202 0.181176 5 6 0 -2.534377 -0.729043 0.004239 6 1 0 -2.640245 1.288827 0.427801 7 1 0 -3.592468 -0.881877 0.100707 8 1 0 -1.954328 -1.597573 -0.240336 9 6 0 2.809983 -0.263421 0.397122 10 1 0 3.810258 0.109333 0.284965 11 1 0 2.649518 -0.965586 1.194640 12 6 0 1.834467 0.116186 -0.400169 13 6 0 0.403586 -0.352951 -0.292425 14 1 0 2.034156 0.821800 -1.188902 15 1 0 0.327253 -1.133459 0.455792 16 1 0 0.085700 -0.769770 -1.243444 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5152097 1.5439235 1.4535154 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 215.4032167457 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 0.000229 0.000475 Ang= 0.06 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=4722622. 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) = -231.690967659 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000080412 -0.000097652 0.000164962 2 1 0.000005507 0.000011351 -0.000014375 3 1 0.000013084 0.000076536 -0.000027177 4 6 -0.000085341 -0.000077580 0.000026941 5 6 -0.000020471 -0.000012522 0.000045893 6 1 0.000039449 0.000013869 0.000016125 7 1 0.000033342 0.000018092 -0.000017134 8 1 0.000082839 0.000007064 -0.000021925 9 6 -0.000275258 0.000011283 -0.000136865 10 1 -0.000063831 -0.000016900 -0.000002964 11 1 0.000016413 -0.000004331 -0.000012266 12 6 0.000209144 0.000192602 0.000022340 13 6 -0.000045712 -0.000014438 -0.000024289 14 1 0.000013991 -0.000036400 0.000060971 15 1 -0.000005704 -0.000038886 -0.000070427 16 1 0.000002134 -0.000032088 -0.000009810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275258 RMS 0.000075653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000340275 RMS 0.000071320 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 6 7 8 DE= -1.44D-05 DEPred=-1.70D-05 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 3.5450D+00 1.6683D-01 Trust test= 8.46D-01 RLast= 5.56D-02 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00304 0.00574 0.01730 0.01777 Eigenvalues --- 0.03171 0.03204 0.03224 0.03298 0.03821 Eigenvalues --- 0.04344 0.05383 0.05491 0.08822 0.09759 Eigenvalues --- 0.12595 0.13104 0.14596 0.15994 0.16001 Eigenvalues --- 0.16032 0.16092 0.18312 0.18850 0.21630 Eigenvalues --- 0.22756 0.25633 0.28099 0.32531 0.33572 Eigenvalues --- 0.35177 0.35247 0.35407 0.35523 0.36386 Eigenvalues --- 0.36527 0.36739 0.36818 0.36913 0.39003 Eigenvalues --- 0.63042 0.73119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-8.01138280D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77313 0.30570 -0.07883 Iteration 1 RMS(Cart)= 0.00616145 RMS(Int)= 0.00000988 Iteration 2 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05347 -0.00001 0.00003 -0.00007 -0.00005 2.05342 R2 2.05535 0.00001 -0.00002 0.00003 0.00001 2.05536 R3 2.85940 0.00007 0.00001 0.00010 0.00011 2.85952 R4 2.91669 0.00015 -0.00022 0.00070 0.00049 2.91718 R5 2.48770 0.00002 -0.00001 0.00001 0.00001 2.48771 R6 2.03490 0.00001 0.00001 0.00001 0.00002 2.03492 R7 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R8 2.02705 -0.00002 0.00003 -0.00007 -0.00004 2.02701 R9 2.02833 0.00003 -0.00006 0.00014 0.00008 2.02841 R10 2.03075 -0.00002 0.00012 -0.00021 -0.00009 2.03065 R11 2.48656 0.00034 0.00013 0.00010 0.00023 2.48679 R12 2.85287 0.00010 0.00008 0.00009 0.00017 2.85304 R13 2.03518 -0.00003 0.00006 -0.00009 -0.00003 2.03515 R14 2.04828 -0.00006 -0.00004 -0.00005 -0.00009 2.04819 R15 2.05209 -0.00002 0.00000 -0.00004 -0.00004 2.05206 A1 1.85732 0.00004 0.00006 0.00006 0.00012 1.85743 A2 1.89854 -0.00001 0.00013 0.00015 0.00028 1.89882 A3 1.89563 -0.00008 0.00009 -0.00028 -0.00019 1.89545 A4 1.89326 -0.00006 -0.00015 -0.00017 -0.00032 1.89294 A5 1.90404 -0.00008 0.00008 -0.00063 -0.00054 1.90349 A6 2.00920 0.00018 -0.00019 0.00081 0.00062 2.00982 A7 2.21299 0.00006 -0.00010 0.00028 0.00018 2.21317 A8 1.99511 0.00000 0.00003 0.00003 0.00006 1.99517 A9 2.07508 -0.00007 0.00007 -0.00031 -0.00024 2.07484 A10 2.11526 0.00000 0.00002 -0.00005 -0.00003 2.11523 A11 2.14349 0.00001 -0.00007 0.00016 0.00009 2.14358 A12 2.02444 -0.00001 0.00004 -0.00010 -0.00006 2.02438 A13 2.03043 -0.00003 -0.00010 0.00004 -0.00006 2.03037 A14 2.12633 0.00008 0.00026 -0.00021 0.00006 2.12638 A15 2.12642 -0.00004 -0.00016 0.00017 0.00001 2.12643 A16 2.17704 0.00012 0.00058 -0.00052 0.00005 2.17709 A17 2.08899 -0.00001 -0.00043 0.00063 0.00020 2.08918 A18 2.01707 -0.00011 -0.00016 -0.00010 -0.00026 2.01681 A19 1.93455 0.00017 0.00049 -0.00011 0.00037 1.93492 A20 1.91332 -0.00003 0.00012 -0.00017 -0.00005 1.91327 A21 1.90271 -0.00006 -0.00018 -0.00012 -0.00030 1.90241 A22 1.91748 -0.00006 -0.00005 0.00017 0.00011 1.91760 A23 1.91159 -0.00006 -0.00037 0.00016 -0.00021 1.91137 A24 1.88339 0.00004 0.00000 0.00008 0.00007 1.88346 D1 -2.11115 -0.00007 0.00107 -0.00795 -0.00687 -2.11802 D2 1.02581 -0.00001 0.00182 -0.00640 -0.00457 1.02124 D3 2.15859 -0.00008 0.00102 -0.00801 -0.00699 2.15161 D4 -0.98763 -0.00003 0.00177 -0.00646 -0.00469 -0.99232 D5 0.02026 -0.00006 0.00116 -0.00763 -0.00646 0.01380 D6 -3.12596 0.00000 0.00191 -0.00608 -0.00417 -3.13012 D7 -1.03442 0.00000 -0.00553 -0.00001 -0.00555 -1.03996 D8 1.08528 0.00001 -0.00520 0.00001 -0.00519 1.08008 D9 -3.13981 0.00001 -0.00525 -0.00007 -0.00532 3.13806 D10 0.98324 -0.00004 -0.00537 -0.00043 -0.00580 0.97744 D11 3.10294 -0.00002 -0.00504 -0.00041 -0.00545 3.09749 D12 -1.12215 -0.00002 -0.00509 -0.00048 -0.00557 -1.12772 D13 3.11579 -0.00005 -0.00564 -0.00056 -0.00620 3.10959 D14 -1.04770 -0.00004 -0.00531 -0.00054 -0.00585 -1.05355 D15 1.01040 -0.00004 -0.00536 -0.00062 -0.00597 1.00442 D16 3.13777 0.00007 0.00037 0.00169 0.00207 3.13984 D17 -0.00195 -0.00004 -0.00061 0.00046 -0.00014 -0.00210 D18 0.00100 0.00001 -0.00040 0.00008 -0.00033 0.00067 D19 -3.13873 -0.00010 -0.00138 -0.00115 -0.00254 -3.14126 D20 -3.12887 0.00004 0.00092 0.00014 0.00107 -3.12780 D21 -0.00249 0.00000 -0.00034 0.00018 -0.00016 -0.00265 D22 0.01558 0.00002 0.00138 -0.00095 0.00043 0.01601 D23 -3.14123 -0.00002 0.00012 -0.00091 -0.00079 3.14116 D24 1.99787 0.00000 -0.00224 0.00329 0.00105 1.99892 D25 -0.11938 -0.00003 -0.00268 0.00347 0.00080 -0.11858 D26 -2.18520 -0.00001 -0.00240 0.00318 0.00078 -2.18443 D27 -1.12907 0.00003 -0.00102 0.00326 0.00223 -1.12684 D28 3.03687 0.00000 -0.00146 0.00343 0.00198 3.03884 D29 0.97104 0.00002 -0.00118 0.00314 0.00195 0.97300 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.019918 0.001800 NO RMS Displacement 0.006160 0.001200 NO Predicted change in Energy=-2.162274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038795 -0.356869 -0.989687 2 1 0 -0.744077 -1.110426 -0.985949 3 1 0 0.737467 -0.643181 -1.772546 4 6 0 0.763197 -0.399883 0.338145 5 6 0 0.890276 0.587439 1.199569 6 1 0 1.206720 -1.353209 0.570579 7 1 0 1.425268 0.456063 2.120843 8 1 0 0.474129 1.561861 1.032545 9 6 0 -2.540314 1.076393 -2.921544 10 1 0 -2.959360 1.018542 -3.908061 11 1 0 -3.234054 1.243082 -2.118020 12 6 0 -1.247715 0.952441 -2.708127 13 6 0 -0.591051 1.005741 -1.349695 14 1 0 -0.583258 0.785685 -3.539103 15 1 0 -1.322122 1.278881 -0.597579 16 1 0 0.185583 1.764699 -1.351764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086623 0.000000 3 H 1.087652 1.741272 0.000000 4 C 1.513190 2.128372 2.124823 0.000000 5 C 2.531715 3.214085 3.220442 1.316437 0.000000 6 H 2.188874 2.507455 2.492905 1.076833 2.064432 7 H 3.501223 4.100256 4.103643 2.085424 1.073416 8 H 2.821429 3.563630 3.577722 2.100998 1.072648 9 C 3.526771 3.428582 3.875691 4.870128 5.384385 10 H 4.404270 4.240132 4.581296 5.822338 6.410416 11 H 3.813729 3.608403 4.410252 4.970925 5.333514 12 C 2.514446 2.734040 2.713350 3.892598 4.469264 13 C 1.543703 2.152647 2.159330 2.580420 2.977928 14 H 2.862150 3.184289 2.628058 4.272184 4.966449 15 H 2.163683 2.488726 3.052339 2.835909 2.933008 16 H 2.157243 3.043753 2.505897 2.806216 2.896866 6 7 8 9 10 6 H 0.000000 7 H 2.392603 0.000000 8 H 3.041009 1.819848 0.000000 9 C 5.669052 6.444867 4.995734 0.000000 10 H 6.560460 7.475896 6.040995 1.073388 0.000000 11 H 5.804289 6.347963 4.876300 1.074575 1.824862 12 C 4.700020 5.541677 4.162783 1.315950 2.091396 13 C 3.533281 4.051212 2.668135 2.505060 3.486300 14 H 4.966726 6.014799 4.756099 2.072670 2.415825 15 H 3.832432 3.951581 2.442109 2.631693 3.702380 16 H 3.802562 3.912588 2.410255 3.220014 4.120931 11 12 13 14 15 11 H 0.000000 12 C 2.092426 0.000000 13 C 2.762629 1.509764 0.000000 14 H 3.042271 1.076954 2.200453 0.000000 15 H 2.443053 2.136940 1.083858 3.072739 0.000000 16 H 3.543043 2.133970 1.085902 2.516751 1.754419 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 -0.531219 0.816093 0.079887 2 1 0 -0.207057 1.235852 1.028291 3 1 0 -0.417267 1.604722 -0.660428 4 6 0 -1.998836 0.461367 0.179959 5 6 0 -2.536730 -0.727192 0.003877 6 1 0 -2.639972 1.291401 0.424001 7 1 0 -3.595251 -0.877988 0.098820 8 1 0 -1.958131 -1.596748 -0.240399 9 6 0 2.812951 -0.258742 0.395115 10 1 0 3.812356 0.114415 0.276347 11 1 0 2.656076 -0.953595 1.199653 12 6 0 1.834124 0.112453 -0.402278 13 6 0 0.403926 -0.356725 -0.284830 14 1 0 2.029898 0.811452 -1.197829 15 1 0 0.330658 -1.129471 0.471638 16 1 0 0.083390 -0.783564 -1.230477 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5493891 1.5421581 1.4520594 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 215.3729802787 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002746 -0.000123 0.000007 Ang= 0.32 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690969710 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -0.000005584 -0.000041140 0.000055231 2 1 0.000019900 -0.000003702 -0.000022222 3 1 0.000027252 0.000024226 -0.000019305 4 6 -0.000020498 0.000015845 -0.000028421 5 6 0.000074348 0.000023109 -0.000022233 6 1 -0.000049019 -0.000016250 0.000020973 7 1 -0.000007215 0.000001269 0.000005000 8 1 -0.000027498 -0.000009709 0.000011883 9 6 -0.000108577 -0.000039830 -0.000157184 10 1 -0.000033298 0.000022328 0.000016462 11 1 0.000001618 0.000010595 0.000018308 12 6 0.000069027 0.000023971 0.000100859 13 6 0.000059327 -0.000008926 0.000049137 14 1 0.000001602 0.000009217 0.000030173 15 1 0.000003012 -0.000006799 -0.000009660 16 1 -0.000004397 -0.000004205 -0.000049001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157184 RMS 0.000042109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156972 RMS 0.000030279 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 6 7 8 9 DE= -2.05D-06 DEPred=-2.16D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 3.5450D+00 6.8187D-02 Trust test= 9.48D-01 RLast= 2.27D-02 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00368 0.00406 0.01729 0.01883 Eigenvalues --- 0.03182 0.03201 0.03231 0.03611 0.03925 Eigenvalues --- 0.04328 0.05381 0.05513 0.08915 0.09750 Eigenvalues --- 0.12665 0.13120 0.14575 0.15997 0.16001 Eigenvalues --- 0.16045 0.16107 0.18647 0.19466 0.21907 Eigenvalues --- 0.22753 0.25608 0.28000 0.32544 0.33698 Eigenvalues --- 0.35176 0.35221 0.35421 0.35550 0.36387 Eigenvalues --- 0.36626 0.36741 0.36818 0.36987 0.38952 Eigenvalues --- 0.63031 0.71804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.46522521D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17467 -0.12636 -0.07540 0.02709 Iteration 1 RMS(Cart)= 0.00221396 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05342 -0.00001 -0.00001 -0.00005 -0.00006 2.05336 R2 2.05536 0.00003 0.00001 0.00006 0.00007 2.05543 R3 2.85952 -0.00003 0.00003 -0.00020 -0.00017 2.85935 R4 2.91718 0.00001 0.00011 0.00006 0.00016 2.91734 R5 2.48771 0.00001 0.00001 -0.00001 0.00000 2.48770 R6 2.03492 0.00000 0.00000 0.00001 0.00001 2.03493 R7 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R8 2.02701 0.00000 -0.00002 0.00003 0.00001 2.02702 R9 2.02841 0.00000 0.00002 -0.00003 0.00000 2.02841 R10 2.03065 0.00001 -0.00003 0.00005 0.00001 2.03067 R11 2.48679 0.00016 0.00005 0.00016 0.00020 2.48699 R12 2.85304 0.00002 0.00005 -0.00006 -0.00001 2.85303 R13 2.03515 -0.00002 -0.00004 0.00005 0.00001 2.03516 R14 2.04819 -0.00001 -0.00001 -0.00001 -0.00003 2.04817 R15 2.05206 -0.00001 0.00000 -0.00002 -0.00002 2.05203 A1 1.85743 0.00000 0.00000 0.00013 0.00012 1.85756 A2 1.89882 0.00001 0.00001 0.00017 0.00018 1.89900 A3 1.89545 0.00000 -0.00004 0.00001 -0.00003 1.89541 A4 1.89294 0.00001 -0.00003 0.00002 -0.00001 1.89293 A5 1.90349 0.00000 -0.00012 -0.00001 -0.00013 1.90336 A6 2.00982 -0.00002 0.00017 -0.00028 -0.00011 2.00972 A7 2.21317 0.00001 0.00008 -0.00008 0.00000 2.21317 A8 1.99517 -0.00001 0.00000 -0.00003 -0.00003 1.99514 A9 2.07484 0.00000 -0.00008 0.00011 0.00004 2.07488 A10 2.11523 0.00001 0.00000 0.00003 0.00002 2.11525 A11 2.14358 -0.00001 0.00003 -0.00005 -0.00002 2.14356 A12 2.02438 0.00000 -0.00002 0.00002 0.00000 2.02437 A13 2.03037 -0.00002 -0.00001 -0.00007 -0.00007 2.03029 A14 2.12638 0.00006 0.00005 0.00011 0.00016 2.12655 A15 2.12643 -0.00004 -0.00004 -0.00005 -0.00009 2.12634 A16 2.17709 0.00011 -0.00004 0.00046 0.00042 2.17751 A17 2.08918 -0.00003 0.00007 -0.00009 -0.00001 2.08917 A18 2.01681 -0.00007 -0.00003 -0.00038 -0.00041 2.01640 A19 1.93492 0.00004 0.00004 -0.00002 0.00002 1.93495 A20 1.91327 -0.00001 0.00000 -0.00008 -0.00008 1.91319 A21 1.90241 0.00001 0.00000 0.00004 0.00005 1.90245 A22 1.91760 -0.00001 -0.00006 0.00026 0.00021 1.91781 A23 1.91137 -0.00004 -0.00003 -0.00029 -0.00032 1.91105 A24 1.88346 0.00002 0.00005 0.00008 0.00013 1.88359 D1 -2.11802 -0.00001 -0.00145 -0.00397 -0.00542 -2.12345 D2 1.02124 -0.00002 -0.00122 -0.00417 -0.00539 1.01585 D3 2.15161 -0.00002 -0.00144 -0.00422 -0.00566 2.14595 D4 -0.99232 -0.00003 -0.00121 -0.00442 -0.00562 -0.99794 D5 0.01380 -0.00002 -0.00137 -0.00403 -0.00540 0.00840 D6 -3.13012 -0.00002 -0.00114 -0.00423 -0.00537 -3.13549 D7 -1.03996 0.00000 0.00053 0.00089 0.00142 -1.03854 D8 1.08008 0.00000 0.00048 0.00116 0.00164 1.08172 D9 3.13806 0.00002 0.00054 0.00124 0.00178 3.13984 D10 0.97744 0.00000 0.00044 0.00104 0.00148 0.97892 D11 3.09749 0.00000 0.00039 0.00131 0.00170 3.09919 D12 -1.12772 0.00002 0.00045 0.00139 0.00184 -1.12588 D13 3.10959 0.00000 0.00043 0.00086 0.00129 3.11087 D14 -1.05355 0.00000 0.00038 0.00112 0.00150 -1.05205 D15 1.00442 0.00002 0.00044 0.00120 0.00164 1.00607 D16 3.13984 -0.00001 0.00028 -0.00031 -0.00002 3.13982 D17 -0.00210 0.00002 0.00013 0.00055 0.00068 -0.00142 D18 0.00067 0.00000 0.00004 -0.00010 -0.00006 0.00061 D19 -3.14126 0.00003 -0.00011 0.00075 0.00064 -3.14062 D20 -3.12780 -0.00002 -0.00020 -0.00006 -0.00026 -3.12806 D21 -0.00265 -0.00001 0.00002 -0.00036 -0.00035 -0.00300 D22 0.01601 0.00001 -0.00045 0.00088 0.00043 0.01644 D23 3.14116 0.00001 -0.00024 0.00058 0.00034 3.14150 D24 1.99892 0.00000 0.00139 -0.00142 -0.00003 1.99889 D25 -0.11858 0.00000 0.00141 -0.00148 -0.00008 -0.11866 D26 -2.18443 0.00001 0.00140 -0.00157 -0.00017 -2.18460 D27 -1.12684 -0.00001 0.00118 -0.00113 0.00005 -1.12679 D28 3.03884 -0.00001 0.00120 -0.00120 0.00000 3.03884 D29 0.97300 0.00000 0.00119 -0.00128 -0.00009 0.97291 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.009164 0.001800 NO RMS Displacement 0.002214 0.001200 NO Predicted change in Energy=-4.463091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039319 -0.356733 -0.989905 2 1 0 -0.742720 -1.111114 -0.988151 3 1 0 0.739410 -0.641183 -1.772226 4 6 0 0.762038 -0.400338 0.338723 5 6 0 0.891725 0.587833 1.198784 6 1 0 1.201870 -1.354913 0.573058 7 1 0 1.425187 0.455950 2.120873 8 1 0 0.478759 1.563324 1.030064 9 6 0 -2.540766 1.075769 -2.921706 10 1 0 -2.959383 1.018433 -3.908433 11 1 0 -3.234953 1.241770 -2.118415 12 6 0 -1.248069 0.952759 -2.707678 13 6 0 -0.591586 1.005688 -1.349148 14 1 0 -0.583062 0.786987 -3.538415 15 1 0 -1.322765 1.277813 -0.596789 16 1 0 0.184476 1.765213 -1.351027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086590 0.000000 3 H 1.087688 1.741355 0.000000 4 C 1.513102 2.128401 2.124764 0.000000 5 C 2.531632 3.215667 3.218786 1.316437 0.000000 6 H 2.188777 2.505642 2.494722 1.076838 2.064457 7 H 3.501147 4.101408 4.102464 2.085439 1.073417 8 H 2.821347 3.566205 3.574999 2.100992 1.072655 9 C 3.527146 3.428421 3.876698 4.870093 5.385028 10 H 4.404668 4.239884 4.582442 5.822389 6.410937 11 H 3.814394 3.608987 4.411453 4.970913 5.334877 12 C 2.514533 2.733445 2.713999 3.892552 4.469042 13 C 1.543790 2.152676 2.159335 2.580332 2.977713 14 H 2.861879 3.183100 2.628312 4.272146 4.965452 15 H 2.163689 2.489294 3.052337 2.835097 2.933278 16 H 2.157344 3.043786 2.505215 2.806856 2.896198 6 7 8 9 10 6 H 0.000000 7 H 2.392661 0.000000 8 H 3.041027 1.819854 0.000000 9 C 5.668238 6.445198 4.997172 0.000000 10 H 6.559921 7.476188 6.042059 1.073386 0.000000 11 H 5.802774 6.348699 4.879341 1.074583 1.824825 12 C 4.700083 5.541483 4.162384 1.316057 2.091583 13 C 3.533242 4.051004 2.667817 2.505425 3.486626 14 H 4.967689 6.014166 4.754067 2.072759 2.416067 15 H 3.830609 3.951252 2.444106 2.632411 3.703077 16 H 3.804258 3.912496 2.407686 3.220142 4.120905 11 12 13 14 15 11 H 0.000000 12 C 2.092478 0.000000 13 C 2.763131 1.509760 0.000000 14 H 3.042327 1.076958 2.200180 0.000000 15 H 2.443994 2.137075 1.083844 3.072658 0.000000 16 H 3.543356 2.133722 1.085889 2.516090 1.754482 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 -0.531332 0.816357 0.077995 2 1 0 -0.206181 1.239496 1.024520 3 1 0 -0.418408 1.602339 -0.665339 4 6 0 -1.998630 0.461465 0.180786 5 6 0 -2.536926 -0.726772 0.003767 6 1 0 -2.639182 1.291082 0.427786 7 1 0 -3.595222 -0.877776 0.100882 8 1 0 -1.958794 -1.595991 -0.242833 9 6 0 2.813296 -0.257588 0.395579 10 1 0 3.812681 0.115154 0.275374 11 1 0 2.656864 -0.950553 1.201840 12 6 0 1.834001 0.111243 -0.402514 13 6 0 0.403787 -0.357529 -0.283709 14 1 0 2.029325 0.808144 -1.200019 15 1 0 0.330318 -1.128305 0.474726 16 1 0 0.083422 -0.786650 -1.228366 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5507743 1.5420003 1.4520295 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 215.3700736121 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000781 -0.000027 0.000005 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970382 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 -0.000024068 0.000031289 -0.000012987 2 1 0.000017235 -0.000008090 -0.000008845 3 1 0.000007167 0.000001790 -0.000012801 4 6 -0.000013708 -0.000003127 0.000011749 5 6 0.000019137 0.000009305 0.000010680 6 1 -0.000018640 -0.000001642 0.000011260 7 1 0.000006562 0.000003981 -0.000004506 8 1 -0.000003731 -0.000009101 0.000005524 9 6 0.000029713 0.000013674 -0.000072751 10 1 -0.000011378 0.000001537 0.000012868 11 1 0.000001267 -0.000011659 0.000021159 12 6 -0.000020771 -0.000008820 0.000027881 13 6 0.000034967 -0.000029950 0.000034030 14 1 -0.000018209 0.000008026 0.000006729 15 1 -0.000003299 -0.000001327 -0.000004315 16 1 -0.000002244 0.000004115 -0.000025674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072751 RMS 0.000018783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000031121 RMS 0.000011493 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 6 7 8 9 10 DE= -6.72D-07 DEPred=-4.46D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.43D-02 DXMaxT set to 2.11D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00217 0.00411 0.01738 0.01883 Eigenvalues --- 0.03182 0.03193 0.03312 0.03631 0.03914 Eigenvalues --- 0.04358 0.05416 0.05491 0.08926 0.09788 Eigenvalues --- 0.12599 0.13144 0.14545 0.15998 0.16002 Eigenvalues --- 0.16050 0.16115 0.18830 0.19497 0.21804 Eigenvalues --- 0.22753 0.25612 0.28569 0.32583 0.33854 Eigenvalues --- 0.35159 0.35203 0.35397 0.35555 0.36389 Eigenvalues --- 0.36635 0.36750 0.36818 0.37018 0.38872 Eigenvalues --- 0.63126 0.73545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.28818504D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45417 -0.34826 -0.05468 -0.07384 0.02261 Iteration 1 RMS(Cart)= 0.00188485 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05336 -0.00001 -0.00004 -0.00002 -0.00005 2.05330 R2 2.05543 0.00001 0.00004 0.00003 0.00007 2.05550 R3 2.85935 0.00003 -0.00006 0.00009 0.00003 2.85938 R4 2.91734 -0.00003 0.00016 -0.00019 -0.00003 2.91731 R5 2.48770 0.00001 0.00000 0.00001 0.00002 2.48772 R6 2.03493 0.00000 0.00000 -0.00001 -0.00001 2.03492 R7 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R8 2.02702 -0.00001 -0.00001 -0.00001 -0.00002 2.02701 R9 2.02841 -0.00001 0.00002 -0.00005 -0.00003 2.02838 R10 2.03067 0.00001 -0.00003 0.00007 0.00004 2.03071 R11 2.48699 -0.00001 0.00010 -0.00011 0.00000 2.48699 R12 2.85303 0.00001 0.00001 0.00000 0.00001 2.85305 R13 2.03516 -0.00002 -0.00002 0.00000 -0.00003 2.03513 R14 2.04817 0.00000 -0.00002 0.00000 -0.00001 2.04816 R15 2.05203 0.00000 -0.00001 0.00001 0.00000 2.05203 A1 1.85756 0.00000 0.00005 -0.00010 -0.00005 1.85751 A2 1.89900 -0.00001 0.00008 -0.00010 -0.00002 1.89898 A3 1.89541 0.00000 -0.00005 0.00005 0.00000 1.89542 A4 1.89293 0.00001 -0.00001 0.00008 0.00007 1.89300 A5 1.90336 0.00000 -0.00014 0.00008 -0.00006 1.90330 A6 2.00972 0.00001 0.00007 -0.00003 0.00004 2.00976 A7 2.21317 0.00002 0.00005 0.00008 0.00013 2.21330 A8 1.99514 -0.00001 -0.00002 -0.00003 -0.00005 1.99509 A9 2.07488 -0.00001 -0.00003 -0.00004 -0.00008 2.07480 A10 2.11525 0.00000 0.00001 0.00000 0.00001 2.11526 A11 2.14356 0.00000 0.00001 -0.00001 0.00001 2.14356 A12 2.02437 0.00000 -0.00002 0.00001 -0.00001 2.02436 A13 2.03029 0.00000 -0.00003 0.00002 0.00000 2.03029 A14 2.12655 0.00003 0.00006 0.00013 0.00019 2.12673 A15 2.12634 -0.00003 -0.00004 -0.00015 -0.00019 2.12616 A16 2.17751 0.00002 0.00010 0.00000 0.00010 2.17761 A17 2.08917 -0.00002 0.00009 -0.00010 -0.00002 2.08915 A18 2.01640 0.00000 -0.00019 0.00010 -0.00008 2.01632 A19 1.93495 0.00002 -0.00002 0.00005 0.00003 1.93497 A20 1.91319 -0.00001 -0.00005 -0.00003 -0.00008 1.91311 A21 1.90245 0.00001 0.00004 0.00011 0.00015 1.90260 A22 1.91781 -0.00001 0.00008 -0.00004 0.00003 1.91784 A23 1.91105 -0.00002 -0.00012 -0.00013 -0.00025 1.91080 A24 1.88359 0.00001 0.00009 0.00004 0.00013 1.88372 D1 -2.12345 -0.00001 -0.00344 -0.00098 -0.00442 -2.12787 D2 1.01585 -0.00001 -0.00336 -0.00067 -0.00403 1.01182 D3 2.14595 -0.00001 -0.00354 -0.00085 -0.00440 2.14155 D4 -0.99794 0.00000 -0.00346 -0.00054 -0.00400 -1.00194 D5 0.00840 -0.00001 -0.00340 -0.00101 -0.00441 0.00399 D6 -3.13549 -0.00001 -0.00331 -0.00070 -0.00401 -3.13950 D7 -1.03854 0.00000 0.00146 0.00045 0.00191 -1.03664 D8 1.08172 0.00000 0.00150 0.00042 0.00192 1.08364 D9 3.13984 0.00001 0.00160 0.00051 0.00211 -3.14124 D10 0.97892 0.00000 0.00141 0.00041 0.00182 0.98074 D11 3.09919 0.00000 0.00146 0.00037 0.00183 3.10102 D12 -1.12588 0.00001 0.00155 0.00047 0.00202 -1.12386 D13 3.11087 0.00001 0.00134 0.00056 0.00190 3.11278 D14 -1.05205 0.00000 0.00139 0.00052 0.00191 -1.05014 D15 1.00607 0.00001 0.00148 0.00062 0.00210 1.00817 D16 3.13982 0.00001 0.00012 0.00052 0.00065 3.14046 D17 -0.00142 0.00001 0.00044 0.00003 0.00047 -0.00095 D18 0.00061 0.00001 0.00003 0.00020 0.00023 0.00085 D19 -3.14062 0.00001 0.00035 -0.00030 0.00005 -3.14057 D20 -3.12806 0.00000 -0.00030 0.00032 0.00002 -3.12805 D21 -0.00300 0.00000 -0.00011 0.00029 0.00018 -0.00282 D22 0.01644 -0.00001 -0.00018 -0.00023 -0.00041 0.01603 D23 3.14150 -0.00001 0.00001 -0.00026 -0.00025 3.14126 D24 1.99889 0.00000 0.00094 -0.00153 -0.00058 1.99831 D25 -0.11866 0.00000 0.00098 -0.00150 -0.00052 -0.11918 D26 -2.18460 0.00001 0.00090 -0.00144 -0.00054 -2.18514 D27 -1.12679 -0.00001 0.00076 -0.00150 -0.00074 -1.12753 D28 3.03884 -0.00001 0.00079 -0.00147 -0.00068 3.03816 D29 0.97291 0.00000 0.00071 -0.00141 -0.00070 0.97220 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008321 0.001800 NO RMS Displacement 0.001885 0.001200 NO Predicted change in Energy=-1.873844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039852 -0.356336 -0.990296 2 1 0 -0.741605 -1.111281 -0.990412 3 1 0 0.741266 -0.639535 -1.771936 4 6 0 0.760647 -0.400702 0.339370 5 6 0 0.892375 0.587942 1.198594 6 1 0 1.197467 -1.356298 0.575159 7 1 0 1.424702 0.455474 2.121252 8 1 0 0.482408 1.564452 1.028525 9 6 0 -2.541084 1.075103 -2.921445 10 1 0 -2.959952 1.017853 -3.908055 11 1 0 -3.235215 1.239831 -2.117814 12 6 0 -1.248262 0.953061 -2.707622 13 6 0 -0.591521 1.005938 -1.349207 14 1 0 -0.583227 0.788335 -3.538524 15 1 0 -1.322609 1.277658 -0.596624 16 1 0 0.184240 1.765767 -1.351358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086562 0.000000 3 H 1.087724 1.741330 0.000000 4 C 1.513119 2.128381 2.124860 0.000000 5 C 2.531738 3.216985 3.217698 1.316447 0.000000 6 H 2.188755 2.504206 2.496142 1.076834 2.064418 7 H 3.501226 4.102446 4.101590 2.085452 1.073415 8 H 2.821511 3.568453 3.573115 2.100995 1.072645 9 C 3.526980 3.427432 3.877523 4.869533 5.385228 10 H 4.404604 4.238740 4.583553 5.822008 6.411170 11 H 3.813805 3.607887 4.411808 4.969509 5.334839 12 C 2.514551 2.732585 2.714792 3.892629 4.469246 13 C 1.543775 2.152644 2.159306 2.580366 2.977911 14 H 2.862161 3.182216 2.629435 4.272923 4.965666 15 H 2.163612 2.489913 3.052306 2.834244 2.933372 16 H 2.157438 3.043826 2.504525 2.807916 2.896718 6 7 8 9 10 6 H 0.000000 7 H 2.392605 0.000000 8 H 3.040992 1.819836 0.000000 9 C 5.666985 6.445169 4.998323 0.000000 10 H 6.558959 7.476230 6.043049 1.073372 0.000000 11 H 5.800057 6.348206 4.881142 1.074605 1.824831 12 C 4.700148 5.541693 4.162669 1.316056 2.091679 13 C 3.533246 4.051204 2.668121 2.505497 3.486734 14 H 4.969176 6.014619 4.753512 2.072735 2.416207 15 H 3.829046 3.951021 2.445700 2.632584 3.703237 16 H 3.805968 3.913392 2.406922 3.220184 4.120925 11 12 13 14 15 11 H 0.000000 12 C 2.092389 0.000000 13 C 2.763074 1.509767 0.000000 14 H 3.042254 1.076942 2.200120 0.000000 15 H 2.444076 2.137102 1.083837 3.072604 0.000000 16 H 3.543548 2.133544 1.085887 2.515567 1.754556 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 -0.531236 0.816502 0.076296 2 1 0 -0.205070 1.242105 1.021332 3 1 0 -0.419350 1.600678 -0.669153 4 6 0 -1.998328 0.461477 0.181777 5 6 0 -2.537225 -0.726372 0.003914 6 1 0 -2.638287 1.290790 0.431306 7 1 0 -3.595389 -0.877266 0.102605 8 1 0 -1.959761 -1.595331 -0.245110 9 6 0 2.813130 -0.256969 0.396403 10 1 0 3.812621 0.115377 0.275975 11 1 0 2.656116 -0.948111 1.204144 12 6 0 1.834120 0.110380 -0.402720 13 6 0 0.403793 -0.357992 -0.283600 14 1 0 2.029794 0.805604 -1.201582 15 1 0 0.329978 -1.127681 0.475896 16 1 0 0.083829 -0.788324 -1.227839 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490377 1.5419181 1.4521214 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 215.3685156637 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti4attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000523 0.000001 0.000033 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970559 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 -0.000024654 0.000029552 -0.000015754 2 1 0.000000671 -0.000006480 0.000000545 3 1 0.000004244 -0.000006015 0.000007585 4 6 0.000017813 0.000002805 0.000003476 5 6 0.000010980 0.000003514 -0.000011419 6 1 -0.000005149 -0.000002758 0.000001812 7 1 -0.000007096 -0.000003910 0.000002735 8 1 -0.000007089 0.000000249 0.000001092 9 6 0.000014423 -0.000015356 -0.000002296 10 1 0.000001081 0.000005635 0.000001263 11 1 -0.000000138 0.000005415 0.000001827 12 6 -0.000003876 -0.000000519 -0.000006190 13 6 0.000014030 -0.000024080 0.000018251 14 1 -0.000011955 0.000003710 -0.000007605 15 1 -0.000001977 0.000004794 0.000000765 16 1 -0.000001309 0.000003445 0.000003913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029552 RMS 0.000009786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021477 RMS 0.000005886 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 6 7 8 9 10 11 DE= -1.77D-07 DEPred=-1.87D-07 R= 9.47D-01 Trust test= 9.47D-01 RLast= 1.20D-02 DXMaxT set to 2.11D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00215 0.00383 0.01741 0.01882 Eigenvalues --- 0.03182 0.03202 0.03322 0.03776 0.03894 Eigenvalues --- 0.04352 0.05430 0.05509 0.08861 0.09822 Eigenvalues --- 0.12609 0.13166 0.14572 0.15998 0.16002 Eigenvalues --- 0.16053 0.16121 0.18645 0.19737 0.21679 Eigenvalues --- 0.22742 0.25823 0.28534 0.32563 0.34099 Eigenvalues --- 0.35182 0.35231 0.35401 0.35574 0.36389 Eigenvalues --- 0.36577 0.36760 0.36818 0.37092 0.38869 Eigenvalues --- 0.63143 0.73573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.48007782D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90292 0.18273 -0.11218 0.02517 0.00135 Iteration 1 RMS(Cart)= 0.00009314 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 R2 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R3 2.85938 0.00000 -0.00002 0.00004 0.00002 2.85940 R4 2.91731 -0.00002 0.00000 -0.00007 -0.00007 2.91724 R5 2.48772 -0.00001 0.00000 0.00000 0.00000 2.48772 R6 2.03492 0.00000 0.00000 0.00000 0.00000 2.03492 R7 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R8 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 R9 2.02838 0.00000 0.00000 0.00000 -0.00001 2.02837 R10 2.03071 0.00000 0.00000 0.00001 0.00001 2.03072 R11 2.48699 -0.00002 0.00001 -0.00003 -0.00001 2.48697 R12 2.85305 0.00001 0.00000 0.00004 0.00004 2.85308 R13 2.03513 0.00000 0.00000 -0.00001 0.00000 2.03512 R14 2.04816 0.00000 0.00000 0.00000 0.00001 2.04816 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 A1 1.85751 0.00000 0.00001 -0.00003 -0.00002 1.85749 A2 1.89898 0.00000 0.00001 -0.00002 -0.00001 1.89897 A3 1.89542 0.00001 0.00000 0.00004 0.00004 1.89546 A4 1.89300 0.00000 0.00000 -0.00006 -0.00007 1.89294 A5 1.90330 0.00001 0.00001 0.00005 0.00006 1.90336 A6 2.00976 -0.00001 -0.00003 0.00002 -0.00001 2.00975 A7 2.21330 -0.00001 -0.00002 0.00000 -0.00002 2.21328 A8 1.99509 0.00000 0.00000 0.00001 0.00001 1.99509 A9 2.07480 0.00001 0.00002 -0.00001 0.00001 2.07481 A10 2.11526 0.00000 0.00000 -0.00001 -0.00001 2.11525 A11 2.14356 0.00000 -0.00001 0.00001 0.00000 2.14356 A12 2.02436 0.00000 0.00000 0.00001 0.00001 2.02437 A13 2.03029 0.00000 -0.00001 0.00000 0.00000 2.03029 A14 2.12673 0.00000 0.00000 0.00002 0.00002 2.12675 A15 2.12616 0.00000 0.00001 -0.00002 -0.00001 2.12614 A16 2.17761 -0.00001 0.00003 -0.00007 -0.00004 2.17757 A17 2.08915 -0.00001 -0.00001 -0.00003 -0.00004 2.08911 A18 2.01632 0.00002 -0.00002 0.00010 0.00008 2.01640 A19 1.93497 0.00001 0.00000 0.00005 0.00004 1.93502 A20 1.91311 0.00000 0.00000 0.00000 0.00001 1.91312 A21 1.90260 0.00000 0.00000 0.00002 0.00002 1.90262 A22 1.91784 0.00000 0.00001 -0.00005 -0.00004 1.91780 A23 1.91080 0.00000 0.00000 0.00001 0.00001 1.91080 A24 1.88372 0.00000 0.00000 -0.00003 -0.00004 1.88368 D1 -2.12787 0.00000 0.00015 -0.00021 -0.00006 -2.12793 D2 1.01182 0.00000 0.00006 -0.00031 -0.00025 1.01158 D3 2.14155 0.00001 0.00013 -0.00013 0.00000 2.14155 D4 -1.00194 0.00000 0.00004 -0.00023 -0.00019 -1.00213 D5 0.00399 0.00000 0.00014 -0.00016 -0.00002 0.00397 D6 -3.13950 0.00000 0.00005 -0.00026 -0.00021 -3.13971 D7 -1.03664 0.00000 0.00007 -0.00008 -0.00002 -1.03665 D8 1.08364 0.00000 0.00007 -0.00011 -0.00003 1.08360 D9 -3.14124 0.00000 0.00007 -0.00014 -0.00006 -3.14130 D10 0.98074 0.00000 0.00009 -0.00007 0.00002 0.98076 D11 3.10102 0.00000 0.00009 -0.00009 0.00000 3.10102 D12 -1.12386 0.00000 0.00009 -0.00012 -0.00003 -1.12389 D13 3.11278 0.00000 0.00007 -0.00010 -0.00003 3.11275 D14 -1.05014 0.00000 0.00008 -0.00013 -0.00005 -1.05018 D15 1.00817 0.00000 0.00008 -0.00015 -0.00008 1.00810 D16 3.14046 -0.00001 -0.00012 -0.00015 -0.00027 3.14020 D17 -0.00095 0.00000 0.00001 0.00001 0.00002 -0.00093 D18 0.00085 0.00000 -0.00002 -0.00005 -0.00007 0.00078 D19 -3.14057 0.00001 0.00011 0.00011 0.00022 -3.14035 D20 -3.12805 -0.00001 -0.00006 -0.00010 -0.00016 -3.12821 D21 -0.00282 0.00000 -0.00005 -0.00002 -0.00007 -0.00289 D22 0.01603 0.00000 0.00006 -0.00001 0.00005 0.01608 D23 3.14126 0.00001 0.00007 0.00007 0.00014 3.14140 D24 1.99831 0.00000 0.00005 -0.00005 0.00000 1.99830 D25 -0.11918 0.00000 0.00004 -0.00005 -0.00001 -0.11920 D26 -2.18514 0.00000 0.00004 0.00001 0.00005 -2.18509 D27 -1.12753 0.00000 0.00004 -0.00013 -0.00009 -1.12762 D28 3.03816 0.00000 0.00003 -0.00013 -0.00010 3.03806 D29 0.97220 0.00000 0.00003 -0.00006 -0.00004 0.97217 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-8.736978D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5131 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5438 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3164 -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) 1.0726 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3161 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5098 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0838 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4274 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8035 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.5994 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4612 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.0511 -DE/DX = 0.0 ! ! A6 A(4,1,13) 115.1506 -DE/DX = 0.0 ! ! A7 A(1,4,5) 126.8125 -DE/DX = 0.0 ! ! A8 A(1,4,6) 114.3101 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.8773 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.1956 -DE/DX = 0.0 ! ! A11 A(4,5,8) 122.8171 -DE/DX = 0.0 ! ! A12 A(7,5,8) 115.9873 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.3272 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8529 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8198 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.7678 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.6995 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.5266 -DE/DX = 0.0 ! ! A19 A(1,13,12) 110.8658 -DE/DX = 0.0 ! ! A20 A(1,13,15) 109.6131 -DE/DX = 0.0 ! ! A21 A(1,13,16) 109.0109 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.8841 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.4806 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.9292 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -121.918 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 57.9733 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 122.7018 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -57.407 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 0.2286 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -179.8801 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -59.3948 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 62.0878 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -179.9797 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) 56.1925 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 177.6751 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -64.3924 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 178.3489 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -60.1684 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 57.764 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 179.9353 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -0.0545 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) 0.0485 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -179.9413 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.2238 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -0.1616 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.9184 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 179.9807 -DE/DX = 0.0 ! ! D24 D(9,12,13,1) 114.4946 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) -6.8286 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -125.1995 -DE/DX = 0.0 ! ! D27 D(14,12,13,1) -64.6027 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 174.074 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 55.7032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039852 -0.356336 -0.990296 2 1 0 -0.741605 -1.111281 -0.990412 3 1 0 0.741266 -0.639535 -1.771936 4 6 0 0.760647 -0.400702 0.339370 5 6 0 0.892375 0.587942 1.198594 6 1 0 1.197467 -1.356298 0.575159 7 1 0 1.424702 0.455474 2.121252 8 1 0 0.482408 1.564452 1.028525 9 6 0 -2.541084 1.075103 -2.921445 10 1 0 -2.959952 1.017853 -3.908055 11 1 0 -3.235215 1.239831 -2.117814 12 6 0 -1.248262 0.953061 -2.707622 13 6 0 -0.591521 1.005938 -1.349207 14 1 0 -0.583227 0.788335 -3.538524 15 1 0 -1.322609 1.277658 -0.596624 16 1 0 0.184240 1.765767 -1.351358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086562 0.000000 3 H 1.087724 1.741330 0.000000 4 C 1.513119 2.128381 2.124860 0.000000 5 C 2.531738 3.216985 3.217698 1.316447 0.000000 6 H 2.188755 2.504206 2.496142 1.076834 2.064418 7 H 3.501226 4.102446 4.101590 2.085452 1.073415 8 H 2.821511 3.568453 3.573115 2.100995 1.072645 9 C 3.526980 3.427432 3.877523 4.869533 5.385228 10 H 4.404604 4.238740 4.583553 5.822008 6.411170 11 H 3.813805 3.607887 4.411808 4.969509 5.334839 12 C 2.514551 2.732585 2.714792 3.892629 4.469246 13 C 1.543775 2.152644 2.159306 2.580366 2.977911 14 H 2.862161 3.182216 2.629435 4.272923 4.965666 15 H 2.163612 2.489913 3.052306 2.834244 2.933372 16 H 2.157438 3.043826 2.504525 2.807916 2.896718 6 7 8 9 10 6 H 0.000000 7 H 2.392605 0.000000 8 H 3.040992 1.819836 0.000000 9 C 5.666985 6.445169 4.998323 0.000000 10 H 6.558959 7.476230 6.043049 1.073372 0.000000 11 H 5.800057 6.348206 4.881142 1.074605 1.824831 12 C 4.700148 5.541693 4.162669 1.316056 2.091679 13 C 3.533246 4.051204 2.668121 2.505497 3.486734 14 H 4.969176 6.014619 4.753512 2.072735 2.416207 15 H 3.829046 3.951021 2.445700 2.632584 3.703237 16 H 3.805968 3.913392 2.406922 3.220184 4.120925 11 12 13 14 15 11 H 0.000000 12 C 2.092389 0.000000 13 C 2.763074 1.509767 0.000000 14 H 3.042254 1.076942 2.200120 0.000000 15 H 2.444076 2.137102 1.083837 3.072604 0.000000 16 H 3.543548 2.133544 1.085887 2.515567 1.754556 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 -0.531236 0.816502 0.076296 2 1 0 -0.205070 1.242105 1.021332 3 1 0 -0.419350 1.600678 -0.669153 4 6 0 -1.998328 0.461477 0.181777 5 6 0 -2.537225 -0.726372 0.003914 6 1 0 -2.638287 1.290790 0.431306 7 1 0 -3.595389 -0.877266 0.102605 8 1 0 -1.959761 -1.595331 -0.245110 9 6 0 2.813130 -0.256969 0.396403 10 1 0 3.812621 0.115377 0.275975 11 1 0 2.656116 -0.948111 1.204144 12 6 0 1.834120 0.110380 -0.402720 13 6 0 0.403793 -0.357992 -0.283600 14 1 0 2.029794 0.805604 -1.201582 15 1 0 0.329978 -1.127681 0.475896 16 1 0 0.083829 -0.788324 -1.227839 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490377 1.5419181 1.4521214 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05218 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64114 -0.60017 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50330 -0.48489 Alpha occ. eigenvalues -- -0.46505 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19465 0.27719 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33334 0.34889 0.37021 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42080 0.51827 0.52921 Alpha virt. eigenvalues -- 0.60226 0.61152 0.87163 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96654 0.97534 0.99315 1.03590 1.07126 Alpha virt. eigenvalues -- 1.07811 1.09912 1.11736 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17591 1.20394 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39252 1.39777 1.40969 1.43593 Alpha virt. eigenvalues -- 1.44922 1.49756 1.62177 1.63099 1.67522 Alpha virt. eigenvalues -- 1.73417 1.76178 1.99737 2.08580 2.22874 Alpha virt. eigenvalues -- 2.62217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454854 0.381407 0.384061 0.270211 -0.070852 -0.041555 2 H 0.381407 0.503667 -0.027953 -0.046842 0.000890 -0.000703 3 H 0.384061 -0.027953 0.515703 -0.048986 0.001087 -0.000780 4 C 0.270211 -0.046842 -0.048986 5.243207 0.546100 0.403691 5 C -0.070852 0.000890 0.001087 0.546100 5.208901 -0.044312 6 H -0.041555 -0.000703 -0.000780 0.403691 -0.044312 0.461665 7 H 0.002538 -0.000050 -0.000052 -0.051177 0.397240 -0.002687 8 H -0.002890 0.000057 0.000055 -0.051095 0.398956 0.002226 9 C 0.000864 0.000936 0.000221 -0.000027 0.000000 0.000000 10 H -0.000070 -0.000011 0.000000 0.000001 0.000000 0.000000 11 H 0.000070 0.000070 0.000004 -0.000002 0.000000 0.000000 12 C -0.087241 0.000279 -0.000282 0.003910 -0.000019 -0.000037 13 C 0.243092 -0.043921 -0.044986 -0.065697 -0.004998 0.002252 14 H -0.000213 0.000202 0.001523 -0.000039 0.000000 0.000000 15 H -0.042658 -0.002018 0.003087 -0.000166 0.000924 -0.000008 16 H -0.049085 0.003378 -0.001964 0.000401 0.000795 -0.000012 7 8 9 10 11 12 1 C 0.002538 -0.002890 0.000864 -0.000070 0.000070 -0.087241 2 H -0.000050 0.000057 0.000936 -0.000011 0.000070 0.000279 3 H -0.000052 0.000055 0.000221 0.000000 0.000004 -0.000282 4 C -0.051177 -0.051095 -0.000027 0.000001 -0.000002 0.003910 5 C 0.397240 0.398956 0.000000 0.000000 0.000000 -0.000019 6 H -0.002687 0.002226 0.000000 0.000000 0.000000 -0.000037 7 H 0.465274 -0.022205 0.000000 0.000000 0.000000 0.000000 8 H -0.022205 0.464371 -0.000001 0.000000 0.000000 0.000034 9 C 0.000000 -0.000001 5.195980 0.395943 0.399759 0.545354 10 H 0.000000 0.000000 0.395943 0.466396 -0.021590 -0.051232 11 H 0.000000 0.000000 0.399759 -0.021590 0.468379 -0.054688 12 C 0.000000 0.000034 0.545354 -0.051232 -0.054688 5.262783 13 C 0.000052 0.000925 -0.080877 0.002643 -0.001941 0.281972 14 H 0.000000 0.000000 -0.041032 -0.002104 0.002308 0.398012 15 H -0.000016 0.000386 0.001750 0.000056 0.002215 -0.048436 16 H -0.000017 0.000506 0.001044 -0.000061 0.000060 -0.046799 13 14 15 16 1 C 0.243092 -0.000213 -0.042658 -0.049085 2 H -0.043921 0.000202 -0.002018 0.003378 3 H -0.044986 0.001523 0.003087 -0.001964 4 C -0.065697 -0.000039 -0.000166 0.000401 5 C -0.004998 0.000000 0.000924 0.000795 6 H 0.002252 0.000000 -0.000008 -0.000012 7 H 0.000052 0.000000 -0.000016 -0.000017 8 H 0.000925 0.000000 0.000386 0.000506 9 C -0.080877 -0.041032 0.001750 0.001044 10 H 0.002643 -0.002104 0.000056 -0.000061 11 H -0.001941 0.002308 0.002215 0.000060 12 C 0.281972 0.398012 -0.048436 -0.046799 13 C 5.442589 -0.040238 0.391869 0.385755 14 H -0.040238 0.459696 0.002180 -0.000628 15 H 0.391869 0.002180 0.492984 -0.024283 16 H 0.385755 -0.000628 -0.024283 0.505922 Mulliken charges: 1 1 C -0.442533 2 H 0.230613 3 H 0.219263 4 C -0.203490 5 C -0.434710 6 H 0.220260 7 H 0.211098 8 H 0.208673 9 C -0.419915 10 H 0.210029 11 H 0.205359 12 C -0.203608 13 C -0.468493 14 H 0.220333 15 H 0.222135 16 H 0.224986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007343 4 C 0.016770 5 C -0.014939 9 C -0.004527 12 C 0.016724 13 C -0.021372 Electronic spatial extent (au): = 851.0190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0282 Y= 0.2911 Z= -0.0436 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4139 YY= -38.1412 ZZ= -40.2048 XY= 0.2810 XZ= -0.0025 YZ= -0.8476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5060 YY= 0.7788 ZZ= -1.2849 XY= 0.2810 XZ= -0.0025 YZ= -0.8476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6005 YYY= 0.0922 ZZZ= -0.7313 XYY= -4.5071 XXY= 2.5091 XXZ= 3.7575 XZZ= 4.2699 YZZ= 0.6308 YYZ= 0.0361 XYZ= -5.0310 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0260 YYYY= -142.4323 ZZZZ= -81.5443 XXXY= 13.2946 XXXZ= 0.6651 YYYX= 0.3555 YYYZ= -1.4720 ZZZX= 1.0850 ZZZY= -1.8005 XXYY= -182.6141 XXZZ= -185.1312 YYZZ= -35.7212 XXYZ= -5.6807 YYXZ= 0.7707 ZZXY= -1.9127 N-N= 2.153685156637D+02 E-N=-9.689043729977D+02 KE= 2.312796993743D+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,0.0398 524327,-0.3563364844,-0.9902964367|H,-0.7416050382,-1.1112807767,-0.99 04119199|H,0.7412664235,-0.6395353308,-1.7719358132|C,0.7606474312,-0. 4007018163,0.3393704614|C,0.8923745879,0.5879419741,1.1985935609|H,1.1 9746705,-1.3562982896,0.5751594219|H,1.4247023662,0.4554736772,2.12125 24307|H,0.4824078665,1.5644516154,1.0285250709|C,-2.541084177,1.075102 9668,-2.9214451285|H,-2.959952498,1.0178526586,-3.9080548825|H,-3.2352 148362,1.2398308202,-2.1178136134|C,-1.2482621887,0.9530608066,-2.7076 224627|C,-0.5915207455,1.005937898,-1.3492071834|H,-0.5832265568,0.788 3347287,-3.5385240652|H,-1.3226092265,1.2776584356,-0.5966244438|H,0.1 842398388,1.7657671867,-1.3513575266||Version=EM64W-G09RevD.01|State=1 -A|HF=-231.6909706|RMSD=7.906e-009|RMSF=9.786e-006|Dipole=0.051284,-0. 0913626,-0.0505311|Quadrupole=-0.1522657,-0.3816715,0.5339372,-0.71861 26,0.1559555,0.6063941|PG=C01 [X(C6H10)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:29:54 2013.