Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3280. 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 11-Feb-2014 ****************************************** %chk=H:\Work\3rd year\Computational Laboratories\point44optimin.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 -0.7308 -1.0896 -0.26232 H -0.72605 -1.06609 -1.34694 H -1.20683 -2.01767 0.04285 C -1.51899 0.0769 0.27782 H -1.61502 0.1094 1.3504 C -2.06624 1.02305 -0.45479 H -1.98713 1.02815 -1.52682 H -2.61338 1.83471 -0.01445 C 0.73037 -1.08989 0.26232 H 0.72563 -1.06637 1.34694 H 1.20604 -2.01814 -0.04285 C 1.51902 0.0763 -0.27782 H 1.61506 0.10876 -1.3504 C 2.06664 1.02224 0.45479 H 1.98753 1.02737 1.52682 H 2.6141 1.83368 0.01444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 estimate D2E/DX2 ! ! R2 R(1,3) 1.0868 estimate D2E/DX2 ! ! R3 R(1,4) 1.5079 estimate D2E/DX2 ! ! R4 R(1,9) 1.5525 estimate D2E/DX2 ! ! R5 R(4,5) 1.0774 estimate D2E/DX2 ! ! R6 R(4,6) 1.3158 estimate D2E/DX2 ! ! R7 R(6,7) 1.075 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0849 estimate D2E/DX2 ! ! R10 R(9,11) 1.0868 estimate D2E/DX2 ! ! R11 R(9,12) 1.5079 estimate D2E/DX2 ! ! R12 R(12,13) 1.0774 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5276 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0987 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4956 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3343 estimate D2E/DX2 ! ! A5 A(3,1,9) 108.4945 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.7809 estimate D2E/DX2 ! ! A7 A(1,4,5) 115.2484 estimate D2E/DX2 ! ! A8 A(1,4,6) 125.0449 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.7052 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.8741 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.8254 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3001 estimate D2E/DX2 ! ! A13 A(1,9,10) 109.4956 estimate D2E/DX2 ! ! A14 A(1,9,11) 108.4945 estimate D2E/DX2 ! ! A15 A(1,9,12) 111.7809 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5275 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.0987 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.3343 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.2484 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.0449 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7052 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8742 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8254 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 177.3511 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -3.0988 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.4302 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -121.0197 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -60.7167 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 118.8334 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 177.3648 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -65.551 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 55.0866 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -65.5509 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 51.5333 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 172.1708 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 55.0866 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 172.1708 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -67.1916 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 0.1014 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -179.6637 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 179.6329 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -0.1322 estimate D2E/DX2 ! ! D20 D(1,9,12,13) -60.7167 estimate D2E/DX2 ! ! D21 D(1,9,12,14) 118.8334 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 177.3511 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -3.0988 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 59.4303 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -121.0197 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.1014 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.6638 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.6329 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1323 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 -0.730795 -1.089604 -0.262318 2 1 0 -0.726047 -1.066090 -1.346940 3 1 0 -1.206833 -2.017667 0.042851 4 6 0 -1.518994 0.076900 0.277818 5 1 0 -1.615015 0.109403 1.350398 6 6 0 -2.066242 1.023052 -0.454792 7 1 0 -1.987125 1.028155 -1.526823 8 1 0 -2.613378 1.834705 -0.014445 9 6 0 0.730365 -1.089891 0.262320 10 1 0 0.725626 -1.066373 1.346942 11 1 0 1.206038 -2.018143 -0.042847 12 6 0 1.519024 0.076301 -0.277818 13 1 0 1.615058 0.108764 -1.350398 14 6 0 2.066644 1.022238 0.454790 15 1 0 1.987530 1.027375 1.526821 16 1 0 2.614101 1.833675 0.014441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086757 1.751620 0.000000 4 C 1.507891 2.138932 2.130696 0.000000 5 H 2.195522 3.073708 2.529964 1.077360 0.000000 6 C 2.506747 2.637530 3.198782 1.315827 2.072938 7 H 2.768075 2.451232 3.514223 2.093027 3.043184 8 H 3.486709 3.708392 4.101515 2.091165 2.415821 9 C 1.552493 2.170581 2.159090 2.534020 2.850092 10 H 2.170580 3.060123 2.517938 2.736497 2.619363 11 H 2.159091 2.517939 2.414392 3.452221 3.798147 12 C 2.534021 2.736498 3.452221 3.088411 3.531909 13 H 2.850093 2.619364 3.798147 3.531909 4.210424 14 C 3.577679 3.925107 4.486242 3.712382 3.897434 15 H 3.882256 4.472650 4.656007 3.841760 3.721845 16 H 4.450897 4.628022 5.425235 4.498678 4.758499 6 7 8 9 10 6 C 0.000000 7 H 1.074959 0.000000 8 H 1.073333 1.824830 0.000000 9 C 3.577679 3.882255 4.450896 0.000000 10 H 3.925108 4.472649 4.628021 1.084887 0.000000 11 H 4.486244 4.656008 5.425236 1.086758 1.751621 12 C 3.712383 3.841760 4.498677 1.507891 2.138932 13 H 3.897435 3.721845 4.758499 2.195522 3.073708 14 C 4.231795 4.512191 4.773143 2.506746 2.637529 15 H 4.512192 5.012247 4.918906 2.768075 2.451232 16 H 4.773144 4.918906 5.227559 3.486710 3.708393 11 12 13 14 15 11 H 0.000000 12 C 2.130696 0.000000 13 H 2.529964 1.077360 0.000000 14 C 3.198781 1.315826 2.072937 0.000000 15 H 3.514224 2.093027 3.043184 1.074959 0.000000 16 H 4.101515 2.091165 2.415821 1.073334 1.824830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225983 0.742624 1.087308 2 1 0 -1.309520 0.791356 1.063792 3 1 0 0.102273 1.202856 2.015465 4 6 0 0.352365 1.503466 -0.079040 5 1 0 1.428375 1.546500 -0.111523 6 6 0 -0.352365 2.086351 -1.025085 7 1 0 -1.426993 2.060181 -1.030204 8 1 0 0.114428 2.611273 -1.836629 9 6 0 0.225983 -0.742624 1.087308 10 1 0 1.309520 -0.791356 1.063792 11 1 0 -0.102273 -1.202856 2.015465 12 6 0 -0.352365 -1.503466 -0.079040 13 1 0 -1.428375 -1.546500 -0.111523 14 6 0 0.352365 -2.086351 -1.025085 15 1 0 1.426993 -2.060181 -1.030204 16 1 0 -0.114428 -2.611273 -1.836629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326211 2.2748494 1.8233976 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2356702958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691578776 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459647 0.391173 0.387636 0.268845 -0.041344 -0.078620 2 H 0.391173 0.500305 -0.023300 -0.049950 0.002264 0.001887 3 H 0.387636 -0.023300 0.504488 -0.048455 -0.000441 0.000915 4 C 0.268845 -0.049950 -0.048455 5.267897 0.398272 0.548311 5 H -0.041344 0.002264 -0.000441 0.398272 0.462424 -0.040426 6 C -0.078620 0.001887 0.000915 0.548311 -0.040426 5.185861 7 H -0.002003 0.002350 0.000067 -0.054759 0.002328 0.399826 8 H 0.002621 0.000054 -0.000063 -0.051179 -0.002170 0.396277 9 C 0.246644 -0.041275 -0.044728 -0.091709 -0.000211 0.000742 10 H -0.041275 0.002894 -0.000989 -0.001501 0.001932 0.000118 11 H -0.044728 -0.000989 -0.001539 0.003914 -0.000032 -0.000048 12 C -0.091709 -0.001501 0.003914 0.001074 0.000144 0.000818 13 H -0.000211 0.001932 -0.000032 0.000144 0.000013 0.000025 14 C 0.000742 0.000118 -0.000048 0.000818 0.000025 -0.000011 15 H -0.000006 0.000006 0.000000 0.000060 0.000032 0.000002 16 H -0.000071 0.000000 0.000001 0.000007 0.000000 0.000009 7 8 9 10 11 12 1 C -0.002003 0.002621 0.246644 -0.041275 -0.044728 -0.091709 2 H 0.002350 0.000054 -0.041275 0.002894 -0.000989 -0.001501 3 H 0.000067 -0.000063 -0.044728 -0.000989 -0.001539 0.003914 4 C -0.054759 -0.051179 -0.091709 -0.001501 0.003914 0.001074 5 H 0.002328 -0.002170 -0.000211 0.001932 -0.000032 0.000144 6 C 0.399826 0.396277 0.000742 0.000118 -0.000048 0.000818 7 H 0.471516 -0.021811 -0.000006 0.000006 0.000000 0.000060 8 H -0.021811 0.467699 -0.000071 0.000000 0.000001 0.000007 9 C -0.000006 -0.000071 5.459647 0.391173 0.387636 0.268845 10 H 0.000006 0.000000 0.391173 0.500305 -0.023300 -0.049950 11 H 0.000000 0.000001 0.387636 -0.023300 0.504488 -0.048455 12 C 0.000060 0.000007 0.268845 -0.049950 -0.048455 5.267897 13 H 0.000032 0.000000 -0.041344 0.002264 -0.000441 0.398272 14 C 0.000002 0.000009 -0.078620 0.001887 0.000915 0.548311 15 H 0.000000 0.000000 -0.002003 0.002350 0.000067 -0.054759 16 H 0.000000 0.000000 0.002621 0.000054 -0.000063 -0.051179 13 14 15 16 1 C -0.000211 0.000742 -0.000006 -0.000071 2 H 0.001932 0.000118 0.000006 0.000000 3 H -0.000032 -0.000048 0.000000 0.000001 4 C 0.000144 0.000818 0.000060 0.000007 5 H 0.000013 0.000025 0.000032 0.000000 6 C 0.000025 -0.000011 0.000002 0.000009 7 H 0.000032 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.041344 -0.078620 -0.002003 0.002621 10 H 0.002264 0.001887 0.002350 0.000054 11 H -0.000441 0.000915 0.000067 -0.000063 12 C 0.398272 0.548311 -0.054759 -0.051179 13 H 0.462424 -0.040426 0.002328 -0.002170 14 C -0.040426 5.185861 0.399826 0.396277 15 H 0.002328 0.399826 0.471516 -0.021811 16 H -0.002170 0.396277 -0.021811 0.467699 Mulliken charges: 1 1 C -0.457340 2 H 0.214034 3 H 0.222575 4 C -0.191791 5 H 0.217191 6 C -0.415687 7 H 0.202393 8 H 0.208625 9 C -0.457340 10 H 0.214034 11 H 0.222575 12 C -0.191791 13 H 0.217191 14 C -0.415687 15 H 0.202393 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025401 6 C -0.004670 9 C -0.020731 12 C 0.025401 14 C -0.004670 Electronic spatial extent (au): = 723.6964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2767 YY= -41.9921 ZZ= -38.1959 XY= 0.3087 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5449 YY= -3.1706 ZZ= 0.6257 XY= 0.3087 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8838 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0024 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6552 XYZ= 0.6087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3994 YYYY= -686.0719 ZZZZ= -258.8036 XXXY= 16.1108 XXXZ= 0.0000 YYYX= 21.6653 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.0171 XXZZ= -62.0512 YYZZ= -132.6972 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.0844 N-N= 2.192356702958D+02 E-N=-9.767326351158D+02 KE= 2.312753326856D+02 Symmetry A KE= 1.166859178273D+02 Symmetry B KE= 1.145894148582D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000016752 0.000000526 0.000030796 2 1 -0.000009099 -0.000001716 0.000039993 3 1 0.000014741 0.000029212 0.000000684 4 6 -0.000154794 0.000370696 -0.000099077 5 1 0.000028273 0.000063961 -0.000328465 6 6 -0.000027250 -0.000378818 -0.000028020 7 1 -0.000039745 -0.000076194 0.000340311 8 1 -0.000012599 -0.000007624 -0.000028849 9 6 0.000016752 0.000000520 -0.000030796 10 1 0.000009098 -0.000001720 -0.000039993 11 1 -0.000014729 0.000029217 -0.000000684 12 6 0.000154940 0.000370635 0.000099077 13 1 -0.000028247 0.000063973 0.000328464 14 6 0.000027101 -0.000378829 0.000028020 15 1 0.000039715 -0.000076210 -0.000340311 16 1 0.000012596 -0.000007628 0.000028849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378829 RMS 0.000152375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772676 RMS 0.000213874 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23336629D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651511 RMS(Int)= 0.00022608 Iteration 2 RMS(Cart)= 0.00033108 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 9.62D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R2 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R5 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R6 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R7 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R8 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R9 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R10 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R13 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R14 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R15 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 A1 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A2 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A3 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A4 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A5 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A6 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A7 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A8 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A9 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A10 2.12710 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A11 2.12626 0.00007 0.00000 0.00045 0.00045 2.12671 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A14 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A15 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A16 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A17 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A18 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A19 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A20 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A21 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A22 2.12710 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A23 2.12626 0.00007 0.00000 0.00045 0.00045 2.12671 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 3.09536 -0.00005 0.00000 0.01451 0.01451 3.10987 D2 -0.05408 0.00006 0.00000 0.02082 0.02082 -0.03326 D3 1.03725 0.00011 0.00000 0.01637 0.01637 1.05362 D4 -2.11219 0.00022 0.00000 0.02267 0.02267 -2.08952 D5 -1.05971 0.00016 0.00000 0.01757 0.01757 -1.04213 D6 2.07403 0.00027 0.00000 0.02388 0.02388 2.09791 D7 3.09560 0.00018 0.00000 0.01951 0.01952 3.11512 D8 -1.14408 0.00006 0.00000 0.01775 0.01775 -1.12633 D9 0.96144 0.00009 0.00000 0.01731 0.01731 0.97875 D10 -1.14408 0.00006 0.00000 0.01775 0.01775 -1.12633 D11 0.89943 -0.00006 0.00000 0.01598 0.01598 0.91541 D12 3.00495 -0.00003 0.00000 0.01554 0.01554 3.02049 D13 0.96144 0.00009 0.00000 0.01731 0.01731 0.97875 D14 3.00495 -0.00003 0.00000 0.01554 0.01554 3.02049 D15 -1.17272 0.00001 0.00000 0.01510 0.01510 -1.15762 D16 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D17 -3.13572 -0.00007 0.00000 -0.00373 -0.00372 -3.13945 D18 3.13519 0.00010 0.00000 0.00469 0.00469 3.13988 D19 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D20 -1.05971 0.00016 0.00000 0.01757 0.01757 -1.04213 D21 2.07403 0.00027 0.00000 0.02388 0.02388 2.09791 D22 3.09536 -0.00005 0.00000 0.01451 0.01451 3.10987 D23 -0.05408 0.00006 0.00000 0.02082 0.02082 -0.03326 D24 1.03725 0.00011 0.00000 0.01637 0.01637 1.05362 D25 -2.11219 0.00022 0.00000 0.02267 0.02267 -2.08952 D26 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D27 -3.13572 -0.00007 0.00000 -0.00373 -0.00372 -3.13945 D28 3.13519 0.00010 0.00000 0.00469 0.00469 3.13988 D29 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082574 0.001800 NO RMS Displacement 0.026453 0.001200 NO Predicted change in Energy=-2.636378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732005 -1.083459 -0.259582 2 1 0 -0.732152 -1.069926 -1.344325 3 1 0 -1.207126 -2.008606 0.055539 4 6 0 -1.519888 0.087091 0.272363 5 1 0 -1.600001 0.138095 1.345050 6 6 0 -2.090174 1.012578 -0.468338 7 1 0 -2.030821 0.996329 -1.541038 8 1 0 -2.638754 1.826770 -0.034564 9 6 0 0.731577 -1.083747 0.259584 10 1 0 0.731729 -1.070212 1.344327 11 1 0 1.206334 -2.009082 -0.055535 12 6 0 1.519922 0.086491 -0.272363 13 1 0 1.600055 0.137461 -1.345050 14 6 0 2.090573 1.011755 0.468336 15 1 0 2.031213 0.995531 1.541036 16 1 0 2.639473 1.825730 0.034560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084827 0.000000 3 H 1.086710 1.751096 0.000000 4 C 1.507949 2.138433 2.129971 0.000000 5 H 2.195552 3.073306 2.534859 1.076883 0.000000 6 C 2.506306 2.635982 3.190889 1.315443 2.072044 7 H 2.766689 2.448397 3.501023 2.091934 3.041656 8 H 3.486511 3.706947 4.094849 2.091064 2.415360 9 C 1.552934 2.171454 2.157677 2.537739 2.847347 10 H 2.171454 3.061338 2.510123 2.749225 2.626209 11 H 2.157677 2.510123 2.416015 3.454525 3.800989 12 C 2.537739 2.749225 3.454525 3.088231 3.514627 13 H 2.847347 2.626209 3.800989 3.514627 4.180549 14 C 3.589809 3.948026 4.490857 3.732136 3.892588 15 H 3.898691 4.497511 4.660298 3.878803 3.736218 16 H 4.462820 4.653386 5.431289 4.514389 4.747487 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 H 1.073317 1.824467 0.000000 9 C 3.589809 3.898691 4.462820 0.000000 10 H 3.948026 4.497511 4.653386 1.084827 0.000000 11 H 4.490857 4.660298 5.431289 1.086710 1.751096 12 C 3.732136 3.878803 4.514389 1.507949 2.138433 13 H 3.892588 3.736218 4.747487 2.195552 3.073306 14 C 4.284391 4.585162 4.825317 2.506306 2.635982 15 H 4.585162 5.098951 4.998206 2.766689 2.448397 16 H 4.825317 4.998206 5.278680 3.486511 3.706947 11 12 13 14 15 11 H 0.000000 12 C 2.129971 0.000000 13 H 2.534859 1.076883 0.000000 14 C 3.190889 1.315443 2.072044 0.000000 15 H 3.501023 2.091934 3.041656 1.074463 0.000000 16 H 4.094849 2.091064 2.415360 1.073317 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145432 0.762726 1.082436 2 1 0 -1.217569 0.927617 1.068903 3 1 0 0.238163 1.184297 2.007678 4 6 0 0.500037 1.460909 -0.087957 5 1 0 1.572449 1.377190 -0.138944 6 6 0 -0.145432 2.137253 -1.013333 7 1 0 -1.214703 2.241500 -0.997096 8 1 0 0.366650 2.613749 -1.827417 9 6 0 0.145432 -0.762726 1.082436 10 1 0 1.217569 -0.927617 1.068903 11 1 0 -0.238163 -1.184297 2.007678 12 6 0 -0.500037 -1.460909 -0.087957 13 1 0 -1.572449 -1.377190 -0.138944 14 6 0 0.145432 -2.137253 -1.013333 15 1 0 1.214703 -2.241500 -0.997096 16 1 0 -0.366650 -2.613749 -1.827417 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982663 2.2417239 1.8083487 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0091053577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\point44optimin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998715 0.000000 0.000000 0.050675 Ang= 5.81 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691618453 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000301764 0.000002061 0.000120574 2 1 0.000114870 0.000047513 -0.000024255 3 1 -0.000057814 -0.000066706 -0.000017024 4 6 0.000057852 -0.000115121 0.000127555 5 1 0.000208973 0.000138975 0.000027412 6 6 -0.000224819 -0.000047163 -0.000103820 7 1 0.000064714 0.000068288 -0.000060662 8 1 -0.000017735 -0.000027934 -0.000005489 9 6 -0.000301763 0.000002179 -0.000120574 10 1 -0.000114851 0.000047558 0.000024255 11 1 0.000057788 -0.000066729 0.000017024 12 6 -0.000057897 -0.000115099 -0.000127555 13 1 -0.000208918 0.000139057 -0.000027412 14 6 0.000224800 -0.000047251 0.000103820 15 1 -0.000064687 0.000068314 0.000060662 16 1 0.000017724 -0.000027941 0.000005489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301764 RMS 0.000112460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443532 RMS 0.000085311 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-05 DEPred=-2.64D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5693D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23476 0.29579 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38607 Eigenvalues --- 0.62983 0.65778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82239660D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04767 -1.04767 Iteration 1 RMS(Cart)= 0.05565072 RMS(Int)= 0.00120939 Iteration 2 RMS(Cart)= 0.00165907 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 3.50D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R2 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05396 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R5 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R6 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R7 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R8 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R9 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R10 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05396 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R12 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R13 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R14 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R15 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 A1 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A2 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A3 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A4 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A5 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A6 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A7 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A8 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A9 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A10 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A11 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A13 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A14 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A15 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A16 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A17 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A18 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A19 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A20 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A21 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A22 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A23 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 D1 3.10987 0.00013 0.01521 0.03101 0.04622 -3.12709 D2 -0.03326 0.00011 0.02181 0.02774 0.04956 0.01629 D3 1.05362 0.00009 0.01715 0.02976 0.04691 1.10053 D4 -2.08952 0.00008 0.02376 0.02649 0.05024 -2.03927 D5 -1.04213 0.00011 0.01841 0.02942 0.04782 -0.99431 D6 2.09791 0.00009 0.02502 0.02615 0.05116 2.14908 D7 3.11512 0.00002 0.02045 0.02256 0.04301 -3.12506 D8 -1.12633 0.00001 0.01860 0.02278 0.04138 -1.08495 D9 0.97875 0.00004 0.01813 0.02391 0.04204 1.02079 D10 -1.12633 0.00001 0.01860 0.02278 0.04138 -1.08495 D11 0.91541 0.00000 0.01674 0.02300 0.03975 0.95516 D12 3.02049 0.00003 0.01628 0.02413 0.04041 3.06090 D13 0.97875 0.00004 0.01813 0.02391 0.04204 1.02079 D14 3.02049 0.00003 0.01628 0.02413 0.04041 3.06090 D15 -1.15762 0.00006 0.01582 0.02527 0.04107 -1.11654 D16 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D17 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D18 3.13988 -0.00009 0.00491 -0.00686 -0.00194 3.13793 D19 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D20 -1.04213 0.00011 0.01841 0.02942 0.04782 -0.99431 D21 2.09791 0.00009 0.02502 0.02615 0.05116 2.14908 D22 3.10987 0.00013 0.01521 0.03101 0.04622 -3.12709 D23 -0.03326 0.00011 0.02181 0.02774 0.04956 0.01629 D24 1.05362 0.00009 0.01715 0.02976 0.04691 1.10053 D25 -2.08952 0.00008 0.02376 0.02649 0.05024 -2.03927 D26 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D27 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D28 3.13988 -0.00009 0.00491 -0.00686 -0.00194 3.13793 D29 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00022 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158987 0.001800 NO RMS Displacement 0.055377 0.001200 NO Predicted change in Energy=-3.712603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733442 -1.075143 -0.253411 2 1 0 -0.742327 -1.083595 -1.338192 3 1 0 -1.209610 -1.992014 0.084192 4 6 0 -1.513429 0.109069 0.259353 5 1 0 -1.548358 0.208687 1.330682 6 6 0 -2.130227 0.990393 -0.497675 7 1 0 -2.114954 0.925878 -1.569842 8 1 0 -2.673609 1.815618 -0.078596 9 6 0 0.733017 -1.075431 0.253413 10 1 0 0.741899 -1.083885 1.338194 11 1 0 1.208824 -1.992491 -0.084188 12 6 0 1.513471 0.108472 -0.259353 13 1 0 1.548440 0.208075 -1.330683 14 6 0 2.130617 0.989554 0.497673 15 1 0 2.115318 0.925047 1.569840 16 1 0 2.674325 1.814564 0.078593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084851 0.000000 3 H 1.086907 1.751216 0.000000 4 C 1.507868 2.137568 2.130150 0.000000 5 H 2.195828 3.072877 2.551779 1.076518 0.000000 6 C 2.505416 2.633279 3.175036 1.315394 2.071841 7 H 2.765077 2.444534 3.474129 2.091641 3.041124 8 H 3.485873 3.704304 4.082629 2.091061 2.415467 9 C 1.551571 2.170234 2.154660 2.539606 2.830926 10 H 2.170234 3.060388 2.491106 2.770116 2.629844 11 H 2.154660 2.491106 2.424289 3.456188 3.801197 12 C 2.539606 2.770116 3.456188 3.071023 3.451529 13 H 2.830926 2.629844 3.801197 3.451529 4.083261 14 C 3.609699 3.990257 4.496424 3.756477 3.852079 15 H 3.929432 4.545045 4.665999 3.943476 3.740707 16 H 4.480346 4.698948 5.438292 4.525336 4.688029 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.073261 1.824156 0.000000 9 C 3.609699 3.929432 4.480346 0.000000 10 H 3.990257 4.545045 4.698948 1.084851 0.000000 11 H 4.496424 4.665999 5.438292 1.086907 1.751216 12 C 3.756477 3.943476 4.525336 1.507868 2.137568 13 H 3.852079 3.740707 4.688029 2.195828 3.072877 14 C 4.375558 4.722662 4.908672 2.505416 2.633279 15 H 4.722662 5.268093 5.142401 2.765077 2.444534 16 H 4.908672 5.142401 5.350244 3.485873 3.704304 11 12 13 14 15 11 H 0.000000 12 C 2.130150 0.000000 13 H 2.551779 1.076518 0.000000 14 C 3.175036 1.315394 2.071841 0.000000 15 H 3.474129 2.091641 3.041124 1.074215 0.000000 16 H 4.082629 2.091061 2.415467 1.073261 1.824156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123355 0.765915 1.075882 2 1 0 -1.190400 0.961478 1.084335 3 1 0 0.291173 1.176653 1.992848 4 6 0 0.516112 1.446175 -0.108176 5 1 0 1.577454 1.296107 -0.207786 6 6 0 -0.123355 2.184299 -0.989378 7 1 0 -1.182136 2.353880 -0.924868 8 1 0 0.383068 2.647553 -1.814496 9 6 0 0.123355 -0.765915 1.075882 10 1 0 1.190400 -0.961478 1.084335 11 1 0 -0.291173 -1.176653 1.992848 12 6 0 -0.516112 -1.446175 -0.108176 13 1 0 -1.577454 -1.296107 -0.207786 14 6 0 0.123355 -2.184299 -0.989378 15 1 0 1.182136 -2.353880 -0.924868 16 1 0 -0.383068 -2.647553 -1.814496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224518 2.1935153 1.7868424 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7654822104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\point44optimin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 0.008248 Ang= 0.95 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691658992 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000289106 -0.000158924 -0.000043694 2 1 0.000027178 0.000038844 -0.000059971 3 1 -0.000168422 -0.000020623 -0.000145681 4 6 0.000169666 -0.000181674 0.000191148 5 1 0.000112601 0.000087486 0.000238514 6 6 -0.000082702 0.000241190 -0.000002683 7 1 -0.000015561 0.000020919 -0.000289700 8 1 -0.000050297 -0.000027272 0.000027292 9 6 -0.000289169 -0.000158810 0.000043694 10 1 -0.000027163 0.000038855 0.000059971 11 1 0.000168414 -0.000020690 0.000145681 12 6 -0.000169738 -0.000181608 -0.000191147 13 1 -0.000112567 0.000087530 -0.000238514 14 6 0.000082797 0.000241158 0.000002682 15 1 0.000015570 0.000020914 0.000289700 16 1 0.000050286 -0.000027292 -0.000027292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289700 RMS 0.000143730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546905 RMS 0.000157021 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2884D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29950 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40099 Eigenvalues --- 0.62983 0.67092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00431092D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14482 -0.37607 0.23125 Iteration 1 RMS(Cart)= 0.00839588 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 3.84D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R2 2.05396 0.00005 0.00007 0.00003 0.00011 2.05406 R3 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R4 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R5 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R6 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R7 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R8 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R9 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R10 2.05396 0.00005 0.00007 0.00003 0.00011 2.05406 R11 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R13 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R14 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R15 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 A1 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A2 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A3 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A4 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A5 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A6 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A7 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A8 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A9 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A10 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A11 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A12 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A14 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A15 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A16 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A17 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A18 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A19 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A20 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A21 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A22 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A23 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A24 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 -3.12709 0.00009 0.00334 0.00888 0.01222 -3.11487 D2 0.01629 0.00005 0.00236 0.00988 0.01224 0.02853 D3 1.10053 0.00008 0.00301 0.00976 0.01277 1.11329 D4 -2.03927 0.00004 0.00203 0.01076 0.01279 -2.02648 D5 -0.99431 -0.00001 0.00286 0.00884 0.01170 -0.98261 D6 2.14908 -0.00004 0.00189 0.00983 0.01172 2.16080 D7 -3.12506 -0.00013 0.00172 -0.00871 -0.00700 -3.13206 D8 -1.08495 -0.00003 0.00189 -0.00820 -0.00631 -1.09126 D9 1.02079 -0.00007 0.00209 -0.00834 -0.00625 1.01454 D10 -1.08495 -0.00003 0.00189 -0.00820 -0.00631 -1.09126 D11 0.95516 0.00007 0.00206 -0.00768 -0.00562 0.94954 D12 3.06090 0.00003 0.00226 -0.00782 -0.00556 3.05534 D13 1.02079 -0.00007 0.00209 -0.00834 -0.00625 1.01454 D14 3.06090 0.00003 0.00226 -0.00782 -0.00556 3.05534 D15 -1.11654 -0.00001 0.00246 -0.00796 -0.00551 -1.12205 D16 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D17 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D18 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D19 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D20 -0.99431 -0.00001 0.00286 0.00884 0.01170 -0.98261 D21 2.14908 -0.00004 0.00189 0.00983 0.01172 2.16080 D22 -3.12709 0.00009 0.00334 0.00888 0.01222 -3.11487 D23 0.01629 0.00005 0.00236 0.00988 0.01224 0.02853 D24 1.10053 0.00008 0.00301 0.00976 0.01277 1.11329 D25 -2.03927 0.00004 0.00203 0.01076 0.01279 -2.02648 D26 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D27 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D28 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D29 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027243 0.001800 NO RMS Displacement 0.008402 0.001200 NO Predicted change in Energy=-4.934070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732221 -1.072862 -0.256424 2 1 0 -0.737004 -1.077737 -1.341329 3 1 0 -1.210517 -1.990603 0.075950 4 6 0 -1.513680 0.110203 0.257349 5 1 0 -1.542818 0.213046 1.328768 6 6 0 -2.138191 0.987040 -0.498934 7 1 0 -2.129370 0.919272 -1.571255 8 1 0 -2.683543 1.810539 -0.078970 9 6 0 0.731798 -1.073150 0.256426 10 1 0 0.736578 -1.078025 1.341331 11 1 0 1.209732 -1.991080 -0.075946 12 6 0 1.513723 0.109606 -0.257349 13 1 0 1.542902 0.212435 -1.328768 14 6 0 2.138580 0.986198 0.498932 15 1 0 2.129732 0.918436 1.571253 16 1 0 2.684256 1.809481 0.078966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084927 0.000000 3 H 1.086963 1.751062 0.000000 4 C 1.508073 2.137802 2.130305 0.000000 5 H 2.196237 3.073251 2.556569 1.076737 0.000000 6 C 2.505745 2.633678 3.171344 1.315606 2.072203 7 H 2.765756 2.445322 3.467701 2.092238 3.041863 8 H 3.486137 3.704687 4.079520 2.091132 2.415567 9 C 1.551246 2.170304 2.155662 2.538207 2.824552 10 H 2.170304 3.060737 2.495029 2.765966 2.619670 11 H 2.155662 2.495029 2.425011 3.455930 3.795777 12 C 2.538207 2.765966 3.455930 3.070844 3.445129 13 H 2.824552 2.619670 3.795777 3.445129 4.072366 14 C 3.612725 3.989407 4.500745 3.763606 3.852153 15 H 3.936552 4.548188 4.675009 3.956518 3.747533 16 H 4.482489 4.696625 5.441499 4.532332 4.688152 6 7 8 9 10 6 C 0.000000 7 H 1.074497 0.000000 8 H 1.073280 1.824384 0.000000 9 C 3.612725 3.936552 4.482489 0.000000 10 H 3.989407 4.548188 4.696625 1.084927 0.000000 11 H 4.500745 4.675009 5.441499 1.086963 1.751062 12 C 3.763606 3.956518 4.532332 1.508073 2.137802 13 H 3.852153 3.747533 4.688152 2.196237 3.073251 14 C 4.391640 4.744001 4.926091 2.505745 2.633678 15 H 4.744001 5.292949 5.165917 2.765756 2.445322 16 H 4.926091 5.165917 5.370122 3.486137 3.704687 11 12 13 14 15 11 H 0.000000 12 C 2.130305 0.000000 13 H 2.556569 1.076737 0.000000 14 C 3.171344 1.315606 2.072203 0.000000 15 H 3.467701 2.092238 3.041863 1.074497 0.000000 16 H 4.079520 2.091132 2.415567 1.073280 1.824384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128307 0.764937 1.073614 2 1 0 -1.196622 0.954004 1.078489 3 1 0 0.280476 1.179620 1.991449 4 6 0 0.510825 1.447957 -0.109296 5 1 0 1.571617 1.294628 -0.212133 6 6 0 -0.128307 2.192068 -0.986011 7 1 0 -1.186535 2.365579 -0.918246 8 1 0 0.378247 2.658285 -1.809402 9 6 0 0.128307 -0.764937 1.073614 10 1 0 1.196622 -0.954004 1.078489 11 1 0 -0.280476 -1.179620 1.991449 12 6 0 -0.510825 -1.447957 -0.109296 13 1 0 -1.571617 -1.294628 -0.212133 14 6 0 0.128307 -2.192068 -0.986011 15 1 0 1.186535 -2.365579 -0.918246 16 1 0 -0.378247 -2.658285 -1.809402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477759 2.1837423 1.7825006 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038332593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\point44optimin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001317 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691665668 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000180671 -0.000140559 0.000090565 2 1 0.000035581 0.000024402 -0.000001903 3 1 -0.000072799 0.000001519 -0.000049251 4 6 0.000034074 0.000024188 0.000008571 5 1 0.000071142 0.000028534 0.000064599 6 6 -0.000119175 0.000006073 0.000014769 7 1 0.000048000 0.000042420 -0.000073556 8 1 0.000019787 0.000013383 0.000007806 9 6 -0.000180727 -0.000140488 -0.000090565 10 1 -0.000035571 0.000024416 0.000001903 11 1 0.000072799 0.000001491 0.000049251 12 6 -0.000034064 0.000024202 -0.000008571 13 1 -0.000071131 0.000028562 -0.000064599 14 6 0.000119178 0.000006026 -0.000014769 15 1 -0.000047983 0.000042440 0.000073556 16 1 -0.000019782 0.000013391 -0.000007806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180727 RMS 0.000066666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266823 RMS 0.000073139 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.68D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3937D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21301 0.21965 Eigenvalues --- 0.22000 0.22616 0.28737 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37786 Eigenvalues --- 0.62983 0.65033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61919699D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13772 0.00444 -0.47959 0.33742 Iteration 1 RMS(Cart)= 0.00230146 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 3.58D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R2 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R3 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R5 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R6 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R7 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R8 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R9 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R10 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R11 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R12 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R13 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R14 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R15 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 A1 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A2 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A3 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A4 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A5 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A6 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A7 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A8 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A9 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A10 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A11 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A14 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A15 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A16 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A17 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A18 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A19 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A20 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A21 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A22 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A23 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 -3.11487 0.00006 0.00336 0.00056 0.00392 -3.11095 D2 0.02853 0.00003 0.00171 0.00110 0.00280 0.03134 D3 1.11329 0.00003 0.00290 0.00103 0.00393 1.11723 D4 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D5 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D6 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D7 -3.13206 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D8 -1.09126 -0.00002 -0.00098 0.00050 -0.00047 -1.09173 D9 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D10 -1.09126 -0.00002 -0.00098 0.00050 -0.00047 -1.09173 D11 0.94954 0.00004 -0.00052 0.00079 0.00028 0.94982 D12 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D13 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D14 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D15 -1.12205 0.00004 -0.00001 0.00152 0.00151 -1.12054 D16 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D17 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D18 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D19 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D20 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D21 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D22 -3.11487 0.00006 0.00336 0.00056 0.00392 -3.11095 D23 0.02853 0.00003 0.00171 0.00110 0.00280 0.03134 D24 1.11329 0.00003 0.00290 0.00103 0.00393 1.11723 D25 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D26 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D27 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D28 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D29 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008522 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-1.348169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731961 -1.074138 -0.256701 2 1 0 -0.736034 -1.078386 -1.341616 3 1 0 -1.211942 -1.991331 0.074793 4 6 0 -1.511811 0.110286 0.256953 5 1 0 -1.538309 0.214707 1.328377 6 6 0 -2.136796 0.987059 -0.499118 7 1 0 -2.129235 0.918841 -1.571518 8 1 0 -2.680012 1.811858 -0.078909 9 6 0 0.731537 -1.074426 0.256703 10 1 0 0.735609 -1.078673 1.341618 11 1 0 1.211157 -1.991809 -0.074789 12 6 0 1.511853 0.109689 -0.256953 13 1 0 1.538393 0.214098 -1.328377 14 6 0 2.137184 0.986217 0.499117 15 1 0 2.129596 0.918005 1.571516 16 1 0 2.680726 1.810801 0.078906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084932 0.000000 3 H 1.086974 1.751049 0.000000 4 C 1.508266 2.137801 2.130703 0.000000 5 H 2.196313 3.073206 2.558240 1.076826 0.000000 6 C 2.506164 2.634008 3.171046 1.315668 2.072306 7 H 2.766421 2.445972 3.467112 2.092434 3.042103 8 H 3.486472 3.704995 4.079595 2.091135 2.415540 9 C 1.550937 2.169886 2.156598 2.536956 2.821798 10 H 2.169886 3.060307 2.496146 2.764239 2.616048 11 H 2.156598 2.496146 2.427712 3.455923 3.794357 12 C 2.536956 2.764239 3.455923 3.067025 3.439155 13 H 2.821798 2.616048 3.794357 3.439155 4.065026 14 C 3.612245 3.988266 4.501388 3.760461 3.846057 15 H 3.936943 4.547940 4.676569 3.954786 3.742629 16 H 4.481287 4.694628 5.441424 4.527783 4.680700 6 7 8 9 10 6 C 0.000000 7 H 1.074594 0.000000 8 H 1.073291 1.824477 0.000000 9 C 3.612245 3.936943 4.481287 0.000000 10 H 3.988266 4.547940 4.694628 1.084932 0.000000 11 H 4.501388 4.676569 5.441424 1.086974 1.751049 12 C 3.760461 3.954786 4.527783 1.508266 2.137801 13 H 3.846057 3.742629 4.680700 2.196313 3.073206 14 C 4.389007 4.742826 4.921502 2.506164 2.634008 15 H 4.742826 5.293043 5.162868 2.766421 2.445972 16 H 4.921502 5.162868 5.363060 3.486472 3.704995 11 12 13 14 15 11 H 0.000000 12 C 2.130703 0.000000 13 H 2.558240 1.076826 0.000000 14 C 3.171046 1.315668 2.072306 0.000000 15 H 3.467112 2.092434 3.042103 1.074594 0.000000 16 H 4.079595 2.091135 2.415540 1.073291 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128570 0.764736 1.074635 2 1 0 -1.197002 0.953183 1.078882 3 1 0 0.279663 1.181201 1.991923 4 6 0 0.510220 1.446145 -0.109635 5 1 0 1.570558 1.290139 -0.214049 6 6 0 -0.128570 2.190734 -0.986285 7 1 0 -1.186648 2.365575 -0.918070 8 1 0 0.377897 2.654769 -1.810977 9 6 0 0.128570 -0.764736 1.074635 10 1 0 1.197002 -0.953183 1.078882 11 1 0 -0.279663 -1.181201 1.991923 12 6 0 -0.510220 -1.446145 -0.109635 13 1 0 -1.570558 -1.290139 -0.214049 14 6 0 0.128570 -2.190734 -0.986285 15 1 0 1.186648 -2.365575 -0.918070 16 1 0 -0.377897 -2.654769 -1.810977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429677 2.1870276 1.7840764 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375919409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\point44optimin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000047421 -0.000021645 -0.000011080 2 1 0.000002222 -0.000001867 -0.000010947 3 1 0.000014045 0.000013063 0.000010020 4 6 -0.000021421 0.000030491 0.000009452 5 1 0.000006397 -0.000008953 0.000002278 6 6 0.000026291 0.000001735 -0.000005456 7 1 -0.000009112 -0.000002188 0.000002265 8 1 -0.000004048 -0.000010649 0.000000989 9 6 -0.000047429 -0.000021627 0.000011081 10 1 -0.000002222 -0.000001866 0.000010947 11 1 -0.000014040 0.000013069 -0.000010020 12 6 0.000021433 0.000030483 -0.000009452 13 1 -0.000006401 -0.000008950 -0.000002278 14 6 -0.000026291 0.000001746 0.000005456 15 1 0.000009112 -0.000002192 -0.000002265 16 1 0.000004044 -0.000010650 -0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047429 RMS 0.000015796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057492 RMS 0.000010086 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.33D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5108D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31574 Eigenvalues --- 0.35190 0.35268 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37552 Eigenvalues --- 0.62983 0.65040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68136692D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88871 0.14257 -0.00098 -0.07227 0.04198 Iteration 1 RMS(Cart)= 0.00082430 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.27D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R2 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R5 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R6 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R7 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R8 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R9 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R10 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R13 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R14 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 A1 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A2 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A3 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A4 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A5 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A8 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A9 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A10 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A14 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A15 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A16 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A17 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A18 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A19 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A20 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A21 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A22 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A23 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 -3.11095 0.00000 0.00074 -0.00007 0.00066 -3.11029 D2 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D3 1.11723 -0.00001 0.00070 -0.00013 0.00057 1.11779 D4 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D5 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D6 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D7 -3.13328 0.00000 0.00040 0.00037 0.00077 -3.13252 D8 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D9 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D10 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D11 0.94982 0.00001 0.00033 0.00054 0.00087 0.95069 D12 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D13 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D14 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D15 -1.12054 -0.00001 0.00027 0.00030 0.00058 -1.11997 D16 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D17 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D18 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D19 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D20 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D21 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D22 -3.11095 0.00000 0.00074 -0.00007 0.00066 -3.11029 D23 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D24 1.11723 -0.00001 0.00070 -0.00013 0.00057 1.11779 D25 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D26 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D27 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D28 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D29 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002400 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.558644D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731907 -1.074026 -0.256677 2 1 0 -0.736059 -1.078667 -1.341606 3 1 0 -1.211912 -1.991033 0.075245 4 6 0 -1.511590 0.110655 0.256708 5 1 0 -1.537392 0.215720 1.328087 6 6 0 -2.137223 0.986798 -0.499544 7 1 0 -2.130505 0.917801 -1.571898 8 1 0 -2.680477 1.811646 -0.079498 9 6 0 0.731484 -1.074314 0.256679 10 1 0 0.735633 -1.078954 1.341608 11 1 0 1.211126 -1.991510 -0.075241 12 6 0 1.511633 0.110059 -0.256708 13 1 0 1.537476 0.215112 -1.328087 14 6 0 2.137612 0.985957 0.499543 15 1 0 2.130866 0.916964 1.571896 16 1 0 2.681190 1.810590 0.079494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084947 0.000000 3 H 1.086957 1.751089 0.000000 4 C 1.508290 2.137882 2.130687 0.000000 5 H 2.196298 3.073244 2.558380 1.076828 0.000000 6 C 2.506171 2.634098 3.170814 1.315660 2.072341 7 H 2.766452 2.446098 3.466728 2.092448 3.042139 8 H 3.486462 3.705076 4.079338 2.091101 2.415557 9 C 1.550822 2.169842 2.156403 2.536834 2.821329 10 H 2.169842 3.060313 2.495695 2.764451 2.615914 11 H 2.156403 2.495695 2.427706 3.455788 3.794146 12 C 2.536834 2.764451 3.455788 3.066507 3.437919 13 H 2.821329 2.615914 3.794146 3.437919 4.063259 14 C 3.612414 3.988794 4.501311 3.760557 3.845179 15 H 3.937409 4.548659 4.676598 3.955672 3.742633 16 H 4.481434 4.695202 5.441378 4.527757 4.679639 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.612414 3.937409 4.481434 0.000000 10 H 3.988794 4.548659 4.695202 1.084947 0.000000 11 H 4.501311 4.676598 5.441378 1.086957 1.751089 12 C 3.760557 3.955672 4.527757 1.508290 2.137882 13 H 3.845179 3.742633 4.679639 2.196298 3.073244 14 C 4.390033 4.744716 4.922502 2.506171 2.634098 15 H 4.744716 5.295538 5.164937 2.766452 2.446098 16 H 4.922502 5.164937 5.364024 3.486462 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.130687 0.000000 13 H 2.558380 1.076828 0.000000 14 C 3.170814 1.315660 2.072341 0.000000 15 H 3.466728 2.092448 3.042139 1.074592 0.000000 16 H 4.079338 2.091101 2.415557 1.073284 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128362 0.764712 1.074571 2 1 0 -1.196745 0.953509 1.079211 3 1 0 0.280402 1.181022 1.991672 4 6 0 0.510307 1.445840 -0.109956 5 1 0 1.570442 1.288887 -0.215015 6 6 0 -0.128362 2.191260 -0.985977 7 1 0 -1.186207 2.367191 -0.916981 8 1 0 0.378069 2.655231 -1.810717 9 6 0 0.128362 -0.764712 1.074571 10 1 0 1.196745 -0.953509 1.079211 11 1 0 -0.280402 -1.181022 1.991672 12 6 0 -0.510307 -1.445840 -0.109956 13 1 0 -1.570442 -1.288887 -0.215015 14 6 0 0.128362 -2.191260 -0.985977 15 1 0 1.186207 -2.367191 -0.916981 16 1 0 -0.378069 -2.655231 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446582 2.1866101 1.7839108 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382879001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\point44optimin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000090 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000009267 -0.000004945 0.000002035 2 1 -0.000001416 0.000001256 0.000002362 3 1 -0.000004074 0.000001319 0.000000557 4 6 -0.000014628 0.000007112 -0.000002986 5 1 0.000003533 -0.000002598 -0.000001130 6 6 -0.000005293 -0.000006974 0.000000122 7 1 0.000002302 0.000001718 0.000001499 8 1 0.000002850 0.000003113 -0.000000020 9 6 -0.000009269 -0.000004941 -0.000002035 10 1 0.000001416 0.000001255 -0.000002362 11 1 0.000004074 0.000001318 -0.000000557 12 6 0.000014631 0.000007106 0.000002986 13 1 -0.000003534 -0.000002596 0.000001130 14 6 0.000005290 -0.000006976 -0.000000122 15 1 -0.000002301 0.000001719 -0.000001499 16 1 -0.000002849 0.000003114 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014631 RMS 0.000004749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010274 RMS 0.000003236 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.40D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20601 0.21963 Eigenvalues --- 0.22000 0.22801 0.28648 0.31563 0.32099 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62983 0.65011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61067109D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84591 0.15562 -0.00228 0.00475 -0.00399 Iteration 1 RMS(Cart)= 0.00009070 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.23D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R2 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R10 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A2 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A3 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A4 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A5 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A8 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A9 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A10 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A11 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A14 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A15 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A16 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A17 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A18 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A19 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A20 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A21 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D2 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D3 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D4 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D5 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D6 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D7 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D8 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D9 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D10 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D11 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D12 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D13 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D14 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D15 -1.11997 0.00000 0.00008 -0.00011 -0.00002 -1.11999 D16 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D17 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D18 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D19 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D20 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D21 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D22 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D23 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D24 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D25 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D26 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D27 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D28 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D29 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.411619D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3157 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4615 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9836 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.5498 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2943 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.389 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.0405 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.3201 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.9751 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7048 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(1,9,10) 109.5498 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.389 -DE/DX = 0.0 ! ! A15 A(1,9,12) 112.0405 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4615 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9836 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2943 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3201 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9751 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7048 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -178.2065 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.8382 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 64.0448 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -115.9105 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -56.1091 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -179.4799 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -62.5047 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 58.1754 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -62.5047 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 54.4705 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 175.1506 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 58.1754 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 175.1506 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -64.1694 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.3267 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 179.8392 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.7198 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -0.1143 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) -56.1091 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) 123.9356 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.2065 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 1.8382 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0448 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -115.9105 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3267 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8392 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.7198 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731907 -1.074026 -0.256677 2 1 0 -0.736059 -1.078667 -1.341606 3 1 0 -1.211912 -1.991033 0.075245 4 6 0 -1.511590 0.110655 0.256708 5 1 0 -1.537392 0.215720 1.328087 6 6 0 -2.137223 0.986798 -0.499544 7 1 0 -2.130505 0.917801 -1.571898 8 1 0 -2.680477 1.811646 -0.079498 9 6 0 0.731484 -1.074314 0.256679 10 1 0 0.735633 -1.078954 1.341608 11 1 0 1.211126 -1.991510 -0.075241 12 6 0 1.511633 0.110059 -0.256708 13 1 0 1.537476 0.215112 -1.328087 14 6 0 2.137612 0.985957 0.499543 15 1 0 2.130866 0.916964 1.571896 16 1 0 2.681190 1.810590 0.079494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084947 0.000000 3 H 1.086957 1.751089 0.000000 4 C 1.508290 2.137882 2.130687 0.000000 5 H 2.196298 3.073244 2.558380 1.076828 0.000000 6 C 2.506171 2.634098 3.170814 1.315660 2.072341 7 H 2.766452 2.446098 3.466728 2.092448 3.042139 8 H 3.486462 3.705076 4.079338 2.091101 2.415557 9 C 1.550822 2.169842 2.156403 2.536834 2.821329 10 H 2.169842 3.060313 2.495695 2.764451 2.615914 11 H 2.156403 2.495695 2.427706 3.455788 3.794146 12 C 2.536834 2.764451 3.455788 3.066507 3.437919 13 H 2.821329 2.615914 3.794146 3.437919 4.063259 14 C 3.612414 3.988794 4.501311 3.760557 3.845179 15 H 3.937409 4.548659 4.676598 3.955672 3.742633 16 H 4.481434 4.695202 5.441378 4.527757 4.679639 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.612414 3.937409 4.481434 0.000000 10 H 3.988794 4.548659 4.695202 1.084947 0.000000 11 H 4.501311 4.676598 5.441378 1.086957 1.751089 12 C 3.760557 3.955672 4.527757 1.508290 2.137882 13 H 3.845179 3.742633 4.679639 2.196298 3.073244 14 C 4.390033 4.744716 4.922502 2.506171 2.634098 15 H 4.744716 5.295538 5.164937 2.766452 2.446098 16 H 4.922502 5.164937 5.364024 3.486462 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.130687 0.000000 13 H 2.558380 1.076828 0.000000 14 C 3.170814 1.315660 2.072341 0.000000 15 H 3.466728 2.092448 3.042139 1.074592 0.000000 16 H 4.079338 2.091101 2.415557 1.073284 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128362 0.764712 1.074571 2 1 0 -1.196745 0.953509 1.079211 3 1 0 0.280402 1.181022 1.991672 4 6 0 0.510307 1.445840 -0.109956 5 1 0 1.570442 1.288887 -0.215015 6 6 0 -0.128362 2.191260 -0.985977 7 1 0 -1.186207 2.367191 -0.916981 8 1 0 0.378069 2.655231 -1.810717 9 6 0 0.128362 -0.764712 1.074571 10 1 0 1.196745 -0.953509 1.079211 11 1 0 -0.280402 -1.181022 1.991672 12 6 0 -0.510307 -1.445840 -0.109956 13 1 0 -1.570442 -1.288887 -0.215015 14 6 0 0.128362 -2.191260 -0.985977 15 1 0 1.186207 -2.367191 -0.916981 16 1 0 -0.378069 -2.655231 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446582 2.1866101 1.7839108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458653 0.391223 0.387702 0.267077 -0.041260 -0.078349 2 H 0.391223 0.501007 -0.023223 -0.050528 0.002267 0.001954 3 H 0.387702 -0.023223 0.503809 -0.048813 -0.000154 0.000533 4 C 0.267077 -0.050528 -0.048813 5.266748 0.398152 0.549010 5 H -0.041260 0.002267 -0.000154 0.398152 0.461019 -0.040205 6 C -0.078349 0.001954 0.000533 0.549010 -0.040205 5.187656 7 H -0.001964 0.002358 0.000080 -0.055068 0.002328 0.399978 8 H 0.002631 0.000056 -0.000064 -0.051146 -0.002165 0.396374 9 C 0.248416 -0.041200 -0.045026 -0.090307 -0.000404 0.000848 10 H -0.041200 0.002908 -0.001294 -0.001258 0.001946 0.000080 11 H -0.045026 -0.001294 -0.001409 0.003923 -0.000024 -0.000049 12 C -0.090307 -0.001258 0.003923 0.001762 0.000186 0.000696 13 H -0.000404 0.001946 -0.000024 0.000186 0.000019 0.000060 14 C 0.000848 0.000080 -0.000049 0.000696 0.000060 -0.000064 15 H 0.000001 0.000004 0.000000 0.000027 0.000028 0.000000 16 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000004 7 8 9 10 11 12 1 C -0.001964 0.002631 0.248416 -0.041200 -0.045026 -0.090307 2 H 0.002358 0.000056 -0.041200 0.002908 -0.001294 -0.001258 3 H 0.000080 -0.000064 -0.045026 -0.001294 -0.001409 0.003923 4 C -0.055068 -0.051146 -0.090307 -0.001258 0.003923 0.001762 5 H 0.002328 -0.002165 -0.000404 0.001946 -0.000024 0.000186 6 C 0.399978 0.396374 0.000848 0.000080 -0.000049 0.000696 7 H 0.472004 -0.021818 0.000001 0.000004 0.000000 0.000027 8 H -0.021818 0.467188 -0.000071 0.000001 0.000001 0.000006 9 C 0.000001 -0.000071 5.458653 0.391223 0.387702 0.267077 10 H 0.000004 0.000001 0.391223 0.501007 -0.023223 -0.050528 11 H 0.000000 0.000001 0.387702 -0.023223 0.503809 -0.048813 12 C 0.000027 0.000006 0.267077 -0.050528 -0.048813 5.266748 13 H 0.000028 0.000001 -0.041260 0.002267 -0.000154 0.398152 14 C 0.000000 0.000004 -0.078349 0.001954 0.000533 0.549010 15 H 0.000000 0.000000 -0.001964 0.002358 0.000080 -0.055068 16 H 0.000000 0.000000 0.002631 0.000056 -0.000064 -0.051146 13 14 15 16 1 C -0.000404 0.000848 0.000001 -0.000071 2 H 0.001946 0.000080 0.000004 0.000001 3 H -0.000024 -0.000049 0.000000 0.000001 4 C 0.000186 0.000696 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C 0.000060 -0.000064 0.000000 0.000004 7 H 0.000028 0.000000 0.000000 0.000000 8 H 0.000001 0.000004 0.000000 0.000000 9 C -0.041260 -0.078349 -0.001964 0.002631 10 H 0.002267 0.001954 0.002358 0.000056 11 H -0.000154 0.000533 0.000080 -0.000064 12 C 0.398152 0.549010 -0.055068 -0.051146 13 H 0.461019 -0.040205 0.002328 -0.002165 14 C -0.040205 5.187656 0.399978 0.396374 15 H 0.002328 0.399978 0.472004 -0.021818 16 H -0.002165 0.396374 -0.021818 0.467188 Mulliken charges: 1 1 C -0.457970 2 H 0.213698 3 H 0.224008 4 C -0.190465 5 H 0.218208 6 C -0.418525 7 H 0.202042 8 H 0.209003 9 C -0.457970 10 H 0.213698 11 H 0.224008 12 C -0.190465 13 H 0.218208 14 C -0.418525 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 4 C 0.027743 6 C -0.007480 9 C -0.020263 12 C 0.027743 14 C -0.007480 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= -0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6061 ZZZZ= -250.2974 XXXY= -11.0234 XXXZ= 0.0000 YYYX= -18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6524 N-N= 2.187382879001D+02 E-N=-9.757276558745D+02 KE= 2.312793206325D+02 Symmetry A KE= 1.166988399552D+02 Symmetry B KE= 1.145804806773D+02 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RHF|3-21G|C6H10|SFL10|11-Feb-2014| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.731 9074861,-1.0740261314,-0.2566769022|H,-0.7360591649,-1.0786667782,-1.3 41605733|H,-1.2119115361,-1.9910325301,0.0752445893|C,-1.51158951,0.11 06552899,0.2567075519|H,-1.5373915891,0.215720409,1.3280867942|C,-2.13 72233051,0.9867983712,-0.4995444499|H,-2.1305048042,0.9178008844,-1.57 18980753|H,-2.680476741,1.8116462548,-0.0794978373|C,0.7314835482,-1.0 743140933,0.2566789516|H,0.7356333977,-1.0789543018,1.3416077913|H,1.2 111260539,-1.991510285,-0.0752407862|C,1.5116325425,0.1100588841,-0.25 67077676|H,1.5374760385,0.2151117744,-1.3280872108|C,2.1376116868,0.98 59567029,0.4995425591|H,2.1308659863,0.9169639207,1.5718963164|H,2.681 190256,1.810589555,0.0794943694||Version=EM64W-G09RevD.01|State=1-A|HF =-231.691667|RMSD=4.751e-009|RMSF=4.749e-006|Dipole=-0.0000295,-0.1497 264,0.0000001|Quadrupole=-2.207322,0.3270816,1.8802404,0.0004994,-0.11 83205,0.0000248|PG=C02 [X(C6H10)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 15:46:04 2014.