Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8824. 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-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF 321G SA4213TS.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=noeigen freq hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/11=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=1,75=-5/1,2,3; 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; 1/11=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=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; ---------------------- Opt_G3_HF321G SA4213TS ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.69421 1.81586 -1.20542 H 2.66674 1.67302 -0.77074 H 1.65685 2.40002 -2.1052 C 0.60989 1.29916 -0.66672 H -0.34399 1.45954 -1.13734 C 0.59335 0.48434 0.6043 H -0.42416 0.181 0.82574 H 0.95066 1.08676 1.43322 C 1.48417 -0.78672 0.50474 H 1.1332 -1.38422 -0.33042 H 1.36018 -1.37164 1.40966 C 2.94467 -0.45221 0.31833 H 3.18728 0.13751 -0.54796 C 3.9039 -0.8234 1.13993 H 3.70465 -1.41877 2.01227 H 4.929 -0.55158 0.97395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0757 estimate D2E/DX2 ! ! R5 R(4,6) 1.5099 estimate D2E/DX2 ! ! R6 R(6,7) 1.0846 estimate D2E/DX2 ! ! R7 R(6,8) 1.0852 estimate D2E/DX2 ! ! R8 R(6,9) 1.5553 estimate D2E/DX2 ! ! R9 R(9,10) 1.0852 estimate D2E/DX2 ! ! R10 R(9,11) 1.0846 estimate D2E/DX2 ! ! R11 R(9,12) 1.5099 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2842 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.848 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8674 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.5293 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.4249 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.0435 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4552 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.8658 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.3874 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9502 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7736 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.2989 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.2989 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7736 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3874 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9502 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.8658 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4552 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0435 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4249 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5293 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.848 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8674 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2842 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.5452 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.036 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2134 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2055 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 61.6298 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -59.0264 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 0.5628 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -117.8074 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 121.5364 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -57.8803 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -174.9616 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 63.6743 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 63.4838 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -53.5975 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -174.9616 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -179.4349 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 63.4838 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -57.8803 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -58.4636 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 120.9736 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 62.1926 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -118.3702 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -179.4372 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.036 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.2055 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.5452 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2134 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694213 1.815856 -1.205417 2 1 0 2.666738 1.673017 -0.770745 3 1 0 1.656854 2.400019 -2.105201 4 6 0 0.609887 1.299156 -0.666716 5 1 0 -0.343993 1.459536 -1.137341 6 6 0 0.593354 0.484337 0.604301 7 1 0 -0.424164 0.180997 0.825739 8 1 0 0.950661 1.086755 1.433216 9 6 0 1.484174 -0.786723 0.504736 10 1 0 1.133195 -1.384217 -0.330423 11 1 0 1.360178 -1.371641 1.409661 12 6 0 2.944667 -0.452208 0.318331 13 1 0 3.187279 0.137511 -0.547964 14 6 0 3.903905 -0.823400 1.139929 15 1 0 3.704646 -1.418774 2.012266 16 1 0 4.928998 -0.551578 0.973950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074778 0.000000 3 H 1.073430 1.824601 0.000000 4 C 1.316413 2.093139 2.092195 0.000000 5 H 2.070238 3.040472 2.413432 1.075684 0.000000 6 C 2.501982 2.757287 3.484576 1.509863 2.205210 7 H 3.359447 3.785309 4.224347 2.132361 2.344094 8 H 2.836695 2.854131 3.839761 2.137979 2.902216 9 C 3.121243 3.012579 4.122731 2.547071 3.329308 10 H 3.364644 3.448524 4.212422 2.754530 3.304563 11 H 4.136466 3.966259 5.164077 3.465175 4.172168 12 C 3.004923 2.404145 3.958178 3.080389 4.072964 13 H 2.340583 1.636574 3.144221 2.829571 3.816412 14 C 4.165220 3.378365 5.096129 4.315063 5.333141 15 H 4.985795 4.287374 5.977471 4.913413 5.881851 16 H 4.562698 3.620857 5.375874 4.977120 6.025493 6 7 8 9 10 6 C 0.000000 7 H 1.084617 0.000000 8 H 1.085207 1.754870 0.000000 9 C 1.555336 2.163627 2.157924 0.000000 10 H 2.157924 2.492383 3.041290 1.085207 0.000000 11 H 2.163627 2.436293 2.492383 1.084617 1.754870 12 C 2.547071 3.465175 2.754530 1.509863 2.137979 13 H 2.859449 3.864126 3.135059 2.205210 2.565588 14 C 3.599558 4.454179 3.529357 2.501982 3.186422 15 H 3.909519 4.584123 3.767945 2.757287 3.478756 16 H 4.472982 5.405088 4.326919 3.484576 4.099122 11 12 13 14 15 11 H 0.000000 12 C 2.132361 0.000000 13 H 3.073782 1.075684 0.000000 14 C 2.616079 1.316413 2.070238 0.000000 15 H 2.421133 2.093139 3.040472 1.074778 0.000000 16 H 3.687659 2.092195 2.413432 1.073430 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639546 1.257380 -0.016901 2 1 0 0.706745 1.691145 -0.328152 3 1 0 2.409623 1.945580 0.275700 4 6 0 1.825547 -0.045579 0.008452 5 1 0 2.772128 -0.439770 0.333559 6 6 0 0.790556 -1.063768 -0.406001 7 1 0 1.198561 -2.061873 -0.288891 8 1 0 0.536792 -0.926814 -1.452195 9 6 0 -0.515539 -0.955464 0.431528 10 1 0 -0.260355 -1.082398 1.478640 11 1 0 -1.179642 -1.765049 0.148802 12 6 0 -1.219160 0.365347 0.231369 13 1 0 -0.649314 1.245307 0.472289 14 6 0 -2.449849 0.492308 -0.218329 15 1 0 -3.054926 -0.361429 -0.463607 16 1 0 -2.906222 1.453966 -0.356856 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4016603 2.3057966 1.8265179 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8762024424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723412. 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) = -231.677333773 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17283 -11.16828 -11.16799 -11.16735 -11.15535 Alpha occ. eigenvalues -- -11.15527 -1.10279 -1.04699 -0.97693 -0.87283 Alpha occ. eigenvalues -- -0.76028 -0.75214 -0.65617 -0.64944 -0.59650 Alpha occ. eigenvalues -- -0.58074 -0.55116 -0.52829 -0.52520 -0.46896 Alpha occ. eigenvalues -- -0.45202 -0.36921 -0.35180 Alpha virt. eigenvalues -- 0.17847 0.18936 0.27557 0.30157 0.30766 Alpha virt. eigenvalues -- 0.32715 0.33736 0.36117 0.36502 0.37855 Alpha virt. eigenvalues -- 0.39771 0.42387 0.46001 0.50662 0.53584 Alpha virt. eigenvalues -- 0.57835 0.60729 0.84530 0.90859 0.92684 Alpha virt. eigenvalues -- 0.96553 0.98939 1.02150 1.03873 1.04311 Alpha virt. eigenvalues -- 1.09073 1.10292 1.12151 1.12421 1.13894 Alpha virt. eigenvalues -- 1.19892 1.23605 1.24786 1.31736 1.34165 Alpha virt. eigenvalues -- 1.34826 1.38488 1.39808 1.41627 1.44312 Alpha virt. eigenvalues -- 1.45355 1.47285 1.61637 1.65291 1.68093 Alpha virt. eigenvalues -- 1.75856 1.80637 2.00404 2.10706 2.37331 Alpha virt. eigenvalues -- 2.49588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248992 0.404174 0.396409 0.524681 -0.042726 -0.086454 2 H 0.404174 0.472244 -0.021281 -0.057294 0.002148 -0.001673 3 H 0.396409 -0.021281 0.461539 -0.048435 -0.002317 0.002366 4 C 0.524681 -0.057294 -0.048435 5.309309 0.405915 0.259500 5 H -0.042726 0.002148 -0.002317 0.405915 0.447515 -0.036574 6 C -0.086454 -0.001673 0.002366 0.259500 -0.036574 5.467471 7 H 0.003220 0.000021 -0.000052 -0.043994 -0.002801 0.389166 8 H -0.001615 0.000470 -0.000029 -0.046191 0.001618 0.385095 9 C 0.002448 0.000736 -0.000035 -0.089774 0.001897 0.253373 10 H 0.001181 0.000140 -0.000006 -0.000375 0.000060 -0.048702 11 H -0.000120 -0.000028 0.000001 0.003913 -0.000035 -0.039989 12 C -0.021137 -0.006059 0.000284 0.002314 -0.000075 -0.085967 13 H -0.005151 -0.004546 0.000331 0.003322 -0.000001 -0.000949 14 C 0.000067 0.000676 0.000000 0.000196 0.000000 0.000813 15 H -0.000012 -0.000013 0.000000 0.000002 0.000000 0.000004 16 H 0.000011 0.000018 0.000000 0.000003 0.000000 -0.000073 7 8 9 10 11 12 1 C 0.003220 -0.001615 0.002448 0.001181 -0.000120 -0.021137 2 H 0.000021 0.000470 0.000736 0.000140 -0.000028 -0.006059 3 H -0.000052 -0.000029 -0.000035 -0.000006 0.000001 0.000284 4 C -0.043994 -0.046191 -0.089774 -0.000375 0.003913 0.002314 5 H -0.002801 0.001618 0.001897 0.000060 -0.000035 -0.000075 6 C 0.389166 0.385095 0.253373 -0.048702 -0.039989 -0.085967 7 H 0.498926 -0.022772 -0.038104 -0.000924 -0.002468 0.003614 8 H -0.022772 0.487578 -0.043754 0.003268 -0.000676 -0.000674 9 C -0.038104 -0.043754 5.429194 0.384107 0.391777 0.271070 10 H -0.000924 0.003268 0.384107 0.505011 -0.022165 -0.048134 11 H -0.002468 -0.000676 0.391777 -0.022165 0.498605 -0.051698 12 C 0.003614 -0.000674 0.271070 -0.048134 -0.051698 5.321264 13 H -0.000058 0.000430 -0.039134 -0.000260 0.002284 0.396467 14 C -0.000042 0.000891 -0.078555 0.000683 0.001911 0.540997 15 H -0.000002 0.000026 -0.001676 0.000072 0.002348 -0.055282 16 H 0.000001 -0.000009 0.002619 -0.000063 0.000065 -0.052418 13 14 15 16 1 C -0.005151 0.000067 -0.000012 0.000011 2 H -0.004546 0.000676 -0.000013 0.000018 3 H 0.000331 0.000000 0.000000 0.000000 4 C 0.003322 0.000196 0.000002 0.000003 5 H -0.000001 0.000000 0.000000 0.000000 6 C -0.000949 0.000813 0.000004 -0.000073 7 H -0.000058 -0.000042 -0.000002 0.000001 8 H 0.000430 0.000891 0.000026 -0.000009 9 C -0.039134 -0.078555 -0.001676 0.002619 10 H -0.000260 0.000683 0.000072 -0.000063 11 H 0.002284 0.001911 0.002348 0.000065 12 C 0.396467 0.540997 -0.055282 -0.052418 13 H 0.454462 -0.041311 0.002248 -0.001804 14 C -0.041311 5.196251 0.399977 0.397644 15 H 0.002248 0.399977 0.471983 -0.021866 16 H -0.001804 0.397644 -0.021866 0.468184 Mulliken charges: 1 1 C -0.423968 2 H 0.210267 3 H 0.211226 4 C -0.223093 5 H 0.225377 6 C -0.457408 7 H 0.216269 8 H 0.236345 9 C -0.446189 10 H 0.226108 11 H 0.216276 12 C -0.214565 13 H 0.233673 14 C -0.420198 15 H 0.202191 16 H 0.207689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002474 4 C 0.002284 6 C -0.004794 9 C -0.003805 12 C 0.019107 14 C -0.010318 Electronic spatial extent (au): = 707.2872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2301 Y= -0.3604 Z= 0.0404 Tot= 0.4295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3809 YY= -36.4259 ZZ= -41.7157 XY= -0.3958 XZ= 2.0019 YZ= 0.1751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4599 YY= 2.4149 ZZ= -2.8748 XY= -0.3958 XZ= 2.0019 YZ= 0.1751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3066 YYY= 2.2273 ZZZ= 0.1165 XYY= 0.0164 XXY= -1.1574 XXZ= -0.4090 XZZ= 0.3971 YZZ= -2.3161 YYZ= 0.2641 XYZ= 0.9142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -622.0888 YYYY= -240.5261 ZZZZ= -78.1628 XXXY= -1.3622 XXXZ= 24.3719 YYYX= -0.2980 YYYZ= 0.9380 ZZZX= 0.8964 ZZZY= -0.1613 XXYY= -136.5255 XXZZ= -133.9472 YYZZ= -57.8490 XXYZ= 1.2083 YYXZ= 4.1172 ZZXY= -0.5190 N-N= 2.218762024424D+02 E-N=-9.819940050800D+02 KE= 2.313439619332D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001076447 0.007713665 -0.003602740 2 1 -0.008348784 0.013004142 -0.003614416 3 1 -0.000980007 -0.000349581 -0.000575709 4 6 -0.001257287 0.002058147 -0.002032795 5 1 0.000718412 0.000299096 -0.001079205 6 6 0.003166072 -0.002291284 0.002925003 7 1 0.001122127 0.000178346 0.000742206 8 1 -0.001308928 -0.000318802 0.000311290 9 6 -0.001255241 -0.000137714 0.000077251 10 1 0.000350271 -0.000228370 -0.000580082 11 1 0.000303876 -0.000546667 -0.000273124 12 6 0.004509285 -0.004398231 0.000205185 13 1 0.001993073 -0.014395898 0.005897970 14 6 -0.000535768 -0.000770726 0.001352148 15 1 0.000301720 0.000669396 0.000646347 16 1 0.000144731 -0.000485520 -0.000399329 ------------------------------------------------------------------- Cartesian Forces: Max 0.014395898 RMS 0.003704193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058951875 RMS 0.014045627 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09233 0.09233 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27202 0.31364 0.31364 Eigenvalues --- 0.35372 0.35372 0.35442 0.35442 0.36521 Eigenvalues --- 0.36521 0.36633 0.36633 0.36800 0.36800 Eigenvalues --- 0.62834 0.62834 RFO step: Lambda=-6.00427131D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.30169397 RMS(Int)= 0.01852580 Iteration 2 RMS(Cart)= 0.04145443 RMS(Int)= 0.00168161 Iteration 3 RMS(Cart)= 0.00103796 RMS(Int)= 0.00164770 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00164770 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00164770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 -0.01074 0.00000 -0.01880 -0.01880 2.01224 R2 2.02849 0.00033 0.00000 0.00057 0.00057 2.02906 R3 2.48766 0.00439 0.00000 0.00475 0.00475 2.49241 R4 2.03275 -0.00012 0.00000 -0.00021 -0.00021 2.03254 R5 2.85323 0.02135 0.00000 0.04262 0.04262 2.89585 R6 2.04963 -0.00095 0.00000 -0.00171 -0.00171 2.04792 R7 2.05074 -0.00037 0.00000 -0.00067 -0.00067 2.05008 R8 2.93916 0.01947 0.00000 0.04374 0.04374 2.98290 R9 2.05074 0.00046 0.00000 0.00083 0.00083 2.05157 R10 2.04963 0.00003 0.00000 0.00006 0.00006 2.04969 R11 2.85323 0.00096 0.00000 0.00191 0.00191 2.85514 R12 2.03275 -0.01219 0.00000 -0.02139 -0.02139 2.01136 R13 2.48766 0.00110 0.00000 0.00119 0.00119 2.48885 R14 2.03104 0.00010 0.00000 0.00017 0.00017 2.03121 R15 2.02849 0.00008 0.00000 0.00013 0.00013 2.02862 A1 2.02954 -0.00357 0.00000 -0.01207 -0.01264 2.01690 A2 2.12665 0.00928 0.00000 0.03151 0.03094 2.15759 A3 2.12699 -0.00568 0.00000 -0.01921 -0.01978 2.10721 A4 2.08618 -0.02093 0.00000 -0.05689 -0.05723 2.02895 A5 2.17162 0.03911 0.00000 0.10411 0.10376 2.27539 A6 2.02534 -0.01822 0.00000 -0.04765 -0.04801 1.97733 A7 1.91035 -0.01952 0.00000 -0.06919 -0.06469 1.84566 A8 1.91752 -0.01491 0.00000 -0.01279 -0.02005 1.89747 A9 1.96153 0.05895 0.00000 0.16474 0.16301 2.12454 A10 1.88409 0.00691 0.00000 -0.00821 -0.00992 1.87417 A11 1.89846 -0.02527 0.00000 -0.09144 -0.08760 1.81086 A12 1.89017 -0.00783 0.00000 0.01089 0.00529 1.89547 A13 1.89017 -0.01031 0.00000 -0.01066 -0.01307 1.87710 A14 1.89846 -0.01665 0.00000 -0.05320 -0.05142 1.84704 A15 1.96153 0.04923 0.00000 0.13709 0.13674 2.09827 A16 1.88409 0.00620 0.00000 -0.00398 -0.00559 1.87850 A17 1.91752 -0.01248 0.00000 -0.01746 -0.02046 1.89706 A18 1.91035 -0.01734 0.00000 -0.05653 -0.05487 1.85549 A19 2.02534 0.00577 0.00000 0.01819 0.01804 2.04339 A20 2.17162 -0.00393 0.00000 -0.01042 -0.01056 2.16106 A21 2.08618 -0.00182 0.00000 -0.00751 -0.00765 2.07853 A22 2.12665 0.00065 0.00000 0.00220 0.00220 2.12885 A23 2.12699 -0.00038 0.00000 -0.00129 -0.00129 2.12570 A24 2.02954 -0.00027 0.00000 -0.00090 -0.00090 2.02864 D1 -3.13365 -0.01125 0.00000 -0.09575 -0.09560 3.05393 D2 0.01808 -0.00570 0.00000 -0.04172 -0.04183 -0.02375 D3 0.00372 -0.00318 0.00000 -0.03032 -0.03021 -0.02648 D4 -3.12773 0.00237 0.00000 0.02371 0.02356 -3.10416 D5 3.14159 -0.01253 0.00000 -0.11727 -0.11628 3.02531 D6 1.07564 -0.00032 0.00000 -0.05802 -0.05818 1.01747 D7 -1.03020 -0.01920 0.00000 -0.17239 -0.17347 -1.20368 D8 0.00982 -0.00713 0.00000 -0.06485 -0.06370 -0.05388 D9 -2.05613 0.00508 0.00000 -0.00561 -0.00559 -2.06172 D10 2.12121 -0.01379 0.00000 -0.11998 -0.12089 2.00032 D11 -1.01020 0.00250 0.00000 0.03896 0.04100 -0.96920 D12 -3.05366 0.00989 0.00000 0.07857 0.08040 -2.97326 D13 1.11133 0.01129 0.00000 0.09758 0.10075 1.21208 D14 1.10800 -0.00128 0.00000 -0.00442 -0.00591 1.10209 D15 -0.93545 0.00611 0.00000 0.03519 0.03349 -0.90196 D16 -3.05366 0.00751 0.00000 0.05419 0.05384 -2.99981 D17 -3.13173 -0.01116 0.00000 -0.05803 -0.05951 3.09195 D18 1.10800 -0.00377 0.00000 -0.01842 -0.02011 1.08789 D19 -1.01020 -0.00237 0.00000 0.00058 0.00024 -1.00996 D20 -1.02038 -0.00869 0.00000 -0.07891 -0.07972 -1.10010 D21 2.11139 -0.00541 0.00000 -0.04696 -0.04759 2.06380 D22 1.08547 0.00227 0.00000 -0.01349 -0.01372 1.07175 D23 -2.06595 0.00556 0.00000 0.01846 0.01841 -2.04754 D24 -3.13177 -0.00805 0.00000 -0.06276 -0.06198 3.08944 D25 0.00000 -0.00476 0.00000 -0.03080 -0.02985 -0.02985 D26 0.01808 -0.00246 0.00000 -0.02260 -0.02247 -0.00439 D27 -3.12773 -0.00227 0.00000 -0.02102 -0.02089 3.13457 D28 -3.13365 0.00097 0.00000 0.01052 0.01040 -3.12326 D29 0.00372 0.00117 0.00000 0.01211 0.01198 0.01571 Item Value Threshold Converged? Maximum Force 0.058952 0.000450 NO RMS Force 0.014046 0.000300 NO Maximum Displacement 1.176905 0.001800 NO RMS Displacement 0.331224 0.001200 NO Predicted change in Energy=-3.439376D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427010 2.152919 -1.372769 2 1 0 2.430453 2.295809 -1.046356 3 1 0 1.133777 2.724784 -2.232934 4 6 0 0.557392 1.384857 -0.745540 5 1 0 -0.447015 1.391014 -1.130228 6 6 0 0.720163 0.521331 0.509900 7 1 0 -0.271915 0.153862 0.744801 8 1 0 1.033272 1.156926 1.331417 9 6 0 1.612819 -0.780503 0.511948 10 1 0 1.252441 -1.425792 -0.283259 11 1 0 1.410156 -1.276681 1.454919 12 6 0 3.115926 -0.672121 0.403924 13 1 0 3.508171 -0.249969 -0.490953 14 6 0 3.949676 -1.088904 1.334384 15 1 0 3.604701 -1.537449 2.248245 16 1 0 5.013564 -1.001440 1.220823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064829 0.000000 3 H 1.073732 1.809242 0.000000 4 C 1.318928 2.104443 2.083258 0.000000 5 H 2.037473 3.017534 2.343886 1.075573 0.000000 6 C 2.589625 2.914755 3.542516 1.532417 2.192869 7 H 3.371450 3.885740 4.177620 2.103381 2.253206 8 H 2.908548 2.983785 3.895238 2.142933 2.881969 9 C 3.491653 3.544083 4.477822 2.717348 3.413963 10 H 3.744954 3.977479 4.587221 2.931986 3.397043 11 H 4.445026 4.478846 5.448703 3.557107 4.153151 12 C 3.740311 3.373691 4.735071 3.478293 4.393711 13 H 3.298894 2.819740 4.185858 3.382982 4.329549 14 C 4.919546 4.408202 5.932896 4.685420 5.617401 15 H 5.610070 5.189134 6.659809 5.175781 6.033769 16 H 5.435078 4.762816 6.392647 5.423879 6.408526 6 7 8 9 10 6 C 0.000000 7 H 1.083711 0.000000 8 H 1.084854 1.747504 0.000000 9 C 1.578483 2.116478 2.181980 0.000000 10 H 2.168804 2.424020 3.053792 1.085645 0.000000 11 H 2.145227 2.319501 2.465712 1.084648 1.751677 12 C 2.678664 3.503700 2.922859 1.510876 2.124340 13 H 3.060980 3.997401 3.380164 2.208989 2.552257 14 C 3.701673 4.440034 3.680920 2.496480 3.163122 15 H 3.947274 4.488766 3.835684 2.748688 3.457471 16 H 4.610590 5.431170 4.529183 3.480860 4.072885 11 12 13 14 15 11 H 0.000000 12 C 2.092781 0.000000 13 H 3.040102 1.064365 0.000000 14 C 2.549303 1.317043 2.056840 0.000000 15 H 2.348061 2.095044 3.028221 1.074868 0.000000 16 H 3.621479 2.092082 2.400228 1.073502 1.824225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.204227 1.107646 -0.044274 2 1 0 1.531004 1.815591 -0.467882 3 1 0 3.153118 1.500600 0.268924 4 6 0 1.947484 -0.183155 0.042256 5 1 0 2.743914 -0.802678 0.414741 6 6 0 0.705507 -0.978262 -0.374397 7 1 0 0.963922 -2.021524 -0.235629 8 1 0 0.533636 -0.825199 -1.434558 9 6 0 -0.669830 -0.827997 0.385524 10 1 0 -0.487781 -1.034149 1.435755 11 1 0 -1.307646 -1.616853 0.001652 12 6 0 -1.464429 0.452204 0.273975 13 1 0 -1.011906 1.337893 0.652987 14 6 0 -2.676358 0.520574 -0.237059 15 1 0 -3.183443 -0.347443 -0.617523 16 1 0 -3.214421 1.447709 -0.294621 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2217016 1.7899705 1.5267149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9373973917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999264 -0.002349 0.005286 0.037930 Ang= -4.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722786. 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) = -231.679593284 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003119816 -0.001084609 0.006435230 2 1 0.007778575 -0.002815054 0.002124648 3 1 -0.000490857 -0.000403099 -0.000067359 4 6 0.000434299 -0.006747431 -0.004522420 5 1 -0.000702984 -0.003782461 -0.001858408 6 6 0.007018996 0.003101372 0.002847411 7 1 -0.000306190 0.002217217 0.003534944 8 1 0.001120819 -0.001040515 0.000848819 9 6 -0.003767573 -0.000405814 -0.004675755 10 1 -0.000489100 -0.000430803 -0.000414230 11 1 -0.004179640 -0.000995321 -0.000893373 12 6 -0.004108546 0.007712827 0.004064175 13 1 0.001518167 0.004549119 -0.007803835 14 6 -0.000598111 0.000251117 0.000562084 15 1 0.000024706 0.000675446 0.000318621 16 1 -0.000132745 -0.000801991 -0.000500553 ------------------------------------------------------------------- Cartesian Forces: Max 0.007803835 RMS 0.003331427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028096020 RMS 0.006677871 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.26D-03 DEPred=-3.44D-02 R= 6.57D-02 Trust test= 6.57D-02 RLast= 4.54D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Linear search step of 0.166 exceeds DXMaxT= 0.150 but not scaled. Quartic linear search produced a step of -0.56096. Iteration 1 RMS(Cart)= 0.17357312 RMS(Int)= 0.00589071 Iteration 2 RMS(Cart)= 0.01331531 RMS(Int)= 0.00040567 Iteration 3 RMS(Cart)= 0.00006748 RMS(Int)= 0.00040452 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01224 0.00760 0.01055 0.00000 0.01055 2.02278 R2 2.02906 -0.00003 -0.00032 0.00000 -0.00032 2.02874 R3 2.49241 -0.00380 -0.00267 0.00000 -0.00267 2.48975 R4 2.03254 0.00130 0.00012 0.00000 0.00012 2.03266 R5 2.89585 -0.01050 -0.02391 0.00000 -0.02391 2.87194 R6 2.04792 0.00029 0.00096 0.00000 0.00096 2.04888 R7 2.05008 0.00036 0.00037 0.00000 0.00037 2.05045 R8 2.98290 -0.01535 -0.02454 0.00000 -0.02454 2.95836 R9 2.05157 0.00072 -0.00046 0.00000 -0.00046 2.05111 R10 2.04969 0.00046 -0.00003 0.00000 -0.00003 2.04965 R11 2.85514 -0.00215 -0.00107 0.00000 -0.00107 2.85407 R12 2.01136 0.00892 0.01200 0.00000 0.01200 2.02336 R13 2.48885 -0.00022 -0.00067 0.00000 -0.00067 2.48818 R14 2.03121 -0.00002 -0.00010 0.00000 -0.00010 2.03111 R15 2.02862 -0.00014 -0.00008 0.00000 -0.00008 2.02855 A1 2.01690 0.00185 0.00709 0.00000 0.00723 2.02413 A2 2.15759 -0.00234 -0.01736 0.00000 -0.01722 2.14037 A3 2.10721 0.00063 0.01109 0.00000 0.01123 2.11844 A4 2.02895 0.00996 0.03211 0.00000 0.03219 2.06113 A5 2.27539 -0.01733 -0.05821 0.00000 -0.05812 2.21726 A6 1.97733 0.00740 0.02693 0.00000 0.02701 2.00435 A7 1.84566 0.00848 0.03629 0.00000 0.03522 1.88088 A8 1.89747 0.00975 0.01124 0.00000 0.01304 1.91052 A9 2.12454 -0.02810 -0.09144 0.00000 -0.09112 2.03342 A10 1.87417 -0.00417 0.00557 0.00000 0.00602 1.88018 A11 1.81086 0.00884 0.04914 0.00000 0.04825 1.85911 A12 1.89547 0.00682 -0.00297 0.00000 -0.00164 1.89383 A13 1.87710 0.00718 0.00733 0.00000 0.00791 1.88502 A14 1.84704 0.00471 0.02884 0.00000 0.02842 1.87546 A15 2.09827 -0.02456 -0.07671 0.00000 -0.07664 2.02163 A16 1.87850 -0.00353 0.00313 0.00000 0.00353 1.88203 A17 1.89706 0.00686 0.01147 0.00000 0.01222 1.90928 A18 1.85549 0.01056 0.03078 0.00000 0.03038 1.88587 A19 2.04339 -0.00205 -0.01012 0.00000 -0.01009 2.03330 A20 2.16106 0.00029 0.00593 0.00000 0.00596 2.16702 A21 2.07853 0.00176 0.00429 0.00000 0.00433 2.08286 A22 2.12885 0.00014 -0.00123 0.00000 -0.00123 2.12761 A23 2.12570 -0.00020 0.00072 0.00000 0.00072 2.12642 A24 2.02864 0.00006 0.00051 0.00000 0.00051 2.02914 D1 3.05393 0.00334 0.05363 0.00000 0.05360 3.10753 D2 -0.02375 0.00208 0.02347 0.00000 0.02350 -0.00026 D3 -0.02648 0.00048 0.01694 0.00000 0.01691 -0.00957 D4 -3.10416 -0.00078 -0.01322 0.00000 -0.01319 -3.11735 D5 3.02531 0.00140 0.06523 0.00000 0.06498 3.09029 D6 1.01747 -0.00265 0.03263 0.00000 0.03263 1.05010 D7 -1.20368 0.00236 0.09731 0.00000 0.09762 -1.10605 D8 -0.05388 0.00006 0.03573 0.00000 0.03544 -0.01844 D9 -2.06172 -0.00399 0.00314 0.00000 0.00310 -2.05862 D10 2.00032 0.00102 0.06782 0.00000 0.06809 2.06841 D11 -0.96920 -0.00039 -0.02300 0.00000 -0.02352 -0.99273 D12 -2.97326 -0.00190 -0.04510 0.00000 -0.04558 -3.01884 D13 1.21208 -0.00356 -0.05652 0.00000 -0.05734 1.15473 D14 1.10209 0.00095 0.00331 0.00000 0.00370 1.10579 D15 -0.90196 -0.00056 -0.01879 0.00000 -0.01835 -0.92032 D16 -2.99981 -0.00222 -0.03020 0.00000 -0.03012 -3.02993 D17 3.09195 0.00328 0.03338 0.00000 0.03378 3.12572 D18 1.08789 0.00178 0.01128 0.00000 0.01172 1.09961 D19 -1.00996 0.00011 -0.00014 0.00000 -0.00004 -1.01000 D20 -1.10010 0.00063 0.04472 0.00000 0.04493 -1.05517 D21 2.06380 0.00050 0.02670 0.00000 0.02687 2.09066 D22 1.07175 -0.00268 0.00770 0.00000 0.00774 1.07949 D23 -2.04754 -0.00282 -0.01033 0.00000 -0.01032 -2.05787 D24 3.08944 0.00199 0.03477 0.00000 0.03457 3.12401 D25 -0.02985 0.00185 0.01675 0.00000 0.01651 -0.01334 D26 -0.00439 -0.00060 0.01261 0.00000 0.01257 0.00818 D27 3.13457 -0.00076 0.01172 0.00000 0.01169 -3.13693 D28 -3.12326 -0.00069 -0.00583 0.00000 -0.00580 -3.12906 D29 0.01571 -0.00085 -0.00672 0.00000 -0.00669 0.00902 Item Value Threshold Converged? Maximum Force 0.028096 0.000450 NO RMS Force 0.006678 0.000300 NO Maximum Displacement 0.643913 0.001800 NO RMS Displacement 0.183342 0.001200 NO Predicted change in Energy=-2.071576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579442 1.970380 -1.283709 2 1 0 2.577506 1.955065 -0.897172 3 1 0 1.427542 2.556372 -2.170319 4 6 0 0.582359 1.335440 -0.701878 5 1 0 -0.397847 1.426399 -1.135368 6 6 0 0.644868 0.499022 0.565475 7 1 0 -0.361702 0.165719 0.791876 8 1 0 0.981472 1.117777 1.390810 9 6 0 1.537599 -0.785844 0.511303 10 1 0 1.183775 -1.405955 -0.306232 11 1 0 1.378691 -1.331624 1.435043 12 6 0 3.021329 -0.550193 0.356240 13 1 0 3.332969 -0.031873 -0.527307 14 6 0 3.927376 -0.943437 1.226935 15 1 0 3.661702 -1.476560 2.121602 16 1 0 4.973511 -0.752046 1.081024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070410 0.000000 3 H 1.073563 1.817936 0.000000 4 C 1.317517 2.098258 2.088379 0.000000 5 H 2.056112 3.031329 2.383277 1.075635 0.000000 6 C 2.541221 2.827453 3.511386 1.519765 2.200034 7 H 3.366437 3.833222 4.206093 2.119151 2.303235 8 H 2.870113 2.912600 3.866545 2.141498 2.894710 9 C 3.289467 3.252351 4.286446 2.623764 3.369198 10 H 3.537181 3.686210 4.385690 2.834340 3.348316 11 H 4.281956 4.204606 5.302597 3.509104 4.167708 12 C 3.334930 2.836254 4.309803 3.259418 4.221680 13 H 2.766952 2.157649 3.609592 3.076667 4.051579 14 C 4.506269 3.838658 5.480800 4.483608 5.468469 15 H 5.273836 4.697289 6.298936 5.036044 5.959443 16 H 4.952098 4.120989 5.838729 5.178664 6.205603 6 7 8 9 10 6 C 0.000000 7 H 1.084219 0.000000 8 H 1.085052 1.751929 0.000000 9 C 1.565499 2.142788 2.169466 0.000000 10 H 2.163153 2.462620 3.047966 1.085399 0.000000 11 H 2.155437 2.384254 2.481795 1.084630 1.753726 12 C 2.606185 3.485285 2.830808 1.510308 2.132558 13 H 2.949900 3.928089 3.245059 2.206929 2.560471 14 C 3.645968 4.451482 3.599140 2.499599 3.176770 15 H 3.927562 4.544561 3.801089 2.753536 3.469796 16 H 4.535209 5.421292 4.419116 3.482990 4.088298 11 12 13 14 15 11 H 0.000000 12 C 2.114878 0.000000 13 H 3.059309 1.070715 0.000000 14 C 2.586464 1.316689 2.064372 0.000000 15 H 2.388411 2.093976 3.035111 1.074817 0.000000 16 H 3.658412 2.092145 2.407645 1.073462 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903304 1.194012 -0.031164 2 1 0 1.077735 1.769916 -0.395235 3 1 0 2.769666 1.752153 0.269554 4 6 0 1.881760 -0.122145 0.024693 5 1 0 2.764116 -0.628848 0.373537 6 6 0 0.742950 -1.037646 -0.393225 7 1 0 1.076932 -2.061074 -0.264450 8 1 0 0.528458 -0.890192 -1.446595 9 6 0 -0.593854 -0.901265 0.409982 10 1 0 -0.372781 -1.066127 1.459762 11 1 0 -1.253868 -1.696473 0.080667 12 6 0 -1.325868 0.410258 0.251575 13 1 0 -0.798918 1.291271 0.555829 14 6 0 -2.548349 0.521840 -0.224617 15 1 0 -3.118922 -0.335801 -0.531423 16 1 0 -3.032078 1.474850 -0.325106 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6805150 2.0544330 1.6826433 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9782725223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 -0.001241 0.002253 0.020727 Ang= -2.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.001076 -0.003062 -0.017299 Ang= 2.02 deg. Keep R1 ints in memory in canonical form, NReq=4723172. 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) = -231.685160983 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000839438 0.001229649 0.001748431 2 1 0.001145345 0.000932737 0.000829586 3 1 -0.000429447 -0.000521338 -0.000308639 4 6 0.000017904 -0.002046465 -0.002499415 5 1 -0.000115420 -0.001318185 -0.001314444 6 6 0.005688418 -0.000574488 0.001871811 7 1 0.000472741 0.001093451 0.002124652 8 1 -0.000128853 -0.000603333 0.000421210 9 6 -0.002292434 0.000589417 -0.002088319 10 1 -0.000013075 -0.000317204 -0.000523239 11 1 -0.001707546 -0.000916105 -0.000538950 12 6 -0.001510580 0.002974737 0.001878502 13 1 0.000038286 -0.000380637 -0.002250239 14 6 -0.000434827 -0.000136152 0.000683823 15 1 0.000109098 0.000538164 0.000350799 16 1 -0.000000173 -0.000544246 -0.000385570 ------------------------------------------------------------------- Cartesian Forces: Max 0.005688418 RMS 0.001451224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004698340 RMS 0.001225628 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00635 0.00684 0.01692 0.01725 Eigenvalues --- 0.03191 0.03194 0.03195 0.03261 0.03755 Eigenvalues --- 0.04051 0.05380 0.05437 0.09779 0.09869 Eigenvalues --- 0.13065 0.13224 0.15902 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.21896 0.22016 Eigenvalues --- 0.22068 0.24295 0.28132 0.31363 0.31974 Eigenvalues --- 0.35372 0.35376 0.35442 0.35446 0.36516 Eigenvalues --- 0.36584 0.36633 0.36800 0.36800 0.37338 Eigenvalues --- 0.62833 0.62942 RFO step: Lambda=-2.93339501D-03 EMin= 2.32092398D-03 Quartic linear search produced a step of -0.00074. Iteration 1 RMS(Cart)= 0.09050381 RMS(Int)= 0.00479567 Iteration 2 RMS(Cart)= 0.00730399 RMS(Int)= 0.00005949 Iteration 3 RMS(Cart)= 0.00002716 RMS(Int)= 0.00005802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02278 0.00135 -0.00001 0.00543 0.00542 2.02820 R2 2.02874 0.00003 0.00000 0.00002 0.00002 2.02876 R3 2.48975 -0.00030 0.00000 -0.00090 -0.00090 2.48885 R4 2.03266 0.00052 0.00000 0.00140 0.00140 2.03406 R5 2.87194 0.00035 0.00002 -0.00296 -0.00294 2.86900 R6 2.04888 -0.00033 0.00000 -0.00077 -0.00077 2.04810 R7 2.05045 -0.00006 0.00000 -0.00013 -0.00013 2.05032 R8 2.95836 -0.00470 0.00002 -0.02118 -0.02117 2.93720 R9 2.05111 0.00058 0.00000 0.00152 0.00152 2.05263 R10 2.04965 0.00025 0.00000 0.00069 0.00069 2.05034 R11 2.85407 -0.00141 0.00000 -0.00463 -0.00463 2.84944 R12 2.02336 0.00168 -0.00001 0.00657 0.00656 2.02991 R13 2.48818 0.00025 0.00000 0.00027 0.00027 2.48846 R14 2.03111 0.00000 0.00000 -0.00002 -0.00002 2.03109 R15 2.02855 -0.00004 0.00000 -0.00013 -0.00013 2.02842 A1 2.02413 0.00018 -0.00001 0.00224 0.00223 2.02636 A2 2.14037 0.00071 0.00001 0.00123 0.00124 2.14161 A3 2.11844 -0.00090 -0.00001 -0.00360 -0.00362 2.11483 A4 2.06113 0.00015 -0.00002 0.00559 0.00555 2.06669 A5 2.21726 -0.00070 0.00004 -0.01327 -0.01323 2.20403 A6 2.00435 0.00055 -0.00002 0.00744 0.00741 2.01176 A7 1.88088 0.00146 -0.00003 0.00851 0.00828 1.88916 A8 1.91052 0.00130 -0.00001 0.01751 0.01761 1.92812 A9 2.03342 -0.00320 0.00007 -0.02814 -0.02804 2.00538 A10 1.88018 -0.00118 0.00000 -0.01133 -0.01138 1.86881 A11 1.85911 -0.00018 -0.00004 -0.00283 -0.00292 1.85619 A12 1.89383 0.00181 0.00000 0.01596 0.01611 1.90994 A13 1.88502 0.00165 -0.00001 0.00933 0.00931 1.89432 A14 1.87546 -0.00011 -0.00002 0.00063 0.00072 1.87618 A15 2.02163 -0.00347 0.00006 -0.02836 -0.02826 1.99336 A16 1.88203 -0.00084 0.00000 -0.00467 -0.00475 1.87728 A17 1.90928 0.00066 -0.00001 0.00452 0.00448 1.91376 A18 1.88587 0.00219 -0.00002 0.01948 0.01942 1.90529 A19 2.03330 -0.00044 0.00001 -0.00485 -0.00496 2.02834 A20 2.16702 -0.00035 0.00000 -0.00047 -0.00059 2.16643 A21 2.08286 0.00079 0.00000 0.00521 0.00508 2.08794 A22 2.12761 0.00029 0.00000 0.00155 0.00155 2.12917 A23 2.12642 -0.00023 0.00000 -0.00126 -0.00126 2.12517 A24 2.02914 -0.00006 0.00000 -0.00030 -0.00030 2.02884 D1 3.10753 -0.00096 -0.00004 -0.02336 -0.02340 3.08412 D2 -0.00026 -0.00072 -0.00002 -0.01458 -0.01460 -0.01486 D3 -0.00957 -0.00057 -0.00001 -0.01695 -0.01697 -0.02653 D4 -3.11735 -0.00032 0.00001 -0.00818 -0.00817 -3.12552 D5 3.09029 -0.00142 -0.00005 -0.18200 -0.18200 2.90829 D6 1.05010 -0.00153 -0.00002 -0.18270 -0.18279 0.86731 D7 -1.10605 -0.00264 -0.00007 -0.19757 -0.19763 -1.30368 D8 -0.01844 -0.00118 -0.00003 -0.17345 -0.17343 -0.19186 D9 -2.05862 -0.00129 0.00000 -0.17415 -0.17422 -2.23284 D10 2.06841 -0.00239 -0.00005 -0.18902 -0.18906 1.87935 D11 -0.99273 0.00057 0.00002 0.04097 0.04092 -0.95181 D12 -3.01884 0.00077 0.00003 0.04135 0.04134 -2.97749 D13 1.15473 0.00030 0.00004 0.03434 0.03428 1.18902 D14 1.10579 0.00028 0.00000 0.03193 0.03199 1.13778 D15 -0.92032 0.00048 0.00001 0.03232 0.03241 -0.88790 D16 -3.02993 0.00001 0.00002 0.02530 0.02535 -3.00458 D17 3.12572 -0.00030 -0.00003 0.02512 0.02512 -3.13235 D18 1.09961 -0.00010 -0.00001 0.02551 0.02554 1.12515 D19 -1.01000 -0.00057 0.00000 0.01850 0.01848 -0.99152 D20 -1.05517 -0.00135 -0.00003 -0.08854 -0.08862 -1.14378 D21 2.09066 -0.00073 -0.00002 -0.05963 -0.05976 2.03091 D22 1.07949 -0.00115 -0.00001 -0.09307 -0.09307 0.98642 D23 -2.05787 -0.00053 0.00001 -0.06416 -0.06421 -2.12208 D24 3.12401 -0.00056 -0.00003 -0.08522 -0.08511 3.03890 D25 -0.01334 0.00007 -0.00001 -0.05631 -0.05626 -0.06960 D26 0.00818 -0.00086 -0.00001 -0.02969 -0.02974 -0.02156 D27 -3.13693 -0.00089 -0.00001 -0.03056 -0.03062 3.11564 D28 -3.12906 -0.00022 0.00000 0.00001 0.00007 -3.12899 D29 0.00902 -0.00025 0.00000 -0.00086 -0.00081 0.00821 Item Value Threshold Converged? Maximum Force 0.004698 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.356959 0.001800 NO RMS Displacement 0.090175 0.001200 NO Predicted change in Energy=-1.839627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580430 2.022284 -1.238685 2 1 0 2.534634 2.143959 -0.762647 3 1 0 1.439915 2.557378 -2.158735 4 6 0 0.615121 1.290844 -0.721219 5 1 0 -0.332851 1.259706 -1.230107 6 6 0 0.679948 0.505803 0.576649 7 1 0 -0.327683 0.210496 0.845200 8 1 0 1.053426 1.131599 1.380442 9 6 0 1.516053 -0.802701 0.508923 10 1 0 1.136529 -1.413245 -0.305352 11 1 0 1.346353 -1.346427 1.432382 12 6 0 2.996810 -0.581778 0.329505 13 1 0 3.301155 -0.137960 -0.600157 14 6 0 3.908186 -0.929496 1.214117 15 1 0 3.647033 -1.386645 2.151144 16 1 0 4.955534 -0.775177 1.036862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073276 0.000000 3 H 1.073575 1.821645 0.000000 4 C 1.317041 2.100965 2.085868 0.000000 5 H 2.059671 3.036922 2.385163 1.076377 0.000000 6 C 2.531011 2.813740 3.502690 1.518207 2.204200 7 H 3.356493 3.810027 4.201890 2.123605 2.325460 8 H 2.816182 2.794938 3.835101 2.152778 2.958571 9 C 3.322472 3.367077 4.290959 2.589954 3.270504 10 H 3.587620 3.849353 4.392370 2.785123 3.187306 11 H 4.305531 4.291032 5.305145 3.482513 4.086625 12 C 3.353579 2.972549 4.297623 3.206739 4.112189 13 H 2.834654 2.412698 3.627427 3.044818 3.944149 14 C 4.488617 3.903891 5.443049 4.418112 5.362204 15 H 5.232837 4.710921 6.245138 4.961039 5.854529 16 H 4.939152 4.197659 5.803218 5.118445 6.103025 6 7 8 9 10 6 C 0.000000 7 H 1.083810 0.000000 8 H 1.084984 1.744241 0.000000 9 C 1.554298 2.130496 2.171425 0.000000 10 H 2.160818 2.470672 3.053692 1.086206 0.000000 11 H 2.146423 2.360336 2.495820 1.084994 1.751630 12 C 2.571335 3.456283 2.795866 1.507859 2.134250 13 H 2.944491 3.921599 3.253742 2.204207 2.529598 14 C 3.589982 4.402075 3.524972 2.497133 3.197636 15 H 3.855384 4.478249 3.696259 2.752990 3.512507 16 H 4.487019 5.377793 4.356637 3.479871 4.097983 11 12 13 14 15 11 H 0.000000 12 C 2.127212 0.000000 13 H 3.068038 1.074184 0.000000 14 C 2.604699 1.316834 2.070412 0.000000 15 H 2.410677 2.094987 3.041135 1.074805 0.000000 16 H 3.675452 2.091496 2.413057 1.073393 1.824197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.931985 1.172890 -0.059648 2 1 0 1.188388 1.757716 -0.566564 3 1 0 2.780566 1.711752 0.317316 4 6 0 1.841579 -0.134499 0.071337 5 1 0 2.653090 -0.659040 0.545566 6 6 0 0.709439 -1.011712 -0.432361 7 1 0 1.033577 -2.044798 -0.384281 8 1 0 0.494444 -0.793396 -1.473181 9 6 0 -0.603064 -0.925902 0.395777 10 1 0 -0.369882 -1.137381 1.435366 11 1 0 -1.263716 -1.710632 0.042294 12 6 0 -1.312220 0.400964 0.294964 13 1 0 -0.795791 1.247585 0.707765 14 6 0 -2.511520 0.560043 -0.225060 15 1 0 -3.066833 -0.262379 -0.637924 16 1 0 -2.991034 1.519864 -0.256400 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6031893 2.0818175 1.7111870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5295616968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.010742 0.000418 0.006246 Ang= -1.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723130. 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) = -231.687610329 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424261 0.002055115 0.001368982 2 1 0.000168473 -0.000575980 0.000477473 3 1 0.000267778 -0.000224454 -0.000349755 4 6 -0.001073147 0.000191229 0.000317831 5 1 0.001145400 -0.002732382 -0.001738710 6 6 -0.000990399 0.001109847 0.001075079 7 1 -0.001150590 0.001948853 0.001003530 8 1 0.001972959 -0.000795798 -0.001100523 9 6 -0.000596420 0.000322927 -0.000001122 10 1 0.000303421 0.000380293 -0.000297311 11 1 0.000595055 -0.000898897 -0.000378592 12 6 0.000303670 -0.002132985 -0.000698359 13 1 -0.000684274 0.000247997 0.000017802 14 6 0.000085016 0.000806372 0.000191192 15 1 -0.000007875 -0.000177397 -0.000150546 16 1 0.000085194 0.000475261 0.000263029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732382 RMS 0.000959985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003429218 RMS 0.000937613 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.45D-03 DEPred=-1.84D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 2.5227D-01 1.5059D+00 Trust test= 1.33D+00 RLast= 5.02D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00248 0.00677 0.01704 0.01972 Eigenvalues --- 0.03176 0.03194 0.03241 0.03343 0.03899 Eigenvalues --- 0.04765 0.05414 0.05885 0.09581 0.09886 Eigenvalues --- 0.13049 0.13552 0.15870 0.15994 0.16000 Eigenvalues --- 0.16000 0.16010 0.16331 0.21803 0.21999 Eigenvalues --- 0.22658 0.23782 0.30851 0.31655 0.32190 Eigenvalues --- 0.35365 0.35399 0.35442 0.35620 0.36517 Eigenvalues --- 0.36604 0.36633 0.36800 0.36800 0.39114 Eigenvalues --- 0.62835 0.63024 RFO step: Lambda=-3.08538820D-03 EMin= 1.49338864D-03 Quartic linear search produced a step of 1.14717. Iteration 1 RMS(Cart)= 0.14599595 RMS(Int)= 0.06743059 Iteration 2 RMS(Cart)= 0.10295015 RMS(Int)= 0.00999710 Iteration 3 RMS(Cart)= 0.01439060 RMS(Int)= 0.00027357 Iteration 4 RMS(Cart)= 0.00018144 RMS(Int)= 0.00023707 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00023707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00030 0.00621 0.00331 0.00952 2.03772 R2 2.02876 0.00015 0.00003 0.00058 0.00060 2.02937 R3 2.48885 0.00012 -0.00103 0.00004 -0.00099 2.48786 R4 2.03406 -0.00011 0.00161 -0.00060 0.00101 2.03507 R5 2.86900 -0.00073 -0.00338 -0.00784 -0.01122 2.85778 R6 2.04810 0.00079 -0.00089 0.00359 0.00270 2.05081 R7 2.05032 -0.00060 -0.00015 -0.00278 -0.00292 2.04740 R8 2.93720 0.00091 -0.02428 -0.00023 -0.02451 2.91269 R9 2.05263 -0.00010 0.00175 -0.00050 0.00124 2.05388 R10 2.05034 0.00004 0.00079 0.00014 0.00093 2.05127 R11 2.84944 -0.00028 -0.00531 -0.00204 -0.00735 2.84209 R12 2.02991 -0.00011 0.00752 0.00178 0.00930 2.03922 R13 2.48846 0.00002 0.00031 -0.00004 0.00027 2.48873 R14 2.03109 -0.00005 -0.00003 -0.00027 -0.00030 2.03079 R15 2.02842 0.00011 -0.00015 0.00047 0.00032 2.02874 A1 2.02636 0.00034 0.00256 0.00481 0.00732 2.03368 A2 2.14161 -0.00097 0.00142 -0.01309 -0.01172 2.12989 A3 2.11483 0.00065 -0.00415 0.00894 0.00474 2.11957 A4 2.06669 0.00123 0.00637 0.01491 0.02101 2.08770 A5 2.20403 -0.00257 -0.01518 -0.03024 -0.04569 2.15833 A6 2.01176 0.00136 0.00850 0.01716 0.02539 2.03715 A7 1.88916 0.00070 0.00950 0.01588 0.02561 1.91477 A8 1.92812 0.00092 0.02020 -0.00033 0.01951 1.94763 A9 2.00538 -0.00343 -0.03217 -0.04715 -0.07912 1.92626 A10 1.86881 -0.00036 -0.01305 0.00668 -0.00704 1.86176 A11 1.85619 0.00184 -0.00335 0.03347 0.03040 1.88659 A12 1.90994 0.00054 0.01848 -0.00347 0.01483 1.92477 A13 1.89432 0.00030 0.01067 0.00042 0.01032 1.90464 A14 1.87618 0.00133 0.00083 0.02778 0.02914 1.90532 A15 1.99336 -0.00150 -0.03242 -0.02830 -0.06068 1.93268 A16 1.87728 -0.00026 -0.00545 0.00069 -0.00515 1.87213 A17 1.91376 0.00011 0.00513 -0.00603 -0.00143 1.91233 A18 1.90529 0.00009 0.02228 0.00745 0.03023 1.93552 A19 2.02834 -0.00109 -0.00569 -0.01216 -0.01809 2.01025 A20 2.16643 0.00087 -0.00068 0.00844 0.00751 2.17394 A21 2.08794 0.00025 0.00583 0.00547 0.01105 2.09899 A22 2.12917 -0.00009 0.00178 -0.00108 0.00069 2.12985 A23 2.12517 0.00011 -0.00144 0.00123 -0.00023 2.12494 A24 2.02884 -0.00002 -0.00034 -0.00011 -0.00048 2.02837 D1 3.08412 0.00059 -0.02684 0.03653 0.00968 3.09381 D2 -0.01486 -0.00011 -0.01675 -0.01874 -0.03549 -0.05035 D3 -0.02653 -0.00003 -0.01946 0.00932 -0.01015 -0.03668 D4 -3.12552 -0.00073 -0.00937 -0.04595 -0.05531 3.10236 D5 2.90829 -0.00128 -0.20879 -0.18486 -0.39338 2.51491 D6 0.86731 -0.00177 -0.20969 -0.20204 -0.41191 0.45540 D7 -1.30368 -0.00061 -0.22671 -0.16078 -0.38757 -1.69126 D8 -0.19186 -0.00196 -0.19895 -0.23862 -0.43731 -0.62917 D9 -2.23284 -0.00245 -0.19986 -0.25579 -0.45584 -2.68868 D10 1.87935 -0.00129 -0.21688 -0.21454 -0.43150 1.44785 D11 -0.95181 -0.00002 0.04694 -0.04007 0.00704 -0.94477 D12 -2.97749 -0.00057 0.04743 -0.05575 -0.00834 -2.98584 D13 1.18902 -0.00067 0.03933 -0.06698 -0.02740 1.16162 D14 1.13778 0.00009 0.03670 -0.02504 0.01152 1.14931 D15 -0.88790 -0.00046 0.03718 -0.04072 -0.00385 -0.89176 D16 -3.00458 -0.00057 0.02908 -0.05196 -0.02291 -3.02749 D17 -3.13235 0.00091 0.02881 -0.00123 0.02764 -3.10471 D18 1.12515 0.00036 0.02930 -0.01691 0.01226 1.13741 D19 -0.99152 0.00025 0.02120 -0.02814 -0.00679 -0.99832 D20 -1.14378 0.00060 -0.10166 0.03276 -0.06937 -1.21315 D21 2.03091 -0.00013 -0.06855 -0.02907 -0.09800 1.93291 D22 0.98642 0.00002 -0.10676 0.00888 -0.09776 0.88866 D23 -2.12208 -0.00071 -0.07366 -0.05296 -0.12639 -2.24846 D24 3.03890 -0.00017 -0.09764 0.01057 -0.08688 2.95202 D25 -0.06960 -0.00090 -0.06454 -0.05127 -0.11550 -0.18510 D26 -0.02156 0.00056 -0.03412 0.04250 0.00846 -0.01310 D27 3.11564 0.00083 -0.03512 0.05534 0.02030 3.13594 D28 -3.12899 -0.00017 0.00007 -0.02102 -0.02102 3.13317 D29 0.00821 0.00010 -0.00093 -0.00817 -0.00918 -0.00097 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.713080 0.001800 NO RMS Displacement 0.207552 0.001200 NO Predicted change in Energy=-4.065579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600596 2.103321 -1.110407 2 1 0 2.354461 2.470525 -0.432459 3 1 0 1.593371 2.529674 -2.096013 4 6 0 0.724009 1.189117 -0.751184 5 1 0 -0.039892 0.882361 -1.445512 6 6 0 0.718403 0.520264 0.605124 7 1 0 -0.304392 0.340895 0.920505 8 1 0 1.171172 1.149649 1.361900 9 6 0 1.443339 -0.838201 0.536305 10 1 0 0.999117 -1.439367 -0.252708 11 1 0 1.292640 -1.370296 1.470350 12 6 0 2.908947 -0.646170 0.258732 13 1 0 3.145842 -0.291201 -0.732404 14 6 0 3.871008 -0.884494 1.125952 15 1 0 3.667080 -1.231160 2.122498 16 1 0 4.904891 -0.736274 0.877644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078315 0.000000 3 H 1.073894 1.830346 0.000000 4 C 1.316516 2.098086 2.088409 0.000000 5 H 2.072255 3.046551 2.409221 1.076911 0.000000 6 C 2.495472 2.748960 3.478425 1.512272 2.216130 7 H 3.295410 3.665425 4.182301 2.138138 2.441553 8 H 2.684436 2.522819 3.746984 2.160240 3.069150 9 C 3.374751 3.565995 4.277171 2.507007 3.014616 10 H 3.694328 4.142043 4.416355 2.689440 2.809402 11 H 4.338336 4.415887 5.293312 3.436444 3.918208 12 C 3.338566 3.240215 4.166719 3.026906 3.733163 13 H 2.874787 2.888491 3.496702 2.838480 3.469103 14 C 4.368422 3.998089 5.217781 4.210357 5.002934 15 H 5.083384 4.685430 6.019965 4.772573 5.562311 16 H 4.788946 4.301700 5.520436 4.882620 5.698062 6 7 8 9 10 6 C 0.000000 7 H 1.085241 0.000000 8 H 1.083436 1.739598 0.000000 9 C 1.541330 2.142999 2.169615 0.000000 10 H 2.157506 2.498980 3.056070 1.086865 0.000000 11 H 2.156985 2.404374 2.525201 1.085484 1.749244 12 C 2.505802 3.426046 2.731631 1.503971 2.130301 13 H 2.887892 3.877599 3.218925 2.192567 2.481294 14 C 3.490491 4.356347 3.388588 2.498680 3.233627 15 H 3.750281 4.437199 3.532183 2.759610 3.578125 16 H 4.379479 5.319658 4.210922 3.479833 4.126391 11 12 13 14 15 11 H 0.000000 12 C 2.145886 0.000000 13 H 3.074237 1.079108 0.000000 14 C 2.646242 1.316978 2.081190 0.000000 15 H 2.466297 2.095377 3.050521 1.074648 0.000000 16 H 3.715056 2.091641 2.425819 1.073564 1.823939 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.947575 1.130266 -0.109719 2 1 0 1.422703 1.637127 -0.903674 3 1 0 2.678198 1.706476 0.426397 4 6 0 1.718324 -0.132386 0.184167 5 1 0 2.296200 -0.612649 0.955623 6 6 0 0.668672 -0.976002 -0.503953 7 1 0 1.027859 -1.994877 -0.607048 8 1 0 0.461633 -0.616652 -1.504871 9 6 0 -0.626498 -1.007209 0.331067 10 1 0 -0.391559 -1.334073 1.340640 11 1 0 -1.307086 -1.738199 -0.094054 12 6 0 -1.262853 0.354700 0.377795 13 1 0 -0.724232 1.093705 0.950711 14 6 0 -2.395336 0.670861 -0.215465 15 1 0 -2.950963 -0.040179 -0.799049 16 1 0 -2.812056 1.657945 -0.148024 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2852537 2.2050958 1.8092373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4499802908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 -0.024043 0.004378 0.012044 Ang= -3.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723241. 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) = -231.690500908 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306394 0.003127618 -0.001090547 2 1 -0.001579913 -0.002066005 -0.002174400 3 1 0.000241258 0.001051972 0.000412899 4 6 0.000017428 0.006444977 0.004357503 5 1 0.001859798 -0.002899367 0.000389291 6 6 -0.010172198 0.001406573 -0.002019282 7 1 -0.001549068 0.000948295 -0.000991214 8 1 0.003492967 -0.000265193 -0.002466409 9 6 0.001317457 -0.003409878 0.002708965 10 1 -0.000374541 0.000685089 0.000117829 11 1 0.002391992 0.000251125 -0.000091876 12 6 0.004542005 -0.005365751 -0.002675634 13 1 0.000319438 -0.000942413 0.004298525 14 6 -0.000035089 0.001466688 -0.000790038 15 1 -0.000187462 -0.000984792 -0.000225091 16 1 0.000022322 0.000551062 0.000239478 ------------------------------------------------------------------- Cartesian Forces: Max 0.010172198 RMS 0.002645595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010430432 RMS 0.002762588 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.89D-03 DEPred=-4.07D-03 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 4.2426D-01 3.2139D+00 Trust test= 7.11D-01 RLast= 1.07D+00 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00310 0.00686 0.01707 0.01980 Eigenvalues --- 0.03193 0.03204 0.03305 0.03421 0.04286 Eigenvalues --- 0.04951 0.05463 0.05950 0.08984 0.09288 Eigenvalues --- 0.12644 0.13098 0.15992 0.15998 0.16000 Eigenvalues --- 0.16007 0.16132 0.16261 0.21917 0.22008 Eigenvalues --- 0.22663 0.25973 0.31048 0.31754 0.34331 Eigenvalues --- 0.35359 0.35398 0.35448 0.35576 0.36519 Eigenvalues --- 0.36599 0.36634 0.36800 0.36802 0.45370 Eigenvalues --- 0.62849 0.63165 RFO step: Lambda=-1.93503942D-03 EMin= 2.18517101D-03 Quartic linear search produced a step of -0.01665. Iteration 1 RMS(Cart)= 0.08228559 RMS(Int)= 0.00191193 Iteration 2 RMS(Cart)= 0.00268590 RMS(Int)= 0.00003326 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00003309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03772 -0.00318 -0.00016 -0.00194 -0.00210 2.03562 R2 2.02937 0.00004 -0.00001 0.00009 0.00008 2.02945 R3 2.48786 0.00115 0.00002 0.00005 0.00007 2.48792 R4 2.03507 -0.00074 -0.00002 -0.00030 -0.00032 2.03475 R5 2.85778 0.00080 0.00019 -0.00350 -0.00331 2.85447 R6 2.05081 0.00102 -0.00005 0.00204 0.00199 2.05280 R7 2.04740 -0.00042 0.00005 -0.00064 -0.00060 2.04680 R8 2.91269 0.01043 0.00041 0.01462 0.01503 2.92772 R9 2.05388 -0.00031 -0.00002 0.00039 0.00037 2.05425 R10 2.05127 -0.00053 -0.00002 -0.00072 -0.00073 2.05053 R11 2.84209 0.00371 0.00012 0.00706 0.00719 2.84928 R12 2.03922 -0.00419 -0.00015 -0.00310 -0.00326 2.03596 R13 2.48873 -0.00084 0.00000 -0.00104 -0.00105 2.48768 R14 2.03079 0.00014 0.00000 0.00035 0.00035 2.03114 R15 2.02874 0.00004 -0.00001 -0.00007 -0.00007 2.02867 A1 2.03368 -0.00043 -0.00012 0.00012 -0.00007 2.03361 A2 2.12989 -0.00094 0.00020 -0.00478 -0.00466 2.12523 A3 2.11957 0.00137 -0.00008 0.00487 0.00472 2.12429 A4 2.08770 -0.00108 -0.00035 0.00653 0.00614 2.09384 A5 2.15833 0.00510 0.00076 0.00558 0.00631 2.16464 A6 2.03715 -0.00402 -0.00042 -0.01215 -0.01261 2.02454 A7 1.91477 -0.00389 -0.00043 -0.00267 -0.00320 1.91157 A8 1.94763 -0.00375 -0.00032 -0.01213 -0.01243 1.93520 A9 1.92626 0.01016 0.00132 0.01156 0.01286 1.93912 A10 1.86176 0.00271 0.00012 0.00775 0.00789 1.86965 A11 1.88659 -0.00187 -0.00051 0.00653 0.00600 1.89259 A12 1.92477 -0.00367 -0.00025 -0.01065 -0.01085 1.91392 A13 1.90464 -0.00347 -0.00017 -0.00434 -0.00458 1.90006 A14 1.90532 -0.00121 -0.00048 -0.00257 -0.00304 1.90228 A15 1.93268 0.00932 0.00101 0.01189 0.01288 1.94557 A16 1.87213 0.00164 0.00009 -0.00219 -0.00210 1.87003 A17 1.91233 -0.00149 0.00002 0.00663 0.00664 1.91898 A18 1.93552 -0.00507 -0.00050 -0.00988 -0.01036 1.92516 A19 2.01025 0.00140 0.00030 0.00494 0.00521 2.01546 A20 2.17394 -0.00014 -0.00012 -0.00184 -0.00200 2.17194 A21 2.09899 -0.00126 -0.00018 -0.00304 -0.00325 2.09574 A22 2.12985 -0.00033 -0.00001 -0.00075 -0.00078 2.12908 A23 2.12494 0.00023 0.00000 0.00031 0.00029 2.12524 A24 2.02837 0.00011 0.00001 0.00051 0.00050 2.02887 D1 3.09381 0.00113 -0.00016 0.04477 0.04466 3.13847 D2 -0.05035 0.00088 0.00059 0.02622 0.02676 -0.02358 D3 -0.03668 0.00076 0.00017 0.02171 0.02193 -0.01474 D4 3.10236 0.00051 0.00092 0.00316 0.00403 3.10639 D5 2.51491 -0.00196 0.00655 -0.13352 -0.12700 2.38791 D6 0.45540 -0.00053 0.00686 -0.13394 -0.12713 0.32827 D7 -1.69126 -0.00044 0.00645 -0.12003 -0.11361 -1.80486 D8 -0.62917 -0.00219 0.00728 -0.15155 -0.14423 -0.77340 D9 -2.68868 -0.00076 0.00759 -0.15197 -0.14436 -2.83304 D10 1.44785 -0.00067 0.00718 -0.13806 -0.13084 1.31701 D11 -0.94477 -0.00065 -0.00012 0.03931 0.03917 -0.90560 D12 -2.98584 0.00003 0.00014 0.04585 0.04595 -2.93989 D13 1.16162 0.00111 0.00046 0.05219 0.05261 1.21423 D14 1.14931 -0.00054 -0.00019 0.04692 0.04677 1.19608 D15 -0.89176 0.00014 0.00006 0.05345 0.05355 -0.83821 D16 -3.02749 0.00123 0.00038 0.05980 0.06021 -2.96728 D17 -3.10471 -0.00037 -0.00046 0.05412 0.05367 -3.05104 D18 1.13741 0.00031 -0.00020 0.06066 0.06045 1.19786 D19 -0.99832 0.00140 0.00011 0.06700 0.06711 -0.93121 D20 -1.21315 0.00078 0.00115 0.00800 0.00913 -1.20403 D21 1.93291 0.00013 0.00163 -0.00686 -0.00528 1.92763 D22 0.88866 0.00141 0.00163 0.01444 0.01611 0.90477 D23 -2.24846 0.00077 0.00210 -0.00042 0.00171 -2.24676 D24 2.95202 -0.00058 0.00145 0.00987 0.01134 2.96336 D25 -0.18510 -0.00122 0.00192 -0.00498 -0.00307 -0.18817 D26 -0.01310 0.00120 -0.00014 0.01852 0.01836 0.00526 D27 3.13594 0.00086 -0.00034 0.00745 0.00710 -3.14015 D28 3.13317 0.00051 0.00035 0.00294 0.00331 3.13648 D29 -0.00097 0.00017 0.00015 -0.00813 -0.00795 -0.00892 Item Value Threshold Converged? Maximum Force 0.010430 0.000450 NO RMS Force 0.002763 0.000300 NO Maximum Displacement 0.254362 0.001800 NO RMS Displacement 0.082117 0.001200 NO Predicted change in Energy=-1.097543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513907 2.182172 -1.132438 2 1 0 2.238579 2.605128 -0.456918 3 1 0 1.479168 2.599791 -2.121238 4 6 0 0.720754 1.196055 -0.769412 5 1 0 0.004639 0.796977 -1.467473 6 6 0 0.755053 0.540935 0.591217 7 1 0 -0.260073 0.391428 0.947879 8 1 0 1.256309 1.174862 1.312347 9 6 0 1.460565 -0.836995 0.529249 10 1 0 1.006696 -1.429032 -0.261443 11 1 0 1.288841 -1.363928 1.462141 12 6 0 2.939629 -0.688907 0.276615 13 1 0 3.208931 -0.332734 -0.703883 14 6 0 3.876440 -0.952352 1.163155 15 1 0 3.642364 -1.304515 2.151314 16 1 0 4.918791 -0.830245 0.937211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077204 0.000000 3 H 1.073936 1.829398 0.000000 4 C 1.316551 2.094500 2.091196 0.000000 5 H 2.075790 3.046493 2.419046 1.076742 0.000000 6 C 2.498100 2.749605 3.481471 1.510519 2.206101 7 H 3.268255 3.621766 4.161888 2.135072 2.463426 8 H 2.656690 2.478066 3.724191 2.149648 3.071950 9 C 3.446653 3.664156 4.340153 2.523318 2.962513 10 H 3.749225 4.222581 4.462452 2.689029 2.722819 11 H 4.399695 4.509788 5.346765 3.443263 3.860223 12 C 3.501601 3.446768 4.324140 3.093649 3.723421 13 H 3.062927 3.103805 3.687910 2.921047 3.482356 14 C 4.547147 4.238264 5.399247 4.278881 4.997119 15 H 5.241216 4.904976 6.178813 4.829005 5.544811 16 H 4.995131 4.574813 5.740232 4.964068 5.707823 6 7 8 9 10 6 C 0.000000 7 H 1.086297 0.000000 8 H 1.083121 1.745286 0.000000 9 C 1.549283 2.155196 2.168532 0.000000 10 H 2.161278 2.526111 3.052767 1.087060 0.000000 11 H 2.161467 2.396847 2.543413 1.085096 1.747737 12 C 2.526630 3.443227 2.716605 1.507774 2.138579 13 H 2.908969 3.909823 3.186026 2.198107 2.499492 14 C 3.507147 4.354633 3.378222 2.500319 3.239157 15 H 3.765123 4.421933 3.541812 2.758607 3.575423 16 H 4.397336 5.321018 4.192249 3.482212 4.135191 11 12 13 14 15 11 H 0.000000 12 C 2.141547 0.000000 13 H 3.072745 1.077385 0.000000 14 C 2.637130 1.316424 2.077336 0.000000 15 H 2.453071 2.094589 3.047026 1.074835 0.000000 16 H 3.706333 2.091278 2.421637 1.073525 1.824348 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080640 1.073186 -0.110522 2 1 0 1.625499 1.599830 -0.932629 3 1 0 2.828856 1.606681 0.445261 4 6 0 1.729251 -0.155765 0.204936 5 1 0 2.205461 -0.656095 1.030930 6 6 0 0.654158 -0.937881 -0.512098 7 1 0 0.993538 -1.956996 -0.674170 8 1 0 0.450876 -0.510707 -1.486444 9 6 0 -0.651880 -0.982863 0.320080 10 1 0 -0.417148 -1.326620 1.324287 11 1 0 -1.325110 -1.712155 -0.118472 12 6 0 -1.314250 0.370249 0.381226 13 1 0 -0.790713 1.117023 0.954808 14 6 0 -2.447545 0.672159 -0.216655 15 1 0 -2.992759 -0.047267 -0.800126 16 1 0 -2.880745 1.651798 -0.145242 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5376760 2.0796670 1.7469022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0873701403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.004244 0.002538 0.008119 Ang= -1.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723057. 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) = -231.691828309 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763844 0.000774052 -0.001186115 2 1 -0.001696069 -0.000599044 -0.001299631 3 1 -0.000074789 0.000684443 0.000497446 4 6 0.001240343 0.002711721 0.002740839 5 1 0.000841388 -0.000790218 0.000047474 6 6 -0.004966855 0.000659013 -0.000907968 7 1 -0.000480345 0.000114195 -0.000885411 8 1 0.001968615 -0.000256983 -0.001148103 9 6 -0.000335775 -0.002011416 0.002168353 10 1 0.000435275 0.000494179 -0.000020448 11 1 0.001720894 0.000272529 0.000205244 12 6 0.000579271 -0.001897973 -0.002164842 13 1 -0.000068945 -0.000235491 0.002286904 14 6 0.000173888 -0.000035463 -0.000388675 15 1 -0.000094954 -0.000465767 -0.000187457 16 1 -0.000005786 0.000582223 0.000242389 ------------------------------------------------------------------- Cartesian Forces: Max 0.004966855 RMS 0.001333215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003941526 RMS 0.001131573 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.33D-03 DEPred=-1.10D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 7.1352D-01 1.1055D+00 Trust test= 1.21D+00 RLast= 3.69D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00293 0.00663 0.01716 0.01978 Eigenvalues --- 0.03133 0.03196 0.03332 0.03547 0.04303 Eigenvalues --- 0.04851 0.05496 0.05889 0.09130 0.09405 Eigenvalues --- 0.12702 0.13079 0.15923 0.15993 0.15999 Eigenvalues --- 0.16000 0.16107 0.16189 0.21754 0.21938 Eigenvalues --- 0.22130 0.24624 0.30135 0.31845 0.32825 Eigenvalues --- 0.35387 0.35400 0.35442 0.35629 0.36510 Eigenvalues --- 0.36617 0.36639 0.36783 0.36801 0.37461 Eigenvalues --- 0.62844 0.62965 RFO step: Lambda=-9.15747657D-04 EMin= 2.34026148D-03 Quartic linear search produced a step of 0.76300. Iteration 1 RMS(Cart)= 0.10960214 RMS(Int)= 0.01221767 Iteration 2 RMS(Cart)= 0.01855687 RMS(Int)= 0.00020456 Iteration 3 RMS(Cart)= 0.00029559 RMS(Int)= 0.00004590 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03562 -0.00219 -0.00160 -0.00385 -0.00545 2.03017 R2 2.02945 -0.00019 0.00006 -0.00094 -0.00088 2.02856 R3 2.48792 0.00059 0.00005 0.00010 0.00015 2.48807 R4 2.03475 -0.00030 -0.00024 0.00026 0.00002 2.03477 R5 2.85447 0.00046 -0.00253 -0.00149 -0.00402 2.85045 R6 2.05280 0.00014 0.00152 -0.00073 0.00079 2.05360 R7 2.04680 0.00000 -0.00045 0.00063 0.00017 2.04697 R8 2.92772 0.00394 0.01147 -0.00036 0.01111 2.93883 R9 2.05425 -0.00044 0.00028 -0.00087 -0.00059 2.05366 R10 2.05053 -0.00023 -0.00056 -0.00025 -0.00081 2.04973 R11 2.84928 0.00041 0.00548 -0.00353 0.00196 2.85124 R12 2.03596 -0.00218 -0.00248 -0.00204 -0.00453 2.03144 R13 2.48768 -0.00019 -0.00080 -0.00004 -0.00084 2.48684 R14 2.03114 0.00000 0.00027 -0.00008 0.00019 2.03133 R15 2.02867 0.00001 -0.00006 -0.00014 -0.00019 2.02848 A1 2.03361 -0.00037 -0.00005 -0.00159 -0.00180 2.03181 A2 2.12523 -0.00027 -0.00355 -0.00016 -0.00387 2.12136 A3 2.12429 0.00065 0.00360 0.00218 0.00562 2.12991 A4 2.09384 -0.00136 0.00469 -0.00366 0.00099 2.09483 A5 2.16464 0.00333 0.00481 0.01052 0.01530 2.17994 A6 2.02454 -0.00197 -0.00962 -0.00661 -0.01626 2.00828 A7 1.91157 -0.00132 -0.00244 0.00433 0.00180 1.91338 A8 1.93520 -0.00157 -0.00949 -0.00489 -0.01440 1.92080 A9 1.93912 0.00379 0.00981 -0.00433 0.00541 1.94453 A10 1.86965 0.00139 0.00602 0.01042 0.01649 1.88614 A11 1.89259 -0.00092 0.00458 -0.00126 0.00329 1.89588 A12 1.91392 -0.00147 -0.00828 -0.00363 -0.01192 1.90200 A13 1.90006 -0.00111 -0.00349 -0.00124 -0.00481 1.89525 A14 1.90228 0.00037 -0.00232 0.01195 0.00965 1.91193 A15 1.94557 0.00251 0.00983 -0.01320 -0.00340 1.94217 A16 1.87003 0.00075 -0.00160 0.00791 0.00631 1.87634 A17 1.91898 -0.00070 0.00507 -0.00676 -0.00173 1.91724 A18 1.92516 -0.00187 -0.00791 0.00229 -0.00559 1.91957 A19 2.01546 0.00056 0.00398 0.00174 0.00564 2.02111 A20 2.17194 -0.00008 -0.00152 -0.00167 -0.00326 2.16869 A21 2.09574 -0.00048 -0.00248 -0.00012 -0.00266 2.09307 A22 2.12908 -0.00019 -0.00059 -0.00050 -0.00111 2.12797 A23 2.12524 0.00014 0.00023 0.00025 0.00046 2.12570 A24 2.02887 0.00005 0.00038 0.00027 0.00064 2.02951 D1 3.13847 -0.00035 0.03408 -0.03181 0.00230 3.14077 D2 -0.02358 -0.00026 0.02042 -0.01651 0.00388 -0.01971 D3 -0.01474 0.00052 0.01673 0.01325 0.03001 0.01527 D4 3.10639 0.00061 0.00308 0.02855 0.03159 3.13798 D5 2.38791 -0.00082 -0.09690 -0.13548 -0.23241 2.15550 D6 0.32827 -0.00076 -0.09700 -0.14802 -0.24504 0.08324 D7 -1.80486 -0.00043 -0.08668 -0.13697 -0.22369 -2.02855 D8 -0.77340 -0.00073 -0.11005 -0.12071 -0.23074 -1.00414 D9 -2.83304 -0.00068 -0.11015 -0.13325 -0.24337 -3.07640 D10 1.31701 -0.00035 -0.09983 -0.12220 -0.22202 1.09499 D11 -0.90560 -0.00009 0.02989 -0.04642 -0.01655 -0.92215 D12 -2.93989 -0.00058 0.03506 -0.06179 -0.02676 -2.96664 D13 1.21423 -0.00011 0.04014 -0.06418 -0.02405 1.19018 D14 1.19608 0.00001 0.03569 -0.04454 -0.00881 1.18726 D15 -0.83821 -0.00048 0.04086 -0.05991 -0.01902 -0.85723 D16 -2.96728 -0.00001 0.04594 -0.06230 -0.01632 -2.98360 D17 -3.05104 0.00034 0.04095 -0.03478 0.00615 -3.04489 D18 1.19786 -0.00014 0.04612 -0.05015 -0.00406 1.19380 D19 -0.93121 0.00033 0.05120 -0.05254 -0.00135 -0.93256 D20 -1.20403 0.00089 0.00697 0.06071 0.06767 -1.13636 D21 1.92763 0.00051 -0.00403 0.05438 0.05030 1.97793 D22 0.90477 0.00067 0.01229 0.04591 0.05826 0.96303 D23 -2.24676 0.00029 0.00130 0.03958 0.04088 -2.20587 D24 2.96336 0.00003 0.00865 0.05287 0.06155 3.02491 D25 -0.18817 -0.00035 -0.00234 0.04654 0.04417 -0.14400 D26 0.00526 0.00062 0.01401 0.00868 0.02265 0.02791 D27 -3.14015 0.00074 0.00541 0.01469 0.02007 -3.12008 D28 3.13648 0.00023 0.00253 0.00208 0.00464 3.14113 D29 -0.00892 0.00035 -0.00607 0.00810 0.00207 -0.00686 Item Value Threshold Converged? Maximum Force 0.003942 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.455890 0.001800 NO RMS Displacement 0.124269 0.001200 NO Predicted change in Energy=-6.790879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425389 2.281562 -1.140872 2 1 0 1.997333 2.841384 -0.424185 3 1 0 1.391815 2.676565 -2.138461 4 6 0 0.787245 1.180308 -0.803935 5 1 0 0.220492 0.638723 -1.542090 6 6 0 0.793360 0.566492 0.573902 7 1 0 -0.227386 0.463989 0.932407 8 1 0 1.328920 1.207389 1.263664 9 6 0 1.460705 -0.838189 0.566746 10 1 0 0.982263 -1.445160 -0.197261 11 1 0 1.293381 -1.324303 1.521839 12 6 0 2.940749 -0.739830 0.290515 13 1 0 3.211659 -0.373889 -0.683290 14 6 0 3.878763 -1.040590 1.163144 15 1 0 3.644303 -1.408432 2.145590 16 1 0 4.921602 -0.937380 0.930612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074319 0.000000 3 H 1.073470 1.825530 0.000000 4 C 1.316630 2.089903 2.094099 0.000000 5 H 2.076456 3.042793 2.424965 1.076752 0.000000 6 C 2.506268 2.760591 3.488190 1.508391 2.193357 7 H 3.214611 3.527283 4.116739 2.134824 2.520766 8 H 2.635327 2.442448 3.706331 2.137549 3.069894 9 C 3.556691 3.848268 4.435807 2.531135 2.857724 10 H 3.869783 4.410932 4.574342 2.701697 2.594500 11 H 4.484387 4.651399 5.423508 3.455211 3.793709 12 C 3.670694 3.771727 4.468879 3.085828 3.557900 13 H 3.232887 3.446694 3.838570 2.882337 3.272613 14 C 4.729083 4.596642 5.559024 4.284772 4.849879 15 H 5.416684 5.232322 6.333561 4.854283 5.432523 16 H 5.184221 4.966476 5.910940 4.958445 5.540649 6 7 8 9 10 6 C 0.000000 7 H 1.086717 0.000000 8 H 1.083211 1.756265 0.000000 9 C 1.555162 2.163106 2.165052 0.000000 10 H 2.162665 2.526707 3.048030 1.086751 0.000000 11 H 2.173411 2.420362 2.545071 1.084670 1.751202 12 C 2.529440 3.449389 2.708629 1.508810 2.138010 13 H 2.883231 3.890957 3.136204 2.200909 2.520724 14 C 3.528403 4.379207 3.400766 2.498731 3.225537 15 H 3.807677 4.468529 3.602958 2.754274 3.546373 16 H 4.408090 5.336283 4.197419 3.481386 4.128963 11 12 13 14 15 11 H 0.000000 12 C 2.138128 0.000000 13 H 3.073382 1.074989 0.000000 14 C 2.625520 1.315981 2.073364 0.000000 15 H 2.433717 2.093638 3.043029 1.074932 0.000000 16 H 3.696384 2.091059 2.417873 1.073423 1.824707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.238120 0.985664 -0.124607 2 1 0 1.974767 1.444428 -1.059669 3 1 0 2.979760 1.491969 0.463580 4 6 0 1.690404 -0.146220 0.265726 5 1 0 1.973060 -0.584932 1.207550 6 6 0 0.641967 -0.908716 -0.505393 7 1 0 0.988965 -1.921988 -0.689316 8 1 0 0.467224 -0.434363 -1.463412 9 6 0 -0.700241 -0.977685 0.277070 10 1 0 -0.501034 -1.363366 1.273360 11 1 0 -1.371313 -1.673977 -0.214203 12 6 0 -1.348033 0.381540 0.373927 13 1 0 -0.810007 1.116661 0.944653 14 6 0 -2.481852 0.705108 -0.210508 15 1 0 -3.045784 -0.004014 -0.788961 16 1 0 -2.897829 1.691443 -0.130864 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7991824 1.9780461 1.6956428 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1438303854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.001346 0.006002 0.012612 Ang= -1.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692506935 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001374737 0.000268480 0.000461038 2 1 0.000423623 0.000068340 -0.000207819 3 1 0.000229774 -0.000420145 -0.000089858 4 6 0.000087913 -0.000117702 -0.000134349 5 1 -0.000279311 0.000550500 -0.000720780 6 6 0.001143705 -0.000692684 0.000291857 7 1 -0.000033770 0.000223499 -0.000644989 8 1 -0.000338685 -0.000067696 0.000656123 9 6 -0.000341508 0.000353757 -0.000485169 10 1 -0.000018340 -0.000278305 0.000149294 11 1 0.000405412 0.000687103 0.000030454 12 6 -0.000403974 -0.000391088 0.000463421 13 1 -0.000199918 0.000382348 0.000238626 14 6 0.000573486 -0.000767045 -0.000063678 15 1 0.000047949 0.000197687 -0.000005224 16 1 0.000078382 0.000002951 0.000061053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374737 RMS 0.000443251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247105 RMS 0.000409513 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -6.79D-04 DEPred=-6.79D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 1.2000D+00 1.7764D+00 Trust test= 9.99D-01 RLast= 5.92D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00298 0.00603 0.01712 0.01983 Eigenvalues --- 0.03185 0.03230 0.03326 0.03640 0.04328 Eigenvalues --- 0.04862 0.05509 0.06082 0.09158 0.09376 Eigenvalues --- 0.12766 0.13005 0.15937 0.15996 0.16000 Eigenvalues --- 0.16006 0.16162 0.16439 0.21138 0.21986 Eigenvalues --- 0.22105 0.24304 0.29950 0.31855 0.32512 Eigenvalues --- 0.35386 0.35402 0.35440 0.35632 0.36477 Eigenvalues --- 0.36635 0.36656 0.36782 0.36801 0.37343 Eigenvalues --- 0.62873 0.63048 RFO step: Lambda=-1.98176132D-04 EMin= 2.43412114D-03 Quartic linear search produced a step of -0.00476. Iteration 1 RMS(Cart)= 0.02670984 RMS(Int)= 0.00023546 Iteration 2 RMS(Cart)= 0.00034491 RMS(Int)= 0.00001901 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03017 0.00012 0.00003 -0.00067 -0.00065 2.02952 R2 2.02856 -0.00008 0.00000 -0.00035 -0.00034 2.02822 R3 2.48807 -0.00046 0.00000 -0.00074 -0.00074 2.48733 R4 2.03477 0.00036 0.00000 0.00106 0.00106 2.03582 R5 2.85045 0.00078 0.00002 0.00291 0.00293 2.85337 R6 2.05360 -0.00020 0.00000 -0.00078 -0.00078 2.05282 R7 2.04697 0.00021 0.00000 0.00089 0.00088 2.04786 R8 2.93883 -0.00011 -0.00005 0.00129 0.00124 2.94007 R9 2.05366 0.00006 0.00000 0.00009 0.00009 2.05375 R10 2.04973 -0.00034 0.00000 -0.00105 -0.00104 2.04868 R11 2.85124 -0.00007 -0.00001 0.00012 0.00011 2.85135 R12 2.03144 -0.00014 0.00002 -0.00115 -0.00113 2.03031 R13 2.48684 0.00062 0.00000 0.00093 0.00093 2.48777 R14 2.03133 -0.00008 0.00000 -0.00019 -0.00019 2.03114 R15 2.02848 0.00006 0.00000 0.00011 0.00012 2.02859 A1 2.03181 -0.00006 0.00001 -0.00096 -0.00099 2.03082 A2 2.12136 0.00054 0.00002 0.00439 0.00437 2.12573 A3 2.12991 -0.00048 -0.00003 -0.00321 -0.00327 2.12664 A4 2.09483 -0.00096 0.00000 -0.00713 -0.00717 2.08767 A5 2.17994 0.00030 -0.00007 0.00634 0.00623 2.18617 A6 2.00828 0.00067 0.00008 0.00102 0.00107 2.00934 A7 1.91338 -0.00096 -0.00001 -0.01090 -0.01089 1.90249 A8 1.92080 0.00011 0.00007 0.00363 0.00364 1.92444 A9 1.94453 0.00125 -0.00003 0.01230 0.01226 1.95679 A10 1.88614 0.00007 -0.00008 -0.00059 -0.00067 1.88547 A11 1.89588 -0.00011 -0.00002 -0.00475 -0.00473 1.89115 A12 1.90200 -0.00039 0.00006 -0.00010 -0.00011 1.90189 A13 1.89525 -0.00026 0.00002 -0.00033 -0.00033 1.89492 A14 1.91193 -0.00044 -0.00005 -0.00515 -0.00518 1.90675 A15 1.94217 0.00122 0.00002 0.00886 0.00887 1.95104 A16 1.87634 0.00028 -0.00003 0.00225 0.00222 1.87856 A17 1.91724 -0.00029 0.00001 0.00016 0.00015 1.91739 A18 1.91957 -0.00054 0.00003 -0.00596 -0.00591 1.91365 A19 2.02111 -0.00051 -0.00003 -0.00061 -0.00064 2.02046 A20 2.16869 0.00066 0.00002 0.00190 0.00192 2.17060 A21 2.09307 -0.00016 0.00001 -0.00119 -0.00118 2.09190 A22 2.12797 0.00000 0.00001 -0.00006 -0.00006 2.12790 A23 2.12570 0.00008 0.00000 0.00045 0.00045 2.12614 A24 2.02951 -0.00007 0.00000 -0.00037 -0.00037 2.02913 D1 3.14077 0.00019 -0.00001 0.00331 0.00332 -3.13910 D2 -0.01971 0.00042 -0.00002 0.01846 0.01842 -0.00128 D3 0.01527 -0.00049 -0.00014 -0.01404 -0.01416 0.00111 D4 3.13798 -0.00026 -0.00015 0.00111 0.00094 3.13892 D5 2.15550 -0.00024 0.00111 -0.00075 0.00036 2.15586 D6 0.08324 0.00019 0.00117 0.00445 0.00562 0.08886 D7 -2.02855 -0.00021 0.00107 -0.00602 -0.00500 -2.03355 D8 -1.00414 -0.00003 0.00110 0.01366 0.01478 -0.98936 D9 -3.07640 0.00039 0.00116 0.01885 0.02004 -3.05636 D10 1.09499 -0.00001 0.00106 0.00839 0.00943 1.10442 D11 -0.92215 0.00024 0.00008 -0.02495 -0.02487 -0.94701 D12 -2.96664 0.00030 0.00013 -0.02458 -0.02445 -2.99109 D13 1.19018 0.00047 0.00011 -0.01943 -0.01930 1.17088 D14 1.18726 -0.00024 0.00004 -0.03393 -0.03389 1.15337 D15 -0.85723 -0.00019 0.00009 -0.03356 -0.03347 -0.89070 D16 -2.98360 -0.00001 0.00008 -0.02840 -0.02832 -3.01192 D17 -3.04489 -0.00044 -0.00003 -0.03737 -0.03741 -3.08229 D18 1.19380 -0.00039 0.00002 -0.03699 -0.03698 1.15682 D19 -0.93256 -0.00021 0.00001 -0.03184 -0.03184 -0.96440 D20 -1.13636 0.00011 -0.00032 0.04388 0.04355 -1.09281 D21 1.97793 0.00016 -0.00024 0.04821 0.04797 2.02589 D22 0.96303 0.00038 -0.00028 0.04928 0.04901 1.01204 D23 -2.20587 0.00043 -0.00019 0.05362 0.05343 -2.15244 D24 3.02491 0.00022 -0.00029 0.04853 0.04824 3.07315 D25 -0.14400 0.00027 -0.00021 0.05287 0.05266 -0.09133 D26 0.02791 -0.00018 -0.00011 -0.00655 -0.00666 0.02125 D27 -3.12008 -0.00001 -0.00010 -0.00198 -0.00208 -3.12216 D28 3.14113 -0.00013 -0.00002 -0.00203 -0.00206 3.13907 D29 -0.00686 0.00004 -0.00001 0.00253 0.00252 -0.00433 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.092749 0.001800 NO RMS Displacement 0.026748 0.001200 NO Predicted change in Energy=-1.017303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411542 2.296488 -1.147270 2 1 0 1.981917 2.862445 -0.434677 3 1 0 1.377499 2.685381 -2.147047 4 6 0 0.789647 1.185771 -0.812551 5 1 0 0.229115 0.644546 -1.556512 6 6 0 0.788402 0.568870 0.565618 7 1 0 -0.238479 0.453991 0.900842 8 1 0 1.299805 1.217149 1.267446 9 6 0 1.468443 -0.830366 0.581635 10 1 0 0.990031 -1.456307 -0.166998 11 1 0 1.308732 -1.294314 1.548358 12 6 0 2.948244 -0.737056 0.302041 13 1 0 3.217608 -0.350371 -0.663485 14 6 0 3.889159 -1.069778 1.160572 15 1 0 3.657298 -1.457512 2.135849 16 1 0 4.931629 -0.970294 0.924502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073976 0.000000 3 H 1.073290 1.824523 0.000000 4 C 1.316238 2.091777 2.091717 0.000000 5 H 2.072323 3.041366 2.415063 1.077311 0.000000 6 C 2.511365 2.772283 3.490732 1.509940 2.195897 7 H 3.211250 3.537573 4.108542 2.127971 2.508694 8 H 2.647321 2.463635 3.717594 2.141876 3.073921 9 C 3.573453 3.864375 4.451343 2.543487 2.878015 10 H 3.901547 4.439269 4.606985 2.727172 2.631221 11 H 4.491196 4.654487 5.431273 3.463259 3.816408 12 C 3.696531 3.799072 4.492032 3.098244 3.571653 13 H 3.240646 3.449851 3.847434 2.876969 3.273905 14 C 4.774565 4.652394 5.599107 4.311345 4.870049 15 H 5.469443 5.298730 6.379988 4.889114 5.459361 16 H 5.230212 5.023749 5.952329 4.982167 5.556688 6 7 8 9 10 6 C 0.000000 7 H 1.086304 0.000000 8 H 1.083679 1.755883 0.000000 9 C 1.555819 2.159872 2.165893 0.000000 10 H 2.163035 2.509733 3.049747 1.086799 0.000000 11 H 2.169787 2.422748 2.527140 1.084117 1.752216 12 C 2.537682 3.454324 2.732815 1.508870 2.138204 13 H 2.873455 3.877971 3.140634 2.200068 2.536079 14 C 3.557223 4.407576 3.456330 2.500471 3.211977 15 H 3.847391 4.511781 3.669566 2.756806 3.523837 16 H 4.434428 5.362757 4.253548 3.482929 4.118711 11 12 13 14 15 11 H 0.000000 12 C 2.133505 0.000000 13 H 3.070356 1.074394 0.000000 14 C 2.619046 1.316474 2.072610 0.000000 15 H 2.426426 2.093960 3.042262 1.074831 0.000000 16 H 3.690470 2.091812 2.417411 1.073485 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260324 0.979521 -0.131419 2 1 0 2.005775 1.433583 -1.070811 3 1 0 2.998407 1.487928 0.459095 4 6 0 1.696437 -0.138666 0.273763 5 1 0 1.976593 -0.562346 1.223818 6 6 0 0.650611 -0.914321 -0.490780 7 1 0 1.002633 -1.931221 -0.639277 8 1 0 0.491106 -0.468871 -1.465713 9 6 0 -0.706805 -0.971560 0.267321 10 1 0 -0.529510 -1.362988 1.265561 11 1 0 -1.371851 -1.659783 -0.241966 12 6 0 -1.355618 0.387703 0.357517 13 1 0 -0.806556 1.131900 0.904348 14 6 0 -2.505583 0.700816 -0.201630 15 1 0 -3.081032 -0.016598 -0.757901 16 1 0 -2.921755 1.687435 -0.125791 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8658709 1.9509062 1.6742881 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7205327603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003572 0.000643 0.000203 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722913. 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) = -231.692604469 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364124 -0.000269189 0.000260628 2 1 0.000057662 0.000268005 0.000312760 3 1 -0.000110874 0.000023061 -0.000100748 4 6 -0.000500489 -0.001162471 -0.000100010 5 1 0.000047059 0.000035539 -0.000151112 6 6 0.001284784 -0.000107382 0.000047428 7 1 -0.000169722 0.000120370 0.000247342 8 1 -0.000225179 0.000053585 0.000007402 9 6 -0.000218012 0.000817705 -0.000851909 10 1 0.000094022 -0.000275072 0.000038768 11 1 -0.000290174 0.000122890 0.000136759 12 6 -0.000170128 0.000121497 0.000661805 13 1 -0.000087864 0.000485152 -0.000320658 14 6 -0.000081730 -0.000191215 -0.000152764 15 1 0.000027457 0.000094998 0.000049000 16 1 -0.000020936 -0.000137475 -0.000084692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284784 RMS 0.000368229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266025 RMS 0.000327175 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -9.75D-05 DEPred=-1.02D-04 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.0182D+00 4.7404D-01 Trust test= 9.59D-01 RLast= 1.58D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00240 0.00338 0.00438 0.01731 0.01983 Eigenvalues --- 0.03180 0.03209 0.03350 0.03757 0.04309 Eigenvalues --- 0.04762 0.05498 0.05963 0.09241 0.09454 Eigenvalues --- 0.12757 0.13201 0.15856 0.15995 0.16000 Eigenvalues --- 0.16010 0.16049 0.16231 0.21906 0.22029 Eigenvalues --- 0.22749 0.25335 0.30381 0.32001 0.34836 Eigenvalues --- 0.35385 0.35400 0.35566 0.35775 0.36548 Eigenvalues --- 0.36630 0.36643 0.36797 0.36834 0.38931 Eigenvalues --- 0.62921 0.63081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.54408377D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98734 0.01266 Iteration 1 RMS(Cart)= 0.02646266 RMS(Int)= 0.00027448 Iteration 2 RMS(Cart)= 0.00039596 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02952 0.00038 0.00001 0.00091 0.00092 2.03044 R2 2.02822 0.00011 0.00000 0.00020 0.00021 2.02843 R3 2.48733 0.00005 0.00001 -0.00013 -0.00012 2.48721 R4 2.03582 0.00006 -0.00001 0.00047 0.00045 2.03627 R5 2.85337 -0.00065 -0.00004 -0.00134 -0.00138 2.85199 R6 2.05282 0.00022 0.00001 0.00056 0.00057 2.05339 R7 2.04786 -0.00007 -0.00001 -0.00008 -0.00009 2.04777 R8 2.94007 -0.00127 -0.00002 -0.00377 -0.00379 2.93628 R9 2.05375 0.00009 0.00000 0.00030 0.00030 2.05405 R10 2.04868 0.00011 0.00001 -0.00008 -0.00007 2.04862 R11 2.85135 -0.00033 0.00000 -0.00083 -0.00083 2.85052 R12 2.03031 0.00044 0.00001 0.00076 0.00077 2.03108 R13 2.48777 -0.00012 -0.00001 0.00011 0.00010 2.48787 R14 2.03114 0.00000 0.00000 -0.00006 -0.00005 2.03108 R15 2.02859 -0.00001 0.00000 0.00003 0.00002 2.02862 A1 2.03082 0.00007 0.00001 0.00030 0.00031 2.03113 A2 2.12573 0.00001 -0.00006 0.00077 0.00072 2.12645 A3 2.12664 -0.00008 0.00004 -0.00107 -0.00103 2.12561 A4 2.08767 0.00033 0.00009 -0.00052 -0.00042 2.08724 A5 2.18617 -0.00095 -0.00008 -0.00351 -0.00359 2.18258 A6 2.00934 0.00061 -0.00001 0.00403 0.00402 2.01336 A7 1.90249 0.00037 0.00014 -0.00257 -0.00243 1.90006 A8 1.92444 0.00033 -0.00005 0.00316 0.00312 1.92756 A9 1.95679 -0.00121 -0.00016 -0.00303 -0.00319 1.95360 A10 1.88547 -0.00029 0.00001 -0.00151 -0.00150 1.88397 A11 1.89115 0.00034 0.00006 0.00085 0.00090 1.89205 A12 1.90189 0.00048 0.00000 0.00309 0.00309 1.90498 A13 1.89492 0.00030 0.00000 0.00152 0.00152 1.89645 A14 1.90675 0.00000 0.00007 -0.00116 -0.00109 1.90566 A15 1.95104 -0.00060 -0.00011 -0.00057 -0.00068 1.95036 A16 1.87856 -0.00012 -0.00003 -0.00004 -0.00006 1.87849 A17 1.91739 0.00005 0.00000 0.00009 0.00009 1.91748 A18 1.91365 0.00039 0.00007 0.00018 0.00025 1.91391 A19 2.02046 -0.00034 0.00001 -0.00272 -0.00272 2.01774 A20 2.17060 0.00025 -0.00002 0.00227 0.00224 2.17285 A21 2.09190 0.00008 0.00001 0.00050 0.00051 2.09241 A22 2.12790 0.00006 0.00000 0.00031 0.00031 2.12822 A23 2.12614 -0.00006 -0.00001 -0.00019 -0.00019 2.12595 A24 2.02913 0.00000 0.00000 -0.00013 -0.00012 2.02901 D1 -3.13910 -0.00012 -0.00004 -0.00164 -0.00168 -3.14078 D2 -0.00128 -0.00017 -0.00023 -0.00028 -0.00051 -0.00180 D3 0.00111 0.00009 0.00018 -0.00207 -0.00189 -0.00079 D4 3.13892 0.00005 -0.00001 -0.00071 -0.00072 3.13820 D5 2.15586 0.00005 0.00000 -0.02299 -0.02300 2.13286 D6 0.08886 -0.00001 -0.00007 -0.02146 -0.02153 0.06732 D7 -2.03355 -0.00004 0.00006 -0.02556 -0.02550 -2.05904 D8 -0.98936 0.00001 -0.00019 -0.02169 -0.02188 -1.01124 D9 -3.05636 -0.00006 -0.00025 -0.02016 -0.02042 -3.07678 D10 1.10442 -0.00008 -0.00012 -0.02426 -0.02438 1.08004 D11 -0.94701 0.00007 0.00031 0.01365 0.01396 -0.93306 D12 -2.99109 0.00005 0.00031 0.01348 0.01379 -2.97730 D13 1.17088 -0.00004 0.00024 0.01441 0.01466 1.18554 D14 1.15337 0.00000 0.00043 0.00912 0.00955 1.16292 D15 -0.89070 -0.00001 0.00042 0.00895 0.00938 -0.88133 D16 -3.01192 -0.00011 0.00036 0.00989 0.01025 -3.00168 D17 -3.08229 0.00012 0.00047 0.00950 0.00997 -3.07232 D18 1.15682 0.00010 0.00047 0.00933 0.00980 1.16661 D19 -0.96440 0.00000 0.00040 0.01026 0.01067 -0.95373 D20 -1.09281 0.00009 -0.00055 0.03637 0.03582 -1.05698 D21 2.02589 0.00014 -0.00061 0.03871 0.03810 2.06400 D22 1.01204 0.00011 -0.00062 0.03797 0.03735 1.04940 D23 -2.15244 0.00016 -0.00068 0.04031 0.03963 -2.11281 D24 3.07315 0.00022 -0.00061 0.03809 0.03748 3.11063 D25 -0.09133 0.00027 -0.00067 0.04043 0.03976 -0.05157 D26 0.02125 -0.00011 0.00008 -0.00476 -0.00468 0.01657 D27 -3.12216 -0.00016 0.00003 -0.00451 -0.00448 -3.12664 D28 3.13907 -0.00007 0.00003 -0.00237 -0.00234 3.13673 D29 -0.00433 -0.00011 -0.00003 -0.00212 -0.00215 -0.00648 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.110702 0.001800 NO RMS Displacement 0.026407 0.001200 NO Predicted change in Energy=-3.299276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391690 2.301970 -1.156700 2 1 0 1.945297 2.885423 -0.444257 3 1 0 1.356373 2.682256 -2.159854 4 6 0 0.790758 1.180841 -0.818665 5 1 0 0.245802 0.623878 -1.562929 6 6 0 0.795894 0.577624 0.564743 7 1 0 -0.230598 0.466399 0.903356 8 1 0 1.308055 1.231435 1.260792 9 6 0 1.473676 -0.820413 0.585792 10 1 0 0.999991 -1.447853 -0.164821 11 1 0 1.307465 -1.282409 1.552314 12 6 0 2.954819 -0.727583 0.315688 13 1 0 3.228181 -0.308906 -0.635723 14 6 0 3.891882 -1.097882 1.163052 15 1 0 3.655905 -1.516093 2.124622 16 1 0 4.935403 -1.000043 0.930912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074464 0.000000 3 H 1.073398 1.825208 0.000000 4 C 1.316176 2.092545 2.091162 0.000000 5 H 2.072215 3.042087 2.413837 1.077550 0.000000 6 C 2.508328 2.768600 3.488129 1.509210 2.198120 7 H 3.200776 3.521683 4.100214 2.125782 2.516807 8 H 2.645242 2.459460 3.715917 2.143431 3.077484 9 C 3.576629 3.875132 4.452081 2.538482 2.865424 10 H 3.898516 4.443981 4.600540 2.716859 2.610666 11 H 4.493731 4.665184 5.431496 3.457763 3.803393 12 C 3.713420 3.827592 4.506699 3.100322 3.562923 13 H 3.234315 3.447635 3.843656 2.862489 3.259506 14 C 4.815725 4.715862 5.635597 4.328597 4.867169 15 H 5.520086 5.375747 6.424229 4.913802 5.459515 16 H 5.274402 5.092020 5.993465 4.999536 5.554163 6 7 8 9 10 6 C 0.000000 7 H 1.086607 0.000000 8 H 1.083633 1.755133 0.000000 9 C 1.553815 2.159001 2.166365 0.000000 10 H 2.162517 2.513904 3.050551 1.086958 0.000000 11 H 2.167192 2.417667 2.530691 1.084080 1.752274 12 C 2.535064 3.452220 2.728150 1.508429 2.137997 13 H 2.853607 3.864325 3.107459 2.198186 2.546326 14 C 3.570776 4.416929 3.480149 2.501587 3.201369 15 H 3.872536 4.530637 3.715846 2.759364 3.507147 16 H 4.445071 5.370175 4.271531 3.483523 4.109579 11 12 13 14 15 11 H 0.000000 12 C 2.133272 0.000000 13 H 3.069912 1.074802 0.000000 14 C 2.620074 1.316524 2.073300 0.000000 15 H 2.428438 2.094161 3.042984 1.074803 0.000000 16 H 3.691586 2.091758 2.417979 1.073498 1.824381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.280675 0.966216 -0.132750 2 1 0 2.048092 1.407136 -1.084573 3 1 0 3.015446 1.475048 0.461712 4 6 0 1.695407 -0.136941 0.282972 5 1 0 1.955711 -0.547471 1.244648 6 6 0 0.652463 -0.908416 -0.488267 7 1 0 1.004501 -1.926044 -0.633929 8 1 0 0.499278 -0.465106 -1.465135 9 6 0 -0.705157 -0.962100 0.265608 10 1 0 -0.530967 -1.342087 1.268975 11 1 0 -1.365595 -1.658103 -0.239002 12 6 0 -1.358331 0.395650 0.337971 13 1 0 -0.795283 1.155389 0.848824 14 6 0 -2.526761 0.690153 -0.192383 15 1 0 -3.115248 -0.042453 -0.714085 16 1 0 -2.945704 1.676319 -0.126340 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9823522 1.9307722 1.6633069 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6510589752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002837 0.000281 0.000334 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722913. 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) = -231.692642612 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555020 0.000059118 -0.000238831 2 1 -0.000087962 -0.000010942 0.000040066 3 1 -0.000101331 0.000182073 0.000002928 4 6 0.000043529 -0.000003931 0.000035316 5 1 0.000094417 -0.000077264 0.000284449 6 6 -0.000275383 -0.000448920 -0.000412373 7 1 -0.000051744 -0.000063356 0.000363502 8 1 -0.000065550 0.000118191 -0.000237910 9 6 0.000046691 0.000378972 0.000250614 10 1 0.000086161 -0.000111674 0.000045988 11 1 -0.000143721 -0.000224416 0.000106842 12 6 0.000124159 0.000055859 0.000142984 13 1 0.000037839 0.000225997 -0.000163819 14 6 -0.000218133 -0.000061749 -0.000183916 15 1 -0.000005403 0.000010082 0.000022051 16 1 -0.000038589 -0.000028041 -0.000057892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555020 RMS 0.000188435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413407 RMS 0.000160266 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.81D-05 DEPred=-3.30D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.0182D+00 3.4437D-01 Trust test= 1.16D+00 RLast= 1.15D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00205 0.00302 0.00361 0.01731 0.01986 Eigenvalues --- 0.03193 0.03222 0.03347 0.03789 0.04320 Eigenvalues --- 0.05393 0.05529 0.06344 0.09226 0.09499 Eigenvalues --- 0.12940 0.13362 0.15930 0.15999 0.16000 Eigenvalues --- 0.16012 0.16173 0.17298 0.21872 0.22015 Eigenvalues --- 0.23312 0.25620 0.30180 0.31982 0.34446 Eigenvalues --- 0.35392 0.35409 0.35563 0.35727 0.36571 Eigenvalues --- 0.36637 0.36788 0.36800 0.37008 0.37831 Eigenvalues --- 0.62919 0.63901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.64239490D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18450 -0.10360 -0.08090 Iteration 1 RMS(Cart)= 0.01753286 RMS(Int)= 0.00016320 Iteration 2 RMS(Cart)= 0.00026386 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 -0.00002 0.00012 -0.00008 0.00004 2.03048 R2 2.02843 0.00007 0.00001 0.00024 0.00025 2.02868 R3 2.48721 0.00041 -0.00008 0.00074 0.00066 2.48787 R4 2.03627 -0.00020 0.00017 -0.00050 -0.00033 2.03594 R5 2.85199 -0.00006 -0.00002 0.00026 0.00025 2.85224 R6 2.05339 0.00017 0.00004 0.00054 0.00058 2.05397 R7 2.04777 -0.00011 0.00006 -0.00030 -0.00025 2.04752 R8 2.93628 -0.00027 -0.00060 -0.00130 -0.00190 2.93438 R9 2.05405 0.00000 0.00006 0.00008 0.00014 2.05419 R10 2.04862 0.00021 -0.00010 0.00059 0.00049 2.04910 R11 2.85052 -0.00004 -0.00014 -0.00012 -0.00027 2.85025 R12 2.03108 0.00024 0.00005 0.00062 0.00067 2.03175 R13 2.48787 -0.00031 0.00009 -0.00046 -0.00037 2.48750 R14 2.03108 0.00002 -0.00003 0.00004 0.00001 2.03110 R15 2.02862 -0.00003 0.00001 -0.00007 -0.00006 2.02856 A1 2.03113 -0.00002 -0.00002 -0.00030 -0.00033 2.03080 A2 2.12645 -0.00013 0.00049 -0.00007 0.00040 2.12685 A3 2.12561 0.00015 -0.00045 0.00038 -0.00008 2.12552 A4 2.08724 0.00022 -0.00066 0.00032 -0.00035 2.08690 A5 2.18258 0.00003 -0.00016 0.00085 0.00069 2.18327 A6 2.01336 -0.00024 0.00083 -0.00117 -0.00034 2.01302 A7 1.90006 0.00040 -0.00133 0.00303 0.00171 1.90176 A8 1.92756 -0.00020 0.00087 -0.00315 -0.00228 1.92527 A9 1.95360 -0.00030 0.00040 0.00096 0.00135 1.95495 A10 1.88397 -0.00009 -0.00033 -0.00157 -0.00190 1.88207 A11 1.89205 0.00000 -0.00022 0.00002 -0.00020 1.89185 A12 1.90498 0.00021 0.00056 0.00068 0.00123 1.90621 A13 1.89645 0.00011 0.00025 -0.00041 -0.00016 1.89629 A14 1.90566 0.00023 -0.00062 0.00141 0.00079 1.90645 A15 1.95036 -0.00039 0.00059 0.00063 0.00122 1.95158 A16 1.87849 -0.00014 0.00017 -0.00138 -0.00122 1.87727 A17 1.91748 -0.00001 0.00003 -0.00198 -0.00195 1.91553 A18 1.91391 0.00021 -0.00043 0.00165 0.00122 1.91512 A19 2.01774 -0.00002 -0.00055 -0.00046 -0.00101 2.01673 A20 2.17285 -0.00002 0.00057 0.00042 0.00099 2.17383 A21 2.09241 0.00004 0.00000 0.00012 0.00011 2.09252 A22 2.12822 0.00003 0.00005 0.00032 0.00037 2.12859 A23 2.12595 -0.00007 0.00000 -0.00050 -0.00050 2.12545 A24 2.02901 0.00003 -0.00005 0.00018 0.00013 2.02914 D1 -3.14078 -0.00004 -0.00004 -0.00269 -0.00273 3.13968 D2 -0.00180 -0.00009 0.00140 -0.00295 -0.00156 -0.00335 D3 -0.00079 0.00018 -0.00150 0.00447 0.00298 0.00219 D4 3.13820 0.00013 -0.00006 0.00421 0.00415 -3.14084 D5 2.13286 0.00004 -0.00421 0.00581 0.00159 2.13445 D6 0.06732 0.00004 -0.00352 0.00773 0.00421 0.07154 D7 -2.05904 0.00012 -0.00511 0.00843 0.00332 -2.05572 D8 -1.01124 -0.00001 -0.00284 0.00556 0.00272 -1.00853 D9 -3.07678 -0.00002 -0.00215 0.00748 0.00534 -3.07144 D10 1.08004 0.00007 -0.00373 0.00818 0.00445 1.08449 D11 -0.93306 -0.00015 0.00056 -0.00278 -0.00222 -0.93527 D12 -2.97730 -0.00018 0.00057 -0.00168 -0.00111 -2.97841 D13 1.18554 -0.00035 0.00114 -0.00513 -0.00398 1.18155 D14 1.16292 0.00015 -0.00098 0.00159 0.00061 1.16353 D15 -0.88133 0.00013 -0.00098 0.00269 0.00172 -0.87961 D16 -3.00168 -0.00004 -0.00040 -0.00076 -0.00116 -3.00283 D17 -3.07232 0.00016 -0.00119 0.00010 -0.00109 -3.07341 D18 1.16661 0.00013 -0.00118 0.00120 0.00002 1.16663 D19 -0.95373 -0.00003 -0.00061 -0.00225 -0.00285 -0.95659 D20 -1.05698 0.00018 0.01013 0.02329 0.03343 -1.02356 D21 2.06400 0.00021 0.01091 0.02810 0.03901 2.10301 D22 1.04940 0.00005 0.01086 0.02185 0.03271 1.08210 D23 -2.11281 0.00008 0.01163 0.02665 0.03829 -2.07452 D24 3.11063 0.00000 0.01082 0.01997 0.03079 3.14142 D25 -0.05157 0.00003 0.01160 0.02477 0.03637 -0.01521 D26 0.01657 -0.00003 -0.00140 -0.00431 -0.00571 0.01086 D27 -3.12664 -0.00006 -0.00099 -0.00535 -0.00635 -3.13299 D28 3.13673 0.00000 -0.00060 0.00068 0.00008 3.13681 D29 -0.00648 -0.00003 -0.00019 -0.00036 -0.00055 -0.00704 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000160 0.000300 YES Maximum Displacement 0.078136 0.001800 NO RMS Displacement 0.017507 0.001200 NO Predicted change in Energy=-1.444783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388881 2.300895 -1.163409 2 1 0 1.937307 2.889878 -0.451479 3 1 0 1.352484 2.679002 -2.167489 4 6 0 0.790105 1.178986 -0.822791 5 1 0 0.248543 0.618324 -1.566500 6 6 0 0.791982 0.580426 0.562789 7 1 0 -0.235136 0.465129 0.899123 8 1 0 1.296385 1.241556 1.257384 9 6 0 1.477117 -0.812712 0.593973 10 1 0 1.009503 -1.446887 -0.154892 11 1 0 1.309546 -1.271551 1.562053 12 6 0 2.958253 -0.715097 0.326329 13 1 0 3.231269 -0.271696 -0.614317 14 6 0 3.895452 -1.114055 1.160124 15 1 0 3.660213 -1.557441 2.110538 16 1 0 4.938687 -1.016116 0.926887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074485 0.000000 3 H 1.073530 1.825152 0.000000 4 C 1.316523 2.093107 2.091538 0.000000 5 H 2.072172 3.042228 2.413766 1.077373 0.000000 6 C 2.509195 2.770213 3.488926 1.509341 2.197870 7 H 3.203359 3.524634 4.101937 2.127369 2.517282 8 H 2.644050 2.459261 3.714722 2.141814 3.075827 9 C 3.576412 3.874780 4.453456 2.538911 2.867908 10 H 3.899603 4.444807 4.603383 2.718351 2.614725 11 H 4.494086 4.665392 5.433065 3.458675 3.805942 12 C 3.711934 3.826638 4.507497 3.099822 3.564175 13 H 3.211560 3.420000 3.827374 2.847319 3.255063 14 C 4.831521 4.739523 5.650396 4.339721 4.871915 15 H 5.546570 5.413962 6.447835 4.932543 5.467545 16 H 5.288953 5.115170 6.007488 5.009050 5.557501 6 7 8 9 10 6 C 0.000000 7 H 1.086915 0.000000 8 H 1.083503 1.754066 0.000000 9 C 1.552809 2.158194 2.166286 0.000000 10 H 2.161569 2.513141 3.050336 1.087032 0.000000 11 H 2.167076 2.416935 2.531541 1.084339 1.751762 12 C 2.535158 3.452355 2.730780 1.508286 2.136520 13 H 2.839333 3.853488 3.088199 2.197661 2.555071 14 C 3.586029 4.429864 3.509061 2.501936 3.188848 15 H 3.897788 4.553247 3.761640 2.760526 3.488648 16 H 4.458327 5.381756 4.297985 3.483487 4.098085 11 12 13 14 15 11 H 0.000000 12 C 2.134218 0.000000 13 H 3.070719 1.075155 0.000000 14 C 2.621690 1.316329 2.073487 0.000000 15 H 2.430679 2.094204 3.043348 1.074810 0.000000 16 H 3.693149 2.091268 2.417592 1.073467 1.824434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284250 0.965393 -0.133776 2 1 0 2.058009 1.398050 -1.090928 3 1 0 3.018719 1.477010 0.458904 4 6 0 1.696603 -0.134613 0.287994 5 1 0 1.952818 -0.537506 1.253792 6 6 0 0.657548 -0.913137 -0.481664 7 1 0 1.008381 -1.933025 -0.616308 8 1 0 0.513807 -0.479235 -1.464031 9 6 0 -0.705017 -0.957776 0.261732 10 1 0 -0.539051 -1.329418 1.269689 11 1 0 -1.363280 -1.657751 -0.240780 12 6 0 -1.356360 0.401355 0.320400 13 1 0 -0.780883 1.170933 0.802618 14 6 0 -2.538864 0.684896 -0.183597 15 1 0 -3.140150 -0.057353 -0.676281 16 1 0 -2.957333 1.671591 -0.123208 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0230048 1.9240761 1.6567018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5921663125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002679 0.000094 -0.000236 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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) = -231.692657466 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019155 -0.000012950 -0.000032739 2 1 0.000001820 -0.000113022 0.000048114 3 1 0.000057798 0.000006614 0.000044164 4 6 -0.000022950 0.000099989 -0.000089568 5 1 0.000078899 -0.000145666 0.000141123 6 6 -0.000428552 0.000151898 -0.000062387 7 1 0.000073163 0.000017367 0.000024676 8 1 0.000126437 0.000062964 -0.000016806 9 6 0.000064584 0.000079756 0.000167200 10 1 0.000006910 -0.000070287 -0.000044508 11 1 0.000001884 -0.000120266 -0.000021741 12 6 0.000101048 -0.000037628 -0.000203430 13 1 -0.000015024 0.000067734 0.000040672 14 6 -0.000064899 -0.000037285 -0.000011530 15 1 -0.000004226 0.000004020 0.000002701 16 1 0.000003955 0.000046764 0.000014058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428552 RMS 0.000097159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449277 RMS 0.000106375 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.49D-05 DEPred=-1.44D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.78D-02 DXNew= 2.0182D+00 2.6342D-01 Trust test= 1.03D+00 RLast= 8.78D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00205 0.00290 0.00374 0.01722 0.02019 Eigenvalues --- 0.03193 0.03214 0.03396 0.03821 0.04316 Eigenvalues --- 0.05294 0.05511 0.06274 0.09251 0.09470 Eigenvalues --- 0.12953 0.13373 0.15901 0.16000 0.16001 Eigenvalues --- 0.16025 0.16183 0.17147 0.21876 0.22015 Eigenvalues --- 0.23443 0.25632 0.30252 0.32337 0.34006 Eigenvalues --- 0.35388 0.35413 0.35510 0.35846 0.36549 Eigenvalues --- 0.36637 0.36764 0.36824 0.36874 0.37749 Eigenvalues --- 0.62920 0.63915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.72928723D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11979 -0.09692 -0.09602 0.07315 Iteration 1 RMS(Cart)= 0.00452590 RMS(Int)= 0.00000988 Iteration 2 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03048 -0.00003 0.00007 -0.00011 -0.00004 2.03045 R2 2.02868 -0.00004 0.00006 -0.00016 -0.00010 2.02858 R3 2.48787 -0.00008 0.00013 -0.00021 -0.00008 2.48779 R4 2.03594 -0.00006 -0.00011 -0.00006 -0.00017 2.03577 R5 2.85224 -0.00017 -0.00022 -0.00002 -0.00023 2.85201 R6 2.05397 -0.00006 0.00014 -0.00035 -0.00021 2.05376 R7 2.04752 0.00009 -0.00010 0.00036 0.00026 2.04779 R8 2.93438 0.00010 -0.00041 0.00036 -0.00005 2.93434 R9 2.05419 0.00007 0.00002 0.00025 0.00027 2.05446 R10 2.04910 0.00003 0.00013 -0.00002 0.00011 2.04922 R11 2.85025 0.00005 -0.00006 0.00017 0.00011 2.85036 R12 2.03175 -0.00001 0.00018 -0.00014 0.00004 2.03179 R13 2.48750 -0.00005 -0.00011 0.00004 -0.00007 2.48744 R14 2.03110 0.00000 0.00001 -0.00002 0.00000 2.03109 R15 2.02856 0.00001 -0.00001 0.00003 0.00001 2.02857 A1 2.03080 0.00004 0.00004 0.00016 0.00020 2.03100 A2 2.12685 -0.00018 -0.00025 -0.00057 -0.00083 2.12603 A3 2.12552 0.00014 0.00021 0.00043 0.00063 2.12616 A4 2.08690 0.00028 0.00047 0.00074 0.00121 2.08811 A5 2.18327 -0.00021 -0.00046 -0.00026 -0.00072 2.18255 A6 2.01302 -0.00008 -0.00003 -0.00048 -0.00050 2.01251 A7 1.90176 0.00019 0.00094 0.00031 0.00126 1.90302 A8 1.92527 0.00007 -0.00047 0.00009 -0.00038 1.92490 A9 1.95495 -0.00045 -0.00081 -0.00088 -0.00169 1.95327 A10 1.88207 -0.00004 -0.00021 0.00016 -0.00005 1.88202 A11 1.89185 0.00016 0.00034 0.00042 0.00076 1.89261 A12 1.90621 0.00008 0.00023 -0.00005 0.00018 1.90639 A13 1.89629 0.00006 0.00004 0.00008 0.00012 1.89640 A14 1.90645 0.00017 0.00045 0.00089 0.00134 1.90778 A15 1.95158 -0.00025 -0.00052 -0.00007 -0.00059 1.95099 A16 1.87727 -0.00007 -0.00031 -0.00042 -0.00072 1.87655 A17 1.91553 0.00003 -0.00024 -0.00047 -0.00071 1.91481 A18 1.91512 0.00007 0.00058 -0.00001 0.00057 1.91569 A19 2.01673 0.00002 -0.00014 -0.00005 -0.00018 2.01654 A20 2.17383 -0.00006 0.00003 -0.00013 -0.00010 2.17374 A21 2.09252 0.00005 0.00011 0.00017 0.00028 2.09280 A22 2.12859 0.00000 0.00006 0.00002 0.00008 2.12867 A23 2.12545 -0.00001 -0.00010 0.00000 -0.00010 2.12535 A24 2.02914 0.00001 0.00004 -0.00001 0.00003 2.02917 D1 3.13968 0.00009 -0.00061 0.00271 0.00210 -3.14141 D2 -0.00335 -0.00001 -0.00155 -0.00021 -0.00175 -0.00510 D3 0.00219 0.00002 0.00135 -0.00103 0.00031 0.00250 D4 -3.14084 -0.00008 0.00041 -0.00395 -0.00353 3.13881 D5 2.13445 0.00009 -0.00036 0.00460 0.00424 2.13869 D6 0.07154 -0.00002 -0.00040 0.00416 0.00377 0.07530 D7 -2.05572 0.00013 0.00018 0.00478 0.00496 -2.05076 D8 -1.00853 -0.00001 -0.00126 0.00180 0.00054 -1.00799 D9 -3.07144 -0.00012 -0.00129 0.00136 0.00007 -3.07137 D10 1.08449 0.00004 -0.00071 0.00197 0.00126 1.08575 D11 -0.93527 -0.00003 0.00187 -0.00024 0.00163 -0.93365 D12 -2.97841 -0.00008 0.00197 -0.00029 0.00168 -2.97673 D13 1.18155 -0.00012 0.00127 -0.00083 0.00043 1.18199 D14 1.16353 0.00003 0.00277 -0.00013 0.00264 1.16617 D15 -0.87961 -0.00002 0.00287 -0.00017 0.00270 -0.87691 D16 -3.00283 -0.00006 0.00217 -0.00071 0.00145 -3.00138 D17 -3.07341 0.00012 0.00283 0.00027 0.00311 -3.07030 D18 1.16663 0.00007 0.00293 0.00023 0.00316 1.16980 D19 -0.95659 0.00003 0.00223 -0.00031 0.00192 -0.95467 D20 -1.02356 0.00010 0.00164 0.00495 0.00659 -1.01697 D21 2.10301 0.00005 0.00204 0.00406 0.00609 2.10910 D22 1.08210 0.00003 0.00119 0.00468 0.00586 1.08797 D23 -2.07452 -0.00002 0.00159 0.00379 0.00537 -2.06915 D24 3.14142 0.00000 0.00102 0.00388 0.00489 -3.13687 D25 -0.01521 -0.00005 0.00141 0.00299 0.00440 -0.01080 D26 0.01086 0.00002 -0.00030 -0.00049 -0.00080 0.01006 D27 -3.13299 0.00007 -0.00071 0.00143 0.00072 -3.13226 D28 3.13681 -0.00003 0.00011 -0.00142 -0.00131 3.13550 D29 -0.00704 0.00002 -0.00030 0.00051 0.00021 -0.00683 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.021328 0.001800 NO RMS Displacement 0.004529 0.001200 NO Predicted change in Energy=-2.455465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390884 2.297410 -1.164059 2 1 0 1.940719 2.884938 -0.452041 3 1 0 1.357966 2.673941 -2.168795 4 6 0 0.788224 1.178006 -0.822212 5 1 0 0.246519 0.616283 -1.564886 6 6 0 0.789831 0.581100 0.563948 7 1 0 -0.236808 0.465411 0.901244 8 1 0 1.294399 1.243297 1.257625 9 6 0 1.476688 -0.811175 0.594578 10 1 0 1.010885 -1.445340 -0.155629 11 1 0 1.309132 -1.272449 1.561568 12 6 0 2.957752 -0.710680 0.327257 13 1 0 3.230052 -0.260409 -0.610354 14 6 0 3.895315 -1.114460 1.158261 15 1 0 3.660599 -1.563629 2.106085 16 1 0 4.938437 -1.013602 0.925732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 H 1.073478 1.825204 0.000000 4 C 1.316481 2.092580 2.091820 0.000000 5 H 2.072781 3.042291 2.415362 1.077284 0.000000 6 C 2.508583 2.768473 3.488645 1.509218 2.197353 7 H 3.204852 3.525211 4.104394 2.128094 2.517571 8 H 2.642918 2.456760 3.713642 2.141541 3.075348 9 C 3.572599 3.869365 4.449310 2.537344 2.866049 10 H 3.894804 4.438891 4.598018 2.715852 2.611618 11 H 4.492173 4.662337 5.430653 3.458104 3.804099 12 C 3.705091 3.817083 4.499472 3.097622 3.562558 13 H 3.198681 3.403035 3.813640 2.841909 3.252874 14 C 4.827649 4.733782 5.644415 4.339549 4.870802 15 H 5.545544 5.412184 6.444666 4.933764 5.466625 16 H 5.283479 5.107170 5.999487 5.008266 5.556420 6 7 8 9 10 6 C 0.000000 7 H 1.086803 0.000000 8 H 1.083643 1.754055 0.000000 9 C 1.552784 2.158653 2.166498 0.000000 10 H 2.161738 2.514893 3.050645 1.087175 0.000000 11 H 2.168078 2.417874 2.534083 1.084398 1.751459 12 C 2.534679 3.452225 2.729533 1.508347 2.136163 13 H 2.835807 3.851085 3.081758 2.197610 2.556469 14 C 3.587779 4.431308 3.511930 2.501895 3.186805 15 H 3.901200 4.556141 3.767973 2.760491 3.485732 16 H 4.459249 5.382494 4.299158 3.483439 4.096511 11 12 13 14 15 11 H 0.000000 12 C 2.134726 0.000000 13 H 3.071059 1.075177 0.000000 14 C 2.622205 1.316294 2.073639 0.000000 15 H 2.431190 2.094217 3.043484 1.074809 0.000000 16 H 3.693663 2.091184 2.417735 1.073474 1.824454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.280040 0.967330 -0.133344 2 1 0 2.051320 1.399049 -1.090310 3 1 0 3.011632 1.482657 0.459586 4 6 0 1.696643 -0.135073 0.287936 5 1 0 1.952363 -0.537458 1.253977 6 6 0 0.658842 -0.915049 -0.481704 7 1 0 1.009315 -1.935028 -0.615682 8 1 0 0.515509 -0.481626 -1.464497 9 6 0 -0.703551 -0.957581 0.262082 10 1 0 -0.537383 -1.325753 1.271431 11 1 0 -1.362736 -1.659278 -0.236933 12 6 0 -1.353880 0.402250 0.317215 13 1 0 -0.774960 1.174047 0.791754 14 6 0 -2.539024 0.683638 -0.181671 15 1 0 -3.143118 -0.060724 -0.667685 16 1 0 -2.956361 1.671025 -0.124731 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0186162 1.9272336 1.6581698 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6407860873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000467 -0.000103 -0.000284 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660569 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076295 -0.000042417 -0.000056029 2 1 -0.000018356 -0.000029369 0.000028595 3 1 -0.000024481 0.000035076 0.000027427 4 6 0.000049491 0.000019012 -0.000052571 5 1 -0.000001777 -0.000035571 0.000043427 6 6 -0.000314101 0.000195290 0.000068440 7 1 0.000013604 -0.000007411 -0.000022983 8 1 0.000074375 -0.000029928 -0.000030572 9 6 0.000061879 -0.000110560 0.000043989 10 1 -0.000022083 0.000019759 -0.000009060 11 1 0.000049460 0.000001350 -0.000013934 12 6 0.000060980 -0.000038496 -0.000105668 13 1 -0.000011234 -0.000009633 0.000055691 14 6 0.000002880 0.000069785 0.000040246 15 1 -0.000004021 -0.000036272 -0.000021366 16 1 0.000007088 -0.000000615 0.000004368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314101 RMS 0.000068211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157864 RMS 0.000040228 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.10D-06 DEPred=-2.46D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 2.0182D+00 5.4219D-02 Trust test= 1.26D+00 RLast= 1.81D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00212 0.00266 0.00375 0.01775 0.02009 Eigenvalues --- 0.03193 0.03319 0.03451 0.04188 0.04351 Eigenvalues --- 0.05123 0.05476 0.05859 0.09205 0.09527 Eigenvalues --- 0.12737 0.13598 0.15392 0.15986 0.16000 Eigenvalues --- 0.16003 0.16040 0.16295 0.21632 0.21908 Eigenvalues --- 0.22341 0.23995 0.30464 0.31953 0.34624 Eigenvalues --- 0.35392 0.35453 0.35620 0.35879 0.36568 Eigenvalues --- 0.36637 0.36793 0.36825 0.37052 0.38813 Eigenvalues --- 0.62946 0.64169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.12662880D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16930 -0.11394 -0.10700 0.02906 0.02258 Iteration 1 RMS(Cart)= 0.00260445 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 -0.00001 -0.00004 0.00003 -0.00001 2.03044 R2 2.02858 -0.00001 -0.00001 -0.00005 -0.00005 2.02852 R3 2.48779 -0.00002 0.00005 -0.00009 -0.00004 2.48775 R4 2.03577 -0.00001 -0.00009 0.00004 -0.00005 2.03572 R5 2.85201 -0.00001 -0.00002 0.00002 0.00000 2.85201 R6 2.05376 -0.00002 -0.00002 -0.00012 -0.00014 2.05362 R7 2.04779 0.00000 0.00002 0.00004 0.00006 2.04784 R8 2.93434 0.00016 0.00005 0.00046 0.00051 2.93485 R9 2.05446 0.00000 0.00004 0.00004 0.00008 2.05454 R10 2.04922 -0.00002 0.00007 -0.00012 -0.00005 2.04917 R11 2.85036 0.00006 0.00004 0.00017 0.00021 2.85057 R12 2.03179 -0.00006 0.00003 -0.00018 -0.00015 2.03164 R13 2.48744 0.00001 -0.00006 0.00007 0.00002 2.48745 R14 2.03109 0.00000 0.00001 -0.00002 -0.00001 2.03109 R15 2.02857 0.00001 0.00000 0.00002 0.00002 2.02859 A1 2.03100 0.00002 0.00002 0.00010 0.00012 2.03112 A2 2.12603 -0.00007 -0.00025 -0.00028 -0.00053 2.12550 A3 2.12616 0.00006 0.00023 0.00017 0.00040 2.12656 A4 2.08811 0.00009 0.00037 0.00024 0.00061 2.08872 A5 2.18255 -0.00006 -0.00004 -0.00032 -0.00036 2.18219 A6 2.01251 -0.00002 -0.00034 0.00008 -0.00025 2.01226 A7 1.90302 0.00005 0.00068 -0.00005 0.00063 1.90365 A8 1.92490 0.00004 -0.00043 0.00029 -0.00014 1.92475 A9 1.95327 -0.00013 -0.00032 -0.00058 -0.00090 1.95236 A10 1.88202 0.00001 -0.00002 0.00051 0.00049 1.88251 A11 1.89261 0.00006 0.00018 0.00034 0.00052 1.89312 A12 1.90639 -0.00002 -0.00006 -0.00047 -0.00052 1.90586 A13 1.89640 -0.00003 -0.00006 -0.00011 -0.00017 1.89623 A14 1.90778 0.00005 0.00044 -0.00009 0.00035 1.90813 A15 1.95099 -0.00002 -0.00020 0.00015 -0.00005 1.95094 A16 1.87655 0.00001 -0.00024 0.00024 0.00000 1.87655 A17 1.91481 0.00003 -0.00024 0.00035 0.00012 1.91493 A18 1.91569 -0.00003 0.00028 -0.00053 -0.00024 1.91545 A19 2.01654 0.00001 0.00007 -0.00004 0.00003 2.01657 A20 2.17374 -0.00002 -0.00012 0.00001 -0.00011 2.17363 A21 2.09280 0.00001 0.00005 0.00002 0.00008 2.09288 A22 2.12867 -0.00001 0.00002 -0.00005 -0.00003 2.12863 A23 2.12535 0.00001 -0.00005 0.00009 0.00004 2.12539 A24 2.02917 0.00000 0.00003 -0.00004 -0.00001 2.02916 D1 -3.14141 0.00000 0.00022 -0.00079 -0.00058 3.14120 D2 -0.00510 -0.00001 -0.00077 -0.00011 -0.00088 -0.00599 D3 0.00250 0.00004 0.00064 0.00039 0.00102 0.00353 D4 3.13881 0.00003 -0.00035 0.00107 0.00072 3.13953 D5 2.13869 0.00003 0.00199 0.00229 0.00427 2.14296 D6 0.07530 -0.00004 0.00186 0.00153 0.00338 0.07868 D7 -2.05076 0.00006 0.00245 0.00231 0.00477 -2.04600 D8 -1.00799 0.00002 0.00104 0.00294 0.00398 -1.00401 D9 -3.07137 -0.00005 0.00091 0.00218 0.00309 -3.06829 D10 1.08575 0.00005 0.00151 0.00297 0.00447 1.09022 D11 -0.93365 -0.00003 -0.00001 -0.00029 -0.00030 -0.93394 D12 -2.97673 -0.00004 0.00006 -0.00046 -0.00040 -2.97713 D13 1.18199 -0.00002 -0.00047 0.00017 -0.00030 1.18169 D14 1.16617 -0.00001 0.00075 -0.00049 0.00027 1.16644 D15 -0.87691 -0.00002 0.00082 -0.00066 0.00017 -0.87675 D16 -3.00138 -0.00001 0.00029 -0.00003 0.00027 -3.00111 D17 -3.07030 0.00003 0.00080 0.00005 0.00085 -3.06945 D18 1.16980 0.00002 0.00087 -0.00012 0.00075 1.17055 D19 -0.95467 0.00003 0.00033 0.00051 0.00085 -0.95382 D20 -1.01697 0.00003 0.00013 0.00140 0.00154 -1.01543 D21 2.10910 0.00001 0.00014 0.00082 0.00096 2.11006 D22 1.08797 0.00000 -0.00023 0.00160 0.00136 1.08933 D23 -2.06915 -0.00002 -0.00022 0.00101 0.00079 -2.06836 D24 -3.13687 0.00001 -0.00049 0.00179 0.00129 -3.13558 D25 -0.01080 -0.00001 -0.00048 0.00120 0.00072 -0.01009 D26 0.01006 0.00005 -0.00006 0.00120 0.00114 0.01121 D27 -3.13226 0.00001 0.00005 0.00004 0.00009 -3.13217 D28 3.13550 0.00003 -0.00005 0.00059 0.00054 3.13604 D29 -0.00683 -0.00001 0.00006 -0.00056 -0.00051 -0.00733 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008791 0.001800 NO RMS Displacement 0.002605 0.001200 NO Predicted change in Energy=-6.235862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393478 2.294812 -1.164236 2 1 0 1.945371 2.880291 -0.452131 3 1 0 1.360658 2.672211 -2.168619 4 6 0 0.787052 1.177621 -0.821897 5 1 0 0.242649 0.617374 -1.563672 6 6 0 0.788136 0.581007 0.564392 7 1 0 -0.238348 0.464797 0.901750 8 1 0 1.292953 1.243222 1.257917 9 6 0 1.476428 -0.810873 0.594436 10 1 0 1.011129 -1.445023 -0.156157 11 1 0 1.309547 -1.272990 1.561112 12 6 0 2.957512 -0.708775 0.327210 13 1 0 3.229438 -0.256504 -0.609454 14 6 0 3.895329 -1.112991 1.157729 15 1 0 3.660848 -1.564601 2.104444 16 1 0 4.938413 -1.010937 0.925499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074462 0.000000 3 H 1.073449 1.825245 0.000000 4 C 1.316458 2.092251 2.092005 0.000000 5 H 2.073102 3.042299 2.416250 1.077257 0.000000 6 C 2.508330 2.767530 3.488591 1.509220 2.197165 7 H 3.206260 3.526504 4.105687 2.128502 2.516534 8 H 2.642494 2.455587 3.713185 2.141463 3.075092 9 C 3.570026 3.865217 4.447443 2.536798 2.866972 10 H 3.892143 4.434947 4.596062 2.715084 2.612497 11 H 4.490410 4.659095 5.429376 3.457922 3.804737 12 C 3.700291 3.809620 4.495573 3.096746 3.564350 13 H 3.191825 3.393090 3.807980 2.840263 3.255012 14 C 4.823266 4.726551 5.640648 4.339033 4.872603 15 H 5.542590 5.407033 6.442090 4.933757 5.468105 16 H 5.278403 5.098807 5.994955 5.007692 5.558559 6 7 8 9 10 6 C 0.000000 7 H 1.086731 0.000000 8 H 1.083672 1.754332 0.000000 9 C 1.553054 2.159220 2.166374 0.000000 10 H 2.161877 2.515507 3.050523 1.087216 0.000000 11 H 2.168554 2.418810 2.534468 1.084372 1.751474 12 C 2.534953 3.452664 2.728969 1.508458 2.136378 13 H 2.835365 3.850915 3.079972 2.197663 2.557137 14 C 3.588360 4.431955 3.512000 2.501931 3.186715 15 H 3.902290 4.557264 3.769271 2.760421 3.485057 16 H 4.459763 5.383049 4.298967 3.483529 4.096580 11 12 13 14 15 11 H 0.000000 12 C 2.134630 0.000000 13 H 3.070925 1.075096 0.000000 14 C 2.621944 1.316303 2.073624 0.000000 15 H 2.430815 2.094202 3.043431 1.074804 0.000000 16 H 3.693419 2.091225 2.417819 1.073485 1.824453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276228 0.969562 -0.132873 2 1 0 2.044299 1.401807 -1.088824 3 1 0 3.008179 1.485656 0.458893 4 6 0 1.696982 -0.135400 0.287360 5 1 0 1.955424 -0.539441 1.251954 6 6 0 0.659706 -0.916357 -0.481996 7 1 0 1.010159 -1.936300 -0.615719 8 1 0 0.515711 -0.482880 -1.464701 9 6 0 -0.702651 -0.957889 0.262474 10 1 0 -0.536005 -1.325264 1.272080 11 1 0 -1.362505 -1.659672 -0.235478 12 6 0 -1.352586 0.402293 0.316647 13 1 0 -0.772700 1.174634 0.788933 14 6 0 -2.538289 0.683226 -0.181184 15 1 0 -3.143518 -0.061936 -0.664542 16 1 0 -2.955385 1.670780 -0.125165 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0102272 1.9298086 1.6593648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6639849924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000109 -0.000235 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661157 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036106 0.000037531 -0.000004332 2 1 0.000018301 -0.000010124 -0.000000799 3 1 0.000021020 -0.000009951 -0.000006419 4 6 -0.000042366 0.000010036 0.000003177 5 1 0.000014198 -0.000002580 -0.000008309 6 6 -0.000018379 0.000092476 0.000041888 7 1 0.000007142 -0.000015360 -0.000028214 8 1 0.000007738 -0.000025243 -0.000018567 9 6 0.000017499 -0.000123698 0.000015318 10 1 0.000005702 0.000028084 0.000008595 11 1 0.000013325 0.000014158 0.000006600 12 6 -0.000005692 0.000010709 -0.000026459 13 1 0.000002284 -0.000003479 0.000011060 14 6 -0.000003152 -0.000017192 -0.000003512 15 1 -0.000000059 0.000003115 0.000003407 16 1 -0.000001456 0.000011518 0.000006568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123698 RMS 0.000027901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081843 RMS 0.000015293 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.88D-07 DEPred=-6.24D-07 R= 9.43D-01 Trust test= 9.43D-01 RLast= 1.08D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00205 0.00272 0.00370 0.01774 0.01969 Eigenvalues --- 0.03193 0.03296 0.03462 0.04268 0.04531 Eigenvalues --- 0.05373 0.05519 0.05613 0.09135 0.09593 Eigenvalues --- 0.12691 0.13486 0.15449 0.15944 0.16002 Eigenvalues --- 0.16010 0.16033 0.16454 0.21557 0.21952 Eigenvalues --- 0.22412 0.24078 0.30323 0.32075 0.34576 Eigenvalues --- 0.35397 0.35570 0.35675 0.36016 0.36570 Eigenvalues --- 0.36639 0.36792 0.36845 0.37088 0.38206 Eigenvalues --- 0.62979 0.64356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.74524126D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89849 0.16865 -0.09096 0.00366 0.02017 Iteration 1 RMS(Cart)= 0.00058809 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00000 -0.00002 0.00003 0.00001 2.03045 R2 2.02852 0.00000 -0.00001 0.00001 0.00000 2.02853 R3 2.48775 0.00002 -0.00001 0.00004 0.00003 2.48777 R4 2.03572 0.00000 -0.00001 0.00001 0.00000 2.03572 R5 2.85201 0.00003 0.00001 0.00006 0.00007 2.85208 R6 2.05362 -0.00001 -0.00003 -0.00002 -0.00004 2.05358 R7 2.04784 -0.00002 0.00002 -0.00008 -0.00006 2.04778 R8 2.93485 0.00008 0.00007 0.00021 0.00028 2.93513 R9 2.05454 -0.00002 0.00000 -0.00006 -0.00006 2.05448 R10 2.04917 0.00000 0.00000 -0.00001 -0.00001 2.04916 R11 2.85057 -0.00001 0.00001 -0.00002 -0.00001 2.85056 R12 2.03164 -0.00001 -0.00001 -0.00002 -0.00003 2.03161 R13 2.48745 0.00000 0.00000 0.00000 0.00000 2.48745 R14 2.03109 0.00000 0.00000 0.00000 0.00001 2.03109 R15 2.02859 0.00000 0.00000 0.00000 -0.00001 2.02859 A1 2.03112 0.00000 0.00000 0.00000 0.00000 2.03113 A2 2.12550 0.00000 -0.00003 -0.00002 -0.00004 2.12546 A3 2.12656 0.00000 0.00002 0.00002 0.00004 2.12660 A4 2.08872 -0.00001 0.00004 -0.00004 -0.00001 2.08872 A5 2.18219 0.00000 0.00004 -0.00003 0.00002 2.18221 A6 2.01226 0.00001 -0.00008 0.00007 -0.00001 2.01225 A7 1.90365 -0.00002 0.00003 -0.00008 -0.00005 1.90360 A8 1.92475 0.00000 -0.00002 0.00004 0.00002 1.92478 A9 1.95236 0.00004 0.00001 0.00006 0.00007 1.95243 A10 1.88251 0.00002 0.00002 0.00021 0.00023 1.88274 A11 1.89312 -0.00001 -0.00001 -0.00012 -0.00013 1.89299 A12 1.90586 -0.00002 -0.00003 -0.00011 -0.00014 1.90573 A13 1.89623 -0.00001 0.00000 -0.00006 -0.00006 1.89617 A14 1.90813 0.00000 0.00006 -0.00011 -0.00005 1.90808 A15 1.95094 -0.00001 -0.00005 -0.00008 -0.00013 1.95082 A16 1.87655 0.00001 -0.00002 0.00019 0.00018 1.87673 A17 1.91493 0.00001 -0.00002 0.00012 0.00011 1.91504 A18 1.91545 0.00000 0.00003 -0.00006 -0.00003 1.91542 A19 2.01657 0.00001 0.00006 0.00004 0.00010 2.01667 A20 2.17363 -0.00002 -0.00006 -0.00005 -0.00012 2.17351 A21 2.09288 0.00000 0.00000 0.00001 0.00001 2.09289 A22 2.12863 0.00000 -0.00001 0.00001 0.00000 2.12863 A23 2.12539 0.00000 0.00000 0.00000 0.00000 2.12539 A24 2.02916 0.00000 0.00000 0.00000 0.00000 2.02916 D1 3.14120 0.00002 0.00030 0.00026 0.00055 -3.14143 D2 -0.00599 0.00001 0.00002 0.00002 0.00004 -0.00595 D3 0.00353 -0.00001 -0.00012 0.00001 -0.00011 0.00342 D4 3.13953 -0.00003 -0.00039 -0.00023 -0.00062 3.13891 D5 2.14296 0.00001 0.00028 0.00029 0.00056 2.14353 D6 0.07868 0.00000 0.00024 0.00005 0.00030 0.07898 D7 -2.04600 0.00001 0.00028 0.00013 0.00041 -2.04559 D8 -1.00401 0.00000 0.00001 0.00006 0.00007 -1.00393 D9 -3.06829 -0.00001 -0.00002 -0.00017 -0.00020 -3.06848 D10 1.09022 -0.00001 0.00002 -0.00010 -0.00008 1.09014 D11 -0.93394 0.00000 -0.00009 -0.00023 -0.00032 -0.93426 D12 -2.97713 0.00000 -0.00010 -0.00037 -0.00046 -2.97759 D13 1.18169 0.00001 -0.00014 -0.00016 -0.00030 1.18138 D14 1.16644 0.00000 -0.00006 -0.00037 -0.00042 1.16602 D15 -0.87675 -0.00001 -0.00007 -0.00050 -0.00057 -0.87732 D16 -3.00111 0.00000 -0.00011 -0.00030 -0.00041 -3.00153 D17 -3.06945 0.00000 -0.00005 -0.00024 -0.00029 -3.06975 D18 1.17055 -0.00001 -0.00006 -0.00038 -0.00044 1.17010 D19 -0.95382 0.00000 -0.00010 -0.00018 -0.00028 -0.95411 D20 -1.01543 0.00000 -0.00123 0.00060 -0.00063 -1.01606 D21 2.11006 0.00000 -0.00139 0.00058 -0.00080 2.10926 D22 1.08933 -0.00001 -0.00128 0.00056 -0.00071 1.08861 D23 -2.06836 -0.00001 -0.00143 0.00054 -0.00089 -2.06925 D24 -3.13558 0.00001 -0.00129 0.00084 -0.00046 -3.13604 D25 -0.01009 0.00000 -0.00145 0.00081 -0.00063 -0.01072 D26 0.01121 0.00000 0.00006 0.00003 0.00009 0.01129 D27 -3.13217 0.00001 0.00028 0.00004 0.00032 -3.13185 D28 3.13604 -0.00001 -0.00010 0.00000 -0.00009 3.13595 D29 -0.00733 0.00001 0.00012 0.00002 0.00014 -0.00720 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002278 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-6.037263D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393796 2.294775 -1.163967 2 1 0 1.946060 2.879857 -0.451814 3 1 0 1.361476 2.672105 -2.168394 4 6 0 0.786954 1.177763 -0.821730 5 1 0 0.242610 0.617626 -1.563632 6 6 0 0.787981 0.580870 0.564477 7 1 0 -0.238516 0.464513 0.901672 8 1 0 1.292886 1.242843 1.258116 9 6 0 1.476263 -0.811181 0.594375 10 1 0 1.010730 -1.445241 -0.156101 11 1 0 1.309676 -1.273174 1.561157 12 6 0 2.957273 -0.708979 0.326806 13 1 0 3.229044 -0.257238 -0.610140 14 6 0 3.895217 -1.112403 1.157568 15 1 0 3.660875 -1.563396 2.104615 16 1 0 4.938268 -1.010099 0.925313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 H 1.073450 1.825253 0.000000 4 C 1.316473 2.092245 2.092042 0.000000 5 H 2.073111 3.042296 2.416294 1.077257 0.000000 6 C 2.508386 2.767550 3.488659 1.509255 2.197186 7 H 3.206426 3.526780 4.105939 2.128480 2.516476 8 H 2.642581 2.455669 3.713283 2.141486 3.075100 9 C 3.570089 3.865098 4.447399 2.537006 2.867122 10 H 3.892333 4.434947 4.596181 2.715379 2.612771 11 H 4.490394 4.658830 5.429315 3.458103 3.805005 12 C 3.699920 3.809009 4.494922 3.096646 3.564132 13 H 3.191807 3.393004 3.807495 2.840387 3.254738 14 C 4.822395 4.725195 5.639536 4.338637 4.872316 15 H 5.541549 5.405406 6.440909 4.933241 5.467854 16 H 5.277364 5.097209 5.993587 5.007225 5.558196 6 7 8 9 10 6 C 0.000000 7 H 1.086708 0.000000 8 H 1.083639 1.754434 0.000000 9 C 1.553201 2.159235 2.166379 0.000000 10 H 2.161938 2.515285 3.050478 1.087183 0.000000 11 H 2.168644 2.418962 2.534257 1.084369 1.751557 12 C 2.534962 3.452626 2.728944 1.508453 2.136425 13 H 2.835655 3.851034 3.080476 2.197714 2.557033 14 C 3.588015 4.431692 3.511328 2.501851 3.186969 15 H 3.901721 4.556834 3.768144 2.760286 3.485408 16 H 4.459402 5.382762 4.298292 3.483470 4.096872 11 12 13 14 15 11 H 0.000000 12 C 2.134599 0.000000 13 H 3.070933 1.075080 0.000000 14 C 2.621784 1.316303 2.073616 0.000000 15 H 2.430578 2.094204 3.043423 1.074807 0.000000 16 H 3.693262 2.091225 2.417822 1.073482 1.824451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275868 0.969758 -0.132898 2 1 0 2.043460 1.402257 -1.088622 3 1 0 3.007491 1.486163 0.459005 4 6 0 1.697015 -0.135491 0.287167 5 1 0 1.955531 -0.539528 1.251742 6 6 0 0.659639 -0.916471 -0.482099 7 1 0 1.010075 -1.936407 -0.615741 8 1 0 0.515402 -0.482927 -1.464701 9 6 0 -0.702786 -0.958136 0.262548 10 1 0 -0.536025 -1.325857 1.271973 11 1 0 -1.362755 -1.659593 -0.235704 12 6 0 -1.352453 0.402152 0.317120 13 1 0 -0.772729 1.174178 0.790083 14 6 0 -2.537780 0.683507 -0.181371 15 1 0 -3.142799 -0.061333 -0.665494 16 1 0 -2.954674 1.671142 -0.125344 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075134 1.9302601 1.6596214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6652636122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 -0.000005 0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661220 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003510 0.000000680 0.000004519 2 1 0.000000630 0.000000775 -0.000000387 3 1 -0.000000860 -0.000001285 -0.000000015 4 6 0.000001967 -0.000014908 -0.000001372 5 1 -0.000002078 0.000007017 -0.000004792 6 6 -0.000007858 0.000035006 0.000011963 7 1 -0.000001276 -0.000001521 -0.000004954 8 1 -0.000000279 -0.000005824 -0.000002486 9 6 0.000010410 -0.000034003 -0.000008873 10 1 0.000001183 0.000007857 0.000003824 11 1 0.000001518 0.000010578 -0.000000487 12 6 -0.000006818 -0.000004388 -0.000003102 13 1 -0.000000327 0.000000128 0.000003082 14 6 0.000005706 -0.000002123 0.000001561 15 1 0.000000285 0.000000077 -0.000000741 16 1 0.000001306 0.000001935 0.000002260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035006 RMS 0.000008553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023700 RMS 0.000004270 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -6.34D-08 DEPred=-6.04D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.48D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00219 0.00273 0.00364 0.01818 0.02056 Eigenvalues --- 0.03196 0.03254 0.03458 0.04222 0.04944 Eigenvalues --- 0.05314 0.05412 0.05574 0.09136 0.09474 Eigenvalues --- 0.12794 0.13454 0.15537 0.15922 0.16003 Eigenvalues --- 0.16012 0.16035 0.16413 0.21044 0.21971 Eigenvalues --- 0.22539 0.24516 0.29041 0.32181 0.34128 Eigenvalues --- 0.35284 0.35444 0.35695 0.35955 0.36576 Eigenvalues --- 0.36642 0.36788 0.36856 0.37054 0.37665 Eigenvalues --- 0.62907 0.64741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.87583916D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10546 -0.07886 -0.05300 0.02477 0.00163 Iteration 1 RMS(Cart)= 0.00008426 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48777 0.00000 0.00000 0.00000 0.00000 2.48777 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85208 0.00000 0.00001 -0.00002 -0.00001 2.85207 R6 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R7 2.04778 -0.00001 -0.00001 -0.00001 -0.00002 2.04776 R8 2.93513 0.00002 0.00005 0.00006 0.00011 2.93523 R9 2.05448 -0.00001 -0.00001 -0.00002 -0.00003 2.05445 R10 2.04916 -0.00001 -0.00001 -0.00001 -0.00001 2.04915 R11 2.85056 0.00000 0.00000 -0.00001 0.00000 2.85056 R12 2.03161 0.00000 -0.00001 0.00000 -0.00001 2.03160 R13 2.48745 0.00001 0.00000 0.00001 0.00001 2.48746 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A2 2.12546 0.00000 0.00000 0.00001 0.00001 2.12547 A3 2.12660 0.00000 0.00000 -0.00001 -0.00001 2.12658 A4 2.08872 0.00000 -0.00002 -0.00001 -0.00003 2.08869 A5 2.18221 -0.00001 0.00001 -0.00003 -0.00002 2.18219 A6 2.01225 0.00001 0.00001 0.00005 0.00005 2.01230 A7 1.90360 0.00000 -0.00002 0.00000 -0.00003 1.90358 A8 1.92478 0.00000 0.00001 0.00001 0.00002 1.92480 A9 1.95243 0.00000 0.00003 -0.00002 0.00001 1.95244 A10 1.88274 0.00000 0.00004 0.00001 0.00005 1.88279 A11 1.89299 0.00000 -0.00002 -0.00001 -0.00003 1.89296 A12 1.90573 0.00000 -0.00004 0.00001 -0.00002 1.90571 A13 1.89617 0.00000 -0.00001 0.00000 -0.00001 1.89616 A14 1.90808 -0.00001 -0.00003 -0.00005 -0.00008 1.90800 A15 1.95082 0.00001 0.00000 0.00000 0.00000 1.95082 A16 1.87673 0.00000 0.00004 0.00002 0.00006 1.87679 A17 1.91504 0.00000 0.00004 0.00001 0.00004 1.91508 A18 1.91542 0.00000 -0.00003 0.00002 -0.00001 1.91541 A19 2.01667 0.00000 0.00002 -0.00001 0.00001 2.01668 A20 2.17351 0.00000 -0.00001 0.00001 0.00000 2.17351 A21 2.09289 0.00000 0.00000 -0.00001 -0.00001 2.09288 A22 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A23 2.12539 0.00000 0.00001 0.00001 0.00001 2.12541 A24 2.02916 0.00000 0.00000 0.00000 -0.00001 2.02915 D1 -3.14143 0.00000 -0.00001 -0.00005 -0.00006 -3.14149 D2 -0.00595 0.00000 0.00003 0.00007 0.00010 -0.00585 D3 0.00342 0.00000 0.00000 -0.00009 -0.00008 0.00334 D4 3.13891 0.00000 0.00004 0.00003 0.00007 3.13898 D5 2.14353 0.00000 0.00006 -0.00007 -0.00001 2.14351 D6 0.07898 0.00000 0.00002 -0.00008 -0.00007 0.07891 D7 -2.04559 0.00000 0.00003 -0.00009 -0.00006 -2.04565 D8 -1.00393 0.00000 0.00009 0.00004 0.00014 -1.00380 D9 -3.06848 0.00000 0.00005 0.00003 0.00008 -3.06840 D10 1.09014 0.00000 0.00007 0.00002 0.00009 1.09023 D11 -0.93426 0.00000 -0.00008 0.00000 -0.00008 -0.93433 D12 -2.97759 0.00000 -0.00010 0.00001 -0.00010 -2.97769 D13 1.18138 0.00000 -0.00005 0.00001 -0.00003 1.18135 D14 1.16602 0.00000 -0.00011 -0.00001 -0.00012 1.16590 D15 -0.87732 0.00000 -0.00013 -0.00001 -0.00014 -0.87746 D16 -3.00153 0.00000 -0.00007 -0.00001 -0.00008 -3.00160 D17 -3.06975 0.00000 -0.00009 0.00000 -0.00009 -3.06984 D18 1.17010 0.00000 -0.00011 0.00000 -0.00011 1.16999 D19 -0.95411 0.00000 -0.00005 0.00001 -0.00005 -0.95415 D20 -1.01606 0.00000 -0.00025 0.00022 -0.00003 -1.01609 D21 2.10926 0.00000 -0.00028 0.00014 -0.00015 2.10911 D22 1.08861 0.00000 -0.00025 0.00023 -0.00002 1.08860 D23 -2.06925 0.00000 -0.00028 0.00014 -0.00013 -2.06939 D24 -3.13604 0.00000 -0.00019 0.00027 0.00008 -3.13596 D25 -0.01072 0.00000 -0.00022 0.00019 -0.00004 -0.01076 D26 0.01129 0.00000 0.00007 -0.00001 0.00006 0.01135 D27 -3.13185 0.00000 0.00003 0.00012 0.00015 -3.13170 D28 3.13595 0.00000 0.00004 -0.00010 -0.00006 3.13588 D29 -0.00720 0.00000 0.00000 0.00004 0.00003 -0.00716 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-4.339287D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3751 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7796 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.845 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6746 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0314 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2932 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.0684 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2817 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.866 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8731 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4604 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1901 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6425 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3251 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7735 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5286 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7235 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7455 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5469 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.533 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9136 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9617 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7761 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2621 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9909 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3408 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.196 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.846 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.815 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 4.5253 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2035 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.5212 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -175.811 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4603 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -53.5291 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -170.6035 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6882 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.8079 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -50.2665 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -171.9747 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -175.8836 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0421 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.6662 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.216 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8515 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 62.373 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -118.5595 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -179.6817 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -0.6142 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6471 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.4417 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6765 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393796 2.294775 -1.163967 2 1 0 1.946060 2.879857 -0.451814 3 1 0 1.361476 2.672105 -2.168394 4 6 0 0.786954 1.177763 -0.821730 5 1 0 0.242610 0.617626 -1.563632 6 6 0 0.787981 0.580870 0.564477 7 1 0 -0.238516 0.464513 0.901672 8 1 0 1.292886 1.242843 1.258116 9 6 0 1.476263 -0.811181 0.594375 10 1 0 1.010730 -1.445241 -0.156101 11 1 0 1.309676 -1.273174 1.561157 12 6 0 2.957273 -0.708979 0.326806 13 1 0 3.229044 -0.257238 -0.610140 14 6 0 3.895217 -1.112403 1.157568 15 1 0 3.660875 -1.563396 2.104615 16 1 0 4.938268 -1.010099 0.925313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 H 1.073450 1.825253 0.000000 4 C 1.316473 2.092245 2.092042 0.000000 5 H 2.073111 3.042296 2.416294 1.077257 0.000000 6 C 2.508386 2.767550 3.488659 1.509255 2.197186 7 H 3.206426 3.526780 4.105939 2.128480 2.516476 8 H 2.642581 2.455669 3.713283 2.141486 3.075100 9 C 3.570089 3.865098 4.447399 2.537006 2.867122 10 H 3.892333 4.434947 4.596181 2.715379 2.612771 11 H 4.490394 4.658830 5.429315 3.458103 3.805005 12 C 3.699920 3.809009 4.494922 3.096646 3.564132 13 H 3.191807 3.393004 3.807495 2.840387 3.254738 14 C 4.822395 4.725195 5.639536 4.338637 4.872316 15 H 5.541549 5.405406 6.440909 4.933241 5.467854 16 H 5.277364 5.097209 5.993587 5.007225 5.558196 6 7 8 9 10 6 C 0.000000 7 H 1.086708 0.000000 8 H 1.083639 1.754434 0.000000 9 C 1.553201 2.159235 2.166379 0.000000 10 H 2.161938 2.515285 3.050478 1.087183 0.000000 11 H 2.168644 2.418962 2.534257 1.084369 1.751557 12 C 2.534962 3.452626 2.728944 1.508453 2.136425 13 H 2.835655 3.851034 3.080476 2.197714 2.557033 14 C 3.588015 4.431692 3.511328 2.501851 3.186969 15 H 3.901721 4.556834 3.768144 2.760286 3.485408 16 H 4.459402 5.382762 4.298292 3.483470 4.096872 11 12 13 14 15 11 H 0.000000 12 C 2.134599 0.000000 13 H 3.070933 1.075080 0.000000 14 C 2.621784 1.316303 2.073616 0.000000 15 H 2.430578 2.094204 3.043423 1.074807 0.000000 16 H 3.693262 2.091225 2.417822 1.073482 1.824451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275868 0.969758 -0.132898 2 1 0 2.043460 1.402257 -1.088622 3 1 0 3.007491 1.486163 0.459005 4 6 0 1.697015 -0.135491 0.287167 5 1 0 1.955531 -0.539528 1.251742 6 6 0 0.659639 -0.916471 -0.482099 7 1 0 1.010075 -1.936407 -0.615741 8 1 0 0.515402 -0.482927 -1.464701 9 6 0 -0.702786 -0.958136 0.262548 10 1 0 -0.536025 -1.325857 1.271973 11 1 0 -1.362755 -1.659593 -0.235704 12 6 0 -1.352453 0.402152 0.317120 13 1 0 -0.772729 1.174178 0.790083 14 6 0 -2.537780 0.683507 -0.181371 15 1 0 -3.142799 -0.061333 -0.665494 16 1 0 -2.954674 1.671142 -0.125344 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075134 1.9302601 1.6596214 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02701 1.04080 Alpha virt. eigenvalues -- 1.08678 1.10366 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53740 1.59660 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73924 1.77061 2.01322 2.08158 2.33006 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195640 0.399408 0.395993 0.541985 -0.041054 -0.078895 2 H 0.399408 0.464954 -0.021369 -0.054380 0.002299 -0.001786 3 H 0.395993 -0.021369 0.466340 -0.051576 -0.002096 0.002579 4 C 0.541985 -0.054380 -0.051576 5.288881 0.397753 0.270169 5 H -0.041054 0.002299 -0.002096 0.397753 0.460412 -0.040639 6 C -0.078895 -0.001786 0.002579 0.270169 -0.040639 5.455968 7 H 0.001060 0.000055 -0.000063 -0.048687 -0.000655 0.386853 8 H 0.001850 0.002248 0.000054 -0.048856 0.002209 0.388728 9 C 0.000615 0.000001 -0.000071 -0.091488 0.000038 0.248847 10 H 0.000181 0.000006 0.000000 -0.001456 0.001980 -0.048720 11 H -0.000048 0.000000 0.000001 0.003525 -0.000037 -0.037503 12 C 0.000109 0.000066 0.000002 -0.000168 0.000154 -0.090476 13 H 0.001674 0.000050 0.000035 0.004260 0.000078 -0.001726 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001060 0.001850 0.000615 0.000181 -0.000048 0.000109 2 H 0.000055 0.002248 0.000001 0.000006 0.000000 0.000066 3 H -0.000063 0.000054 -0.000071 0.000000 0.000001 0.000002 4 C -0.048687 -0.048856 -0.091488 -0.001456 0.003525 -0.000168 5 H -0.000655 0.002209 0.000038 0.001980 -0.000037 0.000154 6 C 0.386853 0.388728 0.248847 -0.048720 -0.037503 -0.090476 7 H 0.503820 -0.021923 -0.044837 -0.000458 -0.002192 0.004086 8 H -0.021923 0.489428 -0.041344 0.003158 -0.000745 -0.000315 9 C -0.044837 -0.041344 5.462644 0.383745 0.393968 0.265658 10 H -0.000458 0.003158 0.383745 0.514274 -0.023288 -0.048375 11 H -0.002192 -0.000745 0.393968 -0.023288 0.491663 -0.050605 12 C 0.004086 -0.000315 0.265658 -0.048375 -0.050605 5.290720 13 H 0.000020 0.000339 -0.039530 -0.000048 0.002172 0.394986 14 C -0.000026 0.000863 -0.080362 0.000664 0.001973 0.544567 15 H -0.000001 0.000046 -0.001840 0.000083 0.002396 -0.054819 16 H 0.000001 -0.000011 0.002671 -0.000066 0.000058 -0.051775 13 14 15 16 1 C 0.001674 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004260 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001726 0.000540 0.000012 -0.000070 7 H 0.000020 -0.000026 -0.000001 0.000001 8 H 0.000339 0.000863 0.000046 -0.000011 9 C -0.039530 -0.080362 -0.001840 0.002671 10 H -0.000048 0.000664 0.000083 -0.000066 11 H 0.002172 0.001973 0.002396 0.000058 12 C 0.394986 0.544567 -0.054819 -0.051775 13 H 0.441872 -0.038968 0.002189 -0.001941 14 C -0.038968 5.195732 0.399798 0.396779 15 H 0.002189 0.399798 0.472544 -0.021971 16 H -0.001941 0.396779 -0.021971 0.467845 Mulliken charges: 1 1 C -0.418572 2 H 0.208446 3 H 0.210171 4 C -0.210159 5 H 0.219557 6 C -0.453881 7 H 0.222946 8 H 0.224271 9 C -0.458714 10 H 0.218320 11 H 0.218663 12 C -0.203815 13 H 0.234538 14 C -0.421817 15 H 0.201566 16 H 0.208479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000045 4 C 0.009398 6 C -0.006663 9 C -0.021730 12 C 0.030723 14 C -0.011773 Electronic spatial extent (au): = 772.0207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= -0.2968 Z= 0.0517 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0494 YY= -37.4377 ZZ= -39.2189 XY= 0.8904 XZ= 2.1007 YZ= -0.1632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1474 YY= 1.4643 ZZ= -0.3169 XY= 0.8904 XZ= 2.1007 YZ= -0.1632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7530 YYY= 0.4733 ZZZ= 0.0856 XYY= -0.1305 XXY= 4.9262 XXZ= -1.0525 XZZ= 4.0066 YZZ= -0.8151 YYZ= -0.1325 XYZ= -1.8093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8109 YYYY= -212.9000 ZZZZ= -90.0030 XXXY= 11.2239 XXXZ= 30.2832 YYYX= -2.8044 YYYZ= 1.4237 ZZZX= 2.5781 ZZZY= -2.9701 XXYY= -148.5249 XXZZ= -145.8697 YYZZ= -50.9609 XXYZ= 1.3007 YYXZ= -0.0219 ZZXY= 3.3539 N-N= 2.176652636122D+02 E-N=-9.735473084245D+02 KE= 2.312810636571D+02 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RHF|3-21G|C6H10|SA4213|11-Dec-2015 |0||# opt=noeigen freq hf/3-21g geom=connectivity integral=grid=ultraf ine||Opt_G3_HF321G SA4213TS||0,1|C,1.3937960612,2.2947752735,-1.163967 2801|H,1.9460595574,2.8798569371,-0.4518137431|H,1.3614757418,2.672104 7609,-2.168394242|C,0.7869543492,1.1777626394,-0.821729614|H,0.2426101 58,0.6176263234,-1.5636321217|C,0.7879805357,0.5808701823,0.5644767519 |H,-0.2385157345,0.4645132839,0.9016718455|H,1.2928856459,1.2428430674 ,1.2581163128|C,1.4762632787,-0.811181359,0.5943752867|H,1.0107300891, -1.4452409699,-0.1561010526|H,1.3096762688,-1.2731736908,1.5611574322| C,2.9572734865,-0.7089789446,0.3268063618|H,3.2290436067,-0.2572377431 ,-0.6101396228|C,3.8952167484,-1.1124032929,1.1575677295|H,3.660875032 3,-1.5633957814,2.1046154724|H,4.9382676748,-1.0100988461,0.9253134334 ||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=2.178e-009|R MSF=8.553e-006|Dipole=-0.1326408,-0.018874,-0.0002516|Quadrupole=-0.02 48829,-1.0962268,1.1211097,1.4267141,0.1678479,-0.7636635|PG=C01 [X(C6 H10)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 16:09:28 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" ---------------------- Opt_G3_HF321G SA4213TS ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3937960612,2.2947752735,-1.1639672801 H,0,1.9460595574,2.8798569371,-0.4518137431 H,0,1.3614757418,2.6721047609,-2.168394242 C,0,0.7869543492,1.1777626394,-0.821729614 H,0,0.242610158,0.6176263234,-1.5636321217 C,0,0.7879805357,0.5808701823,0.5644767519 H,0,-0.2385157345,0.4645132839,0.9016718455 H,0,1.2928856459,1.2428430674,1.2581163128 C,0,1.4762632787,-0.811181359,0.5943752867 H,0,1.0107300891,-1.4452409699,-0.1561010526 H,0,1.3096762688,-1.2731736908,1.5611574322 C,0,2.9572734865,-0.7089789446,0.3268063618 H,0,3.2290436067,-0.2572377431,-0.6101396228 C,0,3.8952167484,-1.1124032929,1.1575677295 H,0,3.6608750323,-1.5633957814,2.1046154724 H,0,4.9382676748,-1.0100988461,0.9253134334 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0735 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3165 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0773 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5093 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0867 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0836 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5532 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0872 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5085 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0751 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3163 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0748 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0735 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3751 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7796 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.845 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.6746 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.0314 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.2932 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.0684 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 110.2817 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.866 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.8731 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.4604 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.1901 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.6425 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.3251 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.7735 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.5286 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7235 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7455 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.5469 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.533 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.9136 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.9617 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.7761 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.2621 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9909 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.3408 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.196 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.846 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 122.815 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 4.5253 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -117.2035 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -57.5212 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -175.811 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 62.4603 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -53.5291 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -170.6035 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 67.6882 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 66.8079 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -50.2665 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -171.9747 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -175.8836 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 67.0421 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -54.6662 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -58.216 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 120.8515 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 62.373 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -118.5595 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -179.6817 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -0.6142 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 0.6471 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -179.4417 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.6765 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -0.4123 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393796 2.294775 -1.163967 2 1 0 1.946060 2.879857 -0.451814 3 1 0 1.361476 2.672105 -2.168394 4 6 0 0.786954 1.177763 -0.821730 5 1 0 0.242610 0.617626 -1.563632 6 6 0 0.787981 0.580870 0.564477 7 1 0 -0.238516 0.464513 0.901672 8 1 0 1.292886 1.242843 1.258116 9 6 0 1.476263 -0.811181 0.594375 10 1 0 1.010730 -1.445241 -0.156101 11 1 0 1.309676 -1.273174 1.561157 12 6 0 2.957273 -0.708979 0.326806 13 1 0 3.229044 -0.257238 -0.610140 14 6 0 3.895217 -1.112403 1.157568 15 1 0 3.660875 -1.563396 2.104615 16 1 0 4.938268 -1.010099 0.925313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 H 1.073450 1.825253 0.000000 4 C 1.316473 2.092245 2.092042 0.000000 5 H 2.073111 3.042296 2.416294 1.077257 0.000000 6 C 2.508386 2.767550 3.488659 1.509255 2.197186 7 H 3.206426 3.526780 4.105939 2.128480 2.516476 8 H 2.642581 2.455669 3.713283 2.141486 3.075100 9 C 3.570089 3.865098 4.447399 2.537006 2.867122 10 H 3.892333 4.434947 4.596181 2.715379 2.612771 11 H 4.490394 4.658830 5.429315 3.458103 3.805005 12 C 3.699920 3.809009 4.494922 3.096646 3.564132 13 H 3.191807 3.393004 3.807495 2.840387 3.254738 14 C 4.822395 4.725195 5.639536 4.338637 4.872316 15 H 5.541549 5.405406 6.440909 4.933241 5.467854 16 H 5.277364 5.097209 5.993587 5.007225 5.558196 6 7 8 9 10 6 C 0.000000 7 H 1.086708 0.000000 8 H 1.083639 1.754434 0.000000 9 C 1.553201 2.159235 2.166379 0.000000 10 H 2.161938 2.515285 3.050478 1.087183 0.000000 11 H 2.168644 2.418962 2.534257 1.084369 1.751557 12 C 2.534962 3.452626 2.728944 1.508453 2.136425 13 H 2.835655 3.851034 3.080476 2.197714 2.557033 14 C 3.588015 4.431692 3.511328 2.501851 3.186969 15 H 3.901721 4.556834 3.768144 2.760286 3.485408 16 H 4.459402 5.382762 4.298292 3.483470 4.096872 11 12 13 14 15 11 H 0.000000 12 C 2.134599 0.000000 13 H 3.070933 1.075080 0.000000 14 C 2.621784 1.316303 2.073616 0.000000 15 H 2.430578 2.094204 3.043423 1.074807 0.000000 16 H 3.693262 2.091225 2.417822 1.073482 1.824451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275868 0.969758 -0.132898 2 1 0 2.043460 1.402257 -1.088622 3 1 0 3.007491 1.486163 0.459005 4 6 0 1.697015 -0.135491 0.287167 5 1 0 1.955531 -0.539528 1.251742 6 6 0 0.659639 -0.916471 -0.482099 7 1 0 1.010075 -1.936407 -0.615741 8 1 0 0.515402 -0.482927 -1.464701 9 6 0 -0.702786 -0.958136 0.262548 10 1 0 -0.536025 -1.325857 1.271973 11 1 0 -1.362755 -1.659593 -0.235704 12 6 0 -1.352453 0.402152 0.317120 13 1 0 -0.772729 1.174178 0.790083 14 6 0 -2.537780 0.683507 -0.181371 15 1 0 -3.142799 -0.061333 -0.665494 16 1 0 -2.954674 1.671142 -0.125344 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075134 1.9302601 1.6596214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6652636122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1b\Opt_G3_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661220 A.U. after 1 cycles NFock= 1 Conv=0.73D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698398. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-04 3.61D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.06D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.45D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.24D-11 8.53D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-13 1.39D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-04 9.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-06 5.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-08 3.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.71D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 56.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02701 1.04080 Alpha virt. eigenvalues -- 1.08678 1.10366 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53740 1.59660 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73924 1.77061 2.01322 2.08158 2.33006 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195640 0.399408 0.395993 0.541985 -0.041054 -0.078895 2 H 0.399408 0.464954 -0.021369 -0.054380 0.002299 -0.001786 3 H 0.395993 -0.021369 0.466340 -0.051576 -0.002096 0.002579 4 C 0.541985 -0.054380 -0.051576 5.288881 0.397753 0.270169 5 H -0.041054 0.002299 -0.002096 0.397753 0.460412 -0.040639 6 C -0.078895 -0.001786 0.002579 0.270169 -0.040639 5.455968 7 H 0.001060 0.000055 -0.000063 -0.048687 -0.000655 0.386853 8 H 0.001850 0.002248 0.000054 -0.048856 0.002209 0.388728 9 C 0.000615 0.000001 -0.000071 -0.091488 0.000038 0.248847 10 H 0.000181 0.000006 0.000000 -0.001456 0.001980 -0.048720 11 H -0.000048 0.000000 0.000001 0.003525 -0.000037 -0.037503 12 C 0.000109 0.000066 0.000002 -0.000168 0.000154 -0.090476 13 H 0.001674 0.000050 0.000035 0.004260 0.000078 -0.001726 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001060 0.001850 0.000615 0.000181 -0.000048 0.000109 2 H 0.000055 0.002248 0.000001 0.000006 0.000000 0.000066 3 H -0.000063 0.000054 -0.000071 0.000000 0.000001 0.000002 4 C -0.048687 -0.048856 -0.091488 -0.001456 0.003525 -0.000168 5 H -0.000655 0.002209 0.000038 0.001980 -0.000037 0.000154 6 C 0.386853 0.388728 0.248847 -0.048720 -0.037503 -0.090476 7 H 0.503820 -0.021923 -0.044837 -0.000458 -0.002192 0.004086 8 H -0.021923 0.489428 -0.041344 0.003158 -0.000745 -0.000315 9 C -0.044837 -0.041344 5.462644 0.383745 0.393968 0.265658 10 H -0.000458 0.003158 0.383745 0.514274 -0.023288 -0.048375 11 H -0.002192 -0.000745 0.393968 -0.023288 0.491663 -0.050605 12 C 0.004086 -0.000315 0.265658 -0.048375 -0.050605 5.290720 13 H 0.000020 0.000339 -0.039530 -0.000048 0.002172 0.394986 14 C -0.000026 0.000863 -0.080362 0.000664 0.001973 0.544567 15 H -0.000001 0.000046 -0.001840 0.000083 0.002396 -0.054819 16 H 0.000001 -0.000011 0.002671 -0.000066 0.000058 -0.051775 13 14 15 16 1 C 0.001674 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004260 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001726 0.000540 0.000012 -0.000070 7 H 0.000020 -0.000026 -0.000001 0.000001 8 H 0.000339 0.000863 0.000046 -0.000011 9 C -0.039530 -0.080362 -0.001840 0.002671 10 H -0.000048 0.000664 0.000083 -0.000066 11 H 0.002172 0.001973 0.002396 0.000058 12 C 0.394986 0.544567 -0.054819 -0.051775 13 H 0.441872 -0.038968 0.002189 -0.001941 14 C -0.038968 5.195732 0.399798 0.396779 15 H 0.002189 0.399798 0.472544 -0.021971 16 H -0.001941 0.396779 -0.021971 0.467845 Mulliken charges: 1 1 C -0.418572 2 H 0.208446 3 H 0.210171 4 C -0.210159 5 H 0.219557 6 C -0.453881 7 H 0.222946 8 H 0.224271 9 C -0.458714 10 H 0.218320 11 H 0.218663 12 C -0.203815 13 H 0.234538 14 C -0.421818 15 H 0.201566 16 H 0.208479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000045 4 C 0.009398 6 C -0.006663 9 C -0.021730 12 C 0.030723 14 C -0.011773 APT charges: 1 1 C -0.136706 2 H 0.039315 3 H 0.033873 4 C 0.018962 5 H 0.013688 6 C 0.086277 7 H -0.042529 8 H -0.016445 9 C 0.099770 10 H -0.025671 11 H -0.034446 12 C 0.001382 13 H 0.031143 14 C -0.131011 15 H 0.032005 16 H 0.030391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063517 4 C 0.032650 6 C 0.027304 9 C 0.039653 12 C 0.032525 14 C -0.068615 Electronic spatial extent (au): = 772.0207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= -0.2968 Z= 0.0517 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0494 YY= -37.4377 ZZ= -39.2189 XY= 0.8904 XZ= 2.1007 YZ= -0.1632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1474 YY= 1.4643 ZZ= -0.3169 XY= 0.8904 XZ= 2.1007 YZ= -0.1632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7530 YYY= 0.4733 ZZZ= 0.0856 XYY= -0.1305 XXY= 4.9262 XXZ= -1.0525 XZZ= 4.0066 YZZ= -0.8151 YYZ= -0.1325 XYZ= -1.8093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8109 YYYY= -212.9000 ZZZZ= -90.0030 XXXY= 11.2239 XXXZ= 30.2832 YYYX= -2.8044 YYYZ= 1.4237 ZZZX= 2.5781 ZZZY= -2.9701 XXYY= -148.5249 XXZZ= -145.8697 YYZZ= -50.9609 XXYZ= 1.3007 YYXZ= -0.0219 ZZXY= 3.3539 N-N= 2.176652636122D+02 E-N=-9.735473080494D+02 KE= 2.312810635534D+02 Exact polarizability: 68.885 5.317 58.971 9.048 -4.002 42.500 Approx polarizability: 51.610 4.506 51.030 8.481 -4.411 39.059 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7044 -0.7926 -0.0007 -0.0006 -0.0005 1.9620 Low frequencies --- 74.5683 105.0299 130.5451 Diagonal vibrational polarizability: 3.2410458 1.3617056 2.8288151 Diagonal vibrational hyperpolarizability: 58.0404898 10.6615882 -9.7815819 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.5683 105.0299 130.5451 Red. masses -- 2.7440 2.1174 2.2086 Frc consts -- 0.0090 0.0138 0.0222 IR Inten -- 0.0184 0.0505 0.0857 Raman Activ -- 13.1461 6.6537 3.8174 Depolar (P) -- 0.7376 0.7463 0.7449 Depolar (U) -- 0.8490 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.09 0.02 0.15 -0.05 -0.10 -0.08 0.03 -0.04 2 1 0.38 -0.14 -0.05 0.37 -0.22 -0.23 0.04 -0.17 -0.16 3 1 0.21 -0.13 0.06 0.13 -0.03 -0.09 -0.21 0.19 -0.02 4 6 0.02 0.02 0.05 -0.07 0.12 0.04 -0.08 0.07 0.08 5 1 -0.14 0.07 0.11 -0.28 0.28 0.17 -0.22 0.27 0.19 6 6 0.02 0.06 -0.01 -0.02 0.07 0.02 0.08 -0.11 0.05 7 1 0.01 0.06 -0.01 0.06 0.10 0.00 0.15 -0.11 0.25 8 1 0.08 0.08 -0.01 -0.02 0.08 0.02 0.20 -0.27 -0.04 9 6 0.00 0.07 -0.06 -0.04 -0.06 -0.03 -0.02 -0.06 -0.14 10 1 -0.02 0.13 -0.03 -0.06 -0.19 -0.07 -0.17 -0.16 -0.15 11 1 0.03 0.02 -0.03 0.00 -0.01 -0.15 -0.02 0.03 -0.28 12 6 -0.06 0.05 -0.13 -0.07 -0.08 0.13 0.09 -0.01 -0.08 13 1 0.02 0.15 -0.39 -0.17 -0.17 0.40 0.21 -0.06 -0.16 14 6 -0.20 -0.10 0.12 0.03 0.01 -0.05 0.02 0.09 0.13 15 1 -0.28 -0.22 0.39 0.14 0.10 -0.32 -0.12 0.14 0.22 16 1 -0.25 -0.12 0.08 0.01 -0.01 0.07 0.11 0.12 0.21 4 5 6 A A A Frequencies -- 290.7487 381.5150 447.0352 Red. masses -- 2.0313 1.9935 1.9660 Frc consts -- 0.1012 0.1710 0.2315 IR Inten -- 0.1904 3.6212 0.7324 Raman Activ -- 3.0697 8.9666 3.4563 Depolar (P) -- 0.7092 0.6858 0.1199 Depolar (U) -- 0.8299 0.8136 0.2141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.06 0.05 0.04 -0.02 0.10 0.09 0.07 2 1 -0.27 0.04 0.03 -0.16 0.15 0.08 0.33 0.26 0.09 3 1 0.11 0.04 -0.22 0.25 -0.08 -0.17 -0.01 -0.05 0.32 4 6 0.17 -0.05 0.02 0.07 0.04 0.02 0.00 0.04 -0.14 5 1 0.42 -0.12 -0.07 0.30 -0.08 -0.09 -0.07 0.05 -0.12 6 6 0.09 -0.04 0.10 -0.04 0.08 0.08 0.02 -0.13 -0.03 7 1 0.01 -0.08 0.22 0.05 0.14 -0.11 0.05 -0.17 0.29 8 1 0.21 -0.13 0.04 -0.13 0.21 0.15 0.01 -0.43 -0.16 9 6 -0.04 0.05 -0.09 -0.07 -0.15 0.04 0.01 -0.03 0.05 10 1 -0.23 -0.09 -0.11 -0.10 -0.12 0.06 0.12 0.15 0.10 11 1 0.03 0.13 -0.29 0.03 -0.20 -0.02 0.02 -0.16 0.22 12 6 -0.11 0.02 0.04 -0.03 -0.13 -0.09 -0.09 -0.05 -0.01 13 1 -0.24 -0.03 0.28 0.17 -0.15 -0.30 -0.11 -0.08 0.08 14 6 -0.10 0.02 0.00 -0.01 0.09 -0.01 -0.07 0.08 0.00 15 1 0.02 0.08 -0.24 -0.30 0.21 0.18 -0.14 0.22 -0.12 16 1 -0.20 -0.03 0.20 0.30 0.24 -0.10 0.04 0.12 0.14 7 8 9 A A A Frequencies -- 505.5035 678.9791 761.5671 Red. masses -- 1.8145 1.4510 1.4997 Frc consts -- 0.2732 0.3941 0.5125 IR Inten -- 0.5883 6.3315 19.9930 Raman Activ -- 4.3182 8.3040 10.2285 Depolar (P) -- 0.7498 0.5486 0.7500 Depolar (U) -- 0.8570 0.7085 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.02 0.00 -0.03 0.00 0.02 0.04 0.00 2 1 -0.07 -0.31 -0.14 -0.24 0.17 0.15 0.22 -0.06 -0.10 3 1 -0.22 0.19 -0.07 0.36 -0.33 -0.20 -0.26 0.23 0.18 4 6 0.02 -0.06 0.08 -0.11 0.05 0.03 0.09 -0.03 -0.03 5 1 -0.13 0.04 0.16 0.12 -0.15 -0.11 -0.03 0.14 0.07 6 6 0.09 0.03 -0.06 -0.05 0.02 0.03 -0.06 -0.02 0.05 7 1 0.04 0.04 -0.24 0.08 0.05 0.17 -0.11 0.00 -0.28 8 1 0.10 0.22 0.02 0.01 -0.10 -0.03 -0.24 0.22 0.18 9 6 0.12 0.01 0.03 0.04 0.02 -0.03 -0.07 -0.02 0.04 10 1 0.32 0.27 0.09 0.10 0.25 0.05 -0.25 0.08 0.10 11 1 0.17 -0.22 0.29 0.03 -0.11 0.16 -0.07 -0.01 0.02 12 6 -0.08 -0.05 -0.04 0.06 -0.02 -0.10 0.07 0.01 -0.12 13 1 -0.14 -0.07 0.08 -0.05 -0.10 0.17 -0.03 -0.09 0.15 14 6 -0.07 0.09 0.00 0.02 -0.02 0.02 0.02 -0.02 0.02 15 1 -0.17 0.27 -0.15 0.12 0.08 -0.25 0.16 0.05 -0.26 16 1 0.05 0.13 0.21 -0.13 -0.10 0.45 -0.20 -0.14 0.47 10 11 12 A A A Frequencies -- 885.7946 902.8779 1040.6614 Red. masses -- 2.2946 2.0440 1.7113 Frc consts -- 1.0608 0.9817 1.0919 IR Inten -- 1.9197 1.8000 2.6260 Raman Activ -- 14.8654 2.6033 1.9697 Depolar (P) -- 0.1872 0.6496 0.7466 Depolar (U) -- 0.3154 0.7876 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.01 0.04 0.03 0.02 0.04 0.05 0.03 2 1 -0.19 -0.04 0.03 -0.07 -0.19 -0.06 -0.14 -0.08 0.01 3 1 0.26 0.09 -0.28 -0.07 0.32 -0.10 0.24 0.11 -0.26 4 6 0.03 0.07 0.13 0.10 -0.01 0.06 0.01 0.04 0.07 5 1 0.12 0.00 0.07 0.00 -0.02 0.09 -0.02 0.01 0.07 6 6 0.04 -0.14 -0.15 -0.10 0.05 -0.06 -0.09 -0.13 -0.06 7 1 0.21 -0.05 -0.33 -0.30 -0.07 0.32 -0.16 -0.13 -0.22 8 1 0.06 0.07 -0.07 0.20 -0.21 -0.21 -0.25 -0.01 0.01 9 6 -0.12 -0.13 0.00 -0.13 0.12 -0.08 0.10 0.07 0.04 10 1 0.13 0.11 0.05 0.23 0.36 -0.05 -0.09 -0.23 -0.05 11 1 -0.33 -0.18 0.36 -0.16 -0.11 0.28 -0.04 0.35 -0.18 12 6 0.00 0.12 0.03 0.01 -0.12 0.01 0.00 -0.02 -0.01 13 1 0.07 0.03 0.07 0.11 -0.19 -0.02 -0.23 0.19 -0.06 14 6 -0.03 0.04 0.00 0.07 -0.06 0.02 -0.01 -0.06 -0.02 15 1 0.21 -0.16 0.01 -0.01 0.00 0.04 -0.31 0.23 -0.06 16 1 -0.31 -0.08 -0.11 0.24 0.01 -0.02 0.33 0.08 0.18 13 14 15 A A A Frequencies -- 1065.7859 1082.5839 1110.5554 Red. masses -- 1.7250 1.9966 1.2485 Frc consts -- 1.1545 1.3787 0.9072 IR Inten -- 4.3561 8.7906 92.7369 Raman Activ -- 4.7653 10.7168 1.4192 Depolar (P) -- 0.7454 0.4815 0.7125 Depolar (U) -- 0.8541 0.6500 0.8321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.04 0.00 0.02 -0.04 0.02 -0.02 -0.02 2 1 0.19 0.26 0.03 0.17 0.27 0.03 -0.13 0.17 0.10 3 1 0.08 -0.39 0.13 -0.02 -0.16 0.16 -0.09 0.02 0.08 4 6 -0.04 0.01 0.00 0.02 0.01 0.03 0.00 0.00 0.01 5 1 0.14 0.19 0.02 0.20 0.29 0.11 -0.03 0.10 0.06 6 6 0.14 -0.06 0.00 -0.14 -0.10 0.10 -0.01 -0.01 0.01 7 1 0.08 -0.03 -0.33 -0.28 -0.10 -0.24 -0.03 -0.02 -0.04 8 1 0.21 0.31 0.15 -0.06 0.21 0.23 0.02 0.03 0.02 9 6 -0.12 0.12 0.00 0.12 0.00 -0.16 0.00 0.01 -0.02 10 1 -0.16 0.25 0.06 0.30 0.19 -0.12 0.05 0.03 -0.01 11 1 -0.21 0.12 0.13 0.13 -0.20 0.11 0.01 -0.01 0.01 12 6 0.00 -0.06 0.01 -0.02 0.01 0.04 -0.01 -0.01 0.02 13 1 -0.07 -0.03 0.02 0.07 -0.05 0.03 -0.12 -0.07 0.26 14 6 0.03 -0.06 0.02 -0.02 0.03 0.03 0.06 0.03 -0.12 15 1 -0.13 0.10 -0.02 0.13 -0.08 0.00 -0.32 -0.19 0.69 16 1 0.33 0.06 -0.02 -0.04 0.05 -0.37 -0.19 -0.10 0.38 16 17 18 A A A Frequencies -- 1113.8741 1166.5249 1168.5941 Red. masses -- 1.2461 1.1669 1.2072 Frc consts -- 0.9109 0.9356 0.9713 IR Inten -- 58.5841 0.9969 3.3734 Raman Activ -- 1.9852 5.5976 2.6022 Depolar (P) -- 0.7393 0.7322 0.6817 Depolar (U) -- 0.8501 0.8454 0.8107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.06 -0.04 0.02 0.00 0.04 -0.04 -0.04 2 1 0.57 -0.43 -0.33 -0.02 0.14 0.05 0.16 -0.02 -0.06 3 1 0.32 -0.24 -0.19 0.17 -0.22 -0.05 -0.36 0.19 0.25 4 6 0.01 -0.01 0.00 0.05 -0.03 -0.01 -0.06 0.05 0.05 5 1 0.22 -0.16 -0.12 -0.22 0.28 0.20 0.55 -0.30 -0.26 6 6 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 7 1 -0.04 -0.01 0.02 -0.10 -0.02 0.02 0.05 0.01 0.01 8 1 -0.02 0.00 0.01 0.13 0.01 -0.02 0.05 0.03 0.01 9 6 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 10 1 0.03 0.01 -0.01 0.11 -0.11 -0.05 0.11 -0.06 -0.05 11 1 0.03 -0.03 0.00 -0.04 0.01 0.03 -0.10 0.04 0.06 12 6 -0.01 0.00 0.01 -0.03 -0.01 0.07 -0.02 0.01 0.05 13 1 0.00 -0.03 0.05 0.26 0.16 -0.57 0.08 0.16 -0.33 14 6 0.02 0.02 -0.03 0.02 0.01 -0.05 0.01 -0.01 -0.03 15 1 -0.06 -0.07 0.19 0.06 0.06 -0.18 -0.05 0.08 -0.11 16 1 -0.09 -0.04 0.10 -0.18 -0.10 0.40 -0.01 -0.04 0.26 19 20 21 A A A Frequencies -- 1222.3688 1269.0990 1373.4352 Red. masses -- 1.5115 1.7417 1.3084 Frc consts -- 1.3306 1.6528 1.4542 IR Inten -- 2.9779 4.0898 0.5424 Raman Activ -- 0.7553 5.7449 13.1134 Depolar (P) -- 0.5353 0.3197 0.5707 Depolar (U) -- 0.6973 0.4845 0.7267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.04 0.02 0.01 0.05 0.05 0.03 0.04 2 1 0.18 0.16 -0.01 -0.14 -0.21 -0.02 -0.10 -0.11 0.00 3 1 -0.05 -0.21 0.15 0.05 0.18 -0.14 0.08 0.21 -0.16 4 6 0.06 -0.02 0.04 0.00 -0.03 -0.10 -0.08 0.00 -0.08 5 1 0.12 0.21 0.12 -0.29 -0.12 -0.06 -0.08 -0.10 -0.12 6 6 -0.05 0.07 -0.02 0.00 0.00 0.12 0.03 -0.02 0.07 7 1 -0.03 0.04 0.20 0.39 0.15 -0.07 -0.43 -0.16 -0.08 8 1 0.29 -0.06 -0.13 -0.13 0.06 0.17 0.52 0.30 0.14 9 6 -0.01 -0.10 0.02 -0.01 -0.05 -0.13 -0.03 0.00 0.03 10 1 0.31 -0.28 -0.10 0.05 0.28 -0.01 0.37 -0.28 -0.14 11 1 -0.23 0.04 0.11 -0.14 -0.17 0.22 -0.05 0.03 0.02 12 6 0.05 0.10 -0.05 0.00 0.09 0.07 0.02 0.00 -0.03 13 1 -0.33 0.21 0.24 -0.14 0.28 -0.08 -0.01 -0.03 0.05 14 6 -0.02 -0.06 0.01 0.02 -0.07 -0.02 -0.01 0.01 0.00 15 1 -0.23 0.16 -0.05 -0.25 0.16 -0.02 0.01 0.00 -0.02 16 1 0.25 0.06 0.02 0.31 0.04 0.14 -0.06 -0.01 0.00 22 23 24 A A A Frequencies -- 1401.1161 1462.3895 1466.1145 Red. masses -- 1.2352 1.2500 1.2666 Frc consts -- 1.4287 1.5750 1.6041 IR Inten -- 0.8846 0.2946 0.4508 Raman Activ -- 16.5968 30.9247 31.0217 Depolar (P) -- 0.6679 0.7499 0.2451 Depolar (U) -- 0.8009 0.8571 0.3937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 -0.06 0.07 -0.01 0.04 -0.06 2 1 -0.01 -0.06 -0.01 -0.21 -0.29 0.03 0.15 0.22 -0.02 3 1 -0.02 0.01 0.01 0.00 -0.03 0.03 -0.01 -0.02 0.01 4 6 0.02 -0.01 -0.03 -0.01 0.03 -0.06 0.02 -0.02 0.05 5 1 -0.02 0.04 0.01 0.40 0.53 0.04 -0.31 -0.40 -0.02 6 6 -0.04 -0.01 0.04 0.02 0.00 -0.01 0.02 0.00 0.01 7 1 0.49 0.18 0.01 0.06 0.02 -0.01 -0.02 -0.02 0.01 8 1 0.02 0.03 0.05 -0.24 -0.06 0.00 -0.10 0.00 0.03 9 6 0.05 0.04 0.00 -0.04 0.03 0.01 0.00 0.01 0.00 10 1 0.17 -0.16 -0.10 0.23 -0.09 -0.08 0.09 -0.05 -0.03 11 1 -0.55 0.46 0.19 0.11 -0.04 -0.07 -0.05 0.06 0.02 12 6 0.00 -0.09 -0.03 0.03 0.04 0.01 0.04 0.05 0.03 13 1 0.03 -0.13 0.01 0.35 -0.26 0.11 0.54 -0.40 0.17 14 6 -0.02 0.05 0.00 -0.04 -0.03 -0.03 -0.07 -0.05 -0.05 15 1 0.07 -0.06 0.03 -0.18 0.11 -0.07 -0.31 0.18 -0.10 16 1 -0.20 -0.02 -0.11 0.02 0.00 0.02 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 1479.2806 1506.8913 1613.5533 Red. masses -- 1.2491 1.3152 1.1752 Frc consts -- 1.6104 1.7596 1.8027 IR Inten -- 1.2602 3.5067 2.8632 Raman Activ -- 5.9744 3.0790 15.9677 Depolar (P) -- 0.6387 0.7500 0.2887 Depolar (U) -- 0.7795 0.8571 0.4480 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 -0.01 0.02 0.00 -0.02 0.02 2 1 0.00 -0.04 0.00 -0.09 -0.10 0.01 0.34 0.38 0.10 3 1 0.01 0.10 -0.06 0.01 -0.04 0.02 0.07 0.41 -0.42 4 6 -0.02 -0.02 -0.03 -0.02 0.02 -0.02 -0.06 -0.08 0.00 5 1 0.12 0.14 0.00 0.08 0.09 -0.02 0.16 0.18 0.06 6 6 -0.10 -0.01 -0.03 0.08 0.06 0.00 0.02 0.01 -0.02 7 1 0.18 0.08 -0.02 -0.57 -0.17 0.08 0.07 0.01 0.17 8 1 0.68 0.12 -0.09 -0.17 -0.06 -0.01 -0.14 0.07 0.04 9 6 0.07 -0.03 0.02 0.08 -0.08 -0.05 -0.02 -0.01 0.00 10 1 -0.49 0.20 0.20 -0.33 0.20 0.13 0.08 0.15 0.03 11 1 0.05 0.03 -0.04 -0.48 0.24 0.23 0.03 0.05 -0.13 12 6 0.00 0.02 0.03 0.02 -0.01 0.02 0.04 -0.03 0.02 13 1 0.22 -0.14 0.05 0.03 0.00 0.01 -0.09 0.10 -0.03 14 6 -0.02 -0.02 -0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 15 1 -0.12 0.06 -0.02 -0.12 0.08 -0.01 -0.19 0.19 -0.04 16 1 0.02 0.00 -0.01 -0.11 -0.02 -0.08 -0.26 -0.09 -0.15 28 29 30 A A A Frequencies -- 1618.3250 1648.5405 1649.5691 Red. masses -- 1.1854 1.0901 1.0987 Frc consts -- 1.8291 1.7455 1.7614 IR Inten -- 2.1623 14.1312 4.4059 Raman Activ -- 17.2134 18.5138 6.5559 Depolar (P) -- 0.7042 0.7415 0.6469 Depolar (U) -- 0.8265 0.8516 0.7856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 2 1 -0.18 -0.21 -0.06 0.02 0.02 0.00 -0.10 -0.10 -0.03 3 1 -0.04 -0.23 0.23 0.00 0.02 -0.02 -0.01 -0.11 0.11 4 6 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 5 1 -0.09 -0.10 -0.03 0.00 -0.01 0.00 -0.05 -0.04 0.00 6 6 -0.02 -0.01 0.01 0.00 0.02 0.05 -0.01 -0.04 -0.05 7 1 0.03 0.01 -0.10 -0.06 0.05 -0.41 0.04 -0.08 0.53 8 1 0.11 -0.02 -0.02 0.10 -0.38 -0.16 -0.08 0.51 0.21 9 6 -0.03 0.01 0.01 -0.02 -0.06 0.02 0.00 -0.05 0.01 10 1 0.06 0.12 0.03 0.33 0.42 0.12 0.20 0.33 0.10 11 1 0.14 -0.04 -0.14 -0.05 0.33 -0.44 -0.02 0.23 -0.34 12 6 0.08 -0.05 0.03 -0.02 0.00 0.00 -0.01 0.01 0.00 13 1 -0.17 0.19 -0.04 0.03 -0.03 -0.01 0.02 -0.01 -0.01 14 6 0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.37 0.37 -0.08 0.08 -0.07 0.01 0.07 -0.06 0.01 16 1 -0.49 -0.18 -0.28 0.09 0.03 0.06 0.08 0.03 0.05 31 32 33 A A A Frequencies -- 1855.3179 1856.2424 3187.1734 Red. masses -- 4.0184 4.0195 1.0634 Frc consts -- 8.1497 8.1601 6.3644 IR Inten -- 6.9578 7.0152 22.0937 Raman Activ -- 23.2315 24.5058 57.8121 Depolar (P) -- 0.1496 0.1560 0.5067 Depolar (U) -- 0.2602 0.2699 0.6726 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.30 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 2 1 -0.36 -0.26 -0.28 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 1 0.12 -0.16 0.43 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.20 -0.32 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.28 0.20 0.23 0.01 0.01 0.01 0.00 0.00 0.00 6 6 0.03 0.04 -0.01 -0.01 0.01 0.00 0.01 -0.03 -0.01 7 1 0.12 0.06 0.06 0.01 0.01 -0.01 -0.14 0.42 0.05 8 1 -0.12 -0.09 -0.04 0.02 -0.01 -0.01 0.01 -0.04 0.06 9 6 0.01 0.01 0.00 -0.04 0.02 -0.01 0.01 0.04 -0.04 10 1 -0.02 -0.02 -0.01 -0.07 0.10 0.03 0.13 -0.26 0.74 11 1 0.00 0.00 0.03 0.12 -0.12 0.00 -0.24 -0.25 -0.20 12 6 -0.01 0.00 0.00 0.33 -0.13 0.13 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.16 0.38 0.02 -0.01 0.00 0.00 14 6 0.01 0.00 0.00 -0.32 0.09 -0.13 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.21 -0.49 -0.02 0.01 0.01 0.01 16 1 -0.01 -0.01 -0.01 0.25 0.36 0.20 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3196.1347 3237.4880 3250.9305 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4041 6.7720 6.8358 IR Inten -- 32.0302 23.1035 19.7120 Raman Activ -- 145.6554 98.3853 33.7155 Depolar (P) -- 0.1230 0.5728 0.6052 Depolar (U) -- 0.2191 0.7284 0.7540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.02 0.01 -0.02 0.04 -0.04 0.07 -0.15 6 6 0.02 -0.05 -0.04 0.01 -0.03 0.02 -0.02 0.05 -0.06 7 1 -0.25 0.74 0.08 -0.09 0.25 0.04 0.10 -0.29 -0.05 8 1 0.06 -0.18 0.37 -0.04 0.11 -0.24 0.11 -0.34 0.77 9 6 0.00 -0.01 0.03 -0.05 -0.04 -0.06 -0.02 -0.01 -0.03 10 1 -0.07 0.15 -0.42 0.04 -0.11 0.27 0.03 -0.08 0.22 11 1 0.03 0.02 0.03 0.53 0.56 0.40 0.18 0.18 0.13 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.01 -0.05 -0.06 -0.04 -0.02 -0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3301.4141 3307.7393 3315.7044 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9013 6.8389 6.9891 IR Inten -- 22.1159 13.4579 5.1656 Raman Activ -- 27.6414 65.8395 125.1330 Depolar (P) -- 0.7457 0.1160 0.1398 Depolar (U) -- 0.8543 0.2079 0.2453 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 2 1 0.07 -0.12 0.28 0.00 0.00 0.00 0.16 -0.28 0.63 3 1 -0.30 -0.21 -0.25 0.00 0.00 0.00 -0.33 -0.23 -0.27 4 6 -0.02 0.03 -0.06 0.00 0.00 0.00 0.00 -0.03 0.04 5 1 0.20 -0.31 0.73 0.00 0.00 0.01 -0.12 0.19 -0.45 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.07 -0.01 0.00 0.00 0.00 -0.01 0.04 0.01 8 1 0.02 -0.06 0.13 0.00 0.00 0.00 -0.01 0.01 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 11 1 0.00 0.00 0.00 0.03 0.03 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.11 0.15 0.09 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.06 0.01 -0.03 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.41 0.52 0.33 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.24 -0.59 -0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3333.9295 3384.3436 3386.3394 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1617 7.5124 7.5278 IR Inten -- 4.2791 23.1536 21.1834 Raman Activ -- 71.6978 60.7253 69.4333 Depolar (P) -- 0.3177 0.5759 0.6130 Depolar (U) -- 0.4821 0.7309 0.7600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.08 2 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.13 -0.26 0.55 3 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.52 0.37 0.41 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 5 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.04 -0.06 0.14 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.03 0.04 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 6 -0.05 -0.05 -0.04 0.01 0.02 0.01 0.00 0.00 0.00 13 1 0.51 0.67 0.41 -0.14 -0.18 -0.11 -0.01 -0.01 -0.01 14 6 0.02 0.02 0.01 0.00 0.09 0.02 0.00 0.00 0.00 15 1 -0.18 -0.22 -0.15 -0.34 -0.40 -0.26 -0.01 -0.01 -0.01 16 1 0.03 -0.06 0.00 0.30 -0.70 -0.04 0.01 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.54374 934.973061087.44152 X 0.99995 0.00733 0.00732 Y -0.00731 0.99997 -0.00336 Z -0.00734 0.00331 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33631 0.09264 0.07965 Rotational constants (GHZ): 7.00751 1.93026 1.65962 Zero-point vibrational energy 402161.7 (Joules/Mol) 96.11895 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.29 151.11 187.82 418.32 548.91 (Kelvin) 643.18 727.31 976.90 1095.72 1274.46 1299.04 1497.28 1533.43 1557.59 1597.84 1602.61 1678.37 1681.34 1758.71 1825.95 1976.06 2015.89 2104.05 2109.41 2128.35 2168.08 2321.54 2328.41 2371.88 2373.36 2669.39 2670.72 4585.63 4598.52 4658.02 4677.36 4749.99 4759.09 4770.55 4796.78 4869.31 4872.18 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.160014 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122022 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532647 Sum of electronic and thermal Enthalpies= -231.531703 Sum of electronic and thermal Free Energies= -231.570640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.950 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.304 15.758 Vibration 1 0.599 1.966 4.029 Vibration 2 0.605 1.945 3.359 Vibration 3 0.612 1.923 2.938 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.748288D-56 -56.125931 -129.234733 Total V=0 0.213631D+15 14.329664 32.995272 Vib (Bot) 0.139764D-68 -68.854603 -158.543583 Vib (Bot) 1 0.276406D+01 0.441547 1.016700 Vib (Bot) 2 0.195205D+01 0.290490 0.668879 Vib (Bot) 3 0.156143D+01 0.193524 0.445605 Vib (Bot) 4 0.657458D+00 -0.182132 -0.419374 Vib (Bot) 5 0.473412D+00 -0.324761 -0.747789 Vib (Bot) 6 0.384532D+00 -0.415068 -0.955729 Vib (Bot) 7 0.323536D+00 -0.490077 -1.128445 Vib (V=0) 0.399018D+02 1.600993 3.686422 Vib (V=0) 1 0.330892D+01 0.519686 1.196621 Vib (V=0) 2 0.251507D+01 0.400549 0.922299 Vib (V=0) 3 0.213954D+01 0.330319 0.760589 Vib (V=0) 4 0.132599D+01 0.122539 0.282156 Vib (V=0) 5 0.118856D+01 0.075022 0.172745 Vib (V=0) 6 0.113077D+01 0.053372 0.122895 Vib (V=0) 7 0.109555D+01 0.039631 0.091253 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183178D+06 5.262874 12.118216 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003511 0.000000677 0.000004520 2 1 0.000000630 0.000000774 -0.000000389 3 1 -0.000000859 -0.000001285 -0.000000014 4 6 0.000001967 -0.000014902 -0.000001377 5 1 -0.000002077 0.000007018 -0.000004791 6 6 -0.000007859 0.000035009 0.000011966 7 1 -0.000001276 -0.000001521 -0.000004953 8 1 -0.000000280 -0.000005824 -0.000002486 9 6 0.000010412 -0.000034012 -0.000008874 10 1 0.000001182 0.000007857 0.000003826 11 1 0.000001517 0.000010577 -0.000000486 12 6 -0.000006814 -0.000004389 -0.000003108 13 1 -0.000000327 0.000000129 0.000003088 14 6 0.000005701 -0.000002119 0.000001557 15 1 0.000000285 0.000000073 -0.000000739 16 1 0.000001310 0.000001938 0.000002262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035009 RMS 0.000008554 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023708 RMS 0.000004271 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00212 0.00281 0.00380 0.02457 0.02479 Eigenvalues --- 0.03698 0.03743 0.04738 0.05150 0.05211 Eigenvalues --- 0.05242 0.05308 0.05569 0.08699 0.09564 Eigenvalues --- 0.12580 0.12753 0.12952 0.13510 0.14105 Eigenvalues --- 0.14485 0.15824 0.15930 0.19655 0.20114 Eigenvalues --- 0.23366 0.24190 0.30017 0.32765 0.33537 Eigenvalues --- 0.36308 0.36559 0.37402 0.37704 0.38805 Eigenvalues --- 0.39392 0.39554 0.39604 0.39926 0.39954 Eigenvalues --- 0.74091 0.74213 Angle between quadratic step and forces= 56.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48777 0.00000 0.00000 0.00000 0.00000 2.48777 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85208 0.00000 0.00000 -0.00001 -0.00001 2.85207 R6 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R7 2.04778 -0.00001 0.00000 -0.00002 -0.00002 2.04776 R8 2.93513 0.00002 0.00000 0.00011 0.00011 2.93524 R9 2.05448 -0.00001 0.00000 -0.00003 -0.00003 2.05445 R10 2.04916 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R11 2.85056 0.00000 0.00000 -0.00001 -0.00001 2.85055 R12 2.03161 0.00000 0.00000 -0.00001 -0.00001 2.03160 R13 2.48745 0.00001 0.00000 0.00001 0.00001 2.48746 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A2 2.12546 0.00000 0.00000 0.00002 0.00002 2.12547 A3 2.12660 0.00000 0.00000 -0.00002 -0.00002 2.12658 A4 2.08872 0.00000 0.00000 -0.00004 -0.00004 2.08868 A5 2.18221 -0.00001 0.00000 -0.00003 -0.00003 2.18218 A6 2.01225 0.00001 0.00000 0.00007 0.00007 2.01232 A7 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90358 A8 1.92478 0.00000 0.00000 0.00003 0.00003 1.92481 A9 1.95243 0.00000 0.00000 0.00001 0.00001 1.95244 A10 1.88274 0.00000 0.00000 0.00005 0.00005 1.88279 A11 1.89299 0.00000 0.00000 -0.00004 -0.00004 1.89295 A12 1.90573 0.00000 0.00000 -0.00003 -0.00003 1.90570 A13 1.89617 0.00000 0.00000 -0.00002 -0.00002 1.89615 A14 1.90808 -0.00001 0.00000 -0.00009 -0.00009 1.90799 A15 1.95082 0.00001 0.00000 -0.00001 -0.00001 1.95081 A16 1.87673 0.00000 0.00000 0.00007 0.00007 1.87680 A17 1.91504 0.00000 0.00000 0.00005 0.00005 1.91509 A18 1.91542 0.00000 0.00000 0.00000 0.00000 1.91542 A19 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A20 2.17351 0.00000 0.00000 0.00001 0.00001 2.17352 A21 2.09289 0.00000 0.00000 -0.00001 -0.00001 2.09288 A22 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A23 2.12539 0.00000 0.00000 0.00001 0.00001 2.12540 A24 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 D1 -3.14143 0.00000 0.00000 -0.00005 -0.00005 -3.14149 D2 -0.00595 0.00000 0.00000 0.00008 0.00008 -0.00587 D3 0.00342 0.00000 0.00000 -0.00007 -0.00007 0.00335 D4 3.13891 0.00000 0.00000 0.00006 0.00006 3.13897 D5 2.14353 0.00000 0.00000 -0.00002 -0.00002 2.14351 D6 0.07898 0.00000 0.00000 -0.00008 -0.00008 0.07890 D7 -2.04559 0.00000 0.00000 -0.00007 -0.00007 -2.04566 D8 -1.00393 0.00000 0.00000 0.00011 0.00011 -1.00382 D9 -3.06848 0.00000 0.00000 0.00005 0.00005 -3.06843 D10 1.09014 0.00000 0.00000 0.00006 0.00006 1.09020 D11 -0.93426 0.00000 0.00000 -0.00008 -0.00008 -0.93434 D12 -2.97759 0.00000 0.00000 -0.00010 -0.00010 -2.97769 D13 1.18138 0.00000 0.00000 -0.00003 -0.00003 1.18135 D14 1.16602 0.00000 0.00000 -0.00013 -0.00013 1.16589 D15 -0.87732 0.00000 0.00000 -0.00015 -0.00015 -0.87746 D16 -3.00153 0.00000 0.00000 -0.00008 -0.00008 -3.00160 D17 -3.06975 0.00000 0.00000 -0.00010 -0.00010 -3.06985 D18 1.17010 0.00000 0.00000 -0.00012 -0.00012 1.16998 D19 -0.95411 0.00000 0.00000 -0.00006 -0.00006 -0.95416 D20 -1.01606 0.00000 0.00000 -0.00001 -0.00001 -1.01607 D21 2.10926 0.00000 0.00000 -0.00009 -0.00009 2.10917 D22 1.08861 0.00000 0.00000 -0.00001 -0.00001 1.08861 D23 -2.06925 0.00000 0.00000 -0.00008 -0.00008 -2.06934 D24 -3.13604 0.00000 0.00000 0.00011 0.00011 -3.13593 D25 -0.01072 0.00000 0.00000 0.00003 0.00003 -0.01069 D26 0.01129 0.00000 0.00000 0.00006 0.00006 0.01136 D27 -3.13185 0.00000 0.00000 0.00010 0.00010 -3.13175 D28 3.13595 0.00000 0.00000 -0.00002 -0.00002 3.13593 D29 -0.00720 0.00000 0.00000 0.00001 0.00001 -0.00718 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000245 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-4.568105D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3751 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7796 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.845 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6746 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0314 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2932 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.0684 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2817 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.866 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8731 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4604 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1901 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6425 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3251 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7735 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5286 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7235 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7455 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5469 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.533 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9136 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9617 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7761 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2621 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9909 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3408 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.196 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.846 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.815 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 4.5253 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2035 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.5212 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -175.811 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4603 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -53.5291 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -170.6035 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6882 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.8079 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -50.2665 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -171.9747 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -175.8836 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0421 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.6662 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.216 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8515 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 62.373 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -118.5595 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -179.6817 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -0.6142 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6471 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.4417 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6765 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RHF|3-21G|C6H10|SA4213|11-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Op t_G3_HF321G SA4213TS||0,1|C,1.3937960612,2.2947752735,-1.1639672801|H, 1.9460595574,2.8798569371,-0.4518137431|H,1.3614757418,2.6721047609,-2 .168394242|C,0.7869543492,1.1777626394,-0.821729614|H,0.242610158,0.61 76263234,-1.5636321217|C,0.7879805357,0.5808701823,0.5644767519|H,-0.2 385157345,0.4645132839,0.9016718455|H,1.2928856459,1.2428430674,1.2581 163128|C,1.4762632787,-0.811181359,0.5943752867|H,1.0107300891,-1.4452 409699,-0.1561010526|H,1.3096762688,-1.2731736908,1.5611574322|C,2.957 2734865,-0.7089789446,0.3268063618|H,3.2290436067,-0.2572377431,-0.610 1396228|C,3.8952167484,-1.1124032929,1.1575677295|H,3.6608750323,-1.56 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 16:09:34 2015.