Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7876. 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 15-Mar-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.59701 -0.07463 0. C -4.68657 -1.65672 0. H -5.01489 1.29851 -0.00488 H -3.61203 1.14925 0.01348 H -5.37307 -2.91045 -0.00957 H -4.11945 -3. 0.00684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5846 estimate D2E/DX2 ! ! R2 R(1,3) 1.4353 estimate D2E/DX2 ! ! R3 R(1,4) 1.5711 estimate D2E/DX2 ! ! R4 R(2,5) 1.4294 estimate D2E/DX2 ! ! R5 R(2,6) 1.4581 estimate D2E/DX2 ! ! A1 A(2,1,3) 159.8331 estimate D2E/DX2 ! ! A2 A(2,1,4) 144.4094 estimate D2E/DX2 ! ! A3 A(3,1,4) 55.7573 estimate D2E/DX2 ! ! A4 A(1,2,5) 154.5333 estimate D2E/DX2 ! ! A5 A(1,2,6) 153.8701 estimate D2E/DX2 ! ! A6 A(5,2,6) 51.5965 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.3269 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9554 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9523 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.2346 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.597015 -0.074627 0.000000 2 6 0 -4.686567 -1.656716 0.000000 3 1 0 -5.014893 1.298507 -0.004884 4 1 0 -3.612028 1.149254 0.013480 5 1 0 -5.373072 -2.910448 -0.009573 6 1 0 -4.119448 -3.000000 0.006838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584622 0.000000 3 H 1.435320 2.973410 0.000000 4 H 1.571071 3.004710 1.410902 0.000000 5 H 2.940108 1.429413 4.224171 4.425266 0.000000 6 H 2.964106 1.458109 4.390800 4.180170 1.256926 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789391 -0.053817 0.000406 2 6 0 -0.794381 -0.001930 -0.000411 3 1 0 2.119790 -0.592500 -0.000528 4 1 0 2.096235 0.818205 -0.000382 5 1 0 -2.104340 -0.573972 0.000408 6 1 0 -2.081740 0.682751 0.000528 --------------------------------------------------------------------- Rotational constants (GHZ): 271.8157948 15.3892426 14.5646480 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.491732090877 -0.101699125479 0.000767426304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.501163403105 -0.003647894375 -0.000775825746 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 4.005823083258 -1.119663359395 -0.000997647390 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 3.961309482473 1.546182920952 -0.000722503764 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.976625487364 -1.084649282464 0.000771830088 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.933919205000 1.290211840032 0.000998717719 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 24.3393620469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.445083005819 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 1.0735 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.73226 -0.66040 -0.53424 -0.36734 -0.31202 Alpha occ. eigenvalues -- -0.28449 Alpha virt. eigenvalues -- 0.04127 0.05713 0.09464 0.12760 0.13695 Alpha virt. eigenvalues -- 0.21210 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.73226 -0.66040 -0.53424 -0.36734 -0.31202 1 1 C 1S 0.58462 0.49245 -0.01665 -0.03148 0.00075 2 1PX -0.17107 0.22624 0.58023 -0.01064 -0.00022 3 1PY 0.00322 -0.01138 -0.01555 0.60680 -0.00006 4 1PZ -0.00012 -0.00008 -0.00003 0.00001 0.69211 5 2 C 1S 0.65479 -0.33246 -0.13435 0.00473 -0.00079 6 1PX 0.11408 0.37058 -0.51096 0.03178 -0.00017 7 1PY -0.00525 -0.00706 0.01709 0.62405 0.00007 8 1PZ 0.00015 -0.00007 0.00004 0.00002 0.72179 9 3 H 1S 0.18135 0.34365 0.36967 -0.20023 -0.00034 10 4 H 1S 0.15833 0.28963 0.31173 0.30214 -0.00032 11 5 H 1S 0.25760 -0.36248 0.27397 -0.23075 0.00023 12 6 H 1S 0.25067 -0.35340 0.27294 0.23577 0.00035 6 7 8 9 10 O V V V V Eigenvalues -- -0.28449 0.04127 0.05713 0.09464 0.12760 1 1 C 1S 0.05236 0.00089 0.51921 -0.03053 -0.28695 2 1PX 0.01791 0.00066 0.08057 -0.16885 -0.36202 3 1PY -0.52565 0.00015 0.13249 -0.44394 0.08903 4 1PZ -0.00017 0.72179 -0.00128 0.00028 0.00101 5 2 C 1S -0.02033 0.00035 -0.49673 -0.17870 -0.31974 6 1PX 0.01250 -0.00065 0.03731 0.10389 0.43029 7 1PY 0.56751 0.00009 -0.02439 -0.20535 0.08392 8 1PZ -0.00013 -0.69211 -0.00039 -0.00055 -0.00100 9 3 H 1S 0.24720 -0.00070 -0.37522 -0.34695 0.47659 10 4 H 1S -0.40295 -0.00062 -0.35809 0.56563 0.09452 11 5 H 1S -0.27501 -0.00020 0.33809 -0.18633 0.46431 12 6 H 1S 0.31446 -0.00036 0.27262 0.46211 0.18053 11 12 V V Eigenvalues -- 0.13695 0.21210 1 1 C 1S -0.05339 -0.23663 2 1PX 0.02429 0.64483 3 1PY 0.36018 -0.05293 4 1PZ 0.00017 0.00031 5 2 C 1S 0.01798 0.24698 6 1PX 0.05273 0.62232 7 1PY -0.48815 -0.00498 8 1PZ -0.00007 0.00033 9 3 H 1S 0.28612 -0.20245 10 4 H 1S -0.28029 -0.06745 11 5 H 1S -0.46276 0.13988 12 6 H 1S 0.50086 0.10949 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.17661 2 1PX 0.00603 0.83510 3 1PY -0.10018 -0.05605 1.28980 4 1PZ 0.00081 -0.00033 0.00011 0.95803 5 2 C 1S 0.44021 -0.53120 0.04308 -0.00118 1.11554 6 1PX 0.51470 -0.46453 0.03363 -0.00030 0.04007 7 1PY 0.00647 0.02548 0.16032 -0.00008 -0.02395 8 1PZ 0.00118 -0.00035 0.00008 0.99912 -0.00090 9 3 H 1S 0.57670 0.53555 -0.52104 -0.00068 -0.10228 10 4 H 1S 0.39878 0.41776 0.77504 -0.00040 -0.04975 11 5 H 1S -0.07920 0.06085 0.01046 0.00039 0.51375 12 6 H 1S -0.04597 0.07732 -0.04330 0.00036 0.47936 6 7 8 9 10 6 1PX 0.82519 7 1PY 0.02994 1.42376 8 1PZ -0.00030 -0.00002 1.04197 9 3 H 1S -0.08824 0.03654 -0.00053 0.77769 10 4 H 1S -0.05864 -0.07535 -0.00031 0.16675 0.91957 11 5 H 1S -0.51140 -0.58836 0.00055 0.00331 0.12460 12 6 H 1S -0.46082 0.66286 0.00057 0.11088 -0.06611 11 12 11 5 H 1S 0.80336 12 6 H 1S 0.25314 0.83338 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.17661 2 1PX 0.00000 0.83510 3 1PY 0.00000 0.00000 1.28980 4 1PZ 0.00000 0.00000 0.00000 0.95803 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11554 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.82519 7 1PY 0.00000 1.42376 8 1PZ 0.00000 0.00000 1.04197 9 3 H 1S 0.00000 0.00000 0.00000 0.77769 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.91957 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.80336 12 6 H 1S 0.00000 0.83338 Gross orbital populations: 1 1 1 C 1S 1.17661 2 1PX 0.83510 3 1PY 1.28980 4 1PZ 0.95803 5 2 C 1S 1.11554 6 1PX 0.82519 7 1PY 1.42376 8 1PZ 1.04197 9 3 H 1S 0.77769 10 4 H 1S 0.91957 11 5 H 1S 0.80336 12 6 H 1S 0.83338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259542 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.406455 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.777687 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.919575 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.803362 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833380 Mulliken charges: 1 1 C -0.259542 2 C -0.406455 3 H 0.222313 4 H 0.080425 5 H 0.196638 6 H 0.166620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043196 2 C -0.043196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1901 Y= 0.2340 Z= 0.0008 Tot= 0.3015 N-N= 2.433936204687D+01 E-N=-3.595490156917D+01 KE=-6.052167520224D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.732259 -0.767109 2 O -0.660396 -0.693166 3 O -0.534236 -0.536107 4 O -0.367340 -0.377796 5 O -0.312024 -0.317902 6 O -0.284490 -0.334003 7 V 0.041269 -0.233062 8 V 0.057135 -0.352466 9 V 0.094636 -0.283168 10 V 0.127598 -0.253739 11 V 0.136946 -0.243528 12 V 0.212095 -0.134664 Total kinetic energy from orbitals=-6.052167520224D+00 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 0.019981008 -0.050441144 0.000466840 2 6 0.005992885 0.057040333 -0.000123877 3 1 0.010213295 -0.118396491 0.000104524 4 1 -0.047929605 -0.101261019 -0.000661827 5 1 0.025229511 0.105761342 0.000357062 6 1 -0.013487095 0.107296979 -0.000142723 ------------------------------------------------------------------- Cartesian Forces: Max 0.118396491 RMS 0.055987850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.270669275 RMS 0.092447116 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24905 R2 0.00000 0.13186 R3 0.00000 0.00000 0.09676 R4 0.00000 0.00000 0.00000 0.13375 R5 0.00000 0.00000 0.00000 0.00000 0.12490 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.09676 0.12490 Eigenvalues --- 0.13186 0.13375 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24905 RFO step: Lambda=-2.76049431D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.12022008 RMS(Int)= 0.00087672 Iteration 2 RMS(Cart)= 0.00127480 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99450 -0.27067 0.00000 -0.19868 -0.19868 2.79582 R2 2.71236 -0.11624 0.00000 -0.10984 -0.10984 2.60252 R3 2.96889 -0.10894 0.00000 -0.11263 -0.11263 2.85626 R4 2.70120 -0.10488 0.00000 -0.09865 -0.09865 2.60255 R5 2.75543 -0.10409 0.00000 -0.10007 -0.10007 2.65536 A1 2.78961 -0.01879 0.00000 -0.01661 -0.01661 2.77301 A2 2.52042 -0.02943 0.00000 -0.02601 -0.02601 2.49441 A3 0.97315 0.04821 0.00000 0.04262 0.04262 1.01576 A4 2.69711 -0.02471 0.00000 -0.02184 -0.02184 2.67528 A5 2.68554 -0.02803 0.00000 -0.02477 -0.02477 2.66076 A6 0.90053 0.05273 0.00000 0.04661 0.04661 0.94714 D1 0.00571 -0.00001 0.00000 -0.00001 -0.00001 0.00570 D2 -3.14081 0.00000 0.00000 0.00001 0.00001 -3.14081 D3 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D4 -0.00410 0.00001 0.00000 0.00002 0.00002 -0.00408 Item Value Threshold Converged? Maximum Force 0.270669 0.000450 NO RMS Force 0.092447 0.000300 NO Maximum Displacement 0.227712 0.001800 NO RMS Displacement 0.119946 0.001200 NO Predicted change in Energy=-9.831715D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.601001 -0.125390 -0.000041 2 6 0 -4.681984 -1.602657 0.000056 3 1 0 -5.026110 1.184545 -0.005027 4 1 0 -3.625135 1.028754 0.013313 5 1 0 -5.367509 -2.797092 -0.009507 6 1 0 -4.101284 -2.882189 0.007067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479485 0.000000 3 H 1.377197 2.808370 0.000000 4 H 1.511470 2.835741 1.409730 0.000000 5 H 2.779499 1.377211 3.996249 4.203984 0.000000 6 H 2.801733 1.405156 4.170584 3.939826 1.269189 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737453 -0.053061 0.000404 2 6 0 -0.741171 -0.002575 -0.000411 3 1 0 2.004475 -0.592805 -0.000515 4 1 0 1.973678 0.816588 -0.000376 5 1 0 -1.991751 -0.579428 0.000409 6 1 0 -1.964097 0.689460 0.000523 --------------------------------------------------------------------- Rotational constants (GHZ): 269.9990343 17.4382422 16.3803037 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 24.9277392484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.342411815824 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0551 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 0.027344340 -0.028551002 0.000615233 2 6 0.005064813 0.036730306 -0.000189048 3 1 0.005041651 -0.110199061 0.000022619 4 1 -0.046545263 -0.099093716 -0.000653854 5 1 0.018816431 0.099301417 0.000287120 6 1 -0.009721973 0.101812056 -0.000082071 ------------------------------------------------------------------- Cartesian Forces: Max 0.110199061 RMS 0.051515311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238262239 RMS 0.084437153 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.03D-01 DEPred=-9.83D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21523 R2 -0.00851 0.12979 R3 -0.02169 -0.00621 0.09057 R4 -0.00630 -0.00144 -0.00551 0.13286 R5 -0.01152 -0.00306 -0.00577 -0.00245 0.12131 A1 -0.02570 -0.00773 -0.00353 -0.00726 -0.00605 A2 -0.01048 -0.00304 -0.00258 -0.00274 -0.00270 A3 0.03617 0.01077 0.00611 0.01000 0.00875 A4 -0.02281 -0.00682 -0.00356 -0.00636 -0.00545 A5 -0.01962 -0.00583 -0.00341 -0.00541 -0.00477 A6 0.04243 0.01265 0.00697 0.01177 0.01022 D1 -0.00008 -0.00002 -0.00001 -0.00002 -0.00002 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 D4 0.00007 0.00002 0.00001 0.00002 0.00002 A1 A2 A3 A4 A5 A1 0.16219 A2 -0.00102 0.15897 A3 -0.00116 0.00205 0.15912 A4 0.00123 -0.00113 -0.00010 0.16049 A5 0.00047 -0.00116 0.00070 -0.00009 0.15950 A6 -0.00170 0.00230 -0.00060 -0.00041 0.00058 D1 0.00001 0.00000 -0.00001 0.00001 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00001 0.00000 0.00001 -0.00001 0.00000 A6 D1 D2 D3 D4 A6 0.15983 D1 -0.00001 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00001 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17600192 RMS(Int)= 0.05191720 Iteration 2 RMS(Cart)= 0.06608469 RMS(Int)= 0.00003773 Iteration 3 RMS(Cart)= 0.00003675 RMS(Int)= 0.00000000 Iteration 4 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 2.79582 -0.23826 -0.39736 0.00000 -0.39736 2.39846 R2 2.60252 -0.10637 -0.21968 0.00000 -0.21968 2.38285 R3 2.85626 -0.10572 -0.22526 0.00000 -0.22526 2.63100 R4 2.60255 -0.09549 -0.19730 0.00000 -0.19730 2.40526 R5 2.65536 -0.09673 -0.20014 0.00000 -0.20014 2.45522 A1 2.77301 -0.02362 -0.03321 0.00000 -0.03321 2.73980 A2 2.49441 -0.02880 -0.05202 0.00000 -0.05202 2.44239 A3 1.01576 0.05243 0.08523 0.00000 0.08523 1.10100 A4 2.67528 -0.02804 -0.04368 0.00000 -0.04368 2.63160 A5 2.66076 -0.03009 -0.04955 0.00000 -0.04955 2.61122 A6 0.94714 0.05813 0.09322 0.00000 0.09322 1.04037 D1 0.00570 -0.00003 -0.00002 0.00000 -0.00002 0.00568 D2 -3.14081 0.00000 0.00001 0.00000 0.00001 -3.14080 D3 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D4 -0.00408 0.00003 0.00003 0.00000 0.00003 -0.00405 Item Value Threshold Converged? Maximum Force 0.238262 0.000450 NO RMS Force 0.084437 0.000300 NO Maximum Displacement 0.448666 0.001800 NO RMS Displacement 0.238169 0.001200 NO Predicted change in Energy=-1.770873D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.607855 -0.227252 -0.000101 2 6 0 -4.672474 -1.494818 0.000162 3 1 0 -5.041227 0.956875 -0.005219 4 1 0 -3.658786 0.791330 0.012882 5 1 0 -5.349495 -2.572589 -0.009283 6 1 0 -4.073187 -2.647576 0.007420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.269212 0.000000 3 H 1.260950 2.479275 0.000000 4 H 1.392268 2.500839 1.392436 0.000000 5 H 2.459821 1.272807 3.542902 3.764962 0.000000 6 H 2.478688 1.299249 3.732201 3.463789 1.278618 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633483 -0.051106 0.000394 2 6 0 -0.634845 -0.003738 -0.000406 3 1 0 1.774800 -0.587193 -0.000479 4 1 0 1.731761 0.804578 -0.000356 5 1 0 -1.768100 -0.583192 0.000400 6 1 0 -1.730289 0.694866 0.000504 --------------------------------------------------------------------- Rotational constants (GHZ): 272.3794711 22.9524437 21.1686458 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.3100084503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000005 0.000080 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.192614098186 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0292 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 0.044591461 0.153707262 0.000748508 2 6 -0.004829764 -0.143979531 -0.000228091 3 1 -0.007251162 -0.080925295 -0.000148824 4 1 -0.036459421 -0.083986114 -0.000532155 5 1 0.002135805 0.075715422 0.000081099 6 1 0.001813080 0.079468256 0.000079463 ------------------------------------------------------------------- Cartesian Forces: Max 0.153707262 RMS 0.063861395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086302468 RMS 0.046412434 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55616 R2 0.02204 0.12849 R3 0.00586 -0.00409 0.09277 R4 0.02067 -0.00298 -0.00367 0.13111 R5 0.01637 -0.00329 -0.00375 -0.00293 0.12174 A1 -0.01734 -0.00371 -0.00258 -0.00339 -0.00315 A2 -0.00735 -0.00295 -0.00234 -0.00268 -0.00258 A3 0.02469 0.00666 0.00492 0.00607 0.00573 A4 -0.01539 -0.00381 -0.00276 -0.00348 -0.00326 A5 -0.01557 -0.00405 -0.00297 -0.00369 -0.00347 A6 0.03096 0.00786 0.00572 0.00717 0.00673 D1 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00005 0.00001 0.00000 0.00001 0.00001 A1 A2 A3 A4 A5 A1 0.15975 A2 -0.00079 0.15899 A3 0.00104 0.00180 0.15716 A4 -0.00048 -0.00095 0.00143 0.15929 A5 -0.00058 -0.00106 0.00164 -0.00082 0.15905 A6 0.00106 0.00202 -0.00308 0.00153 0.00177 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15670 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.08783 0.11434 Eigenvalues --- 0.12791 0.13300 0.15298 0.16000 0.16000 Eigenvalues --- 0.16005 0.56510 RFO step: Lambda=-9.16709392D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.37431. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.16233372 RMS(Int)= 0.04872684 Iteration 2 RMS(Cart)= 0.04715814 RMS(Int)= 0.00021971 Iteration 3 RMS(Cart)= 0.00027239 RMS(Int)= 0.00000005 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39846 -0.01114 -0.14874 0.14170 -0.00704 2.39142 R2 2.38285 -0.07350 -0.08223 -0.17283 -0.25506 2.12779 R3 2.63100 -0.08630 -0.08432 -0.26210 -0.34641 2.28459 R4 2.40526 -0.06525 -0.07385 -0.15096 -0.22482 2.18044 R5 2.45522 -0.06967 -0.07491 -0.17365 -0.24857 2.20666 A1 2.73980 -0.02819 -0.01243 -0.08476 -0.09719 2.64261 A2 2.44239 -0.02613 -0.01947 -0.06872 -0.08819 2.35419 A3 1.10100 0.05432 0.03190 0.15348 0.18538 1.28638 A4 2.63160 -0.03037 -0.01635 -0.08763 -0.10397 2.52763 A5 2.61122 -0.03179 -0.01855 -0.09033 -0.10888 2.50234 A6 1.04037 0.06216 0.03490 0.17796 0.21285 1.25322 D1 0.00568 -0.00006 -0.00001 -0.00051 -0.00052 0.00516 D2 -3.14080 0.00000 0.00000 0.00003 0.00003 -3.14076 D3 -3.14075 0.00000 0.00000 -0.00003 -0.00003 -3.14078 D4 -0.00405 0.00006 0.00001 0.00051 0.00052 -0.00353 Item Value Threshold Converged? Maximum Force 0.086302 0.000450 NO RMS Force 0.046412 0.000300 NO Maximum Displacement 0.397973 0.001800 NO RMS Displacement 0.185554 0.001200 NO Predicted change in Energy=-9.538877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.590398 -0.224295 0.000111 2 6 0 -4.659614 -1.487888 0.000358 3 1 0 -5.074305 0.792379 -0.005591 4 1 0 -3.688539 0.580732 0.012430 5 1 0 -5.374867 -2.393237 -0.009686 6 1 0 -4.015302 -2.461721 0.008240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.265487 0.000000 3 H 1.125977 2.317676 0.000000 4 H 1.208954 2.285239 1.401951 0.000000 5 H 2.306469 1.153839 3.199767 3.418871 0.000000 6 H 2.310168 1.167712 3.422112 3.059953 1.361406 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634286 -0.039596 0.000384 2 6 0 -0.630707 -0.004229 -0.000399 3 1 0 1.607528 -0.605834 -0.000568 4 1 0 1.511039 0.792793 -0.000332 5 1 0 -1.592031 -0.642352 0.000522 6 1 0 -1.548008 0.718343 0.000467 --------------------------------------------------------------------- Rotational constants (GHZ): 258.5279708 25.9471197 23.5804787 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1190207542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000014 -0.000021 -0.003167 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.995833271839E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0146 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 0.042834158 0.116370750 0.000712742 2 6 -0.007452999 -0.119866891 -0.000255514 3 1 -0.028729209 -0.035140514 -0.000427638 4 1 -0.007248283 -0.050436234 -0.000147801 5 1 -0.016927716 0.043513794 -0.000163039 6 1 0.017524049 0.045559096 0.000281251 ------------------------------------------------------------------- Cartesian Forces: Max 0.119866891 RMS 0.046559827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058503615 RMS 0.030359948 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.30D-02 DEPred=-9.54D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 8.4853D-01 1.9373D+00 Trust test= 9.75D-01 RLast= 6.46D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59068 R2 0.06442 0.16935 R3 0.04258 0.02926 0.11950 R4 0.05298 0.02643 0.01992 0.15194 R5 0.04839 0.02525 0.01899 0.01716 0.14106 A1 -0.02249 -0.01627 -0.01461 -0.01393 -0.01393 A2 -0.00386 -0.00376 -0.00399 -0.00409 -0.00425 A3 0.02635 0.02003 0.01860 0.01803 0.01819 A4 -0.01553 -0.01033 -0.00958 -0.00943 -0.00951 A5 -0.01453 -0.00927 -0.00869 -0.00868 -0.00877 A6 0.03006 0.01960 0.01826 0.01811 0.01827 D1 -0.00008 -0.00003 -0.00002 -0.00002 -0.00002 D2 0.00000 -0.00001 0.00000 0.00000 0.00000 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 D4 0.00007 0.00002 0.00002 0.00002 0.00002 A1 A2 A3 A4 A5 A1 0.15704 A2 -0.00416 0.15702 A3 0.00712 0.00714 0.14574 A4 -0.00400 -0.00386 0.00786 0.15569 A5 -0.00436 -0.00392 0.00828 -0.00451 0.15531 A6 0.00836 0.00778 -0.01614 0.00882 0.00921 D1 0.00001 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14197 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.07761 0.10551 Eigenvalues --- 0.12738 0.13326 0.15960 0.16000 0.16001 Eigenvalues --- 0.21489 0.62702 RFO step: Lambda=-3.99931438D-02 EMin= 2.29999997D-03 Quartic linear search produced a step of 0.73724. Iteration 1 RMS(Cart)= 0.15425827 RMS(Int)= 0.06446962 Iteration 2 RMS(Cart)= 0.07285531 RMS(Int)= 0.00275530 Iteration 3 RMS(Cart)= 0.00278637 RMS(Int)= 0.00000155 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000009 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39142 0.03112 -0.00519 0.05532 0.05013 2.44155 R2 2.12779 -0.01938 -0.18804 0.08359 -0.10445 2.02334 R3 2.28459 -0.03899 -0.25539 -0.01060 -0.26599 2.01860 R4 2.18044 -0.02365 -0.16574 0.01093 -0.15481 2.02563 R5 2.20666 -0.02832 -0.18325 -0.00742 -0.19068 2.01598 A1 2.64261 -0.03325 -0.07165 -0.17122 -0.24287 2.39973 A2 2.35419 -0.02084 -0.06502 -0.08334 -0.14836 2.20583 A3 1.28638 0.05409 0.13667 0.25457 0.39124 1.67762 A4 2.52763 -0.02928 -0.07665 -0.13339 -0.21005 2.31758 A5 2.50234 -0.02923 -0.08027 -0.12842 -0.20869 2.29365 A6 1.25322 0.05850 0.15692 0.26181 0.41873 1.67195 D1 0.00516 -0.00008 -0.00038 -0.00131 -0.00170 0.00347 D2 -3.14076 0.00000 0.00002 -0.00014 -0.00012 -3.14089 D3 -3.14078 -0.00001 -0.00002 -0.00016 -0.00018 -3.14096 D4 -0.00353 0.00007 0.00038 0.00101 0.00140 -0.00213 Item Value Threshold Converged? Maximum Force 0.058504 0.000450 NO RMS Force 0.030360 0.000300 NO Maximum Displacement 0.432188 0.001800 NO RMS Displacement 0.226231 0.001200 NO Predicted change in Energy=-6.645087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.545205 -0.217745 0.000744 2 6 0 -4.638701 -1.506372 0.000558 3 1 0 -5.209575 0.621875 -0.007258 4 1 0 -3.641737 0.352027 0.012918 5 1 0 -5.475901 -2.175676 -0.011097 6 1 0 -3.891903 -2.268139 0.009996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.292015 0.000000 3 H 1.070707 2.203497 0.000000 4 H 1.068196 2.108967 1.591019 0.000000 5 H 2.167909 1.071918 2.810203 3.123143 0.000000 6 H 2.151977 1.066811 3.176278 2.632084 1.586835 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646615 -0.013400 0.000312 2 6 0 -0.645375 -0.005344 -0.000311 3 1 0 1.431431 -0.741739 -0.000646 4 1 0 1.285625 0.842584 -0.000230 5 1 0 -1.378400 -0.787444 0.000610 6 1 0 -1.346099 0.799062 0.000263 --------------------------------------------------------------------- Rotational constants (GHZ): 198.9372496 28.8997603 25.2340062 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.6490338065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000033 -0.000031 -0.004271 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.390715746923E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0056 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 0.011415730 0.045307573 0.000300226 2 6 -0.011944805 -0.046335269 -0.000306069 3 1 -0.022488387 -0.009238330 -0.000346470 4 1 0.020565630 -0.003685086 0.000231444 5 1 -0.019861377 0.009400278 -0.000206618 6 1 0.022313210 0.004550833 0.000327487 ------------------------------------------------------------------- Cartesian Forces: Max 0.046335269 RMS 0.019006236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032986237 RMS 0.015874145 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.05D-02 DEPred=-6.65D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 8.01D-01 DXNew= 1.4270D+00 2.4030D+00 Trust test= 9.11D-01 RLast= 8.01D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57392 R2 0.06886 0.17870 R3 0.05355 0.04838 0.15841 R4 0.05950 0.03817 0.04384 0.16663 R5 0.05651 0.03957 0.04814 0.03507 0.16289 A1 -0.01061 -0.01446 -0.01201 -0.01222 -0.01194 A2 0.00344 0.00161 0.00652 0.00242 0.00364 A3 0.00717 0.01285 0.00549 0.00980 0.00829 A4 -0.00518 -0.00650 -0.00259 -0.00504 -0.00423 A5 -0.00424 -0.00487 -0.00051 -0.00357 -0.00261 A6 0.00942 0.01137 0.00310 0.00861 0.00684 D1 -0.00008 -0.00003 -0.00003 -0.00003 -0.00003 D2 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 D3 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 D4 0.00007 0.00002 0.00001 0.00001 0.00001 A1 A2 A3 A4 A5 A1 0.15094 A2 -0.00589 0.15891 A3 0.01495 0.00698 0.13806 A4 -0.00824 -0.00381 0.01205 0.15341 A5 -0.00831 -0.00346 0.01176 -0.00642 0.15381 A6 0.01655 0.00726 -0.02381 0.01301 0.01261 D1 0.00001 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00001 0.00000 0.00001 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.13439 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00001 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.07977 0.11037 Eigenvalues --- 0.12996 0.13446 0.15979 0.16000 0.16023 Eigenvalues --- 0.25579 0.61971 RFO step: Lambda=-1.43100109D-02 EMin= 2.29999989D-03 Quartic linear search produced a step of 0.30497. Iteration 1 RMS(Cart)= 0.11378509 RMS(Int)= 0.01546783 Iteration 2 RMS(Cart)= 0.01722360 RMS(Int)= 0.00014726 Iteration 3 RMS(Cart)= 0.00015581 RMS(Int)= 0.00000083 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44155 0.03299 0.01529 0.02757 0.04285 2.48441 R2 2.02334 0.00671 -0.03185 -0.01659 -0.04844 1.97490 R3 2.01860 0.01543 -0.08112 0.14786 0.06673 2.08533 R4 2.02563 0.00965 -0.04721 0.03722 -0.00999 2.01564 R5 2.01598 0.01237 -0.05815 0.07519 0.01704 2.03302 A1 2.39973 -0.02204 -0.07407 -0.11171 -0.18578 2.21395 A2 2.20583 -0.00320 -0.04525 -0.00532 -0.05057 2.15526 A3 1.67762 0.02524 0.11932 0.11704 0.23635 1.91397 A4 2.31758 -0.01381 -0.06406 -0.06514 -0.12920 2.18838 A5 2.29365 -0.01237 -0.06364 -0.05664 -0.12029 2.17336 A6 1.67195 0.02618 0.12770 0.12179 0.24949 1.92144 D1 0.00347 -0.00009 -0.00052 -0.00410 -0.00462 -0.00115 D2 -3.14089 -0.00001 -0.00004 -0.00061 -0.00065 -3.14153 D3 -3.14096 -0.00001 -0.00005 -0.00049 -0.00054 -3.14150 D4 -0.00213 0.00007 0.00043 0.00301 0.00343 0.00131 Item Value Threshold Converged? Maximum Force 0.032986 0.000450 NO RMS Force 0.015874 0.000300 NO Maximum Displacement 0.253430 0.001800 NO RMS Displacement 0.126933 0.001200 NO Predicted change in Energy=-1.296283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.525642 -0.210798 0.001715 2 6 0 -4.642413 -1.520293 -0.000192 3 1 0 -5.302862 0.487766 -0.008784 4 1 0 -3.554935 0.313904 0.014005 5 1 0 -5.563370 -2.058252 -0.011948 6 1 0 -3.813802 -2.206356 0.011065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314692 0.000000 3 H 1.045071 2.113899 0.000000 4 H 1.103510 2.132390 1.756700 0.000000 5 H 2.118998 1.066630 2.559313 3.108313 0.000000 6 H 2.118739 1.075828 3.078310 2.533522 1.755976 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656748 -0.012200 -0.000157 2 6 0 -0.657891 -0.000392 0.000153 3 1 0 1.275967 -0.854069 0.000200 4 1 0 1.273855 0.902630 0.000292 5 1 0 -1.283326 -0.864412 -0.000180 6 1 0 -1.259642 0.891404 -0.000290 --------------------------------------------------------------------- Rotational constants (GHZ): 162.4195120 29.8952795 25.2480687 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5955633231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000003 -0.000005 0.007275 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.266584854867E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0038 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 0.024285414 0.012874101 0.000221674 2 6 0.002023094 -0.013845836 0.000119782 3 1 -0.016742951 0.009528478 -0.000198925 4 1 -0.005617635 -0.006214452 -0.000041170 5 1 -0.009222267 -0.001547968 -0.000142717 6 1 0.005274345 -0.000794323 0.000041357 ------------------------------------------------------------------- Cartesian Forces: Max 0.024285414 RMS 0.009154969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018822933 RMS 0.007484354 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.24D-02 DEPred=-1.30D-02 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 2.4000D+00 1.3261D+00 Trust test= 9.58D-01 RLast= 4.42D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53224 R2 0.04521 0.18295 R3 0.04688 0.02768 0.17353 R4 0.04250 0.03336 0.03648 0.16102 R5 0.04112 0.02949 0.04696 0.02842 0.15731 A1 0.00596 0.00472 -0.01872 -0.00278 -0.00656 A2 0.00525 0.00369 0.00580 0.00344 0.00423 A3 -0.01120 -0.00841 0.01292 -0.00066 0.00233 A4 0.00494 0.00512 -0.00659 0.00069 -0.00094 A5 0.00390 0.00598 -0.00516 0.00146 -0.00007 A6 -0.00884 -0.01110 0.01175 -0.00215 0.00101 D1 -0.00016 0.00005 -0.00017 -0.00002 -0.00007 D2 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 D3 -0.00001 0.00000 -0.00001 0.00000 -0.00001 D4 0.00014 -0.00006 0.00014 0.00001 0.00005 A1 A2 A3 A4 A5 A1 0.14978 A2 -0.00603 0.15889 A3 0.01625 0.00713 0.13661 A4 -0.00901 -0.00389 0.01291 0.15291 A5 -0.00810 -0.00344 0.01153 -0.00633 0.15441 A6 0.01711 0.00733 -0.02444 0.01342 0.01191 D1 0.00011 0.00001 -0.00012 0.00007 0.00006 D2 0.00001 0.00000 -0.00001 0.00000 0.00000 D3 0.00001 0.00000 -0.00001 0.00000 0.00000 D4 -0.00010 -0.00001 0.00011 -0.00006 -0.00006 A6 D1 D2 D3 D4 A6 0.13467 D1 -0.00013 0.00230 D2 -0.00001 0.00000 0.00230 D3 -0.00001 0.00000 0.00000 0.00230 D4 0.00012 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.07256 0.11860 Eigenvalues --- 0.13194 0.15528 0.15993 0.16001 0.16967 Eigenvalues --- 0.24671 0.55963 RFO step: Lambda=-4.62493170D-03 EMin= 2.29999999D-03 Quartic linear search produced a step of 0.13197. Iteration 1 RMS(Cart)= 0.04845849 RMS(Int)= 0.00148226 Iteration 2 RMS(Cart)= 0.00192881 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48441 0.01630 0.00566 0.02412 0.02977 2.51418 R2 1.97490 0.01882 -0.00639 0.11653 0.11014 2.08504 R3 2.08533 -0.00790 0.00881 -0.11142 -0.10261 1.98272 R4 2.01564 0.00875 -0.00132 0.04488 0.04356 2.05920 R5 2.03302 0.00457 0.00225 0.01662 0.01887 2.05189 A1 2.21395 -0.00346 -0.02452 -0.03683 -0.06136 2.15259 A2 2.15526 -0.00118 -0.00667 -0.01322 -0.01990 2.13536 A3 1.91397 0.00465 0.03119 0.05006 0.08125 1.99522 A4 2.18838 -0.00259 -0.01705 -0.02778 -0.04484 2.14354 A5 2.17336 -0.00150 -0.01587 -0.01993 -0.03582 2.13755 A6 1.92144 0.00409 0.03293 0.04772 0.08064 2.00208 D1 -0.00115 0.00004 -0.00061 0.00867 0.00806 0.00690 D2 -3.14153 0.00000 -0.00009 -0.00008 -0.00017 3.14148 D3 -3.14150 0.00000 -0.00007 -0.00027 -0.00035 3.14134 D4 0.00131 -0.00005 0.00045 -0.00902 -0.00857 -0.00727 Item Value Threshold Converged? Maximum Force 0.018823 0.000450 NO RMS Force 0.007484 0.000300 NO Maximum Displacement 0.094190 0.001800 NO RMS Displacement 0.048509 0.001200 NO Predicted change in Energy=-2.565779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.495427 -0.203329 0.000343 2 6 0 -4.627057 -1.527247 0.001747 3 1 0 -5.352705 0.491206 -0.009100 4 1 0 -3.557960 0.267622 0.014557 5 1 0 -5.596655 -2.024311 -0.012695 6 1 0 -3.773220 -2.197970 0.011008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330447 0.000000 3 H 1.103356 2.144956 0.000000 4 H 1.049210 2.089184 1.808773 0.000000 5 H 2.128109 1.089679 2.527321 3.067569 0.000000 6 H 2.121389 1.085814 3.118789 2.474974 1.831838 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665535 0.008511 0.000930 2 6 0 -0.664851 -0.004108 -0.000924 3 1 0 1.280576 -0.907520 -0.001404 4 1 0 1.218481 0.900188 -0.001573 5 1 0 -1.246680 -0.925450 0.001416 6 1 0 -1.256483 0.906362 0.001525 --------------------------------------------------------------------- Rotational constants (GHZ): 151.3706861 29.8576755 24.9386382 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4932248091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000020 -0.000008 -0.005667 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.260088847804E-01 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 1.0037 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 -0.019929140 -0.005587016 0.000347840 2 6 -0.003578824 0.001718860 -0.000667057 3 1 0.008232059 -0.006733982 -0.000059813 4 1 0.013678755 0.010217122 0.000032471 5 1 0.004774618 0.000472717 0.000221718 6 1 -0.003177467 -0.000087701 0.000124841 ------------------------------------------------------------------- Cartesian Forces: Max 0.019929140 RMS 0.007002059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016808464 RMS 0.005534344 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -6.50D-04 DEPred=-2.57D-03 R= 2.53D-01 Trust test= 2.53D-01 RLast= 2.16D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51253 R2 0.05242 0.21579 R3 0.00996 -0.02154 0.21541 R4 0.04256 0.04727 0.01196 0.16649 R5 0.03892 0.03710 0.03078 0.03111 0.15839 A1 0.01990 0.00949 -0.01005 0.00104 -0.00312 A2 -0.00166 -0.00789 0.01786 -0.00208 0.00074 A3 -0.01823 -0.00159 -0.00781 0.00104 0.00239 A4 0.00890 0.00149 0.00473 -0.00018 -0.00093 A5 0.00542 0.00099 0.00556 -0.00030 -0.00077 A6 -0.01431 -0.00247 -0.01028 0.00048 0.00170 D1 0.00056 0.00094 -0.00085 0.00043 0.00024 D2 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 D3 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 D4 -0.00060 -0.00097 0.00085 -0.00045 -0.00026 A1 A2 A3 A4 A5 A1 0.14267 A2 -0.00506 0.16211 A3 0.02238 0.00295 0.13467 A4 -0.01241 -0.00162 0.01403 0.15226 A5 -0.01039 -0.00112 0.01151 -0.00634 0.15488 A6 0.02280 0.00274 -0.02553 0.01408 0.01146 D1 -0.00008 -0.00020 0.00028 -0.00015 -0.00014 D2 0.00001 0.00000 -0.00001 0.00000 0.00000 D3 0.00001 0.00001 -0.00001 0.00001 0.00001 D4 0.00009 0.00020 -0.00030 0.00016 0.00015 A6 D1 D2 D3 D4 A6 0.13446 D1 0.00029 0.00231 D2 -0.00001 0.00000 0.00230 D3 -0.00002 0.00000 0.00000 0.00230 D4 -0.00031 -0.00001 0.00000 0.00000 0.00231 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.07159 0.12632 Eigenvalues --- 0.13291 0.15647 0.16001 0.16006 0.23778 Eigenvalues --- 0.24687 0.53765 RFO step: Lambda=-4.04431475D-04 EMin= 2.30000590D-03 Quartic linear search produced a step of -0.42502. Iteration 1 RMS(Cart)= 0.02458306 RMS(Int)= 0.00048599 Iteration 2 RMS(Cart)= 0.00038827 RMS(Int)= 0.00026541 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00026541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51418 -0.00190 -0.01265 0.01263 -0.00002 2.51416 R2 2.08504 -0.01063 -0.04681 0.01240 -0.03441 2.05063 R3 1.98272 0.01681 0.04361 0.03103 0.07464 2.05736 R4 2.05920 -0.00447 -0.01851 -0.00007 -0.01858 2.04061 R5 2.05189 -0.00244 -0.00802 -0.00954 -0.01756 2.03433 A1 2.15259 -0.00205 0.02608 -0.02514 0.00051 2.15310 A2 2.13536 0.00399 0.00846 0.00690 0.01493 2.15029 A3 1.99522 -0.00194 -0.03453 0.01854 -0.01642 1.97880 A4 2.14354 0.00103 0.01906 -0.01034 0.00831 2.15185 A5 2.13755 0.00157 0.01522 -0.00440 0.01042 2.14796 A6 2.00208 -0.00260 -0.03427 0.01503 -0.01966 1.98243 D1 0.00690 -0.00027 -0.00342 -0.05323 -0.05664 -0.04973 D2 3.14148 0.00000 0.00007 0.00012 0.00020 -3.14151 D3 3.14134 0.00001 0.00015 0.00153 0.00168 -3.14017 D4 -0.00727 0.00028 0.00364 0.05488 0.05851 0.05124 Item Value Threshold Converged? Maximum Force 0.016808 0.000450 NO RMS Force 0.005534 0.000300 NO Maximum Displacement 0.059094 0.001800 NO RMS Displacement 0.024705 0.001200 NO Predicted change in Energy=-9.698076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.503244 -0.205780 0.012565 2 6 0 -4.632892 -1.529688 -0.010192 3 1 0 -5.346367 0.476925 -0.011847 4 1 0 -3.538573 0.298894 0.010973 5 1 0 -5.588941 -2.031722 -0.009934 6 1 0 -3.793007 -2.202657 0.014297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330435 0.000000 3 H 1.085145 2.129682 0.000000 4 H 1.088710 2.131125 1.816683 0.000000 5 H 2.124455 1.079847 2.520349 3.104226 0.000000 6 H 2.119423 1.076519 3.097381 2.514459 1.804212 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664382 -0.001112 -0.006661 2 6 0 -0.665987 0.000598 0.006486 3 1 0 1.260192 -0.907898 0.010318 4 1 0 1.261932 0.908783 0.011051 5 1 0 -1.260067 -0.900997 -0.009759 6 1 0 -1.252428 0.903199 -0.010557 --------------------------------------------------------------------- Rotational constants (GHZ): 152.9268232 29.7154643 24.8840547 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4810885026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000059 -0.000013 0.004945 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.252749192120E-01 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.0036 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 0.001029970 -0.001269503 -0.004420704 2 6 -0.000444863 0.006593348 0.004266437 3 1 0.001871389 -0.001069956 0.001170297 4 1 -0.003518685 -0.001421447 0.001157716 5 1 -0.000525919 -0.000676783 -0.001086634 6 1 0.001588108 -0.002155658 -0.001087113 ------------------------------------------------------------------- Cartesian Forces: Max 0.006593348 RMS 0.002539820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003838407 RMS 0.001822063 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -7.34D-04 DEPred=-9.70D-04 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.4000D+00 3.6865D-01 Trust test= 7.57D-01 RLast= 1.23D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53939 R2 0.05891 0.20514 R3 0.04582 0.00364 0.24321 R4 0.03617 0.04485 0.00399 0.16674 R5 0.02376 0.03777 0.00351 0.03320 0.16267 A1 0.01311 0.00100 -0.00944 0.00267 0.00388 A2 -0.00187 -0.00292 0.01171 -0.00339 -0.00369 A3 -0.01088 0.00143 -0.00115 0.00073 0.00005 A4 0.00674 -0.00056 0.00466 -0.00020 0.00010 A5 -0.00074 0.00053 -0.00320 -0.00027 -0.00011 A6 -0.00565 -0.00043 -0.00040 0.00049 0.00023 D1 -0.01147 0.00117 -0.02145 0.00209 0.00372 D2 -0.00006 0.00000 -0.00010 0.00000 0.00000 D3 0.00024 -0.00003 0.00048 -0.00005 -0.00009 D4 0.01165 -0.00121 0.02182 -0.00215 -0.00381 A1 A2 A3 A4 A5 A1 0.14035 A2 -0.00136 0.15886 A3 0.02053 0.00279 0.13685 A4 -0.01248 -0.00089 0.01325 0.15247 A5 -0.00753 -0.00252 0.01006 -0.00563 0.15532 A6 0.01954 0.00369 -0.02314 0.01304 0.01032 D1 0.00534 -0.00312 -0.00210 0.00088 0.00084 D2 0.00003 -0.00001 -0.00002 0.00001 0.00001 D3 -0.00011 0.00007 0.00004 -0.00002 -0.00001 D4 -0.00542 0.00318 0.00213 -0.00088 -0.00085 A6 D1 D2 D3 D4 A6 0.13673 D1 -0.00160 0.00529 D2 -0.00001 0.00001 0.00230 D3 0.00003 -0.00007 0.00000 0.00230 D4 0.00162 -0.00304 -0.00001 0.00007 0.00540 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00327 0.08317 0.13097 Eigenvalues --- 0.14197 0.15492 0.15952 0.16006 0.23702 Eigenvalues --- 0.25010 0.56519 RFO step: Lambda=-1.07244835D-03 EMin= 2.30001107D-03 Quartic linear search produced a step of -0.19371. Iteration 1 RMS(Cart)= 0.03609618 RMS(Int)= 0.04961004 Iteration 2 RMS(Cart)= 0.02150100 RMS(Int)= 0.00897452 Iteration 3 RMS(Cart)= 0.00099187 RMS(Int)= 0.00891876 Iteration 4 RMS(Cart)= 0.00000331 RMS(Int)= 0.00891876 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00891876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51416 -0.00384 0.00000 0.00659 0.00659 2.52075 R2 2.05063 -0.00215 0.00667 -0.02349 -0.01683 2.03380 R3 2.05736 -0.00378 -0.01446 0.05537 0.04091 2.09827 R4 2.04061 0.00078 0.00360 -0.00535 -0.00175 2.03886 R5 2.03433 0.00256 0.00340 0.00025 0.00366 2.03798 A1 2.15310 0.00028 -0.00010 -0.02063 -0.03491 2.11820 A2 2.15029 0.00031 -0.00289 0.01833 0.00128 2.15157 A3 1.97880 -0.00051 0.00318 0.01498 0.00350 1.98230 A4 2.15185 0.00004 -0.00161 -0.00332 -0.01842 2.13343 A5 2.14796 0.00076 -0.00202 0.00550 -0.01000 2.13796 A6 1.98243 -0.00073 0.00381 0.00990 -0.00023 1.98220 D1 -0.04973 0.00191 0.01097 0.31878 0.32668 0.27695 D2 -3.14151 0.00001 -0.00004 0.00128 0.00113 -3.14038 D3 -3.14017 -0.00004 -0.00032 -0.00689 -0.00710 3.13591 D4 0.05124 -0.00195 -0.01133 -0.32439 -0.33266 -0.28141 Item Value Threshold Converged? Maximum Force 0.003838 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.135514 0.001800 NO RMS Displacement 0.054749 0.001200 NO Predicted change in Energy=-6.322554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.500895 -0.207172 -0.059146 2 6 0 -4.635802 -1.529052 0.058258 3 1 0 -5.350124 0.450637 0.007112 4 1 0 -3.525709 0.316079 0.030948 5 1 0 -5.592875 -2.019727 -0.027273 6 1 0 -3.797618 -2.204795 -0.004039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333923 0.000000 3 H 1.076240 2.105241 0.000000 4 H 1.110358 2.153499 1.829526 0.000000 5 H 2.116316 1.078919 2.482500 3.119704 0.000000 6 H 2.118522 1.078454 3.075991 2.535737 1.804921 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664992 -0.004896 0.037342 2 6 0 -0.666870 0.004200 -0.036223 3 1 0 1.225145 -0.918704 -0.060004 4 1 0 1.286815 0.909782 -0.060613 5 1 0 -1.254526 -0.895899 0.056243 6 1 0 -1.246163 0.909002 0.057663 --------------------------------------------------------------------- Rotational constants (GHZ): 150.0444226 29.6890676 24.8857817 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4586813484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000053 -0.000057 0.003708 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.287440351606E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0041 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 0.009888399 -0.002319802 0.025469014 2 6 0.003575997 0.009051336 -0.024112268 3 1 -0.000829283 0.004225804 -0.006371487 4 1 -0.012250185 -0.007029389 -0.007242884 5 1 -0.001320327 -0.001821068 0.006099644 6 1 0.000935399 -0.002106882 0.006157981 ------------------------------------------------------------------- Cartesian Forces: Max 0.025469014 RMS 0.010067903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014659125 RMS 0.006094010 Search for a local minimum. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 9 8 DE= 3.47D-03 DEPred=-6.32D-04 R=-5.49D+00 Trust test=-5.49D+00 RLast= 4.70D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47713 R2 0.01734 0.18570 R3 0.00542 -0.03480 0.23189 R4 0.02599 0.04018 -0.00431 0.16362 R5 0.03148 0.04250 0.01114 0.03109 0.15641 A1 0.01712 0.00676 -0.01274 0.00635 0.00692 A2 -0.01937 -0.01712 0.00367 -0.00710 -0.00167 A3 -0.02676 -0.01231 -0.00790 -0.00142 0.00423 A4 -0.00035 -0.00484 -0.00163 0.00005 0.00310 A5 -0.00935 -0.00524 -0.00908 -0.00166 0.00105 A6 -0.01788 -0.01149 -0.00542 -0.00044 0.00486 D1 0.00011 -0.00080 0.00036 0.00049 0.00105 D2 0.00000 -0.00007 0.00009 -0.00002 0.00000 D3 0.00001 -0.00004 0.00009 -0.00003 -0.00002 D4 -0.00011 0.00070 -0.00019 -0.00053 -0.00108 A1 A2 A3 A4 A5 A1 0.13954 A2 -0.00034 0.15513 A3 0.01969 0.00005 0.13349 A4 -0.01263 -0.00240 0.01110 0.15140 A5 -0.00638 -0.00448 0.00852 -0.00612 0.15458 A6 0.01795 0.00198 -0.02606 0.01099 0.00932 D1 -0.00039 0.00083 0.00360 0.00010 0.00025 D2 -0.00004 0.00001 0.00002 -0.00002 -0.00001 D3 -0.00004 -0.00001 -0.00007 -0.00002 -0.00001 D4 0.00031 -0.00082 -0.00365 -0.00014 -0.00028 A6 D1 D2 D3 D4 A6 0.13387 D1 0.00349 0.02048 D2 0.00002 0.00020 0.00230 D3 -0.00008 -0.00028 0.00000 0.00230 D4 -0.00355 -0.01827 -0.00020 0.00028 0.02066 ITU= -1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87605. Iteration 1 RMS(Cart)= 0.03532714 RMS(Int)= 0.03268357 Iteration 2 RMS(Cart)= 0.01399892 RMS(Int)= 0.00104269 Iteration 3 RMS(Cart)= 0.00045087 RMS(Int)= 0.00096568 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00096568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52075 -0.00644 -0.00577 0.00000 -0.00577 2.51498 R2 2.03380 0.00284 0.01474 0.00000 0.01474 2.04854 R3 2.09827 -0.01466 -0.03584 0.00000 -0.03584 2.06243 R4 2.03886 0.00152 0.00153 0.00000 0.00153 2.04040 R5 2.03798 0.00169 -0.00320 0.00000 -0.00320 2.03478 A1 2.11820 0.00553 0.03058 0.00000 0.03214 2.15034 A2 2.15157 -0.00085 -0.00113 0.00000 0.00044 2.15201 A3 1.98230 -0.00212 -0.00307 0.00000 -0.00150 1.98080 A4 2.13343 0.00220 0.01614 0.00000 0.01763 2.15105 A5 2.13796 0.00211 0.00876 0.00000 0.01025 2.14821 A6 1.98220 -0.00188 0.00020 0.00000 0.00169 1.98389 D1 0.27695 -0.01091 -0.28619 0.00000 -0.28620 -0.00925 D2 -3.14038 -0.00013 -0.00099 0.00000 -0.00099 -3.14137 D3 3.13591 0.00015 0.00622 0.00000 0.00622 -3.14105 D4 -0.28141 0.01094 0.29142 0.00000 0.29144 0.01002 Item Value Threshold Converged? Maximum Force 0.014659 0.000450 NO RMS Force 0.006094 0.000300 NO Maximum Displacement 0.119037 0.001800 NO RMS Displacement 0.048062 0.001200 NO Predicted change in Energy=-1.165674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.502916 -0.205559 0.003846 2 6 0 -4.633295 -1.530013 -0.001810 3 1 0 -5.347277 0.474159 -0.009656 4 1 0 -3.536450 0.301380 0.013572 5 1 0 -5.589910 -2.030619 -0.011924 6 1 0 -3.793174 -2.203378 0.011833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330868 0.000000 3 H 1.084041 2.127567 0.000000 4 H 1.091393 2.134785 1.819199 0.000000 5 H 2.124299 1.079732 2.516503 3.107341 0.000000 6 H 2.120159 1.076759 3.095949 2.517880 1.805179 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664607 -0.001570 -0.001277 2 6 0 -0.666255 0.001031 0.001235 3 1 0 1.256508 -0.909748 0.001880 4 1 0 1.265614 0.909428 0.002229 5 1 0 -1.259977 -0.900804 -0.001747 6 1 0 -1.252257 0.904358 -0.002112 --------------------------------------------------------------------- Rotational constants (GHZ): 152.6920502 29.7052678 24.8675792 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4765334096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 0.000453 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000055 0.000062 -0.003255 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.252056716897E-01 A.U. after 8 cycles NFock= 7 Conv=0.40D-08 -V/T= 1.0036 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 0.002116780 -0.001716297 -0.000824946 2 6 0.000084678 0.007233456 0.000816287 3 1 0.001659472 -0.000509115 0.000235179 4 1 -0.004758450 -0.002191920 0.000177414 5 1 -0.000506223 -0.000753249 -0.000206071 6 1 0.001403743 -0.002062873 -0.000197863 ------------------------------------------------------------------- Cartesian Forces: Max 0.007233456 RMS 0.002342621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005230311 RMS 0.001979287 Search for a local minimum. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 9 8 10 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54563 R2 0.04939 0.19615 R3 0.06413 -0.00158 0.27277 R4 0.02880 0.03995 0.00040 0.16200 R5 0.01638 0.03529 -0.00083 0.02846 0.15653 A1 0.00415 -0.00542 -0.01835 0.00583 0.01297 A2 -0.01061 -0.01571 0.01169 -0.00750 -0.00325 A3 -0.01030 0.00050 -0.00055 0.00163 0.00197 A4 -0.00122 -0.00963 0.00063 -0.00021 0.00531 A5 -0.01255 -0.01140 -0.00870 -0.00295 0.00243 A6 -0.00217 0.00142 0.00121 0.00313 0.00337 D1 0.00056 -0.00199 -0.00062 0.00100 0.00261 D2 0.00003 0.00001 0.00000 0.00001 0.00001 D3 0.00006 0.00006 0.00010 -0.00002 -0.00006 D4 -0.00047 0.00205 0.00073 -0.00101 -0.00265 A1 A2 A3 A4 A5 A1 0.13514 A2 -0.00342 0.15432 A3 0.01916 0.00301 0.13584 A4 -0.01691 -0.00420 0.01251 0.14817 A5 -0.00933 -0.00718 0.00997 -0.00906 0.15129 A6 0.01756 0.00559 -0.02437 0.01271 0.01154 D1 -0.00053 0.00001 -0.00066 -0.00045 -0.00017 D2 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 D3 -0.00004 0.00000 0.00000 -0.00001 -0.00001 D4 0.00046 -0.00003 0.00064 0.00042 0.00014 A6 D1 D2 D3 D4 A6 0.13459 D1 -0.00050 0.02001 D2 -0.00003 0.00011 0.00230 D3 -0.00001 -0.00032 0.00000 0.00231 D4 0.00046 -0.01792 -0.00011 0.00033 0.02044 ITU= 0 -1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03788 0.07604 0.13082 Eigenvalues --- 0.13771 0.14732 0.15945 0.16004 0.23051 Eigenvalues --- 0.27107 0.57064 RFO step: Lambda=-2.00622189D-04 EMin= 2.30003208D-03 Quartic linear search produced a step of -0.00120. Iteration 1 RMS(Cart)= 0.00710550 RMS(Int)= 0.00003056 Iteration 2 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51498 -0.00449 0.00000 -0.00614 -0.00614 2.50883 R2 2.04854 -0.00161 0.00000 -0.01002 -0.01001 2.03853 R3 2.06243 -0.00523 -0.00001 -0.01728 -0.01729 2.04515 R4 2.04040 0.00080 0.00000 0.00578 0.00578 2.04618 R5 2.03478 0.00238 0.00000 0.01643 0.01643 2.05121 A1 2.15034 0.00070 0.00000 0.00480 0.00479 2.15513 A2 2.15201 -0.00007 0.00000 0.00199 0.00198 2.15399 A3 1.98080 -0.00063 0.00000 -0.00672 -0.00673 1.97406 A4 2.15105 0.00009 0.00000 0.00269 0.00269 2.15374 A5 2.14821 0.00070 0.00000 0.00492 0.00492 2.15313 A6 1.98389 -0.00079 0.00000 -0.00756 -0.00757 1.97632 D1 -0.00925 0.00036 -0.00005 0.00565 0.00560 -0.00365 D2 -3.14137 0.00000 0.00000 -0.00125 -0.00125 3.14056 D3 -3.14105 -0.00001 0.00000 -0.00238 -0.00238 3.13976 D4 0.01002 -0.00038 0.00005 -0.00928 -0.00923 0.00079 Item Value Threshold Converged? Maximum Force 0.005230 0.000450 NO RMS Force 0.001979 0.000300 NO Maximum Displacement 0.018158 0.001800 NO RMS Displacement 0.007104 0.001200 NO Predicted change in Energy=-1.004213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.503276 -0.204617 0.002103 2 6 0 -4.633054 -1.525873 -0.000419 3 1 0 -5.340454 0.475584 -0.009890 4 1 0 -3.546059 0.300190 0.014767 5 1 0 -5.590899 -2.030698 -0.011434 6 1 0 -3.789282 -2.208615 0.010735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327617 0.000000 3 H 1.078743 2.122813 0.000000 4 H 1.082245 2.125157 1.803115 0.000000 5 H 2.125482 1.082791 2.518764 3.100821 0.000000 6 H 2.127409 1.085455 3.100240 2.520571 1.810516 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663931 -0.000487 -0.000242 2 6 0 -0.663686 -0.000287 0.000334 3 1 0 1.258879 -0.900332 0.000965 4 1 0 1.260050 0.902783 -0.000328 5 1 0 -1.259881 -0.904159 -0.001237 6 1 0 -1.260518 0.906356 0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6035569 29.7740917 24.9398352 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4930027270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 -0.000988 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251247224608E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0036 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 0.001251178 -0.001219627 -0.000145165 2 6 0.000952091 -0.000866245 0.000226992 3 1 -0.001048445 0.001005606 0.000056976 4 1 -0.000228700 -0.000047377 -0.000001429 5 1 0.000749975 0.000070771 -0.000088401 6 1 -0.001676099 0.001056873 -0.000048974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676099 RMS 0.000797727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001968173 RMS 0.000674020 Search for a local minimum. Step number 11 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 9 8 10 11 DE= -8.09D-05 DEPred=-1.00D-04 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 1.2000D+00 9.6050D-02 Trust test= 8.06D-01 RLast= 3.20D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52124 R2 0.06404 0.24349 R3 0.04182 0.00284 0.25737 R4 0.02159 0.02513 -0.00602 0.16837 R5 -0.00361 -0.01591 -0.01382 0.04744 0.21693 A1 0.01348 0.00240 -0.01261 0.00628 0.00914 A2 -0.00115 -0.01309 0.01672 -0.00567 -0.00165 A3 -0.00869 -0.00120 0.00360 0.00140 0.00230 A4 0.00937 0.00003 0.00677 -0.00082 -0.00121 A5 0.00066 -0.00680 -0.00117 -0.00098 0.00311 A6 -0.00656 -0.00455 0.00174 0.00370 0.00741 D1 0.00557 -0.00300 0.00351 0.00287 0.00626 D2 0.00018 0.00011 0.00019 -0.00005 -0.00015 D3 0.00085 0.00122 0.00062 -0.00043 -0.00140 D4 -0.00453 0.00433 -0.00271 -0.00335 -0.00781 A1 A2 A3 A4 A5 A1 0.13339 A2 -0.00348 0.15291 A3 0.01641 0.00317 0.13597 A4 -0.01737 -0.00494 0.01117 0.14826 A5 -0.01004 -0.00911 0.00904 -0.01024 0.14860 A6 0.01439 0.00700 -0.02445 0.01138 0.01202 D1 -0.00231 -0.00150 0.00147 -0.00232 -0.00250 D2 -0.00007 -0.00004 -0.00002 -0.00004 -0.00006 D3 0.00003 -0.00014 -0.00002 0.00007 -0.00016 D4 0.00227 0.00132 -0.00150 0.00236 0.00227 A6 D1 D2 D3 D4 A6 0.13368 D1 0.00260 0.01826 D2 -0.00002 0.00014 0.00230 D3 -0.00004 -0.00045 0.00000 0.00233 D4 -0.00266 -0.01627 -0.00014 0.00048 0.01892 ITU= 1 0 -1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.03293 0.08116 0.13139 Eigenvalues --- 0.14173 0.15942 0.15981 0.22849 0.24157 Eigenvalues --- 0.27078 0.54405 RFO step: Lambda=-2.67424928D-05 EMin= 2.29996031D-03 Quartic linear search produced a step of -0.16230. Iteration 1 RMS(Cart)= 0.00554409 RMS(Int)= 0.00002850 Iteration 2 RMS(Cart)= 0.00002646 RMS(Int)= 0.00001018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50883 -0.00026 0.00100 -0.00246 -0.00146 2.50737 R2 2.03853 0.00145 0.00163 0.00447 0.00610 2.04463 R3 2.04515 -0.00022 0.00281 -0.00416 -0.00135 2.04379 R4 2.04618 -0.00070 -0.00094 -0.00172 -0.00265 2.04352 R5 2.05121 -0.00197 -0.00267 -0.00567 -0.00833 2.04288 A1 2.15513 0.00012 -0.00078 0.00306 0.00229 2.15742 A2 2.15399 0.00001 -0.00032 0.00088 0.00056 2.15455 A3 1.97406 -0.00013 0.00109 -0.00394 -0.00285 1.97121 A4 2.15374 0.00023 -0.00044 0.00264 0.00219 2.15593 A5 2.15313 0.00012 -0.00080 0.00259 0.00177 2.15489 A6 1.97632 -0.00035 0.00123 -0.00520 -0.00400 1.97232 D1 -0.00365 0.00011 -0.00091 0.01675 0.01584 0.01219 D2 3.14056 0.00001 0.00020 0.00193 0.00213 -3.14049 D3 3.13976 0.00005 0.00039 0.01617 0.01655 -3.12687 D4 0.00079 -0.00005 0.00150 0.00134 0.00284 0.00363 Item Value Threshold Converged? Maximum Force 0.001968 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.010589 0.001800 NO RMS Displacement 0.005550 0.001200 NO Predicted change in Energy=-1.654044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.502730 -0.205659 0.002924 2 6 0 -4.632283 -1.526162 0.003116 3 1 0 -5.340980 0.478379 -0.006408 4 1 0 -3.546439 0.299479 0.009818 5 1 0 -5.587553 -2.032568 -0.017038 6 1 0 -3.793038 -2.207499 0.013449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326842 0.000000 3 H 1.081970 2.126153 0.000000 4 H 1.081529 2.124163 1.803509 0.000000 5 H 2.124814 1.081386 2.523047 3.099244 0.000000 6 H 2.123943 1.081045 3.100074 2.519080 1.803279 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663320 -0.000081 -0.000213 2 6 0 -0.663522 -0.000132 -0.001323 3 1 0 1.262281 -0.901136 -0.002136 4 1 0 1.259377 0.902356 0.004993 5 1 0 -1.260751 -0.901602 0.006744 6 1 0 -1.259697 0.901662 -0.000389 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1863293 29.7832006 24.9617675 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5006458478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000144 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251182502254E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 1.0036 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 0.000002045 0.000854096 -0.000070748 2 6 -0.000249003 -0.000405821 -0.000795425 3 1 0.000036146 -0.000217525 -0.000072719 4 1 0.000124148 0.000101289 0.000315973 5 1 -0.000179462 -0.000064215 0.000502305 6 1 0.000266126 -0.000267824 0.000120614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854096 RMS 0.000351113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750160 RMS 0.000295010 Search for a local minimum. Step number 12 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 8 10 11 12 DE= -6.47D-06 DEPred=-1.65D-05 R= 3.91D-01 Trust test= 3.91D-01 RLast= 2.63D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54523 R2 0.05868 0.24283 R3 0.04557 0.00576 0.25086 R4 0.02545 0.02437 -0.00733 0.16863 R5 0.00505 -0.01664 -0.01789 0.04809 0.21799 A1 0.00330 0.00886 -0.01760 0.00353 0.00094 A2 0.00657 -0.01260 0.01992 -0.00304 0.00251 A3 -0.00658 0.00192 0.00108 0.00176 0.00110 A4 0.00798 0.00328 0.00650 -0.00080 -0.00294 A5 0.00576 -0.00608 0.00235 0.00128 0.00658 A6 -0.01074 0.00116 -0.00574 0.00159 0.00053 D1 -0.00812 -0.00024 -0.00005 -0.00095 -0.00144 D2 0.00935 -0.00281 0.00482 0.00272 0.00602 D3 -0.02285 0.00869 -0.01101 -0.00745 -0.01706 D4 -0.00538 0.00612 -0.00613 -0.00379 -0.00960 A1 A2 A3 A4 A5 A1 0.13539 A2 -0.00228 0.15155 A3 0.01428 0.00211 0.13234 A4 -0.01528 -0.00524 0.00989 0.14924 A5 -0.00767 -0.01051 0.00862 -0.01003 0.14718 A6 0.01095 0.00757 -0.02928 0.01069 0.01379 D1 0.00228 -0.00149 0.00230 0.00028 -0.00144 D2 -0.00159 -0.00020 0.00116 -0.00126 -0.00125 D3 0.00435 -0.00006 -0.00295 0.00323 0.00259 D4 0.00049 0.00123 -0.00409 0.00169 0.00278 A6 D1 D2 D3 D4 A6 0.12518 D1 0.00414 0.02310 D2 0.00193 -0.00283 0.00325 D3 -0.00459 0.00749 -0.00275 0.01016 D4 -0.00680 -0.01614 0.00103 -0.00237 0.01709 ITU= 0 1 0 -1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00219 0.00386 0.03776 0.08015 0.13101 Eigenvalues --- 0.13440 0.15936 0.15972 0.22440 0.24781 Eigenvalues --- 0.27082 0.56687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.11237701D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62140 0.37860 Iteration 1 RMS(Cart)= 0.02051379 RMS(Int)= 0.00078477 Iteration 2 RMS(Cart)= 0.00064562 RMS(Int)= 0.00044579 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00044579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50737 0.00075 0.00055 -0.00459 -0.00403 2.50334 R2 2.04463 -0.00016 -0.00231 0.00743 0.00512 2.04975 R3 2.04379 0.00016 0.00051 -0.00613 -0.00562 2.03817 R4 2.04352 0.00018 0.00101 -0.00357 -0.00257 2.04096 R5 2.04288 0.00038 0.00315 -0.01103 -0.00787 2.03501 A1 2.15742 -0.00022 -0.00087 0.00416 0.00237 2.15978 A2 2.15455 0.00014 -0.00021 0.00377 0.00262 2.15717 A3 1.97121 0.00008 0.00108 -0.00777 -0.00762 1.96359 A4 2.15593 -0.00005 -0.00083 0.00529 0.00412 2.16004 A5 2.15489 0.00007 -0.00067 0.00653 0.00551 2.16041 A6 1.97232 -0.00001 0.00151 -0.01142 -0.01026 1.96206 D1 0.01219 -0.00033 -0.00600 0.00220 -0.00382 0.00837 D2 -3.14049 0.00020 -0.00081 0.05056 0.04972 -3.09077 D3 -3.12687 -0.00053 -0.00627 -0.08398 -0.09021 3.06610 D4 0.00363 0.00000 -0.00108 -0.03562 -0.03667 -0.03304 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.046034 0.001800 NO RMS Displacement 0.020511 0.001200 NO Predicted change in Energy=-2.514285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.501093 -0.206795 -0.021436 2 6 0 -4.630603 -1.525138 -0.014414 3 1 0 -5.339536 0.481133 -0.004082 4 1 0 -3.550305 0.299776 0.030236 5 1 0 -5.582774 -2.034621 0.001707 6 1 0 -3.798712 -2.208385 0.013851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324708 0.000000 3 H 1.084680 2.127867 0.000000 4 H 1.078555 2.121167 1.798726 0.000000 5 H 2.124033 1.080028 2.527492 3.095343 0.000000 6 H 2.121544 1.076879 3.099672 2.520485 1.792545 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662296 0.000858 0.009778 2 6 0 -0.662402 -0.000033 0.004410 3 1 0 1.265587 -0.900078 -0.019959 4 1 0 1.258679 0.898600 -0.031066 5 1 0 -1.261903 -0.897992 -0.022543 6 1 0 -1.261727 0.894519 -0.011561 --------------------------------------------------------------------- Rotational constants (GHZ): 155.3800684 29.8118793 25.0205438 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5174661115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000002 -0.000296 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.253902528999E-01 A.U. after 11 cycles NFock= 10 Conv=0.17D-08 -V/T= 1.0036 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 -0.001865449 0.004098994 0.005684715 2 6 -0.001688063 -0.002209734 0.002203081 3 1 0.000618433 -0.001224681 -0.002179802 4 1 0.001816412 0.000693646 -0.002691045 5 1 -0.001339990 -0.000045146 -0.001840648 6 1 0.002458657 -0.001313079 -0.001176302 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684715 RMS 0.002323529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003656337 RMS 0.001873221 Search for a local minimum. Step number 13 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 9 8 10 11 13 12 DE= 2.72D-04 DEPred=-2.51D-05 R=-1.08D+01 Trust test=-1.08D+01 RLast= 1.11D-01 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51196 R2 0.05201 0.24567 R3 0.04115 0.00155 0.25231 R4 0.01136 0.02167 -0.00987 0.16224 R5 -0.01456 -0.02282 -0.01969 0.03898 0.20637 A1 0.00109 0.01104 -0.02017 0.00202 -0.00296 A2 0.01595 -0.01089 0.02192 0.00059 0.00771 A3 0.01075 0.00204 0.00638 0.00848 0.01232 A4 0.00927 0.00555 0.00555 -0.00040 -0.00358 A5 0.00947 -0.00354 0.00223 0.00285 0.00783 A6 -0.00050 -0.00024 -0.00174 0.00514 0.00727 D1 -0.01020 0.00113 -0.00249 -0.00242 -0.00474 D2 -0.00805 0.00327 -0.00401 -0.00309 -0.00719 D3 0.00415 0.00084 0.00098 0.00139 0.00218 D4 0.00629 0.00298 -0.00055 0.00073 -0.00027 A1 A2 A3 A4 A5 A1 0.13345 A2 -0.00029 0.14966 A3 0.01443 -0.00093 0.12819 A4 -0.01481 -0.00520 0.00864 0.14970 A5 -0.00560 -0.01164 0.00629 -0.00949 0.14687 A6 0.00893 0.00649 -0.03007 0.00923 0.01238 D1 0.00113 -0.00096 0.00152 0.00028 -0.00061 D2 0.00117 -0.00072 -0.00064 0.00089 0.00053 D3 -0.00040 0.00012 -0.00203 0.00008 0.00028 D4 -0.00037 0.00037 -0.00419 0.00068 0.00142 A6 D1 D2 D3 D4 A6 0.12586 D1 0.00194 0.02284 D2 -0.00163 -0.00095 0.01985 D3 -0.00108 0.00416 -0.02257 0.03236 D4 -0.00465 -0.01733 -0.00407 0.00333 0.01889 ITU= -1 0 1 0 -1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92138. Iteration 1 RMS(Cart)= 0.01883320 RMS(Int)= 0.00055571 Iteration 2 RMS(Cart)= 0.00054916 RMS(Int)= 0.00003236 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50334 0.00360 0.00372 0.00000 0.00372 2.50705 R2 2.04975 -0.00129 -0.00472 0.00000 -0.00472 2.04503 R3 2.03817 0.00180 0.00518 0.00000 0.00518 2.04335 R4 2.04096 0.00118 0.00236 0.00000 0.00236 2.04332 R5 2.03501 0.00270 0.00725 0.00000 0.00725 2.04226 A1 2.15978 -0.00053 -0.00218 0.00000 -0.00211 2.15767 A2 2.15717 0.00026 -0.00242 0.00000 -0.00235 2.15483 A3 1.96359 0.00053 0.00702 0.00000 0.00709 1.97068 A4 2.16004 -0.00041 -0.00379 0.00000 -0.00377 2.15628 A5 2.16041 -0.00030 -0.00508 0.00000 -0.00505 2.15535 A6 1.96206 0.00079 0.00945 0.00000 0.00948 1.97154 D1 0.00837 -0.00052 0.00352 0.00000 0.00352 0.01189 D2 -3.09077 -0.00314 -0.04581 0.00000 -0.04581 -3.13658 D3 3.06610 0.00366 0.08311 0.00000 0.08311 -3.13397 D4 -0.03304 0.00104 0.03379 0.00000 0.03379 0.00075 Item Value Threshold Converged? Maximum Force 0.003656 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.042403 0.001800 NO RMS Displacement 0.018893 0.001200 NO Predicted change in Energy=-1.340696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.502612 -0.205751 0.001003 2 6 0 -4.632148 -1.526086 0.001732 3 1 0 -5.340876 0.478633 -0.006227 4 1 0 -3.546704 0.299550 0.011431 5 1 0 -5.587201 -2.032780 -0.015557 6 1 0 -3.793483 -2.207595 0.013479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326674 0.000000 3 H 1.082183 2.126325 0.000000 4 H 1.081295 2.123966 1.803174 0.000000 5 H 2.124768 1.081279 2.523481 3.099051 0.000000 6 H 2.123770 1.080718 3.100103 2.519262 1.802451 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663237 -0.000017 0.000575 2 6 0 -0.663437 -0.000117 -0.000870 3 1 0 1.262580 -0.901067 -0.003541 4 1 0 1.259383 0.902095 0.002150 5 1 0 -1.260888 -0.901331 0.004427 6 1 0 -1.259877 0.901110 -0.001266 --------------------------------------------------------------------- Rotational constants (GHZ): 154.2870186 29.7851977 24.9657010 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5019004843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000020 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000002 0.000275 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251162465974E-01 A.U. after 7 cycles NFock= 6 Conv=0.20D-08 -V/T= 1.0036 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 -0.000138797 0.001109167 0.000385421 2 6 -0.000366416 -0.000543526 -0.000556825 3 1 0.000085384 -0.000303361 -0.000236827 4 1 0.000247949 0.000140633 0.000075281 5 1 -0.000265276 -0.000057784 0.000316199 6 1 0.000437156 -0.000345128 0.000016752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109167 RMS 0.000398910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960788 RMS 0.000339049 Search for a local minimum. Step number 14 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 9 8 10 11 13 12 14 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54568 R2 0.04167 0.24104 R3 0.05427 0.00137 0.25509 R4 0.02424 0.01780 -0.00509 0.16698 R5 0.01181 -0.02679 -0.01181 0.04874 0.22438 A1 -0.00652 0.00890 -0.02112 -0.00109 -0.00710 A2 0.01954 -0.00745 0.02111 0.00156 0.00759 A3 0.01045 0.00724 0.00363 0.00782 0.00855 A4 0.00607 0.00535 0.00507 -0.00169 -0.00561 A5 0.01074 -0.00250 0.00241 0.00321 0.00795 A6 -0.00163 0.00270 -0.00372 0.00438 0.00440 D1 -0.01105 0.00081 -0.00239 -0.00260 -0.00485 D2 -0.01013 0.00406 -0.00523 -0.00430 -0.00951 D3 -0.00143 0.00060 -0.00017 -0.00027 -0.00058 D4 -0.00051 0.00385 -0.00301 -0.00197 -0.00524 A1 A2 A3 A4 A5 A1 0.13056 A2 0.00270 0.14770 A3 0.01747 -0.00361 0.12529 A4 -0.01499 -0.00440 0.00949 0.14987 A5 -0.00406 -0.01234 0.00549 -0.00916 0.14634 A6 0.00959 0.00523 -0.03185 0.00952 0.01236 D1 0.00081 -0.00075 0.00157 0.00028 -0.00056 D2 0.00101 -0.00044 -0.00153 0.00133 0.00083 D3 -0.00010 -0.00001 0.00007 -0.00004 0.00030 D4 0.00010 0.00031 -0.00303 0.00101 0.00169 A6 D1 D2 D3 D4 A6 0.12413 D1 0.00211 0.02306 D2 -0.00228 -0.00085 0.01981 D3 0.00001 0.00425 -0.02225 0.03278 D4 -0.00438 -0.01736 -0.00389 0.00397 0.01974 ITU= 0 -1 0 1 0 -1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.03810 0.05030 0.07698 0.12264 Eigenvalues --- 0.13168 0.15915 0.15960 0.22191 0.25800 Eigenvalues --- 0.27067 0.56449 RFO step: Lambda=-1.62487374D-05 EMin= 2.46650137D-03 Quartic linear search produced a step of 0.00005. Iteration 1 RMS(Cart)= 0.01322351 RMS(Int)= 0.00010404 Iteration 2 RMS(Cart)= 0.00010422 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50705 0.00096 0.00000 0.00034 0.00034 2.50739 R2 2.04503 -0.00026 0.00000 0.00014 0.00014 2.04517 R3 2.04335 0.00029 0.00000 -0.00059 -0.00059 2.04276 R4 2.04332 0.00026 0.00000 -0.00023 -0.00023 2.04310 R5 2.04226 0.00056 0.00000 -0.00055 -0.00055 2.04171 A1 2.15767 -0.00025 0.00000 -0.00149 -0.00150 2.15617 A2 2.15483 0.00013 0.00000 0.00101 0.00100 2.15582 A3 1.97068 0.00012 0.00000 0.00051 0.00050 1.97119 A4 2.15628 -0.00009 0.00000 -0.00019 -0.00019 2.15609 A5 2.15535 0.00004 0.00000 0.00072 0.00072 2.15607 A6 1.97154 0.00005 0.00000 -0.00056 -0.00056 1.97098 D1 0.01189 -0.00034 0.00000 -0.03232 -0.03232 -0.02043 D2 -3.13658 -0.00006 0.00000 -0.03623 -0.03623 3.11037 D3 -3.13397 -0.00020 0.00000 -0.02331 -0.02331 3.12591 D4 0.00075 0.00008 0.00000 -0.02722 -0.02722 -0.02647 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.027426 0.001800 NO RMS Displacement 0.013224 0.001200 NO Predicted change in Energy=-8.154561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.502040 -0.205577 0.003490 2 6 0 -4.631881 -1.526063 0.003138 3 1 0 -5.340936 0.477756 -0.020741 4 1 0 -3.546962 0.300327 0.023736 5 1 0 -5.587186 -2.032286 -0.002978 6 1 0 -3.794019 -2.208186 -0.000783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326854 0.000000 3 H 1.082255 2.125704 0.000000 4 H 1.080983 2.124423 1.803275 0.000000 5 H 2.124723 1.081160 2.522154 3.099082 0.000000 6 H 2.124089 1.080426 3.099618 2.520769 1.801775 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663380 0.000146 -0.000487 2 6 0 -0.663474 0.000044 -0.001264 3 1 0 1.261398 -0.901785 0.012570 4 1 0 1.260257 0.901366 -0.008553 5 1 0 -1.260678 -0.901187 -0.007330 6 1 0 -1.260413 0.900464 0.013815 --------------------------------------------------------------------- Rotational constants (GHZ): 154.3345428 29.7793077 24.9639096 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5021349940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 0.000079 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251399134135E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 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 -0.000371875 0.000811629 -0.000247624 2 6 -0.000350862 -0.000278088 -0.000746646 3 1 0.000113841 -0.000229346 0.000759031 4 1 0.000365032 0.000149919 -0.000389173 5 1 -0.000336174 -0.000071440 -0.000264252 6 1 0.000580039 -0.000382673 0.000888664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888664 RMS 0.000472916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910672 RMS 0.000426054 Search for a local minimum. Step number 15 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 8 10 11 13 12 14 15 DE= 2.37D-05 DEPred=-8.15D-06 R=-2.90D+00 Trust test=-2.90D+00 RLast= 6.04D-02 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54074 R2 0.04815 0.24509 R3 0.03092 -0.00276 0.23489 R4 0.03242 0.01917 -0.00467 0.17107 R5 0.02189 -0.02679 -0.00893 0.05482 0.23456 A1 -0.00153 0.00933 -0.01949 -0.00079 -0.00699 A2 0.03096 -0.00668 0.03106 0.00247 0.00885 A3 -0.00094 0.00437 -0.00154 0.00598 0.00713 A4 0.01235 0.00651 0.00910 -0.00138 -0.00575 A5 0.02519 -0.00014 0.01363 0.00434 0.00865 A6 -0.02131 -0.00160 -0.01654 0.00242 0.00345 D1 0.00607 0.00023 0.00949 0.00042 0.00048 D2 -0.00886 -0.00017 -0.00616 -0.00014 -0.00043 D3 0.01034 0.00116 0.00784 0.00077 0.00102 D4 -0.00458 0.00076 -0.00781 0.00021 0.00011 A1 A2 A3 A4 A5 A1 0.12767 A2 0.00361 0.14251 A3 0.01877 -0.00240 0.12399 A4 -0.01574 -0.00604 0.01038 0.14902 A5 -0.00373 -0.01798 0.00713 -0.01110 0.14019 A6 0.00980 0.01096 -0.03412 0.01160 0.01866 D1 -0.00104 -0.00420 0.00471 -0.00220 -0.00521 D2 0.00076 0.00207 -0.00090 0.00107 0.00323 D3 -0.00124 -0.00242 0.00103 -0.00131 -0.00321 D4 0.00056 0.00384 -0.00458 0.00195 0.00523 A6 D1 D2 D3 D4 A6 0.11722 D1 0.00817 0.02123 D2 -0.00409 0.00732 0.03096 D3 0.00399 0.00143 -0.01903 0.03029 D4 -0.00827 -0.01018 0.00231 0.00753 0.02232 ITU= -1 0 -1 0 1 0 -1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.01904 0.02157 0.05040 0.07070 0.10817 Eigenvalues --- 0.13154 0.15917 0.15960 0.22213 0.25586 Eigenvalues --- 0.27759 0.56073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.12815006D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20353 0.79647 Iteration 1 RMS(Cart)= 0.01086112 RMS(Int)= 0.00010599 Iteration 2 RMS(Cart)= 0.00009408 RMS(Int)= 0.00002404 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50739 0.00074 -0.00027 0.00254 0.00227 2.50966 R2 2.04517 -0.00025 -0.00011 -0.00125 -0.00136 2.04380 R3 2.04276 0.00039 0.00047 0.00309 0.00357 2.04633 R4 2.04310 0.00033 0.00018 0.00059 0.00077 2.04386 R5 2.04171 0.00069 0.00044 0.00199 0.00243 2.04414 A1 2.15617 -0.00011 0.00120 -0.00248 -0.00128 2.15489 A2 2.15582 0.00002 -0.00079 -0.00208 -0.00287 2.15295 A3 1.97119 0.00009 -0.00040 0.00455 0.00415 1.97534 A4 2.15609 -0.00008 0.00015 -0.00256 -0.00247 2.15362 A5 2.15607 -0.00003 -0.00057 -0.00334 -0.00397 2.15210 A6 1.97098 0.00011 0.00044 0.00605 0.00644 1.97742 D1 -0.02043 0.00038 0.02574 -0.01257 0.01317 -0.00726 D2 3.11037 0.00091 0.02886 0.00518 0.03403 -3.13878 D3 3.12591 0.00007 0.01856 -0.00706 0.01151 3.13742 D4 -0.02647 0.00061 0.02168 0.01069 0.03237 0.00590 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.023669 0.001800 NO RMS Displacement 0.010879 0.001200 NO Predicted change in Energy=-3.157340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.502847 -0.205192 0.002091 2 6 0 -4.632641 -1.526880 -0.002260 3 1 0 -5.342366 0.476565 -0.009332 4 1 0 -3.544557 0.298917 0.014664 5 1 0 -5.589480 -2.031029 -0.011044 6 1 0 -3.791131 -2.206411 0.011742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328053 0.000000 3 H 1.081534 2.125454 0.000000 4 H 1.082869 2.125501 1.806725 0.000000 5 H 2.124765 1.081566 2.519742 3.100166 0.000000 6 H 2.124032 1.081710 3.099215 2.517435 1.807025 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663868 -0.000350 -0.000459 2 6 0 -0.664184 -0.000062 0.001249 3 1 0 1.260078 -0.902707 0.000471 4 1 0 1.259456 0.904017 -0.000138 5 1 0 -1.259662 -0.902931 -0.002842 6 1 0 -1.257977 0.904092 -0.002231 --------------------------------------------------------------------- Rotational constants (GHZ): 153.5931498 29.7714532 24.9377757 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4940507361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000117 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251169890072E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0036 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 0.000439692 -0.000673822 -0.000331109 2 6 0.000179877 0.001148783 0.000783814 3 1 0.000119123 0.000088391 0.000053767 4 1 -0.000641631 -0.000108357 0.000010674 5 1 0.000147832 -0.000217513 -0.000272577 6 1 -0.000244893 -0.000237483 -0.000244568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148783 RMS 0.000440423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699430 RMS 0.000308980 Search for a local minimum. Step number 16 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 8 10 11 13 12 14 15 16 DE= -2.29D-05 DEPred=-3.16D-05 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 3.0000D-01 1.5380D-01 Trust test= 7.26D-01 RLast= 5.13D-02 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58398 R2 0.04914 0.24568 R3 0.05800 -0.00071 0.25730 R4 0.03932 0.02023 -0.00396 0.17191 R5 0.03402 -0.02446 -0.00824 0.05525 0.23287 A1 -0.00520 0.00984 -0.02442 -0.00237 -0.01034 A2 0.02491 -0.00736 0.02480 0.00416 0.01225 A3 0.00312 0.00471 0.00518 0.00565 0.00695 A4 0.00804 0.00619 0.00451 -0.00111 -0.00519 A5 0.01591 -0.00138 0.00412 0.00599 0.01207 A6 -0.00896 0.00107 -0.00363 0.00023 -0.00141 D1 -0.00442 0.00047 -0.00042 -0.00077 -0.00217 D2 -0.00083 0.00018 0.00018 0.00036 0.00044 D3 0.00059 0.00067 0.00060 0.00028 0.00023 D4 0.00417 0.00037 0.00120 0.00141 0.00284 A1 A2 A3 A4 A5 A1 0.12360 A2 0.01008 0.13831 A3 0.01975 -0.00781 0.12556 A4 -0.01480 -0.00485 0.00856 0.14990 A5 0.00185 -0.01923 0.00139 -0.00918 0.14179 A6 0.00493 0.00875 -0.02781 0.00867 0.01365 D1 -0.00107 0.00127 0.00207 0.00003 0.00088 D2 0.00004 -0.00061 0.00077 -0.00027 -0.00003 D3 -0.00009 0.00035 -0.00092 0.00021 0.00027 D4 0.00102 -0.00153 -0.00222 -0.00009 -0.00064 A6 D1 D2 D3 D4 A6 0.12531 D1 0.00034 0.02426 D2 0.00001 0.00479 0.03272 D3 -0.00043 0.00451 -0.02108 0.03267 D4 -0.00077 -0.01267 0.00455 0.00478 0.02429 ITU= 1 -1 0 -1 0 1 0 -1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.02091 0.03654 0.05374 0.08156 0.09886 Eigenvalues --- 0.13152 0.15906 0.15960 0.22420 0.26400 Eigenvalues --- 0.27661 0.60969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-3.56774807D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.41958 0.11848 0.46194 Iteration 1 RMS(Cart)= 0.00247537 RMS(Int)= 0.00000979 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50966 -0.00070 -0.00147 0.00031 -0.00116 2.50850 R2 2.04380 -0.00004 0.00073 -0.00059 0.00014 2.04394 R3 2.04633 -0.00062 -0.00180 -0.00058 -0.00237 2.04395 R4 2.04386 -0.00003 -0.00034 0.00045 0.00011 2.04397 R5 2.04414 -0.00004 -0.00115 0.00099 -0.00017 2.04397 A1 2.15489 0.00006 0.00144 -0.00078 0.00066 2.15555 A2 2.15295 0.00018 0.00120 0.00121 0.00242 2.15537 A3 1.97534 -0.00024 -0.00264 -0.00043 -0.00307 1.97227 A4 2.15362 0.00012 0.00152 0.00020 0.00173 2.15535 A5 2.15210 0.00029 0.00197 0.00114 0.00312 2.15523 A6 1.97742 -0.00041 -0.00348 -0.00134 -0.00481 1.97261 D1 -0.00726 0.00026 0.00729 0.00003 0.00731 0.00006 D2 -3.13878 -0.00018 -0.00302 0.00021 -0.00281 -3.14159 D3 3.13742 0.00020 0.00409 0.00005 0.00414 3.14156 D4 0.00590 -0.00024 -0.00621 0.00023 -0.00598 -0.00008 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.004620 0.001800 NO RMS Displacement 0.002477 0.001200 NO Predicted change in Energy=-5.631049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.502243 -0.205185 0.001757 2 6 0 -4.632167 -1.526251 0.000185 3 1 0 -5.341300 0.477266 -0.009179 4 1 0 -3.546221 0.300540 0.014186 5 1 0 -5.588211 -2.031957 -0.012215 6 1 0 -3.792881 -2.208443 0.011127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327440 0.000000 3 H 1.081608 2.125332 0.000000 4 H 1.081614 2.125238 1.803909 0.000000 5 H 2.125234 1.081625 2.521344 3.100155 0.000000 6 H 2.125165 1.081623 3.100169 2.521080 1.804134 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663702 -0.000012 0.000011 2 6 0 -0.663739 -0.000011 -0.000007 3 1 0 1.260738 -0.901912 -0.000014 4 1 0 1.260585 0.901997 -0.000027 5 1 0 -1.260606 -0.902042 0.000002 6 1 0 -1.260495 0.902092 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0808521 29.7652275 24.9461486 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4972208506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000067 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251113765088E-01 A.U. after 8 cycles NFock= 7 Conv=0.73D-08 -V/T= 1.0036 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 -0.000006859 -0.000115835 0.000007033 2 6 0.000010938 0.000142339 -0.000004658 3 1 -0.000036447 0.000001121 -0.000002265 4 1 0.000034831 0.000004071 -0.000002051 5 1 -0.000017418 -0.000010123 0.000000399 6 1 0.000014955 -0.000021572 0.000001542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142339 RMS 0.000045693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110938 RMS 0.000033104 Search for a local minimum. Step number 17 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 8 10 11 13 12 14 15 16 17 DE= -5.61D-06 DEPred=-5.63D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 3.0000D-01 3.9454D-02 Trust test= 9.97D-01 RLast= 1.32D-02 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60059 R2 0.05217 0.24674 R3 0.04957 0.00265 0.26140 R4 0.04385 0.02048 -0.00274 0.17211 R5 0.03949 -0.02551 -0.00721 0.05592 0.23592 A1 -0.00384 0.00906 -0.02414 -0.00096 -0.00761 A2 0.02915 -0.00769 0.02187 0.00193 0.00842 A3 -0.00329 0.00556 0.00726 0.00486 0.00549 A4 0.01072 0.00582 0.00408 -0.00149 -0.00585 A5 0.02178 -0.00197 0.00262 0.00382 0.00843 A6 -0.01746 0.00085 -0.00155 0.00227 0.00261 D1 -0.00211 -0.00080 -0.00099 -0.00025 -0.00050 D2 0.00011 -0.00015 -0.00034 -0.00015 -0.00013 D3 0.00034 0.00097 0.00102 0.00075 0.00072 D4 0.00256 0.00161 0.00166 0.00084 0.00109 A1 A2 A3 A4 A5 A1 0.12024 A2 0.01220 0.13844 A3 0.02051 -0.00989 0.12650 A4 -0.01543 -0.00393 0.00828 0.14986 A5 0.00353 -0.01921 -0.00016 -0.00876 0.14102 A6 0.00323 0.00798 -0.02623 0.00797 0.01390 D1 0.00017 -0.00006 0.00111 -0.00008 -0.00017 D2 0.00005 -0.00009 0.00060 -0.00018 0.00002 D3 0.00021 -0.00039 -0.00101 0.00017 0.00009 D4 0.00009 -0.00042 -0.00153 0.00007 0.00029 A6 D1 D2 D3 D4 A6 0.12522 D1 0.00125 0.02530 D2 0.00026 0.00474 0.03278 D3 -0.00074 0.00449 -0.02115 0.03273 D4 -0.00173 -0.01377 0.00459 0.00478 0.02544 ITU= 1 1 -1 0 -1 0 1 0 -1 1 0 1 1 1 0 1 Eigenvalues --- 0.02089 0.03897 0.05384 0.08114 0.09733 Eigenvalues --- 0.13152 0.15901 0.15956 0.22822 0.26375 Eigenvalues --- 0.27979 0.62694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.79008404D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96294 0.01394 0.00422 0.01890 Iteration 1 RMS(Cart)= 0.00014475 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50850 -0.00011 -0.00002 -0.00021 -0.00023 2.50827 R2 2.04394 0.00003 0.00002 0.00015 0.00017 2.04411 R3 2.04395 0.00003 0.00002 0.00012 0.00014 2.04409 R4 2.04397 0.00002 -0.00002 0.00012 0.00011 2.04408 R5 2.04397 0.00003 -0.00004 0.00016 0.00012 2.04409 A1 2.15555 -0.00002 0.00003 -0.00025 -0.00022 2.15533 A2 2.15537 0.00000 -0.00004 0.00009 0.00005 2.15542 A3 1.97227 0.00002 0.00001 0.00016 0.00017 1.97244 A4 2.15535 0.00000 0.00000 -0.00004 -0.00004 2.15530 A5 2.15523 0.00001 -0.00004 0.00013 0.00010 2.15532 A6 1.97261 -0.00001 0.00004 -0.00009 -0.00005 1.97256 D1 0.00006 0.00000 0.00004 -0.00009 -0.00006 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 3.14156 0.00000 0.00002 0.00000 0.00003 3.14159 D4 -0.00008 0.00000 -0.00001 0.00009 0.00008 -0.00001 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.591733D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0816 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.5036 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4936 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0027 -DE/DX = 0.0 ! ! A4 A(1,2,5) 123.4923 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4854 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.0224 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0032 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0002 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.9981 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.0049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.502243 -0.205185 0.001757 2 6 0 -4.632167 -1.526251 0.000185 3 1 0 -5.341300 0.477266 -0.009179 4 1 0 -3.546221 0.300540 0.014186 5 1 0 -5.588211 -2.031957 -0.012215 6 1 0 -3.792881 -2.208443 0.011127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327440 0.000000 3 H 1.081608 2.125332 0.000000 4 H 1.081614 2.125238 1.803909 0.000000 5 H 2.125234 1.081625 2.521344 3.100155 0.000000 6 H 2.125165 1.081623 3.100169 2.521080 1.804134 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663702 -0.000012 0.000011 2 6 0 -0.663739 -0.000011 -0.000007 3 1 0 1.260738 -0.901912 -0.000014 4 1 0 1.260585 0.901997 -0.000027 5 1 0 -1.260606 -0.902042 0.000002 6 1 0 -1.260495 0.902092 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0808521 29.7652275 24.9461486 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98716 -0.75701 -0.58859 -0.53152 -0.44265 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04253 0.20069 0.21094 0.23161 0.23860 Alpha virt. eigenvalues -- 0.23912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98716 -0.75701 -0.58859 -0.53152 -0.44265 1 1 C 1S 0.60030 -0.44483 -0.00002 0.00211 0.00000 2 1PX -0.18413 -0.32488 -0.00004 -0.61364 0.00000 3 1PY 0.00001 0.00000 0.56010 -0.00004 0.50522 4 1PZ -0.00001 0.00001 0.00000 0.00001 -0.00002 5 2 C 1S 0.60029 0.44486 -0.00002 0.00200 -0.00001 6 1PX 0.18415 -0.32478 0.00004 0.61369 -0.00002 7 1PY 0.00001 0.00000 0.56018 -0.00005 -0.50511 8 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00002 9 3 H 1S 0.22993 -0.31356 -0.30513 -0.24839 -0.34987 10 4 H 1S 0.22995 -0.31354 0.30512 -0.24838 0.34990 11 5 H 1S 0.22993 0.31351 -0.30521 -0.24841 0.34983 12 6 H 1S 0.22994 0.31350 0.30519 -0.24843 -0.34984 6 7 8 9 10 O V V V V Eigenvalues -- -0.39226 0.04253 0.20069 0.21094 0.23161 1 1 C 1S 0.00002 -0.00002 0.00000 -0.06028 -0.54624 2 1PX 0.00001 -0.00001 0.00005 0.59566 0.19896 3 1PY 0.00001 0.00000 0.43164 0.00003 0.00025 4 1PZ 0.70711 -0.70710 0.00000 0.00000 0.00002 5 2 C 1S -0.00001 -0.00001 0.00003 0.06002 0.54645 6 1PX -0.00001 0.00000 0.00007 0.59585 0.19883 7 1PY -0.00001 0.00000 0.43149 -0.00011 -0.00027 8 1PZ 0.70710 0.70711 0.00000 0.00000 0.00001 9 3 H 1S -0.00001 0.00001 0.39609 -0.26583 0.28463 10 4 H 1S 0.00001 0.00001 -0.39617 -0.26582 0.28426 11 5 H 1S 0.00001 0.00000 0.39602 0.26600 -0.28486 12 6 H 1S 0.00000 0.00001 -0.39602 0.26615 -0.28447 11 12 V V Eigenvalues -- 0.23860 0.23912 1 1 C 1S -0.00070 0.37383 2 1PX -0.00015 0.29933 3 1PY -0.49470 -0.00055 4 1PZ 0.00000 -0.00002 5 2 C 1S -0.00012 0.37355 6 1PX 0.00051 -0.29903 7 1PY 0.49485 0.00055 8 1PZ 0.00000 0.00001 9 3 H 1S -0.35662 -0.36858 10 4 H 1S 0.35768 -0.36775 11 5 H 1S 0.35755 -0.36746 12 6 H 1S -0.35698 -0.36821 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.06538 1.03202 3 1PY -0.00001 0.00000 1.13792 4 1PZ 0.00001 0.00000 0.00000 1.00001 5 2 C 1S 0.32494 -0.51257 -0.00002 -0.00002 1.11649 6 1PX 0.51262 -0.60996 -0.00002 -0.00001 -0.06542 7 1PY -0.00002 0.00002 0.11711 0.00000 0.00000 8 1PZ 0.00002 0.00000 0.00000 1.00000 -0.00001 9 3 H 1S 0.55398 0.42394 -0.69530 -0.00001 -0.00391 10 4 H 1S 0.55396 0.42386 0.69537 -0.00002 -0.00390 11 5 H 1S -0.00390 0.01651 0.01161 0.00000 0.55399 12 6 H 1S -0.00390 0.01649 -0.01160 0.00000 0.55398 6 7 8 9 10 6 1PX 1.03202 7 1PY 0.00000 1.13787 8 1PZ 0.00000 0.00000 0.99999 9 3 H 1S -0.01652 0.01162 -0.00001 0.85680 10 4 H 1S -0.01651 -0.01161 -0.00001 -0.00528 0.85681 11 5 H 1S -0.42390 -0.69532 0.00000 -0.02600 0.09111 12 6 H 1S -0.42383 0.69537 0.00001 0.09111 -0.02601 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00533 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.03202 3 1PY 0.00000 0.00000 1.13792 4 1PZ 0.00000 0.00000 0.00000 1.00001 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11649 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03202 7 1PY 0.00000 1.13787 8 1PZ 0.00000 0.00000 0.99999 9 3 H 1S 0.00000 0.00000 0.00000 0.85680 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85681 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11648 2 1PX 1.03202 3 1PY 1.13792 4 1PZ 1.00001 5 2 C 1S 1.11649 6 1PX 1.03202 7 1PY 1.13787 8 1PZ 0.99999 9 3 H 1S 0.85680 10 4 H 1S 0.85681 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286372 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856801 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856809 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856796 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856801 Mulliken charges: 1 1 C -0.286422 2 C -0.286372 3 H 0.143199 4 H 0.143191 5 H 0.143204 6 H 0.143199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000032 2 C 0.000032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 N-N= 2.749722085058D+01 E-N=-4.056054595950D+01 KE=-6.985304092888D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987155 -0.958209 2 O -0.757012 -0.745488 3 O -0.588587 -0.548007 4 O -0.531516 -0.456681 5 O -0.442653 -0.437491 6 O -0.392262 -0.346775 7 V 0.042534 -0.210574 8 V 0.200692 -0.204035 9 V 0.210939 -0.126972 10 V 0.231608 -0.191045 11 V 0.238596 -0.160107 12 V 0.239124 -0.189456 Total kinetic energy from orbitals=-6.985304092888D+00 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RPM6|ZDO|C2H4|YG5515|15-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-4.5022425683,-0.2051846676,0.001756 5852|C,-4.6321674947,-1.526250563,0.0001851748|H,-5.3412999977,0.47726 62901,-0.0091785127|H,-3.5462210377,0.3005395112,0.0141864296|H,-5.588 2108425,-2.0319572586,-0.0122152351|H,-3.7928814091,-2.2084430921,0.01 11265683||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251114|RMSD=7.277e- 009|RMSF=4.569e-005|Dipole=0.0000438,0.0000423,0.0000117|PG=C01 [X(C2H 4)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 15:29:00 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.5022425683,-0.2051846676,0.0017565852 C,0,-4.6321674947,-1.526250563,0.0001851748 H,0,-5.3412999977,0.4772662901,-0.0091785127 H,0,-3.5462210377,0.3005395112,0.0141864296 H,0,-5.5882108425,-2.0319572586,-0.0122152351 H,0,-3.7928814091,-2.2084430921,0.0111265683 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0816 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0816 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0816 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.5036 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4936 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.0027 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 123.4923 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.4854 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 113.0224 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0032 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.9998 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 179.9981 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -0.0049 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 -4.502243 -0.205185 0.001757 2 6 0 -4.632167 -1.526251 0.000185 3 1 0 -5.341300 0.477266 -0.009179 4 1 0 -3.546221 0.300540 0.014186 5 1 0 -5.588211 -2.031957 -0.012215 6 1 0 -3.792881 -2.208443 0.011127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327440 0.000000 3 H 1.081608 2.125332 0.000000 4 H 1.081614 2.125238 1.803909 0.000000 5 H 2.125234 1.081625 2.521344 3.100155 0.000000 6 H 2.125165 1.081623 3.100169 2.521080 1.804134 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663702 -0.000012 0.000011 2 6 0 -0.663739 -0.000011 -0.000007 3 1 0 1.260738 -0.901912 -0.000014 4 1 0 1.260585 0.901997 -0.000027 5 1 0 -1.260606 -0.902042 0.000002 6 1 0 -1.260495 0.902092 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0808521 29.7652275 24.9461486 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.254214593997 -0.000022477714 0.000021139822 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.254284247983 -0.000019871831 -0.000013330795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.382449222830 -1.704367103861 -0.000026476821 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.382160213564 1.704526373782 -0.000051397446 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.382200956409 -1.704612264425 0.000003049539 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.381990556073 1.704707091779 0.000027970566 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4972208506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\AKENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251113765087E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.88D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.94D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.34D-03 Max=2.84D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=4.47D-05 Max=2.01D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.18D-06 Max=2.23D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.52D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.71D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 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) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98716 -0.75701 -0.58859 -0.53152 -0.44265 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04253 0.20069 0.21094 0.23161 0.23860 Alpha virt. eigenvalues -- 0.23912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98716 -0.75701 -0.58859 -0.53152 -0.44265 1 1 C 1S 0.60030 -0.44483 -0.00002 0.00211 0.00000 2 1PX -0.18413 -0.32488 -0.00004 -0.61364 0.00000 3 1PY 0.00001 0.00000 0.56010 -0.00004 0.50522 4 1PZ -0.00001 0.00001 0.00000 0.00001 -0.00002 5 2 C 1S 0.60029 0.44486 -0.00002 0.00200 -0.00001 6 1PX 0.18415 -0.32478 0.00004 0.61369 -0.00002 7 1PY 0.00001 0.00000 0.56018 -0.00005 -0.50511 8 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00002 9 3 H 1S 0.22993 -0.31356 -0.30513 -0.24839 -0.34987 10 4 H 1S 0.22995 -0.31354 0.30512 -0.24838 0.34990 11 5 H 1S 0.22993 0.31351 -0.30521 -0.24841 0.34983 12 6 H 1S 0.22994 0.31350 0.30519 -0.24843 -0.34984 6 7 8 9 10 O V V V V Eigenvalues -- -0.39226 0.04253 0.20069 0.21094 0.23161 1 1 C 1S 0.00002 -0.00002 0.00000 -0.06028 -0.54624 2 1PX 0.00001 -0.00001 0.00005 0.59566 0.19896 3 1PY 0.00001 0.00000 0.43164 0.00003 0.00025 4 1PZ 0.70711 -0.70710 0.00000 0.00000 0.00002 5 2 C 1S -0.00001 -0.00001 0.00003 0.06002 0.54645 6 1PX -0.00001 0.00000 0.00007 0.59585 0.19883 7 1PY -0.00001 0.00000 0.43149 -0.00011 -0.00027 8 1PZ 0.70710 0.70711 0.00000 0.00000 0.00001 9 3 H 1S -0.00001 0.00001 0.39609 -0.26583 0.28463 10 4 H 1S 0.00001 0.00001 -0.39617 -0.26582 0.28426 11 5 H 1S 0.00001 0.00000 0.39602 0.26600 -0.28486 12 6 H 1S 0.00000 0.00001 -0.39602 0.26615 -0.28447 11 12 V V Eigenvalues -- 0.23860 0.23912 1 1 C 1S -0.00070 0.37383 2 1PX -0.00015 0.29933 3 1PY -0.49470 -0.00055 4 1PZ 0.00000 -0.00002 5 2 C 1S -0.00013 0.37355 6 1PX 0.00051 -0.29903 7 1PY 0.49485 0.00055 8 1PZ 0.00000 0.00001 9 3 H 1S -0.35662 -0.36858 10 4 H 1S 0.35768 -0.36775 11 5 H 1S 0.35755 -0.36746 12 6 H 1S -0.35698 -0.36821 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.06538 1.03202 3 1PY -0.00001 0.00000 1.13792 4 1PZ 0.00001 0.00000 0.00000 1.00001 5 2 C 1S 0.32494 -0.51257 -0.00002 -0.00002 1.11649 6 1PX 0.51262 -0.60996 -0.00002 -0.00001 -0.06542 7 1PY -0.00002 0.00002 0.11711 0.00000 0.00000 8 1PZ 0.00002 0.00000 0.00000 1.00000 -0.00001 9 3 H 1S 0.55398 0.42394 -0.69530 -0.00001 -0.00391 10 4 H 1S 0.55396 0.42386 0.69537 -0.00002 -0.00390 11 5 H 1S -0.00390 0.01651 0.01161 0.00000 0.55399 12 6 H 1S -0.00390 0.01649 -0.01160 0.00000 0.55398 6 7 8 9 10 6 1PX 1.03202 7 1PY 0.00000 1.13787 8 1PZ 0.00000 0.00000 0.99999 9 3 H 1S -0.01652 0.01162 -0.00001 0.85680 10 4 H 1S -0.01651 -0.01161 -0.00001 -0.00528 0.85681 11 5 H 1S -0.42390 -0.69532 0.00000 -0.02600 0.09111 12 6 H 1S -0.42383 0.69537 0.00001 0.09111 -0.02601 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00533 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.03202 3 1PY 0.00000 0.00000 1.13792 4 1PZ 0.00000 0.00000 0.00000 1.00001 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11649 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03202 7 1PY 0.00000 1.13787 8 1PZ 0.00000 0.00000 0.99999 9 3 H 1S 0.00000 0.00000 0.00000 0.85680 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85681 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11648 2 1PX 1.03202 3 1PY 1.13792 4 1PZ 1.00001 5 2 C 1S 1.11649 6 1PX 1.03202 7 1PY 1.13787 8 1PZ 0.99999 9 3 H 1S 0.85680 10 4 H 1S 0.85681 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286372 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856801 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856809 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856796 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856801 Mulliken charges: 1 1 C -0.286422 2 C -0.286372 3 H 0.143199 4 H 0.143191 5 H 0.143204 6 H 0.143199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000032 2 C 0.000032 APT charges: 1 1 C -0.339265 2 C -0.339206 3 H 0.169628 4 H 0.169609 5 H 0.169623 6 H 0.169610 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000028 2 C 0.000028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 N-N= 2.749722085058D+01 E-N=-4.056054595948D+01 KE=-6.985304092892D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987155 -0.958209 2 O -0.757012 -0.745488 3 O -0.588587 -0.548007 4 O -0.531516 -0.456681 5 O -0.442653 -0.437491 6 O -0.392262 -0.346775 7 V 0.042534 -0.210574 8 V 0.200692 -0.204035 9 V 0.210939 -0.126972 10 V 0.231608 -0.191045 11 V 0.238596 -0.160107 12 V 0.239124 -0.189456 Total kinetic energy from orbitals=-6.985304092892D+00 Exact polarizability: 28.983 0.000 11.795 0.001 0.000 3.424 Approx polarizability: 20.773 0.000 7.618 0.000 0.000 2.129 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 --- -19.9617 -0.0003 -0.0002 -0.0001 4.5998 10.2822 Low frequencies --- 837.4742 868.7577 1048.6493 Diagonal vibrational polarizability: 0.8707708 1.2565975 3.3589151 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 -- 837.4742 868.7577 1048.6493 Red. masses -- 1.0540 1.0078 1.5401 Frc consts -- 0.4355 0.4482 0.9979 IR Inten -- 22.5234 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 3 1 -0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 4 1 0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 5 1 0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 6 1 -0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.49 4 5 6 A A A Frequencies -- 1067.6833 1131.2558 1323.6709 Red. masses -- 1.1607 1.5963 1.0103 Frc consts -- 0.7796 1.2036 1.0429 IR Inten -- 142.2823 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.16 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.08 0.00 -0.16 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.50 -0.45 -0.19 0.00 0.42 0.27 0.00 4 1 0.00 0.00 -0.50 0.45 -0.19 0.00 0.42 -0.27 0.00 5 1 0.00 0.00 -0.50 -0.45 0.19 0.00 -0.42 0.27 0.00 6 1 0.00 0.00 -0.50 0.45 0.19 0.00 -0.42 -0.27 0.00 7 8 9 A A A Frequencies -- 1333.6195 1777.3327 2709.1972 Red. masses -- 1.1038 7.6151 1.0829 Frc consts -- 1.1566 14.1730 4.6829 IR Inten -- 26.2516 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.55 0.00 0.00 0.00 -0.06 0.00 2 6 0.07 0.00 0.00 -0.55 0.00 0.00 0.00 0.06 0.00 3 1 -0.39 -0.30 0.00 0.11 -0.30 0.00 -0.30 0.40 0.00 4 1 -0.39 0.30 0.00 0.11 0.30 0.00 0.30 0.40 0.00 5 1 -0.39 0.31 0.00 -0.11 -0.30 0.00 -0.30 -0.40 0.00 6 1 -0.39 -0.31 0.00 -0.11 0.30 0.00 0.30 -0.40 0.00 10 11 12 A A A Frequencies -- 2743.1048 2783.9025 2788.8327 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8989 4.8236 4.8349 IR Inten -- 109.7122 0.0128 136.8489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 6 0.00 0.07 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 3 1 0.30 -0.40 0.00 -0.27 0.41 0.00 0.28 -0.42 0.00 4 1 -0.30 -0.40 0.00 -0.27 -0.41 0.00 0.28 0.42 0.00 5 1 -0.30 -0.40 0.00 0.27 0.42 0.00 0.27 0.41 0.00 6 1 0.30 -0.40 0.00 0.27 -0.42 0.00 0.27 -0.41 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.71295 60.63254 72.34548 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39471 1.42850 1.19722 Rotational constants (GHZ): 154.08085 29.76523 24.94615 Zero-point vibrational energy 122099.7 (Joules/Mol) 29.18254 (Kcal/Mol) Vibrational temperatures: 1204.94 1249.95 1508.77 1536.16 1627.62 (Kelvin) 1904.46 1918.78 2557.18 3897.93 3946.71 4005.41 4012.50 Zero-point correction= 0.046505 (Hartree/Particle) Thermal correction to Energy= 0.049569 Thermal correction to Enthalpy= 0.050513 Thermal correction to Gibbs Free Energy= 0.024334 Sum of electronic and zero-point Energies= 0.071617 Sum of electronic and thermal Energies= 0.074681 Sum of electronic and thermal Enthalpies= 0.075625 Sum of electronic and thermal Free Energies= 0.049445 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.105 8.286 55.099 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.581 Vibrational 29.328 2.324 0.592 Q Log10(Q) Ln(Q) Total Bot 0.641503D-11 -11.192802 -25.772378 Total V=0 0.157805D+11 10.198120 23.482039 Vib (Bot) 0.428588D-21 -21.367960 -49.201546 Vib (V=0) 0.105429D+01 0.022962 0.052872 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256589D+04 3.409238 7.850061 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006859 -0.000115835 0.000007033 2 6 0.000010938 0.000142339 -0.000004657 3 1 -0.000036447 0.000001121 -0.000002264 4 1 0.000034831 0.000004071 -0.000002052 5 1 -0.000017418 -0.000010124 0.000000399 6 1 0.000014955 -0.000021572 0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142339 RMS 0.000045693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110938 RMS 0.000033104 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.78746 R2 0.03150 0.27155 R3 0.03151 0.01308 0.27155 R4 0.03151 0.00098 0.00117 0.27154 R5 0.03151 0.00117 0.00098 0.01307 0.27154 A1 0.01655 0.01854 -0.02070 -0.00143 0.00207 A2 0.01656 -0.02070 0.01855 0.00207 -0.00143 A3 -0.03311 0.00215 0.00215 -0.00064 -0.00064 A4 0.01656 -0.00143 0.00207 0.01855 -0.02070 A5 0.01656 0.00207 -0.00143 -0.02070 0.01855 A6 -0.03312 -0.00064 -0.00064 0.00215 0.00215 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.07324 A2 -0.04352 0.07325 A3 -0.02972 -0.02973 0.05945 A4 -0.00204 0.00342 -0.00138 0.07326 A5 0.00342 -0.00204 -0.00138 -0.04354 0.07326 A6 -0.00138 -0.00138 0.00276 -0.02972 -0.02973 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00000 0.02420 D2 0.00000 0.00522 0.03228 D3 0.00000 0.00523 -0.02182 0.03228 D4 0.00000 -0.01374 0.00524 0.00523 0.02421 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05409 0.08492 0.08829 Eigenvalues --- 0.10309 0.10996 0.26651 0.27095 0.27945 Eigenvalues --- 0.28259 0.79980 Angle between quadratic step and forces= 44.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012106 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50850 -0.00011 0.00000 -0.00015 -0.00015 2.50835 R2 2.04394 0.00003 0.00000 0.00013 0.00013 2.04407 R3 2.04395 0.00003 0.00000 0.00012 0.00012 2.04407 R4 2.04397 0.00002 0.00000 0.00010 0.00010 2.04407 R5 2.04397 0.00003 0.00000 0.00010 0.00010 2.04407 A1 2.15555 -0.00002 0.00000 -0.00019 -0.00019 2.15535 A2 2.15537 0.00000 0.00000 -0.00002 -0.00002 2.15535 A3 1.97227 0.00002 0.00000 0.00021 0.00021 1.97248 A4 2.15535 0.00000 0.00000 0.00001 0.00001 2.15535 A5 2.15523 0.00001 0.00000 0.00013 0.00013 2.15535 A6 1.97261 -0.00001 0.00000 -0.00013 -0.00013 1.97248 D1 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D4 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-2.023754D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0816 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.5036 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4936 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0027 -DE/DX = 0.0 ! ! A4 A(1,2,5) 123.4923 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4854 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.0224 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0032 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0002 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.9981 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.0049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RPM6|ZDO|C2H4|YG5515|15-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.5022425683,-0.2051846676,0.0017565852|C,-4.63 21674947,-1.526250563,0.0001851748|H,-5.3412999977,0.4772662901,-0.009 1785127|H,-3.5462210377,0.3005395112,0.0141864296|H,-5.5882108425,-2.0 319572586,-0.0122152351|H,-3.7928814091,-2.2084430921,0.0111265683||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0251114|RMSD=1.186e-009|RMSF=4.5 69e-005|ZeroPoint=0.0465053|Thermal=0.0495693|Dipole=0.0000438,0.00004 24,0.0000117|DipoleDeriv=-0.3359277,0.000871,0.0002468,0.0008948,-0.32 69771,0.0000109,0.0002473,0.0000194,-0.3548907,-0.335934,0.0009228,0.0 00246,0.0009049,-0.3268299,0.0000116,0.0002466,0.0000135,-0.3548545,0. 1543757,-0.1038221,-0.0002902,-0.0338677,0.1770721,-0.0004419,-0.00029 82,-0.0013549,0.1774366,0.1815363,0.1029278,0.0000436,0.032961,0.14985 67,0.0004297,0.0000513,0.0013366,0.1774346,0.181565,0.1029538,0.000042 9,0.0329737,0.1498631,0.0004305,0.0000513,0.0013373,0.177442,0.1543853 ,-0.1038535,-0.0002891,-0.0338669,0.1770137,-0.0004409,-0.0002983,-0.0 013518,0.177432|Polar=11.9578302,1.6742098,28.8178278,0.11077,0.019242 1,3.4250428|HyperPolar=0.0040802,-0.0008631,-0.0013892,-0.0013428,0.00 01938,0.0000326,-0.0001435,0.0000096,0.0018568,0.0000928|PG=C01 [X(C2H 4)]|NImag=0||0.41924898,0.04661404,0.88886910,0.00373930,0.00054827,0. 13153086,-0.07694550,-0.05577024,-0.00025402,0.41929793,-0.05576696,-0 .63851616,-0.00067489,0.04663604,0.88880867,-0.00025402,-0.00067466,-0 .05703883,0.00373657,0.00054608,0.13153590,-0.15201072,0.09346890,-0.0 0141589,0.00169636,0.00935163,-0.00005900,0.17388110,0.09035050,-0.108 15441,0.00117710,0.02560547,-0.03785326,0.00033593,-0.11204236,0.14361 876,-0.00141547,0.00121721,-0.04343137,-0.00006035,0.00012501,0.006186 08,0.00196669,-0.00146298,0.02305140,-0.18549354,-0.07808770,-0.001846 65,-0.00649065,-0.01558893,-0.00016397,-0.02457828,-0.00361830,-0.0004 3192,0.21557869,-0.07497117,-0.07466146,-0.00097526,-0.03184053,-0.029 67419,-0.00041169,0.00968562,0.00594134,0.00012605,0.09773191,0.101919 33,-0.00184726,-0.00101648,-0.04343583,-0.00016262,-0.00019975,0.00618 668,-0.00043275,-0.00004693,0.00863772,0.00250204,0.00126807,0.0230564 2,-0.00648977,-0.01558926,-0.00016367,-0.18549333,-0.07807693,-0.00184 254,0.00127317,-0.00009233,0.00007406,-0.00028975,-0.00034489,-0.00013 342,0.21556836,-0.03184022,-0.02967429,-0.00041132,-0.07496740,-0.0746 6611,-0.00097286,-0.00026056,-0.00050188,-0.00000368,-0.00034505,-0.00 302238,-0.00000344,0.09772933,0.10192137,-0.00016208,-0.00019977,0.006 18648,-0.00184299,-0.00101350,-0.04343886,0.00007403,-0.00000144,-0.00 442049,-0.00013366,-0.00000353,0.00997660,0.00249695,0.00126522,0.0230 6212,0.00169050,0.00936427,-0.00005908,-0.15206487,0.09344515,-0.00141 704,-0.00026160,-0.00020298,-0.00013301,0.00127356,-0.00026093,0.00007 401,-0.02456864,0.00968391,-0.00043225,0.17393108,0.02561382,-0.037862 83,0.00033610,0.09033666,-0.10809901,0.00117720,-0.00020326,-0.0030505 1,-0.00000162,-0.00009189,-0.00050262,-0.00000148,-0.00362590,0.005943 31,-0.00004698,-0.11202944,0.14357170,-0.00006048,0.00012542,0.0061887 7,-0.00141659,0.00121704,-0.04343090,-0.00013309,-0.00000169,0.0099766 1,0.00007416,-0.00000364,-0.00442162,-0.00043138,0.00012608,0.00863410 ,0.00196738,-0.00146322,0.02305301||0.00000686,0.00011583,-0.00000703, -0.00001094,-0.00014234,0.00000466,0.00003645,-0.00000112,0.00000226,- 0.00003483,-0.00000407,0.00000205,0.00001742,0.00001012,-0.00000040,-0 .00001495,0.00002157,-0.00000154|||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 15:29:07 2018.