Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1372. 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 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and B oat\allylagain.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 1.17647 -1.03715 0. C 2.50239 -1.03715 0. H 0.58289 -0.11311 0. H 0.58285 -1.96117 -0.00002 H 3.096 -0.11314 0.00003 C 3.33472 -2.33285 -0.00003 H 4.37626 -2.0877 -0.00002 H 3.1031 -2.90553 -0.87369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9988 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 179.9999 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 59.9999 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -0.0005 estimate D2E/DX2 ! ! D8 D(5,2,6,8) -120.0005 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176471 -1.037152 0.000000 2 6 0 2.502387 -1.037152 0.000000 3 1 0 0.582886 -0.113114 0.000000 4 1 0 0.582855 -1.961166 -0.000022 5 1 0 3.096003 -0.113138 0.000026 6 6 0 3.334717 -2.332847 -0.000027 7 1 0 4.376256 -2.087698 -0.000023 8 1 0 3.103101 -2.905532 -0.873689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.517311 1.540000 3.535505 2.776850 2.232508 7 H 3.367829 2.148263 4.276522 3.795511 2.353282 8 H 2.822425 2.148263 3.861660 2.829622 2.925900 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221803 -0.207069 -0.015111 2 6 0 0.070837 0.450383 0.017888 3 1 0 2.194423 0.293647 0.082266 4 1 0 1.279746 -1.296436 -0.142011 5 1 0 0.012893 1.539750 0.144783 6 6 0 -1.292982 -0.251728 -0.118629 7 1 0 -2.075755 0.475642 -0.062957 8 1 0 -1.409250 -0.962120 0.673031 --------------------------------------------------------------------- Rotational constants (GHZ): 52.1528871 9.8019799 8.4309793 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.8343031599 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.31D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=1328983. 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(UHF) = -115.787916213 A.U. after 18 cycles NFock= 18 Conv=0.54D-08 -V/T= 2.0031 = 0.0000 = 0.0000 = 0.5000 = 0.9567 S= 0.5985 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9567, after 0.7582 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.18887 -11.17545 -11.17455 -1.06370 -0.94480 Alpha occ. eigenvalues -- -0.74902 -0.64447 -0.58898 -0.54583 -0.49542 Alpha occ. eigenvalues -- -0.44419 -0.36599 Alpha virt. eigenvalues -- 0.20411 0.27604 0.30887 0.33312 0.35473 Alpha virt. eigenvalues -- 0.38464 0.49165 0.55853 0.86516 0.92655 Alpha virt. eigenvalues -- 0.94785 0.98154 1.00911 1.10769 1.11604 Alpha virt. eigenvalues -- 1.19519 1.22309 1.31082 1.36250 1.37336 Alpha virt. eigenvalues -- 1.41627 1.59514 1.69303 1.90826 2.06466 Beta occ. eigenvalues -- -11.18860 -11.16283 -11.16119 -1.05356 -0.87443 Beta occ. eigenvalues -- -0.74129 -0.63595 -0.57958 -0.53056 -0.47714 Beta occ. eigenvalues -- -0.39299 Beta virt. eigenvalues -- 0.12322 0.22883 0.28131 0.32046 0.34548 Beta virt. eigenvalues -- 0.36703 0.40003 0.50231 0.56460 0.87463 Beta virt. eigenvalues -- 0.92905 0.98429 1.02597 1.09886 1.11141 Beta virt. eigenvalues -- 1.11634 1.19478 1.23133 1.31928 1.37419 Beta virt. eigenvalues -- 1.37450 1.42200 1.59562 1.70164 1.94271 Beta virt. eigenvalues -- 2.06559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286536 0.444758 0.388401 0.394502 -0.039224 -0.085192 2 C 0.444758 5.339740 -0.046270 -0.050827 0.393927 0.311826 3 H 0.388401 -0.046270 0.471385 -0.022020 -0.001645 0.002092 4 H 0.394502 -0.050827 -0.022020 0.465275 0.001854 -0.000476 5 H -0.039224 0.393927 -0.001645 0.001854 0.454306 -0.034492 6 C -0.085192 0.311826 0.002092 -0.000476 -0.034492 5.437900 7 H 0.003633 -0.050735 -0.000055 0.000036 -0.002321 0.369164 8 H -0.001402 -0.057324 -0.000044 0.000953 0.002507 0.370969 7 8 1 C 0.003633 -0.001402 2 C -0.050735 -0.057324 3 H -0.000055 -0.000044 4 H 0.000036 0.000953 5 H -0.002321 0.002507 6 C 0.369164 0.370969 7 H 0.520693 -0.035876 8 H -0.035876 0.510725 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.833101 0.012778 -0.013467 -0.014679 -0.004107 -0.018307 2 C 0.012778 -0.843241 0.002939 0.002355 0.017483 -0.020539 3 H -0.013467 0.002939 -0.058260 0.002331 0.000203 0.000073 4 H -0.014679 0.002355 0.002331 -0.053923 0.000077 0.000520 5 H -0.004107 0.017483 0.000203 0.000077 0.061759 -0.008316 6 C -0.018307 -0.020539 0.000073 0.000520 -0.008316 1.344195 7 H -0.000274 0.008611 0.000006 -0.000017 -0.000252 -0.022844 8 H 0.000430 0.014173 0.000002 -0.000230 -0.000437 -0.025961 7 8 1 C -0.000274 0.000430 2 C 0.008611 0.014173 3 H 0.000006 0.000002 4 H -0.000017 -0.000230 5 H -0.000252 -0.000437 6 C -0.022844 -0.025961 7 H -0.078570 0.009087 8 H 0.009087 -0.088334 Mulliken charges and spin densities: 1 2 1 C -0.392012 0.795474 2 C -0.285095 -0.805441 3 H 0.208154 -0.066174 4 H 0.210702 -0.063566 5 H 0.225088 0.066410 6 C -0.371791 1.248820 7 H 0.195460 -0.084253 8 H 0.209493 -0.091270 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.026845 0.665733 2 C -0.060007 -0.739030 6 C 0.033162 1.073297 Electronic spatial extent (au): = 184.7100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1030 Y= 0.2843 Z= 0.5837 Tot= 0.6574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3995 YY= -18.3987 ZZ= -21.9034 XY= -0.6871 XZ= -0.7364 YZ= -0.1566 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1677 YY= 1.1685 ZZ= -2.3362 XY= -0.6871 XZ= -0.7364 YZ= -0.1566 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8099 YYY= 1.0472 ZZZ= 1.1023 XYY= 0.7693 XXY= 1.2909 XXZ= 1.5652 XZZ= -0.7052 YZZ= -0.2880 YYZ= 0.8747 XYZ= 1.0440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.4120 YYYY= -46.9521 ZZZZ= -25.4193 XXXY= -1.6151 XXXZ= -1.9462 YYYX= -2.7527 YYYZ= 0.1444 ZZZX= -1.4204 ZZZY= -0.6076 XXYY= -36.9896 XXZZ= -36.3222 YYZZ= -13.0584 XXYZ= -0.6685 YYXZ= -1.1636 ZZXY= 0.1895 N-N= 6.383430315987D+01 E-N=-3.964943855052D+02 KE= 1.154293329898D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.13607 152.97001 54.58350 51.02530 2 C(13) -0.15555 -174.86926 -62.39770 -58.33011 3 H(1) -0.01677 -74.97773 -26.75392 -25.00988 4 H(1) -0.01627 -72.73268 -25.95283 -24.26101 5 H(1) 0.01835 82.00557 29.26163 27.35412 6 C(13) 0.36633 411.81990 146.94757 137.36833 7 H(1) -0.01717 -76.74899 -27.38595 -25.60071 8 H(1) -0.02034 -90.92334 -32.44371 -30.32876 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.258214 -0.249240 0.507454 2 Atom 0.229699 0.199782 -0.429481 3 Atom 0.026831 -0.019333 -0.007499 4 Atom -0.032211 0.043076 -0.010866 5 Atom 0.037681 -0.035537 -0.002145 6 Atom -0.381952 -0.143763 0.525715 7 Atom 0.009392 0.015328 -0.024720 8 Atom -0.063607 0.015579 0.048028 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.024670 -0.009843 -0.089355 2 Atom -0.014968 0.049271 0.092282 3 Atom 0.042307 0.007729 0.001067 4 Atom -0.001978 0.001349 0.004445 5 Atom 0.007012 0.004068 -0.002462 6 Atom 0.019649 0.035348 0.483894 7 Atom -0.076436 0.000118 0.021205 8 Atom 0.006307 -0.009765 -0.052882 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2824 -37.896 -13.522 -12.641 -0.6977 0.7128 0.0719 1 C(13) Bbb -0.2357 -31.624 -11.284 -10.549 0.7162 0.6917 0.0927 Bcc 0.5181 69.520 24.806 23.189 -0.0163 -0.1162 0.9931 Baa -0.4466 -59.925 -21.383 -19.989 -0.0751 -0.1426 0.9869 2 C(13) Bbb 0.2104 28.235 10.075 9.418 0.3183 0.9345 0.1593 Bcc 0.2362 31.690 11.308 10.571 0.9450 -0.3261 0.0247 Baa -0.0447 -23.847 -8.509 -7.954 -0.5139 0.8539 0.0823 3 H(1) Bbb -0.0081 -4.326 -1.544 -1.443 -0.0598 -0.1314 0.9895 Bcc 0.0528 28.173 10.053 9.397 0.8557 0.5036 0.1186 Baa -0.0324 -17.268 -6.162 -5.760 0.9972 0.0302 -0.0688 4 H(1) Bbb -0.0111 -5.934 -2.118 -1.979 0.0710 -0.0790 0.9943 Bcc 0.0435 23.202 8.279 7.739 -0.0246 0.9964 0.0809 Baa -0.0364 -19.442 -6.937 -6.485 -0.0984 0.9917 0.0829 5 H(1) Bbb -0.0023 -1.209 -0.432 -0.403 -0.0850 -0.0913 0.9922 Bcc 0.0387 20.651 7.369 6.888 0.9915 0.0906 0.0933 Baa -0.3975 -53.339 -19.033 -17.792 -0.0700 0.8846 -0.4610 6 C(13) Bbb -0.3833 -51.434 -18.353 -17.156 0.9969 0.0459 -0.0632 Bcc 0.7808 104.772 37.385 34.948 0.0348 0.4640 0.8851 Baa -0.0692 -36.929 -13.177 -12.318 0.6596 0.6778 -0.3248 7 H(1) Bbb -0.0217 -11.559 -4.124 -3.856 0.3243 0.1332 0.9365 Bcc 0.0909 48.488 17.302 16.174 -0.6781 0.7231 0.1319 Baa -0.0645 -34.418 -12.281 -11.481 0.9969 -0.0310 0.0719 8 H(1) Bbb -0.0235 -12.538 -4.474 -4.182 -0.0177 0.8051 0.5928 Bcc 0.0880 46.956 16.755 15.663 -0.0763 -0.5923 0.8021 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043934962 0.005850064 -0.001787883 2 6 0.047561224 -0.027038473 0.009917968 3 1 0.010872003 -0.012919539 -0.000576945 4 1 0.011760963 0.012281018 0.000352512 5 1 -0.013228372 -0.011143132 0.004857448 6 6 -0.014917420 0.063754719 -0.032096459 7 1 0.010231797 -0.008089259 0.013122449 8 1 -0.008345233 -0.022695398 0.006210910 ------------------------------------------------------------------- Cartesian Forces: Max 0.063754719 RMS 0.022582890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034782329 RMS 0.014161499 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.03069 0.03069 0.05087 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.28519 0.33875 0.33875 0.33875 Eigenvalues --- 0.37230 0.37230 0.60481 RFO step: Lambda=-2.92917707D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.07505153 RMS(Int)= 0.02460556 Iteration 2 RMS(Cart)= 0.01952160 RMS(Int)= 0.01272369 Iteration 3 RMS(Cart)= 0.00057942 RMS(Int)= 0.01270909 Iteration 4 RMS(Cart)= 0.00001630 RMS(Int)= 0.01270908 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.01270908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.02130 0.00000 0.03067 0.03067 2.53629 R2 2.07542 -0.01675 0.00000 -0.04154 -0.04154 2.03388 R3 2.07542 -0.01669 0.00000 -0.04140 -0.04140 2.03402 R4 2.07542 -0.01653 0.00000 -0.04099 -0.04099 2.03442 R5 2.91018 -0.03478 0.00000 -0.10098 -0.10098 2.80920 R6 2.02201 0.00811 0.00000 0.01843 0.01843 2.04044 R7 2.02201 0.00888 0.00000 0.02019 0.02019 2.04220 A1 2.14180 -0.00074 0.00000 -0.00358 -0.00358 2.13822 A2 2.14183 -0.00301 0.00000 -0.01451 -0.01451 2.12732 A3 1.99956 0.00375 0.00000 0.01809 0.01809 2.01764 A4 2.14183 -0.00713 0.00000 -0.03226 -0.03230 2.10953 A5 2.14180 0.00366 0.00000 0.01341 0.01336 2.15516 A6 1.99956 0.00347 0.00000 0.01885 0.01881 2.01836 A7 1.91063 0.02132 0.00000 0.15699 0.12602 2.03665 A8 1.91063 0.02558 0.00000 0.17758 0.14680 2.05744 A9 1.91063 0.00131 0.00000 0.11468 0.07568 1.98631 D1 0.00003 0.00098 0.00000 0.01697 0.01685 0.01688 D2 -3.14157 0.00003 0.00000 -0.00164 -0.00151 3.14010 D3 -3.14159 0.00079 0.00000 0.01399 0.01386 -3.12773 D4 0.00000 -0.00017 0.00000 -0.00463 -0.00450 -0.00450 D5 3.14159 0.01242 0.00000 0.08938 0.10011 -3.04149 D6 1.04720 -0.01791 0.00000 -0.25595 -0.26642 0.78078 D7 -0.00001 0.01153 0.00000 0.07216 0.08263 0.08262 D8 -2.09440 -0.01879 0.00000 -0.27317 -0.28390 -2.37830 Item Value Threshold Converged? Maximum Force 0.034782 0.000450 NO RMS Force 0.014161 0.000300 NO Maximum Displacement 0.197621 0.001800 NO RMS Displacement 0.083611 0.001200 NO Predicted change in Energy=-1.930375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171146 -1.030322 -0.007849 2 6 0 2.513183 -1.016792 -0.018243 3 1 0 0.583965 -0.129834 0.044379 4 1 0 0.611427 -1.948527 -0.054274 5 1 0 3.056675 -0.089412 0.041659 6 6 0 3.345201 -2.246736 -0.087974 7 1 0 4.412852 -2.116065 0.006423 8 1 0 3.060224 -3.010108 -0.797856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342146 0.000000 3 H 1.076284 2.124264 0.000000 4 H 1.076355 2.118043 1.821574 0.000000 5 H 2.107838 1.076571 2.473041 3.073231 0.000000 6 C 2.492509 1.486566 3.481841 2.750198 2.180389 7 H 3.418728 2.194937 4.313575 3.805599 2.438807 8 H 2.848206 2.209153 3.890655 2.770646 3.038957 6 7 8 6 C 0.000000 7 H 1.079752 0.000000 8 H 1.080685 1.809912 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224398 -0.209038 -0.019293 2 6 0 0.056808 0.451108 0.028632 3 1 0 2.174730 0.290012 0.059480 4 1 0 1.268746 -1.278020 -0.136982 5 1 0 0.031822 1.522210 0.134084 6 6 0 -1.267368 -0.215742 -0.079750 7 1 0 -2.132736 0.428534 -0.123481 8 1 0 -1.425585 -1.120705 0.489363 --------------------------------------------------------------------- Rotational constants (GHZ): 53.6558956 9.9669037 8.5115511 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.2784532717 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.27D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\allylagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.014986 0.000591 -0.001246 Ang= -1.72 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9548 S= 0.5976 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=1328969. 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(UHF) = -115.807004757 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0026 = 0.0000 = 0.0000 = 0.5000 = 0.9826 S= 0.6102 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9826, after 0.7598 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022432629 0.001706232 -0.002890294 2 6 0.036197752 -0.029697012 0.002052913 3 1 0.002890557 -0.000720742 0.000095104 4 1 0.002261225 0.000377606 -0.000290748 5 1 -0.003071979 0.000176902 0.005267059 6 6 -0.007380216 0.035341041 -0.020851749 7 1 -0.002778046 -0.001903798 0.004220965 8 1 -0.005686666 -0.005280229 0.012396751 ------------------------------------------------------------------- Cartesian Forces: Max 0.036197752 RMS 0.014058858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031965998 RMS 0.008547463 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.91D-02 DEPred=-1.93D-02 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 5.0454D-01 1.4425D+00 Trust test= 9.89D-01 RLast= 4.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.01722 0.03053 0.03069 0.03714 Eigenvalues --- 0.14933 0.15999 0.16000 0.16000 0.16922 Eigenvalues --- 0.20894 0.22375 0.33871 0.33875 0.35328 Eigenvalues --- 0.37230 0.40000 0.58714 RFO step: Lambda=-2.33196884D-02 EMin= 2.19798099D-03 Quartic linear search produced a step of 1.61213. Iteration 1 RMS(Cart)= 0.08727849 RMS(Int)= 0.18542928 Iteration 2 RMS(Cart)= 0.06635524 RMS(Int)= 0.11855930 Iteration 3 RMS(Cart)= 0.05725628 RMS(Int)= 0.06537898 Iteration 4 RMS(Cart)= 0.03999593 RMS(Int)= 0.04902265 Iteration 5 RMS(Cart)= 0.00315194 RMS(Int)= 0.04886773 Iteration 6 RMS(Cart)= 0.00027547 RMS(Int)= 0.04886630 Iteration 7 RMS(Cart)= 0.00003192 RMS(Int)= 0.04886628 Iteration 8 RMS(Cart)= 0.00000370 RMS(Int)= 0.04886628 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.04886628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53629 0.01724 0.04944 0.02522 0.07467 2.61095 R2 2.03388 -0.00218 -0.06697 0.03868 -0.02829 2.00560 R3 2.03402 -0.00149 -0.06674 0.04302 -0.02372 2.01029 R4 2.03442 -0.00111 -0.06608 0.04499 -0.02110 2.01333 R5 2.80920 -0.03197 -0.16279 -0.11789 -0.28067 2.52853 R6 2.04044 -0.00261 0.02971 -0.03919 -0.00948 2.03096 R7 2.04220 -0.00291 0.03255 -0.04327 -0.01072 2.03148 A1 2.13822 -0.00157 -0.00577 -0.01595 -0.02173 2.11649 A2 2.12732 -0.00099 -0.02340 0.00487 -0.01854 2.10878 A3 2.01764 0.00256 0.02916 0.01107 0.04022 2.05787 A4 2.10953 -0.00331 -0.05208 -0.00221 -0.05469 2.05483 A5 2.15516 0.00075 0.02154 -0.00943 0.01163 2.16679 A6 2.01836 0.00255 0.03032 0.01125 0.04103 2.05939 A7 2.03665 0.00346 0.20316 -0.02302 0.04196 2.07861 A8 2.05744 0.00573 0.23667 -0.01903 0.07945 2.13689 A9 1.98631 0.00150 0.12200 0.09733 0.08111 2.06741 D1 0.01688 0.00021 0.02716 0.00007 0.02632 0.04320 D2 3.14010 -0.00047 -0.00244 -0.02609 -0.02762 3.11248 D3 -3.12773 0.00009 0.02234 -0.00256 0.01888 -3.10885 D4 -0.00450 -0.00060 -0.00725 -0.02872 -0.03507 -0.03957 D5 -3.04149 0.00413 0.16139 -0.27701 -0.11619 3.12551 D6 0.78078 -0.01202 -0.42950 -0.39490 -0.82204 -0.04126 D7 0.08262 0.00343 0.13320 -0.30204 -0.17119 -0.08857 D8 -2.37830 -0.01272 -0.45768 -0.41993 -0.87704 3.02785 Item Value Threshold Converged? Maximum Force 0.031966 0.000450 NO RMS Force 0.008547 0.000300 NO Maximum Displacement 0.759890 0.001800 NO RMS Displacement 0.241192 0.001200 NO Predicted change in Energy=-1.819214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189935 -1.051874 -0.062492 2 6 0 2.571303 -1.042837 -0.035737 3 1 0 0.629544 -0.170781 0.127318 4 1 0 0.654853 -1.944170 -0.284232 5 1 0 3.056240 -0.129812 0.221776 6 6 0 3.333472 -2.124499 -0.234373 7 1 0 4.403016 -2.021782 -0.210255 8 1 0 2.916311 -3.102041 -0.395740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381657 0.000000 3 H 1.061315 2.134829 0.000000 4 H 1.063801 2.132354 1.820693 0.000000 5 H 2.100976 1.065406 2.428879 3.051982 0.000000 6 C 2.403085 1.338040 3.355452 2.685145 2.064874 7 H 3.359531 2.084218 4.216545 3.749696 2.362204 8 H 2.700855 2.118716 3.754355 2.543087 3.038923 6 7 8 6 C 0.000000 7 H 1.074736 0.000000 8 H 1.075012 1.847067 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211086 -0.188752 0.000502 2 6 0 -0.019103 0.440158 0.009752 3 1 0 2.114330 0.368194 -0.018263 4 1 0 1.280892 -1.250051 0.021587 5 1 0 -0.032391 1.504159 -0.043306 6 6 0 -1.191952 -0.203811 0.000951 7 1 0 -2.102000 0.367435 0.024401 8 1 0 -1.261015 -1.275312 -0.051643 --------------------------------------------------------------------- Rotational constants (GHZ): 56.0113156 10.7810381 9.0431121 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 66.0959487159 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.00D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\allylagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.005112 -0.000105 -0.015880 Ang= -1.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9673 S= 0.6033 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.819860475 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.5000 = 0.9442 S= 0.5928 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9442, after 0.7568 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004897837 0.002358037 -0.000512874 2 6 -0.021183564 0.025316560 0.010878824 3 1 -0.005529904 0.006596395 0.001467953 4 1 -0.004685353 -0.006263950 -0.001575479 5 1 0.003162902 0.008567128 -0.002130089 6 6 0.032036259 -0.031512933 -0.005738362 7 1 -0.000256436 -0.006178381 -0.000164354 8 1 0.001353934 0.001117144 -0.002225620 ------------------------------------------------------------------- Cartesian Forces: Max 0.032036259 RMS 0.012186577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049646498 RMS 0.011241818 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.29D-02 DEPred=-1.82D-02 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 1.26D+00 DXNew= 8.4853D-01 3.7936D+00 Trust test= 7.07D-01 RLast= 1.26D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.01146 0.01711 0.03069 0.03078 Eigenvalues --- 0.14409 0.15995 0.15999 0.16090 0.16935 Eigenvalues --- 0.21229 0.25074 0.33871 0.33876 0.35374 Eigenvalues --- 0.37230 0.40215 0.58004 RFO step: Lambda=-8.95572671D-03 EMin= 3.70097154D-03 Quartic linear search produced a step of -0.22494. Iteration 1 RMS(Cart)= 0.07293069 RMS(Int)= 0.00673116 Iteration 2 RMS(Cart)= 0.00498420 RMS(Int)= 0.00439066 Iteration 3 RMS(Cart)= 0.00003460 RMS(Int)= 0.00439050 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00439050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 0.01510 -0.01680 0.00673 -0.01006 2.60089 R2 2.00560 0.00866 0.00636 0.03893 0.04529 2.05089 R3 2.01029 0.00794 0.00534 0.03788 0.04322 2.05351 R4 2.01333 0.00827 0.00475 0.03859 0.04333 2.05666 R5 2.52853 0.04965 0.06314 0.14715 0.21028 2.73881 R6 2.03096 -0.00085 0.00213 -0.01338 -0.01125 2.01971 R7 2.03148 -0.00121 0.00241 -0.01521 -0.01280 2.01868 A1 2.11649 0.00097 0.00489 0.00335 0.00824 2.12473 A2 2.10878 0.00032 0.00417 0.00774 0.01192 2.12070 A3 2.05787 -0.00129 -0.00905 -0.01108 -0.02013 2.03774 A4 2.05483 -0.00267 0.01230 0.00462 0.01630 2.07114 A5 2.16679 0.00357 -0.00262 0.00512 0.00189 2.16868 A6 2.05939 -0.00074 -0.00923 -0.00617 -0.01602 2.04337 A7 2.07861 0.00752 -0.00944 0.02217 0.02500 2.10362 A8 2.13689 -0.00273 -0.01787 -0.02813 -0.03373 2.10316 A9 2.06741 -0.00477 -0.01824 -0.00089 -0.00664 2.06077 D1 0.04320 -0.00130 -0.00592 -0.03669 -0.04277 0.00043 D2 3.11248 0.00117 0.00621 0.02256 0.02893 3.14141 D3 -3.10885 -0.00123 -0.00425 -0.03542 -0.03982 3.13452 D4 -0.03957 0.00124 0.00789 0.02384 0.03188 -0.00769 D5 3.12551 -0.00039 0.02614 -0.07137 -0.04407 3.08144 D6 -0.04126 0.00087 0.18491 -0.39566 -0.21160 -0.25287 D7 -0.08857 0.00201 0.03851 -0.01155 0.02781 -0.06076 D8 3.02785 0.00327 0.19728 -0.33585 -0.13973 2.88812 Item Value Threshold Converged? Maximum Force 0.049646 0.000450 NO RMS Force 0.011242 0.000300 NO Maximum Displacement 0.146227 0.001800 NO RMS Displacement 0.075970 0.001200 NO Predicted change in Energy=-5.870244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168555 -1.030159 -0.066261 2 6 0 2.543583 -1.015090 -0.008280 3 1 0 0.578471 -0.144307 0.145658 4 1 0 0.621259 -1.930031 -0.333757 5 1 0 3.044764 -0.086512 0.258249 6 6 0 3.384216 -2.164023 -0.279955 7 1 0 4.448987 -2.071925 -0.271029 8 1 0 2.964839 -3.145749 -0.318360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376332 0.000000 3 H 1.085284 2.154907 0.000000 4 H 1.086672 2.153690 1.849454 0.000000 5 H 2.125073 1.088337 2.469538 3.102001 0.000000 6 C 2.498093 1.449317 3.483189 2.773369 2.172773 7 H 3.447961 2.194653 4.343988 3.830870 2.488743 8 H 2.786739 2.193927 3.862476 2.640184 3.114129 6 7 8 6 C 0.000000 7 H 1.068783 0.000000 8 H 1.068241 1.832494 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234946 -0.208238 0.007730 2 6 0 0.029601 0.455910 -0.010735 3 1 0 2.180442 0.323881 -0.019260 4 1 0 1.285147 -1.292628 0.057079 5 1 0 0.033297 1.543380 -0.054002 6 6 0 -1.263081 -0.198574 0.023072 7 1 0 -2.162462 0.377561 0.061524 8 1 0 -1.345218 -1.246783 -0.165746 --------------------------------------------------------------------- Rotational constants (GHZ): 53.5798484 10.0083600 8.4459309 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.1727396649 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.22D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\allylagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.000739 0.000080 0.010259 Ang= -1.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9592 S= 0.5996 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=1328969. 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(UHF) = -115.819141460 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0033 = 0.0000 = 0.0000 = 0.5000 = 0.9971 S= 0.6167 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9971, after 0.7610 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009687223 -0.001295974 0.000499571 2 6 0.023854782 -0.018376164 -0.004429814 3 1 0.005695410 -0.007233114 -0.001644145 4 1 0.005133807 0.007181494 0.002519199 5 1 -0.004192091 -0.007423524 -0.005253932 6 6 -0.020764766 0.029680882 0.013982561 7 1 0.002451350 0.000496361 -0.000008438 8 1 -0.002491269 -0.003029962 -0.005665001 ------------------------------------------------------------------- Cartesian Forces: Max 0.029680882 RMS 0.010907809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035145459 RMS 0.008096526 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 7.19D-04 DEPred=-5.87D-03 R=-1.22D-01 Trust test=-1.22D-01 RLast= 3.54D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.01071 0.01689 0.03069 0.03078 Eigenvalues --- 0.15041 0.15911 0.16001 0.16012 0.16956 Eigenvalues --- 0.21669 0.33855 0.33873 0.35234 0.36361 Eigenvalues --- 0.37344 0.39950 0.59298 RFO step: Lambda=-5.59361155D-03 EMin= 3.68053330D-03 Quartic linear search produced a step of -0.56006. Iteration 1 RMS(Cart)= 0.07649829 RMS(Int)= 0.09066560 Iteration 2 RMS(Cart)= 0.05151914 RMS(Int)= 0.03315220 Iteration 3 RMS(Cart)= 0.02902037 RMS(Int)= 0.00666052 Iteration 4 RMS(Cart)= 0.00122167 RMS(Int)= 0.00652832 Iteration 5 RMS(Cart)= 0.00000527 RMS(Int)= 0.00652832 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00652832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60089 -0.00118 0.00564 0.01587 0.02151 2.62240 R2 2.05089 -0.00932 -0.02537 -0.00411 -0.02948 2.02141 R3 2.05351 -0.00915 -0.02421 -0.00514 -0.02935 2.02417 R4 2.05666 -0.00955 -0.02427 -0.00514 -0.02941 2.02725 R5 2.73881 -0.03515 -0.11777 0.02857 -0.08920 2.64961 R6 2.01971 0.00248 0.00630 0.00477 0.01107 2.03077 R7 2.01868 0.00397 0.00717 0.00637 0.01354 2.03222 A1 2.12473 -0.00060 -0.00461 0.00090 -0.00371 2.12102 A2 2.12070 -0.00034 -0.00667 -0.00225 -0.00892 2.11177 A3 2.03774 0.00094 0.01127 0.00137 0.01264 2.05038 A4 2.07114 0.00083 -0.00913 -0.01054 -0.01937 2.05176 A5 2.16868 -0.00145 -0.00106 0.00750 0.00675 2.17543 A6 2.04337 0.00062 0.00897 0.00305 0.01233 2.05570 A7 2.10362 -0.00010 -0.01400 0.04396 0.01167 2.11528 A8 2.10316 0.00045 0.01889 0.01585 0.01646 2.11961 A9 2.06077 0.00045 0.00372 -0.01206 -0.02693 2.03384 D1 0.00043 -0.00028 0.02395 -0.00560 0.01841 0.01885 D2 3.14141 0.00020 -0.01620 0.00846 -0.00781 3.13360 D3 3.13452 0.00006 0.02230 -0.00195 0.02041 -3.12825 D4 -0.00769 0.00053 -0.01785 0.01211 -0.00581 -0.01350 D5 3.08144 -0.00028 0.02468 0.11902 0.14506 -3.05669 D6 -0.25287 0.00463 0.11851 0.40887 0.52591 0.27304 D7 -0.06076 0.00019 -0.01557 0.13287 0.11877 0.05801 D8 2.88812 0.00510 0.07826 0.42272 0.49962 -2.89545 Item Value Threshold Converged? Maximum Force 0.035145 0.000450 NO RMS Force 0.008097 0.000300 NO Maximum Displacement 0.493841 0.001800 NO RMS Displacement 0.150300 0.001200 NO Predicted change in Energy=-3.300426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167514 -1.040513 -0.035850 2 6 0 2.555126 -1.026536 -0.026628 3 1 0 0.598229 -0.145377 0.101536 4 1 0 0.626051 -1.952346 -0.186601 5 1 0 3.040864 -0.084928 0.141530 6 6 0 3.364729 -2.159471 -0.190729 7 1 0 4.433540 -2.098121 -0.097304 8 1 0 2.968621 -3.080504 -0.579689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387713 0.000000 3 H 1.069686 2.149957 0.000000 4 H 1.071143 2.145704 1.830009 0.000000 5 H 2.110462 1.072775 2.443711 3.070220 0.000000 6 C 2.470589 1.402116 3.434461 2.746503 2.125798 7 H 3.433546 2.163730 4.308406 3.811325 2.459580 8 H 2.775123 2.166942 3.833770 2.629618 3.082021 6 7 8 6 C 0.000000 7 H 1.074639 0.000000 8 H 1.075404 1.828595 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233553 -0.200929 -0.010795 2 6 0 0.007140 0.447809 0.017427 3 1 0 2.154517 0.342536 0.015674 4 1 0 1.291400 -1.269593 -0.055066 5 1 0 0.013499 1.520097 0.049079 6 6 0 -1.237001 -0.197461 -0.023446 7 1 0 -2.152859 0.362222 -0.076424 8 1 0 -1.328712 -1.251775 0.167617 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9879216 10.2132775 8.6282390 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.8164746216 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.17D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\allylagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000336 -0.000060 0.006257 Ang= 0.72 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000013 0.000013 -0.003972 Ang= -0.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9708 S= 0.6049 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.821334989 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9853 S= 0.6114 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9853, after 0.7597 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004506478 -0.001373007 -0.003110254 2 6 0.000754150 -0.006748846 0.001935569 3 1 -0.000724627 0.001750531 0.000365140 4 1 -0.001316402 -0.001700381 -0.000448489 5 1 0.001611828 0.001070256 0.003139710 6 6 -0.001254562 0.006680513 -0.008248105 7 1 -0.001473299 0.001047718 -0.000085817 8 1 -0.002103566 -0.000726783 0.006452246 ------------------------------------------------------------------- Cartesian Forces: Max 0.008248105 RMS 0.003341490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008226809 RMS 0.002616921 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -1.47D-03 DEPred=-3.30D-03 R= 4.47D-01 Trust test= 4.47D-01 RLast= 5.30D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.01622 0.02297 0.03069 0.03080 Eigenvalues --- 0.15033 0.15771 0.16001 0.16022 0.16957 Eigenvalues --- 0.21640 0.33831 0.33873 0.34618 0.36228 Eigenvalues --- 0.37354 0.40748 0.56387 RFO step: Lambda=-2.86036192D-03 EMin= 5.73206460D-03 Quartic linear search produced a step of -0.41022. Iteration 1 RMS(Cart)= 0.08668203 RMS(Int)= 0.04671259 Iteration 2 RMS(Cart)= 0.04277644 RMS(Int)= 0.00255788 Iteration 3 RMS(Cart)= 0.00254188 RMS(Int)= 0.00022878 Iteration 4 RMS(Cart)= 0.00000739 RMS(Int)= 0.00022871 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62240 -0.00243 -0.00469 0.00305 -0.00165 2.62075 R2 2.02141 0.00190 -0.00649 0.01349 0.00700 2.02842 R3 2.02417 0.00218 -0.00569 0.01274 0.00704 2.03121 R4 2.02725 0.00216 -0.00571 0.01265 0.00694 2.03419 R5 2.64961 -0.00823 -0.04967 0.05993 0.01026 2.65987 R6 2.03077 -0.00141 0.00008 -0.00241 -0.00233 2.02844 R7 2.03222 -0.00094 -0.00030 -0.00091 -0.00121 2.03101 A1 2.12102 -0.00062 -0.00186 0.00098 -0.00088 2.12014 A2 2.11177 0.00057 -0.00123 0.00471 0.00348 2.11526 A3 2.05038 0.00006 0.00307 -0.00568 -0.00260 2.04778 A4 2.05176 0.00173 0.00126 0.00589 0.00704 2.05880 A5 2.17543 -0.00182 -0.00354 -0.00038 -0.00404 2.17139 A6 2.05570 0.00010 0.00151 -0.00418 -0.00279 2.05291 A7 2.11528 -0.00054 -0.01504 0.02359 0.00791 2.12320 A8 2.11961 -0.00041 0.00709 -0.01105 -0.00459 2.11503 A9 2.03384 0.00175 0.01377 -0.00257 0.01057 2.04442 D1 0.01885 -0.00020 0.00999 -0.03274 -0.02280 -0.00396 D2 3.13360 0.00004 -0.00866 0.02719 0.01858 -3.13100 D3 -3.12825 -0.00027 0.00796 -0.02986 -0.02195 3.13298 D4 -0.01350 -0.00002 -0.01069 0.03008 0.01944 0.00594 D5 -3.05669 -0.00042 -0.04143 -0.18467 -0.22604 3.00046 D6 0.27304 -0.00579 -0.12893 -0.24874 -0.37763 -0.10459 D7 0.05801 -0.00015 -0.06013 -0.12447 -0.18464 -0.12663 D8 -2.89545 -0.00552 -0.14763 -0.18854 -0.33623 3.05150 Item Value Threshold Converged? Maximum Force 0.008227 0.000450 NO RMS Force 0.002617 0.000300 NO Maximum Displacement 0.385322 0.001800 NO RMS Displacement 0.124632 0.001200 NO Predicted change in Energy=-2.031166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170608 -1.037370 -0.063549 2 6 0 2.555499 -1.026966 0.009228 3 1 0 0.593550 -0.149174 0.110463 4 1 0 0.632337 -1.936879 -0.301240 5 1 0 3.041616 -0.095502 0.243325 6 6 0 3.372497 -2.150175 -0.219025 7 1 0 4.441088 -2.066927 -0.277153 8 1 0 2.947479 -3.124804 -0.375785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386841 0.000000 3 H 1.073391 2.151746 0.000000 4 H 1.074871 2.150089 1.834909 0.000000 5 H 2.117064 1.076446 2.452256 3.080883 0.000000 6 C 2.472007 1.407545 3.440219 2.749678 2.131884 7 H 3.435353 2.172321 4.316430 3.811046 2.473042 8 H 2.759011 2.168596 3.825152 2.603191 3.093352 6 7 8 6 C 0.000000 7 H 1.073404 0.000000 8 H 1.074763 1.832948 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231981 -0.202553 0.008593 2 6 0 0.009556 0.452041 -0.014089 3 1 0 2.158260 0.339826 0.008074 4 1 0 1.288518 -1.275687 0.031705 5 1 0 0.013604 1.528381 -0.028643 6 6 0 -1.239992 -0.195783 -0.002517 7 1 0 -2.157008 0.351171 0.107570 8 1 0 -1.312642 -1.265923 -0.070623 --------------------------------------------------------------------- Rotational constants (GHZ): 54.4955734 10.2136697 8.6078590 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.7235329923 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.16D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\allylagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 -0.000034 -0.000121 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9844 S= 0.6110 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.822283847 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0025 = 0.0000 = 0.0000 = 0.5000 = 0.9848 S= 0.6112 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.7598 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001048940 -0.001224336 0.001575147 2 6 0.006305930 -0.008377667 -0.002391073 3 1 0.000686982 -0.000595689 0.000095081 4 1 0.000446088 0.000488827 0.000309960 5 1 -0.000062879 -0.000374008 -0.001884798 6 6 -0.006955024 0.008180154 0.000854755 7 1 -0.000801808 0.000672132 0.003033948 8 1 -0.000668229 0.001230585 -0.001593018 ------------------------------------------------------------------- Cartesian Forces: Max 0.008377667 RMS 0.003270001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013308578 RMS 0.002944504 Search for a local minimum. Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 DE= -9.49D-04 DEPred=-2.03D-03 R= 4.67D-01 Trust test= 4.67D-01 RLast= 5.86D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00991 0.01787 0.02207 0.03070 0.03079 Eigenvalues --- 0.14421 0.15138 0.16002 0.16022 0.16943 Eigenvalues --- 0.21652 0.33855 0.33873 0.34977 0.37120 Eigenvalues --- 0.38436 0.41750 0.56369 RFO step: Lambda=-7.69940443D-04 EMin= 9.90853543D-03 Quartic linear search produced a step of -0.35329. Iteration 1 RMS(Cart)= 0.06227397 RMS(Int)= 0.00428363 Iteration 2 RMS(Cart)= 0.00401460 RMS(Int)= 0.00033707 Iteration 3 RMS(Cart)= 0.00001848 RMS(Int)= 0.00033655 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62075 -0.00227 0.00058 0.00401 0.00459 2.62534 R2 2.02842 -0.00085 -0.00247 0.00704 0.00457 2.03298 R3 2.03121 -0.00070 -0.00249 0.00769 0.00520 2.03641 R4 2.03419 -0.00076 -0.00245 0.00789 0.00544 2.03963 R5 2.65987 -0.01331 -0.00362 -0.02327 -0.02690 2.63298 R6 2.02844 -0.00091 0.00082 -0.00627 -0.00544 2.02300 R7 2.03101 -0.00062 0.00043 -0.00575 -0.00532 2.02569 A1 2.12014 -0.00031 0.00031 -0.00320 -0.00289 2.11725 A2 2.11526 0.00003 -0.00123 0.00216 0.00093 2.11618 A3 2.04778 0.00028 0.00092 0.00105 0.00197 2.04975 A4 2.05880 0.00082 -0.00249 0.00279 0.00035 2.05915 A5 2.17139 -0.00114 0.00143 -0.00410 -0.00262 2.16877 A6 2.05291 0.00032 0.00098 0.00095 0.00199 2.05490 A7 2.12320 -0.00098 -0.00280 -0.00048 -0.00422 2.11898 A8 2.11503 -0.00044 0.00162 -0.00872 -0.00804 2.10698 A9 2.04442 0.00144 -0.00374 0.01445 0.00976 2.05418 D1 -0.00396 0.00005 0.00806 -0.02015 -0.01207 -0.01603 D2 -3.13100 -0.00038 -0.00657 0.00991 0.00332 -3.12768 D3 3.13298 0.00036 0.00775 -0.01620 -0.00842 3.12456 D4 0.00594 -0.00007 -0.00687 0.01386 0.00697 0.01291 D5 3.00046 0.00265 0.07986 0.11197 0.19177 -3.09096 D6 -0.10459 0.00181 0.13341 -0.06398 0.06945 -0.03514 D7 -0.12663 0.00221 0.06523 0.14191 0.20714 0.08051 D8 3.05150 0.00137 0.11879 -0.03403 0.08481 3.13632 Item Value Threshold Converged? Maximum Force 0.013309 0.000450 NO RMS Force 0.002945 0.000300 NO Maximum Displacement 0.215193 0.001800 NO RMS Displacement 0.063176 0.001200 NO Predicted change in Energy=-8.111330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173827 -1.046029 -0.051333 2 6 0 2.562434 -1.027263 -0.012690 3 1 0 0.597491 -0.155376 0.127369 4 1 0 0.632686 -1.953691 -0.262495 5 1 0 3.050761 -0.085857 0.187888 6 6 0 3.368815 -2.138484 -0.249867 7 1 0 4.434399 -2.083213 -0.163278 8 1 0 2.934262 -3.097885 -0.449329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389271 0.000000 3 H 1.075807 2.154253 0.000000 4 H 1.077624 2.155133 1.840427 0.000000 5 H 2.121801 1.079324 2.455001 3.088485 0.000000 6 C 2.459847 1.393311 3.428595 2.742391 2.122749 7 H 3.423392 2.154521 4.303823 3.805212 2.455036 8 H 2.732699 2.148577 3.801505 2.577079 3.080897 6 7 8 6 C 0.000000 7 H 1.070524 0.000000 8 H 1.071948 1.833520 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228711 -0.199280 -0.001646 2 6 0 0.001088 0.451114 -0.003168 3 1 0 2.153019 0.351186 0.000061 4 1 0 1.291377 -1.275081 -0.001206 5 1 0 -0.000237 1.530321 0.012689 6 6 0 -1.231105 -0.199137 0.010619 7 1 0 -2.150638 0.346911 -0.037460 8 1 0 -1.285684 -1.269516 -0.008911 --------------------------------------------------------------------- Rotational constants (GHZ): 54.5549799 10.3165641 8.6767869 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9177746976 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.13D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\allylagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000009 0.000004 -0.002295 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9824 S= 0.6101 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.822844604 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9780 S= 0.6081 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9780, after 0.7592 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001250751 0.000328849 0.000123610 2 6 0.002386897 0.000273794 -0.003200593 3 1 0.001274943 -0.002264439 -0.000447734 4 1 0.001526392 0.002233019 0.000666515 5 1 -0.001536325 -0.002556118 0.000760974 6 6 -0.003662844 0.003026151 0.004980478 7 1 0.001340419 0.000402620 -0.001665779 8 1 -0.000078732 -0.001443875 -0.001217471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004980478 RMS 0.002016361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003329708 RMS 0.001418466 Search for a local minimum. Step number 7 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 7 DE= -5.61D-04 DEPred=-8.11D-04 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 7.1352D-01 9.1514D-01 Trust test= 6.91D-01 RLast= 3.05D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01735 0.02038 0.02832 0.03070 0.03079 Eigenvalues --- 0.13910 0.15295 0.16002 0.16040 0.16945 Eigenvalues --- 0.21690 0.33863 0.33868 0.35431 0.37153 Eigenvalues --- 0.38012 0.43312 0.56416 RFO step: Lambda=-2.40866872D-04 EMin= 1.73475346D-02 Quartic linear search produced a step of -0.22965. Iteration 1 RMS(Cart)= 0.01268392 RMS(Int)= 0.00037852 Iteration 2 RMS(Cart)= 0.00039093 RMS(Int)= 0.00016880 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 -0.00156 -0.00105 -0.00144 -0.00249 2.62285 R2 2.03298 -0.00263 -0.00105 -0.00509 -0.00614 2.02684 R3 2.03641 -0.00278 -0.00119 -0.00526 -0.00645 2.02996 R4 2.03963 -0.00278 -0.00125 -0.00522 -0.00647 2.03316 R5 2.63298 -0.00333 0.00618 -0.01120 -0.00502 2.62796 R6 2.02300 0.00122 0.00125 0.00204 0.00329 2.02629 R7 2.02569 0.00155 0.00122 0.00237 0.00359 2.02928 A1 2.11725 0.00032 0.00066 0.00094 0.00161 2.11886 A2 2.11618 -0.00032 -0.00021 -0.00163 -0.00184 2.11434 A3 2.04975 0.00000 -0.00045 0.00069 0.00024 2.04998 A4 2.05915 -0.00027 -0.00008 -0.00149 -0.00169 2.05746 A5 2.16877 -0.00004 0.00060 0.00012 0.00061 2.16938 A6 2.05490 0.00033 -0.00046 0.00202 0.00145 2.05635 A7 2.11898 -0.00019 0.00097 -0.00064 -0.00013 2.11884 A8 2.10698 0.00079 0.00185 0.00572 0.00710 2.11408 A9 2.05418 -0.00043 -0.00224 -0.00122 -0.00392 2.05025 D1 -0.01603 0.00035 0.00277 0.01264 0.01540 -0.00063 D2 -3.12768 -0.00037 -0.00076 -0.01377 -0.01452 3.14099 D3 3.12456 0.00048 0.00193 0.01567 0.01759 -3.14104 D4 0.01291 -0.00024 -0.00160 -0.01074 -0.01233 0.00057 D5 -3.09096 -0.00121 -0.04404 -0.00081 -0.04484 -3.13580 D6 -0.03514 0.00115 -0.01595 0.05328 0.03734 0.00220 D7 0.08051 -0.00192 -0.04757 -0.02711 -0.07469 0.00581 D8 3.13632 0.00044 -0.01948 0.02698 0.00749 -3.13938 Item Value Threshold Converged? Maximum Force 0.003330 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.037590 0.001800 NO RMS Displacement 0.012696 0.001200 NO Predicted change in Energy=-1.828980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174367 -1.044009 -0.054410 2 6 0 2.561641 -1.027318 -0.014358 3 1 0 0.599519 -0.155518 0.120266 4 1 0 0.635409 -1.949971 -0.261002 5 1 0 3.047677 -0.091194 0.197789 6 6 0 3.365262 -2.141495 -0.230513 7 1 0 4.434525 -2.076761 -0.183170 8 1 0 2.936273 -3.101532 -0.448336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387953 0.000000 3 H 1.072557 2.151298 0.000000 4 H 1.074208 2.149998 1.834862 0.000000 5 H 2.116778 1.075903 2.450229 3.079704 0.000000 6 C 2.456727 1.390654 3.422935 2.736732 2.118499 7 H 3.422249 2.153491 4.300061 3.802028 2.451725 8 H 2.737315 2.151987 3.802989 2.579760 3.080913 6 7 8 6 C 0.000000 7 H 1.072267 0.000000 8 H 1.073848 1.834457 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227853 -0.199043 -0.000192 2 6 0 0.001170 0.450311 0.000425 3 1 0 2.150061 0.348597 -0.000670 4 1 0 1.288713 -1.271525 -0.001295 5 1 0 0.001378 1.526213 0.001005 6 6 0 -1.228874 -0.198465 0.000362 7 1 0 -2.149997 0.350412 -0.004447 8 1 0 -1.291045 -1.270511 0.001836 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7593270 10.3382666 8.6964367 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9989763399 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\allylagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000003 0.000273 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9773 S= 0.6078 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.823035951 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9754 S= 0.6070 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9754, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287570 0.000026335 -0.000013094 2 6 0.001119752 -0.000988850 -0.000230159 3 1 0.000088549 -0.000191388 -0.000062047 4 1 0.000099840 0.000170642 0.000016117 5 1 -0.000115458 -0.000248277 0.000019704 6 6 -0.000817116 0.001208971 0.000383807 7 1 -0.000014223 0.000060420 -0.000132609 8 1 -0.000073775 -0.000037852 0.000018281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208971 RMS 0.000448909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001551620 RMS 0.000330568 Search for a local minimum. Step number 8 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 6 7 8 DE= -1.91D-04 DEPred=-1.83D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.2000D+00 3.0303D-01 Trust test= 1.05D+00 RLast= 1.01D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01739 0.02150 0.02847 0.03079 0.03090 Eigenvalues --- 0.13404 0.15221 0.16000 0.16011 0.16932 Eigenvalues --- 0.21658 0.33179 0.33866 0.33904 0.35679 Eigenvalues --- 0.37140 0.43632 0.53695 RFO step: Lambda=-7.78250215D-06 EMin= 1.73874660D-02 Quartic linear search produced a step of 0.07337. Iteration 1 RMS(Cart)= 0.00244588 RMS(Int)= 0.00002572 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00002520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62285 0.00010 -0.00018 0.00136 0.00117 2.62402 R2 2.02684 -0.00022 -0.00045 -0.00014 -0.00059 2.02625 R3 2.02996 -0.00020 -0.00047 -0.00008 -0.00055 2.02940 R4 2.03316 -0.00026 -0.00047 -0.00026 -0.00073 2.03243 R5 2.62796 -0.00155 -0.00037 -0.00433 -0.00470 2.62326 R6 2.02629 -0.00002 0.00024 -0.00024 0.00000 2.02629 R7 2.02928 0.00006 0.00026 -0.00003 0.00023 2.02951 A1 2.11886 0.00004 0.00012 0.00021 0.00033 2.11919 A2 2.11434 -0.00002 -0.00014 -0.00021 -0.00035 2.11399 A3 2.04998 -0.00002 0.00002 0.00000 0.00002 2.05000 A4 2.05746 0.00003 -0.00012 -0.00045 -0.00059 2.05687 A5 2.16938 -0.00005 0.00004 0.00011 0.00015 2.16952 A6 2.05635 0.00002 0.00011 0.00034 0.00044 2.05679 A7 2.11884 -0.00001 -0.00001 0.00086 0.00077 2.11962 A8 2.11408 -0.00005 0.00052 -0.00077 -0.00032 2.11376 A9 2.05025 0.00006 -0.00029 -0.00009 -0.00045 2.04980 D1 -0.00063 0.00002 0.00113 -0.00101 0.00012 -0.00051 D2 3.14099 0.00002 -0.00107 0.00231 0.00125 -3.14095 D3 -3.14104 -0.00002 0.00129 -0.00238 -0.00109 3.14106 D4 0.00057 -0.00002 -0.00090 0.00095 0.00004 0.00062 D5 -3.13580 -0.00013 -0.00329 -0.00363 -0.00692 3.14047 D6 0.00220 -0.00003 0.00274 -0.00569 -0.00295 -0.00075 D7 0.00581 -0.00012 -0.00548 -0.00031 -0.00579 0.00002 D8 -3.13938 -0.00002 0.00055 -0.00236 -0.00181 -3.14119 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.007373 0.001800 NO RMS Displacement 0.002446 0.001200 NO Predicted change in Energy=-4.789738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174626 -1.044366 -0.054580 2 6 0 2.562488 -1.028301 -0.013156 3 1 0 0.599891 -0.155999 0.119169 4 1 0 0.635947 -1.949845 -0.262487 5 1 0 3.048012 -0.092418 0.199261 6 6 0 3.364573 -2.140509 -0.229178 7 1 0 4.434046 -2.075600 -0.187072 8 1 0 2.935092 -3.100759 -0.445691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388574 0.000000 3 H 1.072243 2.151793 0.000000 4 H 1.073915 2.150110 1.834352 0.000000 5 H 2.116652 1.075514 2.450256 3.079173 0.000000 6 C 2.455175 1.388169 3.420979 2.735482 2.116235 7 H 3.421231 2.151700 4.298768 3.800929 2.450175 8 H 2.735135 2.149652 3.800506 2.577641 3.078771 6 7 8 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073970 1.834312 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227665 -0.198508 0.000070 2 6 0 -0.000168 0.450001 -0.000293 3 1 0 2.149277 0.349521 0.000401 4 1 0 1.289130 -1.270662 0.000053 5 1 0 -0.000326 1.525515 0.000251 6 6 0 -1.227510 -0.198569 0.000006 7 1 0 -2.149490 0.348890 0.000733 8 1 0 -1.288511 -1.270806 -0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8155903 10.3503133 8.7063715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0317578408 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\allylagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000300 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9752 S= 0.6069 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.823039936 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9745 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9745, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004134 -0.000008037 0.000027315 2 6 -0.000081956 0.000239317 -0.000045761 3 1 -0.000000524 0.000011278 0.000006728 4 1 -0.000018468 -0.000027689 -0.000003645 5 1 0.000001872 0.000050255 0.000042575 6 6 0.000089145 -0.000283100 -0.000049659 7 1 -0.000013656 0.000031150 0.000022918 8 1 0.000019453 -0.000013174 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283100 RMS 0.000083001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271511 RMS 0.000061725 Search for a local minimum. Step number 9 out of a maximum of 34 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 4 3 5 6 7 8 9 DE= -3.98D-06 DEPred=-4.79D-06 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 1.2000D+00 3.3207D-02 Trust test= 8.32D-01 RLast= 1.11D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.01746 0.02228 0.02857 0.03079 0.03080 Eigenvalues --- 0.13298 0.15055 0.15985 0.16028 0.16942 Eigenvalues --- 0.21879 0.33782 0.33869 0.35170 0.36296 Eigenvalues --- 0.37217 0.43589 0.54801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.64938705D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85385 0.14615 Iteration 1 RMS(Cart)= 0.00040303 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62402 0.00001 -0.00017 0.00005 -0.00012 2.62390 R2 2.02625 0.00001 0.00009 -0.00009 0.00000 2.02625 R3 2.02940 0.00003 0.00008 -0.00002 0.00006 2.02947 R4 2.03243 0.00005 0.00011 0.00000 0.00010 2.03253 R5 2.62326 0.00027 0.00069 0.00000 0.00068 2.62394 R6 2.02629 -0.00001 0.00000 -0.00002 -0.00002 2.02627 R7 2.02951 0.00000 -0.00003 0.00004 0.00001 2.02952 A1 2.11919 -0.00001 -0.00005 0.00000 -0.00005 2.11914 A2 2.11399 0.00001 0.00005 0.00001 0.00006 2.11406 A3 2.05000 0.00000 0.00000 -0.00001 -0.00001 2.04999 A4 2.05687 -0.00001 0.00009 -0.00004 0.00005 2.05692 A5 2.16952 -0.00004 -0.00002 -0.00015 -0.00018 2.16935 A6 2.05679 0.00004 -0.00006 0.00019 0.00013 2.05692 A7 2.11962 -0.00006 -0.00011 -0.00035 -0.00046 2.11915 A8 2.11376 0.00006 0.00005 0.00026 0.00031 2.11407 A9 2.04980 0.00001 0.00007 0.00009 0.00016 2.04996 D1 -0.00051 0.00001 -0.00002 0.00065 0.00063 0.00012 D2 -3.14095 -0.00002 -0.00018 -0.00059 -0.00077 3.14146 D3 3.14106 0.00002 0.00016 0.00056 0.00072 -3.14141 D4 0.00062 -0.00002 -0.00001 -0.00068 -0.00069 -0.00007 D5 3.14047 0.00003 0.00101 0.00027 0.00128 -3.14144 D6 -0.00075 0.00002 0.00043 0.00035 0.00078 0.00004 D7 0.00002 0.00000 0.00085 -0.00097 -0.00013 -0.00010 D8 -3.14119 -0.00002 0.00026 -0.00088 -0.00062 3.14138 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001036 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-1.831062D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0722 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0739 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0755 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.3882 -DE/DX = 0.0003 ! ! R6 R(6,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(6,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4207 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.123 -DE/DX = 0.0 ! ! A3 A(3,1,4) 117.4564 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.8502 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.3046 -DE/DX = 0.0 ! ! A6 A(5,2,6) 117.8451 -DE/DX = 0.0 ! ! A7 A(2,6,7) 121.4452 -DE/DX = -0.0001 ! ! A8 A(2,6,8) 121.1097 -DE/DX = 0.0001 ! ! A9 A(7,6,8) 117.4451 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.0292 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0367 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -180.0306 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0353 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -180.0645 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -0.0428 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 0.0014 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 180.0231 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174626 -1.044366 -0.054580 2 6 0 2.562488 -1.028301 -0.013156 3 1 0 0.599891 -0.155999 0.119169 4 1 0 0.635947 -1.949845 -0.262487 5 1 0 3.048012 -0.092418 0.199261 6 6 0 3.364573 -2.140509 -0.229178 7 1 0 4.434046 -2.075600 -0.187072 8 1 0 2.935092 -3.100759 -0.445691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388574 0.000000 3 H 1.072243 2.151793 0.000000 4 H 1.073915 2.150110 1.834352 0.000000 5 H 2.116652 1.075514 2.450256 3.079173 0.000000 6 C 2.455175 1.388169 3.420979 2.735482 2.116235 7 H 3.421231 2.151700 4.298768 3.800929 2.450175 8 H 2.735135 2.149652 3.800506 2.577641 3.078771 6 7 8 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073970 1.834312 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227665 -0.198508 0.000070 2 6 0 -0.000168 0.450001 -0.000293 3 1 0 2.149277 0.349521 0.000401 4 1 0 1.289130 -1.270662 0.000053 5 1 0 -0.000326 1.525515 0.000251 6 6 0 -1.227510 -0.198569 0.000006 7 1 0 -2.149490 0.348890 0.000733 8 1 0 -1.288511 -1.270806 -0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8155903 10.3503133 8.7063715 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17294 -11.17267 -11.16510 -1.07201 -0.94490 Alpha occ. eigenvalues -- -0.75875 -0.65687 -0.60322 -0.54005 -0.50758 Alpha occ. eigenvalues -- -0.46080 -0.33664 Alpha virt. eigenvalues -- 0.23156 0.28173 0.30867 0.32959 0.37781 Alpha virt. eigenvalues -- 0.39118 0.53016 0.58441 0.87938 0.90284 Alpha virt. eigenvalues -- 0.94265 1.00443 1.02679 1.08352 1.12330 Alpha virt. eigenvalues -- 1.12847 1.30907 1.34490 1.38286 1.41040 Alpha virt. eigenvalues -- 1.56120 1.60756 1.73851 1.82616 2.07185 Beta occ. eigenvalues -- -11.18020 -11.15334 -11.15308 -1.05750 -0.86920 Beta occ. eigenvalues -- -0.74874 -0.64762 -0.59272 -0.52858 -0.50410 Beta occ. eigenvalues -- -0.40720 Beta virt. eigenvalues -- 0.13004 0.27096 0.28823 0.31854 0.34900 Beta virt. eigenvalues -- 0.38798 0.39228 0.53172 0.59068 0.88563 Beta virt. eigenvalues -- 0.90763 1.00467 1.03573 1.09288 1.10783 Beta virt. eigenvalues -- 1.11226 1.13333 1.31478 1.35480 1.38390 Beta virt. eigenvalues -- 1.41737 1.56679 1.61112 1.74689 1.86439 Beta virt. eigenvalues -- 2.06971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343594 0.386950 0.389379 0.392803 -0.036095 -0.089434 2 C 0.386950 5.309782 -0.045911 -0.051661 0.398688 0.387033 3 H 0.389379 -0.045911 0.463668 -0.020253 -0.001180 0.002233 4 H 0.392803 -0.051661 -0.020253 0.465841 0.001809 0.001495 5 H -0.036095 0.398688 -0.001180 0.001809 0.444040 -0.036143 6 C -0.089434 0.387033 0.002233 0.001495 -0.036143 5.343500 7 H 0.002232 -0.045898 -0.000043 0.000019 -0.001183 0.389405 8 H 0.001488 -0.051718 0.000019 0.001597 0.001813 0.392833 7 8 1 C 0.002232 0.001488 2 C -0.045898 -0.051718 3 H -0.000043 0.000019 4 H 0.000019 0.001597 5 H -0.001183 0.001813 6 C 0.389405 0.392833 7 H 0.463622 -0.020256 8 H -0.020256 0.465913 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.160066 -0.008432 -0.018095 -0.018449 -0.004158 -0.030226 2 C -0.008432 -0.881244 0.002568 0.002702 0.015421 -0.008395 3 H -0.018095 0.002568 -0.074788 0.002513 0.000210 -0.000020 4 H -0.018449 0.002702 0.002513 -0.072394 -0.000001 0.000025 5 H -0.004158 0.015421 0.000210 -0.000001 0.050397 -0.004160 6 C -0.030226 -0.008395 -0.000020 0.000025 -0.004160 1.159246 7 H -0.000019 0.002566 0.000005 -0.000010 0.000210 -0.018077 8 H 0.000023 0.002707 -0.000010 -0.000069 -0.000001 -0.018437 7 8 1 C -0.000019 0.000023 2 C 0.002566 0.002707 3 H 0.000005 -0.000010 4 H -0.000010 -0.000069 5 H 0.000210 -0.000001 6 C -0.018077 -0.018437 7 H -0.074740 0.002512 8 H 0.002512 -0.072353 Mulliken charges and spin densities: 1 2 1 C -0.390917 1.080710 2 C -0.287265 -0.872106 3 H 0.212088 -0.087616 4 H 0.208350 -0.085682 5 H 0.228253 0.057918 6 C -0.390923 1.079957 7 H 0.212102 -0.087554 8 H 0.208312 -0.085627 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.029521 0.907412 2 C -0.059012 -0.814188 6 C 0.029491 0.906776 Electronic spatial extent (au): = 179.1511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0292 Z= 0.0011 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7670 YY= -17.6647 ZZ= -22.3668 XY= -0.0005 XZ= -0.0006 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4991 YY= 1.6015 ZZ= -3.1006 XY= -0.0005 XZ= -0.0006 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0029 YYY= -0.4365 ZZZ= 0.0015 XYY= 0.0013 XXY= 0.9633 XXZ= 0.0051 XZZ= -0.0002 YZZ= 0.0200 YYZ= 0.0015 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9271 YYYY= -45.4706 ZZZZ= -23.3119 XXXY= -0.0002 XXXZ= -0.0040 YYYX= -0.0026 YYYZ= 0.0030 ZZZX= -0.0007 ZZZY= 0.0011 XXYY= -34.6747 XXZZ= -35.6013 YYZZ= -13.2305 XXYZ= 0.0022 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.503175784077D+01 E-N=-3.990642205527D+02 KE= 1.155884222118D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18472 207.65630 74.09693 69.26669 2 C(13) -0.16269 -182.90020 -65.26334 -61.00894 3 H(1) -0.02194 -98.05930 -34.99000 -32.70906 4 H(1) -0.02147 -95.95602 -34.23949 -32.00748 5 H(1) 0.01482 66.23158 23.63307 22.09248 6 C(13) 0.18455 207.47499 74.03223 69.20621 7 H(1) -0.02192 -97.99729 -34.96787 -32.68838 8 H(1) -0.02145 -95.88843 -34.21537 -31.98494 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367695 -0.365607 0.733302 2 Atom 0.260017 0.218463 -0.478480 3 Atom 0.032170 -0.022620 -0.009550 4 Atom -0.055502 0.067092 -0.011590 5 Atom 0.042080 -0.037895 -0.004185 6 Atom -0.367448 -0.365309 0.732757 7 Atom 0.032221 -0.022678 -0.009543 8 Atom -0.055443 0.067028 -0.011585 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014893 -0.000481 -0.000005 2 Atom 0.000033 0.000015 0.000127 3 Atom 0.063113 0.000011 0.000023 4 Atom -0.003696 -0.000023 0.000010 5 Atom 0.000009 0.000002 -0.000037 6 Atom -0.014924 0.000644 -0.000257 7 Atom -0.063028 -0.000043 0.000036 8 Atom 0.003632 0.000032 0.000013 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3816 -51.205 -18.271 -17.080 0.7314 -0.6819 0.0003 1 C(13) Bbb -0.3517 -47.198 -16.841 -15.743 0.6819 0.7314 0.0003 Bcc 0.7333 98.402 35.112 32.823 -0.0004 0.0000 1.0000 Baa -0.4785 -64.207 -22.911 -21.417 0.0000 -0.0002 1.0000 2 C(13) Bbb 0.2185 29.316 10.461 9.779 -0.0008 1.0000 0.0002 Bcc 0.2600 34.892 12.450 11.639 1.0000 0.0008 0.0000 Baa -0.0640 -34.162 -12.190 -11.395 -0.5486 0.8361 -0.0002 3 H(1) Bbb -0.0096 -5.095 -1.818 -1.700 -0.0003 0.0001 1.0000 Bcc 0.0736 39.257 14.008 13.095 0.8361 0.5486 0.0003 Baa -0.0556 -29.673 -10.588 -9.898 0.9995 0.0301 0.0005 4 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 -0.0005 -0.0002 1.0000 Bcc 0.0672 35.857 12.795 11.961 -0.0301 0.9995 0.0001 Baa -0.0379 -20.219 -7.215 -6.744 -0.0001 1.0000 0.0011 5 H(1) Bbb -0.0042 -2.233 -0.797 -0.745 0.0000 -0.0011 1.0000 Bcc 0.0421 22.452 8.011 7.489 1.0000 0.0001 0.0000 Baa -0.3813 -51.172 -18.260 -17.069 0.7319 0.6814 -0.0003 6 C(13) Bbb -0.3514 -47.157 -16.827 -15.730 -0.6814 0.7319 0.0006 Bcc 0.7328 98.329 35.086 32.799 0.0006 -0.0002 1.0000 Baa -0.0640 -34.134 -12.180 -11.386 0.5480 0.8364 -0.0001 7 H(1) Bbb -0.0095 -5.092 -1.817 -1.698 0.0006 -0.0003 1.0000 Bcc 0.0735 39.225 13.997 13.084 0.8364 -0.5480 -0.0007 Baa -0.0556 -29.639 -10.576 -9.887 0.9996 -0.0296 -0.0007 8 H(1) Bbb -0.0116 -6.181 -2.206 -2.062 0.0007 -0.0002 1.0000 Bcc 0.0671 35.820 12.782 11.948 0.0296 0.9996 0.0002 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|UHF|3-21G|C3H5(2)|JP1713|18-Jan-20 16|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,2|C,1.1746256204,-1.0443659112,-0.0545804254|C,2.5624 883419,-1.0283008989,-0.0131563308|H,0.5998905414,-0.1559985546,0.1191 692871|H,0.6359468779,-1.9498452054,-0.2624868914|H,3.0480116963,-0.09 24177397,0.1992605513|C,3.364572612,-2.1405092001,-0.2291781213|H,4.43 40463273,-2.0756000295,-0.1870716107|H,2.9350917128,-3.1007592005,-0.4 456911788||Version=EM64W-G09RevD.01|State=2-A|HF=-115.8230399|S2=0.974 475|S2-1=0.|S2A=0.75896|RMSD=1.292e-009|RMSF=8.300e-005|Dipole=0.00517 55,0.0100833,0.0018669|Quadrupole=1.127994,1.0231707,-2.1511647,0.0113 45,0.0946734,0.7103767|PG=C01 [X(C3H5)]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:39:37 2016.