Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4216. 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. 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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 02-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\al ly_fragmentopt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- ally_fragmentopt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -4.4795 0.81046 -0.64466 H -3.90474 -0.03621 -0.95724 H -5.54711 0.74857 -0.60872 C -3.85529 1.96118 -0.29428 H -4.43005 2.80785 0.0183 C -2.31874 2.05025 -0.346 H -1.8259 2.95881 -0.06936 H -1.74398 1.20358 -0.65858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -180.0 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 -4.479503 0.810456 -0.644657 2 1 0 -3.904744 -0.036211 -0.957239 3 1 0 -5.547107 0.748568 -0.608720 4 6 0 -3.855294 1.961179 -0.294276 5 1 0 -4.430053 2.807846 0.018303 6 6 0 -2.318742 2.050250 -0.345998 7 1 0 -1.825897 2.958805 -0.069355 8 1 0 -1.743983 1.203583 -0.658578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.462370 3.752342 4.361590 2.272510 2.610000 8 H 2.763659 2.509019 3.830571 2.272510 3.201062 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 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 1.216974 -0.245907 0.000000 2 1 0 1.154199 -1.314064 0.000002 3 1 0 2.173412 0.233807 0.000000 4 6 0 0.085111 0.499380 0.000000 5 1 0 0.147885 1.567537 0.000001 6 6 0 -1.291445 -0.191050 0.000000 7 1 0 -2.185109 0.397393 0.000000 8 1 0 -1.354220 -1.259207 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6360478 9.9761270 8.3066172 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 63.6707385174 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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) = -115.810313032 A.U. after 16 cycles NFock= 16 Conv=0.84D-08 -V/T= 2.0035 = 0.0000 = 0.0000 = 0.5000 = 0.9963 S= 0.6164 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9963, after 0.7621 ********************************************************************** 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 -- -11.18513 -11.17468 -11.16907 -1.05745 -0.93570 Alpha occ. eigenvalues -- -0.75880 -0.65029 -0.59422 -0.54314 -0.50356 Alpha occ. eigenvalues -- -0.44789 -0.34157 Alpha virt. eigenvalues -- 0.22150 0.28325 0.30755 0.32493 0.37149 Alpha virt. eigenvalues -- 0.38241 0.49911 0.56451 0.85841 0.94120 Alpha virt. eigenvalues -- 0.94462 0.96990 1.00261 1.09151 1.11888 Alpha virt. eigenvalues -- 1.13525 1.31333 1.35198 1.37228 1.40812 Alpha virt. eigenvalues -- 1.53891 1.60879 1.73835 1.81467 2.05923 Beta occ. eigenvalues -- -11.19068 -11.16184 -11.15220 -1.04511 -0.85353 Beta occ. eigenvalues -- -0.75352 -0.64151 -0.58360 -0.53570 -0.49621 Beta occ. eigenvalues -- -0.40091 Beta virt. eigenvalues -- 0.13665 0.25427 0.29255 0.31422 0.34476 Beta virt. eigenvalues -- 0.37702 0.39059 0.50072 0.56817 0.86352 Beta virt. eigenvalues -- 0.94373 0.98383 1.00438 1.09759 1.10208 Beta virt. eigenvalues -- 1.11347 1.14037 1.31677 1.36104 1.37780 Beta virt. eigenvalues -- 1.41340 1.54346 1.61066 1.74928 1.85537 Beta virt. eigenvalues -- 2.05481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327716 0.397126 0.392278 0.406276 -0.040941 -0.086177 2 H 0.397126 0.457927 -0.017431 -0.052910 0.001901 -0.000578 3 H 0.392278 -0.017431 0.461224 -0.050622 -0.001175 0.002255 4 C 0.406276 -0.052910 -0.050622 5.292577 0.397563 0.366483 5 H -0.040941 0.001901 -0.001175 0.397563 0.437259 -0.024081 6 C -0.086177 -0.000578 0.002255 0.366483 -0.024081 5.372801 7 H 0.001942 0.000057 -0.000037 -0.037694 0.000048 0.378093 8 H 0.002484 0.001477 -0.000002 -0.040880 0.000987 0.383012 7 8 1 C 0.001942 0.002484 2 H 0.000057 0.001477 3 H -0.000037 -0.000002 4 C -0.037694 -0.040880 5 H 0.000048 0.000987 6 C 0.378093 0.383012 7 H 0.469457 -0.021156 8 H -0.021156 0.464441 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.001878 -0.016597 -0.016308 0.002489 -0.003845 -0.025994 2 H -0.016597 -0.062946 0.001959 0.003112 -0.000008 -0.000175 3 H -0.016308 0.001959 -0.066050 0.003561 0.000208 0.000032 4 C 0.002489 0.003112 0.003561 -0.917536 0.015757 -0.010971 5 H -0.003845 -0.000008 0.000208 0.015757 0.050460 -0.003400 6 C -0.025994 -0.000175 0.000032 -0.010971 -0.003400 1.333552 7 H -0.000009 -0.000015 0.000004 0.002995 0.000125 -0.022186 8 H 0.000347 -0.000040 -0.000010 0.002405 -0.000009 -0.022733 7 8 1 C -0.000009 0.000347 2 H -0.000015 -0.000040 3 H 0.000004 -0.000010 4 C 0.002995 0.002405 5 H 0.000125 -0.000009 6 C -0.022186 -0.022733 7 H -0.084301 0.003026 8 H 0.003026 -0.082502 Mulliken charges and spin densities: 1 2 1 C -0.400705 0.941961 2 H 0.212430 -0.074708 3 H 0.213509 -0.076604 4 C -0.280794 -0.898188 5 H 0.228440 0.059290 6 C -0.391807 1.248126 7 H 0.209290 -0.100361 8 H 0.209636 -0.099516 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.025235 0.790649 4 C -0.052354 -0.838898 6 C 0.027119 1.048249 Electronic spatial extent (au): = 184.7468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0074 Y= 0.0332 Z= 0.0000 Tot= 0.0340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8759 YY= -17.4757 ZZ= -22.5326 XY= 0.1605 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4188 YY= 1.8190 ZZ= -3.2378 XY= 0.1605 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2093 YYY= -0.3694 ZZZ= 0.0000 XYY= -0.0211 XXY= 1.0548 XXZ= 0.0000 XZZ= 0.1137 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.1291 YYYY= -47.0430 ZZZZ= -23.5619 XXXY= -0.1615 XXXZ= 0.0000 YYYX= 0.7365 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.2030 XXZZ= -36.7211 YYZZ= -13.7285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0168 N-N= 6.367073851739D+01 E-N=-3.961893614051D+02 KE= 1.154035767881D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.15806 177.68430 63.40217 59.26910 2 H(1) -0.01894 -84.66956 -30.21220 -28.24272 3 H(1) -0.01939 -86.68906 -30.93281 -28.91636 4 C(13) -0.17775 -199.83006 -71.30433 -66.65613 5 H(1) 0.01499 67.02024 23.91449 22.35555 6 C(13) 0.22951 258.01387 92.06576 86.06416 7 H(1) -0.02500 -111.73804 -39.87091 -37.27180 8 H(1) -0.02484 -111.04962 -39.62527 -37.04217 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.310560 -0.317673 0.628233 2 Atom -0.043215 0.053448 -0.010234 3 Atom 0.033271 -0.025748 -0.007523 4 Atom 0.243513 0.239336 -0.482849 5 Atom 0.043315 -0.041462 -0.001853 6 Atom -0.412372 -0.428539 0.840911 7 Atom 0.032933 -0.020236 -0.012697 8 Atom -0.067399 0.081762 -0.014363 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.017774 0.000000 0.000001 2 Atom 0.010013 0.000000 0.000000 3 Atom 0.051971 0.000000 0.000000 4 Atom -0.018847 0.000000 0.000000 5 Atom -0.003243 0.000000 0.000000 6 Atom -0.000784 0.000000 -0.000001 7 Atom -0.076530 0.000000 0.000000 8 Atom 0.005236 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3322 -44.584 -15.909 -14.872 -0.6340 0.7734 0.0000 1 C(13) Bbb -0.2960 -39.719 -14.173 -13.249 0.7734 0.6340 0.0000 Bcc 0.6282 84.303 30.081 28.120 0.0000 0.0000 1.0000 Baa -0.0442 -23.605 -8.423 -7.874 0.9948 -0.1020 0.0000 2 H(1) Bbb -0.0102 -5.460 -1.948 -1.821 0.0000 0.0000 1.0000 Bcc 0.0545 29.065 10.371 9.695 0.1020 0.9948 0.0000 Baa -0.0560 -29.881 -10.662 -9.967 -0.5031 0.8642 0.0000 3 H(1) Bbb -0.0075 -4.014 -1.432 -1.339 0.0000 0.0000 1.0000 Bcc 0.0635 33.894 12.094 11.306 0.8642 0.5031 0.0000 Baa -0.4828 -64.794 -23.120 -21.613 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2225 29.852 10.652 9.958 0.6670 0.7450 0.0000 Bcc 0.2604 34.941 12.468 11.655 0.7450 -0.6670 0.0000 Baa -0.0416 -22.188 -7.917 -7.401 0.0382 0.9993 0.0000 5 H(1) Bbb -0.0019 -0.989 -0.353 -0.330 0.0000 0.0000 1.0000 Bcc 0.0434 23.177 8.270 7.731 0.9993 -0.0382 0.0000 Baa -0.4286 -57.511 -20.521 -19.184 0.0483 0.9988 0.0000 6 C(13) Bbb -0.4123 -55.331 -19.744 -18.457 0.9988 -0.0483 0.0000 Bcc 0.8409 112.842 40.265 37.640 0.0000 0.0000 1.0000 Baa -0.0747 -39.839 -14.216 -13.289 0.5796 0.8149 0.0000 7 H(1) Bbb -0.0127 -6.774 -2.417 -2.260 0.0000 0.0000 1.0000 Bcc 0.0874 46.613 16.633 15.549 0.8149 -0.5796 0.0000 Baa -0.0676 -36.059 -12.867 -12.028 0.9994 -0.0350 0.0000 8 H(1) Bbb -0.0144 -7.664 -2.735 -2.556 0.0000 0.0000 1.0000 Bcc 0.0819 43.722 15.601 14.584 0.0350 0.9994 0.0000 --------------------------------------------------------------------------------- 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 -0.004056651 0.001106842 0.000583552 2 1 -0.003133033 -0.004277222 -0.001259186 3 1 -0.001872684 -0.005226185 -0.001642260 4 6 0.074525818 -0.000197248 -0.004013896 5 1 0.003772600 0.004279795 0.001226321 6 6 -0.070179820 0.005468101 0.005540037 7 1 0.001362523 0.000627716 0.000136988 8 1 -0.000418753 -0.001781800 -0.000571556 ------------------------------------------------------------------- Cartesian Forces: Max 0.074525818 RMS 0.021092338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069002972 RMS 0.014751258 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 0.00237 0.01459 0.02681 0.02681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 RFO step: Lambda=-1.75152894D-02 EMin= 2.36824065D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05621930 RMS(Int)= 0.00590784 Iteration 2 RMS(Cart)= 0.00807143 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000820 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 2.02201 0.00207 0.00000 0.00531 0.00531 2.02732 R2 2.02201 0.00212 0.00000 0.00543 0.00543 2.02743 R3 2.56096 0.01190 0.00000 0.02138 0.02138 2.58233 R4 2.02201 0.00172 0.00000 0.00441 0.00441 2.02641 R5 2.91018 -0.06900 0.00000 -0.22795 -0.22795 2.68222 R6 2.02201 0.00120 0.00000 0.00307 0.00307 2.02508 R7 2.02201 0.00135 0.00000 0.00347 0.00347 2.02548 A1 2.09440 -0.00703 0.00000 -0.03960 -0.03960 2.05479 A2 2.09440 0.00316 0.00000 0.01782 0.01782 2.11222 A3 2.09440 0.00387 0.00000 0.02178 0.02178 2.11618 A4 2.09440 0.00054 0.00000 0.01032 0.01032 2.10471 A5 2.09440 0.01019 0.00000 0.04289 0.04289 2.13728 A6 2.09440 -0.01073 0.00000 -0.05321 -0.05321 2.04119 A7 2.09440 0.00215 0.00000 0.01212 0.01212 2.10651 A8 2.09440 -0.00245 0.00000 -0.01380 -0.01380 2.08059 A9 2.09440 0.00030 0.00000 0.00169 0.00169 2.09608 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069003 0.000450 NO RMS Force 0.014751 0.000300 NO Maximum Displacement 0.176489 0.001800 NO RMS Displacement 0.062425 0.001200 NO Predicted change in Energy=-9.283070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.456040 0.808401 -0.646585 2 1 0 -3.920570 -0.064664 -0.965881 3 1 0 -5.526731 0.751373 -0.608865 4 6 0 -3.794482 1.952850 -0.300274 5 1 0 -4.336659 2.821578 0.017931 6 6 0 -2.379487 2.056657 -0.340645 7 1 0 -1.889737 2.968418 -0.062770 8 1 0 -1.801617 1.209863 -0.653433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072809 0.000000 3 H 1.072872 1.836608 0.000000 4 C 1.366512 2.128214 2.130601 0.000000 5 H 2.123374 3.077565 2.468784 1.072333 0.000000 6 C 2.442092 2.695526 3.417726 1.419372 2.131713 7 H 3.404765 3.760250 4.294325 2.171598 2.452651 8 H 2.684619 2.492390 3.753488 2.155983 3.078115 6 7 8 6 C 0.000000 7 H 1.071624 0.000000 8 H 1.071835 1.857192 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 1.211358 -0.205749 0.000000 2 1 0 1.241047 -1.278148 0.000001 3 1 0 2.146823 0.319569 0.000000 4 6 0 0.021246 0.465808 0.000000 5 1 0 -0.000386 1.537923 0.000000 6 6 0 -1.230732 -0.202895 0.000000 7 1 0 -2.147378 0.352206 0.000000 8 1 0 -1.251340 -1.274533 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.2087186 10.4821743 8.7570300 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 65.0564330189 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= 1.09D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ally_fragmentopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.000000 0.000000 -0.018467 Ang= -2.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9845 S= 0.6111 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 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) = -115.821860803 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9751 S= 0.6069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9751, after 0.7591 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 -0.011365610 -0.007035209 -0.001742206 2 1 -0.000350053 -0.000872968 -0.000272329 3 1 0.000166692 -0.001413716 -0.000479927 4 6 0.030135385 0.009327887 0.001511809 5 1 -0.003625699 -0.000217636 0.000119567 6 6 -0.021505907 0.000280192 0.001232678 7 1 0.002524290 -0.001318625 -0.000573131 8 1 0.004020900 0.001250075 0.000203539 ------------------------------------------------------------------- Cartesian Forces: Max 0.030135385 RMS 0.008381226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014923652 RMS 0.004759336 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= -1.15D-02 DEPred=-9.28D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 5.0454D-01 7.3482D-01 Trust test= 1.24D+00 RLast= 2.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01502 0.02681 0.02681 Eigenvalues --- 0.15035 0.16000 0.16000 0.16000 0.16550 Eigenvalues --- 0.20275 0.26060 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37283 0.54199 RFO step: Lambda=-1.28757349D-03 EMin= 2.36824065D-03 Quartic linear search produced a step of 0.19912. Iteration 1 RMS(Cart)= 0.02427073 RMS(Int)= 0.00036207 Iteration 2 RMS(Cart)= 0.00038326 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02732 0.00062 0.00106 0.00100 0.00205 2.02937 R2 2.02743 -0.00011 0.00108 -0.00135 -0.00027 2.02716 R3 2.58233 0.01403 0.00426 0.02758 0.03184 2.61417 R4 2.02641 0.00169 0.00088 0.00461 0.00549 2.03191 R5 2.68222 -0.01492 -0.04539 -0.01569 -0.06108 2.62114 R6 2.02508 -0.00012 0.00061 -0.00094 -0.00033 2.02474 R7 2.02548 0.00112 0.00069 0.00295 0.00364 2.02912 A1 2.05479 -0.00153 -0.00789 -0.00061 -0.00850 2.04629 A2 2.11222 0.00002 0.00355 -0.00472 -0.00117 2.11105 A3 2.11618 0.00151 0.00434 0.00533 0.00967 2.12584 A4 2.10471 -0.00636 0.00205 -0.04470 -0.04264 2.06207 A5 2.13728 0.00620 0.00854 0.02374 0.03228 2.16956 A6 2.04119 0.00016 -0.01059 0.02096 0.01036 2.05155 A7 2.10651 0.00117 0.00241 0.00545 0.00786 2.11438 A8 2.08059 0.00353 -0.00275 0.02997 0.02722 2.10781 A9 2.09608 -0.00470 0.00034 -0.03541 -0.03508 2.06100 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.014924 0.000450 NO RMS Force 0.004759 0.000300 NO Maximum Displacement 0.055224 0.001800 NO RMS Displacement 0.024266 0.001200 NO Predicted change in Energy=-1.236315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.465209 0.803476 -0.647740 2 1 0 -3.949794 -0.081803 -0.970044 3 1 0 -5.536228 0.760215 -0.605416 4 6 0 -3.767640 1.947412 -0.303507 5 1 0 -4.329190 2.808002 0.013012 6 6 0 -2.385687 2.060766 -0.338948 7 1 0 -1.897178 2.972925 -0.060874 8 1 0 -1.774398 1.233483 -0.647003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073895 0.000000 3 H 1.072728 1.832681 0.000000 4 C 1.383361 2.143633 2.151392 0.000000 5 H 2.114999 3.075925 2.456182 1.075238 0.000000 6 C 2.449601 2.726778 3.418823 1.387048 2.111739 7 H 3.412580 3.790935 4.293635 2.146900 2.438717 8 H 2.724953 2.562553 3.791711 2.144924 3.072733 6 7 8 6 C 0.000000 7 H 1.071448 0.000000 8 H 1.073764 1.839641 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 1.224131 -0.196798 0.000000 2 1 0 1.282640 -1.269099 0.000001 3 1 0 2.149685 0.345508 0.000000 4 6 0 0.000786 0.449044 0.000000 5 1 0 -0.005160 1.524266 0.000000 6 6 0 -1.225468 -0.199187 0.000000 7 1 0 -2.143944 0.352539 0.000001 8 1 0 -1.279912 -1.271569 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9445074 10.3982996 8.7435706 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 65.1436397662 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= 1.10D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ally_fragmentopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002629 Ang= -0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9732 S= 0.6060 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 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) = -115.822996372 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.9711 S= 0.6050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9711, after 0.7587 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 -0.002263466 -0.003695067 -0.001111465 2 1 -0.000013371 -0.000251400 -0.000083005 3 1 0.000362300 0.000489758 0.000144030 4 6 0.000140452 0.003576091 0.001184165 5 1 -0.000774794 -0.000040777 0.000027496 6 6 0.000406524 -0.000618556 -0.000227659 7 1 0.001130761 -0.000011960 -0.000063878 8 1 0.001011595 0.000551910 0.000130315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003695067 RMS 0.001266802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004085246 RMS 0.001097156 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 1 2 3 DE= -1.14D-03 DEPred=-1.24D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 9.98D-02 DXNew= 8.4853D-01 2.9941D-01 Trust test= 9.19D-01 RLast= 9.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01466 0.02681 0.02681 Eigenvalues --- 0.14189 0.16000 0.16000 0.16159 0.16181 Eigenvalues --- 0.21810 0.33972 0.37190 0.37230 0.37230 Eigenvalues --- 0.37255 0.37479 0.51049 RFO step: Lambda=-7.66237637D-05 EMin= 2.36824065D-03 Quartic linear search produced a step of 0.04131. Iteration 1 RMS(Cart)= 0.00635341 RMS(Int)= 0.00001234 Iteration 2 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 3 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 2.02937 0.00023 0.00008 0.00065 0.00073 2.03010 R2 2.02716 -0.00038 -0.00001 -0.00092 -0.00093 2.02623 R3 2.61417 0.00409 0.00132 0.00722 0.00853 2.62271 R4 2.03191 0.00038 0.00023 0.00097 0.00119 2.03310 R5 2.62114 0.00254 -0.00252 0.00676 0.00424 2.62538 R6 2.02474 0.00049 -0.00001 0.00138 0.00137 2.02611 R7 2.02912 0.00011 0.00015 0.00027 0.00042 2.02954 A1 2.04629 0.00024 -0.00035 0.00115 0.00080 2.04709 A2 2.11105 0.00053 -0.00005 0.00363 0.00358 2.11463 A3 2.12584 -0.00077 0.00040 -0.00478 -0.00438 2.12147 A4 2.06207 -0.00074 -0.00176 -0.00330 -0.00506 2.05701 A5 2.16956 0.00011 0.00133 0.00036 0.00170 2.17126 A6 2.05155 0.00063 0.00043 0.00293 0.00336 2.05491 A7 2.11438 0.00060 0.00032 0.00375 0.00407 2.11845 A8 2.10781 0.00087 0.00112 0.00454 0.00566 2.11347 A9 2.06100 -0.00147 -0.00145 -0.00829 -0.00974 2.05127 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.004085 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.015742 0.001800 NO RMS Displacement 0.006353 0.001200 NO Predicted change in Energy=-4.046726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.468091 0.800329 -0.648636 2 1 0 -3.956465 -0.087393 -0.971552 3 1 0 -5.538743 0.762187 -0.604625 4 6 0 -3.767480 1.947586 -0.303459 5 1 0 -4.333401 2.806249 0.012650 6 6 0 -2.383393 2.062513 -0.338488 7 1 0 -1.891682 2.973929 -0.060828 8 1 0 -1.766068 1.239074 -0.645583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074284 0.000000 3 H 1.072235 1.833037 0.000000 4 C 1.387876 2.150163 2.152497 0.000000 5 H 2.116402 3.079594 2.451952 1.075869 0.000000 6 C 2.456677 2.738142 3.423143 1.389292 2.116358 7 H 3.421686 3.803214 4.299834 2.151945 2.448572 8 H 2.737414 2.581397 3.802917 2.150509 3.079043 6 7 8 6 C 0.000000 7 H 1.072173 0.000000 8 H 1.073988 1.835059 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 1.228061 -0.197987 0.000000 2 1 0 1.291010 -1.270424 -0.000001 3 1 0 2.150513 0.348612 -0.000001 4 6 0 0.000372 0.449300 0.000001 5 1 0 -0.000715 1.525169 0.000000 6 6 0 -1.228617 -0.198556 0.000000 7 1 0 -2.149320 0.350861 -0.000003 8 1 0 -1.290387 -1.270766 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8817600 10.3378909 8.6992439 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 65.0166143429 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ally_fragmentopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000154 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9721 S= 0.6055 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) = -115.823037808 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, 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 0.000119640 -0.000852074 -0.000290313 2 1 0.000073936 0.000236897 0.000075013 3 1 -0.000027585 0.000313019 0.000105751 4 6 0.000314767 0.000831789 0.000260552 5 1 -0.000007399 -0.000196484 -0.000065072 6 6 -0.000625143 -0.000412539 -0.000104228 7 1 0.000079411 -0.000001160 -0.000004705 8 1 0.000072374 0.000080551 0.000023001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852074 RMS 0.000322357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496978 RMS 0.000192032 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.14D-05 DEPred=-4.05D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 8.4853D-01 5.2949D-02 Trust test= 1.02D+00 RLast= 1.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01460 0.02681 0.02681 Eigenvalues --- 0.12294 0.16000 0.16003 0.16166 0.16390 Eigenvalues --- 0.22467 0.33681 0.37177 0.37225 0.37230 Eigenvalues --- 0.37260 0.38151 0.52342 RFO step: Lambda=-4.41080202D-06 EMin= 2.36824065D-03 Quartic linear search produced a step of 0.03336. Iteration 1 RMS(Cart)= 0.00114935 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 -0.00018 0.00002 -0.00048 -0.00045 2.02965 R2 2.02623 0.00002 -0.00003 0.00003 0.00000 2.02623 R3 2.62271 0.00019 0.00028 0.00082 0.00110 2.62381 R4 2.03310 -0.00017 0.00004 -0.00042 -0.00038 2.03272 R5 2.62538 -0.00050 0.00014 -0.00198 -0.00184 2.62354 R6 2.02611 0.00003 0.00005 0.00014 0.00018 2.02630 R7 2.02954 -0.00003 0.00001 -0.00004 -0.00003 2.02952 A1 2.04709 0.00035 0.00003 0.00227 0.00230 2.04939 A2 2.11463 -0.00002 0.00012 -0.00006 0.00006 2.11468 A3 2.12147 -0.00032 -0.00015 -0.00221 -0.00235 2.11911 A4 2.05701 0.00009 -0.00017 -0.00018 -0.00035 2.05666 A5 2.17126 -0.00041 0.00006 -0.00175 -0.00170 2.16957 A6 2.05491 0.00032 0.00011 0.00193 0.00205 2.05696 A7 2.11845 0.00002 0.00014 0.00032 0.00046 2.11891 A8 2.11347 0.00010 0.00019 0.00096 0.00115 2.11462 A9 2.05127 -0.00012 -0.00032 -0.00129 -0.00161 2.04965 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.002526 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-2.245538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.467423 0.799975 -0.648791 2 1 0 -3.955129 -0.087131 -0.971539 3 1 0 -5.538105 0.763327 -0.604285 4 6 0 -3.767577 1.948284 -0.303214 5 1 0 -4.334521 2.806107 0.012670 6 6 0 -2.384383 2.062067 -0.338573 7 1 0 -1.891421 2.973000 -0.061172 8 1 0 -1.766766 1.238846 -0.645615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074043 0.000000 3 H 1.072233 1.834112 0.000000 4 C 1.388460 2.150523 2.151636 0.000000 5 H 2.116544 3.079518 2.449938 1.075671 0.000000 6 C 2.455232 2.736227 3.421007 1.388317 2.116603 7 H 3.420982 3.801586 4.298364 2.151416 2.449907 8 H 2.736086 2.579413 3.801424 2.150300 3.079451 6 7 8 6 C 0.000000 7 H 1.072270 0.000000 8 H 1.073973 1.834231 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 1.227633 -0.198534 0.000002 2 1 0 1.289820 -1.270776 0.000003 3 1 0 2.149208 0.349539 0.000004 4 6 0 -0.000083 0.449950 -0.000002 5 1 0 0.000016 1.525621 -0.000003 6 6 0 -1.227599 -0.198609 -0.000004 7 1 0 -2.149156 0.349565 0.000026 8 1 0 -1.289593 -1.270792 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8105611 10.3493487 8.7055616 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 65.0290553954 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ally_fragmentopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6066 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) = -115.823039971 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 -0.000061911 -0.000162796 -0.000050628 2 1 0.000038348 0.000089789 0.000027901 3 1 -0.000033657 0.000026393 0.000010605 4 6 -0.000149042 0.000036326 0.000020223 5 1 0.000051515 -0.000046991 -0.000018591 6 6 0.000205094 0.000072614 0.000011545 7 1 0.000005894 0.000002977 0.000001725 8 1 -0.000056241 -0.000018311 -0.000002780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205094 RMS 0.000072262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158604 RMS 0.000051564 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.16D-06 DEPred=-2.25D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-03 DXNew= 8.4853D-01 1.5631D-02 Trust test= 9.63D-01 RLast= 5.21D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01459 0.02681 0.02681 Eigenvalues --- 0.12588 0.15456 0.16002 0.16241 0.16874 Eigenvalues --- 0.21539 0.35066 0.36676 0.37228 0.37242 Eigenvalues --- 0.37274 0.37673 0.52464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.23454400D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96361 0.03639 Iteration 1 RMS(Cart)= 0.00036602 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 -0.00006 0.00002 -0.00021 -0.00019 2.02945 R2 2.02623 0.00003 0.00000 0.00009 0.00009 2.02632 R3 2.62381 0.00007 -0.00004 0.00014 0.00010 2.62391 R4 2.03272 -0.00007 0.00001 -0.00022 -0.00021 2.03251 R5 2.62354 0.00016 0.00007 0.00037 0.00043 2.62397 R6 2.02630 0.00001 -0.00001 0.00002 0.00002 2.02631 R7 2.02952 -0.00002 0.00000 -0.00005 -0.00005 2.02946 A1 2.04939 0.00007 -0.00008 0.00062 0.00053 2.04992 A2 2.11468 -0.00009 0.00000 -0.00053 -0.00053 2.11415 A3 2.11911 0.00001 0.00009 -0.00009 0.00000 2.11911 A4 2.05666 0.00002 0.00001 0.00018 0.00019 2.05685 A5 2.16957 -0.00001 0.00006 -0.00022 -0.00016 2.16941 A6 2.05696 -0.00001 -0.00007 0.00004 -0.00003 2.05693 A7 2.11891 0.00004 -0.00002 0.00027 0.00026 2.11917 A8 2.11462 -0.00008 -0.00004 -0.00044 -0.00048 2.11414 A9 2.04965 0.00004 0.00006 0.00017 0.00023 2.04988 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14156 0.00000 0.00000 0.00035 0.00035 -3.14128 D6 0.00000 0.00000 0.00000 -0.00011 -0.00011 -0.00011 D7 -0.00004 0.00000 0.00000 0.00034 0.00034 0.00031 D8 -3.14159 0.00000 0.00000 -0.00012 -0.00012 3.14148 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-1.280031D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0722 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3885 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0757 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.3883 -DE/DX = 0.0002 ! ! 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) 117.4213 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 121.1624 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 121.4163 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8379 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.307 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8551 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.4045 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.159 -DE/DX = -0.0001 ! ! A9 A(7,6,8) 117.4365 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -180.0021 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0001 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.002 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.467423 0.799975 -0.648791 2 1 0 -3.955129 -0.087131 -0.971539 3 1 0 -5.538105 0.763327 -0.604285 4 6 0 -3.767577 1.948284 -0.303214 5 1 0 -4.334521 2.806107 0.012670 6 6 0 -2.384383 2.062067 -0.338573 7 1 0 -1.891421 2.973000 -0.061172 8 1 0 -1.766766 1.238846 -0.645615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074043 0.000000 3 H 1.072233 1.834112 0.000000 4 C 1.388460 2.150523 2.151636 0.000000 5 H 2.116544 3.079518 2.449938 1.075671 0.000000 6 C 2.455232 2.736227 3.421007 1.388317 2.116603 7 H 3.420982 3.801586 4.298364 2.151416 2.449907 8 H 2.736086 2.579413 3.801424 2.150300 3.079451 6 7 8 6 C 0.000000 7 H 1.072270 0.000000 8 H 1.073973 1.834231 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 1.227633 -0.198534 0.000002 2 1 0 1.289820 -1.270776 0.000003 3 1 0 2.149208 0.349539 0.000004 4 6 0 -0.000083 0.449950 -0.000002 5 1 0 0.000016 1.525621 -0.000003 6 6 0 -1.227599 -0.198609 -0.000004 7 1 0 -2.149156 0.349565 0.000026 8 1 0 -1.289593 -1.270792 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8105611 10.3493487 8.7055616 ********************************************************************** 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 -- -11.17295 -11.17268 -11.16513 -1.07198 -0.94490 Alpha occ. eigenvalues -- -0.75874 -0.65681 -0.60327 -0.53997 -0.50759 Alpha occ. eigenvalues -- -0.46079 -0.33664 Alpha virt. eigenvalues -- 0.23155 0.28172 0.30867 0.32951 0.37778 Alpha virt. eigenvalues -- 0.39124 0.53010 0.58442 0.87929 0.90294 Alpha virt. eigenvalues -- 0.94266 1.00442 1.02674 1.08357 1.12329 Alpha virt. eigenvalues -- 1.12847 1.30904 1.34485 1.38282 1.41033 Alpha virt. eigenvalues -- 1.56101 1.60753 1.73847 1.82612 2.07162 Beta occ. eigenvalues -- -11.18024 -11.15334 -11.15308 -1.05748 -0.86921 Beta occ. eigenvalues -- -0.74871 -0.64757 -0.59277 -0.52850 -0.50410 Beta occ. eigenvalues -- -0.40721 Beta virt. eigenvalues -- 0.13004 0.27096 0.28818 0.31857 0.34892 Beta virt. eigenvalues -- 0.38795 0.39235 0.53167 0.59069 0.88554 Beta virt. eigenvalues -- 0.90773 1.00467 1.03569 1.09293 1.10782 Beta virt. eigenvalues -- 1.11226 1.13332 1.31475 1.35474 1.38387 Beta virt. eigenvalues -- 1.41730 1.56659 1.61110 1.74683 1.86434 Beta virt. eigenvalues -- 2.06948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343578 0.392775 0.389378 0.386983 -0.036130 -0.089429 2 H 0.392775 0.465856 -0.020289 -0.051582 0.001808 0.001489 3 H 0.389378 -0.020289 0.463770 -0.045929 -0.001184 0.002234 4 C 0.386983 -0.051582 -0.045929 5.309618 0.398708 0.387026 5 H -0.036130 0.001808 -0.001184 0.398708 0.444028 -0.036114 6 C -0.089429 0.001489 0.002234 0.387026 -0.036114 5.343508 7 H 0.002235 0.000019 -0.000044 -0.045957 -0.001186 0.389392 8 H 0.001487 0.001590 0.000019 -0.051599 0.001808 0.392803 7 8 1 C 0.002235 0.001487 2 H 0.000019 0.001590 3 H -0.000044 0.000019 4 C -0.045957 -0.051599 5 H -0.001186 0.001808 6 C 0.389392 0.392803 7 H 0.463765 -0.020270 8 H -0.020270 0.465790 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159809 -0.018438 -0.018096 -0.008413 -0.004159 -0.030230 2 H -0.018438 -0.072387 0.002518 0.002698 -0.000001 0.000024 3 H -0.018096 0.002518 -0.074778 0.002570 0.000210 -0.000020 4 C -0.008413 0.002698 0.002570 -0.881289 0.015423 -0.008408 5 H -0.004159 -0.000001 0.000210 0.015423 0.050412 -0.004156 6 C -0.030230 0.000024 -0.000020 -0.008408 -0.004156 1.159530 7 H -0.000020 -0.000010 0.000005 0.002573 0.000210 -0.018090 8 H 0.000024 -0.000068 -0.000010 0.002698 -0.000001 -0.018434 7 8 1 C -0.000020 0.000024 2 H -0.000010 -0.000068 3 H 0.000005 -0.000010 4 C 0.002573 0.002698 5 H 0.000210 -0.000001 6 C -0.018090 -0.018434 7 H -0.074766 0.002515 8 H 0.002515 -0.072363 Mulliken charges and spin densities: 1 2 1 C -0.390877 1.080478 2 H 0.208333 -0.085664 3 H 0.212044 -0.087600 4 C -0.287269 -0.872148 5 H 0.228262 0.057940 6 C -0.390909 1.080217 7 H 0.212046 -0.087583 8 H 0.208372 -0.085640 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.029499 0.907214 4 C -0.059007 -0.814208 6 C 0.029508 0.906994 Electronic spatial extent (au): = 179.1676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0291 Z= 0.0000 Tot= 0.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7680 YY= -17.6632 ZZ= -22.3672 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4981 YY= 1.6029 ZZ= -3.1011 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.4366 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.9574 XXZ= 0.0002 XZZ= -0.0001 YZZ= 0.0199 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9691 YYYY= -45.4701 ZZZZ= -23.3124 XXXY= -0.0013 XXXZ= -0.0003 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -34.6688 XXZZ= -35.6050 YYZZ= -13.2315 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 6.502905539544D+01 E-N=-3.990584122673D+02 KE= 1.155878784345D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18468 207.61275 74.08139 69.25216 2 H(1) -0.02146 -95.94270 -34.23474 -32.00304 3 H(1) -0.02193 -98.03068 -34.97978 -32.69952 4 C(13) -0.16271 -182.92127 -65.27086 -61.01597 5 H(1) 0.01482 66.25019 23.63972 22.09869 6 C(13) 0.18462 207.54479 74.05714 69.22949 7 H(1) -0.02193 -98.01289 -34.97344 -32.69358 8 H(1) -0.02146 -95.91937 -34.22642 -31.99526 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367619 -0.365510 0.733130 2 Atom -0.055471 0.067066 -0.011595 3 Atom 0.032153 -0.022608 -0.009545 4 Atom 0.260028 0.218480 -0.478508 5 Atom 0.042072 -0.037896 -0.004176 6 Atom -0.367510 -0.365433 0.732944 7 Atom 0.032128 -0.022585 -0.009543 8 Atom -0.055458 0.067047 -0.011589 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014934 -0.000005 0.000002 2 Atom -0.003789 0.000000 0.000000 3 Atom 0.063104 0.000000 0.000000 4 Atom 0.000024 0.000001 0.000000 5 Atom -0.000015 0.000000 0.000000 6 Atom -0.014942 0.000017 -0.000009 7 Atom -0.063094 -0.000002 0.000001 8 Atom 0.003763 0.000001 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.199 -18.269 -17.078 0.7316 -0.6817 0.0000 1 C(13) Bbb -0.3516 -47.180 -16.835 -15.738 0.6817 0.7316 0.0000 Bcc 0.7331 98.379 35.104 32.816 0.0000 0.0000 1.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9995 0.0309 0.0000 2 H(1) Bbb -0.0116 -6.187 -2.208 -2.064 0.0000 0.0000 1.0000 Bcc 0.0672 35.846 12.791 11.957 -0.0309 0.9995 0.0000 Baa -0.0640 -34.156 -12.188 -11.393 -0.5486 0.8361 0.0000 3 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.249 14.005 13.092 0.8361 0.5486 0.0000 Baa -0.4785 -64.211 -22.912 -21.419 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2185 29.318 10.461 9.779 -0.0006 1.0000 0.0000 Bcc 0.2600 34.893 12.451 11.639 1.0000 0.0006 0.0000 Baa -0.0379 -20.220 -7.215 -6.745 0.0002 1.0000 0.0000 5 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.0000 0.0000 1.0000 Bcc 0.0421 22.448 8.010 7.488 1.0000 -0.0002 0.0000 Baa -0.3814 -51.187 -18.265 -17.074 0.7312 0.6822 0.0000 6 C(13) Bbb -0.3515 -47.167 -16.830 -15.733 -0.6822 0.7312 0.0000 Bcc 0.7329 98.354 35.095 32.807 0.0000 0.0000 1.0000 Baa -0.0640 -34.146 -12.184 -11.390 0.5487 0.8360 0.0000 7 H(1) Bbb -0.0095 -5.092 -1.817 -1.698 0.0000 0.0000 1.0000 Bcc 0.0735 39.238 14.001 13.088 0.8360 -0.5487 0.0000 Baa -0.0556 -29.651 -10.580 -9.891 0.9995 -0.0307 0.0000 8 H(1) Bbb -0.0116 -6.183 -2.206 -2.062 0.0000 0.0000 1.0000 Bcc 0.0672 35.835 12.787 11.953 0.0307 0.9995 0.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|UHF|3-21G|C3H5(2)|PW1413|02-Feb-20 16|0||# opt hf/3-21g geom=connectivity||ally_fragmentopt||0,2|C,-4.467 4225278,0.79997529,-0.6487912407|H,-3.9551285283,-0.0871305413,-0.9715 394675|H,-5.5381046547,0.7633267104,-0.6042854591|C,-3.7675773057,1.94 82844768,-0.3032142285|H,-4.3345213246,2.8061067905,0.0126700317|C,-2. 384382767,2.0620668264,-0.3385727715|H,-1.8914208487,2.9730003017,-0.0 611722006|H,-1.7667655531,1.2388458154,-0.6456152238||Version=EM64W-G0 9RevD.01|State=2-A|HF=-115.82304|S2=0.974504|S2-1=0.|S2A=0.758963|RMSD =2.725e-009|RMSF=7.226e-005|Dipole=-0.0060624,0.0091124,0.0033458|Quad rupole=1.1268196,0.8225339,-1.9493535,0.0214765,-0.1747122,1.0412027|P G=C01 [X(C3H5)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 13:09:50 2016.