Entering Link 1 = C:\G03W\l1.exe PID= 2368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Feb-2011 ****************************************** %chk=a_allyl_fragment_for_hf321g.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-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 H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 Variables: B1 1.07 B2 1.4014 B3 1.07 B4 1.07 B5 1.4014 B6 1.07 B7 1.07 A1 120. A2 120.30426 A3 120.30426 A4 120. A5 120.30426 A6 120.30426 D1 8.41 D2 -161.94197 D3 18.05803 D4 -5.71803 D5 -176.07 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) 1.4014 estimate D2E/DX2 ! ! R3 R(1,6) 1.4014 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 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(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.3043 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.3043 estimate D2E/DX2 ! ! A6 A(4,3,5) 118.7005 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.3043 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.3043 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.7005 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 8.41 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -161.942 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -171.59 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 18.058 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 174.282 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 3.93 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -5.718 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -176.07 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 6 0 1.213648 0.000000 -0.700700 4 1 0 2.138156 -0.135110 -0.179231 5 1 0 1.242082 0.286357 -1.731278 6 6 0 -1.213648 0.000000 -0.700700 7 1 0 -1.221628 0.092040 -1.766704 8 1 0 -2.142037 0.063315 -0.172510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 H 2.149905 2.480029 1.070000 0.000000 5 H 2.149905 3.077649 1.070000 1.841041 0.000000 6 C 1.401400 2.146700 2.427296 3.394816 2.678563 7 H 2.149905 3.089941 2.659964 3.722878 2.471615 8 H 2.149905 2.477128 3.397590 4.284795 3.732528 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.841041 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000524 0.486291 0.017960 2 1 0 0.000269 1.554079 0.086738 3 6 0 -1.212935 -0.213723 -0.019708 4 1 0 -2.138375 0.314769 -0.115402 5 1 0 -1.239376 -1.260594 0.199981 6 6 0 1.214316 -0.212196 -0.034451 7 1 0 1.223111 -1.281906 -0.011172 8 1 0 2.142948 0.311417 0.057044 --------------------------------------------------------------------- Rotational constants (GHZ): 51.0561002 10.5890709 8.7959576 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9535935699 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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 of the initial guess is 2-A. of initial guess= 0.7500 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.819024408 A.U. after 15 cycles Convg = 0.9135D-08 -V/T = 2.0021 S**2 = 0.9968 Annihilation of the first spin contaminant: S**2 before annihilation 0.9968, after 0.7604 ********************************************************************** 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 -- -11.17246 -11.17216 -11.16638 -1.07011 -0.94063 Alpha occ. eigenvalues -- -0.75972 -0.65660 -0.59944 -0.53388 -0.52086 Alpha occ. eigenvalues -- -0.45312 -0.33754 Alpha virt. eigenvalues -- 0.22221 0.28585 0.30871 0.33201 0.38211 Alpha virt. eigenvalues -- 0.38909 0.52210 0.56795 0.89194 0.90565 Alpha virt. eigenvalues -- 0.94472 1.00493 1.01894 1.07803 1.11704 Alpha virt. eigenvalues -- 1.13338 1.31092 1.34611 1.38633 1.40581 Alpha virt. eigenvalues -- 1.55722 1.59801 1.71767 1.83646 2.05033 Beta occ. eigenvalues -- -11.18206 -11.15258 -11.15202 -1.05558 -0.86407 Beta occ. eigenvalues -- -0.75198 -0.64622 -0.58877 -0.52264 -0.51573 Beta occ. eigenvalues -- -0.40240 Beta virt. eigenvalues -- 0.13404 0.25716 0.29380 0.31729 0.35187 Beta virt. eigenvalues -- 0.39055 0.39301 0.52341 0.57452 0.89816 Beta virt. eigenvalues -- 0.91058 1.00570 1.02946 1.08407 1.10399 Beta virt. eigenvalues -- 1.11491 1.13507 1.31576 1.35710 1.38810 Beta virt. eigenvalues -- 1.41254 1.56343 1.59928 1.73017 1.87586 Beta virt. eigenvalues -- 2.04647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.325597 0.398250 0.379043 -0.046998 -0.051448 0.385622 2 H 0.398250 0.433768 -0.032560 -0.001022 0.001646 -0.032548 3 C 0.379043 -0.032560 5.359792 0.387708 0.393099 -0.102485 4 H -0.046998 -0.001022 0.387708 0.468230 -0.019845 0.002689 5 H -0.051448 0.001646 0.393099 -0.019845 0.463989 0.000692 6 C 0.385622 -0.032548 -0.102485 0.002689 0.000692 5.353849 7 H -0.051317 0.001611 0.001369 0.000035 0.001647 0.393662 8 H -0.046610 -0.000893 0.002661 -0.000049 0.000032 0.387285 7 8 1 C -0.051317 -0.046610 2 H 0.001611 -0.000893 3 C 0.001369 0.002661 4 H 0.000035 -0.000049 5 H 0.001647 0.000032 6 C 0.393662 0.387285 7 H 0.463304 -0.019592 8 H -0.019592 0.468102 Mulliken atomic charges: 1 1 C -0.292139 2 H 0.231748 3 C -0.388627 4 H 0.209252 5 H 0.210189 6 C -0.388767 7 H 0.209280 8 H 0.209064 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060391 2 H 0.000000 3 C 0.030814 4 H 0.000000 5 H 0.000000 6 C 0.029577 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.914033 0.015939 -0.007426 0.003389 0.003663 -0.005843 2 H 0.015939 0.053148 -0.004240 0.000146 -0.000023 -0.003984 3 C -0.007426 -0.004240 1.189000 -0.018891 -0.019593 -0.033571 4 H 0.003389 0.000146 -0.018891 -0.076655 0.002759 -0.000004 5 H 0.003663 -0.000023 -0.019593 0.002759 -0.076873 0.000266 6 C -0.005843 -0.003984 -0.033571 -0.000004 0.000266 1.163445 7 H 0.003068 -0.000002 0.000215 -0.000015 -0.000044 -0.019197 8 H 0.003291 0.000255 0.000020 0.000005 -0.000017 -0.018767 7 8 1 C 0.003068 0.003291 2 H -0.000002 0.000255 3 C 0.000215 0.000020 4 H -0.000015 0.000005 5 H -0.000044 -0.000017 6 C -0.019197 -0.018767 7 H -0.072293 0.002548 8 H 0.002548 -0.073633 Mulliken atomic spin densities: 1 1 C -0.897951 2 H 0.061239 3 C 1.105512 4 H -0.089266 5 H -0.089862 6 C 1.082344 7 H -0.085720 8 H -0.086298 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 177.9039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0153 Y= 0.0487 Z= 0.2458 Tot= 0.2510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0574 YY= -17.5740 ZZ= -22.3159 XY= -0.0193 XZ= 0.1533 YZ= -0.1627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2584 YY= 1.7418 ZZ= -3.0001 XY= -0.0193 XZ= 0.1533 YZ= -0.1627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.2042 ZZZ= 0.3389 XYY= 0.0315 XXY= 0.9788 XXZ= 0.2850 XZZ= -0.0929 YZZ= -0.0156 YYZ= 0.6688 XYZ= 0.4521 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.9276 YYYY= -46.4824 ZZZZ= -23.6399 XXXY= 0.0209 XXXZ= 1.5146 YYYX= -0.1339 YYYZ= -0.2736 ZZZX= 0.1500 ZZZY= -0.1684 XXYY= -34.8034 XXZZ= -34.8621 YYZZ= -13.4210 XXYZ= -0.5114 YYXZ= -0.2816 ZZXY= 0.0509 N-N= 6.495359356992D+01 E-N=-3.989020341188D+02 KE= 1.155737527902D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16905 -190.04655 -67.81333 -63.39270 2 H(1) 0.01606 71.76523 25.60762 23.93830 3 C(13) 0.19346 217.49040 77.60598 72.54699 4 H(1) -0.02230 -99.68830 -35.57126 -33.25244 5 H(1) -0.02274 -101.65162 -36.27183 -33.90733 6 C(13) 0.19291 216.86709 77.38357 72.33907 7 H(1) -0.02148 -96.03405 -34.26734 -32.03351 8 H(1) -0.02145 -95.88982 -34.21587 -31.98540 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.261061 0.233408 -0.494469 2 Atom 0.043287 -0.039667 -0.003620 3 Atom -0.367019 -0.349452 0.716472 4 Atom 0.034230 -0.024440 -0.009790 5 Atom -0.056501 0.064744 -0.008243 6 Atom -0.361639 -0.366826 0.728465 7 Atom -0.054542 0.066499 -0.011956 8 Atom 0.033931 -0.025245 -0.008687 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000424 -0.003021 0.045289 2 Atom 0.000216 -0.000577 -0.001570 3 Atom -0.026006 -0.075742 0.169343 4 Atom -0.064158 0.007327 0.000787 5 Atom -0.001427 -0.004636 -0.018388 6 Atom 0.014196 -0.009014 -0.034054 7 Atom 0.002599 0.000280 -0.005285 8 Atom 0.062151 0.008777 0.003840 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4973 -66.731 -23.811 -22.259 0.0040 -0.0619 0.9981 1 C(13) Bbb 0.2362 31.697 11.310 10.573 -0.0095 0.9980 0.0619 Bcc 0.2611 35.034 12.501 11.686 0.9999 0.0098 -0.0034 Baa -0.0397 -21.201 -7.565 -7.072 -0.0023 0.9991 0.0434 2 H(1) Bbb -0.0036 -1.899 -0.678 -0.633 0.0125 -0.0434 0.9990 Bcc 0.0433 23.100 8.243 7.705 0.9999 0.0028 -0.0124 Baa -0.3883 -52.106 -18.593 -17.381 0.6654 0.7434 -0.0683 3 C(13) Bbb -0.3600 -48.309 -17.238 -16.114 0.7432 -0.6510 0.1547 Bcc 0.7483 100.415 35.831 33.495 -0.0705 0.1537 0.9856 Baa -0.0660 -35.232 -12.572 -11.752 0.5414 0.8367 -0.0822 4 H(1) Bbb -0.0098 -5.225 -1.865 -1.743 -0.0119 0.1054 0.9944 Bcc 0.0758 40.457 14.436 13.495 0.8407 -0.5374 0.0670 Baa -0.0570 -30.428 -10.857 -10.150 0.9941 0.0275 0.1048 5 H(1) Bbb -0.0121 -6.449 -2.301 -2.151 -0.1083 0.2295 0.9673 Bcc 0.0691 36.877 13.158 12.301 -0.0025 0.9729 -0.2311 Baa -0.3790 -50.865 -18.150 -16.967 -0.6260 0.7796 0.0189 6 C(13) Bbb -0.3506 -47.041 -16.786 -15.691 0.7798 0.6255 0.0263 Bcc 0.7296 97.906 34.935 32.658 -0.0087 -0.0312 0.9995 Baa -0.0546 -29.133 -10.395 -9.718 0.9997 -0.0219 -0.0093 7 H(1) Bbb -0.0123 -6.566 -2.343 -2.190 0.0107 0.0666 0.9977 Bcc 0.0669 35.699 12.738 11.908 0.0212 0.9975 -0.0668 Baa -0.0645 -34.429 -12.285 -11.484 -0.5353 0.8443 0.0261 8 H(1) Bbb -0.0097 -5.192 -1.853 -1.732 -0.0820 -0.0826 0.9932 Bcc 0.0743 39.621 14.138 13.216 0.8407 0.5295 0.1135 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003878270 -0.001210318 -0.025847757 2 1 -0.000190534 -0.005814891 0.002469169 3 6 -0.002992467 0.006693143 0.016062102 4 1 0.003634398 0.001882769 -0.001235933 5 1 0.000966678 -0.006839932 -0.004253063 6 6 0.007521442 0.010405772 0.016881589 7 1 -0.001459727 -0.002781925 -0.002513495 8 1 -0.003601521 -0.002334618 -0.001562613 ------------------------------------------------------------------- Cartesian Forces: Max 0.025847757 RMS 0.008183526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014990024 RMS 0.005067446 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02070 0.02070 0.02070 0.02166 0.02166 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.453891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.46288878D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.05416624 RMS(Int)= 0.00332981 Iteration 2 RMS(Cart)= 0.00281372 RMS(Int)= 0.00130169 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00130168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00247 0.00000 0.00473 0.00473 2.02674 R2 2.64826 -0.00389 0.00000 -0.00614 -0.00614 2.64212 R3 2.64826 -0.00853 0.00000 -0.01346 -0.01346 2.63480 R4 2.02201 0.00230 0.00000 0.00441 0.00441 2.02642 R5 2.02201 0.00229 0.00000 0.00439 0.00439 2.02640 R6 2.02201 0.00228 0.00000 0.00436 0.00436 2.02637 R7 2.02201 0.00222 0.00000 0.00425 0.00425 2.02626 A1 2.09440 -0.00730 0.00000 -0.02320 -0.02325 2.07115 A2 2.09440 -0.00769 0.00000 -0.02488 -0.02493 2.06947 A3 2.09440 0.01499 0.00000 0.04807 0.04802 2.14242 A4 2.09971 0.00294 0.00000 0.01823 0.01551 2.11521 A5 2.09971 0.00107 0.00000 0.01008 0.00736 2.10706 A6 2.07171 -0.00320 0.00000 -0.00851 -0.01123 2.06049 A7 2.09971 0.00024 0.00000 0.00620 0.00373 2.10343 A8 2.09971 0.00354 0.00000 0.02061 0.01813 2.11784 A9 2.07171 -0.00302 0.00000 -0.00793 -0.01041 2.06130 D1 0.14678 -0.00185 0.00000 -0.05191 -0.05188 0.09490 D2 -2.82642 -0.00713 0.00000 -0.18823 -0.18827 -3.01469 D3 -2.99481 -0.00113 0.00000 -0.03270 -0.03266 -3.02747 D4 0.31517 -0.00641 0.00000 -0.16901 -0.16905 0.14613 D5 3.04179 0.00312 0.00000 0.08103 0.08107 3.12286 D6 0.06859 -0.00192 0.00000 -0.04893 -0.04897 0.01962 D7 -0.09980 0.00240 0.00000 0.06182 0.06186 -0.03794 D8 -3.07300 -0.00263 0.00000 -0.06814 -0.06817 -3.14117 Item Value Threshold Converged? Maximum Force 0.014990 0.000450 NO RMS Force 0.005067 0.000300 NO Maximum Displacement 0.154607 0.001800 NO RMS Displacement 0.054558 0.001200 NO Predicted change in Energy=-3.289540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000793 0.014362 -0.022627 2 1 0 -0.004275 -0.042461 1.048367 3 6 0 1.228011 0.032226 -0.689369 4 1 0 2.150317 -0.096236 -0.157628 5 1 0 1.275189 0.204543 -1.746706 6 6 0 -1.223092 0.044825 -0.692748 7 1 0 -1.256176 0.118732 -1.761996 8 1 0 -2.152609 0.030611 -0.158416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072506 0.000000 3 C 1.398149 2.131626 0.000000 4 H 2.158178 2.469733 1.072334 0.000000 5 H 2.153311 3.083905 1.072325 1.838882 0.000000 6 C 1.394276 2.127114 2.451137 3.418499 2.716200 7 H 2.147623 3.080808 2.707248 3.771525 2.532865 8 H 2.156158 2.465158 3.422061 4.304796 3.781893 6 7 8 6 C 0.000000 7 H 1.072309 0.000000 8 H 1.072248 1.839246 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002033 0.464685 0.014905 2 1 0 0.004533 1.536981 0.035935 3 6 0 -1.226262 -0.202920 -0.005480 4 1 0 -2.149861 0.335746 -0.087357 5 1 0 -1.271500 -1.270025 0.090030 6 6 0 1.224861 -0.204562 -0.013486 7 1 0 1.259067 -1.276317 -0.017654 8 1 0 2.153974 0.330395 0.003410 --------------------------------------------------------------------- Rotational constants (GHZ): 53.3157912 10.3920419 8.7035302 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9020838085 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file: Initial guess 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) of initial guess= 0.9931 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.822247121 A.U. after 13 cycles Convg = 0.8532D-08 -V/T = 2.0022 S**2 = 0.9843 Annihilation of the first spin contaminant: S**2 before annihilation 0.9843, after 0.7597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537602 -0.001165469 -0.011546610 2 1 0.000228689 -0.002345313 0.001485216 3 6 -0.004927481 0.001892190 0.007373456 4 1 0.000510708 0.002000189 -0.000442060 5 1 0.000523970 -0.002990878 -0.001397496 6 6 0.004618046 0.003607664 0.006253002 7 1 -0.001129960 -0.000668524 -0.001018880 8 1 -0.000361574 -0.000329858 -0.000706627 ------------------------------------------------------------------- Cartesian Forces: Max 0.011546610 RMS 0.003637368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006048759 RMS 0.002287323 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.80D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01742 0.02070 0.02071 0.02074 0.02740 Eigenvalues --- 0.15795 0.15999 0.16000 0.16000 0.16247 Eigenvalues --- 0.21118 0.37037 0.37230 0.37230 0.37230 Eigenvalues --- 0.37399 0.44245 0.459531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.93001527D-04. Quartic linear search produced a step of 0.58885. Iteration 1 RMS(Cart)= 0.05812784 RMS(Int)= 0.00268719 Iteration 2 RMS(Cart)= 0.00297147 RMS(Int)= 0.00082090 Iteration 3 RMS(Cart)= 0.00000840 RMS(Int)= 0.00082087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02674 0.00161 0.00279 0.00364 0.00643 2.03317 R2 2.64212 -0.00605 -0.00362 -0.01697 -0.02059 2.62153 R3 2.63480 -0.00486 -0.00793 -0.00792 -0.01584 2.61895 R4 2.02642 -0.00002 0.00260 -0.00305 -0.00045 2.02596 R5 2.02640 0.00092 0.00259 0.00095 0.00354 2.02994 R6 2.02637 0.00100 0.00257 0.00133 0.00390 2.03027 R7 2.02626 -0.00003 0.00250 -0.00301 -0.00050 2.02575 A1 2.07115 -0.00267 -0.01369 -0.00379 -0.01767 2.05348 A2 2.06947 -0.00213 -0.01468 0.00270 -0.01217 2.05730 A3 2.14242 0.00480 0.02828 0.00182 0.02991 2.17232 A4 2.11521 0.00062 0.00913 -0.00243 0.00498 2.12019 A5 2.10706 0.00043 0.00433 0.00133 0.00394 2.11100 A6 2.06049 -0.00103 -0.00661 -0.00016 -0.00849 2.05199 A7 2.10343 0.00098 0.00219 0.00911 0.00976 2.11319 A8 2.11784 0.00032 0.01068 -0.00739 0.00174 2.11958 A9 2.06130 -0.00127 -0.00613 -0.00325 -0.01092 2.05038 D1 0.09490 -0.00148 -0.03055 -0.06629 -0.09686 -0.00196 D2 -3.01469 -0.00255 -0.11086 -0.01904 -0.12993 3.13857 D3 -3.02747 -0.00187 -0.01923 -0.11143 -0.13064 3.12508 D4 0.14613 -0.00293 -0.09954 -0.06419 -0.16370 -0.01757 D5 3.12286 0.00046 0.04774 -0.04019 0.00752 3.13038 D6 0.01962 -0.00052 -0.02884 0.00753 -0.02134 -0.00172 D7 -0.03794 0.00084 0.03643 0.00485 0.04131 0.00337 D8 -3.14117 -0.00014 -0.04014 0.05257 0.01244 -3.12873 Item Value Threshold Converged? Maximum Force 0.006049 0.000450 NO RMS Force 0.002287 0.000300 NO Maximum Displacement 0.167393 0.001800 NO RMS Displacement 0.058558 0.001200 NO Predicted change in Energy=-8.765461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000283 -0.008008 -0.043839 2 1 0 -0.002224 -0.091889 1.028792 3 6 0 1.229632 0.037189 -0.683948 4 1 0 2.148885 -0.007655 -0.134087 5 1 0 1.293317 0.117772 -1.753225 6 6 0 -1.224017 0.064073 -0.690348 7 1 0 -1.281940 0.159037 -1.758948 8 1 0 -2.146798 0.036084 -0.145520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075908 0.000000 3 C 1.387254 2.113672 0.000000 4 H 2.151062 2.446764 1.072093 0.000000 5 H 2.147376 3.076037 1.074199 1.835576 0.000000 6 C 1.385891 2.114839 2.453805 3.419216 2.733050 7 H 2.147591 3.077683 2.734678 3.799805 2.575594 8 H 2.149374 2.448384 3.419091 4.295921 3.798128 6 7 8 6 C 0.000000 7 H 1.074374 0.000000 8 H 1.071981 1.834733 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000508 -0.448160 -0.004235 2 1 0 0.001347 -1.524050 0.001704 3 6 0 1.227114 0.197897 0.000914 4 1 0 2.148272 -0.350486 0.012258 5 1 0 1.287046 1.270391 -0.007352 6 6 0 -1.226690 0.197713 0.000139 7 1 0 -1.288518 1.270296 0.004921 8 1 0 -2.147646 -0.350857 0.007567 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9988151 10.3625354 8.7197833 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0815310603 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file: Initial guess 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) of initial guess= 1.1812 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.823018175 A.U. after 16 cycles Convg = 0.7149D-08 -V/T = 2.0020 S**2 = 0.9726 Annihilation of the first spin contaminant: S**2 before annihilation 0.9726, after 0.7588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001042082 0.000896117 0.002683998 2 1 -0.000269265 -0.000278052 -0.000127089 3 6 0.000523947 -0.000306278 -0.001396252 4 1 0.000072533 -0.000215732 -0.000042281 5 1 0.000399656 0.000189370 0.000144203 6 6 -0.001421352 0.000142090 -0.001536388 7 1 -0.000151749 -0.000218338 0.000247598 8 1 -0.000195852 -0.000209177 0.000026211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683998 RMS 0.000828209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002136114 RMS 0.000593925 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.80D-01 RLast= 2.74D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01869 0.02070 0.02070 0.02150 0.02588 Eigenvalues --- 0.15647 0.16000 0.16000 0.16036 0.16238 Eigenvalues --- 0.21393 0.37079 0.37230 0.37230 0.37237 Eigenvalues --- 0.37389 0.45643 0.460831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.90341526D-05. Quartic linear search produced a step of -0.10000. Iteration 1 RMS(Cart)= 0.00707785 RMS(Int)= 0.00004834 Iteration 2 RMS(Cart)= 0.00005743 RMS(Int)= 0.00001462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 -0.00010 -0.00064 0.00029 -0.00035 2.03282 R2 2.62153 0.00147 0.00206 0.00102 0.00308 2.62461 R3 2.61895 0.00214 0.00158 0.00299 0.00457 2.62353 R4 2.02596 0.00005 0.00005 -0.00001 0.00003 2.02599 R5 2.02994 -0.00011 -0.00035 0.00000 -0.00035 2.02959 R6 2.03027 -0.00026 -0.00039 -0.00033 -0.00072 2.02955 R7 2.02575 0.00019 0.00005 0.00032 0.00037 2.02612 A1 2.05348 0.00052 0.00177 0.00133 0.00306 2.05654 A2 2.05730 -0.00002 0.00122 -0.00116 0.00002 2.05732 A3 2.17232 -0.00049 -0.00299 0.00002 -0.00300 2.16932 A4 2.12019 -0.00019 -0.00050 -0.00086 -0.00134 2.11885 A5 2.11100 0.00051 -0.00039 0.00321 0.00284 2.11384 A6 2.05199 -0.00032 0.00085 -0.00236 -0.00150 2.05049 A7 2.11319 0.00018 -0.00098 0.00203 0.00104 2.11423 A8 2.11958 -0.00003 -0.00017 -0.00025 -0.00044 2.11914 A9 2.05038 -0.00015 0.00109 -0.00165 -0.00058 2.04981 D1 -0.00196 -0.00003 0.00969 -0.01087 -0.00118 -0.00314 D2 3.13857 -0.00005 0.01299 -0.01299 0.00000 3.13857 D3 3.12508 0.00041 0.01306 0.00487 0.01794 -3.14016 D4 -0.01757 0.00040 0.01637 0.00275 0.01913 0.00155 D5 3.13038 0.00040 -0.00075 0.01702 0.01627 -3.13654 D6 -0.00172 0.00004 0.00213 0.00026 0.00239 0.00067 D7 0.00337 -0.00005 -0.00413 0.00123 -0.00289 0.00048 D8 -3.12873 -0.00041 -0.00124 -0.01553 -0.01677 3.13768 Item Value Threshold Converged? Maximum Force 0.002136 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.020333 0.001800 NO RMS Displacement 0.007083 0.001200 NO Predicted change in Energy=-2.453025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000286 0.000693 -0.040925 2 1 0 -0.002983 -0.089726 1.030984 3 6 0 1.230364 0.037837 -0.684765 4 1 0 2.149848 -0.018415 -0.136310 5 1 0 1.295090 0.124325 -1.753333 6 6 0 -1.224896 0.067367 -0.690457 7 1 0 -1.282777 0.153463 -1.759427 8 1 0 -2.148359 0.031057 -0.146890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075721 0.000000 3 C 1.388885 2.116887 0.000000 4 H 2.151763 2.449968 1.072110 0.000000 5 H 2.150382 3.079486 1.074014 1.834598 0.000000 6 C 1.388311 2.116862 2.455444 3.421014 2.735558 7 H 2.150079 3.079514 2.735717 3.800917 2.578039 8 H 2.151470 2.450431 3.421275 4.298505 3.800881 6 7 8 6 C 0.000000 7 H 1.073993 0.000000 8 H 1.072178 1.834255 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000214 -0.450138 -0.000936 2 1 0 -0.000093 -1.525854 0.002038 3 6 0 -1.227829 0.198637 0.000187 4 1 0 -2.149195 -0.349545 0.001015 5 1 0 -1.289029 1.270907 0.000149 6 6 0 1.227615 0.198627 -0.000396 7 1 0 1.289009 1.270862 0.001405 8 1 0 2.149310 -0.349130 0.002259 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7894961 10.3486495 8.7045423 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0248030185 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file: Initial guess 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) of initial guess= 1.1098 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.823038898 A.U. after 16 cycles Convg = 0.4912D-08 -V/T = 2.0020 S**2 = 0.9747 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334338 -0.000362102 -0.000003334 2 1 -0.000039485 0.000205065 -0.000094390 3 6 -0.000328029 0.000092551 0.000032459 4 1 0.000113025 -0.000010364 0.000019670 5 1 0.000027900 0.000023447 0.000053903 6 6 -0.000077084 -0.000117110 -0.000085270 7 1 0.000026061 0.000100661 0.000034883 8 1 -0.000056726 0.000067851 0.000042080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362102 RMS 0.000141230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212038 RMS 0.000082582 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 8.45D-01 RLast= 3.62D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01845 0.02069 0.02070 0.02335 0.03081 Eigenvalues --- 0.15448 0.15875 0.16000 0.16018 0.16257 Eigenvalues --- 0.21459 0.36919 0.37200 0.37230 0.37235 Eigenvalues --- 0.37370 0.43714 0.467111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59937289D-06. Quartic linear search produced a step of -0.12785. Iteration 1 RMS(Cart)= 0.00117353 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03282 -0.00011 0.00005 -0.00033 -0.00029 2.03253 R2 2.62461 -0.00021 -0.00039 0.00021 -0.00018 2.62443 R3 2.62353 0.00010 -0.00058 0.00094 0.00036 2.62388 R4 2.02599 0.00011 0.00000 0.00029 0.00028 2.02628 R5 2.02959 -0.00005 0.00004 -0.00017 -0.00012 2.02947 R6 2.02955 -0.00003 0.00009 -0.00018 -0.00009 2.02947 R7 2.02612 0.00007 -0.00005 0.00025 0.00020 2.02632 A1 2.05654 0.00004 -0.00039 0.00066 0.00027 2.05681 A2 2.05732 -0.00005 0.00000 -0.00033 -0.00033 2.05699 A3 2.16932 0.00001 0.00038 -0.00032 0.00006 2.16939 A4 2.11885 0.00003 0.00017 0.00002 0.00019 2.11904 A5 2.11384 0.00001 -0.00036 0.00051 0.00014 2.11398 A6 2.05049 -0.00005 0.00019 -0.00053 -0.00034 2.05016 A7 2.11423 -0.00003 -0.00013 -0.00008 -0.00022 2.11402 A8 2.11914 0.00001 0.00006 0.00010 0.00015 2.11929 A9 2.04981 0.00002 0.00007 0.00000 0.00007 2.04987 D1 -0.00314 0.00008 0.00015 0.00351 0.00367 0.00052 D2 3.13857 0.00010 0.00000 0.00335 0.00335 -3.14126 D3 -3.14016 -0.00007 -0.00229 0.00094 -0.00136 -3.14152 D4 0.00155 -0.00005 -0.00245 0.00078 -0.00167 -0.00012 D5 -3.13654 -0.00016 -0.00208 -0.00346 -0.00554 3.14111 D6 0.00067 -0.00001 -0.00031 -0.00044 -0.00075 -0.00008 D7 0.00048 -0.00002 0.00037 -0.00088 -0.00051 -0.00003 D8 3.13768 0.00013 0.00214 0.00214 0.00428 -3.14122 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.003703 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-1.250527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000372 -0.001267 -0.041077 2 1 0 -0.003119 -0.088801 1.030918 3 6 0 1.230368 0.037677 -0.684763 4 1 0 2.150112 -0.017803 -0.136371 5 1 0 1.295217 0.124548 -1.753227 6 6 0 -1.225032 0.065897 -0.690542 7 1 0 -1.282753 0.154316 -1.759286 8 1 0 -2.148593 0.032034 -0.146775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075569 0.000000 3 C 1.388790 2.116849 0.000000 4 H 2.151915 2.450308 1.072260 0.000000 5 H 2.150328 3.079393 1.073949 1.834484 0.000000 6 C 1.388499 2.116702 2.455569 3.421361 2.735762 7 H 2.150083 3.079254 2.735687 3.801058 2.578150 8 H 2.151821 2.450433 3.421526 4.299007 3.801194 6 7 8 6 C 0.000000 7 H 1.073947 0.000000 8 H 1.072285 1.834345 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000113 -0.450133 -0.000078 2 1 0 -0.000081 -1.525701 0.000228 3 6 0 1.227840 0.198613 0.000038 4 1 0 2.149446 -0.349459 -0.000059 5 1 0 1.289178 1.270809 0.000052 6 6 0 -1.227729 0.198626 -0.000047 7 1 0 -1.288972 1.270826 0.000103 8 1 0 -2.149561 -0.349115 0.000199 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7959150 10.3473537 8.7037806 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0230451990 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file: Initial guess 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) of initial guess= 1.1122 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.823040048 A.U. after 16 cycles Convg = 0.7992D-08 -V/T = 2.0020 S**2 = 0.9748 Annihilation of the first spin contaminant: S**2 before annihilation 0.9748, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149381 0.000041198 -0.000069475 2 1 -0.000003548 -0.000021358 -0.000000893 3 6 -0.000182715 -0.000021700 0.000086478 4 1 0.000001718 0.000006852 -0.000006964 5 1 0.000005934 -0.000002399 -0.000001166 6 6 0.000000570 0.000013437 -0.000003915 7 1 0.000003274 -0.000008871 -0.000009954 8 1 0.000025386 -0.000007158 0.000005889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182715 RMS 0.000054734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191844 RMS 0.000040741 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 9.20D-01 RLast= 8.94D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01893 0.02068 0.02071 0.02342 0.03357 Eigenvalues --- 0.15085 0.15799 0.16001 0.16012 0.16289 Eigenvalues --- 0.21479 0.36802 0.37176 0.37231 0.37240 Eigenvalues --- 0.37261 0.43030 0.468431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.11951096D-08. Quartic linear search produced a step of -0.07578. Iteration 1 RMS(Cart)= 0.00015996 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00000 0.00002 -0.00003 -0.00001 2.03253 R2 2.62443 -0.00019 0.00001 -0.00042 -0.00041 2.62402 R3 2.62388 -0.00002 -0.00003 -0.00001 -0.00004 2.62385 R4 2.02628 0.00000 -0.00002 0.00003 0.00001 2.02628 R5 2.02947 0.00000 0.00001 -0.00001 0.00000 2.02947 R6 2.02947 0.00001 0.00001 0.00001 0.00002 2.02949 R7 2.02632 -0.00002 -0.00002 -0.00002 -0.00004 2.02629 A1 2.05681 0.00001 -0.00002 0.00008 0.00006 2.05687 A2 2.05699 0.00001 0.00002 -0.00003 -0.00001 2.05698 A3 2.16939 -0.00002 0.00000 -0.00005 -0.00005 2.16934 A4 2.11904 0.00001 -0.00001 0.00006 0.00004 2.11909 A5 2.11398 0.00000 -0.00001 0.00004 0.00003 2.11402 A6 2.05016 -0.00001 0.00003 -0.00010 -0.00008 2.05008 A7 2.11402 0.00001 0.00002 0.00002 0.00004 2.11406 A8 2.11929 -0.00002 -0.00001 -0.00011 -0.00012 2.11917 A9 2.04987 0.00002 -0.00001 0.00008 0.00008 2.04995 D1 0.00052 -0.00001 -0.00028 -0.00018 -0.00045 0.00007 D2 -3.14126 -0.00001 -0.00025 -0.00006 -0.00032 -3.14158 D3 -3.14152 0.00000 0.00010 -0.00017 -0.00007 -3.14159 D4 -0.00012 0.00000 0.00013 -0.00006 0.00007 -0.00005 D5 3.14111 0.00002 0.00042 0.00002 0.00044 3.14155 D6 -0.00008 0.00000 0.00006 -0.00003 0.00003 -0.00005 D7 -0.00003 0.00000 0.00004 0.00001 0.00005 0.00002 D8 -3.14122 -0.00001 -0.00032 -0.00003 -0.00036 -3.14158 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-5.337671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3888 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0723 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0739 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0739 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0723 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8465 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8568 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.2967 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4122 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1224 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4654 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.1243 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.4266 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4491 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.03 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.981 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.9958 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.0068 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 179.9723 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -0.0046 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -0.0019 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -179.9788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000372 -0.001267 -0.041077 2 1 0 -0.003119 -0.088801 1.030918 3 6 0 1.230368 0.037677 -0.684763 4 1 0 2.150112 -0.017803 -0.136371 5 1 0 1.295217 0.124548 -1.753227 6 6 0 -1.225032 0.065897 -0.690542 7 1 0 -1.282753 0.154316 -1.759286 8 1 0 -2.148593 0.032034 -0.146775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075569 0.000000 3 C 1.388790 2.116849 0.000000 4 H 2.151915 2.450308 1.072260 0.000000 5 H 2.150328 3.079393 1.073949 1.834484 0.000000 6 C 1.388499 2.116702 2.455569 3.421361 2.735762 7 H 2.150083 3.079254 2.735687 3.801058 2.578150 8 H 2.151821 2.450433 3.421526 4.299007 3.801194 6 7 8 6 C 0.000000 7 H 1.073947 0.000000 8 H 1.072285 1.834345 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000113 -0.450133 -0.000078 2 1 0 -0.000081 -1.525701 0.000228 3 6 0 1.227840 0.198613 0.000038 4 1 0 2.149446 -0.349459 -0.000059 5 1 0 1.289178 1.270809 0.000052 6 6 0 -1.227729 0.198626 -0.000047 7 1 0 -1.288972 1.270826 0.000103 8 1 0 -2.149561 -0.349115 0.000199 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7959150 10.3473537 8.7037806 ********************************************************************** 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 -- -11.17298 -11.17271 -11.16516 -1.07189 -0.94487 Alpha occ. eigenvalues -- -0.75874 -0.65680 -0.60319 -0.54000 -0.50762 Alpha occ. eigenvalues -- -0.46073 -0.33666 Alpha virt. eigenvalues -- 0.23150 0.28172 0.30867 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39114 0.53005 0.58427 0.87934 0.90300 Alpha virt. eigenvalues -- 0.94268 1.00441 1.02658 1.08339 1.12329 Alpha virt. eigenvalues -- 1.12847 1.30904 1.34491 1.38285 1.41026 Alpha virt. eigenvalues -- 1.56111 1.60757 1.73845 1.82607 2.07167 Beta occ. eigenvalues -- -11.18027 -11.15337 -11.15311 -1.05739 -0.86915 Beta occ. eigenvalues -- -0.74874 -0.64756 -0.59268 -0.52854 -0.50414 Beta occ. eigenvalues -- -0.40716 Beta virt. eigenvalues -- 0.13006 0.27088 0.28822 0.31854 0.34897 Beta virt. eigenvalues -- 0.38797 0.39225 0.53161 0.59054 0.88559 Beta virt. eigenvalues -- 0.90779 1.00470 1.03554 1.09273 1.10779 Beta virt. eigenvalues -- 1.11226 1.13332 1.31474 1.35481 1.38390 Beta virt. eigenvalues -- 1.41723 1.56669 1.61112 1.74684 1.86431 Beta virt. eigenvalues -- 2.06951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309682 0.398677 0.386927 -0.045906 -0.051628 0.387030 2 H 0.398677 0.444036 -0.036104 -0.001177 0.001808 -0.036112 3 C 0.386927 -0.036104 5.343635 0.389360 0.392779 -0.089375 4 H -0.045906 -0.001177 0.389360 0.463680 -0.020248 0.002232 5 H -0.051628 0.001808 0.392779 -0.020248 0.465826 0.001493 6 C 0.387030 -0.036112 -0.089375 0.002232 0.001493 5.343498 7 H -0.051648 0.001809 0.001486 0.000019 0.001594 0.392801 8 H -0.045901 -0.001180 0.002231 -0.000043 0.000019 0.389374 7 8 1 C -0.051648 -0.045901 2 H 0.001809 -0.001180 3 C 0.001486 0.002231 4 H 0.000019 -0.000043 5 H 0.001594 0.000019 6 C 0.392801 0.389374 7 H 0.465853 -0.020260 8 H -0.020260 0.463678 Mulliken atomic charges: 1 1 C -0.287233 2 H 0.228243 3 C -0.390939 4 H 0.212083 5 H 0.208357 6 C -0.390941 7 H 0.208346 8 H 0.212083 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058990 2 H 0.000000 3 C 0.029502 4 H 0.000000 5 H 0.000000 6 C 0.029488 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881703 0.015430 -0.008411 0.002572 0.002703 -0.008383 2 H 0.015430 0.050426 -0.004160 0.000210 -0.000001 -0.004158 3 C -0.008411 -0.004160 1.160138 -0.018101 -0.018453 -0.030195 4 H 0.002572 0.000210 -0.018101 -0.074795 0.002513 -0.000020 5 H 0.002703 -0.000001 -0.018453 0.002513 -0.072401 0.000024 6 C -0.008383 -0.004158 -0.030195 -0.000020 0.000024 1.159549 7 H 0.002704 -0.000001 0.000024 -0.000010 -0.000069 -0.018444 8 H 0.002571 0.000210 -0.000019 0.000005 -0.000010 -0.018089 7 8 1 C 0.002704 0.002571 2 H -0.000001 0.000210 3 C 0.000024 -0.000019 4 H -0.000010 0.000005 5 H -0.000069 -0.000010 6 C -0.018444 -0.018089 7 H -0.072367 0.002514 8 H 0.002514 -0.074762 Mulliken atomic spin densities: 1 1 C -0.872516 2 H 0.057956 3 C 1.080823 4 H -0.087626 5 H -0.085692 6 C 1.080286 7 H -0.085649 8 H -0.087582 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 179.1888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0291 Z= 0.0005 Tot= 0.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7676 YY= -17.6638 ZZ= -22.3681 XY= -0.0003 XZ= -0.0008 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4989 YY= 1.6027 ZZ= -3.1016 XY= -0.0003 XZ= -0.0008 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0021 YYY= 0.4369 ZZZ= 0.0006 XYY= 0.0008 XXY= -0.9625 XXZ= 0.0010 XZZ= -0.0002 YZZ= -0.0198 YYZ= 0.0012 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9751 YYYY= -45.4759 ZZZZ= -23.3139 XXXY= -0.0022 XXXZ= -0.0040 YYYX= 0.0001 YYYZ= -0.0010 ZZZX= -0.0009 ZZZY= -0.0003 XXYY= -34.6808 XXZZ= -35.6103 YYZZ= -13.2328 XXYZ= 0.0001 YYXZ= -0.0006 ZZXY= -0.0003 N-N= 6.502304519902D+01 E-N=-3.990456529025D+02 KE= 1.155869420479D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16282 -183.03881 -65.31280 -61.05518 2 H(1) 0.01483 66.27002 23.64679 22.10530 3 C(13) 0.18477 207.71132 74.11656 69.28504 4 H(1) -0.02194 -98.06901 -34.99346 -32.71230 5 H(1) -0.02147 -95.96921 -34.24420 -32.01188 6 C(13) 0.18465 207.57836 74.06912 69.24069 7 H(1) -0.02146 -95.91927 -34.22638 -31.99522 8 H(1) -0.02193 -98.02351 -34.97722 -32.69712 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.260105 0.218622 -0.478727 2 Atom 0.042101 -0.037928 -0.004173 3 Atom -0.367693 -0.365633 0.733326 4 Atom 0.032164 -0.022612 -0.009552 5 Atom -0.055503 0.067097 -0.011594 6 Atom -0.367515 -0.365430 0.732944 7 Atom -0.055464 0.067051 -0.011587 8 Atom 0.032190 -0.022643 -0.009546 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000030 0.000022 -0.000107 2 Atom 0.000009 0.000003 0.000017 3 Atom -0.014883 -0.000024 -0.000083 4 Atom -0.063123 -0.000011 0.000001 5 Atom 0.003678 -0.000001 -0.000003 6 Atom 0.014914 0.000169 -0.000021 7 Atom -0.003663 0.000007 0.000014 8 Atom 0.063067 -0.000015 -0.000016 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4787 -64.241 -22.923 -21.428 0.0000 0.0002 1.0000 1 C(13) Bbb 0.2186 29.337 10.468 9.786 0.0007 1.0000 -0.0002 Bcc 0.2601 34.904 12.454 11.643 1.0000 -0.0007 0.0000 Baa -0.0379 -20.237 -7.221 -6.750 -0.0001 1.0000 -0.0005 2 H(1) Bbb -0.0042 -2.226 -0.794 -0.743 -0.0001 0.0005 1.0000 Bcc 0.0421 22.463 8.015 7.493 1.0000 0.0001 0.0001 Baa -0.3816 -51.205 -18.271 -17.080 0.7311 0.6823 0.0001 3 C(13) Bbb -0.3517 -47.201 -16.842 -15.744 -0.6823 0.7311 0.0000 Bcc 0.7333 98.405 35.113 32.825 0.0000 -0.0001 1.0000 Baa -0.0640 -34.165 -12.191 -11.396 0.5486 0.8361 0.0001 4 H(1) Bbb -0.0096 -5.097 -1.819 -1.700 0.0001 -0.0001 1.0000 Bcc 0.0736 39.261 14.009 13.096 0.8361 -0.5486 -0.0001 Baa -0.0556 -29.672 -10.588 -9.898 0.9996 -0.0300 0.0000 5 H(1) Bbb -0.0116 -6.186 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.858 12.795 11.961 0.0300 0.9996 0.0000 Baa -0.3814 -51.183 -18.263 -17.073 0.7313 -0.6820 -0.0001 6 C(13) Bbb -0.3515 -47.171 -16.832 -15.735 0.6820 0.7313 -0.0001 Bcc 0.7329 98.354 35.095 32.807 0.0002 0.0000 1.0000 Baa -0.0556 -29.651 -10.580 -9.891 0.9996 0.0299 -0.0002 7 H(1) Bbb -0.0116 -6.182 -2.206 -2.062 0.0002 -0.0002 1.0000 Bcc 0.0672 35.834 12.786 11.953 -0.0299 0.9996 0.0002 Baa -0.0640 -34.145 -12.184 -11.389 -0.5483 0.8363 0.0001 8 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0003 0.0001 1.0000 Bcc 0.0735 39.238 14.001 13.088 0.8363 0.5483 -0.0003 --------------------------------------------------------------------------------- Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 Variables: B1=1.07556895 B2=1.38879005 B3=1.07225997 B4=1.07394927 B5=1.38849912 B6=1.07394741 B7=1.0722849 A1=117.8464526 A2=121.41221454 A3=121.12235458 A4=124.29671225 A5=121.12425137 A6=121.42659539 D1=0.02999278 D2=-179.98100162 D3=-0.00682626 D4=-0.00187196 D5=-179.97875146 1|1|UNPC-UNK|FOpt|UHF|3-21G|C3H5(2)|PCUSER|11-Feb-2011|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,2|C,0.0003721011,-0.00126 66866,-0.0410773093|H,-0.0031189641,-0.0888009021,1.0309180944|C,1.230 3679154,0.0376766821,-0.6847631813|H,2.1501124216,-0.0178026403,-0.136 3714104|H,1.2952172448,0.124547837,-1.7532270318|C,-1.2250317606,0.065 8972117,-0.6905418424|H,-1.2827533073,0.154316455,-1.7592856351|H,-2.1 485930312,0.0320342764,-0.1467746265||Version=IA32W-G03RevE.01|State=2 -A|HF=-115.82304|S2=0.97476|S2-1=0.|S2A=0.758981|RMSD=7.992e-009|RMSF= 5.473e-005|Thermal=0.|Dipole=-0.0000227,-0.0007543,0.0114385|PG=C01 [X (C3H5)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 15:12:51 2011.