Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Gau-6690.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Physical Computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 6714. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=TC_CH2CHCH2_opt_321g.chk -------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -1.6303 0.91787 -0.02134 H -2.22388 1.84191 -0.02134 H -2.22391 -0.00614 -0.02136 C -0.2751 0.91787 -0.02134 C 0.44153 -0.1977 -0.02138 H 0.1815 1.91673 -0.02128 H 1.5398 -0.1977 -0.02137 H -0.01507 -1.19655 -0.02145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.3259 estimate D2E/DX2 ! ! R5 R(4,6) 1.0983 estimate D2E/DX2 ! ! R6 R(5,7) 1.0983 estimate D2E/DX2 ! ! R7 R(5,8) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,4,6) 114.5661 estimate D2E/DX2 ! ! A6 A(5,4,6) 122.718 estimate D2E/DX2 ! ! A7 A(4,5,7) 122.7159 estimate D2E/DX2 ! ! A8 A(4,5,8) 122.718 estimate D2E/DX2 ! ! A9 A(7,5,8) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9978 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0035 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0008 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9979 estimate D2E/DX2 ! ! D5 D(1,4,5,7) -179.9988 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 0.0016 estimate D2E/DX2 ! ! D7 D(6,4,5,7) -0.0002 estimate D2E/DX2 ! ! D8 D(6,4,5,8) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630295 0.917874 -0.021342 2 1 0 -2.223880 1.841912 -0.021342 3 1 0 -2.223911 -0.006140 -0.021364 4 6 0 -0.275095 0.917874 -0.021342 5 6 0 0.441529 -0.197699 -0.021385 6 1 0 0.181499 1.916725 -0.021281 7 1 0 1.539795 -0.197699 -0.021366 8 1 0 -0.015066 -1.196550 -0.021449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 C 2.353074 3.356251 2.672314 1.325916 0.000000 6 H 2.068889 2.406543 3.079514 1.098263 2.130353 7 H 3.360651 4.280802 3.768578 2.130336 1.098267 8 H 2.660781 3.756476 2.509198 2.130353 1.098263 6 7 8 6 H 0.000000 7 H 2.513117 0.000000 8 H 3.119474 1.848052 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 -1.177783 0.196283 -0.000015 2 1 0 -2.139660 -0.333795 -0.000015 3 1 0 -1.259986 1.291465 0.000007 4 6 0 0.014030 -0.448813 -0.000015 5 6 0 1.175285 0.191139 0.000028 6 1 0 -0.059893 -1.544586 -0.000076 7 1 0 2.141141 -0.331652 0.000009 8 1 0 1.249207 1.286912 0.000092 --------------------------------------------------------------------- Rotational constants (GHZ): 54.3879475 11.0744480 9.2009541 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 66.1585892619 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= 9.39D-03 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=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) = -115.815109861 A.U. after 15 cycles NFock= 15 Conv=0.89D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.9310 S= 0.5867 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9310, after 0.7567 ********************************************************************** 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 -- -11.17287 -11.17181 -11.16034 -1.09232 -0.94344 Alpha occ. eigenvalues -- -0.75226 -0.65961 -0.60904 -0.52922 -0.49882 Alpha occ. eigenvalues -- -0.47588 -0.33190 Alpha virt. eigenvalues -- 0.24011 0.27516 0.29698 0.32577 0.37411 Alpha virt. eigenvalues -- 0.39359 0.54026 0.60727 0.88048 0.90416 Alpha virt. eigenvalues -- 0.93608 1.00623 1.06336 1.10967 1.12128 Alpha virt. eigenvalues -- 1.12395 1.29626 1.31505 1.36145 1.41787 Alpha virt. eigenvalues -- 1.57506 1.58641 1.73401 1.84679 2.08015 Beta occ. eigenvalues -- -11.17404 -11.15335 -11.15305 -1.07688 -0.87024 Beta occ. eigenvalues -- -0.74015 -0.64946 -0.59890 -0.51751 -0.49486 Beta occ. eigenvalues -- -0.41752 Beta virt. eigenvalues -- 0.12982 0.27896 0.28235 0.31022 0.34476 Beta virt. eigenvalues -- 0.38474 0.39489 0.54322 0.61381 0.88527 Beta virt. eigenvalues -- 0.90898 0.99765 1.07154 1.11076 1.11107 Beta virt. eigenvalues -- 1.11853 1.12852 1.30367 1.32478 1.36173 Beta virt. eigenvalues -- 1.42296 1.58068 1.59425 1.74036 1.88350 Beta virt. eigenvalues -- 2.07930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.368715 0.389640 0.393288 0.374593 -0.113371 -0.040577 2 H 0.389640 0.473782 -0.021868 -0.046470 0.002695 -0.001727 3 H 0.393288 -0.021868 0.475091 -0.054231 0.002420 0.001965 4 C 0.374593 -0.046470 -0.054231 5.333787 0.392205 0.397609 5 C -0.113371 0.002695 0.002420 0.392205 5.336645 -0.027777 6 H -0.040577 -0.001727 0.001965 0.397609 -0.027777 0.437305 7 H 0.002976 -0.000053 0.000024 -0.048191 0.390443 -0.001963 8 H 0.000785 0.000048 0.001948 -0.056567 0.398446 0.001725 7 8 1 C 0.002976 0.000785 2 H -0.000053 0.000048 3 H 0.000024 0.001948 4 C -0.048191 -0.056567 5 C 0.390443 0.398446 6 H -0.001963 0.001725 7 H 0.472719 -0.021377 8 H -0.021377 0.468681 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.167432 -0.017192 -0.017755 -0.011283 -0.041197 -0.004527 2 H -0.017192 -0.078134 0.002787 0.002169 -0.000006 0.000255 3 H -0.017755 0.002787 -0.074944 0.002779 0.000048 0.000016 4 C -0.011283 0.002169 0.002779 -0.805146 -0.010027 0.013761 5 C -0.041197 -0.000006 0.000048 -0.010027 1.105612 -0.002893 6 H -0.004527 0.000255 0.000016 0.013761 -0.002893 0.047334 7 H -0.000016 0.000005 -0.000014 0.002334 -0.015939 0.000216 8 H -0.000047 -0.000015 -0.000003 0.002618 -0.016868 -0.000016 7 8 1 C -0.000016 -0.000047 2 H 0.000005 -0.000015 3 H -0.000014 -0.000003 4 C 0.002334 0.002618 5 C -0.015939 -0.016868 6 H 0.000216 -0.000016 7 H -0.074261 0.002622 8 H 0.002622 -0.071522 Mulliken charges and spin densities: 1 2 1 C -0.376048 1.075415 2 H 0.203954 -0.090130 3 H 0.201362 -0.087086 4 C -0.292736 -0.802794 5 C -0.381707 1.018731 6 H 0.233441 0.054147 7 H 0.205423 -0.085053 8 H 0.206311 -0.083230 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.029268 0.898199 4 C -0.059295 -0.748647 5 C 0.030027 0.850448 Electronic spatial extent (au): = 173.4685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0208 Y= -0.0282 Z= 0.0000 Tot= 0.0350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9449 YY= -17.6687 ZZ= -22.3116 XY= 0.1483 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3635 YY= 1.6397 ZZ= -3.0032 XY= 0.1483 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1356 YYY= 0.3069 ZZZ= 0.0000 XYY= -0.1281 XXY= -0.7721 XXZ= 0.0001 XZZ= 0.0159 YZZ= -0.0483 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.6284 YYYY= -45.9716 ZZZZ= -23.1597 XXXY= 0.1769 XXXZ= -0.0012 YYYX= 0.4866 YYYZ= -0.0001 ZZZX= -0.0013 ZZZY= -0.0007 XXYY= -33.6872 XXZZ= -34.1878 YYZZ= -13.4048 XXYZ= 0.0000 YYXZ= -0.0003 ZZXY= 0.0586 N-N= 6.615858926188D+01 E-N=-4.013739360674D+02 KE= 1.156700067025D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18501 207.98608 74.21460 69.37669 2 H(1) -0.02229 -99.64810 -35.55692 -33.23903 3 H(1) -0.02179 -97.40452 -34.75635 -32.49065 4 C(13) -0.14414 -162.03777 -57.81910 -54.04998 5 C(13) 0.17265 194.09487 69.25787 64.74308 6 H(1) 0.01408 62.92073 22.45168 20.98810 7 H(1) -0.02117 -94.60598 -33.75777 -31.55716 8 H(1) -0.02088 -93.33611 -33.30464 -31.13358 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.370894 -0.364926 0.735820 2 Atom 0.037523 -0.026050 -0.011473 3 Atom -0.053402 0.066876 -0.013474 4 Atom 0.241712 0.195250 -0.436962 5 Atom -0.349771 -0.345413 0.695184 6 Atom 0.035169 -0.030738 -0.004431 7 Atom 0.035717 -0.025057 -0.010660 8 Atom -0.049332 0.062261 -0.012929 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.019905 -0.000002 -0.000015 2 Atom 0.059522 0.000000 -0.000001 3 Atom -0.007388 0.000000 0.000002 4 Atom 0.005777 0.000012 0.000030 5 Atom -0.021824 -0.000013 -0.000059 6 Atom -0.007617 0.000000 -0.000002 7 Atom -0.056071 -0.000003 -0.000001 8 Atom 0.006046 0.000000 0.000004 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3880 -52.071 -18.580 -17.369 0.7577 -0.6526 0.0000 1 C(13) Bbb -0.3478 -46.669 -16.653 -15.567 0.6526 0.7577 0.0000 Bcc 0.7358 98.740 35.233 32.936 0.0000 0.0000 1.0000 Baa -0.0617 -32.942 -11.755 -10.988 -0.5143 0.8576 0.0000 2 H(1) Bbb -0.0115 -6.122 -2.184 -2.042 0.0000 0.0000 1.0000 Bcc 0.0732 39.064 13.939 13.030 0.8576 0.5143 0.0000 Baa -0.0539 -28.734 -10.253 -9.585 0.9981 0.0611 0.0000 3 H(1) Bbb -0.0135 -7.189 -2.565 -2.398 0.0000 0.0000 1.0000 Bcc 0.0673 35.923 12.818 11.983 -0.0611 0.9981 0.0000 Baa -0.4370 -58.636 -20.923 -19.559 0.0000 0.0000 1.0000 4 C(13) Bbb 0.1945 26.106 9.315 8.708 -0.1216 0.9926 0.0000 Bcc 0.2424 32.530 11.608 10.851 0.9926 0.1216 0.0000 Baa -0.3695 -49.587 -17.694 -16.540 0.7414 0.6711 0.0000 5 C(13) Bbb -0.3257 -43.700 -15.593 -14.577 -0.6711 0.7414 0.0000 Bcc 0.6952 93.287 33.287 31.117 0.0000 -0.0001 1.0000 Baa -0.0316 -16.864 -6.017 -5.625 0.1133 0.9936 0.0001 6 H(1) Bbb -0.0044 -2.364 -0.844 -0.789 0.0000 -0.0001 1.0000 Bcc 0.0360 19.228 6.861 6.414 0.9936 -0.1133 0.0000 Baa -0.0584 -31.184 -11.127 -10.402 0.5116 0.8592 0.0001 7 H(1) Bbb -0.0107 -5.687 -2.029 -1.897 0.0000 -0.0001 1.0000 Bcc 0.0691 36.871 13.157 12.299 0.8592 -0.5116 0.0000 Baa -0.0497 -26.496 -9.454 -8.838 0.9985 -0.0539 0.0000 8 H(1) Bbb -0.0129 -6.898 -2.461 -2.301 0.0000 -0.0001 1.0000 Bcc 0.0626 33.394 11.916 11.139 0.0539 0.9985 0.0001 --------------------------------------------------------------------------------- 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 -0.065017846 0.004836987 -0.000001886 2 1 0.011437813 -0.013279759 0.000001130 3 1 0.011387385 0.011818456 -0.000000211 4 6 -0.004686556 0.060496331 0.000004906 5 6 0.057556774 -0.064008583 -0.000002790 6 1 0.002489910 -0.017830761 -0.000002178 7 1 -0.016995742 0.001439164 -0.000000398 8 1 0.003828263 0.016528164 0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.065017846 RMS 0.026474665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062728569 RMS 0.017698378 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 --- 0.02681 0.02681 0.02890 0.03069 0.03069 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.53930 0.60481 RFO step: Lambda=-1.56346228D-02 EMin= 2.68137385D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05323553 RMS(Int)= 0.00097444 Iteration 2 RMS(Cart)= 0.00103166 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.01735 0.00000 -0.04897 -0.04897 2.02645 R2 2.07542 -0.01610 0.00000 -0.04543 -0.04543 2.02999 R3 2.56096 0.04219 0.00000 0.07603 0.07603 2.63699 R4 2.50562 0.06273 0.00000 0.10110 0.10110 2.60672 R5 2.07542 -0.01518 0.00000 -0.04284 -0.04284 2.03258 R6 2.07542 -0.01700 0.00000 -0.04796 -0.04796 2.02746 R7 2.07542 -0.01662 0.00000 -0.04691 -0.04691 2.02851 A1 1.99956 0.00390 0.00000 0.02221 0.02221 2.02177 A2 2.14180 -0.00118 0.00000 -0.00669 -0.00669 2.13510 A3 2.14183 -0.00273 0.00000 -0.01552 -0.01552 2.12632 A4 2.14180 0.01143 0.00000 0.04849 0.04849 2.19028 A5 1.99956 0.00433 0.00000 0.03294 0.03294 2.03249 A6 2.14183 -0.01575 0.00000 -0.08142 -0.08142 2.06041 A7 2.14180 0.00035 0.00000 0.00201 0.00201 2.14381 A8 2.14183 -0.00369 0.00000 -0.02103 -0.02103 2.12080 A9 1.99956 0.00334 0.00000 0.01902 0.01902 2.01858 D1 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D2 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D4 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D5 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D6 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.062729 0.000450 NO RMS Force 0.017698 0.000300 NO Maximum Displacement 0.123231 0.001800 NO RMS Displacement 0.053495 0.001200 NO Predicted change in Energy=-8.117906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689574 0.938928 -0.021344 2 1 0 -2.247114 1.854945 -0.021329 3 1 0 -2.272031 0.036319 -0.021376 4 6 0 -0.294355 0.914443 -0.021339 5 6 0 0.486729 -0.222527 -0.021384 6 1 0 0.201608 1.868865 -0.021289 7 1 0 1.559168 -0.191499 -0.021370 8 1 0 0.050145 -1.203174 -0.021439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072351 0.000000 3 H 1.074225 1.818796 0.000000 4 C 1.395434 2.167444 2.163863 0.000000 5 C 2.466835 3.433626 2.770877 1.379417 0.000000 6 H 2.107452 2.448762 3.078492 1.075593 2.110738 7 H 3.439796 4.321541 3.837967 2.158392 1.072888 8 H 2.759570 3.824852 2.632270 2.145456 1.073440 6 7 8 6 H 0.000000 7 H 2.467401 0.000000 8 H 3.075770 1.816765 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 -1.235547 0.193412 -0.000013 2 1 0 -2.158500 -0.352569 -0.000028 3 1 0 -1.324842 1.263919 0.000019 4 6 0 0.007122 -0.441419 -0.000018 5 6 0 1.231288 0.194357 0.000027 6 1 0 -0.004283 -1.516952 -0.000068 7 1 0 2.163015 -0.337594 0.000013 8 1 0 1.307428 1.265094 0.000082 --------------------------------------------------------------------- Rotational constants (GHZ): 56.0276380 10.2272599 8.6485563 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9652116779 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: "TC_CH2CHCH2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000001 -0.000001 -0.002107 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9415 S= 0.5915 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) = -115.822689187 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9735 S= 0.6061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9735, after 0.7589 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 0.000360888 -0.004089565 -0.000000843 2 1 0.002824858 0.001702959 0.000000667 3 1 0.001927835 -0.001558141 -0.000000303 4 6 -0.006138117 0.009383174 0.000001056 5 6 0.002199172 -0.008676105 -0.000000350 6 1 0.001552311 -0.000262001 -0.000000475 7 1 -0.000511002 0.003612120 0.000000081 8 1 -0.002215945 -0.000112442 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.009383174 RMS 0.003294064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005182011 RMS 0.002347678 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= -7.58D-03 DEPred=-8.12D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0454D-01 5.8828D-01 Trust test= 9.34D-01 RLast= 1.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02878 0.03069 0.03069 Eigenvalues --- 0.15025 0.16000 0.16000 0.16000 0.16288 Eigenvalues --- 0.22893 0.33810 0.33875 0.33875 0.33875 Eigenvalues --- 0.34797 0.56359 0.59104 RFO step: Lambda=-5.72653915D-04 EMin= 2.68137384D-02 Quartic linear search produced a step of -0.00166. Iteration 1 RMS(Cart)= 0.01533058 RMS(Int)= 0.00009120 Iteration 2 RMS(Cart)= 0.00011671 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02645 -0.00001 0.00008 -0.00188 -0.00180 2.02465 R2 2.02999 0.00026 0.00008 -0.00093 -0.00086 2.02914 R3 2.63699 -0.00518 -0.00013 -0.00672 -0.00685 2.63014 R4 2.60672 0.00397 -0.00017 0.01035 0.01018 2.61690 R5 2.03258 0.00048 0.00007 -0.00019 -0.00012 2.03246 R6 2.02746 -0.00041 0.00008 -0.00300 -0.00292 2.02455 R7 2.02851 0.00100 0.00008 0.00119 0.00127 2.02978 A1 2.02177 0.00390 -0.00004 0.02505 0.02501 2.04678 A2 2.13510 -0.00279 0.00001 -0.01759 -0.01757 2.11753 A3 2.12632 -0.00111 0.00003 -0.00747 -0.00744 2.11888 A4 2.19028 -0.00464 -0.00008 -0.01918 -0.01926 2.17102 A5 2.03249 0.00384 -0.00005 0.02120 0.02114 2.05363 A6 2.06041 0.00080 0.00014 -0.00201 -0.00188 2.05853 A7 2.14381 -0.00356 0.00000 -0.02207 -0.02207 2.12174 A8 2.12080 -0.00023 0.00003 -0.00219 -0.00215 2.11864 A9 2.01858 0.00379 -0.00003 0.02426 0.02423 2.04281 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D2 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D4 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.005182 0.000450 NO RMS Force 0.002348 0.000300 NO Maximum Displacement 0.036950 0.001800 NO RMS Displacement 0.015370 0.001200 NO Predicted change in Energy=-2.873369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687286 0.933451 -0.021347 2 1 0 -2.237647 1.852689 -0.021318 3 1 0 -2.253413 0.021044 -0.021386 4 6 0 -0.295512 0.923345 -0.021338 5 6 0 0.478345 -0.225058 -0.021383 6 1 0 0.210753 1.872274 -0.021293 7 1 0 1.548743 -0.180051 -0.021372 8 1 0 0.030592 -1.201394 -0.021431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071399 0.000000 3 H 1.073772 1.831713 0.000000 4 C 1.391811 2.153037 2.155813 0.000000 5 C 2.456034 3.419597 2.742822 1.384805 0.000000 6 H 2.117532 2.448478 3.082072 1.075532 2.114333 7 H 3.422247 4.297532 3.807471 2.149130 1.071344 8 H 2.740195 3.804252 2.590567 2.149619 1.074112 6 7 8 6 H 0.000000 7 H 2.449950 0.000000 8 H 3.078943 1.829733 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 -1.229246 0.197979 -0.000010 2 1 0 -2.147999 -0.353191 -0.000039 3 1 0 -1.298319 1.269527 0.000029 4 6 0 0.002891 -0.449304 -0.000019 5 6 0 1.226787 0.198587 0.000026 6 1 0 0.001953 -1.524835 -0.000064 7 1 0 2.149526 -0.345775 0.000015 8 1 0 1.292248 1.270702 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9036161 10.3389314 8.7005297 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 65.0276930930 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.13D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "TC_CH2CHCH2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000501 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9739 S= 0.6063 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) = -115.823017251 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9744 S= 0.6065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9744, after 0.7589 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 0.001783802 -0.000149794 -0.000000104 2 1 -0.000212253 0.000714935 0.000000195 3 1 0.000489294 -0.000412290 -0.000000123 4 6 -0.003379018 0.001603250 0.000000079 5 6 0.000989666 -0.002587305 -0.000000005 6 1 0.000119589 -0.000023751 -0.000000085 7 1 0.000781710 0.000539433 -0.000000021 8 1 -0.000572791 0.000315521 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003379018 RMS 0.001064117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002106413 RMS 0.000701361 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.28D-04 DEPred=-2.87D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 8.4853D-01 1.6582D-01 Trust test= 1.14D+00 RLast= 5.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02876 0.03069 0.03069 Eigenvalues --- 0.12935 0.16000 0.16000 0.16154 0.16847 Eigenvalues --- 0.23209 0.33864 0.33875 0.33875 0.34497 Eigenvalues --- 0.34837 0.52046 0.59156 RFO step: Lambda=-2.59757786D-05 EMin= 2.68137377D-02 Quartic linear search produced a step of 0.16852. Iteration 1 RMS(Cart)= 0.00393697 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00000993 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 2.02465 0.00072 -0.00030 0.00236 0.00206 2.02671 R2 2.02914 0.00009 -0.00014 0.00009 -0.00005 2.02908 R3 2.63014 -0.00206 -0.00115 -0.00308 -0.00423 2.62591 R4 2.61690 0.00211 0.00172 0.00358 0.00529 2.62219 R5 2.03246 0.00004 -0.00002 -0.00018 -0.00020 2.03226 R6 2.02455 0.00080 -0.00049 0.00278 0.00229 2.02684 R7 2.02978 -0.00005 0.00021 -0.00066 -0.00045 2.02933 A1 2.04678 0.00055 0.00422 0.00114 0.00535 2.05213 A2 2.11753 0.00018 -0.00296 0.00341 0.00045 2.11798 A3 2.11888 -0.00073 -0.00125 -0.00455 -0.00580 2.11307 A4 2.17102 -0.00023 -0.00325 0.00147 -0.00178 2.16924 A5 2.05363 0.00024 0.00356 -0.00087 0.00269 2.05633 A6 2.05853 0.00000 -0.00032 -0.00060 -0.00091 2.05762 A7 2.12174 -0.00024 -0.00372 0.00095 -0.00277 2.11897 A8 2.11864 -0.00054 -0.00036 -0.00384 -0.00421 2.11444 A9 2.04281 0.00078 0.00408 0.00289 0.00697 2.04978 D1 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D2 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D3 0.00001 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 0.002106 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.013298 0.001800 NO RMS Displacement 0.003937 0.001200 NO Predicted change in Energy=-1.999706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686373 0.933807 -0.021348 2 1 0 -2.238517 1.853244 -0.021313 3 1 0 -2.246376 0.017661 -0.021391 4 6 0 -0.296830 0.924941 -0.021339 5 6 0 0.477558 -0.226482 -0.021383 6 1 0 0.211106 1.872858 -0.021295 7 1 0 1.549082 -0.179424 -0.021373 8 1 0 0.024927 -1.200304 -0.021428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072487 0.000000 3 H 1.073745 1.835600 0.000000 4 C 1.389572 2.152185 2.150323 0.000000 5 C 2.455375 3.420866 2.734854 1.387606 0.000000 6 H 2.117131 2.449702 3.079120 1.075428 2.116181 7 H 3.421615 4.298563 3.800572 2.151048 1.072556 8 H 2.735503 3.800965 2.577258 2.149463 1.073874 6 7 8 6 H 0.000000 7 H 2.449906 0.000000 8 H 3.078797 1.834460 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 -1.228089 0.198689 -0.000009 2 1 0 -2.149169 -0.350709 -0.000044 3 1 0 -1.288709 1.270721 0.000033 4 6 0 0.000719 -0.450112 -0.000019 5 6 0 1.227287 0.198718 0.000025 6 1 0 0.000438 -1.525540 -0.000063 7 1 0 2.149394 -0.349092 0.000015 8 1 0 1.288549 1.270844 0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7912737 10.3494568 8.7051514 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 65.0261209064 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: "TC_CH2CHCH2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000475 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9745 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) = -115.823038517 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.000828919 0.000276991 0.000000040 2 1 -0.000049593 -0.000255128 -0.000000006 3 1 -0.000209680 -0.000022841 -0.000000024 4 6 -0.001009876 0.000357198 -0.000000026 5 6 0.000595831 -0.000337745 0.000000027 6 1 0.000083620 0.000069908 0.000000008 7 1 -0.000205621 -0.000037587 -0.000000020 8 1 -0.000033601 -0.000050796 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009876 RMS 0.000326067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569641 RMS 0.000185700 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.13D-05 DEPred=-2.00D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 8.4853D-01 4.2780D-02 Trust test= 1.06D+00 RLast= 1.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02875 0.03069 0.03069 Eigenvalues --- 0.13227 0.16000 0.16052 0.16637 0.16917 Eigenvalues --- 0.23323 0.33872 0.33875 0.33876 0.34613 Eigenvalues --- 0.36311 0.44052 0.59134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.34120128D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06987 -0.06987 Iteration 1 RMS(Cart)= 0.00041025 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02671 -0.00019 0.00014 -0.00068 -0.00053 2.02617 R2 2.02908 0.00013 0.00000 0.00039 0.00039 2.02947 R3 2.62591 -0.00057 -0.00030 -0.00107 -0.00137 2.62454 R4 2.62219 0.00055 0.00037 0.00097 0.00134 2.62353 R5 2.03226 0.00010 -0.00001 0.00031 0.00030 2.03256 R6 2.02684 -0.00021 0.00016 -0.00073 -0.00057 2.02626 R7 2.02933 0.00006 -0.00003 0.00020 0.00017 2.02950 A1 2.05213 -0.00023 0.00037 -0.00143 -0.00106 2.05107 A2 2.11798 0.00012 0.00003 0.00065 0.00068 2.11866 A3 2.11307 0.00011 -0.00041 0.00078 0.00038 2.11345 A4 2.16924 0.00002 -0.00012 -0.00001 -0.00013 2.16911 A5 2.05633 0.00003 0.00019 0.00034 0.00053 2.05686 A6 2.05762 -0.00005 -0.00006 -0.00034 -0.00040 2.05722 A7 2.11897 0.00004 -0.00019 0.00017 -0.00003 2.11895 A8 2.11444 -0.00003 -0.00029 -0.00014 -0.00043 2.11400 A9 2.04978 -0.00001 0.00049 -0.00003 0.00046 2.05024 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 0.000570 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.001051 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.119392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685926 0.933958 -0.021348 2 1 0 -2.238701 1.852688 -0.021313 3 1 0 -2.246233 0.017757 -0.021392 4 6 0 -0.297107 0.925321 -0.021339 5 6 0 0.477710 -0.226665 -0.021383 6 1 0 0.211256 1.873188 -0.021295 7 1 0 1.548928 -0.179561 -0.021373 8 1 0 0.024649 -1.200386 -0.021427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072205 0.000000 3 H 1.073949 1.834946 0.000000 4 C 1.388847 2.151696 2.150061 0.000000 5 C 2.455274 3.420906 2.734887 1.388313 0.000000 6 H 2.116945 2.450042 3.079265 1.075586 2.116691 7 H 3.421141 4.298391 3.800287 2.151420 1.072253 8 H 2.735232 3.800528 2.576970 2.149920 1.073964 6 7 8 6 H 0.000000 7 H 2.450132 0.000000 8 H 3.079234 1.834533 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 -1.227754 0.198683 -0.000009 2 1 0 -2.149162 -0.349616 -0.000045 3 1 0 -1.288407 1.270918 0.000034 4 6 0 0.000181 -0.450216 -0.000018 5 6 0 1.227520 0.198669 0.000025 6 1 0 0.000092 -1.525802 -0.000062 7 1 0 2.149229 -0.349215 0.000016 8 1 0 1.288563 1.270897 0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7817014 10.3504094 8.7055836 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 65.0269811698 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: "TC_CH2CHCH2_opt_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000082 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 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) = -115.823039912 A.U. after 9 cycles NFock= 9 Conv=0.96D-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 0.000329125 -0.000010979 0.000000008 2 1 -0.000093245 -0.000020772 -0.000000008 3 1 -0.000075352 0.000054013 0.000000006 4 6 -0.000281949 0.000083811 -0.000000010 5 6 0.000084210 -0.000048555 0.000000002 6 1 0.000004365 -0.000019815 0.000000008 7 1 0.000010151 -0.000038084 -0.000000004 8 1 0.000022695 0.000000380 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329125 RMS 0.000096742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160386 RMS 0.000056396 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= -1.39D-06 DEPred=-1.12D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-03 DXNew= 8.4853D-01 8.0088D-03 Trust test= 1.25D+00 RLast= 2.67D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02875 0.03069 0.03069 Eigenvalues --- 0.13499 0.14165 0.16002 0.16172 0.16847 Eigenvalues --- 0.23430 0.33640 0.33875 0.33942 0.34695 Eigenvalues --- 0.36244 0.38867 0.58904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.64385556D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35321 -0.37064 0.01743 Iteration 1 RMS(Cart)= 0.00029008 RMS(Int)= 0.00000008 Iteration 2 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 2.02617 0.00003 -0.00022 0.00033 0.00011 2.02628 R2 2.02947 -0.00001 0.00014 -0.00012 0.00002 2.02949 R3 2.62454 -0.00016 -0.00041 -0.00018 -0.00059 2.62395 R4 2.62353 0.00014 0.00038 0.00005 0.00043 2.62396 R5 2.03256 -0.00002 0.00011 -0.00013 -0.00002 2.03254 R6 2.02626 0.00001 -0.00024 0.00026 0.00002 2.02628 R7 2.02950 -0.00001 0.00007 -0.00007 0.00000 2.02949 A1 2.05107 -0.00012 -0.00047 -0.00053 -0.00099 2.05008 A2 2.11866 0.00006 0.00023 0.00026 0.00049 2.11916 A3 2.11345 0.00006 0.00023 0.00027 0.00050 2.11395 A4 2.16911 0.00005 -0.00002 0.00022 0.00020 2.16931 A5 2.05686 -0.00001 0.00014 -0.00007 0.00008 2.05693 A6 2.05722 -0.00004 -0.00013 -0.00015 -0.00028 2.05694 A7 2.11895 0.00004 0.00004 0.00018 0.00022 2.11916 A8 2.11400 0.00000 -0.00008 0.00003 -0.00005 2.11396 A9 2.05024 -0.00004 0.00004 -0.00021 -0.00017 2.05007 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 0.000160 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.860750D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3888 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.3883 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.0756 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(5,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.5178 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.3905 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.0917 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 124.2808 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 117.8493 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8699 -DE/DX = 0.0 ! ! A7 A(4,5,7) 121.4067 -DE/DX = 0.0 ! ! A8 A(4,5,8) 121.1235 -DE/DX = 0.0 ! ! A9 A(7,5,8) 117.4698 -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(1,4,5,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 0.0 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685926 0.933958 -0.021348 2 1 0 -2.238701 1.852688 -0.021313 3 1 0 -2.246233 0.017757 -0.021392 4 6 0 -0.297107 0.925321 -0.021339 5 6 0 0.477710 -0.226665 -0.021383 6 1 0 0.211256 1.873188 -0.021295 7 1 0 1.548928 -0.179561 -0.021373 8 1 0 0.024649 -1.200386 -0.021427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072205 0.000000 3 H 1.073949 1.834946 0.000000 4 C 1.388847 2.151696 2.150061 0.000000 5 C 2.455274 3.420906 2.734887 1.388313 0.000000 6 H 2.116945 2.450042 3.079265 1.075586 2.116691 7 H 3.421141 4.298391 3.800287 2.151420 1.072253 8 H 2.735232 3.800528 2.576970 2.149920 1.073964 6 7 8 6 H 0.000000 7 H 2.450132 0.000000 8 H 3.079234 1.834533 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 -1.227754 0.198683 -0.000009 2 1 0 -2.149162 -0.349616 -0.000045 3 1 0 -1.288407 1.270918 0.000034 4 6 0 0.000181 -0.450216 -0.000018 5 6 0 1.227520 0.198669 0.000025 6 1 0 0.000092 -1.525802 -0.000062 7 1 0 2.149229 -0.349215 0.000016 8 1 0 1.288563 1.270897 0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7817014 10.3504094 8.7055836 ********************************************************************** 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 -1.07194 -0.94486 Alpha occ. eigenvalues -- -0.75870 -0.65685 -0.60318 -0.53999 -0.50766 Alpha occ. eigenvalues -- -0.46074 -0.33664 Alpha virt. eigenvalues -- 0.23152 0.28172 0.30863 0.32957 0.37783 Alpha virt. eigenvalues -- 0.39118 0.53004 0.58424 0.87947 0.90294 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02663 1.08342 1.12329 Alpha virt. eigenvalues -- 1.12839 1.30909 1.34494 1.38282 1.41029 Alpha virt. eigenvalues -- 1.56147 1.60756 1.73863 1.82616 2.07175 Beta occ. eigenvalues -- -11.18024 -11.15335 -11.15309 -1.05743 -0.86915 Beta occ. eigenvalues -- -0.74871 -0.64759 -0.59266 -0.52853 -0.50418 Beta occ. eigenvalues -- -0.40716 Beta virt. eigenvalues -- 0.13007 0.27089 0.28822 0.31848 0.34899 Beta virt. eigenvalues -- 0.38800 0.39229 0.53160 0.59050 0.88573 Beta virt. eigenvalues -- 0.90773 1.00470 1.03558 1.09276 1.10779 Beta virt. eigenvalues -- 1.11227 1.13325 1.31479 1.35484 1.38387 Beta virt. eigenvalues -- 1.41726 1.56706 1.61112 1.74701 1.86440 Beta virt. eigenvalues -- 2.06959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343835 0.389378 0.392806 0.386791 -0.089454 -0.036090 2 H 0.389378 0.463614 -0.020193 -0.045942 0.002235 -0.001175 3 H 0.392806 -0.020193 0.465774 -0.051682 0.001499 0.001808 4 C 0.386791 -0.045942 -0.051682 5.309908 0.387045 0.398688 5 C -0.089454 0.002235 0.001499 0.387045 5.343519 -0.036102 6 H -0.036090 -0.001175 0.001808 0.398688 -0.036102 0.444009 7 H 0.002236 -0.000044 0.000019 -0.045951 0.389400 -0.001182 8 H 0.001483 0.000019 0.001596 -0.051662 0.392830 0.001809 7 8 1 C 0.002236 0.001483 2 H -0.000044 0.000019 3 H 0.000019 0.001596 4 C -0.045951 -0.051662 5 C 0.389400 0.392830 6 H -0.001182 0.001809 7 H 0.463678 -0.020235 8 H -0.020235 0.465804 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.160362 -0.018103 -0.018457 -0.008442 -0.030221 -0.004158 2 H -0.018103 -0.074801 0.002506 0.002575 -0.000020 0.000210 3 H -0.018457 0.002506 -0.072415 0.002706 0.000025 -0.000001 4 C -0.008442 0.002575 0.002706 -0.881547 -0.008385 0.015424 5 C -0.030221 -0.000020 0.000025 -0.008385 1.159274 -0.004153 6 H -0.004158 0.000210 -0.000001 0.015424 -0.004153 0.050413 7 H -0.000019 0.000005 -0.000010 0.002575 -0.018084 0.000210 8 H 0.000024 -0.000010 -0.000069 0.002704 -0.018435 -0.000001 7 8 1 C -0.000019 0.000024 2 H 0.000005 -0.000010 3 H -0.000010 -0.000069 4 C 0.002575 0.002704 5 C -0.018084 -0.018435 6 H 0.000210 -0.000001 7 H -0.074745 0.002510 8 H 0.002510 -0.072351 Mulliken charges and spin densities: 1 2 1 C -0.390984 1.080985 2 H 0.212107 -0.087638 3 H 0.208373 -0.085713 4 C -0.287196 -0.872391 5 C -0.390970 1.080001 6 H 0.228235 0.057944 7 H 0.212079 -0.087560 8 H 0.208355 -0.085628 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.029496 0.907634 4 C -0.058960 -0.814447 5 C 0.029464 0.906813 Electronic spatial extent (au): = 179.1597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0293 Z= 0.0000 Tot= 0.0293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7705 YY= -17.6622 ZZ= -22.3678 XY= 0.0014 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4963 YY= 1.6047 ZZ= -3.1010 XY= 0.0014 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0029 YYY= 0.4373 ZZZ= 0.0000 XYY= -0.0004 XXY= -0.9671 XXZ= 0.0000 XZZ= 0.0003 YZZ= -0.0200 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9504 YYYY= -45.4788 ZZZZ= -23.3136 XXXY= 0.0084 XXXZ= -0.0007 YYYX= 0.0019 YYYZ= -0.0002 ZZZX= -0.0012 ZZZY= -0.0007 XXYY= -34.6752 XXZZ= -35.6015 YYZZ= -13.2339 XXYZ= 0.0000 YYXZ= -0.0003 ZZXY= 0.0007 N-N= 6.502698116984D+01 E-N=-3.990540988720D+02 KE= 1.155874749298D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18479 207.74211 74.12755 69.29531 2 H(1) -0.02194 -98.08442 -34.99896 -32.71744 3 H(1) -0.02148 -95.99308 -34.25272 -32.01984 4 C(13) -0.16278 -182.99308 -65.29648 -61.03992 5 C(13) 0.18458 207.49980 74.04108 69.21448 6 H(1) 0.01482 66.25672 23.64204 22.10086 7 H(1) -0.02192 -97.99644 -34.96757 -32.68809 8 H(1) -0.02146 -95.90196 -34.22020 -31.98945 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367735 -0.365722 0.733457 2 Atom 0.032131 -0.022580 -0.009551 3 Atom -0.055515 0.067113 -0.011598 4 Atom 0.260043 0.218600 -0.478643 5 Atom -0.367404 -0.365355 0.732759 6 Atom 0.042086 -0.037913 -0.004173 7 Atom 0.032152 -0.022613 -0.009539 8 Atom -0.055441 0.067028 -0.011587 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014846 -0.000015 -0.000045 2 Atom 0.063157 0.000003 0.000000 3 Atom -0.003591 -0.000001 0.000003 4 Atom 0.000055 0.000010 0.000029 5 Atom -0.014921 -0.000016 -0.000045 6 Atom -0.000020 0.000001 -0.000001 7 Atom -0.063067 -0.000002 -0.000001 8 Atom 0.003638 0.000000 0.000003 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3816 -51.208 -18.272 -17.081 0.7306 -0.6828 0.0000 1 C(13) Bbb -0.3518 -47.215 -16.847 -15.749 0.6828 0.7306 0.0000 Bcc 0.7335 98.423 35.120 32.830 0.0000 0.0000 1.0000 Baa -0.0641 -34.175 -12.194 -11.399 -0.5489 0.8359 0.0000 2 H(1) Bbb -0.0096 -5.096 -1.818 -1.700 0.0000 0.0000 1.0000 Bcc 0.0736 39.271 14.013 13.099 0.8359 0.5489 0.0000 Baa -0.0556 -29.676 -10.589 -9.899 0.9996 0.0292 0.0000 3 H(1) Bbb -0.0116 -6.188 -2.208 -2.064 0.0000 0.0000 1.0000 Bcc 0.0672 35.864 12.797 11.963 -0.0292 0.9996 0.0000 Baa -0.4786 -64.229 -22.919 -21.425 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2186 29.334 10.467 9.785 -0.0013 1.0000 0.0000 Bcc 0.2600 34.895 12.452 11.640 1.0000 0.0013 0.0000 Baa -0.3813 -51.172 -18.259 -17.069 0.7309 0.6825 0.0000 5 C(13) Bbb -0.3514 -47.158 -16.827 -15.730 -0.6825 0.7309 0.0000 Bcc 0.7328 98.329 35.086 32.799 0.0000 0.0000 1.0000 Baa -0.0379 -20.229 -7.218 -6.748 0.0003 1.0000 0.0000 6 H(1) Bbb -0.0042 -2.226 -0.794 -0.743 0.0000 0.0000 1.0000 Bcc 0.0421 22.455 8.013 7.490 1.0000 -0.0003 0.0000 Baa -0.0640 -34.139 -12.182 -11.388 0.5485 0.8361 0.0000 7 H(1) Bbb -0.0095 -5.090 -1.816 -1.698 0.0000 0.0000 1.0000 Bcc 0.0735 39.229 13.998 13.085 0.8361 -0.5485 0.0000 Baa -0.0555 -29.638 -10.576 -9.886 0.9996 -0.0297 0.0000 8 H(1) Bbb -0.0116 -6.182 -2.206 -2.062 0.0000 0.0000 1.0000 Bcc 0.0671 35.820 12.782 11.948 0.0297 0.9996 0.0000 --------------------------------------------------------------------------------- 1\1\GINC-DYN1211-52\FOpt\UHF\3-21G\C3H5(2)\TC1309\03-Feb-2014\0\\# opt hf/3-21g geom=connectivity\\Title Card Required\\0,2\C,-1.6859264908, 0.9339579421,-0.0213483785\H,-2.2387005134,1.8526876877,-0.0213127724\ H,-2.2462326696,0.01775708,-0.02139163\C,-0.2971068164,0.925320512,-0. 0213389382\C,0.477710289,-0.2266648893,-0.0213827249\H,0.2112558367,1. 8731884784,-0.0212949226\H,1.5489279439,-0.1795611406,-0.0213731178\H, 0.0246487106,-1.2003863802,-0.0214274757\\Version=EM64M-G09RevD.01\Sta te=2-A\HF=-115.8230399\S2=0.974684\S2-1=0.\S2A=0.758975\RMSD=9.613e-09 \RMSF=9.674e-05\Dipole=0.0054507,0.0101749,0.0000005\Quadrupole=1.1295 969,1.1759033,-2.3055002,0.0329918,0.0000255,0.0001491\PG=C01 [X(C3H5) ]\\@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 24.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 17:04:52 2014.